63
Complex_1
Fe      -0.7557400000     11.6318600000      1.8689900000                 
P       -2.4600700000     12.7317000000      1.1226800000                 
P       -2.0427900000     10.9481800000      3.4615700000                 
C       -2.1118100000     14.3826700000      0.3736300000                 
H       -1.4076000000     14.8565700000      1.0748000000                 
H       -1.5438800000     14.1807600000     -0.5502500000                 
C       -2.1124100000     11.7808200000      6.2538000000                 
H       -2.3151800000     12.8093100000      5.9165000000                 
H       -3.0908500000     11.2942300000      6.3995500000                 
C       -3.3013400000     15.3029800000      0.0818700000                 
H       -4.0011000000     14.8126800000     -0.6135100000                 
H       -3.8632000000     15.4813400000      1.0121000000                 
C       -1.3087700000     11.0604800000      5.1712300000                 
H       -1.0785700000     10.0287900000      5.4857600000                 
H       -0.3554400000     11.5864400000      5.0247100000                 
C       -2.6210200000      9.1893600000      3.4132200000                 
H       -3.0945600000      9.0489300000      2.4292400000                 
H       -1.7123500000      8.5655500000      3.4078200000                 
C        0.5877200000     10.0532000000      2.0950300000                 
C       -2.8551300000     16.6443100000     -0.5068700000                 
H       -2.3126300000     16.4983400000     -1.4531100000                 
H       -2.1805800000     17.1706900000      0.1843100000                 
H       -3.7136700000     17.3013100000     -0.7083000000                 
C       -3.5783600000     13.1121600000      2.5602700000                 
H       -3.0957100000     13.9465200000      3.0868300000                 
H       -4.5733100000     13.4352800000      2.2210700000                 
C       -0.0697500000     10.9136400000      0.0344900000                 
C       -3.6653200000     11.8873600000      3.4768300000                 
H       -4.4274700000     11.1852800000      3.1084700000                 
H       -3.9578300000     12.1662600000      4.4968200000                 
C       -3.5642500000      8.7377700000      4.5314300000                 
H       -3.0775000000      8.8817000000      5.5087100000                 
H       -4.4627200000      9.3752500000      4.5414000000                 
C       -0.2741400000      9.8366200000      0.9613500000                 
C       -3.6202900000     12.0005100000     -0.1287300000                 
C       -4.0148900000     10.5467400000      0.1328100000                 
H       -3.1012200000      9.9596400000      0.3135900000                 
H       -4.6017800000     10.4829900000      1.0623700000                 
C        0.8982400000     11.8036100000      0.6053600000                 
C        1.2955600000     11.2639300000      1.8732500000                 
C       -0.6241400000     10.9930100000     -1.3530000000                 
H       -1.5752200000     10.4525700000     -1.4398100000                 
H        0.0813300000     10.5345600000     -2.0643800000                 
H       -0.7808200000     12.0328300000     -1.6717700000                 
C       -1.3586300000     11.8232000000      7.5853400000                 
H       -1.9344300000     12.3560900000      8.3558400000                 
H       -0.3931200000     12.3367500000      7.4690100000                 
H       -1.1548100000     10.8080000000      7.9589400000                 
C       -4.8156500000      9.9371700000     -1.0188900000                 
H       -4.2346900000      9.9556300000     -1.9536700000                 
H       -5.7462600000     10.4963200000     -1.1981200000                 
H       -5.0861700000      8.8915500000     -0.8127300000                 
C       -3.9821500000      7.2725100000      4.3794800000                 
H       -4.4995000000      7.1071400000      3.4224400000                 
H       -4.6606000000      6.9613300000      5.1867900000                 
H       -3.1056000000      6.6076700000      4.4016900000                 
H        1.9588200000     11.7479100000      2.5831700000                 
H        1.2581600000     12.7260600000      0.1600000000                 
H        0.6852000000      9.4109400000      2.9657700000                 
H       -0.9246100000      8.9807200000      0.8013700000                 
Cl      -0.3654300000     13.5153400000      3.1969800000                 
H       -4.5168000000     12.6382200000     -0.1875200000                 
H       -3.1182500000     12.0776600000     -1.1055600000                 
>
61
Complex_4
Fe       4.9084000000      3.2356100000      4.2594800000                 
P        3.2741900000      3.9619900000      3.0904800000                 
P        3.6773300000      2.1067500000      5.6231400000                 
C        3.5430900000      5.5079900000      2.1173400000                 
H        4.3994100000      6.0069200000      2.5944500000                 
H        3.8753400000      5.2192500000      1.1060100000                 
C        4.6643900000      3.2153000000      8.0757700000                 
H        5.5153500000      3.5890600000      7.4913100000                 
H        3.8996000000      4.0058900000      8.0199300000                 
C        2.3482900000      6.4650300000      2.0361200000                 
H        1.5031400000      5.9698000000      1.5330400000                 
H        2.0054700000      6.6977200000      3.0567600000                 
C        4.1365000000      1.9405800000      7.4201200000                 
H        3.2482200000      1.5738100000      7.9616900000                 
H        4.8935100000      1.1426200000      7.4821000000                 
C        2.9771400000      0.3981400000      5.3665500000                 
H        2.9075200000      0.2490700000      4.2808000000                 
H        3.7509100000     -0.3035200000      5.7237500000                 
C        6.7534200000      2.4106300000      4.7593600000                 
C        2.6935900000      7.7586700000      1.2938900000                 
H        3.0149100000      7.5499200000      0.2621700000                 
H        3.5144800000      8.2941300000      1.7942100000                 
H        1.8297500000      8.4374000000      1.2453700000                 
C        3.1918700000      4.3786200000      4.7972500000                 
C        6.3605100000      3.6115900000      2.8269800000                 
C        2.3705000000      3.4119700000      5.6596600000                 
H        1.3822000000      3.1309700000      5.2569400000                 
H        2.2106700000      3.7863600000      6.6811200000                 
C        1.6336300000      0.0988800000      6.0374000000                 
H        1.7162500000      0.2385000000      7.1267000000                 
H        0.8838000000      0.8311200000      5.6954500000                 
C        6.5334900000      2.2893700000      3.3470000000                 
C        1.7246600000      3.2873100000      2.2979000000                 
H        0.8615800000      3.8688000000      2.6603100000                 
H        1.8279600000      3.5110000000      1.2218600000                 
C        1.4906400000      1.7898800000      2.4869800000                 
H        2.4191800000      1.2501000000      2.2425000000                 
H        1.2898000000      1.5816900000      3.5473400000                 
C        6.4729900000      4.5490600000      3.9043400000                 
C        7.0988300000      1.2864400000      5.6856000000                 
C        6.7203300000      3.8090000000      5.1022900000                 
C        5.0711700000      2.9966300000      9.5347000000                 
H        5.4469300000      3.9244000000      9.9899900000                 
H        5.8656000000      2.2387800000      9.6145900000                 
H        4.2201300000      2.6470400000     10.1390500000                 
C        0.3306600000      1.2638200000      1.6398700000                 
H        0.5197500000      1.4230200000      0.5673900000                 
H       -0.6101300000      1.7771700000      1.8900600000                 
H        0.1765800000      0.1864300000      1.7973700000                 
C        1.1348300000     -1.3171600000      5.7377000000                 
H        1.0146600000     -1.4690700000      4.6544500000                 
H        0.1638400000     -1.5139600000      6.2151700000                 
H        1.8484100000     -2.0721500000      6.1004100000                 
H        6.1618800000      3.8619300000      1.7885100000                 
H        8.1672400000      1.0310700000      5.5963300000                 
H        6.5214400000      0.3796000000      5.4553600000                 
H        6.9140100000      1.5584700000      6.7328300000                 
H        6.5253500000      1.3632900000      2.7799700000                 
H        6.3933600000      5.6296700000      3.8258100000                 
H        6.9141500000      4.2268600000      6.0857900000                 
H        3.2287800000      5.4298200000      5.1051200000              
>
61
Complex_A_Figure2
Fe       2.6895900000      0.4087500000      2.5672600000                 
P        1.0049200000     -0.3801600000      1.5851000000                 
P        1.9452500000      2.3035300000      1.9412300000                 
C        2.4748600000     -0.3945300000      0.6189600000                 
C        3.9906300000      2.9120300000      0.0940700000                 
H        4.4334200000      1.9925900000      0.5069100000                 
H        3.3746000000      2.5900700000     -0.7615900000                 
C        3.1817400000     -1.6789600000      0.2277300000                 
C        3.0927900000      3.5376700000      1.1642900000                 
H        2.5209200000      4.3867400000      0.7549200000                 
H        3.7141700000      3.9362500000      1.9841800000                 
C        1.1134700000      3.3092500000      3.2633000000                 
H        0.2620200000      2.6926000000      3.5952400000                 
H        1.8123100000      3.3270300000      4.1144300000                 
C        4.6957900000      0.4422300000      3.0875900000                 
C        4.6329000000     -1.4323700000     -0.1955000000                 
H        4.6713400000     -0.7341600000     -1.0455800000                 
H        5.1337200000     -2.3634700000     -0.5011700000                 
C       -0.1939000000      0.8586100000      0.8973900000                 
H       -0.6774100000      0.4809400000     -0.0168200000                 
H       -0.9780100000      1.0241100000      1.6518700000                 
C        2.9469100000      0.5093600000      4.6389300000                 
C        0.6016100000      2.1450300000      0.6454100000                 
H       -0.0412600000      3.0363400000      0.6292800000                 
H        1.1067100000      2.0906500000     -0.3292400000                 
C        0.6519400000      4.7293300000      2.9239100000                 
H        1.5227800000      5.3504800000      2.6637900000                 
H        0.0103600000      4.7123200000      2.0279600000                 
C        3.9257700000      1.2982700000      3.9461800000                 
C        0.0853800000     -1.9686900000      1.7207500000                 
H       -0.3282200000     -2.2345600000      0.7337600000                 
H        0.8354800000     -2.7335400000      1.9749500000                 
C       -1.0161900000     -1.9300500000      2.7867700000                 
H       -0.5940100000     -1.5352700000      3.7245700000                 
H       -1.7990800000     -1.2173000000      2.4809700000                 
C        3.0942600000     -0.8466800000      4.1954000000                 
C        4.1724400000     -0.8819700000      3.2549300000                 
C        5.0814600000      3.8664300000     -0.3944200000                 
H        5.7120300000      3.3940700000     -1.1615100000                 
H        5.7361500000      4.1705900000      0.4365600000                 
H        4.6519000000      4.7817300000     -0.8297400000                 
C       -1.6423900000     -3.3037000000      3.0337400000                 
H       -0.8875200000     -4.0199300000      3.3910400000                 
H       -2.0777700000     -3.7127800000      2.1096100000                 
H       -2.4408100000     -3.2520300000      3.7879000000                 
C       -0.1107300000      5.3812000000      4.0809600000                 
H       -1.0096700000      4.8007500000      4.3377500000                 
H       -0.4296200000      6.4031500000      3.8296300000                 
H        0.5160200000      5.4363700000      4.9836900000                 
C        2.3308300000     -2.0303600000      4.7026000000                 
H        1.3103600000     -1.7503000000      4.9965200000                 
H        2.8245800000     -2.4662700000      5.5867600000                 
H        2.2625000000     -2.8196600000      3.9411700000                 
H        5.2057400000     -0.9794500000      0.6248000000                 
H        3.1583500000     -2.3977600000      1.0626000000                 
H        2.6510400000     -2.1712000000     -0.6111100000                 
H        5.5394200000      0.7361000000      2.4712400000                 
H        2.2341800000      0.8656300000      5.3771900000                 
H        4.0810300000      2.3675500000      4.0706100000                 
H        4.5208500000     -1.7748800000      2.7443400000                 
H        2.4884900000      0.3287800000     -0.2079000000
>
61
Complex_B_Figure2 
Fe       4.7611122403      2.6544617060      3.9947213324                 
P        3.2296030531      4.0249530213      3.4621077320                 
P        3.5134155323      2.0584953805      5.6043169195                 
C        3.6537952688      5.8317087113      3.3861246094                 
H        4.1036562985      6.0511446203      4.3687005552                 
H        4.4729807689      5.9276277027      2.6543606606                 
C        3.9567693560      4.1788598624      7.4387503463                 
H        4.4564728810      4.6083887406      6.5556495302                 
H        2.9156528456      4.5398729534      7.4175417065                 
C        2.5388457073      6.8356185171      3.0768564298                 
H        2.1392299687      6.6505517761      2.0677690164                 
H        1.6975382508      6.6831870107      3.7720138919                 
C        3.9650245871      2.6533444225      7.3095635437                 
H        3.3063143222      2.2014194345      8.0687129647                 
H        4.9829331542      2.2696863151      7.4927211302                 
C        3.2772758061      0.2404519691      5.9005853806                 
C        6.3655290201      1.3994822053      4.2280022127                 
C        3.0212028854      8.2859364368      3.1727348541                 
H        3.8456297103      8.4747944466      2.4687387974                 
H        3.3916044981      8.5122253919      4.1839523338                 
H        2.2135110487      8.9962728263      2.9434003667                 
C        1.7980888575      4.0200947705      4.6714960155                 
H        1.9823142911      4.8370900445      5.3844497008                 
H        0.8492563817      4.2416126704      4.1604666784                 
C        5.4217285852      1.8033970125      2.1490564826                 
C        1.7604235747      2.6751676345      5.4013433024                 
H        1.2441711588      1.9207122933      4.7884058294                 
H        1.2321016984      2.7409075493      6.3647100893                 
C        2.2710433383     -0.2015366901      6.9670855860                 
H        2.5652037965      0.1976788481      7.9499033647                 
H        1.2819050103      0.2292663074      6.7442894069                 
C        5.5564831206      0.8388810075      3.1925336282                 
C        2.3862632366      3.7640713756      1.8252575035                 
H        1.6438036839      4.5574120106      1.6417095190                 
H        3.1713224342      3.8681334164      1.0574343577                 
C        1.7327242563      2.3844470904      1.7195390427                 
H        2.4598744633      1.6260779925      2.0517656240                 
H        0.8887740465      2.3254613177      2.4270000325                 
C        6.4082824236      3.7862424268      4.8285820276                 
C        6.1437621228      2.9802613370      2.5165360170                 
C        6.6850774670      2.7737487281      3.8553534068                 
C        4.6391232077      4.6695942287      8.7168082531                 
H        4.6070479646      5.7661482605      8.7949499343                 
H        5.6959556467      4.3632888913      8.7366461440                 
H        4.1562656420      4.2543647452      9.6146115345                 
C        1.2376468989      2.0666369899      0.3075538896                 
H        2.0709056735      2.0773524247     -0.4115811051                 
H        0.4971953124      2.8058830455     -0.0340357896                 
H        0.7670809322      1.0737038133      0.2598024666                 
C        2.1537827108     -1.7259739446      7.0547695904                 
H        1.8295497284     -2.1530734421      6.0937958078                 
H        1.4264532566     -2.0312696229      7.8210443841                 
H        3.1222889718     -2.1821587392      7.3096188750                 
H        4.2775092453     -0.1659271133      6.1250594760                 
H        2.9972995394     -0.1744374175      4.9186647178                 
H        6.2141356881      3.9017640547      1.9455398508                 
H        4.8803040525      1.6531570444      1.2189780558                 
H        5.1347469470     -0.1622977837      3.1827699276                 
H        6.6288049466      0.9295628459      5.1714584264                 
H        6.4769141424      4.8350115327      4.5332041432                 
H        6.6484634963      3.5846942363      5.8744909823                    
>
8
Phosphoric_acid_NMR_standard
P        0.4403900000     -2.9090000000     -1.5915600000                 
O        0.0517000000     -2.3212800000     -2.8827700000                 
O        1.6410000000     -2.1310100000     -0.8286200000                 
H        1.6618200000     -1.2003900000     -1.1186300000                 
O       -0.7670600000     -3.0037300000     -0.5453400000                 
H       -0.5021900000     -3.3948600000      0.3072900000                 
O        0.9830300000     -4.4236200000     -1.5599300000                 
H        1.6882200000     -4.5680700000     -2.2165500000                 
>
17
TMS_NMR_standard
Si      -0.5542200000     -2.9430600000      0.7387200000                 
C       -0.7973200000     -1.0883400000      0.4932400000                 
H       -0.1457900000     -0.5089700000      1.1644300000                 
H       -1.8369300000     -0.7925600000      0.6992600000                 
H       -0.5637500000     -0.7892700000     -0.5395700000                 
C        1.2405500000     -3.3965900000      0.3745400000                 
H        1.5141100000     -3.1425300000     -0.6604900000                 
H        1.4135600000     -4.4746500000      0.5106800000                 
H        1.9299900000     -2.8604200000      1.0437500000                 
C       -0.9677600000     -3.4015500000      2.5215000000                 
H       -0.3187200000     -2.8663200000      3.2306600000                 
H       -0.8351700000     -4.4798800000      2.6955000000                 
H       -2.0103500000     -3.1493400000      2.7665800000                 
C       -1.6918700000     -3.8872100000     -0.4334300000                 
H       -1.4756000000     -3.6397800000     -1.4835000000                 
H       -2.7483000000     -3.6452700000     -0.2435700000                 
H       -1.5714200000     -4.9744200000     -0.3145900000                 
>
