**Optimized Coordinates of variable substituents (Table S2) #Calc 1_S Fe 0.000371000000 -0.000566000000 -0.646476000000 N 1.564083000000 -0.321224000000 -1.061840000000 N -1.562816000000 0.319402000000 -1.064355000000 C -0.000751000000 0.000985000000 1.211330000000 C 2.786459000000 -0.669187000000 -1.535058000000 C -2.784521000000 0.666566000000 -1.539893000000 N -1.007665000000 -0.408685000000 2.067475000000 N 1.005073000000 0.412104000000 2.068064000000 C 3.712826000000 0.350819000000 -1.931914000000 C 3.134675000000 -2.055635000000 -1.656770000000 C -3.710397000000 -0.354113000000 -1.936180000000 C -3.132507000000 2.052810000000 -1.664590000000 C -0.627255000000 -0.257651000000 3.405292000000 C -2.245074000000 -1.079970000000 1.750795000000 C 0.622948000000 0.263343000000 3.405649000000 C 2.242854000000 1.082922000000 1.751839000000 C 4.966340000000 -0.038227000000 -2.409435000000 C 3.267330000000 1.800028000000 -1.893392000000 C 4.394567000000 -2.383907000000 -2.161724000000 C 2.114053000000 -3.111899000000 -1.274958000000 C -4.963240000000 0.034126000000 -2.416108000000 C -3.265057000000 -1.803276000000 -1.894360000000 C -4.391701000000 2.380221000000 -2.171843000000 C -2.112376000000 3.109734000000 -1.283283000000 H -1.279150000000 -0.563578000000 4.213516000000 C -2.209348000000 -2.466016000000 1.473771000000 C -3.444994000000 -0.351448000000 1.864835000000 H 1.273803000000 0.570657000000 4.214184000000 C 2.207395000000 2.468498000000 1.472424000000 C 3.442674000000 0.354687000000 1.868696000000 H 5.689743000000 0.723055000000 -2.706640000000 C 5.308723000000 -1.390094000000 -2.526988000000 H 2.657799000000 1.915404000000 -0.982783000000 C 4.418150000000 2.811499000000 -1.846057000000 C 2.343694000000 2.085612000000 -3.096901000000 H 4.681605000000 -3.432411000000 -2.257755000000 H 1.569053000000 -2.719783000000 -0.398408000000 C 1.082847000000 -3.258677000000 -2.412894000000 C 2.725248000000 -4.469116000000 -0.904462000000 H -5.686278000000 -0.727655000000 -2.712920000000 C -5.305403000000 1.385792000000 -2.536557000000 H -2.656900000000 -1.917013000000 -0.982627000000 C -4.416011000000 -2.814589000000 -1.846871000000 C -2.339662000000 -2.091146000000 -3.095970000000 H -4.678563000000 3.428559000000 -2.270174000000 H -1.568634000000 2.719213000000 -0.405240000000 C -1.079542000000 3.254373000000 -2.420015000000 C -2.724044000000 4.467658000000 -0.916171000000 C -3.436591000000 -3.142405000000 1.454132000000 C -0.900438000000 -3.163002000000 1.113562000000 C -4.645170000000 -1.078969000000 1.822438000000 C -3.450624000000 1.171717000000 1.969991000000 C 3.434617000000 3.144936000000 1.453202000000 C 0.898900000000 3.164817000000 1.109434000000 C 4.642854000000 1.082219000000 1.826586000000 C 3.448288000000 -1.168291000000 1.976498000000 H 6.293871000000 -1.670607000000 -2.906559000000 H 5.130605000000 2.575648000000 -1.043262000000 H 4.020460000000 3.820285000000 -1.655900000000 H 4.965896000000 2.851468000000 -2.801651000000 H 2.894342000000 1.962984000000 -4.043137000000 H 1.956647000000 3.115441000000 -3.051534000000 H 1.485448000000 1.399460000000 -3.096958000000 H 0.580590000000 -2.299077000000 -2.593223000000 H 0.312312000000 -3.999324000000 -2.152906000000 H 1.578000000000 -3.583270000000 -3.341552000000 H 3.176868000000 -4.967321000000 -1.777062000000 H 1.945409000000 -5.143141000000 -0.519291000000 H 3.500149000000 -4.370518000000 -0.129595000000 H -6.290021000000 1.665663000000 -2.917975000000 H -5.129597000000 -2.577274000000 -1.045513000000 H -4.018653000000 -3.823060000000 -1.654359000000 H -4.962393000000 -2.856220000000 -2.803175000000 H -2.888903000000 -1.970246000000 -4.043246000000 H -1.952748000000 -3.120913000000 -3.048120000000 H -1.481373000000 -1.405052000000 -3.096034000000 H -0.576975000000 2.294455000000 -2.597762000000 H -0.309424000000 3.995564000000 -2.160343000000 H -1.573367000000 3.577146000000 -3.350013000000 H -3.174394000000 4.964258000000 -1.790340000000 H -1.944730000000 5.142369000000 -0.531140000000 H -3.500059000000 4.370527000000 -0.142233000000 H -3.459416000000 -4.212406000000 1.247752000000 C -4.638970000000 -2.463054000000 1.660833000000 H -0.366057000000 -2.450478000000 0.454280000000 C -1.119789000000 -4.447919000000 0.303988000000 C 0.008064000000 -3.451090000000 2.324585000000 H -5.596525000000 -0.552708000000 1.906075000000 H -2.562325000000 1.525703000000 1.418828000000 C -3.349422000000 1.678423000000 3.423705000000 C -4.696514000000 1.785419000000 1.308070000000 H 3.457631000000 4.214589000000 1.245039000000 C 4.636775000000 2.466021000000 1.662592000000 H 0.365287000000 2.451136000000 0.450789000000 C 1.119179000000 4.448295000000 0.297830000000 C -0.011012000000 3.455035000000 2.318888000000 H 5.594135000000 0.556169000000 1.912363000000 H 2.560739000000 -1.523302000000 1.424786000000 C 3.345224000000 -1.672509000000 3.430949000000 C 4.695105000000 -1.783016000000 1.317277000000 H -5.582110000000 -3.013891000000 1.647750000000 H -0.150350000000 -4.835940000000 -0.037334000000 H -1.743235000000 -4.265837000000 -0.584163000000 H -1.592012000000 -5.240991000000 0.905717000000 H 0.260955000000 -2.541461000000 2.884347000000 H 0.952660000000 -3.902966000000 1.982235000000 H -0.477510000000 -4.156336000000 3.017966000000 H -4.171863000000 1.268379000000 4.031204000000 H -3.424035000000 2.776839000000 3.444932000000 H -2.398259000000 1.403258000000 3.896372000000 H -4.886919000000 1.359615000000 0.315175000000 H -4.558380000000 2.869789000000 1.190064000000 H -5.594082000000 1.638680000000 1.930230000000 H 5.579895000000 3.016897000000 1.649775000000 H 0.150135000000 4.835677000000 -0.045340000000 H 1.743685000000 4.264637000000 -0.589253000000 H 1.590662000000 5.242458000000 0.898698000000 H -0.264425000000 2.546409000000 2.880048000000 H -0.955273000000 3.906159000000 1.974629000000 H 0.473688000000 4.161624000000 3.011513000000 H 4.166831000000 -1.261349000000 4.038822000000 H 3.419911000000 -2.770880000000 3.454156000000 H 2.393418000000 -1.396625000000 3.901899000000 H 4.886801000000 -1.358869000000 0.323923000000 H 4.557220000000 -2.867594000000 1.200918000000 H 5.591831000000 -1.635147000000 1.940385000000 #Calc_1_T Fe 0.022541000000 0.014287000000 -0.618705000000 N 1.648296000000 -0.053139000000 -1.152243000000 N -1.606836000000 -0.156473000000 -1.110290000000 C -0.059355000000 0.140943000000 1.290257000000 C 2.762737000000 -0.536080000000 -1.748159000000 C -2.693877000000 0.506182000000 -1.593296000000 N -1.108270000000 -0.191508000000 2.130524000000 N 0.919001000000 0.585869000000 2.156768000000 C 3.771554000000 0.390844000000 -2.196166000000 C 2.980431000000 -1.950164000000 -1.931944000000 C -3.805448000000 -0.279790000000 -2.061053000000 C -2.782578000000 1.943052000000 -1.634750000000 C -0.769263000000 0.024489000000 3.469544000000 C -2.322747000000 -0.899068000000 1.789309000000 C 0.494497000000 0.516761000000 3.485348000000 C 2.274305000000 0.945370000000 1.816582000000 C 4.970975000000 -0.099911000000 -2.712477000000 C 3.458528000000 1.873951000000 -2.171346000000 C 4.198485000000 -2.382393000000 -2.462723000000 C 1.866571000000 -2.925636000000 -1.596400000000 C -4.918394000000 0.368383000000 -2.599680000000 C -3.704123000000 -1.792188000000 -1.989028000000 C -3.914606000000 2.537441000000 -2.195712000000 C -1.633219000000 2.780287000000 -1.111913000000 H -1.455585000000 -0.216735000000 4.271306000000 C -2.238925000000 -2.293297000000 1.585256000000 C -3.544862000000 -0.198790000000 1.780905000000 H 1.133394000000 0.832585000000 4.300366000000 C 2.559047000000 2.274021000000 1.440803000000 C 3.262208000000 -0.050929000000 1.933892000000 H 5.745588000000 0.598611000000 -3.035967000000 C 5.195739000000 -1.474812000000 -2.835404000000 H 2.814092000000 2.034340000000 -1.291635000000 C 4.690885000000 2.781020000000 -2.066543000000 C 2.632334000000 2.230947000000 -3.425481000000 H 4.383448000000 -3.450211000000 -2.591534000000 H 1.415262000000 -2.576938000000 -0.647256000000 C 0.766264000000 -2.851591000000 -2.676253000000 C 2.334607000000 -4.376042000000 -1.420942000000 H -5.763285000000 -0.221065000000 -2.961543000000 C -4.973296000000 1.764757000000 -2.684086000000 H -3.126239000000 -2.014232000000 -1.076912000000 C -5.059527000000 -2.504308000000 -1.894259000000 C -2.888522000000 -2.323179000000 -3.186035000000 H -3.984992000000 3.626261000000 -2.243055000000 H -1.163559000000 2.189625000000 -0.299048000000 C -0.572433000000 2.966758000000 -2.213362000000 C -2.049180000000 4.126803000000 -0.506209000000 C -3.442128000000 -3.002825000000 1.474380000000 C -0.893553000000 -2.997147000000 1.463688000000 C -4.719274000000 -0.959420000000 1.665745000000 C -3.604777000000 1.324441000000 1.842996000000 C 3.907903000000 2.610949000000 1.268241000000 C 1.437854000000 3.278305000000 1.189239000000 C 4.595325000000 0.335766000000 1.731037000000 C 2.905552000000 -1.495558000000 2.261073000000 H 6.142675000000 -1.840924000000 -3.238873000000 H 5.341434000000 2.481953000000 -1.233087000000 H 4.380611000000 3.824771000000 -1.901130000000 H 5.287958000000 2.766201000000 -2.992631000000 H 3.235380000000 2.081362000000 -4.335373000000 H 2.305511000000 3.282835000000 -3.396549000000 H 1.739962000000 1.594797000000 -3.494602000000 H 0.393197000000 -1.824082000000 -2.787467000000 H -0.087553000000 -3.490862000000 -2.406748000000 H 1.161830000000 -3.188787000000 -3.647173000000 H 2.708369000000 -4.795003000000 -2.368876000000 H 1.493070000000 -5.010038000000 -1.106180000000 H 3.132945000000 -4.465475000000 -0.669852000000 H -5.850134000000 2.251918000000 -3.116509000000 H -5.681469000000 -2.077591000000 -1.094103000000 H -4.905928000000 -3.571473000000 -1.671452000000 H -5.622889000000 -2.445855000000 -2.839849000000 H -3.414660000000 -2.120892000000 -4.132967000000 H -2.737368000000 -3.411808000000 -3.102983000000 H -1.903271000000 -1.840818000000 -3.223663000000 H -0.272614000000 1.994657000000 -2.629377000000 H 0.331331000000 3.450104000000 -1.816259000000 H -0.973612000000 3.586210000000 -3.030615000000 H -2.421039000000 4.824841000000 -1.272637000000 H -1.182780000000 4.604632000000 -0.025220000000 H -2.834682000000 4.002989000000 0.253444000000 H -3.418400000000 -4.081637000000 1.317199000000 C -4.671512000000 -2.347031000000 1.545666000000 H -0.198340000000 -2.272696000000 1.005325000000 C -0.945183000000 -4.207304000000 0.522121000000 C -0.323016000000 -3.395899000000 2.838757000000 H -5.685778000000 -0.455192000000 1.653675000000 H -2.694722000000 1.694531000000 1.341383000000 C -3.608605000000 1.863600000000 3.289010000000 C -4.823639000000 1.883304000000 1.089200000000 H 4.178176000000 3.624886000000 0.974047000000 C 4.915759000000 1.656665000000 1.425083000000 H 0.646795000000 2.723267000000 0.654420000000 C 1.869061000000 4.447651000000 0.291269000000 C 0.830935000000 3.823660000000 2.498424000000 H 5.388521000000 -0.409751000000 1.803361000000 H 1.853405000000 -1.644995000000 1.972454000000 C 3.038021000000 -1.783410000000 3.770553000000 C 3.746304000000 -2.502973000000 1.460562000000 H -5.598092000000 -2.918811000000 1.463332000000 H 0.072576000000 -4.586804000000 0.357803000000 H -1.370566000000 -3.930401000000 -0.453622000000 H -1.537952000000 -5.035675000000 0.940668000000 H -0.190809000000 -2.522617000000 3.493193000000 H 0.660975000000 -3.875998000000 2.717932000000 H -0.993459000000 -4.108717000000 3.344655000000 H -4.451843000000 1.436596000000 3.854657000000 H -3.723141000000 2.958877000000 3.282510000000 H -2.679091000000 1.630777000000 3.823892000000 H -4.931848000000 1.432989000000 0.094602000000 H -4.718069000000 2.969754000000 0.956917000000 H -5.754325000000 1.715715000000 1.654707000000 H 5.959478000000 1.942258000000 1.276581000000 H 0.994828000000 5.060545000000 0.028283000000 H 2.330287000000 4.098177000000 -0.643268000000 H 2.585776000000 5.109389000000 0.802911000000 H 0.405347000000 3.025646000000 3.120795000000 H 0.023773000000 4.538343000000 2.274100000000 H 1.599523000000 4.348852000000 3.087237000000 H 4.074846000000 -1.614876000000 4.102128000000 H 2.775355000000 -2.831076000000 3.984381000000 H 2.378471000000 -1.143140000000 4.371752000000 H 3.770971000000 -2.248465000000 0.393040000000 H 3.319161000000 -3.511365000000 1.569993000000 H 4.784350000000 -2.547811000000 1.825914000000 #Calc_2_S Fe 0.235850000000 -0.165075000000 0.068490000000 N 0.288259000000 -1.711660000000 -0.479696000000 N -0.928715000000 0.649364000000 0.849360000000 C 1.763312000000 0.986154000000 -0.127503000000 C -0.298772000000 -3.012988000000 -0.418891000000 C -2.168783000000 1.170008000000 1.296168000000 N 1.937295000000 2.042230000000 -0.992966000000 N 2.883637000000 1.002291000000 0.659489000000 C 0.236068000000 -3.667354000000 0.915764000000 C 0.159425000000 -3.874421000000 -1.654103000000 C -1.846756000000 -2.938160000000 -0.477147000000 C -1.890889000000 2.511602000000 2.076069000000 C -2.787883000000 0.121035000000 2.307638000000 C -3.123735000000 1.456243000000 0.109503000000 C 3.143167000000 2.692053000000 -0.741976000000 C 1.117083000000 2.290252000000 -2.163333000000 C 3.738028000000 2.037051000000 0.294839000000 C 3.267165000000 -0.056092000000 1.574764000000 F 1.579907000000 -3.532415000000 1.022795000000 F -0.029939000000 -5.004998000000 1.017000000000 F -0.328269000000 -3.059974000000 1.985046000000 F -0.230925000000 -3.275808000000 -2.807275000000 F -0.392012000000 -5.114426000000 -1.638398000000 F 1.507913000000 -4.031446000000 -1.714024000000 C -2.676576000000 -3.877998000000 0.149219000000 C -2.427493000000 -1.903228000000 -1.225416000000 F -1.324175000000 2.301158000000 3.291880000000 F -3.021510000000 3.233651000000 2.276279000000 F -1.031307000000 3.285767000000 1.367850000000 F -3.316531000000 -0.924928000000 1.642447000000 F -3.785480000000 0.673389000000 3.069689000000 F -1.858886000000 -0.356046000000 3.162449000000 C -4.515740000000 1.531737000000 0.269099000000 C -2.569445000000 1.646461000000 -1.163192000000 C 1.183401000000 1.347815000000 -3.218036000000 C 0.345496000000 3.467331000000 -2.239875000000 C 2.759637000000 -0.064704000000 2.890492000000 C 4.162594000000 -1.025204000000 1.082407000000 C -4.067115000000 -3.763672000000 0.043817000000 C -3.814157000000 -1.793492000000 -1.330122000000 C -5.336792000000 1.768997000000 -0.836967000000 C -3.392331000000 1.891169000000 -2.265585000000 C 0.405090000000 1.600575000000 -4.355162000000 C 2.115866000000 0.143995000000 -3.167510000000 C -0.397258000000 3.676509000000 -3.413752000000 C 0.309177000000 4.507847000000 -1.129436000000 C 3.207832000000 -1.093255000000 3.731041000000 C 1.768678000000 0.988319000000 3.371369000000 C 4.576301000000 -2.030088000000 1.969625000000 C 4.608786000000 -1.066026000000 -0.373697000000 C -4.640689000000 -2.722814000000 -0.691871000000 C -4.780300000000 1.946344000000 -2.108735000000 C -0.376314000000 2.753252000000 -4.455601000000 C 1.633123000000 -1.038545000000 -4.014296000000 C 3.542751000000 0.566044000000 -3.578332000000 C 1.281222000000 5.667129000000 -1.439510000000 C -1.106265000000 5.071566000000 -0.898147000000 C 4.109660000000 -2.060236000000 3.281086000000 C 0.965794000000 0.537103000000 4.599395000000 C 2.473425000000 2.330770000000 3.658223000000 C 6.137299000000 -1.149160000000 -0.523635000000 C 3.896394000000 -2.225447000000 -1.090302000000 H -1.488447000000 1.577253000000 -1.290276000000 H 3.469718000000 3.537304000000 -1.333936000000 H 4.687946000000 2.190929000000 0.792645000000 H 2.807675000000 -2.126852000000 -0.993113000000 H 0.585618000000 -1.278837000000 -3.795005000000 H 2.231982000000 -1.930106000000 -3.780860000000 H -1.785120000000 -1.162039000000 -1.699919000000 H 0.191326000000 1.279382000000 4.828914000000 H -4.968848000000 1.403204000000 1.250782000000 H -1.852271000000 4.270811000000 -0.816070000000 H -4.702366000000 -4.494956000000 0.548017000000 H -4.243257000000 -0.961028000000 -1.891550000000 H -6.419241000000 1.814652000000 -0.700375000000 H -2.933971000000 2.035993000000 -3.245645000000 H 0.419216000000 0.887863000000 -5.180006000000 H 2.146289000000 -0.211909000000 -2.127919000000 H -1.013818000000 4.571979000000 -3.499970000000 H 0.637051000000 4.018089000000 -0.200416000000 H 2.835933000000 -1.148565000000 4.753723000000 H 1.046536000000 1.143426000000 2.552348000000 H 5.256529000000 -2.807747000000 1.617219000000 H 4.289264000000 -0.135966000000 -0.866242000000 H -5.726829000000 -2.632285000000 -0.760902000000 H -5.426663000000 2.127537000000 -2.970319000000 H -0.971667000000 2.930872000000 -5.354145000000 H 1.736118000000 -0.843472000000 -5.093808000000 H 3.550872000000 0.933944000000 -4.616503000000 H 4.227778000000 -0.292968000000 -3.513505000000 H 3.937649000000 1.362442000000 -2.930874000000 H 2.316681000000 5.322566000000 -1.570627000000 H 1.269871000000 6.406154000000 -0.623740000000 H 0.982365000000 6.177808000000 -2.368383000000 H -1.408784000000 5.742661000000 -1.716987000000 H -1.128826000000 5.657425000000 0.031587000000 H 4.435916000000 -2.853245000000 3.957495000000 H 0.465354000000 -0.424184000000 4.418769000000 H 1.604628000000 0.442261000000 5.492256000000 H 3.217850000000 2.212344000000 4.461701000000 H 1.736389000000 3.082235000000 3.979856000000 H 2.988515000000 2.725536000000 2.770912000000 H 6.638730000000 -0.320986000000 0.000117000000 H 6.415177000000 -1.103330000000 -1.587939000000 H 6.534048000000 -2.093004000000 -0.119648000000 H 4.179225000000 -3.195584000000 -0.654859000000 H 4.157128000000 -2.243355000000 -2.159789000000 H -2.254471000000 -4.701705000000 0.721946000000 #Calc_2_T Fe 0.317479000000 -0.231619000000 0.245881000000 N 0.121798000000 -1.585233000000 -0.749493000000 N -0.878341000000 0.413556000000 1.201912000000 C 1.825186000000 1.011379000000 -0.149235000000 C -0.411586000000 -2.904377000000 -0.524566000000 C -2.160236000000 0.989710000000 1.412021000000 N 1.975986000000 2.045004000000 -1.035914000000 N 2.941575000000 1.075672000000 0.638344000000 C 0.179280000000 -3.496490000000 0.812910000000 C 0.028268000000 -3.814345000000 -1.736427000000 C -1.958343000000 -2.889727000000 -0.522702000000 C -1.925662000000 2.366838000000 2.154571000000 C -2.927861000000 0.015363000000 2.397527000000 C -2.992440000000 1.272945000000 0.133902000000 C 3.171064000000 2.725539000000 -0.805372000000 C 1.135676000000 2.297713000000 -2.188736000000 C 3.777761000000 2.116707000000 0.252640000000 C 3.299973000000 0.025047000000 1.570129000000 F 1.516402000000 -3.265284000000 0.905552000000 F 0.014100000000 -4.847651000000 0.942306000000 F -0.406858000000 -2.917530000000 1.888543000000 F -0.408694000000 -3.279697000000 -2.903910000000 F -0.484473000000 -5.069248000000 -1.656881000000 F 1.381708000000 -3.936304000000 -1.826925000000 C -2.732691000000 -3.839362000000 0.158259000000 C -2.597525000000 -1.904080000000 -1.286308000000 F -1.517144000000 2.204280000000 3.437849000000 F -3.039286000000 3.142218000000 2.183409000000 F -0.957045000000 3.074469000000 1.513671000000 F -3.426884000000 -1.040330000000 1.722981000000 F -3.975966000000 0.636653000000 3.028712000000 F -2.118373000000 -0.458935000000 3.369707000000 C -4.390367000000 1.405239000000 0.168392000000 C -2.329489000000 1.438256000000 -1.086799000000 C 1.190655000000 1.372720000000 -3.256817000000 C 0.364572000000 3.476455000000 -2.230927000000 C 2.796267000000 0.066357000000 2.887272000000 C 4.121891000000 -1.010144000000 1.082196000000 C -4.128418000000 -3.781586000000 0.089428000000 C -3.989780000000 -1.850899000000 -1.355818000000 C -5.104628000000 1.666192000000 -1.003695000000 C -3.043997000000 1.697318000000 -2.259711000000 C 0.440694000000 1.673992000000 -4.402075000000 C 2.080220000000 0.137738000000 -3.204928000000 C -0.345238000000 3.737267000000 -3.413827000000 C 0.282464000000 4.450253000000 -1.062976000000 C 3.161464000000 -0.989477000000 3.734234000000 C 1.922246000000 1.218262000000 3.370367000000 C 4.458417000000 -2.035988000000 1.977390000000 C 4.574910000000 -1.083113000000 -0.370279000000 C -4.761713000000 -2.788345000000 -0.663843000000 C -4.436126000000 1.808916000000 -2.224529000000 C -0.305665000000 2.850952000000 -4.488153000000 C 1.551509000000 -1.030768000000 -4.043612000000 C 3.520058000000 0.509551000000 -3.618239000000 C 1.191144000000 5.674676000000 -1.301236000000 C -1.162554000000 4.913453000000 -0.795165000000 C 3.985478000000 -2.024772000000 3.287650000000 C 1.014928000000 0.831196000000 4.545515000000 C 2.796436000000 2.436107000000 3.738451000000 C 6.099905000000 -1.243254000000 -0.499213000000 C 3.817967000000 -2.210501000000 -1.093210000000 H -1.243843000000 1.338944000000 -1.128608000000 H 3.479083000000 3.556625000000 -1.426887000000 H 4.723194000000 2.305172000000 0.746908000000 H 2.732800000000 -2.058052000000 -1.027848000000 H 0.502360000000 -1.242502000000 -3.803310000000 H 2.128632000000 -1.938174000000 -3.816055000000 H -1.990449000000 -1.166851000000 -1.808759000000 H 0.368580000000 1.678263000000 4.806751000000 H -4.934084000000 1.304436000000 1.105655000000 H -1.852469000000 4.062454000000 -0.729734000000 H -4.721400000000 -4.519589000000 0.633802000000 H -4.464813000000 -1.057787000000 -1.935835000000 H -6.192235000000 1.753923000000 -0.959205000000 H -2.497837000000 1.813516000000 -3.196642000000 H 0.451273000000 0.980383000000 -5.243300000000 H 2.096946000000 -0.214932000000 -2.164284000000 H -0.954197000000 4.639811000000 -3.481140000000 H 0.636500000000 3.924293000000 -0.163441000000 H 2.785924000000 -1.010091000000 4.756925000000 H 1.260990000000 1.506509000000 2.536222000000 H 5.079054000000 -2.864818000000 1.631901000000 H 4.307377000000 -0.139780000000 -0.869286000000 H -5.852120000000 -2.743486000000 -0.706569000000 H -4.997989000000 2.005440000000 -3.140321000000 H -0.872673000000 3.069957000000 -5.395810000000 H 1.643304000000 -0.841251000000 -5.125228000000 H 3.540198000000 0.875179000000 -4.657099000000 H 4.175751000000 -0.371870000000 -3.552772000000 H 3.942697000000 1.293987000000 -2.973006000000 H 2.243387000000 5.390844000000 -1.446243000000 H 1.140192000000 6.363233000000 -0.443952000000 H 0.867708000000 6.223394000000 -2.199694000000 H -1.521433000000 5.588265000000 -1.587680000000 H -1.208529000000 5.464980000000 0.154575000000 H 4.246636000000 -2.839288000000 3.966667000000 H 0.367289000000 -0.016640000000 4.283189000000 H 1.596386000000 0.575521000000 5.445339000000 H 3.478815000000 2.183903000000 4.565592000000 H 2.162693000000 3.276916000000 4.059081000000 H 3.404436000000 2.777399000000 2.888078000000 H 6.635516000000 -0.438590000000 0.027187000000 H 6.393097000000 -1.217493000000 -1.559933000000 H 6.442339000000 -2.203894000000 -0.085176000000 H 4.039378000000 -3.190361000000 -0.644676000000 H 4.103273000000 -2.250980000000 -2.155477000000 H -2.262445000000 -4.627751000000 0.743656000000 #Calc_3_S Fe -0.154810000000 -0.027200000000 -0.102901000000 N -0.054820000000 -1.334441000000 0.849217000000 N -1.332930000000 0.515690000000 -1.072057000000 C 1.431847000000 0.995371000000 -0.249464000000 C -0.384792000000 -2.596673000000 1.468292000000 C -2.494475000000 0.506924000000 -1.926725000000 N 1.584088000000 2.265235000000 -0.790083000000 N 2.712637000000 0.686762000000 0.183447000000 C -1.881003000000 -2.540258000000 1.872916000000 C 0.458037000000 -2.763159000000 2.747304000000 C -0.138652000000 -3.715903000000 0.437329000000 C -3.006888000000 1.952695000000 -2.068366000000 C -3.573697000000 -0.356777000000 -1.221037000000 C -2.147389000000 -0.140274000000 -3.282338000000 C 2.907643000000 2.707475000000 -0.692605000000 C 0.571143000000 3.102655000000 -1.375907000000 C 3.612742000000 1.720084000000 -0.088968000000 C 3.146018000000 -0.564544000000 0.738133000000 C -0.938893000000 -3.772167000000 -0.716099000000 C 0.898302000000 -4.650248000000 0.566641000000 C -2.602947000000 0.374567000000 -4.504369000000 C -1.346611000000 -1.293209000000 -3.300310000000 C 0.606620000000 3.302987000000 -2.773223000000 C -0.325744000000 3.773421000000 -0.520173000000 C 3.422804000000 -0.621505000000 2.121221000000 C 3.360435000000 -1.642926000000 -0.139672000000 C -0.715626000000 -4.724999000000 -1.710247000000 C 1.123209000000 -5.615044000000 -0.423988000000 C -2.258542000000 -0.245197000000 -5.713767000000 C -1.004296000000 -1.914834000000 -4.500855000000 C -0.277588000000 4.254868000000 -3.304289000000 C 1.555378000000 2.491883000000 -3.653453000000 C -1.181093000000 4.719486000000 -1.102241000000 C -0.330765000000 3.490460000000 0.976709000000 C 3.917183000000 -1.833186000000 2.623782000000 C 3.158579000000 0.586717000000 3.015529000000 C 3.820096000000 -2.844788000000 0.420776000000 C 3.153917000000 -1.510630000000 -1.642381000000 C 0.320249000000 -5.656843000000 -1.567015000000 C -1.457583000000 -1.390820000000 -5.718335000000 C -1.147792000000 4.968042000000 -2.475713000000 C 1.040441000000 1.047467000000 -3.820868000000 C 1.826563000000 3.129551000000 -5.023817000000 C 0.736578000000 4.333449000000 1.702263000000 C -1.711525000000 3.665254000000 1.622221000000 C 4.103114000000 -2.936577000000 1.783482000000 C 1.665840000000 0.672263000000 3.398262000000 C 4.046147000000 0.629551000000 4.268545000000 C 4.457231000000 -1.804688000000 -2.409122000000 C 1.994561000000 -2.389469000000 -2.132790000000 H -0.942938000000 -1.664395000000 -2.358333000000 H 3.203727000000 3.683166000000 -1.058611000000 H 4.661230000000 1.637727000000 0.170714000000 H 1.074713000000 -2.117973000000 -1.598217000000 H 0.819225000000 0.572621000000 -2.854852000000 H 1.786151000000 0.432473000000 -4.348580000000 H 1.554266000000 -4.623871000000 1.436355000000 H 1.457978000000 1.625615000000 3.909249000000 H -3.218671000000 1.274430000000 -4.529145000000 H -2.467572000000 3.063496000000 1.096667000000 H -1.346844000000 -4.731900000000 -2.601678000000 H 1.938699000000 -6.332047000000 -0.301715000000 H -2.615583000000 0.176917000000 -6.656178000000 H -0.367538000000 -2.802495000000 -4.481839000000 H -0.283528000000 4.446728000000 -4.377688000000 H 2.522936000000 2.431892000000 -3.127509000000 H -1.887320000000 5.264730000000 -0.474527000000 H -0.067498000000 2.426080000000 1.098745000000 H 4.149355000000 -1.923917000000 3.685680000000 H 3.387231000000 1.488655000000 2.424695000000 H 3.969323000000 -3.712161000000 -0.225145000000 H 2.874747000000 -0.467776000000 -1.853020000000 H 0.501697000000 -6.404290000000 -2.342308000000 H -1.184762000000 -1.868252000000 -6.662074000000 H -1.820566000000 5.711419000000 -2.909389000000 H 0.111369000000 1.036053000000 -4.409331000000 H 0.928024000000 3.116102000000 -5.660817000000 H 2.603461000000 2.556006000000 -5.551114000000 H 2.171171000000 4.171384000000 -4.934737000000 H 1.741471000000 4.144569000000 1.296635000000 H 0.753956000000 4.085815000000 2.775285000000 H 0.521501000000 5.409390000000 1.600649000000 H -2.042070000000 4.716202000000 1.631297000000 H -1.676281000000 3.323590000000 2.667637000000 H 4.472581000000 -3.876638000000 2.199974000000 H 1.012423000000 0.590830000000 2.516963000000 H 1.403628000000 -0.147950000000 4.084162000000 H 3.791551000000 -0.176350000000 4.974950000000 H 3.897098000000 1.582107000000 4.798872000000 H 5.113909000000 0.539221000000 4.017061000000 H 5.282831000000 -1.165336000000 -2.060494000000 H 4.310216000000 -1.623708000000 -3.485225000000 H 4.767347000000 -2.854387000000 -2.287283000000 H 2.189030000000 -3.458320000000 -1.958656000000 H 1.828364000000 -2.234580000000 -3.209685000000 H -1.731305000000 -3.035559000000 -0.850780000000 H -3.977815000000 1.980842000000 -2.585339000000 H -3.133561000000 2.388403000000 -1.069098000000 H -2.285888000000 2.567800000000 -2.619352000000 H -4.491122000000 -0.382082000000 -1.827953000000 H -3.794894000000 0.062984000000 -0.229147000000 H -3.204653000000 -1.382952000000 -1.093316000000 H 0.207863000000 -1.954691000000 3.445616000000 H 1.529840000000 -2.701458000000 2.529170000000 H 0.237799000000 -3.727225000000 3.230649000000 H -2.183968000000 -3.496874000000 2.324800000000 H -2.029117000000 -1.727109000000 2.597363000000 H -2.516878000000 -2.334188000000 1.003350000000 #Calc_3_T Fe 0.373751000000 -0.067263000000 0.203990000000 N 0.213811000000 -1.455371000000 -0.730456000000 N -0.880835000000 0.564875000000 1.083892000000 C 1.958136000000 1.071272000000 -0.204737000000 C -0.244857000000 -2.809836000000 -0.456179000000 C -2.256572000000 0.919739000000 1.287140000000 N 2.129428000000 2.074254000000 -1.116381000000 N 3.117737000000 1.082977000000 0.521610000000 C 0.333177000000 -3.279528000000 0.898769000000 C 0.256397000000 -3.737845000000 -1.595848000000 C -1.786366000000 -2.824800000000 -0.472897000000 C -2.275137000000 2.165458000000 2.216653000000 C -2.922093000000 -0.282000000000 2.012122000000 C -3.035167000000 1.251284000000 -0.009169000000 C 3.370881000000 2.691845000000 -0.964735000000 C 1.200729000000 2.364331000000 -2.184147000000 C 3.994640000000 2.067822000000 0.076602000000 C 3.398178000000 0.064725000000 1.506099000000 C -2.537907000000 -3.695406000000 0.330841000000 C -2.472434000000 -1.943492000000 -1.324011000000 C -4.428676000000 1.436215000000 0.043479000000 C -2.401997000000 1.378046000000 -1.251745000000 C 1.159524000000 1.480342000000 -3.283977000000 C 0.395895000000 3.513747000000 -2.085613000000 C 2.843053000000 0.198017000000 2.795044000000 C 4.146113000000 -1.055525000000 1.093972000000 C -3.938510000000 -3.668965000000 0.297794000000 C -3.867629000000 -1.904951000000 -1.351210000000 C -5.168036000000 1.707812000000 -1.110643000000 C -3.137942000000 1.644322000000 -2.411744000000 C 0.337888000000 1.844084000000 -4.359578000000 C 1.976051000000 0.194534000000 -3.296257000000 C -0.396725000000 3.838483000000 -3.196704000000 C 0.347701000000 4.348544000000 -0.812661000000 C 3.098075000000 -0.835718000000 3.706823000000 C 2.025643000000 1.424922000000 3.179540000000 C 4.368447000000 -2.061441000000 2.046277000000 C 4.605872000000 -1.234018000000 -0.348013000000 C -4.608948000000 -2.768829000000 -0.536871000000 C -4.524564000000 1.806408000000 -2.350361000000 C -0.408966000000 3.024663000000 -4.328964000000 C 1.279939000000 -0.953485000000 -4.037394000000 C 3.393797000000 0.448868000000 -3.844873000000 C 1.237257000000 5.602442000000 -0.928331000000 C -1.093712000000 4.740518000000 -0.439334000000 C 3.854881000000 -1.950333000000 3.338628000000 C 0.876907000000 1.101637000000 4.144175000000 C 2.953167000000 2.520988000000 3.742540000000 C 6.081435000000 -1.654829000000 -0.454727000000 C 3.674571000000 -2.233003000000 -1.061641000000 H -1.320895000000 1.233350000000 -1.314371000000 H 3.691377000000 3.496832000000 -1.614551000000 H 4.968562000000 2.218408000000 0.527110000000 H 2.625840000000 -1.904085000000 -0.996615000000 H 0.271135000000 -1.111849000000 -3.631291000000 H 1.846923000000 -1.883796000000 -3.884688000000 H -1.892651000000 -1.241871000000 -1.923532000000 H 0.280299000000 2.008673000000 4.321329000000 H -4.954039000000 1.351974000000 0.997182000000 H -1.760448000000 3.867243000000 -0.449181000000 H -4.505694000000 -4.346152000000 0.941133000000 H -4.371018000000 -1.170650000000 -1.984186000000 H -6.251261000000 1.834664000000 -1.042367000000 H -2.613166000000 1.722805000000 -3.365474000000 H 0.276132000000 1.190236000000 -5.230512000000 H 2.062598000000 -0.138640000000 -2.252335000000 H -1.036260000000 4.721503000000 -3.160266000000 H 0.737805000000 3.718887000000 0.003811000000 H 2.685523000000 -0.775684000000 4.714595000000 H 1.552866000000 1.809016000000 2.262031000000 H 4.932277000000 -2.952344000000 1.763246000000 H 4.503514000000 -0.269002000000 -0.867609000000 H -5.700585000000 -2.732869000000 -0.544239000000 H -5.100438000000 2.007373000000 -3.256775000000 H -1.035956000000 3.292325000000 -5.182493000000 H 1.214871000000 -0.777761000000 -5.123221000000 H 3.354038000000 0.781772000000 -4.894323000000 H 3.992040000000 -0.474660000000 -3.800488000000 H 3.919394000000 1.220407000000 -3.262071000000 H 2.287440000000 5.342655000000 -1.125260000000 H 1.201100000000 6.189994000000 0.002179000000 H 0.888500000000 6.245139000000 -1.752126000000 H -1.502988000000 5.489650000000 -1.134938000000 H -1.112952000000 5.186239000000 0.566823000000 H 4.032817000000 -2.747727000000 4.063562000000 H 0.215591000000 0.342064000000 3.702220000000 H 1.236923000000 0.750770000000 5.124037000000 H 3.449104000000 2.174902000000 4.663332000000 H 2.377643000000 3.428514000000 3.982192000000 H 3.735890000000 2.794194000000 3.018312000000 H 6.740961000000 -0.949139000000 0.072763000000 H 6.387676000000 -1.690556000000 -1.511297000000 H 6.249947000000 -2.656721000000 -0.030820000000 H 3.748029000000 -3.230918000000 -0.600731000000 H 3.946962000000 -2.326797000000 -2.124633000000 H -2.036812000000 -4.390984000000 1.005941000000 H -3.306508000000 2.503651000000 2.396926000000 H -1.808463000000 1.914064000000 3.179027000000 H -1.711345000000 2.986860000000 1.754435000000 H -3.942841000000 -0.039578000000 2.342838000000 H -2.320495000000 -0.543188000000 2.894436000000 H -2.960008000000 -1.148578000000 1.341649000000 H 1.355570000000 -3.745859000000 -1.627569000000 H -0.120810000000 -3.380320000000 -2.563590000000 H -0.103070000000 -4.765962000000 -1.435889000000 H 0.136141000000 -4.345874000000 1.093923000000 H 1.421936000000 -3.124525000000 0.892676000000 H -0.090657000000 -2.670296000000 1.709862000000 #Me_Me_S Fe 5.553051000000 5.084599000000 7.389025000000 N 6.921508000000 4.404863000000 6.845830000000 N 4.645011000000 5.124015000000 8.732073000000 C 4.888956000000 6.301047000000 6.123587000000 N 5.398386000000 6.598909000000 4.870965000000 N 3.773161000000 7.115226000000 6.220604000000 C 4.626373000000 7.562511000000 4.228471000000 C 3.609396000000 7.885551000000 5.072964000000 H 4.864756000000 7.925716000000 3.235609000000 H 2.789318000000 8.584838000000 4.958957000000 C 6.594804000000 5.991173000000 4.312254000000 H 6.721027000000 6.338862000000 3.279221000000 H 7.473201000000 6.267553000000 4.912986000000 H 6.495052000000 4.897427000000 4.337894000000 C 2.899188000000 7.164922000000 7.381037000000 H 2.545229000000 6.151685000000 7.615471000000 H 3.452185000000 7.543011000000 8.252871000000 H 2.050418000000 7.823937000000 7.159097000000 C 8.191004000000 3.803071000000 6.653935000000 H 8.125942000000 2.700549000000 6.728191000000 H 8.582880000000 4.043251000000 5.645037000000 H 8.932184000000 4.158406000000 7.395314000000 C 4.102256000000 5.092983000000 10.041673000000 H 4.829570000000 5.445578000000 10.797936000000 H 3.208879000000 5.746509000000 10.104214000000 H 3.782065000000 4.069909000000 10.317582000000 #Me_Me_T Fe 5.666915000000 5.341115000000 7.447847000000 N 6.775979000000 4.209777000000 6.902448000000 N 4.825805000000 5.318655000000 8.894897000000 C 4.938209000000 6.521483000000 6.064472000000 N 5.142348000000 6.474360000000 4.700686000000 N 4.063422000000 7.576877000000 6.225153000000 C 4.415627000000 7.461584000000 4.046308000000 C 3.735567000000 8.152492000000 5.003629000000 H 4.442964000000 7.581417000000 2.969128000000 H 3.053120000000 8.991163000000 4.923978000000 C 6.000558000000 5.510172000000 4.017429000000 H 5.441469000000 5.031214000000 3.201224000000 H 6.889197000000 6.014165000000 3.609295000000 H 6.310235000000 4.755538000000 4.754829000000 C 3.529191000000 8.031881000000 7.505865000000 H 3.898474000000 7.350807000000 8.285817000000 H 3.864489000000 9.058892000000 7.712418000000 H 2.430307000000 8.001006000000 7.483731000000 C 8.153937000000 3.920151000000 7.191347000000 H 8.233635000000 3.021727000000 7.834232000000 H 8.705425000000 3.694257000000 6.256206000000 H 8.687467000000 4.744945000000 7.706600000000 C 4.118114000000 4.442728000000 9.774996000000 H 4.648414000000 4.334527000000 10.742684000000 H 3.114905000000 4.856952000000 10.001704000000 H 3.970028000000 3.428215000000 9.355877000000 #Me_1-Ad_S Fe 4.816931000000 4.625054000000 6.784051000000 N 6.189216000000 3.861415000000 6.348805000000 N 3.941885000000 4.702522000000 8.161608000000 C 4.615369000000 6.179845000000 5.740593000000 N 5.227422000000 6.504100000000 4.538911000000 N 3.808415000000 7.276659000000 5.996713000000 C 4.819509000000 7.755895000000 4.088265000000 C 3.930543000000 8.237490000000 4.998368000000 H 5.186603000000 8.182140000000 3.161823000000 H 3.369861000000 9.164844000000 5.019353000000 C 6.200212000000 5.677687000000 3.839895000000 H 6.099570000000 5.837239000000 2.757566000000 H 7.224771000000 5.929099000000 4.155185000000 H 6.013129000000 4.627506000000 4.096138000000 C 2.990275000000 7.439173000000 7.188088000000 H 3.621768000000 7.681939000000 8.055880000000 H 2.266414000000 8.246394000000 7.017386000000 H 2.473914000000 6.494396000000 7.401609000000 C 7.545141000000 3.561915000000 6.695685000000 C 8.305997000000 2.928218000000 5.500195000000 C 8.284296000000 4.855420000000 7.134007000000 C 7.561167000000 2.559963000000 7.883815000000 H 8.294997000000 3.632550000000 4.651963000000 H 7.773171000000 2.017972000000 5.179931000000 C 9.759105000000 2.603404000000 5.908389000000 H 7.718449000000 5.308345000000 7.963715000000 H 8.260232000000 5.576627000000 6.300313000000 C 9.735133000000 4.528881000000 7.539032000000 C 9.011413000000 2.232900000000 8.287459000000 H 7.012083000000 1.650881000000 7.589347000000 H 7.009355000000 3.018874000000 8.720027000000 C 9.752431000000 1.607122000000 7.086982000000 H 10.286379000000 2.156419000000 5.048520000000 C 10.475415000000 3.901609000000 6.338470000000 C 9.726868000000 3.531244000000 8.716782000000 H 10.244160000000 5.458947000000 7.844583000000 H 8.999664000000 1.519711000000 9.129236000000 H 9.257232000000 0.668157000000 6.785335000000 H 10.787889000000 1.352698000000 7.372228000000 H 11.522234000000 3.682408000000 6.611287000000 H 10.501485000000 4.615406000000 5.496627000000 H 9.210440000000 3.976886000000 9.584525000000 H 10.761089000000 3.307979000000 9.031087000000 C 3.984482000000 4.679818000000 9.591124000000 C 4.029468000000 3.194172000000 10.053598000000 C 5.248454000000 5.404223000000 10.124715000000 C 2.725317000000 5.347844000000 10.208639000000 H 4.910504000000 2.719740000000 9.593000000000 H 3.138824000000 2.674932000000 9.664392000000 C 4.089808000000 3.118113000000 11.591450000000 H 5.228290000000 6.450192000000 9.775836000000 H 6.131408000000 4.932387000000 9.664103000000 C 5.304096000000 5.327341000000 11.662456000000 C 2.783673000000 5.267034000000 11.749417000000 H 1.825608000000 4.843431000000 9.819732000000 H 2.680453000000 6.401507000000 9.888447000000 C 2.835022000000 3.788881000000 12.188810000000 H 4.125450000000 2.058565000000 11.896984000000 C 5.353835000000 3.846475000000 12.095476000000 C 4.046232000000 5.996554000000 12.256175000000 H 6.207345000000 5.849504000000 12.021556000000 H 1.883997000000 5.747565000000 12.170161000000 H 1.927057000000 3.261399000000 11.849347000000 H 2.857687000000 3.723419000000 13.290394000000 H 5.418791000000 3.774718000000 13.194983000000 H 6.256663000000 3.363997000000 11.682592000000 H 4.011494000000 7.060576000000 11.963807000000 H 4.083567000000 5.963329000000 13.358797000000 #Me_1-Ad_T Fe 5.404748000000 4.738891000000 6.708839000000 N 6.991547000000 4.268213000000 6.865523000000 N 4.288572000000 4.674332000000 7.964346000000 C 5.112631000000 6.277107000000 5.533358000000 N 5.874355000000 6.652984000000 4.445465000000 N 4.201998000000 7.303630000000 5.662925000000 C 5.450634000000 7.870448000000 3.927950000000 C 4.399333000000 8.278398000000 4.693400000000 H 5.929878000000 8.335097000000 3.073670000000 H 3.785135000000 9.170145000000 4.638049000000 C 8.144226000000 4.545391000000 7.669518000000 C 8.648369000000 5.991637000000 7.403019000000 C 7.801601000000 4.419541000000 9.178142000000 C 9.287806000000 3.549410000000 7.334055000000 H 7.820367000000 6.684887000000 7.625231000000 H 8.883910000000 6.093922000000 6.330097000000 C 9.890838000000 6.294894000000 8.264088000000 H 7.422727000000 3.401130000000 9.366151000000 H 6.975436000000 5.116654000000 9.393377000000 C 9.042225000000 4.719471000000 10.040406000000 C 10.530277000000 3.855025000000 8.197493000000 H 9.529112000000 3.630824000000 6.260599000000 H 8.927517000000 2.522933000000 7.512522000000 C 11.013240000000 5.293910000000 7.915399000000 H 10.234084000000 7.323701000000 8.059243000000 C 9.526046000000 6.157665000000 9.757587000000 C 10.165807000000 3.720421000000 9.691329000000 H 8.775901000000 4.621222000000 11.106775000000 H 11.331927000000 3.139733000000 7.945938000000 H 11.294104000000 5.396182000000 6.852544000000 H 11.915103000000 5.513703000000 8.512835000000 H 10.404205000000 6.392443000000 10.384039000000 H 8.734049000000 6.879774000000 10.020505000000 H 9.835159000000 2.689893000000 9.907696000000 H 11.054789000000 3.915684000000 10.316052000000 C 3.711252000000 3.685047000000 8.828880000000 C 2.162456000000 3.743074000000 8.691681000000 C 4.180154000000 2.246444000000 8.481515000000 C 4.083295000000 3.982520000000 10.307922000000 H 1.897395000000 3.542286000000 7.640109000000 H 1.820833000000 4.764409000000 8.931321000000 C 1.502388000000 2.713573000000 9.633120000000 H 5.279873000000 2.219063000000 8.553037000000 H 3.926003000000 2.043557000000 7.427223000000 C 3.521823000000 1.217769000000 9.421848000000 C 3.422507000000 2.953884000000 11.248533000000 H 3.760509000000 5.007730000000 10.554849000000 H 5.179919000000 3.950714000000 10.404633000000 C 1.888991000000 3.027938000000 11.093907000000 H 0.406073000000 2.770932000000 9.519056000000 C 1.987682000000 1.294383000000 9.268890000000 C 3.909052000000 1.535684000000 10.881705000000 H 3.870385000000 0.204575000000 9.157758000000 H 3.701098000000 3.182766000000 12.291607000000 H 1.529826000000 4.034082000000 11.372042000000 H 1.403224000000 2.308369000000 11.775861000000 H 1.502753000000 0.550608000000 9.924994000000 H 1.699684000000 1.051249000000 8.231441000000 H 5.004120000000 1.470255000000 11.003398000000 H 3.459582000000 0.793037000000 11.563948000000 C 6.973574000000 5.871626000000 3.886349000000 H 7.222874000000 5.077288000000 4.603043000000 H 6.679008000000 5.429502000000 2.922917000000 H 7.850719000000 6.517926000000 3.741985000000 C 3.167972000000 7.379812000000 6.693030000000 H 3.345521000000 6.560601000000 7.406636000000 H 3.233552000000 8.348449000000 7.208436000000 H 2.172781000000 7.270040000000 6.237693000000 #Me_2-Ad_S Fe 5.959652000000 6.096167000000 8.248072000000 N 7.534351000000 6.120643000000 7.823532000000 N 5.015765000000 5.094218000000 9.127735000000 C 4.919125000000 7.087583000000 7.025705000000 N 5.270625000000 7.474264000000 5.745908000000 N 3.647923000000 7.614392000000 7.184950000000 C 4.257999000000 8.212874000000 5.144584000000 C 3.238343000000 8.294845000000 6.043033000000 H 4.350344000000 8.608837000000 4.139777000000 H 2.267811000000 8.772460000000 5.973277000000 C 6.536614000000 7.134764000000 5.113704000000 H 6.551796000000 7.552743000000 4.099436000000 H 7.367591000000 7.538545000000 5.708090000000 H 6.647334000000 6.042765000000 5.076006000000 C 2.869307000000 7.564218000000 8.414899000000 H 3.487514000000 7.080694000000 9.181173000000 H 2.604712000000 8.583601000000 8.732433000000 H 1.952320000000 6.973956000000 8.270345000000 C 8.768908000000 5.470736000000 7.546290000000 H 9.436091000000 6.195056000000 7.029907000000 C 8.640922000000 4.202166000000 6.644873000000 C 9.472179000000 5.056031000000 8.883033000000 H 8.129309000000 4.492058000000 5.712488000000 C 7.824414000000 3.118345000000 7.370399000000 C 10.056417000000 3.674681000000 6.331739000000 H 9.539969000000 5.950635000000 9.521879000000 C 8.647795000000 3.964117000000 9.591547000000 C 10.879708000000 4.518724000000 8.552143000000 H 7.710461000000 2.237249000000 6.715283000000 H 6.818053000000 3.512178000000 7.580837000000 C 8.533443000000 2.722600000000 8.681958000000 H 10.643961000000 4.445278000000 5.801614000000 H 9.984841000000 2.802183000000 5.659291000000 C 10.766755000000 3.276933000000 7.642995000000 H 7.647901000000 4.357297000000 9.835368000000 H 9.138648000000 3.695922000000 10.543065000000 H 11.480469000000 5.300447000000 8.055012000000 H 11.400706000000 4.256677000000 9.489339000000 H 7.945487000000 1.942984000000 9.196060000000 C 9.944756000000 2.184652000000 8.362516000000 H 11.775552000000 2.893234000000 7.414657000000 H 10.455595000000 1.882281000000 9.293528000000 H 9.873285000000 1.286395000000 7.724225000000 C 4.634329000000 3.734670000000 9.348428000000 H 5.562641000000 3.158928000000 9.553532000000 C 3.968897000000 3.119450000000 8.079371000000 C 3.677031000000 3.554344000000 10.560308000000 H 4.659008000000 3.275957000000 7.235448000000 C 2.635500000000 3.836732000000 7.802791000000 C 3.721378000000 1.618181000000 8.320331000000 H 4.155916000000 3.998398000000 11.447946000000 C 2.339813000000 4.262476000000 10.272699000000 C 3.430808000000 2.047169000000 10.781440000000 H 2.170899000000 3.418852000000 6.892681000000 H 2.834420000000 4.901853000000 7.609376000000 C 1.689095000000 3.658437000000 9.009601000000 H 4.678981000000 1.100749000000 8.504916000000 H 3.277177000000 1.166688000000 7.415889000000 C 2.774706000000 1.434395000000 9.525547000000 H 2.517946000000 5.339480000000 10.136797000000 H 1.663697000000 4.148747000000 11.137936000000 H 4.383673000000 1.533474000000 10.998963000000 H 2.777886000000 1.902924000000 11.659740000000 H 0.730590000000 4.167386000000 8.807987000000 C 1.436284000000 2.152066000000 9.240562000000 H 2.590501000000 0.359539000000 9.691932000000 H 0.745232000000 2.010446000000 10.089957000000 H 0.953850000000 1.708579000000 8.351866000000 #Me_2-Ad_T Fe 5.888227000000 6.044629000000 7.946598000000 N 7.260211000000 5.540905000000 7.122298000000 N 5.154177000000 5.129718000000 9.129673000000 C 4.646452000000 7.052183000000 6.809261000000 N 4.597746000000 7.113194000000 5.434863000000 N 3.497822000000 7.703357000000 7.205492000000 C 3.454845000000 7.771225000000 4.999469000000 C 2.761485000000 8.143526000000 6.112817000000 H 3.234367000000 7.910622000000 3.947101000000 H 1.822231000000 8.674022000000 6.221030000000 C 5.587788000000 6.515590000000 4.541348000000 H 5.100306000000 5.775286000000 3.890833000000 H 6.057732000000 7.296432000000 3.926314000000 H 6.344439000000 6.019535000000 5.168531000000 C 3.126253000000 7.941716000000 8.596375000000 H 3.726574000000 7.272985000000 9.227715000000 H 3.318133000000 8.989059000000 8.873069000000 H 2.061742000000 7.711378000000 8.739785000000 C 8.626644000000 5.149928000000 7.264755000000 H 9.201482000000 5.762928000000 6.534251000000 C 8.839263000000 3.652188000000 6.878890000000 C 9.263266000000 5.392639000000 8.670039000000 H 8.370211000000 3.483719000000 5.895553000000 C 8.177465000000 2.751028000000 7.937910000000 C 10.352271000000 3.360241000000 6.809641000000 H 9.088597000000 6.447274000000 8.940748000000 C 8.618692000000 4.468902000000 9.721287000000 C 10.775760000000 5.095094000000 8.584453000000 H 8.284101000000 1.691291000000 7.647116000000 H 7.100814000000 2.976051000000 7.982317000000 C 8.828102000000 2.995335000000 9.316192000000 H 10.827484000000 3.996509000000 6.042094000000 H 10.515352000000 2.310730000000 6.507107000000 C 10.997581000000 3.618904000000 8.187292000000 H 7.546043000000 4.700046000000 9.809684000000 H 9.077540000000 4.660040000000 10.707432000000 H 11.256328000000 5.760385000000 7.845132000000 H 11.250728000000 5.298841000000 9.560220000000 H 8.357692000000 2.336526000000 10.066418000000 C 10.340092000000 2.695075000000 9.236047000000 H 12.079721000000 3.409735000000 8.134169000000 H 10.808660000000 2.852049000000 10.223557000000 H 10.505967000000 1.638167000000 8.961398000000 C 4.739808000000 3.772915000000 9.315780000000 H 5.629133000000 3.209392000000 9.674845000000 C 4.244861000000 3.089440000000 8.004277000000 C 3.630687000000 3.635755000000 10.400336000000 H 5.035401000000 3.223209000000 7.247685000000 C 2.947088000000 3.765169000000 7.523474000000 C 3.988903000000 1.596107000000 8.283465000000 H 3.983038000000 4.131543000000 11.319344000000 C 2.334776000000 4.304969000000 9.902447000000 C 3.373821000000 2.137149000000 10.664297000000 H 2.613168000000 3.299042000000 6.579950000000 H 3.149044000000 4.827940000000 7.313288000000 C 1.855604000000 3.620831000000 8.604216000000 H 4.922681000000 1.108293000000 8.613984000000 H 3.670531000000 1.091027000000 7.354533000000 C 2.898448000000 1.449369000000 9.366631000000 H 2.521815000000 5.374276000000 9.718660000000 H 1.554988000000 4.234300000000 10.680980000000 H 4.295147000000 1.653937000000 11.033621000000 H 2.610085000000 2.024601000000 11.453767000000 H 0.923309000000 4.099062000000 8.257015000000 C 1.597093000000 2.123142000000 8.878480000000 H 2.711440000000 0.379963000000 9.562814000000 H 0.805135000000 2.008238000000 9.639513000000 H 1.238615000000 1.627692000000 7.959078000000 #Me_CF3_S Fe 5.398673000000 4.665925000000 7.189188000000 N 6.996071000000 4.518874000000 6.859866000000 N 4.203089000000 4.480263000000 8.302513000000 C 4.873613000000 6.081539000000 6.062085000000 N 5.202028000000 6.254374000000 4.742392000000 N 4.108985000000 7.172875000000 6.381323000000 C 4.655157000000 7.432300000000 4.253492000000 C 3.957295000000 8.001155000000 5.278163000000 H 4.807787000000 7.757889000000 3.231212000000 H 3.370041000000 8.911022000000 5.317772000000 C 6.065161000000 5.359399000000 3.970385000000 H 5.813367000000 5.457157000000 2.907101000000 H 7.120300000000 5.612040000000 4.138286000000 H 5.896110000000 4.330638000000 4.306465000000 C 3.518648000000 7.420978000000 7.695979000000 H 2.678473000000 6.736262000000 7.870666000000 H 4.277262000000 7.251849000000 8.468491000000 H 3.169950000000 8.459652000000 7.733572000000 C 8.339933000000 4.799164000000 7.057829000000 C 3.702864000000 4.524732000000 9.594506000000 F 8.620564000000 5.349163000000 8.277422000000 F 8.788035000000 5.700018000000 6.109505000000 F 9.113124000000 3.678745000000 6.937878000000 F 4.315367000000 5.473844000000 10.384058000000 F 3.832093000000 3.328836000000 10.233896000000 F 2.361238000000 4.846141000000 9.599015000000 #Me_CF3_T Fe 5.616789000000 5.129121000000 7.517198000000 N 6.975177000000 4.275453000000 6.969128000000 N 4.570364000000 5.048380000000 8.842632000000 C 4.969214000000 6.364530000000 6.157954000000 N 5.157947000000 6.312540000000 4.801371000000 N 4.211779000000 7.488814000000 6.362773000000 C 4.531092000000 7.382562000000 4.178558000000 C 3.935727000000 8.119941000000 5.158509000000 H 4.560424000000 7.519538000000 3.103751000000 H 3.347748000000 9.029034000000 5.106831000000 C 5.871475000000 5.261357000000 4.071388000000 H 5.155880000000 4.661383000000 3.492347000000 H 6.607157000000 5.720451000000 3.398540000000 H 6.388957000000 4.622829000000 4.796444000000 C 3.789036000000 8.005986000000 7.667174000000 H 3.796395000000 7.181798000000 8.390255000000 H 4.478185000000 8.794791000000 8.000059000000 H 2.773487000000 8.411454000000 7.579217000000 C 8.315549000000 4.564748000000 7.198215000000 C 3.677721000000 4.160049000000 9.412654000000 F 8.545152000000 5.738290000000 7.914393000000 F 8.981242000000 4.726156000000 6.001000000000 F 8.958444000000 3.576962000000 7.885610000000 F 4.134543000000 3.630773000000 10.589975000000 F 3.348161000000 3.078666000000 8.612856000000 F 2.487583000000 4.799232000000 9.694233000000 #Me_Cyh_S Fe 5.517917000000 4.142107000000 6.746743000000 N 7.142110000000 4.102692000000 6.856080000000 N 4.313142000000 3.446626000000 7.596561000000 C 4.914967000000 5.659873000000 5.798821000000 N 5.680622000000 6.653106000000 5.210416000000 N 3.615213000000 6.033397000000 5.493422000000 C 4.881809000000 7.599940000000 4.577803000000 C 3.589911000000 7.214290000000 4.757864000000 H 5.301261000000 8.450650000000 4.053293000000 H 2.662184000000 7.664646000000 4.424365000000 C 7.132345000000 6.711665000000 5.261576000000 H 7.483909000000 7.475054000000 4.555899000000 H 7.469842000000 6.959936000000 6.278360000000 H 7.542144000000 5.727285000000 5.000856000000 C 2.415319000000 5.320449000000 5.904610000000 H 2.680315000000 4.269300000000 6.074815000000 H 2.019360000000 5.733131000000 6.844498000000 H 1.655124000000 5.404056000000 5.115671000000 C 3.772704000000 3.064553000000 8.862439000000 C 4.767283000000 3.332300000000 10.014439000000 C 2.430074000000 3.783776000000 9.137635000000 H 3.564941000000 1.972633000000 8.824709000000 C 4.186493000000 2.938585000000 11.379605000000 H 5.006789000000 4.409672000000 9.988213000000 H 5.704396000000 2.796244000000 9.797199000000 C 1.851565000000 3.388583000000 10.505779000000 H 2.621367000000 4.870948000000 9.107120000000 H 1.717882000000 3.552819000000 8.330292000000 C 2.851793000000 3.654287000000 11.641812000000 H 4.910792000000 3.167782000000 12.178519000000 H 4.023690000000 1.845469000000 11.407997000000 H 0.910585000000 3.934780000000 10.684599000000 H 1.593769000000 2.313806000000 10.493885000000 H 2.426372000000 3.336921000000 12.607984000000 H 3.033672000000 4.742039000000 11.716297000000 C 8.340855000000 4.105152000000 7.636311000000 C 9.593932000000 4.445525000000 6.796013000000 C 8.236232000000 5.043899000000 8.859733000000 H 8.470800000000 3.068793000000 8.016461000000 C 10.867384000000 4.392417000000 7.655665000000 H 9.474472000000 5.462629000000 6.384794000000 H 9.656381000000 3.754520000000 5.941222000000 C 9.514267000000 5.006404000000 9.711037000000 H 8.054826000000 6.067234000000 8.486197000000 H 7.346983000000 4.761293000000 9.441868000000 C 10.760730000000 5.327937000000 8.870906000000 H 11.746922000000 4.652668000000 7.044102000000 H 11.024708000000 3.356466000000 8.007893000000 H 9.426428000000 5.709537000000 10.555670000000 H 9.625857000000 3.998754000000 10.151889000000 H 11.670365000000 5.258296000000 9.489735000000 H 10.697973000000 6.373441000000 8.516631000000 #Me_Cyh_T Fe 5.377985000000 6.002518000000 7.511403000000 N 6.972569000000 5.484235000000 7.447382000000 N 4.226895000000 5.376731000000 8.543185000000 C 4.704020000000 6.728691000000 5.814997000000 N 5.336579000000 6.791555000000 4.591940000000 N 3.440326000000 7.216297000000 5.553367000000 C 4.490940000000 7.295091000000 3.611606000000 C 3.298442000000 7.561753000000 4.215332000000 H 4.806371000000 7.412325000000 2.580943000000 H 2.372705000000 7.959008000000 3.814529000000 C 6.708542000000 6.357675000000 4.337489000000 H 6.717881000000 5.623646000000 3.519262000000 H 7.333549000000 7.221141000000 4.066217000000 H 7.089720000000 5.894068000000 5.259637000000 C 2.381521000000 7.362566000000 6.548625000000 H 2.705185000000 6.849070000000 7.464664000000 H 2.200152000000 8.426737000000 6.760416000000 H 1.457097000000 6.899133000000 6.176200000000 C 3.750866000000 4.106962000000 9.008537000000 C 4.328281000000 2.918175000000 8.204897000000 C 4.047001000000 3.930466000000 10.517315000000 H 2.644054000000 4.099298000000 8.882728000000 C 3.834092000000 1.565166000000 8.736183000000 H 5.427950000000 2.989162000000 8.269867000000 H 4.074939000000 3.056638000000 7.141902000000 C 3.544383000000 2.575911000000 11.040601000000 H 5.139330000000 4.003854000000 10.651337000000 H 3.597330000000 4.766953000000 11.074726000000 C 4.137726000000 1.409388000000 10.234804000000 H 4.293811000000 0.743762000000 8.161679000000 H 2.742287000000 1.484736000000 8.579012000000 H 3.791561000000 2.471285000000 12.110148000000 H 2.441417000000 2.541311000000 10.968227000000 H 3.751178000000 0.446999000000 10.609283000000 H 5.233318000000 1.391148000000 10.380860000000 C 8.130083000000 5.455082000000 8.299319000000 C 7.797903000000 4.865242000000 9.689842000000 C 9.273457000000 4.647357000000 7.640834000000 H 8.494762000000 6.495085000000 8.459229000000 C 9.036121000000 4.785925000000 10.593210000000 H 7.376370000000 3.856819000000 9.530301000000 H 6.996975000000 5.473274000000 10.138578000000 C 10.513984000000 4.574562000000 8.545621000000 H 8.891412000000 3.631571000000 7.436218000000 H 9.522493000000 5.098239000000 6.666449000000 C 10.168169000000 3.989599000000 9.924265000000 H 8.766940000000 4.333706000000 11.562385000000 H 9.393588000000 5.808837000000 10.812306000000 H 11.302231000000 3.976020000000 8.059430000000 H 10.928312000000 5.591124000000 8.678609000000 H 11.061635000000 3.973175000000 10.570187000000 H 9.846338000000 2.939295000000 9.800220000000 #Me_Dipp_S Fe 5.570706000000 4.730451000000 7.569846000000 N 6.889905000000 4.029663000000 6.880248000000 N 4.676656000000 4.928784000000 8.933791000000 C 4.996571000000 6.087692000000 6.408796000000 N 5.712508000000 6.712117000000 5.404787000000 N 3.770837000000 6.729502000000 6.384125000000 C 4.952853000000 7.697734000000 4.783989000000 C 3.740814000000 7.715335000000 5.403379000000 H 5.337137000000 8.289426000000 3.961284000000 H 2.866902000000 8.333525000000 5.234233000000 C 7.080593000000 6.374481000000 5.033627000000 H 7.453464000000 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8.634086000000 8.883679000000 C 8.782005000000 7.225849000000 6.506267000000 H 8.136728000000 6.638843000000 5.838735000000 H 8.475138000000 8.281878000000 6.438736000000 H 9.821654000000 7.143840000000 6.151548000000 C 7.312974000000 1.801778000000 7.277828000000 H 7.818988000000 0.835608000000 7.453215000000 C 6.932447000000 1.850080000000 5.784091000000 H 6.300290000000 2.725159000000 5.584702000000 H 7.826823000000 1.909634000000 5.144823000000 H 6.370625000000 0.943093000000 5.508967000000 C 6.048878000000 1.825846000000 8.162331000000 H 6.302581000000 1.749870000000 9.228994000000 H 5.490321000000 2.759897000000 8.014375000000 H 5.385672000000 0.984188000000 7.907141000000 #Me_H_S Fe 5.381971000000 4.866156000000 7.266406000000 N 6.812838000000 4.275331000000 6.762782000000 N 4.536608000000 4.997319000000 8.651424000000 C 4.830234000000 6.220392000000 6.083655000000 N 5.386463000000 6.568718000000 4.865800000000 N 3.758817000000 7.085373000000 6.217112000000 C 4.685363000000 7.617222000000 4.279222000000 C 3.668799000000 7.939896000000 5.123172000000 H 4.964682000000 8.028079000000 3.316099000000 H 2.888318000000 8.687117000000 5.039827000000 C 6.586564000000 5.979096000000 4.286594000000 H 6.590430000000 6.173571000000 3.206276000000 H 7.487172000000 6.413101000000 4.745741000000 H 6.587213000000 4.900611000000 4.488041000000 C 2.871423000000 7.157854000000 7.370644000000 H 2.674705000000 6.141464000000 7.733913000000 H 3.345912000000 7.725757000000 8.184651000000 H 1.938410000000 7.651156000000 7.068905000000 H 4.561646000000 5.227134000000 9.655232000000 H 7.822499000000 4.193085000000 6.949574000000 #Me_H_T Fe 5.347142000000 4.795853000000 7.251042000000 N 6.774145000000 4.044517000000 6.773833000000 N 4.473780000000 4.778645000000 8.688145000000 C 4.821323000000 6.230289000000 6.069830000000 N 5.398937000000 6.602438000000 4.872488000000 N 3.774431000000 7.117521000000 6.220191000000 C 4.730599000000 7.681865000000 4.308249000000 C 3.712675000000 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8.627451000000 3.979019000000 H 3.599507000000 9.114378000000 5.899640000000 C 6.544514000000 6.014216000000 4.058672000000 H 6.260771000000 4.973612000000 3.870322000000 H 6.621792000000 6.558606000000 3.109443000000 H 7.511076000000 6.017094000000 4.580453000000 C 3.090601000000 6.918289000000 7.539520000000 H 2.508334000000 5.993535000000 7.450528000000 H 3.667401000000 6.871646000000 8.472114000000 H 2.420980000000 7.786299000000 7.547175000000 S 8.032588000000 4.582044000000 7.354819000000 O 8.357154000000 3.486112000000 8.317294000000 O 9.068620000000 5.074573000000 6.396632000000 S 4.094793000000 3.948984000000 9.520681000000 O 4.638216000000 5.261203000000 10.014088000000 O 2.785802000000 3.464468000000 10.037621000000 C 7.413714000000 6.019458000000 8.295812000000 H 7.128739000000 6.788441000000 7.568766000000 H 6.554839000000 5.710887000000 8.905925000000 H 8.257695000000 6.348874000000 8.915244000000 C 5.350229000000 2.657589000000 9.791411000000 H 4.980379000000 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8.077586000000 5.444926000000 H 5.421828000000 8.264628000000 3.740158000000 H 3.361170000000 8.949955000000 5.472866000000 C 6.604253000000 5.821203000000 4.351608000000 H 6.747166000000 6.257645000000 3.355027000000 H 7.527388000000 5.928360000000 4.939172000000 H 6.375282000000 4.752132000000 4.270656000000 C 2.916277000000 7.048780000000 7.456099000000 H 2.461870000000 6.055138000000 7.546808000000 H 3.410937000000 7.285506000000 8.409018000000 H 2.147648000000 7.801772000000 7.241159000000 C 3.942177000000 4.769014000000 9.745268000000 C 4.735544000000 5.720618000000 10.440156000000 C 2.908443000000 4.099679000000 10.450349000000 C 4.491316000000 5.994681000000 11.783631000000 H 5.534756000000 6.216588000000 9.885431000000 C 2.690433000000 4.369492000000 11.800221000000 H 2.301944000000 3.369629000000 9.911386000000 C 3.472116000000 5.320260000000 12.472883000000 H 5.105856000000 6.732493000000 12.305138000000 H 1.897553000000 3.840559000000 12.334276000000 H 3.290761000000 5.531567000000 13.528474000000 C 7.811532000000 3.548022000000 6.547473000000 C 8.695617000000 4.486559000000 7.143687000000 C 8.356654000000 2.375644000000 5.962681000000 C 10.069830000000 4.260228000000 7.140592000000 H 8.257997000000 5.377360000000 7.599096000000 C 9.732405000000 2.153529000000 5.986440000000 H 7.672873000000 1.658106000000 5.505656000000 C 10.596893000000 3.093338000000 6.566817000000 H 10.739218000000 4.992881000000 7.597928000000 H 10.138888000000 1.242660000000 5.540639000000 H 11.674055000000 2.915970000000 6.575060000000 #Me_Ph_T Fe 4.870044000000 3.519714000000 6.557796000000 N 6.487112000000 3.084926000000 6.716563000000 N 3.753115000000 3.447344000000 7.814227000000 C 4.998459000000 5.303571000000 5.861459000000 N 5.950087000000 5.803720000000 4.993971000000 N 4.293473000000 6.423344000000 6.250971000000 C 5.854657000000 7.182891000000 4.883664000000 C 4.813914000000 7.571897000000 5.673051000000 H 6.517774000000 7.758009000000 4.247740000000 H 4.393989000000 8.553301000000 5.861332000000 C 6.969597000000 5.021680000000 4.297617000000 H 7.009456000000 5.329835000000 3.243971000000 H 7.948661000000 5.167219000000 4.775296000000 H 6.707300000000 3.961248000000 4.370627000000 C 3.186893000000 6.424467000000 7.204525000000 H 3.564639000000 6.416827000000 8.236489000000 H 2.573012000000 7.317707000000 7.034492000000 H 2.592250000000 5.516839000000 7.056396000000 C 3.541754000000 3.833898000000 9.100006000000 C 2.217208000000 3.924784000000 9.614306000000 C 4.621880000000 4.173440000000 9.965668000000 C 1.993830000000 4.345592000000 10.923782000000 H 1.386349000000 3.654612000000 8.959395000000 C 4.378495000000 4.593552000000 11.270235000000 H 5.636246000000 4.076989000000 9.574000000000 C 3.066533000000 4.687967000000 11.760958000000 H 0.969364000000 4.408181000000 11.299405000000 H 5.221928000000 4.846848000000 11.917590000000 H 2.883036000000 5.015018000000 12.786036000000 C 7.669777000000 3.635766000000 7.121874000000 C 7.750048000000 4.897550000000 7.778417000000 C 8.885656000000 2.948038000000 6.853151000000 C 8.982551000000 5.439217000000 8.132396000000 H 6.816134000000 5.425614000000 7.981932000000 C 10.112102000000 3.504582000000 7.212043000000 H 8.829248000000 1.977158000000 6.357195000000 C 10.173710000000 4.751192000000 7.852201000000 H 9.019220000000 6.409229000000 8.634867000000 H 11.033529000000 2.958866000000 6.994230000000 H 11.137326000000 5.179157000000 8.134731000000 #Me_RF_S Fe 5.868459000000 4.946988000000 8.450610000000 N 7.451285000000 5.364186000000 8.322591000000 N 4.476351000000 4.190285000000 8.882875000000 C 5.243713000000 5.744097000000 6.859273000000 N 5.277031000000 5.215972000000 5.604219000000 N 4.656353000000 6.965092000000 6.720511000000 C 4.716065000000 6.096788000000 4.689705000000 C 4.322119000000 7.198241000000 5.393503000000 H 4.649928000000 5.866701000000 3.632695000000 H 3.840180000000 8.113889000000 5.070994000000 C 5.842055000000 3.907520000000 5.276496000000 H 5.089686000000 3.300002000000 4.758119000000 H 6.737044000000 4.032355000000 4.653906000000 H 6.121304000000 3.425412000000 6.220497000000 C 4.392849000000 7.877669000000 7.831317000000 H 4.869192000000 7.451849000000 8.723329000000 H 4.824302000000 8.863302000000 7.613234000000 H 3.310920000000 7.960676000000 7.999134000000 C 8.774074000000 5.641358000000 7.963237000000 C 3.287151000000 3.456820000000 8.956576000000 C 2.053647000000 4.452724000000 8.875100000000 C 3.242935000000 2.671899000000 10.335760000000 C 3.210983000000 2.423497000000 7.755361000000 C 9.511193000000 6.340340000000 9.182968000000 C 9.535992000000 4.302125000000 7.577996000000 C 8.770680000000 6.622275000000 6.715666000000 F 1.929137000000 5.150548000000 10.026471000000 F 2.239196000000 5.350809000000 7.874624000000 F 0.883268000000 3.813909000000 8.639191000000 F 2.000571000000 2.201623000000 10.608741000000 F 4.091781000000 1.618953000000 10.303265000000 F 3.618123000000 3.476130000000 11.349313000000 F 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1.779318000000 5.404497000000 7.890400000000 C 0.640909000000 3.151104000000 7.804841000000 H 3.831415000000 2.862489000000 10.116202000000 C 2.812918000000 4.787461000000 10.107338000000 C 1.671573000000 2.537629000000 10.010893000000 H 0.918141000000 5.882500000000 7.391613000000 H 2.684939000000 5.958572000000 7.601933000000 C 1.592912000000 5.438879000000 9.422417000000 H 0.725046000000 2.105774000000 7.458970000000 H -0.236248000000 3.591046000000 7.298860000000 C 0.446641000000 3.189042000000 9.335011000000 H 3.737082000000 5.329942000000 9.851730000000 H 2.694809000000 4.821466000000 11.204420000000 H 1.765336000000 1.484888000000 9.690850000000 H 1.542586000000 2.532342000000 11.107213000000 H 1.499992000000 6.486573000000 9.755365000000 C 0.316503000000 4.656473000000 9.800917000000 H -0.465934000000 2.631030000000 9.605068000000 H 0.161089000000 4.690863000000 10.893541000000 H -0.568131000000 5.122306000000 9.331722000000 C 5.507119000000 8.300207000000 7.410898000000 H 6.461872000000 7.832743000000 7.690741000000 C 4.543866000000 8.085713000000 8.601434000000 C 5.736568000000 9.809656000000 7.197734000000 H 4.362080000000 7.002219000000 8.685496000000 C 3.230084000000 8.855463000000 8.394106000000 C 5.270923000000 8.584682000000 9.863423000000 H 6.380648000000 9.966539000000 6.315297000000 C 4.418047000000 10.609025000000 7.055067000000 C 6.468819000000 10.314531000000 8.467513000000 H 2.550666000000 8.654064000000 9.239204000000 H 2.720288000000 8.497407000000 7.483123000000 C 3.522357000000 10.367633000000 8.286221000000 H 6.194810000000 7.998493000000 10.006354000000 H 4.636633000000 8.413572000000 10.749468000000 C 5.583946000000 10.087799000000 9.715398000000 H 3.862620000000 10.332661000000 6.146545000000 H 4.660576000000 11.681797000000 6.962860000000 H 7.430855000000 9.786694000000 8.582979000000 H 6.697410000000 11.388016000000 8.355907000000 H 2.577453000000 10.923672000000 8.165999000000 C 4.255397000000 10.857904000000 9.552828000000 H 6.117761000000 10.450463000000 10.609769000000 H 4.449238000000 11.942243000000 9.478006000000 H 3.620890000000 10.702121000000 10.442343000000 C 4.419501000000 4.435640000000 4.517946000000 H 3.863532000000 3.976926000000 5.348320000000 C 5.769899000000 3.688101000000 4.423321000000 C 3.622497000000 4.228920000000 3.214705000000 H 6.332900000000 3.907241000000 5.345154000000 C 6.557124000000 4.120673000000 3.176556000000 C 5.444361000000 2.184484000000 4.363766000000 H 2.683257000000 4.806926000000 3.257574000000 C 4.429361000000 4.600237000000 1.946201000000 C 3.293846000000 2.715396000000 3.150203000000 H 7.527347000000 3.596634000000 3.157213000000 H 6.779190000000 5.200655000000 3.223413000000 C 5.743464000000 3.795320000000 1.905896000000 H 4.905109000000 1.893052000000 5.281344000000 H 6.380792000000 1.602183000000 4.337844000000 C 4.601110000000 1.890697000000 3.105898000000 H 4.664439000000 5.674470000000 1.906421000000 H 3.815925000000 4.377358000000 1.056188000000 H 2.689677000000 2.423218000000 4.026049000000 H 2.686443000000 2.510286000000 2.252362000000 H 6.319428000000 4.079734000000 1.009317000000 C 5.417415000000 2.287384000000 1.856575000000 H 4.351974000000 0.817175000000 3.062616000000 H 4.847636000000 2.056600000000 0.939477000000 H 6.350384000000 1.699196000000 1.815998000000 #2-Ad_2-Ad_T Fe 5.927540000000 6.133964000000 7.200346000000 N 7.234404000000 5.308439000000 6.537190000000 N 5.334424000000 5.697030000000 8.691117000000 C 4.541377000000 6.774210000000 5.947324000000 N 4.153379000000 6.252011000000 4.736756000000 N 3.538212000000 7.654652000000 6.283562000000 C 2.916270000000 6.757263000000 4.360735000000 C 2.523260000000 7.627995000000 5.335941000000 H 2.410250000000 6.465936000000 3.451899000000 H 1.617160000000 8.213257000000 5.417947000000 C 8.528365000000 4.908605000000 7.017846000000 H 9.141931000000 5.814232000000 7.216423000000 C 9.293158000000 4.033018000000 5.978125000000 C 8.434369000000 4.105099000000 8.353316000000 H 9.362084000000 4.598629000000 5.034854000000 C 8.532559000000 2.711903000000 5.751558000000 C 10.710490000000 3.735840000000 6.509728000000 H 7.878409000000 4.732525000000 9.068579000000 C 7.678452000000 2.785231000000 8.107587000000 C 9.854048000000 3.806505000000 8.871930000000 H 9.046458000000 2.109554000000 4.981860000000 H 7.516696000000 2.930712000000 5.382629000000 C 8.442928000000 1.928236000000 7.077971000000 H 11.263469000000 4.679421000000 6.661893000000 H 11.271989000000 3.148513000000 5.761861000000 C 10.620657000000 2.955555000000 7.837547000000 H 6.668521000000 3.011356000000 7.732448000000 H 7.567765000000 2.234421000000 9.058566000000 H 10.395254000000 4.749546000000 9.063472000000 H 9.791539000000 3.267686000000 9.834129000000 H 7.903172000000 0.980351000000 6.910912000000 C 9.864076000000 1.630395000000 7.602002000000 H 11.636695000000 2.742071000000 8.211208000000 H 9.806640000000 1.056793000000 8.543885000000 H 10.413294000000 1.006745000000 6.874567000000 C 4.835339000000 4.533793000000 9.362399000000 H 5.708197000000 3.913096000000 9.650426000000 C 3.916069000000 3.663630000000 8.452892000000 C 4.063417000000 4.876626000000 10.671338000000 H 4.476223000000 3.457232000000 7.525721000000 C 2.630246000000 4.443009000000 8.120192000000 C 3.564248000000 2.358479000000 9.191947000000 H 4.716350000000 5.500361000000 11.303486000000 C 2.768188000000 5.638432000000 10.337124000000 C 3.710957000000 3.561108000000 11.398026000000 H 1.989916000000 3.838614000000 7.454192000000 H 2.892786000000 5.361578000000 7.572994000000 C 1.872211000000 4.776555000000 9.422815000000 H 4.484955000000 1.792413000000 9.416962000000 H 2.939019000000 1.718491000000 8.544521000000 C 2.809066000000 2.689909000000 10.497099000000 H 3.019902000000 6.589847000000 9.843485000000 H 2.230137000000 5.890261000000 11.268033000000 H 4.632456000000 3.010401000000 11.655595000000 H 3.192963000000 3.787683000000 12.346435000000 H 0.947713000000 5.329775000000 9.183028000000 C 1.516486000000 3.465359000000 10.157751000000 H 2.552669000000 1.755688000000 11.024955000000 H 0.957532000000 3.689536000000 11.083372000000 H 0.860118000000 2.843096000000 9.524309000000 C 3.530993000000 8.350993000000 7.589991000000 H 3.483059000000 7.545131000000 8.338898000000 C 2.334673000000 9.303742000000 7.781702000000 C 4.847378000000 9.125224000000 7.838139000000 H 1.394162000000 8.761694000000 7.585301000000 C 2.447116000000 10.548371000000 6.871058000000 C 2.345598000000 9.759899000000 9.260303000000 H 5.703865000000 8.443189000000 7.668541000000 C 4.947572000000 10.341198000000 6.902950000000 C 4.853281000000 9.567573000000 9.312827000000 H 1.582056000000 11.208803000000 7.052876000000 H 2.420170000000 10.270037000000 5.805562000000 C 3.763422000000 11.294994000000 7.171460000000 H 2.237942000000 8.887436000000 9.926239000000 H 1.479205000000 10.417731000000 9.443195000000 C 3.658941000000 10.508884000000 9.570313000000 H 4.942894000000 10.009750000000 5.850706000000 H 5.905108000000 10.860099000000 7.075364000000 H 4.805122000000 8.676685000000 9.961391000000 H 5.801499000000 10.083346000000 9.537786000000 H 3.841368000000 12.178037000000 6.515644000000 C 3.776806000000 11.742520000000 8.649173000000 H 3.657350000000 10.829659000000 10.625267000000 H 4.710151000000 12.288530000000 8.869617000000 H 2.941205000000 12.438579000000 8.838705000000 C 5.033688000000 5.305635000000 4.018804000000 H 5.468108000000 4.695507000000 4.828634000000 C 6.203647000000 6.042536000000 3.325402000000 C 4.337889000000 4.369294000000 3.007982000000 H 6.641194000000 6.736457000000 4.059459000000 C 5.714455000000 6.784668000000 2.067777000000 C 7.245187000000 4.975085000000 2.942618000000 H 3.467787000000 3.891463000000 3.488949000000 C 3.910846000000 5.076015000000 1.698194000000 C 5.390518000000 3.292606000000 2.634221000000 H 6.557387000000 7.330773000000 1.611717000000 H 4.953193000000 7.537700000000 2.337449000000 C 5.125740000000 5.774411000000 1.056544000000 H 7.591836000000 4.475703000000 3.857895000000 H 8.121481000000 5.456899000000 2.476486000000 C 6.616812000000 3.960120000000 1.967885000000 H 3.108032000000 5.810176000000 1.857752000000 H 3.500076000000 4.319287000000 1.007586000000 H 5.705650000000 2.740922000000 3.535639000000 H 4.936424000000 2.560711000000 1.944889000000 H 4.804152000000 6.306347000000 0.145474000000 C 6.178689000000 4.707206000000 0.691032000000 H 7.356575000000 3.183296000000 1.712497000000 H 5.754568000000 4.000213000000 -0.043300000000 H 7.054324000000 5.182752000000 0.216368000000 #CF3_CF3_S Fe 5.402266000000 4.738781000000 7.241132000000 N 6.993704000000 4.540507000000 6.935695000000 N 4.212652000000 4.467793000000 8.327540000000 C 4.901242000000 6.137992000000 6.097080000000 N 5.208077000000 6.287837000000 4.754218000000 N 4.174086000000 7.284959000000 6.364241000000 C 4.701789000000 7.484915000000 4.228175000000 C 4.042461000000 8.102033000000 5.232287000000 H 4.849158000000 7.770358000000 3.194997000000 H 3.498385000000 9.036783000000 5.254825000000 C 5.958448000000 5.334039000000 3.945139000000 C 3.649504000000 7.657896000000 7.672989000000 C 8.360517000000 4.718813000000 7.159091000000 C 3.613759000000 4.311796000000 9.580316000000 F 5.726755000000 5.620616000000 2.639334000000 F 5.560701000000 4.080284000000 4.184269000000 F 7.279305000000 5.437953000000 4.163267000000 F 2.611716000000 6.880619000000 8.020338000000 F 4.599869000000 7.583518000000 8.609625000000 F 3.210794000000 8.938712000000 7.600475000000 F 8.738837000000 5.998455000000 6.848589000000 F 8.710127000000 4.489315000000 8.456798000000 F 9.111709000000 3.878445000000 6.387438000000 F 3.928013000000 5.320867000000 10.448000000000 F 2.250455000000 4.289927000000 9.477658000000 F 4.001235000000 3.139782000000 10.158022000000 #CF3_CF3_T Fe 5.509169000000 5.241589000000 7.519759000000 N 7.060660000000 5.567487000000 8.082104000000 N 4.627705000000 3.830405000000 7.720420000000 C 4.858684000000 6.459897000000 6.131943000000 N 3.960502000000 6.217507000000 5.110312000000 N 5.233310000000 7.765752000000 5.882738000000 C 3.802586000000 7.323796000000 4.264512000000 C 4.610253000000 8.294898000000 4.744703000000 H 3.135703000000 7.311086000000 3.412731000000 H 4.792875000000 9.304172000000 4.399924000000 C 3.243199000000 4.957356000000 4.909913000000 C 6.193443000000 8.523016000000 6.682505000000 C 7.495392000000 5.974704000000 9.347904000000 C 4.792974000000 2.455653000000 7.567626000000 F 2.511160000000 5.068159000000 3.775018000000 F 2.411986000000 4.713077000000 5.929027000000 F 4.100338000000 3.940493000000 4.765158000000 F 5.908406000000 8.409289000000 7.986564000000 F 7.445830000000 8.110715000000 6.454114000000 F 6.099939000000 9.827043000000 6.329981000000 F 8.380282000000 7.014257000000 9.240022000000 F 6.478920000000 6.418440000000 10.181478000000 F 8.125837000000 4.968037000000 10.016429000000 F 5.112106000000 1.844647000000 8.746526000000 F 3.629659000000 1.889295000000 7.113944000000 F 5.774645000000 2.102225000000 6.666180000000 **Optimized Coordinates of thermodynamic study (Table S3&S4) #Complex 1 FeIV Triplet Fe 0.000210000000 0.008206000000 -0.568650000000 N 1.412265000000 -0.589504000000 -1.309466000000 N -1.538862000000 0.279661000000 -1.248720000000 C -0.004296000000 0.035843000000 1.419827000000 C 2.632632000000 -0.789130000000 -1.870315000000 C -2.680618000000 0.722383000000 -1.834157000000 N -0.979273000000 -0.452274000000 2.276251000000 N 0.944007000000 0.550960000000 2.290311000000 C 3.385810000000 0.291923000000 -2.456603000000 C 3.169214000000 -2.130526000000 -1.944084000000 C -3.606426000000 -0.252494000000 -2.368481000000 C -2.992248000000 2.124601000000 -1.966749000000 C -0.638137000000 -0.245466000000 3.611319000000 C -2.217388000000 -1.134215000000 1.945734000000 C 0.561904000000 0.386907000000 3.620737000000 C 2.219442000000 1.169115000000 1.975129000000 C 4.641210000000 0.023642000000 -3.010805000000 C 2.777499000000 1.680933000000 -2.579511000000 C 4.436230000000 -2.326481000000 -2.497936000000 C 2.315701000000 -3.312175000000 -1.501688000000 C -4.793845000000 0.188617000000 -2.955866000000 C -3.242272000000 -1.730001000000 -2.345936000000 C -4.188469000000 2.500279000000 -2.586415000000 C -1.993663000000 3.177625000000 -1.514456000000 H -1.277852000000 -0.573683000000 4.421337000000 C -2.175261000000 -2.517729000000 1.654880000000 C -3.431467000000 -0.424459000000 2.082036000000 H 1.180103000000 0.732985000000 4.439869000000 C 2.257934000000 2.556429000000 1.704587000000 C 3.391337000000 0.389287000000 2.107712000000 H 5.212625000000 0.843819000000 -3.452542000000 C 5.183629000000 -1.264241000000 -3.019491000000 H 1.972536000000 1.748174000000 -1.827934000000 C 3.776489000000 2.821175000000 -2.320861000000 C 2.132352000000 1.836395000000 -3.975120000000 H 4.850720000000 -3.336180000000 -2.536270000000 H 1.708650000000 -2.971963000000 -0.646791000000 C 1.337892000000 -3.691211000000 -2.636730000000 C 3.118610000000 -4.547558000000 -1.064185000000 H -5.501257000000 -0.544919000000 -3.348505000000 C -5.093812000000 1.551037000000 -3.068525000000 H -2.655502000000 -1.900326000000 -1.429198000000 C -4.452125000000 -2.676849000000 -2.325693000000 C -2.324849000000 -2.056406000000 -3.545860000000 H -4.426117000000 3.561168000000 -2.692540000000 H -1.388908000000 2.718401000000 -0.713019000000 C -1.037034000000 3.519376000000 -2.676706000000 C -2.646282000000 4.456829000000 -0.964327000000 C -3.399485000000 -3.176654000000 1.467309000000 C -0.867187000000 -3.301754000000 1.618282000000 C -4.625503000000 -1.137609000000 1.885326000000 C -3.495034000000 1.048852000000 2.475536000000 C 3.518824000000 3.145800000000 1.524594000000 C 1.000144000000 3.419855000000 1.690565000000 C 4.624028000000 1.032684000000 1.911987000000 C 3.367143000000 -1.081638000000 2.512726000000 H 6.173850000000 -1.443397000000 -3.444278000000 H 4.271146000000 2.709442000000 -1.345368000000 H 3.254068000000 3.790722000000 -2.330667000000 H 4.556386000000 2.867485000000 -3.097538000000 H 2.895013000000 1.732881000000 -4.763748000000 H 1.663456000000 2.826755000000 -4.083272000000 H 1.361906000000 1.070014000000 -4.146037000000 H 0.709730000000 -2.834717000000 -2.916861000000 H 0.677585000000 -4.515887000000 -2.324577000000 H 1.895517000000 -4.019886000000 -3.528474000000 H 3.648005000000 -5.013318000000 -1.910696000000 H 2.438394000000 -5.310161000000 -0.653972000000 H 3.862466000000 -4.304001000000 -0.291397000000 H -6.027347000000 1.870935000000 -3.537149000000 H -5.143897000000 -2.436018000000 -1.504877000000 H -4.110873000000 -3.714492000000 -2.188335000000 H -5.017121000000 -2.645646000000 -3.271292000000 H -2.856700000000 -1.887338000000 -4.496211000000 H -2.006906000000 -3.110655000000 -3.515743000000 H -1.424921000000 -1.425586000000 -3.535316000000 H -0.527285000000 2.618623000000 -3.044862000000 H -0.270642000000 4.242485000000 -2.355432000000 H -1.595124000000 3.965081000000 -3.515863000000 H -3.180968000000 5.014041000000 -1.749542000000 H -1.875169000000 5.132282000000 -0.563718000000 H -3.361139000000 4.237177000000 -0.157984000000 H -3.402886000000 -4.243268000000 1.237676000000 C -4.613363000000 -2.497699000000 1.582925000000 H -0.061532000000 -2.592878000000 1.372000000000 C -0.852495000000 -4.396849000000 0.539068000000 C -0.563740000000 -3.911680000000 3.005121000000 H -5.580086000000 -0.616162000000 1.978614000000 H -2.480418000000 1.466843000000 2.390467000000 C -3.953644000000 1.207722000000 3.942153000000 C -4.411895000000 1.864435000000 1.545530000000 H 3.585166000000 4.213700000000 1.311414000000 C 4.690382000000 2.394690000000 1.624301000000 H 0.145128000000 2.765370000000 1.459577000000 C 1.041463000000 4.521395000000 0.618592000000 C 0.757040000000 4.042311000000 3.084005000000 H 5.546703000000 0.455855000000 1.997859000000 H 2.337093000000 -1.450031000000 2.392385000000 C 3.761525000000 -1.245034000000 3.997892000000 C 4.277397000000 -1.952878000000 1.629465000000 H -5.553959000000 -3.033582000000 1.437609000000 H 0.149198000000 -4.847909000000 0.481405000000 H -1.100231000000 -3.988950000000 -0.451195000000 H -1.560622000000 -5.208990000000 0.765520000000 H -0.508755000000 -3.141109000000 3.788000000000 H 0.398954000000 -4.445792000000 2.986092000000 H -1.347008000000 -4.631362000000 3.291791000000 H -4.975472000000 0.818593000000 4.074032000000 H -3.956800000000 2.270878000000 4.228564000000 H -3.298123000000 0.669603000000 4.642294000000 H -4.118996000000 1.756359000000 0.492017000000 H -4.360588000000 2.931198000000 1.812607000000 H -5.464198000000 1.555259000000 1.640781000000 H 5.660423000000 2.875636000000 1.480014000000 H 0.073794000000 5.042584000000 0.583401000000 H 1.244901000000 4.107178000000 -0.379088000000 H 1.808556000000 5.279727000000 0.838031000000 H 0.664019000000 3.274102000000 3.865221000000 H -0.169332000000 4.637384000000 3.080941000000 H 1.589658000000 4.708532000000 3.360196000000 H 4.794317000000 -0.900551000000 4.164469000000 H 3.705825000000 -2.304413000000 4.292525000000 H 3.104493000000 -0.671805000000 4.667823000000 H 4.045859000000 -1.829228000000 0.562595000000 H 4.145932000000 -3.013357000000 1.892937000000 H 5.340882000000 -1.710166000000 1.778604000000 #Complex 1 FeIV Singlet Fe 0.000458000000 -0.000102000000 -0.542971000000 N 1.502434000000 -0.373279000000 -1.126173000000 N -1.500521000000 0.372940000000 -1.128820000000 C -0.001169000000 0.000251000000 1.375873000000 C 2.637337000000 -0.692383000000 -1.817965000000 C -2.634232000000 0.691858000000 -1.822663000000 N -0.993204000000 -0.450585000000 2.244239000000 N 0.989378000000 0.451613000000 2.245667000000 C 3.427385000000 0.341863000000 -2.429822000000 C 3.051545000000 -2.066612000000 -1.940862000000 C -3.423316000000 -0.342573000000 -2.435464000000 C -3.048147000000 2.066064000000 -1.946796000000 C -0.620062000000 -0.277743000000 3.578670000000 C -2.255152000000 -1.095605000000 1.938916000000 C 0.613905000000 0.279703000000 3.579555000000 C 2.251955000000 1.096205000000 1.942060000000 C 4.618782000000 -0.009837000000 -3.073022000000 C 2.930521000000 1.778002000000 -2.468030000000 C 4.255097000000 -2.350969000000 -2.593485000000 C 2.152083000000 -3.191057000000 -1.449947000000 C -4.613549000000 0.008970000000 -3.080898000000 C -2.926629000000 -1.778819000000 -2.472119000000 C -4.250536000000 2.350254000000 -2.601632000000 C -2.149503000000 3.190689000000 -1.454787000000 H -1.266999000000 -0.577847000000 4.393608000000 C -2.261103000000 -2.484248000000 1.664628000000 C -3.447332000000 -0.354309000000 2.101208000000 H 1.259442000000 0.580331000000 4.395411000000 C 2.258675000000 2.484738000000 1.667298000000 C 3.443696000000 0.354642000000 2.106377000000 H 5.226772000000 0.771360000000 -3.534786000000 C 5.044144000000 -1.338100000000 -3.146625000000 H 2.191560000000 1.881757000000 -1.657211000000 C 4.039541000000 2.822296000000 -2.258448000000 C 2.197962000000 2.028956000000 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5.599524000000 0.488269000000 2.070783000000 H 2.435360000000 -1.513961000000 2.351364000000 C 3.840194000000 -1.305634000000 3.974315000000 C 4.397608000000 -1.951107000000 1.598543000000 H -5.657600000000 -2.911941000000 1.550629000000 H -0.044617000000 -4.915519000000 0.486398000000 H -1.324974000000 -4.073965000000 -0.420739000000 H -1.743493000000 -5.229747000000 0.870942000000 H -0.500383000000 -3.061828000000 3.741831000000 H 0.330936000000 -4.422159000000 2.951072000000 H -1.401322000000 -4.547862000000 3.350991000000 H -4.869514000000 0.937568000000 4.149836000000 H -3.819335000000 2.373027000000 4.240858000000 H -3.170558000000 0.765844000000 4.644178000000 H -4.167466000000 1.817184000000 0.525132000000 H -4.304381000000 3.019642000000 1.836093000000 H -5.455007000000 1.674705000000 1.746131000000 H 5.655445000000 2.911476000000 1.558057000000 H 0.044284000000 4.915661000000 0.484431000000 H 1.325134000000 4.072615000000 -0.420626000000 H 1.742938000000 5.229521000000 0.870279000000 H 0.496067000000 3.064892000000 3.742112000000 H -0.334039000000 4.424723000000 2.949211000000 H 1.397854000000 4.550270000000 3.350761000000 H 4.861510000000 -0.936458000000 4.158409000000 H 3.811063000000 -2.371822000000 4.247929000000 H 3.161562000000 -0.764443000000 4.649272000000 H 4.166734000000 -1.817596000000 0.532697000000 H 4.300471000000 -3.019637000000 1.844364000000 H 5.451731000000 -1.675120000000 1.756379000000 #Complex 1 FeIV_NH Triplet Fe 0.059247000000 0.013839000000 -0.458518000000 N 1.175232000000 -1.248614000000 -1.191096000000 N -1.135027000000 0.919186000000 -1.228344000000 C -0.014947000000 0.142356000000 1.548877000000 C 2.282595000000 -1.332667000000 -2.028638000000 C -2.262566000000 1.104609000000 -1.963121000000 N -0.992719000000 -0.363084000000 2.380218000000 N 0.889060000000 0.711760000000 2.419809000000 C 2.981944000000 -0.142096000000 -2.415400000000 C 2.746835000000 -2.614488000000 -2.488005000000 C -3.054362000000 -0.007660000000 -2.439322000000 C -2.659223000000 2.455896000000 -2.280879000000 C -0.698454000000 -0.113351000000 3.715637000000 C -2.174535000000 -1.130651000000 2.018046000000 C 0.481739000000 0.562015000000 3.740425000000 C 2.157767000000 1.356444000000 2.115510000000 C 4.137737000000 -0.261036000000 -3.189610000000 C 2.444189000000 1.238426000000 -2.081843000000 C 3.913174000000 -2.663445000000 -3.258807000000 C 2.041787000000 -3.934237000000 -2.180456000000 C -4.214364000000 0.265159000000 -3.163915000000 C -2.588736000000 -1.437329000000 -2.232516000000 C -3.841361000000 2.653529000000 -2.998502000000 C -1.825941000000 3.654431000000 -1.854958000000 H -1.348622000000 -0.444238000000 4.516512000000 C -2.047869000000 -2.533832000000 1.888299000000 C -3.422764000000 -0.468519000000 1.972661000000 H 1.068923000000 0.944409000000 4.566765000000 C 2.185712000000 2.763741000000 1.990012000000 C 3.329706000000 0.565007000000 2.132863000000 H 4.678576000000 0.639203000000 -3.484905000000 C 4.613246000000 -1.507896000000 -3.605772000000 H 1.812955000000 1.152300000000 -1.165526000000 C 3.534767000000 2.271321000000 -1.756892000000 C 1.549282000000 1.742568000000 -3.233658000000 H 4.282651000000 -3.632010000000 -3.602404000000 H 1.110066000000 -3.741577000000 -1.621945000000 C 1.618040000000 -4.662341000000 -3.473499000000 C 2.907451000000 -4.848616000000 -1.289275000000 H -4.824114000000 -0.562151000000 -3.530497000000 C -4.617049000000 1.578108000000 -3.434990000000 H -2.013737000000 -1.455074000000 -1.287526000000 C -3.733832000000 -2.454494000000 -2.103439000000 C -1.634584000000 -1.849487000000 -3.376404000000 H -4.160172000000 3.671926000000 -3.231776000000 H -0.926858000000 3.259587000000 -1.357180000000 C -1.377351000000 4.483688000000 -3.076480000000 C -2.580210000000 4.544046000000 -0.846261000000 C -3.223393000000 -3.270489000000 1.675280000000 C -0.716569000000 -3.261996000000 2.048398000000 C -4.562662000000 -1.260280000000 1.758482000000 C -3.577510000000 1.030934000000 2.210374000000 C 3.443547000000 3.372556000000 1.855251000000 C 0.928877000000 3.625159000000 2.062155000000 C 4.557202000000 1.230894000000 1.987525000000 C 3.310128000000 -0.941154000000 2.376155000000 H 5.521442000000 -1.575662000000 -4.207740000000 H 4.213954000000 1.912675000000 -0.971685000000 H 3.072675000000 3.205926000000 -1.407977000000 H 4.131621000000 2.518579000000 -2.647965000000 H 2.154316000000 1.876750000000 -4.143594000000 H 1.098504000000 2.711306000000 -2.973644000000 H 0.738084000000 1.037688000000 -3.461911000000 H 0.992827000000 -4.019720000000 -4.110258000000 H 1.044631000000 -5.569147000000 -3.228189000000 H 2.493955000000 -4.971510000000 -4.063069000000 H 3.838956000000 -5.131316000000 -1.802525000000 H 2.363544000000 -5.774419000000 -1.047612000000 H 3.180372000000 -4.351487000000 -0.347138000000 H -5.535012000000 1.759797000000 -3.997863000000 H -4.460518000000 -2.154563000000 -1.335718000000 H -3.327895000000 -3.437068000000 -1.820940000000 H 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2.618369000000 1.857912000000 H 0.056537000000 2.966492000000 1.930494000000 C 0.879404000000 4.683421000000 0.945348000000 C 0.808274000000 4.299387000000 3.446725000000 H 5.482870000000 0.652631000000 1.996968000000 H 2.275575000000 -1.293814000000 2.243084000000 C 3.735446000000 -1.262252000000 3.826297000000 C 4.190756000000 -1.712733000000 1.376370000000 H -5.370378000000 -3.238736000000 1.459640000000 H 0.508586000000 -4.764518000000 1.057240000000 H -0.681109000000 -3.990772000000 -0.026293000000 H -1.202186000000 -5.211167000000 1.151498000000 H -0.669548000000 -3.074308000000 4.244255000000 H 0.388118000000 -4.348608000000 3.591465000000 H -1.374535000000 -4.597419000000 3.654608000000 H -5.072016000000 0.867704000000 3.803719000000 H -4.149506000000 2.390553000000 3.822786000000 H -3.400415000000 0.886529000000 4.407849000000 H -4.203590000000 1.503505000000 0.156940000000 H -4.535625000000 2.783753000000 1.350959000000 H -5.556556000000 1.339958000000 1.303568000000 H 5.584025000000 3.115325000000 1.759706000000 H -0.074871000000 5.228047000000 0.988794000000 H 0.967414000000 4.224306000000 -0.050059000000 H 1.684152000000 5.426486000000 1.050044000000 H 0.794503000000 3.561771000000 4.262406000000 H -0.119793000000 4.888205000000 3.505265000000 H 1.654529000000 4.981076000000 3.623796000000 H 4.771718000000 -0.938363000000 4.008822000000 H 3.682277000000 -2.346426000000 4.008568000000 H 3.091746000000 -0.761572000000 4.564238000000 H 3.912808000000 -1.491926000000 0.336163000000 H 4.080776000000 -2.795198000000 1.541188000000 H 5.257185000000 -1.472899000000 1.503332000000 H 0.795174000000 -2.192382000000 -1.038959000000 #Complex 1 FeIV_NH Singlet Fe 0.010834000000 -0.190653000000 -0.588076000000 N 1.479764000000 0.543821000000 -1.309178000000 N -1.501367000000 0.088455000000 -1.161128000000 C 0.021117000000 -0.281727000000 1.367817000000 C 2.619752000000 -0.004316000000 -1.898564000000 C -2.578067000000 0.461722000000 -1.908292000000 N 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-0.530931000000 2.099645000000 H -2.230987000000 1.273375000000 2.052174000000 C -3.538162000000 1.321934000000 3.766578000000 C -4.206010000000 1.761126000000 1.370957000000 H 3.226402000000 4.176835000000 1.421472000000 C 4.529284000000 2.474193000000 1.598637000000 H -0.032835000000 2.377953000000 1.533389000000 C 0.656538000000 4.296296000000 0.869578000000 C 0.488217000000 3.549566000000 3.270130000000 H 5.600121000000 0.627858000000 1.853456000000 H 2.658212000000 -1.668143000000 2.095350000000 C 3.959888000000 -1.382172000000 3.791917000000 C 4.699599000000 -1.859490000000 1.434745000000 H -5.752815000000 -2.990331000000 1.927496000000 H -0.302724000000 -5.435127000000 0.829493000000 H -1.405221000000 -4.446507000000 -0.165817000000 H -2.048536000000 -5.537182000000 1.082732000000 H -0.749315000000 -3.529434000000 4.054002000000 H 0.010697000000 -4.948756000000 3.295964000000 H -1.744506000000 -4.931479000000 3.597468000000 H -4.562711000000 1.034274000000 4.049244000000 H -3.436071000000 2.406828000000 3.921858000000 H -2.844381000000 0.815033000000 4.452366000000 H -4.056661000000 1.506195000000 0.312797000000 H -4.024322000000 2.839261000000 1.495481000000 H -5.262698000000 1.580475000000 1.619811000000 H 5.438355000000 3.067614000000 1.480036000000 H -0.364948000000 4.701928000000 0.895177000000 H 0.890993000000 4.025602000000 -0.170551000000 H 1.333643000000 5.111146000000 1.167122000000 H 0.486506000000 2.707546000000 3.976260000000 H -0.490358000000 4.049083000000 3.336340000000 H 1.258591000000 4.265531000000 3.596380000000 H 4.920349000000 -0.904041000000 4.039082000000 H 4.048199000000 -2.456318000000 4.015420000000 H 3.194268000000 -0.961563000000 4.458108000000 H 4.541813000000 -1.682476000000 0.361838000000 H 4.688415000000 -2.945304000000 1.614223000000 H 5.708835000000 -1.504899000000 1.692875000000 H 1.476713000000 1.565761000000 -1.390456000000 #Complex 1 FeIII Quartet Fe 0.149127000000 0.093802000000 -0.764090000000 N 1.714911000000 -0.224139000000 -1.494625000000 N -1.457269000000 0.051540000000 -1.497985000000 C -0.033823000000 0.021760000000 1.175448000000 C 2.919326000000 -0.539571000000 -2.009047000000 C -2.530465000000 0.545476000000 -2.138781000000 N -1.068080000000 -0.489589000000 1.974844000000 N 0.881560000000 0.465604000000 2.144197000000 C 3.793111000000 0.485860000000 -2.555840000000 C 3.389985000000 -1.914261000000 -2.088928000000 C -3.434874000000 -0.364912000000 -2.833764000000 C -2.857957000000 1.964086000000 -2.203603000000 C -0.784310000000 -0.367463000000 3.337407000000 C -2.292119000000 -1.144692000000 1.567853000000 C 0.427861000000 0.227365000000 3.443747000000 C 2.172928000000 1.080982000000 1.935973000000 C 5.048193000000 0.142734000000 -3.064720000000 C 3.292825000000 1.919824000000 -2.640507000000 C 4.662819000000 -2.190750000000 -2.595667000000 C 2.439224000000 -3.042970000000 -1.714476000000 C -4.578806000000 0.122922000000 -3.465091000000 C -3.063028000000 -1.837607000000 -2.911748000000 C -4.024771000000 2.385953000000 -2.846739000000 C -1.870903000000 2.979572000000 -1.647665000000 H -1.469558000000 -0.724313000000 4.096904000000 C -2.250511000000 -2.513761000000 1.211420000000 C -3.511322000000 -0.443676000000 1.704386000000 H 1.009782000000 0.506465000000 4.313927000000 C 2.243028000000 2.469850000000 1.671928000000 C 3.332840000000 0.300610000000 2.147046000000 H 5.692759000000 0.930797000000 -3.467212000000 C 5.508022000000 -1.180190000000 -3.074496000000 H 2.480160000000 1.999431000000 -1.898837000000 C 4.361078000000 2.976796000000 -2.314083000000 C 2.676009000000 2.188215000000 -4.030581000000 H 5.006838000000 -3.228354000000 -2.636622000000 H 1.835699000000 -2.682555000000 -0.863555000000 C 1.460926000000 -3.297289000000 -2.882332000000 C 3.127290000000 -4.355716000000 -1.309307000000 H -5.245848000000 -0.580851000000 -3.972809000000 C -4.901877000000 1.488425000000 -3.471552000000 H -2.465577000000 -2.042679000000 -2.006915000000 C -4.264449000000 -2.795682000000 -2.936236000000 C -2.146074000000 -2.095881000000 -4.127296000000 H -4.259093000000 3.454420000000 -2.874875000000 H -1.390020000000 2.508813000000 -0.769526000000 C -0.757689000000 3.245147000000 -2.684381000000 C -2.503279000000 4.307055000000 -1.200308000000 C -3.469527000000 -3.162803000000 0.968609000000 C -0.936205000000 -3.285049000000 1.147492000000 C -4.703019000000 -1.144178000000 1.453240000000 C -3.578592000000 1.017455000000 2.139206000000 C 3.514725000000 3.057289000000 1.597160000000 C 0.986711000000 3.325628000000 1.538287000000 C 4.580192000000 0.941425000000 2.064916000000 C 3.275277000000 -1.185138000000 2.488253000000 H 6.500692000000 -1.422737000000 -3.462274000000 H 4.816281000000 2.795006000000 -1.328905000000 H 3.912052000000 3.983617000000 -2.302532000000 H 5.169244000000 2.991590000000 -3.064200000000 H 3.444598000000 2.103015000000 -4.817207000000 H 2.240770000000 3.199871000000 -4.085199000000 H 1.880055000000 1.462571000000 -4.252980000000 H 0.913247000000 -2.378152000000 -3.130669000000 H 0.725124000000 -4.075728000000 -2.622111000000 H 2.011685000000 -3.631595000000 -3.777261000000 H 3.649315000000 -4.824116000000 -2.160198000000 H 2.378004000000 -5.081628000000 -0.954397000000 H 3.862977000000 -4.204842000000 -0.504873000000 H -5.811021000000 1.846015000000 -3.961257000000 H -4.939780000000 -2.616632000000 -2.085723000000 H -3.918705000000 -3.841085000000 -2.883256000000 H -4.853040000000 -2.697067000000 -3.863739000000 H -2.686004000000 -1.895025000000 -5.068068000000 H -1.797777000000 -3.142321000000 -4.149627000000 H -1.262215000000 -1.443175000000 -4.092223000000 H -0.256577000000 2.307302000000 -2.961907000000 H 0.004477000000 3.934936000000 -2.285907000000 H -1.185043000000 3.695850000000 -3.595513000000 H -2.905886000000 4.875317000000 -2.054933000000 H -1.746487000000 4.947126000000 -0.719664000000 H -3.323626000000 4.150258000000 -0.483953000000 H -3.467582000000 -4.216068000000 0.683071000000 C -4.686813000000 -2.489373000000 1.091155000000 H -0.147306000000 -2.559500000000 0.891097000000 C -0.925911000000 -4.370748000000 0.059564000000 C -0.597603000000 -3.905193000000 2.521335000000 H -5.658394000000 -0.622616000000 1.543070000000 H -2.557091000000 1.424781000000 2.098536000000 C -4.084216000000 1.142204000000 3.593318000000 C -4.456289000000 1.864716000000 1.199677000000 H 3.600782000000 4.124165000000 1.386007000000 C 4.674147000000 2.304520000000 1.793923000000 H 0.197016000000 2.684257000000 1.114431000000 C 1.168997000000 4.523409000000 0.592457000000 C 0.508388000000 3.814985000000 2.923772000000 H 5.491191000000 0.358145000000 2.214989000000 H 2.245093000000 -1.528873000000 2.312768000000 C 3.611979000000 -1.425919000000 3.976296000000 C 4.204434000000 -2.023775000000 1.592381000000 H -5.624557000000 -3.015837000000 0.898016000000 H 0.083291000000 -4.800696000000 -0.025715000000 H -1.203153000000 -3.957706000000 -0.920717000000 H -1.613917000000 -5.198735000000 0.294449000000 H -0.531689000000 -3.140462000000 3.309090000000 H 0.369753000000 -4.430304000000 2.476330000000 H -1.368121000000 -4.635697000000 2.817878000000 H -5.111721000000 0.754288000000 3.682276000000 H -4.093130000000 2.198110000000 3.907211000000 H -3.452185000000 0.583755000000 4.299468000000 H -4.126756000000 1.781380000000 0.154133000000 H -4.407327000000 2.924343000000 1.496427000000 H -5.513648000000 1.560060000000 1.250093000000 H 5.653865000000 2.783958000000 1.729981000000 H 0.201446000000 5.021712000000 0.433359000000 H 1.556352000000 4.209993000000 -0.387542000000 H 1.856166000000 5.276449000000 1.010074000000 H 0.298943000000 2.976046000000 3.602776000000 H -0.414395000000 4.407748000000 2.822259000000 H 1.274380000000 4.453489000000 3.393325000000 H 4.641345000000 -1.102417000000 4.199727000000 H 3.534375000000 -2.497845000000 4.217566000000 H 2.933962000000 -0.877493000000 4.646799000000 H 4.005735000000 -1.845577000000 0.526248000000 H 4.056286000000 -3.095023000000 1.799542000000 H 5.265197000000 -1.796812000000 1.783899000000 #Complex 1 FeIII Doublet Fe -0.000512000000 -0.000209000000 -0.624059000000 N 1.549769000000 -0.363299000000 -1.221922000000 N -1.551755000000 0.362529000000 -1.219641000000 C 0.001065000000 0.000332000000 1.252362000000 C 2.753189000000 -0.691880000000 -1.741158000000 C -2.756089000000 0.690855000000 -1.736937000000 N -0.998383000000 -0.442172000000 2.148138000000 N 1.002025000000 0.443368000000 2.146180000000 C 3.648251000000 0.331175000000 -2.246672000000 C 3.169471000000 -2.074771000000 -1.872652000000 C -3.652056000000 -0.332475000000 -2.240285000000 C -3.172569000000 2.073674000000 -1.868496000000 C -0.615779000000 -0.271500000000 3.482707000000 C -2.261253000000 -1.084629000000 1.868451000000 C 0.621650000000 0.273583000000 3.481494000000 C 2.264422000000 1.085630000000 1.863926000000 C 4.895028000000 -0.032299000000 -2.760252000000 C 3.168438000000 1.773947000000 -2.298277000000 C 4.427176000000 -2.371456000000 -2.405443000000 C 2.193943000000 -3.186564000000 -1.514288000000 C -4.899749000000 0.030725000000 -2.751832000000 C -3.172324000000 -1.775272000000 -2.291982000000 C -4.431223000000 2.370076000000 -2.399206000000 C -2.196387000000 3.185687000000 -1.512587000000 H -1.258950000000 -0.569051000000 4.302030000000 C -2.278011000000 -2.462470000000 1.536262000000 C -3.453723000000 -0.366978000000 2.121889000000 H 1.266206000000 0.571635000000 4.299545000000 C 2.280617000000 2.463325000000 1.531134000000 C 3.457321000000 0.368050000000 2.115536000000 H 5.567042000000 0.749268000000 -3.125187000000 C 5.307220000000 -1.370031000000 -2.834245000000 H 2.515963000000 1.920549000000 -1.421063000000 C 4.291805000000 2.820583000000 -2.252179000000 C 2.293872000000 1.986602000000 -3.554010000000 H 4.734040000000 -3.417773000000 -2.490220000000 H 1.543631000000 -2.788623000000 -0.717014000000 C 1.286241000000 -3.492438000000 -2.725231000000 C 2.858627000000 -4.477636000000 -1.009828000000 H -5.572428000000 -0.751033000000 -3.115125000000 C -5.312052000000 1.368423000000 -2.825843000000 H -2.518345000000 -1.921448000000 -1.415817000000 C -4.295600000000 -2.821893000000 -2.243432000000 C -2.299913000000 -1.988532000000 -3.549108000000 H -4.738210000000 3.416353000000 -2.484045000000 H -1.544375000000 2.788113000000 -0.716524000000 C -1.291264000000 3.491215000000 -2.725547000000 C -2.860145000000 4.476886000000 -1.007222000000 C -3.523841000000 -3.098388000000 1.440037000000 C -0.986193000000 -3.252230000000 1.353304000000 C -4.674085000000 -1.055885000000 2.017002000000 C -3.460665000000 1.102716000000 2.533459000000 C 3.526291000000 3.099160000000 1.432332000000 C 0.988504000000 3.253103000000 1.350351000000 C 4.677515000000 1.056845000000 2.008023000000 C 3.464918000000 -1.101392000000 2.527991000000 H 6.291559000000 -1.627575000000 -3.232884000000 H 4.950504000000 2.671344000000 -1.383629000000 H 3.861284000000 3.832460000000 -2.182385000000 H 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4.200763000000 H 3.808123000000 -2.323963000000 4.308514000000 H 3.162907000000 -0.706711000000 4.678803000000 H 4.167790000000 -1.842256000000 0.584522000000 H 4.322812000000 -3.008988000000 1.925857000000 H 5.461558000000 -1.654647000000 1.794728000000 #Complex 1 FeIII_NH Quartet Fe 0.048803000000 -0.007709000000 0.231895000000 N 0.588563000000 -1.665049000000 -0.568449000000 N -1.512827000000 0.319320000000 0.869294000000 C 1.480085000000 1.394564000000 -0.107041000000 N 1.322838000000 2.446494000000 -0.997123000000 N 2.722909000000 1.649951000000 0.445820000000 C 2.416708000000 3.307041000000 -0.984528000000 C 0.220449000000 2.643532000000 -1.921841000000 C 3.296715000000 2.806823000000 -0.077577000000 C 3.455441000000 0.853354000000 1.413569000000 C 0.294922000000 2.032545000000 -3.196002000000 C -0.820950000000 3.530776000000 -1.566758000000 C 3.339436000000 1.174550000000 2.784953000000 C 4.377585000000 -0.104086000000 0.933548000000 C -0.739109000000 2.301664000000 -4.106267000000 C 1.476618000000 1.166294000000 -3.621892000000 C -1.824283000000 3.765984000000 -2.520424000000 C -0.855242000000 4.266986000000 -0.231246000000 C 4.179495000000 0.496498000000 3.682459000000 C 2.390087000000 2.252375000000 3.298133000000 C 5.189382000000 -0.752579000000 1.878043000000 C 4.553472000000 -0.415840000000 -0.548936000000 C -1.788101000000 3.158972000000 -3.775041000000 C 1.055616000000 -0.056102000000 -4.455762000000 C 2.511940000000 2.006652000000 -4.402941000000 C -0.308408000000 5.703675000000 -0.389463000000 C -2.262685000000 4.302128000000 0.389960000000 C 5.099921000000 -0.451796000000 3.236461000000 C 1.596626000000 1.791513000000 4.533778000000 C 3.157034000000 3.556988000000 3.606438000000 C 5.894767000000 0.141533000000 -1.072035000000 C 4.436013000000 -1.923650000000 -0.838849000000 H 2.468316000000 4.183657000000 -1.619088000000 H 4.271294000000 3.158150000000 0.240170000000 H 3.466639000000 -2.317916000000 -0.502413000000 H 0.269457000000 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2.539828000000 H 0.358385000000 -6.815104000000 0.799258000000 C -2.829599000000 0.453238000000 1.169858000000 C -3.267292000000 0.875779000000 2.478327000000 C -3.832580000000 0.178889000000 0.161229000000 C -4.634215000000 1.047627000000 2.721345000000 C -5.183116000000 0.342197000000 0.477118000000 C -5.593355000000 0.783500000000 1.740633000000 H -4.961945000000 1.381871000000 3.709801000000 H -5.939839000000 0.130408000000 -0.282080000000 H -6.655648000000 0.915866000000 1.958751000000 C 0.228641000000 -3.685947000000 -2.695433000000 H -0.214090000000 -2.676227000000 -2.780823000000 C -0.706449000000 -4.615851000000 -3.490576000000 H -0.845256000000 -4.225853000000 -4.511009000000 H -0.291565000000 -5.631199000000 -3.585718000000 H -1.695273000000 -4.695578000000 -3.015502000000 C 1.624985000000 -3.647020000000 -3.354006000000 H 2.295254000000 -2.942611000000 -2.839978000000 H 2.090446000000 -4.644408000000 -3.308439000000 H 1.557371000000 -3.349827000000 -4.412863000000 C 0.762016000000 -2.402331000000 2.293885000000 H 0.875846000000 -1.394802000000 1.842605000000 C 2.028133000000 -2.665543000000 3.130008000000 H 2.929849000000 -2.669610000000 2.501342000000 H 2.153315000000 -1.888466000000 3.899630000000 H 1.967903000000 -3.638112000000 3.643810000000 C -0.486691000000 -2.367350000000 3.193526000000 H -0.653918000000 -3.348388000000 3.665969000000 H -0.367319000000 -1.622899000000 3.996193000000 H -1.384165000000 -2.104537000000 2.616053000000 C -3.409089000000 -0.331488000000 -1.206283000000 H -2.390390000000 0.057997000000 -1.378011000000 C -4.308744000000 0.150174000000 -2.356663000000 H -3.872429000000 -0.146756000000 -3.323007000000 H -5.316086000000 -0.293515000000 -2.307281000000 H -4.418458000000 1.245005000000 -2.354995000000 C -3.314428000000 -1.873047000000 -1.202924000000 H -2.963796000000 -2.242568000000 -2.180047000000 H -2.613768000000 -2.228605000000 -0.434466000000 H -4.301957000000 -2.320545000000 -1.004848000000 C -2.268009000000 1.143520000000 3.594658000000 H -1.284433000000 0.825327000000 3.213780000000 C -2.588394000000 0.323243000000 4.860282000000 H -3.536226000000 0.645550000000 5.320264000000 H -2.671398000000 -0.749409000000 4.634085000000 H -1.795098000000 0.454798000000 5.613479000000 C -2.186374000000 2.643886000000 3.940661000000 H -1.865652000000 3.238137000000 3.073603000000 H -3.165862000000 3.027224000000 4.269275000000 H -1.469526000000 2.815664000000 4.759199000000 #Complex 1 FeIII_NH Doublet Fe -0.026514000000 0.131772000000 -0.478673000000 N 1.405831000000 0.216109000000 -1.344813000000 N -1.796145000000 -0.097402000000 -0.982214000000 C 0.057431000000 -0.042994000000 1.472482000000 C 2.503888000000 -0.258067000000 -2.025309000000 C -2.714052000000 0.347546000000 -1.936420000000 N -0.843960000000 -0.664185000000 2.339235000000 N 1.061507000000 0.382161000000 2.342234000000 C 3.431505000000 0.688685000000 -2.587964000000 C 2.743607000000 -1.662290000000 -2.223657000000 C -3.757658000000 -0.533153000000 -2.399312000000 C -2.673518000000 1.688314000000 -2.437528000000 C -0.407415000000 -0.615326000000 3.664148000000 C -2.137148000000 -1.249832000000 2.048877000000 C 0.779347000000 0.037339000000 3.665142000000 C 2.232923000000 1.196061000000 2.075429000000 C 4.572016000000 0.219436000000 -3.248557000000 C 3.181628000000 2.189529000000 -2.512974000000 C 3.894909000000 -2.067976000000 -2.907654000000 C 1.737948000000 -2.715166000000 -1.779465000000 C -4.686462000000 -0.062979000000 -3.332870000000 C -3.826356000000 -1.989511000000 -1.943069000000 C -3.630316000000 2.095883000000 -3.376916000000 C -1.616359000000 2.694119000000 -2.004829000000 H -0.989827000000 -1.040275000000 4.472783000000 C -2.225735000000 -2.650519000000 1.872867000000 C -3.283868000000 -0.423613000000 2.122750000000 H 1.443328000000 0.307089000000 4.477246000000 C 2.082603000000 2.602539000000 2.040694000000 C 3.502285000000 0.573634000000 2.065578000000 H 5.280720000000 0.941722000000 -3.662445000000 C 4.818158000000 -1.145964000000 -3.406559000000 H 2.251446000000 2.327778000000 -1.941705000000 C 4.314313000000 2.933456000000 -1.781339000000 C 2.974938000000 2.780759000000 -3.923185000000 H 4.074709000000 -3.135473000000 -3.059973000000 H 0.982353000000 -2.197896000000 -1.161354000000 C 1.021814000000 -3.312667000000 -3.008955000000 C 2.375397000000 -3.829734000000 -0.931108000000 H -5.472893000000 -0.732493000000 -3.685768000000 C -4.631289000000 1.240261000000 -3.834185000000 H -3.529512000000 -2.040108000000 -0.879616000000 C -5.234788000000 -2.604636000000 -2.003717000000 C -2.832683000000 -2.853399000000 -2.748655000000 H -3.587431000000 3.117738000000 -3.761949000000 H -1.063078000000 2.252291000000 -1.153766000000 C -0.598670000000 2.933556000000 -3.135467000000 C -2.229050000000 4.028241000000 -1.536717000000 C -3.508702000000 -3.211736000000 1.755470000000 C -0.998503000000 -3.557160000000 1.873379000000 C -4.538769000000 -1.038813000000 1.993006000000 C -3.200185000000 1.073741000000 2.397553000000 C 3.248537000000 3.381400000000 1.988534000000 C 0.721149000000 3.283205000000 2.133683000000 C 4.634221000000 1.403996000000 2.018247000000 C 3.684524000000 -0.939112000000 2.154162000000 H 5.714592000000 -1.489538000000 -3.927911000000 H 4.462342000000 2.539099000000 -0.766521000000 H 4.077604000000 4.006363000000 -1.699026000000 H 5.269060000000 2.845441000000 -2.324807000000 H 3.890022000000 2.689064000000 -4.530242000000 H 2.721968000000 3.851082000000 -3.859200000000 H 2.162140000000 2.269855000000 -4.459370000000 H 0.536344000000 -2.528457000000 -3.608562000000 H 0.251056000000 -4.035771000000 -2.698958000000 H 1.736297000000 -3.840428000000 -3.661140000000 H 3.150583000000 -4.376349000000 -1.491030000000 H 1.612266000000 -4.562713000000 -0.629487000000 H 2.840753000000 -3.425514000000 -0.020867000000 H -5.363349000000 1.582756000000 -4.568827000000 H -5.974117000000 -1.982928000000 -1.477254000000 H -5.225313000000 -3.598651000000 -1.531101000000 H -5.578804000000 -2.742771000000 -3.040592000000 H -3.117585000000 -2.866518000000 -3.812657000000 H -2.829273000000 -3.892978000000 -2.383679000000 H -1.808934000000 -2.460202000000 -2.679298000000 H -0.108433000000 1.994663000000 -3.428649000000 H 0.183878000000 3.637168000000 -2.810770000000 H -1.090981000000 3.359392000000 -4.024730000000 H -2.754019000000 4.545760000000 -2.355089000000 H -1.438581000000 4.704360000000 -1.177076000000 H -2.948813000000 3.876772000000 -0.718818000000 H -3.610863000000 -4.290570000000 1.624555000000 C -4.653709000000 -2.418079000000 1.818080000000 H -0.112600000000 -2.923481000000 1.712709000000 C -1.038134000000 -4.598778000000 0.740936000000 C -0.838952000000 -4.260329000000 3.239504000000 H -5.441367000000 -0.426933000000 2.045024000000 H -2.157253000000 1.385082000000 2.237355000000 C -3.567329000000 1.377288000000 3.866890000000 C -4.079333000000 1.898210000000 1.440229000000 H 3.164018000000 4.469416000000 1.964334000000 C 4.513033000000 2.792284000000 1.988987000000 H -0.043372000000 2.536714000000 1.869607000000 C 0.575774000000 4.450207000000 1.141721000000 C 0.448237000000 3.762115000000 3.576328000000 H 5.628031000000 0.952453000000 2.012854000000 H 2.709810000000 -1.406339000000 1.943561000000 C 4.122313000000 -1.364717000000 3.573160000000 C 4.691802000000 -1.464933000000 1.114300000000 H -5.640962000000 -2.876817000000 1.730158000000 H -0.108661000000 -5.187019000000 0.740692000000 H -1.142346000000 -4.120398000000 -0.243546000000 H -1.870605000000 -5.307961000000 0.866076000000 H -0.757818000000 -3.537603000000 4.064251000000 H 0.068132000000 -4.884299000000 3.244525000000 H -1.702021000000 -4.913173000000 3.444998000000 H -4.608191000000 1.084820000000 4.077606000000 H -3.470582000000 2.455106000000 4.069551000000 H -2.915581000000 0.839221000000 4.570944000000 H -3.844469000000 1.675306000000 0.390141000000 H -3.912418000000 2.972420000000 1.612459000000 H -5.151235000000 1.705325000000 1.602040000000 H 5.407582000000 3.418476000000 1.960068000000 H -0.452118000000 4.841095000000 1.172590000000 H 0.789454000000 4.127254000000 0.112722000000 H 1.250389000000 5.285082000000 1.386792000000 H 0.492812000000 2.931649000000 4.296257000000 H -0.550918000000 4.219664000000 3.645884000000 H 1.189557000000 4.517154000000 3.882935000000 H 5.098246000000 -0.922033000000 3.827786000000 H 4.222353000000 -2.459858000000 3.629387000000 H 3.399962000000 -1.051511000000 4.340622000000 H 4.406848000000 -1.178192000000 0.092443000000 H 4.740535000000 -2.563532000000 1.161380000000 H 5.707939000000 -1.088004000000 1.307562000000 H -2.116324000000 -0.998068000000 -0.602306000000 #Complex 2 FeIV Triplet Fe 0.011040000000 -0.118881000000 0.157737000000 N 0.039306000000 -1.397452000000 -0.944727000000 N -1.227650000000 0.148905000000 1.270692000000 C 1.371436000000 1.393217000000 -0.053047000000 C 0.162099000000 -2.832317000000 -0.985411000000 C -2.617682000000 0.095259000000 1.587516000000 N 1.335325000000 2.488227000000 -0.888476000000 N 2.510201000000 1.592816000000 0.697904000000 C 0.890304000000 -3.358692000000 0.311267000000 C 1.033169000000 -3.171511000000 -2.260143000000 C -1.213027000000 -3.526253000000 -1.188266000000 C -2.889467000000 1.258887000000 2.630104000000 C -2.877361000000 -1.288219000000 2.322415000000 C -3.604037000000 0.277359000000 0.395769000000 C 2.416121000000 3.333814000000 -0.656890000000 C 0.381110000000 2.778790000000 -1.949683000000 C 3.149626000000 2.774926000000 0.341641000000 C 3.090229000000 0.688177000000 1.681406000000 F 1.971664000000 -2.591759000000 0.616615000000 F 1.355102000000 -4.642066000000 0.214847000000 F 0.055554000000 -3.318681000000 1.375383000000 F 0.419879000000 -2.714156000000 -3.378530000000 F 1.225322000000 -4.506360000000 -2.433029000000 F 2.265120000000 -2.594859000000 -2.209208000000 C -1.428547000000 -4.881122000000 -0.885791000000 C -2.256307000000 -2.780609000000 -1.755576000000 F -2.294978000000 1.029841000000 3.828714000000 F -4.212679000000 1.451132000000 2.876971000000 F -2.400975000000 2.431858000000 2.154314000000 F -2.974518000000 -2.292204000000 1.422596000000 F -4.036532000000 -1.288805000000 3.055015000000 F -1.883426000000 -1.603601000000 3.182382000000 C -4.962000000000 -0.080617000000 0.479548000000 C -3.133168000000 0.849337000000 -0.792493000000 C 0.585811000000 2.183316000000 -3.217860000000 C -0.621435000000 3.748679000000 -1.714855000000 C 2.626978000000 0.733932000000 3.017715000000 C 4.176425000000 -0.122548000000 1.275400000000 C -2.673411000000 -5.468751000000 -1.135402000000 C -3.496108000000 -3.373586000000 -2.010141000000 C -5.815165000000 0.113692000000 -0.610972000000 C -3.988937000000 1.049491000000 -1.881273000000 C -0.290588000000 2.551362000000 -4.250366000000 C 1.747172000000 1.234324000000 -3.503453000000 C -1.459684000000 4.081838000000 -2.791970000000 C -0.793945000000 4.467420000000 -0.378336000000 C 3.248319000000 -0.123019000000 3.939538000000 C 1.554630000000 1.718323000000 3.480011000000 C 4.762257000000 -0.949229000000 2.247512000000 C 4.765177000000 -0.091729000000 -0.133608000000 C -3.711304000000 -4.719634000000 -1.698570000000 C -5.333905000000 0.679210000000 -1.796749000000 C -1.301357000000 3.490184000000 -4.043611000000 C 1.420538000000 0.183522000000 -4.577388000000 C 3.006823000000 2.028492000000 -3.920496000000 C -0.077175000000 5.837250000000 -0.390888000000 C -2.273070000000 4.672866000000 -0.000100000000 C 4.299900000000 -0.958300000000 3.561494000000 C 0.769544000000 1.229019000000 4.707523000000 C 2.182822000000 3.098274000000 3.785033000000 C 6.055554000000 0.758855000000 -0.163012000000 C 5.058272000000 -1.496623000000 -0.692767000000 H -2.080396000000 1.129189000000 -0.867973000000 H 2.566169000000 4.240718000000 -1.229186000000 H 4.060901000000 3.102973000000 0.826197000000 H 4.177450000000 -2.147094000000 -0.635601000000 H 0.485607000000 -0.347471000000 -4.356066000000 H 2.228274000000 -0.560902000000 -4.623238000000 H -2.089516000000 -1.729078000000 -1.987552000000 H -0.059174000000 1.920308000000 4.913165000000 H -5.369187000000 -0.512771000000 1.392307000000 H -2.845253000000 3.738155000000 -0.063032000000 H -2.826510000000 -6.521541000000 -0.888688000000 H -4.297160000000 -2.775064000000 -2.448706000000 H -6.863977000000 -0.179463000000 -0.528091000000 H -3.595324000000 1.497300000000 -2.796051000000 H -0.170708000000 2.102033000000 -5.236791000000 H 1.974161000000 0.691560000000 -2.572781000000 H -2.249013000000 4.820132000000 -2.643612000000 H -0.331450000000 3.844844000000 0.403411000000 H 2.906941000000 -0.130732000000 4.974827000000 H 0.833648000000 1.843522000000 2.656844000000 H 5.594981000000 -1.595840000000 1.965658000000 H 4.030372000000 0.382783000000 -0.802060000000 H -4.680919000000 -5.183033000000 -1.893326000000 H -6.003346000000 0.830569000000 -2.646397000000 H -1.967215000000 3.764207000000 -4.865081000000 H 1.337937000000 0.635735000000 -5.578173000000 H 2.816493000000 2.591147000000 -4.848151000000 H 3.844417000000 1.338900000000 -4.107200000000 H 3.324392000000 2.743505000000 -3.148482000000 H 0.999499000000 5.747299000000 -0.590790000000 H -0.198634000000 6.336775000000 0.582588000000 H -0.510470000000 6.490569000000 -1.164482000000 H -2.755607000000 5.418554000000 -0.650630000000 H -2.343790000000 5.047524000000 1.031366000000 H 4.764577000000 -1.616140000000 4.299305000000 H 0.342664000000 0.229416000000 4.547859000000 H 1.400474000000 1.200612000000 5.609753000000 H 2.918309000000 3.014853000000 4.600841000000 H 1.402143000000 3.806964000000 4.101721000000 H 2.692094000000 3.528042000000 2.910958000000 H 5.886329000000 1.787481000000 0.186304000000 H 6.455604000000 0.809485000000 -1.187408000000 H 6.827551000000 0.309580000000 0.481160000000 H 5.883397000000 -1.983497000000 -0.150604000000 H 5.362507000000 -1.420669000000 -1.747578000000 H -0.634858000000 -5.493879000000 -0.460827000000 #Complex 2 FeIV Singlet Fe -0.065328000000 -0.249580000000 0.054934000000 N 0.620338000000 -1.735019000000 0.090650000000 N -1.620066000000 0.232164000000 0.249057000000 C 1.189107000000 1.231274000000 -0.082637000000 C 0.745343000000 -3.156962000000 0.175108000000 C -2.948921000000 0.246432000000 0.783182000000 N 1.036009000000 2.380825000000 -0.841700000000 N 2.393593000000 1.433802000000 0.574009000000 C 0.723761000000 -3.554260000000 1.706206000000 C 2.136419000000 -3.584495000000 -0.441941000000 C -0.357047000000 -3.886523000000 -0.638846000000 C -2.840212000000 0.618125000000 2.312662000000 C -3.569912000000 -1.206154000000 0.644163000000 C -3.887745000000 1.201716000000 0.001590000000 C 2.100417000000 3.259177000000 -0.642737000000 C 0.016737000000 2.719262000000 -1.818532000000 C 2.943441000000 2.669280000000 0.238160000000 C 3.143215000000 0.534975000000 1.436184000000 F 1.516274000000 -2.743037000000 2.441104000000 F 1.159418000000 -4.832320000000 1.929977000000 F -0.528990000000 -3.461324000000 2.207133000000 F 2.275367000000 -3.057766000000 -1.685608000000 F 2.254191000000 -4.931792000000 -0.562937000000 F 3.184254000000 -3.155485000000 0.304629000000 C -0.852993000000 -5.150900000000 -0.280045000000 C -0.820698000000 -3.282049000000 -1.816355000000 F -1.911848000000 -0.127492000000 2.948253000000 F -4.008005000000 0.449209000000 3.001522000000 F -2.479169000000 1.922147000000 2.447889000000 F -3.537974000000 -1.601022000000 -0.650430000000 F -4.871295000000 -1.234696000000 1.042402000000 F -2.906585000000 -2.129440000000 1.374640000000 C -4.997328000000 1.836959000000 0.585570000000 C -3.660418000000 1.355382000000 -1.373911000000 C 0.003123000000 2.036125000000 -3.059305000000 C -0.797824000000 3.847717000000 -1.565069000000 C 2.731052000000 0.359281000000 2.778484000000 C 4.351627000000 -0.003848000000 0.932774000000 C -1.805099000000 -5.786651000000 -1.083555000000 C -1.765418000000 -3.925285000000 -2.620679000000 C -5.857232000000 2.612887000000 -0.198352000000 C -4.533698000000 2.116621000000 -2.155821000000 C -0.875822000000 2.508216000000 -4.045566000000 C 0.961249000000 0.890553000000 -3.373271000000 C -1.641716000000 4.283912000000 -2.599463000000 C -0.786376000000 4.617776000000 -0.245240000000 C 3.543295000000 -0.434410000000 3.600930000000 C 1.496838000000 1.058788000000 3.342084000000 C 5.122352000000 -0.787714000000 1.807317000000 C 4.889692000000 0.281648000000 -0.470800000000 C -2.264305000000 -5.179324000000 -2.256312000000 C -5.634753000000 2.749982000000 -1.572047000000 C -1.680512000000 3.627934000000 -3.827226000000 C 0.352095000000 -0.174847000000 -4.300422000000 C 2.275230000000 1.438712000000 -3.972956000000 C -0.186732000000 6.029838000000 -0.421504000000 C -2.194900000000 4.720076000000 0.371957000000 C 4.723459000000 -1.007117000000 3.123204000000 C 0.877099000000 0.333394000000 4.547125000000 C 1.828172000000 2.519644000000 3.724185000000 C 6.133439000000 1.196154000000 -0.396466000000 C 5.229544000000 -0.994546000000 -1.263039000000 H -2.792245000000 0.874505000000 -1.825376000000 H 2.157885000000 4.209110000000 -1.158801000000 H 3.883758000000 3.004331000000 0.657465000000 H 4.351031000000 -1.637849000000 -1.388162000000 H -0.618869000000 -0.529671000000 -3.924541000000 H 1.029281000000 -1.039183000000 -4.366426000000 H -0.444947000000 -2.296744000000 -2.091499000000 H -0.070362000000 0.818968000000 4.820706000000 H -5.213305000000 1.728272000000 1.646646000000 H -2.653366000000 3.730662000000 0.495295000000 H -2.185429000000 -6.766084000000 -0.786181000000 H -2.116253000000 -3.437975000000 -3.532673000000 H -6.712664000000 3.102265000000 0.272005000000 H -4.344073000000 2.218023000000 -3.225685000000 H -0.911078000000 2.004214000000 -5.012634000000 H 1.201100000000 0.386651000000 -2.423682000000 H -2.280331000000 5.153825000000 -2.433614000000 H -0.155289000000 4.066686000000 0.467763000000 H 3.250208000000 -0.603248000000 4.637497000000 H 0.736191000000 1.075232000000 2.544130000000 H 6.055371000000 -1.226295000000 1.447383000000 H 4.113318000000 0.816160000000 -1.037559000000 H -3.006340000000 -5.680768000000 -2.881188000000 H -6.316083000000 3.346287000000 -2.182783000000 H -2.341771000000 3.987221000000 -4.619004000000 H 0.204954000000 0.201604000000 -5.324805000000 H 2.082580000000 1.943508000000 -4.933158000000 H 2.984024000000 0.616491000000 -4.156175000000 H 2.760104000000 2.162933000000 -3.301634000000 H 0.833146000000 6.004096000000 -0.832794000000 H -0.147642000000 6.550169000000 0.547831000000 H -0.804396000000 6.634855000000 -1.103469000000 H -2.864115000000 5.331195000000 -0.252970000000 H -2.136580000000 5.198841000000 1.361489000000 H 5.337109000000 -1.622430000000 3.785019000000 H 0.664530000000 -0.721083000000 4.322696000000 H 1.531731000000 0.375869000000 5.432031000000 H 2.587646000000 2.546765000000 4.521959000000 H 0.925542000000 3.028590000000 4.096155000000 H 2.212462000000 3.095695000000 2.870123000000 H 5.933899000000 2.128700000000 0.151848000000 H 6.472946000000 1.462204000000 -1.409435000000 H 6.963738000000 0.684031000000 0.114240000000 H 6.016507000000 -1.583468000000 -0.767581000000 H 5.601796000000 -0.721947000000 -2.262712000000 H -0.504177000000 -5.658572000000 0.617629000000 #Complex 2 FeIV_NH Triplet Fe -0.019501000000 -0.080681000000 0.110115000000 N -0.100310000000 -1.434280000000 -1.076448000000 N -1.174581000000 0.118961000000 1.277902000000 C 1.308099000000 1.409075000000 -0.031900000000 C 0.108338000000 -2.883152000000 -1.063344000000 C -2.565765000000 0.210220000000 1.615190000000 N 1.279618000000 2.518095000000 -0.849747000000 N 2.440701000000 1.571462000000 0.733270000000 C 0.768953000000 -3.275732000000 0.301947000000 C 1.093167000000 -3.172046000000 -2.271423000000 C -1.198221000000 -3.691808000000 -1.274302000000 C -2.762809000000 1.505758000000 2.518405000000 C -2.868239000000 -1.070500000000 2.510899000000 C -3.509667000000 0.318332000000 0.393728000000 C 2.367070000000 3.338082000000 -0.593623000000 C 0.338355000000 2.824667000000 -1.922768000000 C 3.087862000000 2.750197000000 0.402586000000 C 3.008509000000 0.637848000000 1.703570000000 F 1.862911000000 -2.509898000000 0.569712000000 F 1.167825000000 -4.565782000000 0.334600000000 F -0.110024000000 -3.088619000000 1.313513000000 F 0.447256000000 -2.886302000000 -3.433873000000 F 1.511201000000 -4.453695000000 -2.338338000000 F 2.197442000000 -2.388202000000 -2.218559000000 C -1.176708000000 -5.096019000000 -1.372005000000 C -2.426388000000 -3.024097000000 -1.386849000000 F -2.239407000000 1.358428000000 3.754768000000 F -4.070710000000 1.808381000000 2.656483000000 F -2.148083000000 2.563043000000 1.935276000000 F -2.971418000000 -2.171632000000 1.734981000000 F -4.028167000000 -0.934086000000 3.205587000000 F -1.883750000000 -1.291294000000 3.406130000000 C -4.783268000000 -0.274756000000 0.367736000000 C -3.096899000000 1.088501000000 -0.705161000000 C 0.522669000000 2.187890000000 -3.176027000000 C -0.621340000000 3.845242000000 -1.714430000000 C 2.571408000000 0.699141000000 3.048063000000 C 4.068065000000 -0.197552000000 1.273790000000 C -2.361550000000 -5.805810000000 -1.584118000000 C -3.608158000000 -3.739798000000 -1.604354000000 C -5.608200000000 -0.118095000000 -0.750818000000 C -3.923979000000 1.239609000000 -1.822432000000 C -0.355446000000 2.546201000000 -4.210800000000 C 1.682746000000 1.235582000000 -3.461291000000 C -1.459139000000 4.164593000000 -2.796535000000 C -0.740142000000 4.646245000000 -0.418632000000 C 3.175546000000 -0.187008000000 3.953675000000 C 1.566948000000 1.737186000000 3.543969000000 C 4.635564000000 -1.051518000000 2.232631000000 C 4.657364000000 -0.156942000000 -0.135255000000 C -3.580916000000 -5.132427000000 -1.706121000000 C -5.182406000000 0.632130000000 -1.851015000000 C -1.337112000000 3.519451000000 -4.025507000000 C 1.358866000000 0.181921000000 -4.534010000000 C 2.936214000000 2.035547000000 -3.888623000000 C 0.028546000000 5.984005000000 -0.531057000000 C -2.201753000000 4.943890000000 -0.028864000000 C 4.188786000000 -1.057166000000 3.552321000000 C 0.754624000000 1.263405000000 4.760492000000 C 2.290549000000 3.059535000000 3.892355000000 C 5.923811000000 0.730544000000 -0.165433000000 C 5.003861000000 -1.552555000000 -0.688056000000 H -2.131561000000 1.598459000000 -0.689329000000 H 2.538813000000 4.250555000000 -1.150699000000 H 4.000507000000 3.060114000000 0.896273000000 H 4.160142000000 -2.248166000000 -0.606638000000 H 0.416983000000 -0.346196000000 -4.329641000000 H 2.164096000000 -0.564643000000 -4.574632000000 H -2.483591000000 -1.940343000000 -1.284756000000 H -0.022321000000 2.003423000000 4.995883000000 H -5.154596000000 -0.855575000000 1.209761000000 H -2.829297000000 4.043407000000 -0.044913000000 H -2.324657000000 -6.894391000000 -1.655250000000 H -4.552432000000 -3.199078000000 -1.687282000000 H -6.594112000000 -0.586557000000 -0.753520000000 H -3.580399000000 1.843539000000 -2.663840000000 H -0.252319000000 2.070063000000 -5.186185000000 H 1.925764000000 0.696952000000 -2.531496000000 H -2.214990000000 4.940950000000 -2.671568000000 H -0.286047000000 4.056678000000 0.393556000000 H 2.856216000000 -0.184972000000 4.995826000000 H 0.856686000000 1.944475000000 2.727468000000 H 5.446065000000 -1.719289000000 1.937461000000 H 3.910806000000 0.291681000000 -0.810191000000 H -4.503350000000 -5.691062000000 -1.875093000000 H -5.830647000000 0.748499000000 -2.721449000000 H -2.001026000000 3.787037000000 -4.850261000000 H 1.284290000000 0.631962000000 -5.535568000000 H 2.736106000000 2.593543000000 -4.816268000000 H 3.775696000000 1.349851000000 -4.078218000000 H 3.255290000000 2.755473000000 -3.122078000000 H 1.095751000000 5.845733000000 -0.751480000000 H -0.050339000000 6.544021000000 0.412862000000 H -0.400347000000 6.605843000000 -1.331757000000 H -2.653164000000 5.687872000000 -0.702274000000 H -2.235577000000 5.364771000000 0.986292000000 H 4.642440000000 -1.735050000000 4.278289000000 H 0.262383000000 0.298561000000 4.576749000000 H 1.386569000000 1.165504000000 5.656131000000 H 3.019620000000 2.896676000000 4.701009000000 H 1.562108000000 3.809274000000 4.236565000000 H 2.828517000000 3.483743000000 3.032879000000 H 5.728935000000 1.757802000000 0.172616000000 H 6.327505000000 0.781363000000 -1.187974000000 H 6.703059000000 0.307078000000 0.486627000000 H 5.864194000000 -1.992103000000 -0.161422000000 H 5.282591000000 -1.471751000000 -1.749074000000 H -0.244286000000 -5.649644000000 -1.284405000000 H -0.593143000000 -1.177765000000 -1.943696000000 #Complex 2 FeIV_NH Singlet Fe -0.055426000000 -0.175328000000 -0.186769000000 N 0.516361000000 -1.659426000000 0.024519000000 N -1.780463000000 0.233943000000 -0.190833000000 C 1.297352000000 1.243310000000 -0.138046000000 C 0.658425000000 -3.091197000000 0.085749000000 C -2.990405000000 0.151300000000 0.633137000000 N 1.188691000000 2.354386000000 -0.947323000000 N 2.442084000000 1.456139000000 0.594269000000 C 0.626259000000 -3.481406000000 1.622870000000 C 2.076194000000 -3.476683000000 -0.514188000000 C -0.427808000000 -3.797689000000 -0.754287000000 C -2.555509000000 0.321148000000 2.127448000000 C -3.655748000000 -1.278648000000 0.440109000000 C -4.037187000000 1.204004000000 0.184424000000 C 2.229926000000 3.239317000000 -0.709418000000 C 0.154420000000 2.613816000000 -1.935246000000 C 3.009466000000 2.678611000000 0.254108000000 C 3.131072000000 0.563441000000 1.518880000000 F 1.398719000000 -2.647823000000 2.350283000000 F 1.083780000000 -4.743348000000 1.819110000000 F -0.628106000000 -3.408238000000 2.109966000000 F 2.240864000000 -2.871758000000 -1.717501000000 F 2.181010000000 -4.807750000000 -0.702044000000 F 3.090176000000 -3.085969000000 0.288948000000 C -1.028032000000 -5.001453000000 -0.351314000000 C -0.766601000000 -3.241262000000 -1.998351000000 F -1.530608000000 -0.499261000000 2.447305000000 F -3.566857000000 0.047900000000 2.988617000000 F -2.138528000000 1.593237000000 2.358139000000 F -3.786285000000 -1.540703000000 -0.887840000000 F -4.887458000000 -1.328179000000 0.992953000000 F -2.918270000000 -2.272095000000 0.978620000000 C -4.793206000000 1.960335000000 1.097373000000 C -4.292982000000 1.361759000000 -1.190020000000 C 0.191116000000 1.898407000000 -3.159579000000 C -0.775937000000 3.647650000000 -1.673661000000 C 2.644468000000 0.436536000000 2.841223000000 C 4.344799000000 -0.020615000000 1.082659000000 C -1.958615000000 -5.628344000000 -1.185348000000 C -1.696468000000 -3.874066000000 -2.826324000000 C -5.767356000000 2.853806000000 0.642018000000 C -5.268695000000 2.254773000000 -1.640218000000 C -0.802528000000 2.201589000000 -4.103845000000 C 1.313078000000 0.922608000000 -3.510949000000 C -1.734151000000 3.909561000000 -2.665616000000 C -0.744934000000 4.508663000000 -0.413001000000 C 3.381544000000 -0.376130000000 3.714583000000 C 1.429354000000 1.214159000000 3.341936000000 C 5.034076000000 -0.822031000000 2.007556000000 C 4.979825000000 0.247054000000 -0.283505000000 C -2.297818000000 -5.069359000000 -2.421147000000 C -6.009247000000 3.007717000000 -0.725484000000 C -1.755603000000 3.191595000000 -3.860640000000 C 0.859782000000 -0.228729000000 -4.424630000000 C 2.490393000000 1.685910000000 -4.160512000000 C -0.215873000000 5.923650000000 -0.739860000000 C -2.117910000000 4.606629000000 0.276216000000 C 4.556746000000 -1.006781000000 3.302749000000 C 0.722306000000 0.547648000000 4.533509000000 C 1.832223000000 2.659073000000 3.718894000000 C 6.213137000000 1.166210000000 -0.124018000000 C 5.384228000000 -1.033721000000 -1.037121000000 H -3.762681000000 0.771890000000 -1.940000000000 H 2.320834000000 4.175566000000 -1.246438000000 H 3.918249000000 3.030634000000 0.726224000000 H 4.523022000000 -1.685591000000 -1.223782000000 H -0.037550000000 -0.732068000000 -4.035398000000 H 1.662421000000 -0.975488000000 -4.506924000000 H -0.296737000000 -2.312820000000 -2.324516000000 H -0.215009000000 1.079749000000 4.750509000000 H -4.648130000000 1.863554000000 2.170798000000 H -2.525962000000 3.615101000000 0.510558000000 H -2.416314000000 -6.564730000000 -0.861492000000 H -1.948151000000 -3.431096000000 -3.791629000000 H -6.342678000000 3.427890000000 1.370471000000 H -5.451495000000 2.352370000000 -2.711615000000 H -0.813242000000 1.670275000000 -5.056245000000 H 1.681840000000 0.470493000000 -2.576852000000 H -2.471861000000 4.696024000000 -2.498120000000 H -0.051905000000 4.045855000000 0.305680000000 H 3.035264000000 -0.509950000000 4.739536000000 H 0.701934000000 1.270396000000 2.516202000000 H 5.969133000000 -1.297862000000 1.706369000000 H 4.247589000000 0.773833000000 -0.913952000000 H -3.024305000000 -5.566028000000 -3.066847000000 H -6.774066000000 3.703360000000 -1.075381000000 H -2.511701000000 3.414618000000 -4.616303000000 H 0.635841000000 0.119890000000 -5.444133000000 H 2.171114000000 2.157253000000 -5.102910000000 H 3.313743000000 0.992208000000 -4.387903000000 H 2.882983000000 2.475026000000 -3.503010000000 H 0.774328000000 5.901601000000 -1.218308000000 H -0.136097000000 6.520510000000 0.181052000000 H -0.901776000000 6.446793000000 -1.423709000000 H -2.849646000000 5.138315000000 -0.350234000000 H -2.021625000000 5.168986000000 1.216970000000 H 5.110671000000 -1.634965000000 4.003442000000 H 0.477920000000 -0.504273000000 4.332327000000 H 1.336388000000 0.591755000000 5.446075000000 H 2.566274000000 2.650870000000 4.539486000000 H 0.949640000000 3.222669000000 4.057686000000 H 2.276105000000 3.204158000000 2.873567000000 H 5.975325000000 2.100851000000 0.404819000000 H 6.623822000000 1.427307000000 -1.111088000000 H 7.004369000000 0.657503000000 0.447519000000 H 6.137057000000 -1.612772000000 -0.481810000000 H 5.828031000000 -0.765505000000 -2.007777000000 H -0.778050000000 -5.472313000000 0.597522000000 H -2.065290000000 0.367441000000 -1.175500000000 #Complex 2 FeIII Quartet Fe -0.132327000000 -0.160671000000 0.139293000000 N 0.303275000000 -1.492899000000 -0.957226000000 N -1.691694000000 0.027052000000 0.882226000000 C 1.319202000000 1.178397000000 -0.128993000000 C 0.695391000000 -2.843588000000 -0.979788000000 C -2.977495000000 0.086124000000 1.436146000000 N 1.320510000000 2.170320000000 -1.099801000000 N 2.536020000000 1.392718000000 0.523774000000 C 1.127114000000 -3.353193000000 0.452223000000 C 1.922270000000 -2.986616000000 -1.981130000000 C -0.427622000000 -3.807380000000 -1.513008000000 C -2.893904000000 0.745605000000 2.871697000000 C -3.520163000000 -1.393466000000 1.595742000000 C -4.040270000000 0.867634000000 0.573194000000 C 2.477039000000 2.949850000000 -1.050276000000 C 0.229237000000 2.558437000000 -1.975973000000 C 3.233175000000 2.466568000000 -0.034613000000 C 3.063370000000 0.715259000000 1.695451000000 F 2.085380000000 -2.555612000000 1.008030000000 F 1.645772000000 -4.632333000000 0.499329000000 F 0.066267000000 -3.353376000000 1.295514000000 F 1.502265000000 -2.821990000000 -3.268149000000 F 2.581589000000 -4.197778000000 -1.956416000000 F 2.878166000000 -2.043718000000 -1.763153000000 C -0.251820000000 -5.192201000000 -1.682217000000 C -1.657789000000 -3.235799000000 -1.857817000000 F -2.037550000000 0.080747000000 3.690459000000 F -4.079699000000 0.828782000000 3.570960000000 F -2.439923000000 2.027623000000 2.764367000000 F -3.723464000000 -1.951289000000 0.374561000000 F -4.726763000000 -1.472756000000 2.258611000000 F -2.670215000000 -2.200457000000 2.274108000000 C -5.364000000000 1.114852000000 0.981852000000 C -3.639952000000 1.297732000000 -0.697322000000 C 0.065883000000 1.916918000000 -3.228117000000 C -0.534149000000 3.690088000000 -1.602354000000 C 2.497234000000 1.002844000000 2.964609000000 C 4.212125000000 -0.102643000000 1.558689000000 C -1.293764000000 -5.982869000000 -2.182565000000 C -2.698534000000 -4.025549000000 -2.358328000000 C -6.256901000000 1.781521000000 0.134090000000 C -4.533394000000 1.958712000000 -1.547214000000 C -0.912676000000 2.433488000000 -4.092133000000 C 0.924700000000 0.727517000000 -3.646684000000 C -1.490176000000 4.167173000000 -2.513735000000 C -0.352320000000 4.416341000000 -0.271786000000 C 3.063815000000 0.379383000000 4.086734000000 C 1.369590000000 2.017940000000 3.146587000000 C 4.745118000000 -0.681533000000 2.722836000000 C 4.921708000000 -0.350489000000 0.228487000000 C -2.521326000000 -5.403545000000 -2.523516000000 C -5.846894000000 2.206097000000 -1.134859000000 C -1.677041000000 3.550623000000 -3.748426000000 C 0.255152000000 -0.151911000000 -4.715111000000 C 2.310282000000 1.188783000000 -4.151928000000 C 0.289243000000 5.805157000000 -0.478778000000 C -1.678318000000 4.547696000000 0.501033000000 C 4.173770000000 -0.457823000000 3.972052000000 C 0.583730000000 1.834761000000 4.454251000000 C 1.926038000000 3.459785000000 3.087321000000 C 6.178479000000 0.540836000000 0.096452000000 C 5.335754000000 -1.823570000000 0.039687000000 H -2.608141000000 1.090778000000 -0.993616000000 H 2.643681000000 3.774109000000 -1.733223000000 H 4.187569000000 2.795321000000 0.356717000000 H 4.496532000000 -2.505941000000 0.217163000000 H -0.743958000000 -0.484191000000 -4.397465000000 H 0.866205000000 -1.048662000000 -4.883313000000 H -1.768663000000 -2.160378000000 -1.710871000000 H -0.294942000000 2.494770000000 4.448363000000 H -5.714071000000 0.783117000000 1.957699000000 H -2.148401000000 3.568059000000 0.656750000000 H -1.141772000000 -7.058491000000 -2.304278000000 H -3.653819000000 -3.560637000000 -2.614148000000 H -7.281137000000 1.963929000000 0.469623000000 H -4.194947000000 2.283337000000 -2.533953000000 H -1.075017000000 1.955057000000 -5.058448000000 H 1.060186000000 0.095078000000 -2.751312000000 H -2.096206000000 5.035417000000 -2.245838000000 H 0.330102000000 3.819376000000 0.350350000000 H 2.634568000000 0.563245000000 5.071850000000 H 0.659814000000 1.885418000000 2.313933000000 H 5.621895000000 -1.326427000000 2.641378000000 H 4.224393000000 -0.090496000000 -0.581371000000 H -3.333524000000 -6.022998000000 -2.912371000000 H -6.547637000000 2.721645000000 -1.796609000000 H -2.425156000000 3.935454000000 -4.445961000000 H 0.159959000000 0.368753000000 -5.682397000000 H 2.207240000000 1.826166000000 -5.046088000000 H 2.920334000000 0.314220000000 -4.426604000000 H 2.863246000000 1.756354000000 -3.390213000000 H 1.259795000000 5.736158000000 -0.992354000000 H 0.451768000000 6.300198000000 0.491590000000 H -0.365730000000 6.453313000000 -1.082747000000 H -2.394797000000 5.192317000000 -0.031924000000 H -1.494929000000 5.001488000000 1.487434000000 H 4.595956000000 -0.931454000000 4.861614000000 H 0.224498000000 0.804516000000 4.575825000000 H 1.190938000000 2.102373000000 5.334451000000 H 2.644464000000 3.627039000000 3.906527000000 H 1.105969000000 4.185858000000 3.201923000000 H 2.436216000000 3.672955000000 2.137646000000 H 5.949715000000 1.612443000000 0.179063000000 H 6.662069000000 0.373235000000 -0.878838000000 H 6.908618000000 0.293628000000 0.883765000000 H 6.159336000000 -2.099411000000 0.717170000000 H 5.692586000000 -1.980084000000 -0.989235000000 H 0.695446000000 -5.665694000000 -1.426924000000 #Complex 2 FeIII Doublet Fe -0.077117000000 -0.272963000000 0.043492000000 N 0.833202000000 -1.658468000000 0.462821000000 N -1.741270000000 0.022328000000 0.067043000000 C 1.201781000000 1.178569000000 -0.116878000000 C 0.768701000000 -3.088623000000 0.363040000000 C -2.985484000000 0.140387000000 0.768792000000 N 1.031695000000 2.371042000000 -0.844290000000 N 2.417609000000 1.416543000000 0.547810000000 C 0.696351000000 -3.648347000000 1.841184000000 C 2.127942000000 -3.590531000000 -0.271917000000 C -0.359810000000 -3.696616000000 -0.526281000000 C -2.729994000000 0.648495000000 2.234391000000 C -3.672593000000 -1.280779000000 0.827480000000 C -3.990621000000 1.071920000000 0.019586000000 C 2.068524000000 3.279202000000 -0.604487000000 C 0.042073000000 2.679906000000 -1.849405000000 C 2.925773000000 2.685489000000 0.256591000000 C 3.196632000000 0.538589000000 1.394279000000 F 1.575415000000 -3.036517000000 2.670277000000 F 0.969329000000 -4.998799000000 1.947571000000 F -0.540258000000 -3.463443000000 2.368525000000 F 2.335271000000 -3.003557000000 -1.483145000000 F 2.153779000000 -4.941896000000 -0.495466000000 F 3.213648000000 -3.309970000000 0.496993000000 C -1.035460000000 -4.896500000000 -0.244307000000 C -0.678744000000 -3.015968000000 -1.711876000000 F -1.827399000000 -0.112587000000 2.893445000000 F -3.846329000000 0.678552000000 3.047696000000 F -2.249511000000 1.923609000000 2.212573000000 F -3.896020000000 -1.743231000000 -0.429277000000 F -4.897474000000 -1.263669000000 1.454313000000 F -2.927449000000 -2.204018000000 1.475937000000 C -5.162780000000 1.586949000000 0.602711000000 C -3.739398000000 1.339421000000 -1.333552000000 C 0.071097000000 1.990783000000 -3.089883000000 C -0.816752000000 3.785895000000 -1.634032000000 C 2.809303000000 0.346794000000 2.742358000000 C 4.417844000000 0.034911000000 0.886664000000 C -2.010703000000 -5.390441000000 -1.119296000000 C -1.642044000000 -3.516156000000 -2.592437000000 C -6.052093000000 2.358887000000 -0.153665000000 C -4.638035000000 2.096312000000 -2.091823000000 C -0.805356000000 2.419432000000 -4.097023000000 C 1.078451000000 0.879838000000 -3.369459000000 C -1.652265000000 4.186959000000 -2.689883000000 C -0.863364000000 4.565616000000 -0.320624000000 C 3.661626000000 -0.404357000000 3.563561000000 C 1.536786000000 0.975488000000 3.300777000000 C 5.235563000000 -0.704780000000 1.757498000000 C 4.900087000000 0.293639000000 -0.540683000000 C -2.315441000000 -4.706860000000 -2.300542000000 C -5.798176000000 2.612480000000 -1.505876000000 C -1.652030000000 3.514965000000 -3.909410000000 C 0.568084000000 -0.177080000000 -4.361740000000 C 2.415029000000 1.477821000000 -3.860945000000 C -0.282364000000 5.986947000000 -0.485627000000 C -2.292544000000 4.651913000000 0.250012000000 C 4.863931000000 -0.926813000000 3.081083000000 C 0.957219000000 0.217334000000 4.505016000000 C 1.773438000000 2.455357000000 3.677018000000 C 6.116358000000 1.245631000000 -0.549869000000 C 5.244973000000 -1.004000000000 -1.295637000000 H -2.821436000000 0.941523000000 -1.768591000000 H 2.104271000000 4.248235000000 -1.086310000000 H 3.849931000000 3.041784000000 0.695358000000 H 4.388715000000 -1.688098000000 -1.327096000000 H -0.411756000000 -0.573351000000 -4.057012000000 H 1.275775000000 -1.018704000000 -4.401859000000 H -0.181606000000 -2.064138000000 -1.912941000000 H -0.017831000000 0.647288000000 4.775585000000 H -5.399056000000 1.384120000000 1.645411000000 H -2.742639000000 3.656926000000 0.356155000000 H -2.530426000000 -6.319493000000 -0.872160000000 H -1.874086000000 -2.964795000000 -3.506927000000 H -6.954330000000 2.754024000000 0.319674000000 H -4.421206000000 2.288361000000 -3.144796000000 H -0.806076000000 1.901386000000 -5.057641000000 H 1.259499000000 0.361685000000 -2.412611000000 H -2.322260000000 5.037298000000 -2.544104000000 H -0.245999000000 4.026611000000 0.412968000000 H 3.381398000000 -0.583253000000 4.602487000000 H 0.783125000000 0.937826000000 2.495043000000 H 6.179042000000 -1.112588000000 1.386869000000 H 4.083674000000 0.784993000000 -1.089605000000 H -3.074818000000 -5.095422000000 -2.983553000000 H -6.500159000000 3.206132000000 -2.096764000000 H -2.313023000000 3.840636000000 -4.716427000000 H 0.474996000000 0.220655000000 -5.385483000000 H 2.278696000000 2.002910000000 -4.820953000000 H 3.158400000000 0.679137000000 -4.012076000000 H 2.829211000000 2.195410000000 -3.137050000000 H 0.750829000000 5.975506000000 -0.863049000000 H -0.283819000000 6.515333000000 0.480830000000 H -0.888286000000 6.576246000000 -1.192482000000 H -2.947227000000 5.257885000000 -0.395991000000 H -2.272374000000 5.128818000000 1.242502000000 H 5.510064000000 -1.510433000000 3.741539000000 H 0.805370000000 -0.846592000000 4.275814000000 H 1.607069000000 0.294724000000 5.392353000000 H 2.524991000000 2.536552000000 4.479935000000 H 0.837485000000 2.908819000000 4.039866000000 H 2.124664000000 3.047480000000 2.819603000000 H 5.898367000000 2.198797000000 -0.045809000000 H 6.420868000000 1.469777000000 -1.584609000000 H 6.976415000000 0.785953000000 -0.037106000000 H 6.088623000000 -1.533557000000 -0.825475000000 H 5.538504000000 -0.768352000000 -2.331031000000 H -0.811432000000 -5.466519000000 0.655996000000 #Complex 2 FeIII_NH Quartet Fe 0.005827000000 -0.236815000000 0.355004000000 N 1.096049000000 -1.767689000000 0.045407000000 N -1.527222000000 -0.022225000000 1.065779000000 C 1.233300000000 1.293127000000 -0.053648000000 C 0.739285000000 -3.147327000000 -0.191077000000 C -2.857348000000 0.168673000000 1.512314000000 N 1.061112000000 2.412238000000 -0.846801000000 N 2.402799000000 1.564996000000 0.636415000000 C 0.653860000000 -3.892400000000 1.204212000000 C 1.879426000000 -3.831242000000 -1.047982000000 C -0.567005000000 -3.292173000000 -0.994949000000 C -2.804694000000 1.212856000000 2.699476000000 C -3.362754000000 -1.225581000000 2.069258000000 C -3.867728000000 0.642963000000 0.418202000000 C 2.080793000000 3.342819000000 -0.634993000000 C 0.088715000000 2.610830000000 -1.909284000000 C 2.917992000000 2.812615000000 0.291807000000 C 3.146739000000 0.638734000000 1.473289000000 F 1.707392000000 -3.555100000000 2.001136000000 F 0.666845000000 -5.258857000000 1.122045000000 F -0.471919000000 -3.542156000000 1.866477000000 F 2.073335000000 -3.149338000000 -2.207186000000 F 1.607062000000 -5.118139000000 -1.388557000000 F 3.075700000000 -3.839227000000 -0.387306000000 C -1.395323000000 -4.423525000000 -0.912527000000 C -0.903898000000 -2.279155000000 -1.905397000000 F -2.023018000000 0.784215000000 3.721393000000 F -4.018688000000 1.514297000000 3.245321000000 F -2.276458000000 2.383247000000 2.252505000000 F -3.502065000000 -2.105535000000 1.048612000000 F -4.577943000000 -1.133860000000 2.688571000000 F -2.511193000000 -1.770204000000 2.967442000000 C -5.218002000000 0.929664000000 0.695090000000 C -3.419127000000 0.741980000000 -0.904504000000 C 0.280817000000 1.920910000000 -3.134119000000 C -0.918623000000 3.589241000000 -1.741185000000 C 2.774666000000 0.466852000000 2.828126000000 C 4.276673000000 0.001076000000 0.905877000000 C -2.542620000000 -4.522534000000 -1.706515000000 C -2.047438000000 -2.381461000000 -2.703144000000 C -6.086749000000 1.310735000000 -0.332765000000 C -4.290266000000 1.117926000000 -1.932277000000 C -0.611986000000 2.201150000000 -4.179599000000 C 1.463590000000 0.983343000000 -3.373443000000 C -1.766552000000 3.839939000000 -2.833182000000 C -1.095405000000 4.401084000000 -0.459881000000 C 3.537875000000 -0.428243000000 3.593870000000 C 1.642530000000 1.267500000000 3.467828000000 C 5.002598000000 -0.879241000000 1.725417000000 C 4.769366000000 0.274050000000 -0.514287000000 C -2.875116000000 -3.503451000000 -2.603803000000 C -5.628486000000 1.406105000000 -1.651009000000 C -1.622408000000 3.153211000000 -4.035962000000 C 1.178652000000 -0.123690000000 -4.403042000000 C 2.702798000000 1.794426000000 -3.819320000000 C -0.498752000000 5.818547000000 -0.615030000000 C -2.572056000000 4.514487000000 -0.033452000000 C 4.634093000000 -1.099834000000 3.050562000000 C 1.008874000000 0.565663000000 4.679410000000 C 2.143486000000 2.671581000000 3.878527000000 C 6.067867000000 1.110418000000 -0.479957000000 C 4.984171000000 -1.011691000000 -1.332798000000 H -2.375048000000 0.514380000000 -1.121354000000 H 2.121540000000 4.279075000000 -1.177028000000 H 3.832816000000 3.195437000000 0.727848000000 H 4.064533000000 -1.606778000000 -1.396250000000 H 0.256669000000 -0.676662000000 -4.174939000000 H 2.009480000000 -0.843834000000 -4.408863000000 H -0.242246000000 -1.417141000000 -2.007258000000 H 0.139815000000 1.141586000000 5.024467000000 H -5.607690000000 0.851040000000 1.707579000000 H -3.059109000000 3.532033000000 0.012038000000 H -3.178249000000 -5.406032000000 -1.619378000000 H -2.290571000000 -1.580385000000 -3.404035000000 H -7.130819000000 1.528376000000 -0.097012000000 H -3.915051000000 1.189211000000 -2.955004000000 H -0.498448000000 1.680996000000 -5.131587000000 H 1.703707000000 0.489711000000 -2.418483000000 H -2.556241000000 4.586247000000 -2.732643000000 H -0.552251000000 3.884569000000 0.346364000000 H 3.271661000000 -0.600305000000 4.636844000000 H 0.851739000000 1.398643000000 2.710776000000 H 5.872771000000 -1.395276000000 1.315004000000 H 4.004574000000 0.867605000000 -1.036077000000 H -3.771225000000 -3.584265000000 -3.222486000000 H -6.311117000000 1.699325000000 -2.451702000000 H -2.297249000000 3.362185000000 -4.869145000000 H 1.090798000000 0.279880000000 -5.423849000000 H 2.502968000000 2.304552000000 -4.774966000000 H 3.563818000000 1.124178000000 -3.965515000000 H 2.987245000000 2.557008000000 -3.080457000000 H 0.569343000000 5.802114000000 -0.873983000000 H -0.609448000000 6.381455000000 0.324564000000 H -1.025849000000 6.373869000000 -1.406760000000 H -3.142856000000 5.151467000000 -0.726611000000 H -2.637086000000 4.976076000000 0.962824000000 H 5.206693000000 -1.795262000000 3.668062000000 H 0.664693000000 -0.448266000000 4.430777000000 H 1.711056000000 0.498184000000 5.525044000000 H 2.942857000000 2.590694000000 4.632204000000 H 1.318689000000 3.253910000000 4.317020000000 H 2.538128000000 3.237950000000 3.022968000000 H 5.937622000000 2.051687000000 0.074429000000 H 6.389266000000 1.358107000000 -1.503311000000 H 6.882037000000 0.548548000000 0.003740000000 H 5.771786000000 -1.645841000000 -0.898207000000 H 5.297209000000 -0.754400000000 -2.356317000000 H -1.159078000000 -5.240493000000 -0.232369000000 H 2.002389000000 -1.720774000000 0.523411000000 #Complex 2 FeIII_NH Doublet Fe -0.085936000000 -0.307563000000 0.034157000000 N 1.116560000000 -1.706733000000 0.078655000000 N -1.723922000000 -0.121287000000 0.276316000000 C 1.174536000000 1.212226000000 -0.089717000000 C 0.902774000000 -3.150413000000 0.013202000000 C -2.959152000000 0.093651000000 0.995818000000 N 1.011356000000 2.362234000000 -0.850629000000 N 2.316604000000 1.488085000000 0.651930000000 C 0.827199000000 -3.692398000000 1.495852000000 C 2.150968000000 -3.819165000000 -0.689479000000 C -0.333394000000 -3.541644000000 -0.817763000000 C -2.613943000000 0.736351000000 2.381776000000 C -3.646475000000 -1.310654000000 1.219578000000 C -3.954970000000 0.956614000000 0.176428000000 C 2.005122000000 3.301532000000 -0.574426000000 C 0.030665000000 2.622654000000 -1.888967000000 C 2.814404000000 2.759459000000 0.367596000000 C 3.094029000000 0.576915000000 1.475210000000 F 1.821633000000 -3.163193000000 2.261067000000 F 0.949217000000 -5.050203000000 1.599338000000 F -0.343378000000 -3.347106000000 2.076822000000 F 2.361712000000 -3.265316000000 -1.912622000000 F 2.001210000000 -5.154352000000 -0.879222000000 F 3.299593000000 -3.642540000000 0.026728000000 C -1.151440000000 -4.640995000000 -0.509964000000 C -0.601477000000 -2.811793000000 -1.987611000000 F -1.649438000000 0.036935000000 3.027589000000 F -3.670648000000 0.813183000000 3.246737000000 F -2.150008000000 2.002583000000 2.211763000000 F -3.861166000000 -1.912527000000 0.024885000000 F -4.859281000000 -1.204933000000 1.837117000000 F -2.893368000000 -2.146973000000 1.972005000000 C -5.059436000000 1.604094000000 0.757790000000 C -3.784013000000 1.021322000000 -1.214566000000 C 0.145927000000 1.937941000000 -3.125176000000 C -0.909146000000 3.660671000000 -1.685895000000 C 2.736553000000 0.381279000000 2.830932000000 C 4.266238000000 0.016922000000 0.908939000000 C -2.220076000000 -4.987148000000 -1.343962000000 C -1.665024000000 -3.163590000000 -2.822980000000 C -5.963338000000 2.311289000000 -0.041825000000 C -4.697598000000 1.718451000000 -2.010848000000 C -0.754622000000 2.284310000000 -4.143209000000 C 1.261827000000 0.932896000000 -3.400872000000 C -1.769955000000 3.974749000000 -2.750904000000 C -1.003520000000 4.474541000000 -0.396313000000 C 3.558408000000 -0.458530000000 3.597788000000 C 1.550451000000 1.101474000000 3.467078000000 C 5.047908000000 -0.814335000000 1.728501000000 C 4.747304000000 0.332348000000 -0.507187000000 C -2.482238000000 -4.251751000000 -2.502856000000 C -5.789689000000 2.368561000000 -1.428503000000 C -1.701488000000 3.294195000000 -3.963452000000 C 0.883920000000 -0.137283000000 -4.438584000000 C 2.543722000000 1.670506000000 -3.850896000000 C -0.438926000000 5.898795000000 -0.598494000000 C -2.445822000000 4.565184000000 0.138033000000 C 4.696524000000 -1.056353000000 3.054393000000 C 0.959171000000 0.355208000000 4.674243000000 C 1.949072000000 2.535478000000 3.886478000000 C 5.985856000000 1.255068000000 -0.459185000000 C 5.059365000000 -0.927476000000 -1.334706000000 H -2.926851000000 0.519962000000 -1.664026000000 H 2.048501000000 4.254795000000 -1.085671000000 H 3.703778000000 3.145225000000 0.850756000000 H 4.184267000000 -1.583359000000 -1.417754000000 H -0.077674000000 -0.615250000000 -4.201905000000 H 1.656788000000 -0.919348000000 -4.464358000000 H 0.038099000000 -1.969409000000 -2.249420000000 H 0.038267000000 0.856975000000 5.002508000000 H -5.232926000000 1.556672000000 1.831265000000 H -2.900129000000 3.572867000000 0.249215000000 H -2.848148000000 -5.840527000000 -1.080539000000 H -1.854936000000 -2.582662000000 -3.728047000000 H -6.813519000000 2.811522000000 0.426857000000 H -4.549554000000 1.753036000000 -3.091911000000 H -0.698214000000 1.769399000000 -5.103166000000 H 1.482747000000 0.410127000000 -2.457010000000 H -2.508260000000 4.768093000000 -2.620755000000 H -0.397065000000 3.970803000000 0.371302000000 H 3.305076000000 -0.645930000000 4.641489000000 H 0.759219000000 1.180540000000 2.704440000000 H 5.950874000000 -1.270964000000 1.318456000000 H 3.945807000000 0.874608000000 -1.029683000000 H -3.315789000000 -4.526052000000 -3.152816000000 H -6.503663000000 2.913340000000 -2.050121000000 H -2.384195000000 3.552952000000 -4.775968000000 H 0.812514000000 0.282253000000 -5.454319000000 H 2.366394000000 2.208734000000 -4.795635000000 H 3.360139000000 0.950840000000 -4.017262000000 H 2.881894000000 2.402312000000 -3.102912000000 H 0.600373000000 5.894534000000 -0.957796000000 H -0.467537000000 6.457705000000 0.349598000000 H -1.041477000000 6.452744000000 -1.335340000000 H -3.085396000000 5.162860000000 -0.529417000000 H -2.448392000000 5.057308000000 1.122555000000 H 5.315797000000 -1.709778000000 3.672783000000 H 0.707866000000 -0.686446000000 4.430150000000 H 1.651702000000 0.353739000000 5.530578000000 H 2.750290000000 2.507409000000 4.641993000000 H 1.083778000000 3.054831000000 4.326229000000 H 2.303429000000 3.133658000000 3.035217000000 H 5.791128000000 2.180028000000 0.103155000000 H 6.292792000000 1.533957000000 -1.478960000000 H 6.834557000000 0.744326000000 0.021877000000 H 5.882940000000 -1.510943000000 -0.895716000000 H 5.367415000000 -0.637635000000 -2.351023000000 H -0.970131000000 -5.245264000000 0.377167000000 H 2.010204000000 -1.520859000000 0.550775000000 #Complex 3 FeIV Triplet Fe 0.010642000000 0.037323000000 -0.134593000000 N 0.189059000000 -1.452202000000 -0.856558000000 N -1.218986000000 0.331077000000 0.978587000000 C 1.444194000000 1.514954000000 -0.128736000000 C 0.328375000000 -2.891123000000 -0.722393000000 C -2.602231000000 0.092428000000 1.321653000000 N 1.459805000000 2.640027000000 -0.919179000000 N 2.577943000000 1.643968000000 0.638961000000 C 0.973080000000 -3.240229000000 0.637256000000 C 1.258562000000 -3.382457000000 -1.869366000000 C -1.046872000000 -3.568568000000 -0.919667000000 C -2.935347000000 1.026978000000 2.521644000000 C -2.733508000000 -1.383960000000 1.787045000000 C -3.622184000000 0.360819000000 0.183436000000 C 2.568082000000 3.440635000000 -0.651980000000 C 0.483916000000 2.976412000000 -1.938993000000 C 3.269793000000 2.815438000000 0.331382000000 C 3.087378000000 0.681629000000 1.600533000000 H 1.904198000000 -2.667357000000 0.748313000000 H 1.219513000000 -4.311241000000 0.711124000000 H 0.305210000000 -2.966247000000 1.465611000000 H 0.832609000000 -3.118991000000 -2.847095000000 H 1.380566000000 -4.475490000000 -1.821160000000 H 2.248052000000 -2.910730000000 -1.780901000000 C -1.452053000000 -4.681841000000 -0.165360000000 C -1.912212000000 -3.097279000000 -1.923804000000 H -2.251935000000 0.810270000000 3.354202000000 H -3.969387000000 0.878010000000 2.866516000000 H -2.814349000000 2.080356000000 2.232572000000 H -2.511601000000 -2.064157000000 0.954268000000 H -3.749437000000 -1.591370000000 2.156120000000 H -2.018935000000 -1.575929000000 2.600690000000 C -5.001033000000 0.187670000000 0.416776000000 C -3.224301000000 0.787422000000 -1.091023000000 C 0.647630000000 2.439011000000 -3.235443000000 C -0.541841000000 3.893708000000 -1.615858000000 C 2.545638000000 0.657659000000 2.907538000000 C 4.172357000000 -0.134728000000 1.209365000000 C -2.683701000000 -5.306096000000 -0.407197000000 C -3.140992000000 -3.716961000000 -2.166684000000 C -5.943681000000 0.427896000000 -0.587679000000 C -4.164193000000 1.029465000000 -2.101665000000 C -0.277867000000 2.829356000000 -4.216676000000 C 1.793397000000 1.503987000000 -3.609447000000 C -1.432181000000 4.252673000000 -2.639622000000 C -0.684316000000 4.513832000000 -0.229174000000 C 3.106867000000 -0.251427000000 3.817004000000 C 1.434429000000 1.610464000000 3.340888000000 C 4.696330000000 -1.019753000000 2.166453000000 C 4.806800000000 -0.070721000000 -0.177975000000 C -3.533749000000 -4.827377000000 -1.408373000000 C -5.529002000000 0.852661000000 -1.856355000000 C -1.305111000000 3.726933000000 -3.925883000000 C 1.285489000000 0.184497000000 -4.220606000000 C 2.787580000000 2.210126000000 -4.555841000000 C -0.162987000000 5.967557000000 -0.222291000000 C -2.132573000000 4.459684000000 0.291113000000 C 4.169466000000 -1.081694000000 3.454577000000 C 0.567470000000 1.054999000000 4.482155000000 C 2.020356000000 2.981884000000 3.747345000000 C 6.193948000000 0.605041000000 -0.118446000000 C 4.916200000000 -1.458432000000 -0.836174000000 H -2.155445000000 0.910976000000 -1.287800000000 H 2.753475000000 4.364870000000 -1.186278000000 H 4.188535000000 3.089215000000 0.836169000000 H 3.938326000000 -1.957473000000 -0.875283000000 H 0.616607000000 -0.339098000000 -3.522031000000 H 2.135495000000 -0.479302000000 -4.441633000000 H -1.618102000000 -2.219673000000 -2.502309000000 H -0.284915000000 1.728130000000 4.656037000000 H -5.352613000000 -0.145527000000 1.396248000000 H -2.534216000000 3.437613000000 0.249655000000 H -2.977814000000 -6.168874000000 0.195579000000 H -3.798890000000 -3.326492000000 -2.946694000000 H -7.006284000000 0.281170000000 -0.378340000000 H -3.822364000000 1.358804000000 -3.086110000000 H -0.183734000000 2.428514000000 -5.228144000000 H 2.336430000000 1.245564000000 -2.688323000000 H -2.239877000000 4.954461000000 -2.423597000000 H -0.064071000000 3.928937000000 0.466719000000 H 2.707718000000 -0.308371000000 4.830241000000 H 0.769019000000 1.755048000000 2.475251000000 H 5.531693000000 -1.668082000000 1.894157000000 H 4.160605000000 0.545026000000 -0.821235000000 H -4.495165000000 -5.311312000000 -1.594534000000 H -6.263369000000 1.040277000000 -2.643210000000 H -2.011447000000 4.019076000000 -4.706207000000 H 0.744716000000 0.356395000000 -5.164257000000 H 2.306692000000 2.472816000000 -5.511116000000 H 3.638632000000 1.547880000000 -4.778027000000 H 3.181725000000 3.136557000000 -4.111250000000 H 0.887210000000 6.029006000000 -0.544109000000 H -0.234235000000 6.394728000000 0.789992000000 H -0.759712000000 6.598538000000 -0.899712000000 H -2.799752000000 5.112396000000 -0.292832000000 H -2.168456000000 4.804858000000 1.335632000000 H 4.587914000000 -1.779864000000 4.183073000000 H 0.169651000000 0.059226000000 4.239247000000 H 1.124620000000 0.986669000000 5.430009000000 H 2.694537000000 2.874458000000 4.612176000000 H 1.210498000000 3.671745000000 4.031321000000 H 2.588368000000 3.448637000000 2.929943000000 H 6.140165000000 1.615847000000 0.312135000000 H 6.623718000000 0.687256000000 -1.128763000000 H 6.889832000000 0.015370000000 0.498656000000 H 5.611560000000 -2.114664000000 -0.290795000000 H 5.292746000000 -1.360021000000 -1.865710000000 H -0.809622000000 -5.073220000000 0.624810000000 #Complex 3 FeIV Singlet Fe -0.015272000000 -0.111676000000 -0.037922000000 N 0.608432000000 -1.607280000000 0.103176000000 N -1.570323000000 0.357395000000 0.077284000000 C 1.260861000000 1.327520000000 -0.112467000000 C 0.711302000000 -3.006890000000 0.471680000000 C -2.931583000000 0.284237000000 0.568640000000 N 1.148034000000 2.543874000000 -0.778675000000 N 2.507655000000 1.421220000000 0.499126000000 C 0.496672000000 -3.141361000000 1.994672000000 C 2.131234000000 -3.522079000000 0.118669000000 C -0.320887000000 -3.807431000000 -0.354589000000 C -2.964969000000 0.837756000000 2.011124000000 C -3.350395000000 -1.212546000000 0.602238000000 C -3.890441000000 1.021582000000 -0.391059000000 C 2.279695000000 3.338675000000 -0.583790000000 C 0.102287000000 2.966440000000 -1.685427000000 C 3.127470000000 2.639164000000 0.209326000000 C 3.169387000000 0.428655000000 1.315200000000 H 1.235020000000 -2.513565000000 2.511051000000 H 0.635290000000 -4.181090000000 2.328900000000 H -0.508443000000 -2.802155000000 2.281501000000 H 2.319287000000 -3.430131000000 -0.959258000000 H 2.222021000000 -4.582795000000 0.397859000000 H 2.889645000000 -2.942640000000 0.663810000000 C -1.186897000000 -4.745907000000 0.227235000000 C -0.380956000000 -3.621047000000 -1.747912000000 H -2.229300000000 0.287854000000 2.613024000000 H -3.957335000000 0.702203000000 2.467348000000 H -2.704214000000 1.904545000000 2.037725000000 H -3.264378000000 -1.659465000000 -0.396897000000 H -4.393781000000 -1.300031000000 0.941794000000 H -2.695681000000 -1.765037000000 1.290732000000 C -4.930504000000 1.846971000000 0.065591000000 C -3.769007000000 0.808933000000 -1.775757000000 C 0.086561000000 2.442534000000 -2.998668000000 C -0.781179000000 3.989685000000 -1.270120000000 C 2.755841000000 0.255628000000 2.658175000000 C 4.284383000000 -0.248861000000 0.771928000000 C -2.083867000000 -5.481786000000 -0.560079000000 C -1.273974000000 -4.352452000000 -2.534838000000 C -5.825962000000 2.440399000000 -0.835094000000 C -4.663324000000 1.394361000000 -2.675264000000 C -0.868090000000 2.955039000000 -3.890828000000 C 1.089470000000 1.403335000000 -3.489783000000 C -1.707898000000 4.470904000000 -2.208509000000 C -0.739081000000 4.596870000000 0.129941000000 C 3.471604000000 -0.660890000000 3.442074000000 C 1.623836000000 1.085458000000 3.257045000000 C 4.968859000000 -1.148884000000 1.607119000000 C 4.786734000000 -0.017248000000 -0.652387000000 C -2.131962000000 -5.289020000000 -1.943343000000 C -5.698486000000 2.214906000000 -2.208631000000 C -1.754571000000 3.960767000000 -3.505493000000 C 0.393240000000 0.159777000000 -4.073090000000 C 2.066289000000 2.024843000000 -4.510282000000 C -0.089586000000 5.998002000000 0.113276000000 C -2.135720000000 4.676360000000 0.774738000000 C 4.566992000000 -1.358172000000 2.924970000000 C 0.832839000000 0.351043000000 4.351418000000 C 2.169107000000 2.425767000000 3.799422000000 C 6.178064000000 0.651640000000 -0.643637000000 C 4.816503000000 -1.312416000000 -1.485618000000 H -2.953951000000 0.182582000000 -2.144106000000 H 2.375743000000 4.315325000000 -1.041916000000 H 4.108028000000 2.887027000000 0.597571000000 H 3.816851000000 -1.761437000000 -1.555557000000 H -0.264672000000 -0.302157000000 -3.322213000000 H 1.143921000000 -0.586413000000 -4.376562000000 H 0.271825000000 -2.879748000000 -2.212526000000 H -0.031439000000 0.961425000000 4.653920000000 H -5.055984000000 2.034485000000 1.133084000000 H -2.654374000000 3.709150000000 0.730372000000 H -2.748534000000 -6.206583000000 -0.083871000000 H -1.303911000000 -4.188144000000 -3.614646000000 H -6.627067000000 3.079660000000 -0.456113000000 H -4.549268000000 1.213299000000 -3.746630000000 H -0.904996000000 2.568307000000 -4.911717000000 H 1.675387000000 1.063369000000 -2.623834000000 H -2.405325000000 5.258393000000 -1.916007000000 H -0.118421000000 3.941576000000 0.759873000000 H 3.175757000000 -0.823733000000 4.479691000000 H 0.916687000000 1.302854000000 2.440627000000 H 5.833032000000 -1.690193000000 1.215283000000 H 4.089605000000 0.671739000000 -1.150916000000 H -2.832133000000 -5.860754000000 -2.556443000000 H -6.398473000000 2.673822000000 -2.910504000000 H -2.485662000000 4.348050000000 -4.218587000000 H -0.208805000000 0.406952000000 -4.961492000000 H 1.535657000000 2.362816000000 -5.414424000000 H 2.819421000000 1.283188000000 -4.819226000000 H 2.594431000000 2.892185000000 -4.085957000000 H 0.931975000000 5.976537000000 -0.292912000000 H -0.039838000000 6.409429000000 1.133547000000 H -0.681224000000 6.692621000000 -0.503747000000 H -2.772082000000 5.420855000000 0.271687000000 H -2.047953000000 4.978337000000 1.829772000000 H 5.111365000000 -2.063903000000 3.556679000000 H 0.454680000000 -0.617661000000 3.994316000000 H 1.437481000000 0.175441000000 5.255239000000 H 2.881919000000 2.252047000000 4.621589000000 H 1.344892000000 3.043763000000 4.188707000000 H 2.685333000000 3.003084000000 3.018513000000 H 6.174874000000 1.594835000000 -0.076927000000 H 6.502378000000 0.872814000000 -1.672278000000 H 6.932075000000 -0.008918000000 -0.187611000000 H 5.497834000000 -2.060373000000 -1.051125000000 H 5.167778000000 -1.094866000000 -2.506166000000 H -1.172590000000 -4.914001000000 1.304833000000 #Complex 3 FeIV_NH Triplet Fe 0.059246000000 -0.057403000000 -0.060489000000 N 0.119741000000 -1.478508000000 -1.140123000000 N -1.182779000000 0.135926000000 1.004397000000 C 1.358390000000 1.462652000000 -0.105415000000 C 0.372742000000 -2.916044000000 -0.868121000000 C -2.583284000000 0.166406000000 1.331736000000 N 1.323675000000 2.605674000000 -0.866464000000 N 2.478939000000 1.609885000000 0.676732000000 C 1.070093000000 -3.028003000000 0.492286000000 C 1.309726000000 -3.454076000000 -1.978406000000 C -0.970546000000 -3.680661000000 -0.927178000000 C -2.735469000000 1.220532000000 2.466768000000 C -2.929774000000 -1.246025000000 1.888657000000 C -3.524862000000 0.506589000000 0.153513000000 C 2.394812000000 3.437137000000 -0.563483000000 C 0.360833000000 2.928749000000 -1.908082000000 C 3.117383000000 2.814181000000 0.409689000000 C 3.022098000000 0.614169000000 1.588552000000 H 1.997711000000 -2.437197000000 0.480618000000 H 1.338556000000 -4.069603000000 0.715525000000 H 0.431725000000 -2.650163000000 1.304570000000 H 0.858403000000 -3.345974000000 -2.974686000000 H 1.507086000000 -4.522790000000 -1.809868000000 H 2.265088000000 -2.911035000000 -1.969694000000 C -1.442630000000 -4.448448000000 0.149370000000 C -1.751372000000 -3.633914000000 -2.098075000000 H -2.100569000000 0.948241000000 3.319348000000 H -3.780989000000 1.250691000000 2.802448000000 H -2.453004000000 2.218857000000 2.109492000000 H -2.807296000000 -2.006679000000 1.106546000000 H -3.971181000000 -1.262596000000 2.239031000000 H -2.270671000000 -1.487899000000 2.733782000000 C -4.913465000000 0.562129000000 0.380484000000 C -3.061301000000 0.748241000000 -1.145083000000 C 0.559043000000 2.383564000000 -3.199051000000 C -0.665318000000 3.855422000000 -1.614431000000 C 2.532299000000 0.556539000000 2.914165000000 C 4.082235000000 -0.199210000000 1.123605000000 C -2.652018000000 -5.150390000000 0.057644000000 C -2.961612000000 -4.325871000000 -2.189900000000 C -5.802803000000 0.842458000000 -0.660181000000 C -3.947960000000 1.027863000000 -2.192636000000 C -0.341523000000 2.772237000000 -4.203371000000 C 1.740843000000 1.480597000000 -3.543343000000 C -1.526737000000 4.212211000000 -2.664062000000 C -0.838617000000 4.495365000000 -0.239789000000 C 3.102594000000 -0.404196000000 3.764036000000 C 1.495132000000 1.542395000000 3.445420000000 C 4.614943000000 -1.135731000000 2.024278000000 C 4.699545000000 -0.052462000000 -0.265461000000 C -3.418111000000 -5.089797000000 -1.109169000000 C -5.323710000000 1.074703000000 -1.955001000000 C -1.370456000000 3.677641000000 -3.942225000000 C 1.360811000000 0.319321000000 -4.479771000000 C 2.887394000000 2.312050000000 -4.161710000000 C -0.268004000000 5.931148000000 -0.225652000000 C -2.308458000000 4.509099000000 0.221644000000 C 4.126820000000 -1.244484000000 3.325559000000 C 0.570213000000 0.933191000000 4.512322000000 C 2.194462000000 2.801107000000 4.008815000000 C 6.046240000000 0.700715000000 -0.180105000000 C 4.894842000000 -1.401996000000 -0.979924000000 H -1.988089000000 0.727870000000 -1.352267000000 H 2.548552000000 4.382382000000 -1.069961000000 H 4.022583000000 3.112332000000 0.924870000000 H 3.956811000000 -1.972301000000 -1.028912000000 H 0.505059000000 -0.253835000000 -4.093887000000 H 2.212251000000 -0.368568000000 -4.587411000000 H -1.414907000000 -3.059468000000 -2.965528000000 H -0.221334000000 1.652096000000 4.770080000000 H -5.315729000000 0.380817000000 1.379499000000 H -2.767055000000 3.512909000000 0.148343000000 H -2.992673000000 -5.746854000000 0.906763000000 H -3.547156000000 -4.272066000000 -3.110058000000 H -6.875316000000 0.877171000000 -0.457347000000 H -3.556242000000 1.213019000000 -3.194771000000 H -0.222346000000 2.372555000000 -5.211727000000 H 2.114841000000 1.035618000000 -2.608417000000 H -2.333003000000 4.922623000000 -2.474683000000 H -0.267890000000 3.896908000000 0.487658000000 H 2.747103000000 -0.487488000000 4.791661000000 H 0.861727000000 1.854658000000 2.600554000000 H 5.431517000000 -1.783684000000 1.700850000000 H 4.016870000000 0.550146000000 -0.884449000000 H -4.360941000000 -5.635620000000 -1.179671000000 H -6.018058000000 1.291055000000 -2.769264000000 H -2.052770000000 3.971653000000 -4.742581000000 H 1.100210000000 0.674222000000 -5.488195000000 H 2.564084000000 2.775272000000 -5.106715000000 H 3.753868000000 1.668453000000 -4.377182000000 H 3.219442000000 3.115818000000 -3.488539000000 H 0.796248000000 5.958958000000 -0.500632000000 H -0.370608000000 6.371890000000 0.777626000000 H -0.814215000000 6.571811000000 -0.935083000000 H -2.915107000000 5.204599000000 -0.377727000000 H -2.368904000000 4.845936000000 1.267453000000 H 4.555006000000 -1.981557000000 4.008127000000 H 0.094020000000 0.007828000000 4.156909000000 H 1.110853000000 0.705797000000 5.443573000000 H 2.842903000000 2.535904000000 4.858203000000 H 1.445844000000 3.525272000000 4.364729000000 H 2.816237000000 3.302087000000 3.252941000000 H 5.938322000000 1.688828000000 0.290137000000 H 6.466680000000 0.846430000000 -1.186681000000 H 6.774908000000 0.126602000000 0.412591000000 H 5.644897000000 -2.027835000000 -0.473796000000 H 5.247987000000 -1.234894000000 -2.008315000000 H -0.866656000000 -4.516466000000 1.072542000000 H -0.332040000000 -1.366006000000 -2.059162000000 #Complex 3 FeIV_NH Singlet Fe 0.038880000000 -0.065812000000 -0.229485000000 N 0.589422000000 -1.682652000000 -0.638465000000 N -1.414412000000 0.283085000000 0.327415000000 C 1.290646000000 1.438524000000 -0.101387000000 C 0.655571000000 -3.021044000000 0.006788000000 C -2.765568000000 0.246340000000 0.846063000000 N 1.189077000000 2.641082000000 -0.763746000000 N 2.467647000000 1.537350000000 0.603883000000 C 0.552859000000 -2.844281000000 1.523670000000 C 2.030652000000 -3.649679000000 -0.331513000000 C -0.467249000000 -3.901248000000 -0.590140000000 C -2.755383000000 1.029223000000 2.179628000000 C -3.175232000000 -1.223187000000 1.118487000000 C -3.690439000000 0.851995000000 -0.229876000000 C 2.276971000000 3.456032000000 -0.477496000000 C 0.146376000000 3.044409000000 -1.693484000000 C 3.076270000000 2.766035000000 0.382744000000 C 3.097834000000 0.496980000000 1.398754000000 H 1.363574000000 -2.188527000000 1.868424000000 H 0.653143000000 -3.811903000000 2.034987000000 H -0.402689000000 -2.386497000000 1.811503000000 H 2.188829000000 -3.727695000000 -1.416494000000 H 2.078249000000 -4.664117000000 0.090518000000 H 2.838978000000 -3.045968000000 0.103202000000 C -1.452593000000 -4.499548000000 0.210820000000 C -0.509132000000 -4.139140000000 -1.977553000000 H -2.031716000000 0.569568000000 2.864840000000 H -3.749622000000 0.975536000000 2.645149000000 H -2.482223000000 2.081393000000 2.032166000000 H -3.081943000000 -1.833810000000 0.211910000000 H -4.222057000000 -1.244778000000 1.454040000000 H -2.542370000000 -1.654091000000 1.906609000000 C -4.621940000000 1.857842000000 0.068976000000 C -3.641399000000 0.341260000000 -1.540054000000 C 0.137453000000 2.482342000000 -2.991027000000 C -0.753871000000 4.059694000000 -1.293394000000 C 2.673922000000 0.305167000000 2.733416000000 C 4.176989000000 -0.211833000000 0.822621000000 C -2.446134000000 -5.309749000000 -0.354535000000 C -1.502798000000 -4.940537000000 -2.545803000000 C -5.498388000000 2.329168000000 -0.916335000000 C -4.510254000000 0.818490000000 -2.524382000000 C -0.845693000000 2.939348000000 -3.882573000000 C 1.175706000000 1.476199000000 -3.480087000000 C -1.709897000000 4.477245000000 -2.232461000000 C -0.703201000000 4.733278000000 0.076453000000 C 3.340174000000 -0.679062000000 3.480027000000 C 1.600559000000 1.175587000000 3.380862000000 C 4.802458000000 -1.184597000000 1.619990000000 C 4.719101000000 0.078694000000 -0.576205000000 C -2.478716000000 -5.530646000000 -1.733885000000 C -5.444437000000 1.814182000000 -2.215055000000 C -1.761629000000 3.922484000000 -3.510583000000 C 0.529739000000 0.238521000000 -4.131775000000 C 2.169051000000 2.151579000000 -4.450216000000 C -0.080011000000 6.143661000000 -0.023024000000 C -2.091269000000 4.825736000000 0.738111000000 C 4.387524000000 -1.420723000000 2.930159000000 C 0.688472000000 0.398215000000 4.345636000000 C 2.253959000000 2.373036000000 4.107700000000 C 6.107040000000 0.750914000000 -0.486641000000 C 4.787222000000 -1.175777000000 -1.466724000000 H -2.922447000000 -0.441728000000 -1.789032000000 H 2.388397000000 4.438139000000 -0.920219000000 H 4.020104000000 3.029240000000 0.845330000000 H 3.797189000000 -1.635667000000 -1.589589000000 H -0.206598000000 -0.228672000000 -3.459648000000 H 1.301481000000 -0.506262000000 -4.378956000000 H 0.250195000000 -3.708818000000 -2.636628000000 H -0.125087000000 1.051255000000 4.695147000000 H -4.688672000000 2.271488000000 1.075719000000 H -2.602187000000 3.853372000000 0.741911000000 H -3.196742000000 -5.769684000000 0.291855000000 H -1.510381000000 -5.109947000000 -3.624606000000 H -6.226991000000 3.101939000000 -0.662477000000 H -4.460164000000 0.408719000000 -3.535273000000 H -0.882553000000 2.526827000000 -4.892579000000 H 1.752030000000 1.122854000000 -2.611703000000 H -2.424359000000 5.254517000000 -1.956087000000 H -0.064028000000 4.124434000000 0.734563000000 H 3.041160000000 -0.860827000000 4.513346000000 H 0.962003000000 1.575864000000 2.578483000000 H 5.637919000000 -1.755272000000 1.209510000000 H 4.038779000000 0.788608000000 -1.070214000000 H -3.253692000000 -6.161218000000 -2.173903000000 H -6.129254000000 2.183055000000 -2.981202000000 H -2.515348000000 4.263667000000 -4.223055000000 H 0.010612000000 0.494275000000 -5.067661000000 H 1.652393000000 2.512502000000 -5.352848000000 H 2.942783000000 1.435429000000 -4.766646000000 H 2.669579000000 3.011911000000 -3.981861000000 H 0.930468000000 6.126430000000 -0.456074000000 H -0.013443000000 6.602619000000 0.975145000000 H -0.700712000000 6.796727000000 -0.655618000000 H -2.742453000000 5.542162000000 0.214979000000 H -1.990800000000 5.173218000000 1.777294000000 H 4.890640000000 -2.180188000000 3.532305000000 H 0.240541000000 -0.481358000000 3.860728000000 H 1.231398000000 0.055667000000 5.239493000000 H 2.903414000000 2.023363000000 4.925183000000 H 1.480460000000 3.024673000000 4.542117000000 H 2.867000000000 2.981214000000 3.426490000000 H 6.081622000000 1.666436000000 0.122724000000 H 6.466103000000 1.019131000000 -1.491768000000 H 6.844790000000 0.070300000000 -0.034739000000 H 5.466879000000 -1.934996000000 -1.051073000000 H 5.165452000000 -0.905739000000 -2.464234000000 H -1.450185000000 -4.348355000000 1.290430000000 H 0.629462000000 -1.801699000000 -1.667216000000 #Complex 3 FeIII Quartet Fe -0.075662000000 0.032160000000 0.070351000000 N 0.779694000000 -1.502053000000 0.256300000000 N -1.783885000000 0.159354000000 -0.161902000000 C 1.384753000000 1.395207000000 -0.194694000000 C 0.515139000000 -2.824625000000 0.764480000000 C -3.115080000000 -0.069418000000 0.333679000000 N 1.321108000000 2.589817000000 -0.928837000000 N 2.669702000000 1.489140000000 0.368811000000 C -0.239113000000 -2.775447000000 2.122650000000 C 1.886859000000 -3.529105000000 1.022660000000 C -0.244744000000 -3.744728000000 -0.240114000000 C -3.198428000000 0.221988000000 1.862570000000 C -3.524240000000 -1.552713000000 0.083224000000 C -4.159652000000 0.806582000000 -0.407371000000 C 2.488838000000 3.348489000000 -0.822207000000 C 0.237545000000 3.034186000000 -1.767471000000 C 3.332786000000 2.660576000000 -0.013335000000 C 3.309978000000 0.555516000000 1.259912000000 H 0.351353000000 -2.166993000000 2.823935000000 H -0.389423000000 -3.770059000000 2.576872000000 H -1.217804000000 -2.293872000000 1.993453000000 H 2.457150000000 -3.594350000000 0.084609000000 H 1.749963000000 -4.549149000000 1.420363000000 H 2.472240000000 -2.938811000000 1.743556000000 C -0.787427000000 -4.987491000000 0.140574000000 C -0.348924000000 -3.377150000000 -1.590947000000 H -2.459999000000 -0.406260000000 2.381776000000 H -4.193743000000 0.015909000000 2.292923000000 H -2.946320000000 1.275703000000 2.055560000000 H -3.499321000000 -1.768553000000 -0.994602000000 H -4.536808000000 -1.767849000000 0.464243000000 H -2.808149000000 -2.222375000000 0.578986000000 C -5.507890000000 0.842859000000 -0.000573000000 C -3.796329000000 1.554872000000 -1.537475000000 C 0.115070000000 2.508383000000 -3.074014000000 C -0.589002000000 4.081923000000 -1.300531000000 C 2.930818000000 0.531389000000 2.624325000000 C 4.388838000000 -0.214321000000 0.769646000000 C -1.420128000000 -5.823277000000 -0.788784000000 C -0.971477000000 -4.210984000000 -2.527553000000 C -6.459565000000 1.594947000000 -0.699184000000 C -4.745709000000 2.306733000000 -2.242748000000 C -0.846763000000 3.081161000000 -3.921337000000 C 1.019287000000 1.394310000000 -3.589266000000 C -1.528144000000 4.625919000000 -2.192005000000 C -0.492763000000 4.623021000000 0.122688000000 C 3.648469000000 -0.309081000000 3.486997000000 C 1.817509000000 1.430742000000 3.154357000000 C 5.080227000000 -1.032179000000 1.678544000000 C 4.797479000000 -0.208531000000 -0.701199000000 C -1.514341000000 -5.439559000000 -2.132373000000 C -6.082252000000 2.332139000000 -1.829524000000 C -1.651376000000 4.139534000000 -3.493214000000 C 0.213327000000 0.237619000000 -4.207929000000 C 2.059705000000 1.944941000000 -4.587306000000 C -0.054136000000 6.101434000000 0.144090000000 C -1.818207000000 4.429305000000 0.885142000000 C 4.716156000000 -1.083803000000 3.023524000000 C 1.016320000000 0.804212000000 4.307131000000 C 2.385406000000 2.803307000000 3.578707000000 C 6.249564000000 0.275612000000 -0.888525000000 C 4.587597000000 -1.591125000000 -1.349295000000 H -2.749050000000 1.527474000000 -1.845201000000 H 2.608281000000 4.295906000000 -1.335620000000 H 4.334705000000 2.892583000000 0.330328000000 H 3.540548000000 -1.910388000000 -1.248222000000 H -0.515292000000 -0.156433000000 -3.484348000000 H 0.890128000000 -0.582567000000 -4.493919000000 H 0.061255000000 -2.404815000000 -1.873673000000 H 0.159117000000 1.448355000000 4.556135000000 H -5.828465000000 0.269588000000 0.872995000000 H -2.116901000000 3.371339000000 0.883421000000 H -1.841205000000 -6.778197000000 -0.460920000000 H -1.040797000000 -3.894689000000 -3.572348000000 H -7.499520000000 1.602986000000 -0.360748000000 H -4.433025000000 2.880138000000 -3.119442000000 H -0.957905000000 2.698431000000 -4.938542000000 H 1.556559000000 0.980697000000 -2.723329000000 H -2.176853000000 5.438831000000 -1.856839000000 H 0.275867000000 4.037836000000 0.648521000000 H 3.372240000000 -0.356089000000 4.542134000000 H 1.112085000000 1.595351000000 2.323278000000 H 5.909990000000 -1.647121000000 1.320863000000 H 4.140144000000 0.498130000000 -1.227756000000 H -2.009189000000 -6.088488000000 -2.859748000000 H -6.822911000000 2.918946000000 -2.379260000000 H -2.384244000000 4.579055000000 -4.174360000000 H -0.329709000000 0.552569000000 -5.113634000000 H 1.569713000000 2.362325000000 -5.482095000000 H 2.737504000000 1.141392000000 -4.916781000000 H 2.670041000000 2.741101000000 -4.133868000000 H 0.912567000000 6.243789000000 -0.362797000000 H 0.049436000000 6.456486000000 1.181722000000 H -0.795243000000 6.744025000000 -0.357769000000 H -2.633762000000 5.014758000000 0.431871000000 H -1.708251000000 4.758970000000 1.930647000000 H 5.261317000000 -1.731669000000 3.714478000000 H 0.625480000000 -0.185737000000 4.030744000000 H 1.620438000000 0.695559000000 5.222453000000 H 3.099658000000 2.688438000000 4.410732000000 H 1.573629000000 3.467643000000 3.915863000000 H 2.907260000000 3.299876000000 2.747323000000 H 6.400947000000 1.278183000000 -0.459446000000 H 6.503374000000 0.320825000000 -1.959520000000 H 6.965198000000 -0.407948000000 -0.404205000000 H 5.228216000000 -2.355664000000 -0.881005000000 H 4.839701000000 -1.551307000000 -2.421239000000 H -0.720382000000 -5.317026000000 1.180485000000 #Complex 3 FeIII Doublet Fe -0.047899000000 -0.103423000000 0.185544000000 N 0.520947000000 -1.504841000000 0.922310000000 N -1.657920000000 0.167989000000 -0.230876000000 C 1.237439000000 1.316672000000 -0.092065000000 C 0.503545000000 -2.959936000000 0.996661000000 C -2.987543000000 0.015266000000 0.358111000000 N 1.112223000000 2.508896000000 -0.840611000000 N 2.542606000000 1.461540000000 0.436648000000 C -0.256233000000 -3.364774000000 2.284969000000 C 1.971494000000 -3.452792000000 1.146507000000 C -0.087157000000 -3.641439000000 -0.257662000000 C -3.000179000000 0.385387000000 1.858803000000 C -3.419663000000 -1.473044000000 0.226876000000 C -4.001087000000 0.850635000000 -0.457052000000 C 2.263613000000 3.300656000000 -0.772048000000 C 0.008178000000 2.914750000000 -1.669516000000 C 3.151545000000 2.651300000000 0.017547000000 C 3.261233000000 0.539457000000 1.274037000000 H 0.193958000000 -2.830543000000 3.133432000000 H -0.194454000000 -4.447317000000 2.486356000000 H -1.315349000000 -3.074592000000 2.225428000000 H 2.560379000000 -3.175109000000 0.262005000000 H 2.007625000000 -4.548929000000 1.261810000000 H 2.431418000000 -2.981749000000 2.028148000000 C -1.005138000000 -4.704748000000 -0.198441000000 C 0.322702000000 -3.205159000000 -1.532831000000 H -2.240015000000 -0.224211000000 2.365878000000 H -3.979264000000 0.196118000000 2.333262000000 H -2.731105000000 1.441692000000 2.007002000000 H -3.383346000000 -1.791083000000 -0.824377000000 H -4.443048000000 -1.625075000000 0.609591000000 H -2.721146000000 -2.102201000000 0.796503000000 C -4.975803000000 1.673931000000 0.131844000000 C -3.991158000000 0.751384000000 -1.861988000000 C -0.079234000000 2.419559000000 -2.990576000000 C -0.877013000000 3.904611000000 -1.183626000000 C 2.953168000000 0.469929000000 2.654749000000 C 4.334945000000 -0.188993000000 0.712402000000 C -1.499040000000 -5.308507000000 -1.365227000000 C -0.153755000000 -3.812090000000 -2.697570000000 C -5.909107000000 2.370764000000 -0.650685000000 C -4.924127000000 1.434743000000 -2.645520000000 C -1.074776000000 2.949121000000 -3.826394000000 C 0.902353000000 1.385685000000 -3.531487000000 C -1.851684000000 4.405710000000 -2.061700000000 C -0.776175000000 4.448273000000 0.238399000000 C 3.749518000000 -0.353704000000 3.462760000000 C 1.823149000000 1.304203000000 3.247820000000 C 5.106170000000 -0.994872000000 1.567913000000 C 4.682194000000 -0.122501000000 -0.773238000000 C -1.072288000000 -4.869532000000 -2.622002000000 C -5.891401000000 2.252150000000 -2.043515000000 C -1.948835000000 3.938445000000 -3.372468000000 C 0.188365000000 0.198018000000 -4.201179000000 C 1.913378000000 2.040664000000 -4.496267000000 C -0.148960000000 5.858909000000 0.256814000000 C -2.138108000000 4.462473000000 0.956360000000 C 4.820641000000 -1.077418000000 2.929433000000 C 1.152024000000 0.649986000000 4.465242000000 C 2.317226000000 2.723364000000 3.603543000000 C 6.072766000000 0.506800000000 -0.999169000000 C 4.596346000000 -1.504500000000 -1.448752000000 H -3.220595000000 0.135698000000 -2.329899000000 H 2.339955000000 4.244975000000 -1.298463000000 H 4.153425000000 2.921721000000 0.330677000000 H 3.590028000000 -1.932903000000 -1.340832000000 H -0.503763000000 -0.284799000000 -3.496372000000 H 0.927411000000 -0.552547000000 -4.523313000000 H 0.993571000000 -2.344737000000 -1.591489000000 H 0.270362000000 1.239056000000 4.761771000000 H -5.016775000000 1.778943000000 1.217352000000 H -2.618778000000 3.475558000000 0.913731000000 H -2.220137000000 -6.126908000000 -1.285620000000 H 0.182899000000 -3.450055000000 -3.672815000000 H -6.653385000000 3.007215000000 -0.164003000000 H -4.892824000000 1.336401000000 -3.733994000000 H -1.160430000000 2.585858000000 -4.853381000000 H 1.457292000000 0.981815000000 -2.671611000000 H -2.547835000000 5.171115000000 -1.711003000000 H -0.112825000000 3.771823000000 0.798147000000 H 3.531483000000 -0.429648000000 4.529727000000 H 1.051975000000 1.387229000000 2.461774000000 H 5.940304000000 -1.568862000000 1.156040000000 H 3.938669000000 0.525055000000 -1.259879000000 H -1.454168000000 -5.338547000000 -3.532415000000 H -6.620340000000 2.790519000000 -2.654629000000 H -2.715852000000 4.338931000000 -4.039813000000 H -0.379162000000 0.508455000000 -5.093382000000 H 1.404691000000 2.454125000000 -5.382535000000 H 2.649713000000 1.298533000000 -4.844389000000 H 2.461128000000 2.861028000000 -4.007648000000 H 0.853433000000 5.865245000000 -0.196091000000 H -0.055923000000 6.225787000000 1.291605000000 H -0.777159000000 6.572629000000 -0.300769000000 H -2.827715000000 5.195140000000 0.507449000000 H -2.004742000000 4.739007000000 2.014187000000 H 5.429323000000 -1.711272000000 3.579442000000 H 0.813144000000 -0.369555000000 4.230337000000 H 1.822916000000 0.603758000000 5.339068000000 H 3.094743000000 2.684029000000 4.384817000000 H 1.483193000000 3.334122000000 3.985234000000 H 2.739057000000 3.237548000000 2.727261000000 H 6.140019000000 1.510233000000 -0.552066000000 H 6.283490000000 0.598798000000 -2.076556000000 H 6.867031000000 -0.113126000000 -0.552979000000 H 5.318295000000 -2.214292000000 -1.014455000000 H 4.817378000000 -1.416766000000 -2.524455000000 H -1.352888000000 -5.073757000000 0.768054000000 #Complex 3 FeIII_NH Quartet Fe -0.002620000000 -0.035836000000 -0.135542000000 N 0.858292000000 -1.641216000000 -0.640085000000 N -1.638684000000 0.216371000000 0.220488000000 C 1.375870000000 1.410102000000 -0.164658000000 C 0.709610000000 -2.989112000000 -0.085881000000 C -2.915451000000 0.246800000000 0.873831000000 N 1.313495000000 2.599309000000 -0.874439000000 N 2.544585000000 1.553432000000 0.568064000000 C 0.515711000000 -2.862853000000 1.439146000000 C 2.008443000000 -3.790910000000 -0.365754000000 C -0.479028000000 -3.785670000000 -0.696668000000 C -2.792373000000 1.030115000000 2.208719000000 C -3.338409000000 -1.217820000000 1.187742000000 C -4.018491000000 0.875108000000 -0.022140000000 C 2.395585000000 3.430396000000 -0.590878000000 C 0.327308000000 2.952246000000 -1.875179000000 C 3.165949000000 2.775922000000 0.317699000000 C 3.145520000000 0.559936000000 1.433515000000 H 1.390100000000 -2.362691000000 1.881680000000 H 0.395791000000 -3.845697000000 1.917185000000 H -0.378632000000 -2.259060000000 1.654917000000 H 2.193052000000 -3.857748000000 -1.450001000000 H 1.948584000000 -4.817085000000 0.027560000000 H 2.862762000000 -3.284403000000 0.106061000000 C -0.768440000000 -5.093745000000 -0.259289000000 C -1.280234000000 -3.248718000000 -1.714747000000 H -2.044639000000 0.537376000000 2.845603000000 H -3.746921000000 1.063493000000 2.755867000000 H -2.464464000000 2.061620000000 2.019081000000 H -3.374548000000 -1.810755000000 0.263445000000 H -4.331576000000 -1.241245000000 1.661963000000 H -2.609110000000 -1.677564000000 1.870235000000 C -5.303747000000 1.142784000000 0.486580000000 C -3.776346000000 1.147971000000 -1.376345000000 C 0.435273000000 2.385148000000 -3.166215000000 C -0.642715000000 3.930674000000 -1.556923000000 C 2.647308000000 0.395795000000 2.747150000000 C 4.267762000000 -0.151530000000 0.951908000000 C -1.814905000000 -5.833661000000 -0.818881000000 C -2.329289000000 -3.985137000000 -2.281640000000 C -6.309794000000 1.669467000000 -0.330697000000 C -4.781410000000 1.671628000000 -2.199468000000 C -0.479946000000 2.812491000000 -4.141320000000 C 1.526694000000 1.389238000000 -3.546873000000 C -1.522457000000 4.328499000000 -2.575827000000 C -0.749456000000 4.567758000000 -0.174138000000 C 3.290336000000 -0.543081000000 3.568376000000 C 1.500364000000 1.246783000000 3.286579000000 C 4.873487000000 -1.074463000000 1.820371000000 C 4.851554000000 0.061003000000 -0.443230000000 C -2.601906000000 -5.282478000000 -1.838185000000 C -6.053115000000 1.937011000000 -1.681238000000 C -1.445800000000 3.777167000000 -3.854568000000 C 0.953599000000 0.121466000000 -4.207763000000 C 2.579769000000 2.056829000000 -4.457030000000 C -0.167223000000 5.998249000000 -0.171841000000 C -2.198825000000 4.587609000000 0.347669000000 C 4.390152000000 -1.273007000000 3.112559000000 C 0.635471000000 0.517247000000 4.327744000000 C 2.042309000000 2.568749000000 3.875944000000 C 6.254045000000 0.700671000000 -0.363057000000 C 4.893786000000 -1.242376000000 -1.262784000000 H -2.778986000000 0.943825000000 -1.770235000000 H 2.521457000000 4.394877000000 -1.067848000000 H 4.092847000000 3.060349000000 0.801907000000 H 3.891811000000 -1.684481000000 -1.350634000000 H 0.202510000000 -0.358355000000 -3.562694000000 H 1.759032000000 -0.604515000000 -4.397421000000 H -1.088481000000 -2.226808000000 -2.045790000000 H -0.237737000000 1.136081000000 4.582254000000 H -5.533409000000 0.933838000000 1.534269000000 H -2.662147000000 3.593200000000 0.288514000000 H -2.016586000000 -6.845145000000 -0.457159000000 H -2.938396000000 -3.537212000000 -3.070889000000 H -7.298969000000 1.868990000000 0.089141000000 H -4.566589000000 1.873907000000 -3.251822000000 H -0.423314000000 2.391427000000 -5.147372000000 H 2.033588000000 1.072154000000 -2.623805000000 H -2.285703000000 5.078409000000 -2.359721000000 H -0.154648000000 3.957085000000 0.522285000000 H 2.927814000000 -0.702403000000 4.584862000000 H 0.845380000000 1.497469000000 2.436784000000 H 5.738847000000 -1.644634000000 1.475400000000 H 4.197760000000 0.761800000000 -0.982771000000 H -3.419594000000 -5.858405000000 -2.277503000000 H -6.838246000000 2.346334000000 -2.321219000000 H -2.143175000000 4.099702000000 -4.630929000000 H 0.476579000000 0.344284000000 -5.174611000000 H 2.129889000000 2.381762000000 -5.408408000000 H 3.389618000000 1.348222000000 -4.690419000000 H 3.026184000000 2.940157000000 -3.976157000000 H 0.885341000000 6.018159000000 -0.489935000000 H -0.224363000000 6.432852000000 0.838284000000 H -0.736132000000 6.650009000000 -0.853544000000 H -2.826290000000 5.287382000000 -0.225671000000 H -2.215543000000 4.918439000000 1.397448000000 H 4.873036000000 -1.998518000000 3.771134000000 H 0.270286000000 -0.447840000000 3.947370000000 H 1.184808000000 0.332631000000 5.264187000000 H 2.706950000000 2.367736000000 4.731312000000 H 1.211361000000 3.198325000000 4.230363000000 H 2.610985000000 3.145697000000 3.132220000000 H 6.238504000000 1.651057000000 0.191377000000 H 6.640951000000 0.901463000000 -1.374105000000 H 6.966262000000 0.030174000000 0.142822000000 H 5.558257000000 -1.989951000000 -0.802269000000 H 5.274810000000 -1.038873000000 -2.275575000000 H -0.169567000000 -5.549471000000 0.533388000000 H 1.160719000000 -1.694611000000 -1.620447000000 #Complex 3 FeIII_NH Doublet Fe -0.005960000000 -0.170900000000 0.003922000000 N 1.084381000000 -1.631409000000 0.087372000000 N -1.621429000000 0.013029000000 0.285294000000 C 1.282896000000 1.305787000000 -0.168351000000 C 0.773252000000 -3.080914000000 0.144967000000 C -2.827869000000 0.152699000000 1.076573000000 N 1.150862000000 2.467634000000 -0.920452000000 N 2.442342000000 1.547183000000 0.563745000000 C 0.422376000000 -3.460056000000 1.601212000000 C 2.040311000000 -3.877507000000 -0.267372000000 C -0.349007000000 -3.430464000000 -0.844920000000 C -2.516272000000 1.031349000000 2.311064000000 C -3.270793000000 -1.258908000000 1.550728000000 C -3.972287000000 0.751279000000 0.225395000000 C 2.179232000000 3.374456000000 -0.654351000000 C 0.146599000000 2.745151000000 -1.926900000000 C 2.984529000000 2.801470000000 0.275010000000 C 3.136428000000 0.605109000000 1.415304000000 H 1.245596000000 -3.148955000000 2.261849000000 H 0.284825000000 -4.545669000000 1.725637000000 H -0.490334000000 -2.941824000000 1.927269000000 H 2.347071000000 -3.620504000000 -1.290891000000 H 1.847938000000 -4.960350000000 -0.226418000000 H 2.873528000000 -3.649272000000 0.417203000000 C -1.438483000000 -4.244767000000 -0.499478000000 C -0.258223000000 -2.982808000000 -2.175805000000 H -1.691905000000 0.572715000000 2.874114000000 H -3.384460000000 1.115141000000 2.981780000000 H -2.209774000000 2.040204000000 2.003394000000 H -3.430222000000 -1.917860000000 0.686059000000 H -4.206185000000 -1.199173000000 2.128257000000 H -2.488510000000 -1.698630000000 2.187369000000 C -5.145327000000 1.236805000000 0.832218000000 C -3.896478000000 0.766816000000 -1.176746000000 C 0.263179000000 2.128373000000 -3.196293000000 C -0.847730000000 3.709926000000 -1.645378000000 C 2.714748000000 0.441325000000 2.756722000000 C 4.264567000000 -0.066414000000 0.888131000000 C -2.409330000000 -4.596990000000 -1.447880000000 C -1.220539000000 -3.334052000000 -3.125842000000 C -6.204795000000 1.729983000000 0.062643000000 C -4.956228000000 1.257628000000 -1.949061000000 C -0.669934000000 2.487404000000 -4.180215000000 C 1.397590000000 1.162978000000 -3.527552000000 C -1.745888000000 4.039407000000 -2.674042000000 C -0.966094000000 4.408693000000 -0.293336000000 C 3.439610000000 -0.453754000000 3.558075000000 C 1.552029000000 1.243344000000 3.333646000000 C 4.953892000000 -0.947661000000 1.738656000000 C 4.766498000000 0.147379000000 -0.538009000000 C -2.305261000000 -4.144146000000 -2.765521000000 C -6.114977000000 1.743567000000 -1.334463000000 C -1.662338000000 3.436159000000 -3.927167000000 C 0.979142000000 0.044935000000 -4.497220000000 C 2.613704000000 1.933497000000 -4.088365000000 C -0.427040000000 5.854667000000 -0.361740000000 C -2.413527000000 4.417003000000 0.234891000000 C 4.545962000000 -1.143637000000 3.056914000000 C 0.782431000000 0.494670000000 4.434104000000 C 2.047336000000 2.607664000000 3.864340000000 C 6.136355000000 0.858862000000 -0.536194000000 C 4.836496000000 -1.168459000000 -1.335812000000 H -2.989925000000 0.392696000000 -1.654328000000 H 2.245870000000 4.329654000000 -1.160577000000 H 3.892936000000 3.156412000000 0.747489000000 H 3.853823000000 -1.658850000000 -1.377577000000 H 0.076996000000 -0.474818000000 -4.143892000000 H 1.789447000000 -0.694611000000 -4.584570000000 H 0.576986000000 -2.340434000000 -2.460043000000 H -0.106558000000 1.074151000000 4.724222000000 H -5.243152000000 1.230412000000 1.920114000000 H -2.856024000000 3.411497000000 0.222732000000 H -3.250352000000 -5.227661000000 -1.149686000000 H -1.126332000000 -2.972531000000 -4.152829000000 H -7.104348000000 2.103701000000 0.558056000000 H -4.872714000000 1.259833000000 -3.038612000000 H -0.611492000000 2.024460000000 -5.166599000000 H 1.702191000000 0.677436000000 -2.587731000000 H -2.527673000000 4.777254000000 -2.483965000000 H -0.350696000000 3.849072000000 0.427797000000 H 3.136708000000 -0.611583000000 4.594090000000 H 0.844972000000 1.434033000000 2.509752000000 H 5.825445000000 -1.485121000000 1.358625000000 H 4.051668000000 0.803971000000 -1.054711000000 H -3.060537000000 -4.417930000000 -3.505640000000 H -6.941825000000 2.127446000000 -1.936444000000 H -2.374408000000 3.703542000000 -4.711235000000 H 0.780427000000 0.428752000000 -5.510159000000 H 2.351966000000 2.437748000000 -5.032390000000 H 3.445883000000 1.241471000000 -4.292043000000 H 2.972135000000 2.698291000000 -3.383697000000 H 0.622630000000 5.892758000000 -0.686965000000 H -0.492881000000 6.334758000000 0.627129000000 H -1.019231000000 6.455597000000 -1.069879000000 H -3.058936000000 5.076632000000 -0.365560000000 H -2.433858000000 4.794387000000 1.268946000000 H 5.093600000000 -1.835533000000 3.700880000000 H 0.447810000000 -0.495890000000 4.092594000000 H 1.389012000000 0.359368000000 5.343281000000 H 2.762799000000 2.466119000000 4.690143000000 H 1.200080000000 3.198961000000 4.244973000000 H 2.544905000000 3.195949000000 3.079942000000 H 6.096098000000 1.817461000000 0.002455000000 H 6.463087000000 1.060480000000 -1.567966000000 H 6.905996000000 0.235443000000 -0.054686000000 H 5.554374000000 -1.875637000000 -0.892053000000 H 5.164029000000 -0.966505000000 -2.367245000000 H -1.547660000000 -4.610576000000 0.522315000000 H 1.977946000000 -1.486086000000 0.578226000000 #DippH RH Singlet C 10.181619000000 10.772517000000 13.489726000000 C 8.816398000000 10.831345000000 13.815231000000 C 10.636981000000 10.661247000000 12.165492000000 C 7.883218000000 10.775592000000 12.765993000000 C 8.373677000000 10.953213000000 15.268702000000 C 9.678896000000 10.608393000000 11.138786000000 C 12.130176000000 10.599314000000 11.865350000000 H 6.812401000000 10.818524000000 12.981253000000 C 8.314014000000 10.665184000000 11.439756000000 H 9.292173000000 10.972669000000 15.880952000000 C 7.613683000000 12.269343000000 15.527539000000 C 7.540049000000 9.736963000000 15.718485000000 H 9.995887000000 10.522044000000 10.096246000000 H 12.652884000000 10.661453000000 12.835794000000 C 12.593723000000 11.794851000000 11.009595000000 C 12.527393000000 9.262862000000 11.207436000000 H 7.578507000000 10.622981000000 10.632457000000 H 8.217478000000 13.142612000000 15.238408000000 H 7.358903000000 12.366293000000 16.594637000000 H 6.673784000000 12.304308000000 14.954286000000 H 6.596890000000 9.671031000000 15.153390000000 H 7.285181000000 9.815778000000 16.787047000000 H 8.090880000000 8.796736000000 15.565784000000 H 12.118416000000 11.780098000000 10.016084000000 H 13.684346000000 11.763925000000 10.859315000000 H 12.340795000000 12.751875000000 11.490097000000 H 12.227149000000 8.406570000000 11.829826000000 H 13.617478000000 9.213282000000 11.058228000000 H 12.048958000000 9.147954000000 10.222000000000 H 10.918917000000 10.814861000000 14.299012000000 #DippH RH+ Doublet C 10.242099000000 10.779518000000 13.555750000000 C 8.879589000000 10.831498000000 13.867908000000 C 10.683235000000 10.671459000000 12.232732000000 C 7.915936000000 10.773238000000 12.780748000000 C 8.395769000000 10.946366000000 15.279433000000 C 9.689848000000 10.615315000000 11.172523000000 C 12.138162000000 10.608493000000 11.887591000000 H 6.851052000000 10.814151000000 13.016124000000 C 8.327869000000 10.666466000000 11.455445000000 H 9.278715000000 10.962646000000 15.936475000000 C 7.611003000000 12.270487000000 15.489419000000 C 7.520223000000 9.726086000000 15.672180000000 H 10.025800000000 10.531870000000 10.137529000000 H 12.708533000000 10.675089000000 12.826605000000 C 12.551847000000 11.799953000000 10.982460000000 C 12.486941000000 9.258129000000 11.203663000000 H 7.593896000000 10.623685000000 10.650201000000 H 8.227767000000 13.144152000000 15.238321000000 H 7.320920000000 12.337516000000 16.548070000000 H 6.691305000000 12.305478000000 14.887130000000 H 6.594878000000 9.672897000000 15.079792000000 H 7.234869000000 9.828959000000 16.729226000000 H 8.070390000000 8.783363000000 15.547718000000 H 12.051099000000 11.769275000000 10.003530000000 H 13.635617000000 11.741351000000 10.805282000000 H 12.326577000000 12.762560000000 11.461522000000 H 12.220502000000 8.405908000000 11.843598000000 H 13.570623000000 9.233018000000 11.018178000000 H 11.978491000000 9.142315000000 10.235169000000 H 10.977299000000 10.822576000000 14.362584000000 #DippH R- Singlet C 9.956068000000 10.916396000000 13.359156000000 C 8.573140000000 10.613076000000 13.708795000000 C 10.517480000000 10.644281000000 12.114277000000 C 7.804395000000 10.048771000000 12.607066000000 C 8.035937000000 10.853551000000 14.976309000000 C 9.733000000000 10.056700000000 11.088022000000 C 11.983731000000 10.993856000000 11.864829000000 H 6.744853000000 9.824308000000 12.757699000000 C 8.376641000000 9.781523000000 11.369956000000 C 8.859616000000 11.515124000000 16.053470000000 C 6.576573000000 10.592933000000 15.257099000000 H 10.152982000000 9.844573000000 10.101529000000 H 12.370117000000 11.433599000000 12.802439000000 C 12.152672000000 12.050912000000 10.754546000000 C 12.835054000000 9.745890000000 11.554319000000 H 7.746459000000 9.349016000000 10.582620000000 H 9.853503000000 11.041038000000 16.193764000000 H 8.346097000000 11.463128000000 17.029494000000 H 9.078685000000 12.596611000000 15.876706000000 H 5.870825000000 11.305915000000 14.764680000000 H 6.366517000000 10.653843000000 16.339371000000 H 6.244211000000 9.586820000000 14.926770000000 H 11.792564000000 11.666160000000 9.787003000000 H 13.212163000000 12.335456000000 10.632668000000 H 11.576707000000 12.959811000000 10.987296000000 H 12.747698000000 9.000911000000 12.360160000000 H 13.901141000000 10.008318000000 11.440707000000 H 12.503449000000 9.266522000000 10.619355000000 H 10.596404000000 11.382106000000 14.115851000000 #DippH RHradical Doublet C 9.952691000000 10.917032000000 13.375553000000 C 8.584743000000 10.621870000000 13.673756000000 C 10.523145000000 10.670720000000 12.126474000000 C 7.809272000000 10.051388000000 12.617794000000 C 8.023712000000 10.884017000000 14.962685000000 C 9.718396000000 10.106463000000 11.113531000000 C 11.987745000000 11.008499000000 11.869990000000 H 6.760172000000 9.804501000000 12.787413000000 C 8.373199000000 9.803606000000 11.370298000000 C 8.863102000000 11.479094000000 16.058461000000 C 6.582657000000 10.565682000000 15.248956000000 H 10.138613000000 9.902897000000 10.125810000000 H 12.387493000000 11.427087000000 12.810145000000 C 12.144407000000 12.084653000000 10.777396000000 C 12.814945000000 9.752902000000 11.530299000000 H 7.758167000000 9.366363000000 10.579481000000 H 9.734791000000 10.845830000000 16.306267000000 H 8.279487000000 11.612630000000 16.979068000000 H 9.273666000000 12.466838000000 15.778996000000 H 5.894948000000 11.094951000000 14.564407000000 H 6.309191000000 10.846320000000 16.274828000000 H 6.362639000000 9.488625000000 15.129713000000 H 11.776332000000 11.720719000000 9.805124000000 H 13.203812000000 12.358847000000 10.652631000000 H 11.581882000000 12.995701000000 11.031129000000 H 12.730901000000 8.993419000000 12.322103000000 H 13.879406000000 10.010274000000 11.413067000000 H 12.475626000000 9.296085000000 10.587225000000 H 10.583541000000 11.354137000000 14.153354000000