50
1,1-fc[B(mu-pzMe)2BH]+, [2Me]+
Fe   -2.1715344    0.0362188   -0.2059518 
B     0.9055114    0.0401160   -1.5080436 
H     1.5303697    0.0673881   -2.5248481 
B    -0.0960115   -0.0311292    0.9567791 
N     1.2949903    1.2330844   -0.5742637 
N     0.7081727    1.2040340    0.6617392 
C     1.0707664    2.3118429    1.3514681 
C     1.8910594    3.0632262    0.5190089 
H     2.3591942    4.0026383    0.7596059 
C     2.0112480    2.3602410   -0.6837315 
N     1.2629932   -1.2236731   -0.6587045 
N     0.6747591   -1.2642407    0.5762643 
C     1.0058849   -2.4265448    1.1877073 
C     1.8074600   -3.1403409    0.3056747 
H     2.2500944   -4.1061889    0.4811820 
C     1.9486878   -2.3596587   -0.8457440 
C    -0.6919932    0.0669261   -1.6776232 
C    -1.5643230   -1.0637812   -1.8260855 
H    -1.2593841   -2.0983134   -1.7889641 
C    -2.8973057   -0.6044485   -2.0076230 
H    -3.7734692   -1.2224377   -2.1237888 
C    -2.8778535    0.8193080   -1.9583590 
H    -3.7369647    1.4672872   -2.0304289 
C    -1.5330232    1.2285526   -1.7468420 
H    -1.2000729    2.2492911   -1.6380487 
C    -1.4302261   -0.0374751    1.6450483 
C    -2.2982527   -1.1805760    1.4174708 
H    -1.9924572   -2.2134067    1.4081754 
C    -3.5932784   -0.7042438    1.1181860 
H    -4.4444166   -1.3118721    0.8554960 
C    -3.5748762    0.7199031    1.1675000 
H    -4.4098485    1.3660328    0.9485687 
C    -2.2683040    1.1408430    1.4982401 
H    -1.9362906    2.1637666    1.5616357 
C     0.6445973    2.5621535    2.7569889 
H    -0.0794086    3.3787419    2.8032691 
H     0.1897312    1.6768253    3.1984999 
H     1.5042380    2.8545399    3.3605941 
C     2.7492684    2.7138318   -1.9273273 
H     3.4143867    3.5538616   -1.7385102 
H     3.3370202    1.8690694   -2.2868635 
H     2.0552960    2.9958222   -2.7221625 
C     0.5699245   -2.7619817    2.5723624 
H    -0.1738811   -3.5618712    2.5614541 
H     1.4204536   -3.1159774    3.1555262 
H     0.1350013   -1.8983073    3.0730425 
C     2.6778367   -2.6477803   -2.1112246 
H     3.3440639   -3.4965135   -1.9710123 
H     1.9777182   -2.8893960   -2.9139400 
H     3.2624476   -1.7853878   -2.4313969

51
1,1-fc[B(H)(mu-pzMe)]2, [2Me]
Fe    0.0297242   -2.2845082    0.0000000 
B    -0.0079859    0.5911832    1.4822394 
H    -0.0154261    1.1559801    2.5584896 
B    -0.0079859    0.5911832   -1.4822394 
H    -0.0154261    1.1559801   -2.5584896 
N    -1.2598304    1.0768815    0.6806671 
N    -1.2598304    1.0768815   -0.6806671 
C    -2.4785823    1.4577443   -1.1206993 
C    -3.2796430    1.7034723    0.0000000 
H    -4.3139975    2.0275282    0.0000000 
C    -2.4785823    1.4577443    1.1206993 
N     1.2306477    1.1096945    0.6806365 
N     1.2306477    1.1096945   -0.6806365 
C     2.4392757    1.5214641   -1.1207324 
C     3.2338454    1.7874949    0.0000000 
H     4.2596154    2.1377733    0.0000000 
C     2.4392757    1.5214641    1.1207324 
C     0.0132123   -1.0017970    1.5944619 
C     1.1757259   -1.8543565    1.6231639 
H     2.2073583   -1.5142943    1.5707129 
C     0.7590084   -3.2261496    1.6611495 
H     1.4111005   -4.0951652    1.6644972 
C    -0.6732502   -3.2452067    1.6618097 
H    -1.3021121   -4.1311613    1.6660932 
C    -1.1262394   -1.8849297    1.6242701 
H    -2.1665638   -1.5722196    1.5731433 
C     0.0132123   -1.0017970   -1.5944619 
C     1.1757259   -1.8543565   -1.6231639 
H     2.2073583   -1.5142943   -1.5707129 
C     0.7590084   -3.2261496   -1.6611495 
H     1.4111005   -4.0951652   -1.6644972 
C    -0.6732502   -3.2452067   -1.6618097 
H    -1.3021121   -4.1311613   -1.6660932 
C    -1.1262394   -1.8849297   -1.6242701 
H    -2.1665638   -1.5722196   -1.5731433 
C    -2.8068848    1.5592135   -2.5703746 
H    -2.1418207    2.2694472   -3.0805431 
H    -2.6914429    0.5909942   -3.0769375 
H    -3.8423115    1.8959516   -2.6950688 
C    -2.8068848    1.5592135    2.5703746 
H    -2.1418207    2.2694472    3.0805431 
H    -3.8423115    1.8959516    2.6950688 
H    -2.6914429    0.5909942    3.0769375 
C     2.7647031    1.6313851   -2.5704185 
H     2.6761871    0.6601506   -3.0765549 
H     2.0800783    2.3225948   -3.0808532 
H     3.7903805    1.9967157   -2.6952267 
C     2.7647031    1.6313851    2.5704185 
H     2.6761871    0.6601506    3.0765549 
H     3.7903805    1.9967157    2.6952267 
H     2.0800783    2.3225948    3.0808532

73
[2Me.OPEt3]+
Fe    2.8110937    0.8128190   -0.2490258 
B    -0.3591031    0.1558048    0.0279072 
B     0.4820303    2.9731352    0.0259727 
H     0.2235542    4.1569871    0.0735684 
N    -0.8045407    1.0945236   -1.1705616 
N    -0.3308019    2.3804936   -1.1653413 
C    -0.6838177    2.9962993   -2.3112014 
C    -1.4055787    2.0796270   -3.0800016 
H    -1.8473441    2.2531761   -4.0544985 
C    -1.4727110    0.9004434   -2.3409687 
N    -0.5904196    1.0312509    1.3268350 
N    -0.1308947    2.3227077    1.3014475 
C    -0.3283561    2.8957808    2.5053997 
C    -0.9370622    1.9477992    3.3311240 
H    -1.2428872    2.0833723    4.3621318 
C    -1.0992293    0.7932278    2.5681107 
C     1.1397616   -0.3216700   -0.1404967 
C     2.0763809   -0.6647248    0.9095719 
H     1.8951127   -0.5579239    1.9764579 
C     3.3122860   -1.0884788    0.3179803 
H     4.2104730   -1.3813156    0.8537344 
C     3.1683443   -1.0093119   -1.1062914 
H     3.9378319   -1.2336902   -1.8391602 
C     1.8453313   -0.5327056   -1.3895171 
H     1.4460203   -0.3313056   -2.3812543 
C     2.0432539    2.6875238   -0.1053272 
C     2.9682735    2.4308519    0.9701375 
H     2.7204416    2.4243378    2.0287404 
C     4.2516834    2.1088820    0.4220412 
H     5.1400405    1.8396640    0.9856531 
C     4.1455085    2.1740979   -1.0033510 
H     4.9389071    1.9637029   -1.7142837 
C     2.7973305    2.5362805   -1.3243849 
H     2.3970400    2.6223120   -2.3315266 
P    -1.2621433   -2.5721706   -0.0633782 
O    -1.3328238   -1.0120559    0.0954860 
C    -0.0042619   -3.1620187   -1.2247555 
H    -0.1250642   -2.5925285   -2.1559936 
H     0.9707039   -2.8624045   -0.8165814 
C    -0.0736739   -4.6722676   -1.4840198 
H    -1.0285399   -4.9773811   -1.9301235 
H     0.0818161   -5.2558957   -0.5678285 
H     0.7218063   -4.9509297   -2.1859043 
C    -1.0108748   -3.4764639    1.4927178 
H    -1.7702609   -3.1175753    2.2004961 
H    -1.2970879   -4.5108219    1.2414455 
C     0.3932076   -3.4425871    2.0954631 
H     0.7105237   -2.4242634    2.3418238 
H     1.1414062   -3.8562993    1.4085532 
H     0.4124505   -4.0411889    3.0143938 
C    -2.9040876   -3.0834019   -0.6454124 
H    -2.9723243   -2.8169061   -1.7091371 
H    -2.9252066   -4.1818754   -0.5942342 
C    -4.0591193   -2.4703654    0.1528445 
H    -4.0309900   -1.3744623    0.1167609 
H    -4.0373901   -2.7780216    1.2061810 
H    -5.0167880   -2.8012800   -0.2667439 
C    -0.3320251    4.4127038   -2.6043372 
H     0.7522040    4.5786300   -2.5569905 
H    -0.6841683    4.6836877   -3.6052620 
H    -0.7928149    5.0920715   -1.8739246 
C    -2.1902913   -0.3425197   -2.7359862 
H    -2.6353015   -0.1949558   -3.7262787 
H    -1.5200789   -1.2090232   -2.8039432 
H    -2.9973414   -0.5808064   -2.0325850 
C     0.0572769    4.3030793    2.7992998 
H    -0.1477762    4.5323293    3.8503154 
H     1.1231778    4.4793188    2.6029549 
H    -0.5057259    5.0060032    2.1699474 
C    -1.7321315   -0.4741181    3.0263927 
H    -2.5416880   -0.7931622    2.3595223 
H    -1.0004718   -1.2878736    3.1032299 
H    -2.1520744   -0.3161738    4.0259696

51
[2Me-F]
Fe    2.2530756   -0.0114970   -0.0293580 
B    -0.5977200   -1.4982500    0.0089402 
F    -1.2801973   -2.7309359    0.0190189 
B    -0.6250830    1.4797217    0.0079462 
H    -1.1805244    2.5597835    0.0146597 
N    -1.1156397   -0.6793367   -1.2441605 
N    -1.1436241    0.6821458   -1.2281341 
C    -1.5289294    1.1294794   -2.4423163 
C    -1.7517278    0.0142350   -3.2559881 
H    -2.0750097    0.0190723   -4.2906158 
C    -1.4830348   -1.1131118   -2.4722797 
N    -1.0817008   -0.6781086    1.2747478 
N    -1.1108743    0.6833937    1.2580130 
C    -1.4654834    1.1317758    2.4811259 
C    -1.6670403    0.0172897    3.3013161 
H    -1.9641677    0.0230563    4.3437573 
C    -1.4177326   -1.1107157    2.5122953 
C     0.9913203   -1.6186811   -0.0132619 
C     1.8758139   -1.6392983    1.1271044 
H     1.5641951   -1.5935721    2.1676238 
C     3.2340617   -1.6652854    0.6715628 
H     4.1210045   -1.6605571    1.2989165 
C     3.2139738   -1.6635820   -0.7606640 
H     4.0830615   -1.6569304   -1.4125232 
C     1.8435399   -1.6365030   -1.1779872 
H     1.5031008   -1.5879428   -2.2093003 
C     0.9698863    1.5837197   -0.0130447 
C     1.8518915    1.6136846    1.1269935 
H     1.5385037    1.5634695    2.1670988 
C     3.2120907    1.6501843    0.6745056 
H     4.0979844    1.6525641    1.3033984 
C     3.1936853    1.6497496   -0.7578279 
H     4.0632302    1.6513806   -1.4091579 
C     1.8223315    1.6129105   -1.1753551 
H     1.4825345    1.5616412   -2.2070694 
C    -1.6502057    2.5807140   -2.7560580 
H    -0.6870012    3.0974773   -2.6439830 
H    -1.9968478    2.7106342   -3.7875260 
H    -2.3610409    3.0760776   -2.0806438 
C    -1.5628864   -2.5538433   -2.8479078 
H    -0.6436471   -3.0915733   -2.5823679 
H    -2.3869209   -3.0578428   -2.3266604 
H    -1.7233240   -2.6400891   -3.9289356 
C    -1.5794457    2.5832640    2.7965056 
H    -2.3073229    3.0777581    2.1388657 
H    -1.8998201    2.7139419    3.8363286 
H    -0.6195687    3.1003558    2.6596474 
C    -1.4878253   -2.5510181    2.8914648 
H    -2.3243249   -3.0558192    2.3912415 
H    -0.5752875   -3.0888642    2.6038155 
H    -1.6213269   -2.6361223    3.9762333

38
1,1-fc[B(mu-pz)2BH]+, [2]+
Fe   -1.6001917    0.0247605   -0.0817994 
B     1.4718450    0.0285689   -1.4046540 
H     2.1119682    0.0549453   -2.4227841 
B     0.4429004   -0.0421563    1.0617859 
N     1.8556936    1.2220650   -0.4628251 
N     1.2585326    1.1933498    0.7647019 
C     1.5856001    2.3228098    1.4354491 
H     1.2371982    2.4840341    2.4496449 
C     2.4027799    3.0968286    0.6171880 
H     2.8446917    4.0569306    0.8534244 
C     2.5487154    2.3659330   -0.5682570 
H     3.0971959    2.5914054   -1.4762749 
N     1.8220786   -1.2367355   -0.5475466 
N     1.2249306   -1.2760386    0.6796829 
C     1.5190029   -2.4581873    1.2701148 
H     1.1658420   -2.6793614    2.2712466 
C     2.3140362   -3.1968051    0.3991608 
H     2.7279170   -4.1832528    0.5680311 
C     2.4815111   -2.3902635   -0.7330857 
H     3.0231437   -2.5682714   -1.6556445 
C    -0.1295454    0.0567336   -1.5779564 
C    -1.0052123   -1.0797904   -1.7192587 
H    -0.6978699   -2.1216555   -1.6931049 
C    -2.3464784   -0.6183318   -1.8843747 
H    -3.2284653   -1.2412787   -1.9980471 
C    -2.3265166    0.8130254   -1.8342237 
H    -3.1908903    1.4665665   -1.9030048 
C    -0.9731007    1.2244375   -1.6385835 
H    -0.6369901    2.2529611   -1.5395042 
C    -0.8790426   -0.0498248    1.7825375 
C    -1.7466401   -1.1993368    1.5522791 
H    -1.4405177   -2.2406199    1.5526293 
C    -3.0444124   -0.7188055    1.2345485 
H    -3.8993949   -1.3303486    0.9632436 
C    -3.0257997    0.7117963    1.2845648 
H    -3.8642704    1.3629551    1.0577022 
C    -1.7164105    1.1351562    1.6344265 
H    -1.3838344    2.1658013    1.7085676 

39
1,1-fc[B(H)(mu-pz)]2, [2]
Fe    0.0000000    0.0000000    1.7999814 
B     0.0000000    1.4907018   -1.0700667 
H     0.0000000    2.5623364   -1.6441900 
B     0.0000000   -1.4907018   -1.0700667 
H     0.0000000   -2.5623364   -1.6441900 
N    -1.2402725    0.6773963   -1.5823862 
N    -1.2402725   -0.6773963   -1.5823862 
C    -2.4398640   -1.1071789   -2.0145592 
H    -2.6324361   -2.1703468   -2.1029956 
C    -3.2433228    0.0000000   -2.2933483 
H    -4.2608478    0.0000000   -2.6635951 
C    -2.4398640    1.1071789   -2.0145592 
H    -2.6324361    2.1703468   -2.1029956 
N     1.2402725    0.6773963   -1.5823862 
N     1.2402725   -0.6773963   -1.5823862 
C     2.4398640   -1.1071789   -2.0145592 
H     2.6324361   -2.1703468   -2.1029956 
C     3.2433228    0.0000000   -2.2933483 
H     4.2608478    0.0000000   -2.6635951 
C     2.4398640    1.1071789   -2.0145592 
H     2.6324361    2.1703468   -2.1029956 
C     0.0000000    1.5923992    0.5196412 
C     1.1519642    1.6231492    1.3862281 
H     2.1878914    1.5787741    1.0588299 
C     0.7161303    1.6621186    2.7516129 
H     1.3566980    1.6669905    3.6290542 
C    -0.7161303    1.6621186    2.7516129 
H    -1.3566980    1.6669905    3.6290542 
C    -1.1519642    1.6231492    1.3862281 
H    -2.1878914    1.5787741    1.0588299 
C     0.0000000   -1.5923992    0.5196412 
C     1.1519642   -1.6231492    1.3862281 
H     2.1878914   -1.5787741    1.0588299 
C     0.7161303   -1.6621186    2.7516129 
H     1.3566980   -1.6669905    3.6290542 
C    -0.7161303   -1.6621186    2.7516129 
H    -1.3566980   -1.6669905    3.6290542 
C    -1.1519642   -1.6231492    1.3862281 
H    -2.1878914   -1.5787741    1.0588299 

61
[2.OPEt3]+
Fe    2.6386631    1.2073942   -0.3332086 
B    -0.4386372    0.4934340    0.0269160 
B     0.2713198    3.3707408    0.0873518 
H    -0.0005708    4.5472371    0.1802399 
N    -0.9106832    1.4577635   -1.1183723 
N    -0.5805089    2.7733528   -1.0868327 
C    -1.0347076    3.3546043   -2.2102312 
H    -0.8820743    4.4161708   -2.3693407 
C    -1.6714207    2.3913894   -2.9964296 
H    -2.1515605    2.5370221   -3.9559399 
C    -1.5751440    1.2092118   -2.2669477 
H    -1.9498671    0.2162725   -2.4833760 
N    -0.6022088    1.3294341    1.3446955 
N    -0.2827403    2.6479986    1.3634826 
C    -0.4678090    3.1151854    2.6097203 
H    -0.2768645    4.1595090    2.8290550 
C    -0.9158111    2.0732308    3.4248714 
H    -1.1655047    2.1211629    4.4773702 
C    -0.9948937    0.9659026    2.5844254 
H    -1.3246728   -0.0459420    2.7838773 
C     1.0355434   -0.0164670   -0.2028961 
C     2.0198079   -0.3413960    0.8091129 
H     1.8699775   -0.2810549    1.8843346 
C     3.2540774   -0.6835839    0.1655325 
H     4.1829037   -0.9437434    0.6644360 
C     3.0587781   -0.5769879   -1.2496895 
H     3.8134976   -0.7441649   -2.0124762 
C     1.7052942   -0.1664309   -1.4795762 
H     1.2657405    0.0370525   -2.4535023 
C     1.8221201    3.0675275   -0.1124699 
C     2.7918236    2.8045132    0.9208867 
H     2.5872760    2.7767224    1.9882644 
C     4.0610721    2.5319463    0.3165134 
H     4.9769818    2.2736293    0.8395911 
C     3.8987402    2.6292404   -1.1016897 
H     4.6694041    2.4582109   -1.8472559 
C     2.5305093    2.9617488   -1.3627815 
H     2.0909317    3.0742898   -2.3506855 
P    -1.5538077   -2.1467407   -0.0191494 
O    -1.4929291   -0.5880077    0.1052315 
C    -0.2399427   -2.8570590   -1.0370462 
H    -0.2924860   -2.3538219   -2.0138258 
H     0.7150960   -2.5461501   -0.5905976 
C    -0.3356097   -4.3814712   -1.1807939 
H    -1.2685192   -4.6993378   -1.6630702 
H    -0.2578750   -4.8907028   -0.2118022 
H     0.4941650   -4.7362143   -1.8040008 
C    -1.5196511   -2.9144586    1.6213458 
H    -2.2993028   -2.4079341    2.2109065 
H    -1.8627244   -3.9518611    1.4839238 
C    -0.1597907   -2.8695960    2.3238370 
H     0.2088599   -1.8437321    2.4370391 
H     0.6019935   -3.4323321    1.7704515 
H    -0.2442522   -3.3136913    3.3230044 
C    -3.1577058   -2.5083231   -0.7765352 
H    -3.0932537   -2.1504175   -1.8162028 
H    -3.2563674   -3.6031520   -0.8269585 
C    -4.3439659   -1.8706499   -0.0455131 
H    -4.2299937   -0.7823223    0.0229770 
H    -4.4591833   -2.2705951    0.9699798 
H    -5.2715367   -2.0835564   -0.5901760

39
[2-F]
Fe    1.7955278   -0.0041097    0.0000000 
B    -1.0524733   -1.4921918    0.0000000 
F    -1.7387045   -2.7164960    0.0000000 
B    -1.0733632    1.5053235    0.0000000 
H    -1.6353040    2.5822341    0.0000000 
N    -1.5675454   -0.6583926   -1.2449813 
N    -1.5901949    0.6950904   -1.2389282 
C    -2.0320068    1.1193073   -2.4371252 
H    -2.1326757    2.1812431   -2.6300570 
C    -2.2984760    0.0087034   -3.2404997 
H    -2.6732779    0.0049203   -4.2563446 
C    -1.9972616   -1.0965391   -2.4425666 
H    -2.0722084   -2.1610437   -2.6325278 
N    -1.5675454   -0.6583926    1.2449813 
N    -1.5901949    0.6950904    1.2389282 
C    -2.0320068    1.1193073    2.4371252 
H    -2.1326757    2.1812431    2.6300570 
C    -2.2984760    0.0087034    3.2404997 
H    -2.6732779    0.0049203    4.2563446 
C    -1.9972616   -1.0965391    2.4425666 
H    -2.0722084   -2.1610437    2.6325278 
C     0.5325912   -1.6063513    0.0000000 
C     1.3989572   -1.6291961    1.1536282 
H     1.0713548   -1.5886452    2.1893342 
C     2.7627108   -1.6600625    0.7161613 
H     3.6408230   -1.6576224    1.3556830 
C     2.7627108   -1.6600625   -0.7161613 
H     3.6408230   -1.6576224   -1.3556830 
C     1.3989572   -1.6291961   -1.1536282 
H     1.0713548   -1.5886452   -2.1893342 
C     0.5181024    1.5919087    0.0000000 
C     1.3841003    1.6208675    1.1521230 
H     1.0561285    1.5784408    2.1878665 
C     2.7493357    1.6557524    0.7161794 
H     3.6270481    1.6570176    1.3563009 
C     2.7493357    1.6557524   -0.7161794 
H     3.6270481    1.6570176   -1.3563009 
C     1.3841003    1.6208675   -1.1521230 
H     1.0561285    1.5784408   -2.1878665

38
1,1-rc[B(mu-pz)2BH]+, [2-Ru]+
Ru   -1.6219370    0.0967031    0.0000000 
B     1.4878410    1.4239401    0.0000000 
H     2.1874793    2.4033608    0.0000000 
B     0.4082315   -1.0611369    0.0000000 
N     1.8160522    0.5085300    1.2300991 
N     1.2191451   -0.7196021    1.2329787 
C     1.5367719   -1.3551473    2.3839202 
H     1.1886133   -2.3648401    2.5714159 
C     2.3450232   -0.5133049    3.1427252 
H     2.7778463   -0.7208281    4.1135001 
C     2.4986689    0.6481360    2.3776745 
H     3.0488607    1.5609633    2.5779932 
N     1.8160522    0.5085300   -1.2300991 
N     1.2191451   -0.7196021   -1.2329787 
C     1.5367719   -1.3551473   -2.3839202 
H     1.1886133   -2.3648401   -2.5714159 
C     2.3450232   -0.5133049   -3.1427252 
H     2.7778463   -0.7208281   -4.1135001 
C     2.4986689    0.6481360   -2.3776745 
H     3.0488607    1.5609633   -2.5779932 
C    -0.0988804    1.7036606    0.0000000 
C    -0.9533916    1.8357803   -1.1550021 
H    -0.6301542    1.7831265   -2.1905943 
C    -2.2993882    2.0536436   -0.7169250 
H    -3.1656399    2.1903800   -1.3569460 
C    -2.2993882    2.0536436    0.7169250 
H    -3.1656399    2.1903800    1.3569460 
C    -0.9533916    1.8357803    1.1550021 
H    -0.6301542    1.7831265    2.1905943 
C    -0.8686110   -1.8841647    0.0000000 
C    -1.7323945   -1.7351599   -1.1698890 
H    -1.4162555   -1.7817376   -2.2069720 
C    -3.0533018   -1.4588737   -0.7169304 
H    -3.9149189   -1.2694256   -1.3495644 
C    -3.0533018   -1.4588737    0.7169304 
H    -3.9149189   -1.2694256    1.3495644 
C    -1.7323945   -1.7351599    1.1698890 
H    -1.4162555   -1.7817376    2.2069720 

38
1,1-oc[B(mu-pz)2BH]+, [2-Os]+
Os   -1.6286734    0.0961787    0.0000000 
B     1.4853224    1.4292532    0.0000000 
H     2.1938577    2.4022552    0.0000000 
B     0.3883741   -1.0483972    0.0000000 
N     1.8065458    0.5115328    1.2302799 
N     1.2126344   -0.7179626    1.2319474 
C     1.5419039   -1.3584435    2.3757823 
H     1.1969604   -2.3696221    2.5612088 
C     2.3549755   -0.5186280    3.1327306 
H     2.7962537   -0.7304023    4.0987417 
C     2.4999837    0.6464760    2.3726220 
H     3.0521974    1.5583424    2.5715502 
N     1.8065458    0.5115328   -1.2302799 
N     1.2126344   -0.7179626   -1.2319474 
C     1.5419039   -1.3584435   -2.3757823 
H     1.1969604   -2.3696221   -2.5612088 
C     2.3549755   -0.5186280   -3.1327306 
H     2.7962537   -0.7304023   -4.0987417 
C     2.4999837    0.6464760   -2.3726220 
H     3.0521974    1.5583424   -2.5715502 
C    -0.0991398    1.7290667    0.0000000 
C    -0.9534001    1.8568948   -1.1567831 
H    -0.6288657    1.8085439   -2.1918883 
C    -2.3036472    2.0723854   -0.7183160 
H    -3.1682107    2.2135996   -1.3593768 
C    -2.3036472    2.0723854    0.7183160 
H    -3.1682107    2.2135996    1.3593768 
C    -0.9534001    1.8568948    1.1567831 
H    -0.6288657    1.8085439    2.1918883 
C    -0.8743414   -1.9077204    0.0000000 
C    -1.7380785   -1.7543724   -1.1725309 
H    -1.4235931   -1.8104167   -2.2095070 
C    -3.0616359   -1.4729676   -0.7182757 
H    -3.9239005   -1.2856711   -1.3504745 
C    -3.0616359   -1.4729676    0.7182757 
H    -3.9239005   -1.2856711    1.3504745 
C    -1.7380785   -1.7543724    1.1725309 
H    -1.4235931   -1.8104167    2.2095070 

38
PMAFc-BH2_+1
Fe    0.1301142    0.6967341    0.0263220 
B    -2.0176595    1.8481613    0.6847494 
H    -2.7919341    1.7946657   -0.2206165 
H    -2.2593089    1.6119910    1.8277426 
N    -0.7097535    2.4426821    0.3970301 
C    -2.5881351   -1.1826562    0.5277253 
H    -2.8068932   -2.2620597    0.4890484 
H    -3.2562776   -0.6895811   -0.1868095 
C    -1.1467805   -0.9861935    0.1935212 
C    -0.0515095   -1.0541481    1.1267013 
C     1.1731218   -1.0311340    0.3702809 
C     2.5492670   -1.1754765    0.9276515 
H     2.8194271   -2.2417581    0.9796672 
H     2.6245090   -0.7720223    1.9446751 
H     3.3021701   -0.6821405    0.3011764 
C    -0.1757103   -1.2215700    2.6041291 
H    -0.2674901   -2.2889213    2.8586214 
H    -1.0652910   -0.7144559    2.9976427 
H     0.7028664   -0.8347814    3.1342313 
C    -0.1969330    2.4469560   -0.9295656 
H    -0.8591595    2.6185457   -1.7699752 
C     1.1998723    2.2754290   -0.8561399 
H     1.8737400    2.2240662   -1.7045511 
C     0.3806467    2.2529234    1.2899197 
H     0.2169032    2.2586020    2.3612712 
C     1.5587922    2.1552103    0.5223696 
H     2.5566855    1.9962868    0.9170017 
H    -2.8370186   -0.8364305    1.5366130 
C    -0.6037939   -0.8620189   -1.1339218 
C     0.8313985   -0.9121419   -1.0291673 
C     1.7937915   -0.9128101   -2.1690804 
H     1.9699827   -1.9464796   -2.5056236 
H     1.4112007   -0.3524396   -3.0307054 
H     2.7680935   -0.4948706   -1.8873825 
C    -1.3973883   -0.7954147   -2.3959591 
H    -1.6424899   -1.8110528   -2.7439890 
H    -2.3454041   -0.2621610   -2.2524624 
H    -0.8436519   -0.2995355   -3.2021418 

47
Fc-py(BPh)_+1
Fe    1.4695558    1.6518483    0.0283460 
C     1.4753541    0.0786187   -1.2486568 
N    -0.2829116   -1.1732022   -0.4641466 
B    -0.8708034    0.2099431   -0.8062043 
C     0.3054898    0.9178679   -1.4719608 
C     0.7916338    2.2251959   -1.8114353 
H     0.1910021    3.1059132   -2.0156882 
C     2.2226968    2.1769679   -1.8169729 
H     2.8816895    3.0158418   -2.0198489 
C     2.6586184    0.8605678   -1.4475776 
H     3.6903324    0.5450646   -1.3351915 
C     0.7719576    3.0458348    1.3672068 
H     0.0882181    3.8551580    1.1318264 
C     2.1998334    3.0961251    1.2880073 
H     2.7905972    3.9499706    0.9713858 
C     2.7101912    1.8102831    1.6584585 
H     3.7565476    1.5219128    1.6796493 
C     1.5968622    0.9692848    1.9803492 
H     1.6511546   -0.0722181    2.2846587 
C     0.4023290    1.7321690    1.8064036 
H    -0.6146426    1.3804249    1.9545855 
C     1.8177021   -2.3598325   -0.4197511 
C     1.1131429   -3.4645231    0.0657506 
H     1.6657396   -4.3825326    0.2782297 
C    -0.2793645   -3.4479567    0.2701236 
C    -0.9453335   -2.2630262   -0.0121364 
H    -2.0228785   -2.1562092    0.0957094 
C     3.2989463   -2.3934408   -0.6485281 
H     3.7046243   -3.3936465   -0.4607916 
H     3.8147540   -1.6868250    0.0181593 
H     3.5479298   -2.1081341   -1.6800942 
C    -1.0194479   -4.6578968    0.7589478 
H    -2.0910198   -4.4568057    0.8732145 
H    -0.6285747   -4.9921841    1.7298710 
H    -0.9043803   -5.4963307    0.0576923 
C    -2.3029060    0.6569109   -0.4846695 
C    -3.0254184    0.2408227    0.6563996 
H    -2.5702786   -0.4443031    1.3749941 
C    -4.3048010    0.7258514    0.9164403 
H    -4.8396183    0.4041425    1.8102312 
C    -4.9014267    1.6291270    0.0318443 
H    -5.9056273    2.0034995    0.2317251 
C    -4.2081437    2.0586611   -1.1030343 
H    -4.6727856    2.7642900   -1.7917725 
C    -2.9208732    1.5887670   -1.3494255 
H    -2.3855943    1.9301120   -2.2370947 
C     1.0799273   -1.2021090   -0.6952291 

45
9-BBN-NEt3_+1
B    -0.1953098   -0.0714216    0.1120425 
C     0.0890905   -0.3786679    1.6046185 
H     1.1262089   -0.6515987    1.8441909 
C    -0.2259895    0.9559424    2.3671336 
H    -0.1202686    0.7650796    3.4464854 
H     0.5544111    1.6941378    2.1163506 
C    -1.6005174    1.5694460    2.0700643 
H    -1.6163095    2.5989148    2.4576100 
H    -2.3766824    1.0363051    2.6287539 
C    -1.9586483    1.6005679    0.5787595 
H    -1.3944988    2.4121704    0.0886971 
H    -3.0217476    1.8557977    0.4493579 
C    -1.6808938    0.2654980   -0.1952558 
H    -1.9152108    0.4556846   -1.2541907 
C    -0.8170852   -1.5676674    2.0479202 
H    -0.7086024   -1.6991553    3.1357961 
H    -0.4099555   -2.4881905    1.5987865 
C    -2.3049826   -1.4382934    1.6887063 
H    -2.7795655   -2.4244457    1.7992455 
H    -2.8068833   -0.7955673    2.4201592 
C    -2.5779536   -0.9203284    0.2682837 
H    -2.4457331   -1.7440509   -0.4522422 
H    -3.6330917   -0.6177755    0.1805217 
N     0.8956299   -0.0166974   -1.0252779 
C     0.4889504   -1.0740934   -2.0479329 
H    -0.4829834   -0.7560631   -2.4430708 
H     1.2217992   -1.0244829   -2.8619849 
C     0.4083778   -2.4804195   -1.4779895 
H    -0.2772654   -2.5474216   -0.6220741 
H     1.3850729   -2.8730776   -1.1740121 
H     0.0158376   -3.1455909   -2.2575317 
C     2.3097158   -0.3107017   -0.5513298 
H     2.2483087   -1.2338974    0.0331312 
H     2.9028694   -0.5269923   -1.4500428 
C     2.9565559    0.7923061    0.2658275 
H     2.3507530    1.0855436    1.1309206 
H     3.1759911    1.6880705   -0.3266050 
H     3.9128771    0.4148437    0.6497190 
C     0.8119146    1.3639661   -1.6762122 
H    -0.2294595    1.4805944   -1.9951617 
H     0.9966369    2.0909893   -0.8762015 
C     1.7570190    1.5961849   -2.8430625 
H     1.5430261    0.9471561   -3.7000624 
H     2.8133452    1.4866643   -2.5708878 
H     1.6152468    2.6307372   -3.1819536 

13
CatB_+1
B     0.0000000    0.0000000    2.7038712 
O    -1.2247853    0.0000000    2.2686422 
O     1.2247853    0.0000000    2.2686422 
C     0.7011479    0.0000000    0.8571091 
C     1.4528982    0.0000000   -0.2911673 
C     0.6998196    0.0000000   -1.4784596 
C    -0.6998196    0.0000000   -1.4784596 
C    -1.4528982    0.0000000   -0.2911673 
C    -0.7011479    0.0000000    0.8571091 
H     2.5412415    0.0000000   -0.2799729 
H     1.2345487    0.0000000   -2.4275911 
H    -1.2345487    0.0000000   -2.4275911 
H    -2.5412415    0.0000000   -0.2799729 

24
Borabenzylic-NMe2_+1
B     0.7765018    1.1670542   -0.0497593
N    -0.7825367    1.2427813    0.0323335
C    -1.2802084   -0.1959942   -0.0874190
C    -0.0476317   -1.0525273   -0.0787481
C    -0.0080658   -2.4417561   -0.0876162
C     1.2441511   -3.0658107   -0.1035256
C     2.4382266   -2.3245677   -0.1118644
C     2.3986189   -0.9371029   -0.1016726
C     1.1467634   -0.2841714   -0.0827991
H    -0.9191841   -3.0405339   -0.0836838
H     1.2939461   -4.1550761   -0.1095662
H     3.3939726   -2.8473861   -0.1246077
H     3.3201643   -0.3549264   -0.1051570
H    -1.8422983   -0.2882900   -1.0262532
H    -1.9703666   -0.4091525    0.7388443
C    -1.1398705    1.8235781    1.3751862
C    -1.3329599    2.1140423   -1.0594104
H    -2.2311796    1.8912783    1.4553917
H    -0.7448288    1.1721159    2.1629658
H    -0.6962777    2.8210480    1.4606526
H    -2.4265964    2.1367688   -0.9859816
H    -0.9290963    3.1248053   -0.9429529
H    -1.0318610    1.7050055   -2.0302322
H     1.3706170    2.1988175   -0.0541249

85
Mes2B-C6H4-PPh3_+1, [A]+
P    -3.5885523   -0.3862889    0.1764746 
C    -1.8095154   -0.2159144    0.0015506 
C    -1.2527754    0.8776088   -0.6803004 
H    -1.8972577    1.6069779   -1.1713081 
C     0.1314344    1.0253029   -0.7216978 
H     0.5631868    1.8881128   -1.2319176 
C     0.9919516    0.0872527   -0.1214697 
C     0.4086506   -1.0161695    0.5321747 
H     1.0591462   -1.7682509    0.9824436 
C    -0.9717574   -1.1684335    0.6117673 
H    -1.4002144   -2.0303954    1.1255330 
C    -4.0078893   -2.1267500   -0.0326825 
C    -3.3775037   -2.8563866   -1.0561529 
H    -2.6141899   -2.3857679   -1.6769397 
C    -3.7205169   -4.1909937   -1.2629738 
H    -3.2314733   -4.7575783   -2.0549692 
C    -4.6809829   -4.8010978   -0.4511095 
H    -4.9420995   -5.8470248   -0.6119412 
C    -5.2998031   -4.0788050    0.5712169 
H    -6.0398142   -4.5591126    1.2107531 
C    -4.9681232   -2.7408056    0.7843273 
H    -5.4442150   -2.1829575    1.5902380 
C    -4.1128161    0.1881917    1.8029052 
C    -3.1839631    0.3216328    2.8451583 
H    -2.1276375    0.1180815    2.6698855 
C    -3.6176893    0.7311914    4.1060991 
H    -2.8957210    0.8407559    4.9148737 
C    -4.9684655    1.0054792    4.3287096 
H    -5.3022166    1.3272072    5.3151386 
C    -5.8938423    0.8780233    3.2887494 
H    -6.9466240    1.1007992    3.4610138 
C    -5.4716660    0.4730043    2.0241173 
H    -6.1915532    0.3907715    1.2090430 
C    -4.4438444    0.6099607   -1.0577690 
C    -4.5490863    1.9976544   -0.8575774 
H    -4.1643768    2.4530702    0.0555467 
C    -5.1606345    2.7894079   -1.8273609 
H    -5.2431080    3.8649751   -1.6728644 
C    -5.6718713    2.2042244   -2.9891848 
H    -6.1536995    2.8266131   -3.7431266 
C    -5.5755260    0.8248662   -3.1832846 
H    -5.9839731    0.3685114   -4.0845624 
C    -4.9617142    0.0228749   -2.2212072 
H    -4.8969379   -1.0546719   -2.3700804 
C     3.1382117    1.7138930   -0.1070376 
C     4.1074869    2.1433947   -1.0580419 
C     4.5738193    3.4593153   -1.0264738 
H     5.3044754    3.7765171   -1.7745199 
C     4.1510816    4.3761962   -0.0571426 
C     3.2278817    3.9373819    0.8961058 
H     2.9134764    4.6248435    1.6855620 
C     2.7071079    2.6405827    0.8789254 
C     4.6502129    1.2216322   -2.1232126 
H     5.2813334    1.7771452   -2.8277776 
H     3.8525961    0.7342407   -2.7005412 
H     5.2562603    0.4158066   -1.6864383 
C     4.6720891    5.7857649   -0.0487751 
H     4.5056591    6.2723980    0.9204751 
H     4.1667693    6.3926666   -0.8159735 
H     5.7469208    5.8165672   -0.2728647 
C     1.7392738    2.2605639    1.9774274 
H     1.8992300    2.8898011    2.8626796 
H     1.8457045    1.2132429    2.2888194 
H     0.6932971    2.3989146    1.6634142 
C     3.4400775   -1.0257023   -0.2748014 
C     3.1790309   -2.0278577   -1.2468027 
C     3.9665803   -3.1810912   -1.2924958 
H     3.7715389   -3.9256324   -2.0684863 
C     5.0023237   -3.4053179   -0.3801394 
C     5.2494737   -2.4197013    0.5819784 
H     6.0520043   -2.5756050    1.3068989 
C     4.5125356   -1.2338336    0.6377869 
C     2.0991137   -1.8701721   -2.2932724 
H     2.3366327   -2.4668738   -3.1836111 
H     1.9738441   -0.8278392   -2.6144590 
H     1.1210332   -2.2111607   -1.9212475 
C     5.8492373   -4.6449170   -0.4532726 
H     6.1490905   -4.9863089    0.5462342 
H     6.7738162   -4.4510666   -1.0191590 
H     5.3224602   -5.4644594   -0.9585259 
C     4.8788370   -0.2164684    1.6919671 
H     5.6366428   -0.6228730    2.3733389 
H     4.0141498    0.0879149    2.2979155 
H     5.2844332    0.6996559    1.2410932 
B     2.5635379    0.2632944   -0.1727900 

52
(C6F5)B(CH2)(C6F4)PtBu2_+1, [B]+
P     0.9479047    0.4834756    0.2767339 
B    -1.5552637   -0.4980084   -0.2087018 
C    -0.8309785    0.8025188    0.3573399 
H    -1.1290413    0.9109016    1.4128511 
H    -1.1144083    1.7413783   -0.1334447 
C     1.7266840    0.7702006    1.9553813 
C     1.6674340    1.3952725   -1.1894468 
C    -0.5315277   -1.6358748   -0.4627058 
C     0.8154664   -1.2762745   -0.1495524 
C     1.8432689   -2.1962033   -0.2827508 
C     1.5814231   -3.4860128   -0.7668332 
C     0.2790937   -3.8417997   -1.1332176 
C    -0.7602740   -2.9157373   -0.9827224 
F     3.1147080   -1.8987516    0.0366281 
F     2.5659155   -4.3632349   -0.8976629 
F     0.0455815   -5.0528611   -1.6199808 
F    -1.9741570   -3.3016589   -1.3742772 
C    -3.0963785   -0.5516935   -0.3503346 
C    -3.8131628    0.4767597   -0.9827210 
C    -5.1993832    0.4703275   -1.0998085 
C    -5.9227700   -0.5856354   -0.5308152 
C    -5.2534269   -1.6182436    0.1363021 
C    -3.8629948   -1.5887662    0.2061463 
F    -3.1419461    1.5031346   -1.5531214 
F    -5.8408776    1.4490313   -1.7393435 
F    -7.2474164   -0.6017210   -0.6179129 
F    -5.9475465   -2.6047746    0.7041348 
F    -3.2526772   -2.5699845    0.8961117 
C     1.2145525    2.1115505    2.5147494 
H     0.1264230    2.1287080    2.6499089 
H     1.5036237    2.9683876    1.8965177 
H     1.6679351    2.2521492    3.5062079 
C     3.2610241    0.7898343    1.9016751 
H     3.6434138    1.6545375    1.3459792 
H     3.6832951   -0.1255975    1.4750235 
H     3.6310202    0.8773511    2.9332982 
C     1.2431028   -0.3829546    2.8540190 
H     0.1480540   -0.4711145    2.8828525 
H     1.5804724   -0.1792534    3.8800359 
H     1.6621352   -1.3488692    2.5473841 
C     1.7426087    2.8940964   -0.8555044 
H     2.4920298    3.1112710   -0.0855621 
H     0.7758825    3.3063138   -0.5363303 
H     2.0421367    3.4310169   -1.7668279 
C     3.0566721    0.8503697   -1.5559037 
H     3.7857252    0.9486625   -0.7453576 
H     3.4297678    1.4317511   -2.4108242 
H     3.0163165   -0.1997511   -1.8678528 
C     0.7125832    1.1672052   -2.3762093 
H    -0.2856440    1.5928368   -2.2153087 
H     0.6088012    0.1039400   -2.6266303 
H     1.1448189    1.6717948   -3.2516158 

49
Oxazaborolidinium_+1, [C]+
B     0.1689346   -1.0746047    0.8663187
O    -0.4016894    0.1405001    0.7392465
C    -1.2156960   -1.1793726   -2.0147131 
C    -0.7407228   -2.6170299   -2.2394286 
C     0.1009233   -2.9153623   -0.9982420 
C     0.0349646   -0.4907740   -1.4837968 
C    -0.1399866    0.7487452   -0.5742001 
H    -1.5822523   -0.6912146   -2.9234467 
H    -2.0243986   -1.1380290   -1.2696443 
H    -1.5658895   -3.3310750   -2.3407897 
H     0.9428141   -3.5933378   -1.1714099 
H    -0.1266355   -2.6828854   -3.1482370 
H    -0.5030714   -3.3105552   -0.1736630 
N     0.6392102   -1.5501273   -0.5551876 
H     1.6637050   -1.5330564   -0.6165124 
H     0.7421015   -0.3027447   -2.2975551 
C    -1.3335171    1.5951532   -0.9852903 
C    -1.2103314    2.4884289   -2.0575218 
C    -2.5687339    1.4597986   -0.3410075 
C    -2.3134862    3.2245953   -2.4889844 
C    -3.6677902    2.2075387   -0.7686283 
C    -3.5453209    3.0856953   -1.8459979 
H    -0.2458379    2.6274183   -2.5465974 
H    -2.6681023    0.7862679    0.5090262 
H    -2.2054554    3.9191171   -3.3218480 
H    -4.6223318    2.1042165   -0.2525921 
H    -4.4042477    3.6688558   -2.1773457 
C     1.1402164    1.5738415   -0.4408684 
C     1.3590883    2.2818598    0.7505828 
C     2.0717527    1.6984445   -1.4800042 
C     2.4912524    3.0786974    0.9029568 
C     3.2064306    2.5000232   -1.3262003 
C     3.4211454    3.1884507   -0.1338401 
H     0.6345168    2.2079841    1.5605084 
H     1.9230944    1.1982994   -2.4381923 
H     2.6457436    3.6211074    1.8355879 
H     3.9189591    2.5864460   -2.1464166 
H     4.3058177    3.8133010   -0.0138060 
C     0.3319553   -1.8764478    2.1540389 
C    -0.2498499   -1.3759359    3.3409745 
C     1.0752714   -3.0746840    2.2259248 
C    -0.1019402   -2.0537338    4.5466748 
C     1.2328455   -3.7469398    3.4345460 
C     0.6400067   -3.2382827    4.5939323 
H    -0.8199917   -0.4467529    3.3063852 
H     1.5499045   -3.4886637    1.3334178 
H    -0.5591738   -1.6600429    5.4542254 
H     1.8160325   -4.6664399    3.4776523 
H     0.7597659   -3.7666934    5.5399685 

33
Boratriptycene, [D]
C    -1.1031249    0.0204120   -0.0901716 
C     0.7573646   -0.7774230    1.3671856 
C     1.2712796   -1.4197744    2.4905025 
H     2.3493462   -1.4803042    2.6463722 
C     0.4016174   -1.9925380    3.4271423 
H     0.8081616   -2.4950149    4.3055543 
C    -0.9791977   -1.9236800    3.2424647 
H    -1.6510196   -2.3713315    3.9754105 
C    -1.5074891   -1.2806105    2.1169273 
H    -2.5879633   -1.2240543    1.9690759 
C    -0.6503700   -0.7095781    1.1813140 
C     0.9695844   -0.7620997   -1.2356124 
C     1.6594902   -1.3921307   -2.2677877 
H     2.7485769   -1.4515189   -2.2476809 
C     0.9537475   -1.9537720   -3.3392732 
H     1.4979189   -2.4459663   -4.1461176 
C    -0.4389541   -1.8866230   -3.3798129 
H    -0.9824398   -2.3255181   -4.2170653 
C    -1.1432800   -1.2563015   -2.3474574 
H    -2.2336037   -1.2020737   -2.3751689 
C    -0.4497195   -0.6954182   -1.2795477 
C     0.9036284    1.4915026    0.0817526 
C     1.5384763    2.7292076    0.1404756 
H     2.6242336    2.7886131    0.2285227 
C     0.7815973    3.9065121    0.0860740 
H     1.2830093    4.8739590    0.1322547 
C    -0.6073988    3.8478152   -0.0266328 
H    -1.1912973    4.7677267   -0.0684895 
C    -1.2565646    2.6091612   -0.0867980 
H    -2.3437991    2.5587373   -0.1751697 
C    -0.5119566    1.4349445   -0.0337462 
B     1.2864354   -0.0234445    0.1045916 
H    -2.1962895    0.0405842   -0.1790890 

48
Boratriptycene-NTf2_-1, [D-NTf2]-
C    -2.6088565   -1.1848124    0.5497610 
C    -0.2805105   -1.3201285    1.3447733 
C     0.7456580   -1.8929567    2.0977794 
H     1.7510470   -1.4673242    2.0550451 
C     0.4967621   -3.0118276    2.9053634 
H     1.3075900   -3.4529572    3.4893240 
C    -0.7833816   -3.5659952    2.9643850 
H    -0.9751628   -4.4379084    3.5928392 
C    -1.8232412   -3.0016280    2.2128928 
H    -2.8280243   -3.4308403    2.2524357 
C    -1.5684454   -1.8905419    1.4134090 
C    -0.8127411   -0.6098141   -1.0572634 
C    -0.2576211   -0.6076593   -2.3399655 
H     0.7304666   -0.1801477   -2.5155171 
C    -0.9516548   -1.1662367   -3.4221201 
H    -0.4993928   -1.1520844   -4.4157178 
C    -2.2101739   -1.7383632   -3.2340696 
H    -2.7497836   -2.1723130   -4.0782015 
C    -2.7781496   -1.7580568   -1.9539641 
H    -3.7611216   -2.2091213   -1.7928637 
C    -2.0843476   -1.2015509   -0.8829091 
C    -1.4014024    0.9416995    0.9134884 
C    -1.3455340    2.2785185    1.3147985 
H    -0.4071998    2.8308882    1.2506497 
C    -2.4909799    2.9337745    1.7873445 
H    -2.4293315    3.9806464    2.0923789 
C    -3.7094930    2.2578077    1.8641703 
H    -4.6011324    2.7705088    2.2304822 
C    -3.7845141    0.9170732    1.4663603 
H    -4.7334368    0.3767821    1.5219112 
C    -2.6422234    0.2721071    0.9991508 
B    -0.2596880   -0.0521944    0.3511692 
H    -3.5971194   -1.6601261    0.6275193 
N     2.8603026    0.8071601   -1.4132625 
S     3.6443159    1.4683338   -2.6738532 
S     1.9094115    1.5902129   -0.4512972 
C     2.9832340    2.2880875    0.9347077 
O     1.1292265    2.6920454   -0.9624847 
O     1.2037603    0.5423914    0.3674125 
F     2.2070148    2.8619025    1.8733591 
F     3.7129834    1.3166173    1.5108058 
F     3.8133450    3.2164325    0.4325087 
C     5.3813935    0.8904804   -2.2363226 
O     3.3142107    0.7430106   -3.8829230 
O     3.7131658    2.9169518   -2.6806690 
F     6.2324224    1.3373904   -3.1857980 
F     5.7791040    1.3847882   -1.0465558 
F     5.4592492   -0.4510225   -2.1904673

33
Boratriptycene-PH_+1, [E]+
P    -1.4267005    0.0253854   -0.1148585 
C     0.6250705   -0.7863197    1.3765496 
C     1.2690760   -1.3964023    2.4530209 
H     2.3573955   -1.3989226    2.5102793 
C     0.5199597   -2.0082635    3.4648207 
H     1.0376664   -2.4803826    4.2997368 
C    -0.8754764   -2.0232840    3.4222716 
H    -1.4425898   -2.5037877    4.2185392 
C    -1.5505112   -1.4218207    2.3586114 
H    -2.6402396   -1.4293080    2.3182505 
C    -0.7995616   -0.8128136    1.3517302 
C     0.8391871   -0.7710861   -1.2639737 
C     1.6499515   -1.3680097   -2.2294931 
H     2.7332956   -1.3685989   -2.1108702 
C     1.0752344   -1.9687671   -3.3556066 
H     1.7221116   -2.4308903   -4.1012450 
C    -0.3087135   -1.9854113   -3.5386788 
H    -0.7388038   -2.4578058   -4.4209559 
C    -1.1478560   -1.3962635   -2.5912233 
H    -2.2298766   -1.4051444   -2.7271476 
C    -0.5705999   -0.7979544   -1.4697565 
C     0.7737077    1.5146321    0.0717280 
C     1.5322386    2.6834250    0.1379287 
H     2.6170984    2.6279106    0.2258781 
C     0.9032835    3.9330565    0.0916081 
H     1.5099259    4.8369777    0.1445779 
C    -0.4841369    4.0398544   -0.0205493 
H    -0.9571327    5.0205447   -0.0550329 
C    -1.2719845    2.8893153   -0.0889953 
H    -2.3564236    2.9644268   -0.1766763 
C    -0.6406628    1.6451744   -0.0427621 
B     1.1099632   -0.0210789    0.0913239 
H    -2.8338965    0.0516122   -0.2290297 

48
Boratriptycene-PH_NTf2, [E-NTf2]
B    -0.6877412   -0.0863719   -0.0274880 
S    -0.0702708    2.4867889   -0.9427164 
S     2.5748238    3.2071328   -0.2355971 
F    -1.5513535    2.8891333   -3.1183081 
F     0.3265743    1.8376609   -3.5102637 
F     0.3453734    3.9808507   -3.0766880 
F     4.1557528    1.3637752   -1.3627660 
F     4.9157694    3.4146450   -1.4359529 
F     3.2962219    2.7991298   -2.7730535 
O    -0.8489465    1.1717225   -0.9026552 
O    -0.7327331    3.5951301   -0.2969439 
O     3.1528464    2.8460409    1.0381229 
O     2.2452862    4.5797560   -0.5534674 
N     1.3957870    2.1253986   -0.6052367 
C    -0.2505725    2.8186760   -2.7940425 
C     3.8154708    2.6522716   -1.5381338 
P    -0.6294449   -2.4424922    1.3814871 
H    -0.5986303   -3.6513528    2.1138253 
C    -2.0977663   -0.9031424   -0.1429595 
C    -3.2360158   -0.5035362   -0.8521135 
H    -3.2208969    0.4409786   -1.3970513 
C    -4.3874504   -1.2983468   -0.8662202 
H    -5.2627709   -0.9648027   -1.4254635 
C    -4.4357890   -2.5117902   -0.1736020 
H    -5.3397683   -3.1202524   -0.1919383 
C    -3.3196313   -2.9429009    0.5450878 
H    -3.3417187   -3.8867783    1.0919563 
C    -2.1813855   -2.1345273    0.5445893 
C    -0.4374067    0.1751971    1.5693045 
C    -0.3022367    1.3945814    2.2463366 
H    -0.3688493    2.3369172    1.7052364 
C    -0.0872581    1.4394116    3.6273708 
H     0.0253609    2.4085170    4.1147628 
C    -0.0111916    0.2703964    4.3876980 
H     0.1603958    0.3203077    5.4626704 
C    -0.1626564   -0.9649929    3.7596695 
H    -0.1188053   -1.8909479    4.3351588 
C    -0.3723133   -0.9848329    2.3787887 
C     0.4776161   -1.0966960   -0.5740779 
C     1.3546114   -0.8889878   -1.6459493 
H     1.3169504    0.0448211   -2.2011601 
C     2.2956413   -1.8570187   -2.0092422 
H     2.9699623   -1.6574537   -2.8430384 
C     2.3914462   -3.0692767   -1.3199759 
H     3.1320866   -3.8134029   -1.6122457 
C     1.5281403   -3.3232426   -0.2548528 
H     1.5802663   -4.2661983    0.2915703 
C     0.5972199   -2.3398961    0.0895683 

69
FcBC4Ph4
Fe   -3.2121274    0.2593189   -0.5731218 
C    -2.3965708    0.3420310    1.2759419 
C    -3.3857921   -0.7230208    1.2031418 
H    -3.1794720   -1.7814927    1.3198604 
C    -4.6449832   -0.1592349    0.8534720 
H    -5.5640663   -0.7106767    0.6763448 
C    -4.4797574    1.2578282    0.7208981 
H    -5.2529146    1.9623152    0.4278893 
C    -3.1186159    1.5736367    0.9880913 
H    -2.6732091    2.5605850    0.9239106 
C    -1.7705593    0.0037823   -2.0319740 
H    -0.7003225   -0.0438281   -1.8543488 
C    -2.6750090   -1.1084914   -2.0080896 
H    -2.4067969   -2.1411999   -1.8072641 
C    -3.9932448   -0.6049870   -2.2501151 
H    -4.9056898   -1.1928938   -2.2739665 
C    -3.9034681    0.8180181   -2.4122120 
H    -4.7355345    1.4947928   -2.5813133 
C    -2.5293599    1.1943214   -2.2719262 
H    -2.1376136    2.2053752   -2.3079299 
B    -0.9355827    0.1523250    0.8678713 
C     0.1001452    1.3003343    0.4960166 
C     1.2775817    0.6803681    0.1818702 
C     1.1412970   -0.8241123    0.2650654 
C    -0.1110984   -1.1923979    0.6810809 
C    -0.1023828    2.7527566    0.6461513 
C    -0.2116196    3.3113462    1.9330482 
H    -0.1047879    2.6582903    2.8002761 
C    -0.4505470    4.6736183    2.1105835 
H    -0.5215936    5.0818637    3.1197390 
C    -0.6011765    5.5132373    1.0039073 
H    -0.7925074    6.5778034    1.1419568 
C    -0.5045068    4.9750473   -0.2803265 
H    -0.6212062    5.6188013   -1.1534175 
C    -0.2567265    3.6125242   -0.4543089 
H    -0.1953489    3.1983525   -1.4610320 
C     2.5842373    1.3247660   -0.0455119 
C     2.7707890    2.3168249   -1.0225861 
H     1.9359725    2.5988997   -1.6611464 
C     4.0147888    2.9223731   -1.2015217 
H     4.1372512    3.6856788   -1.9710071 
C     5.0989090    2.5519391   -0.4042522 
H     6.0712611    3.0252908   -0.5442804 
C     4.9303772    1.5640098    0.5695009 
H     5.7709656    1.2643074    1.1964758 
C     3.6914144    0.9510037    0.7397886 
H     3.5695484    0.1753471    1.4958937 
C     2.2486767   -1.7285596   -0.0869357 
C     3.0012098   -1.5253411   -1.2588475 
H     2.7707320   -0.6768541   -1.9032209 
C     4.0309374   -2.3973907   -1.6077042 
H     4.5955022   -2.2258698   -2.5249825 
C     4.3466692   -3.4789645   -0.7823228 
H     5.1596021   -4.1548687   -1.0497967 
C     3.6189941   -3.6837989    0.3932844 
H     3.8635697   -4.5202775    1.0491465 
C     2.5794095   -2.8216114    0.7346141 
H     2.0131466   -2.9837749    1.6515090 
C    -0.5783900   -2.5817646    0.7965190 
C    -0.4744588   -3.4879632   -0.2761485 
H    -0.0208805   -3.1498865   -1.2085882 
C    -0.9340734   -4.7988498   -0.1596922 
H    -0.8454566   -5.4790247   -1.0080516 
C    -1.5014407   -5.2440099    1.0376002 
H    -1.8579734   -6.2703327    1.1299598 
C    -1.6051927   -4.3614519    2.1156405 
H    -2.0394654   -4.6985309    3.0580792 
C    -1.1551466   -3.0464062    1.9936752 
H    -1.2363182   -2.3612471    2.8391390 

41
9-Fc-9-borafluorene
Fe   -2.2300093   -0.1975692   -0.0260003 
B     0.3791987   -0.1393932   -1.0179768 
C    -1.0040777   -0.3642310   -1.6338358 
C    -1.7817938   -1.5786383   -1.4522698 
H    -1.3783102   -2.5623098   -1.2388009 
C    -3.1693167   -1.2624352   -1.5207843 
H    -3.9920443   -1.9575506   -1.3811348 
C    -3.2916778    0.1439962   -1.7602617 
H    -4.2228930    0.6979595   -1.8336113 
C    -1.9793017    0.6932684   -1.8393005 
H    -1.7532483    1.7451788   -1.9747725 
C    -1.0985372    0.1781970    1.6616724 
H    -0.0175164    0.2713508    1.6954623 
C    -1.8403456   -1.0379033    1.8051838 
H    -1.4149582   -2.0241135    1.9644259 
C    -3.2318809   -0.7226472    1.6718604 
H    -4.0544310   -1.4303295    1.7152218 
C    -3.3460502    0.6880542    1.4343082 
H    -4.2698060    1.2338361    1.2668237 
C    -2.0250548    1.2431779    1.4210483 
H    -1.7636969    2.2815850    1.2410816 
C     1.3585439   -1.2117051   -0.3910884 
C     2.4733629   -0.5118994    0.1493624 
C     3.5091564   -1.1843195    0.7953921 
H     4.3603870   -0.6392258    1.2077030 
C     3.4518284   -2.5788292    0.9075867 
H     4.2579910   -3.1157765    1.4096162 
C     2.3717468   -3.2863189    0.3751224 
H     2.3406006   -4.3733298    0.4609164 
C     1.3314624   -2.6038639   -0.2701133 
H     0.5044769   -3.1823423   -0.6841233 
C     1.1402298    1.2290989   -0.7925721 
C     2.3432943    0.9411365   -0.0895527 
C     3.2283257    1.9524372    0.2801016 
H     4.1484943    1.7222043    0.8204983 
C     2.9273739    3.2783480   -0.0540116 
H     3.6137294    4.0778321    0.2287675 
C     1.7563472    3.5821241   -0.7520548 
H     1.5344734    4.6175658   -1.0140596 
C     0.8686690    2.5609987   -1.1176073 
H    -0.0347419    2.8263818   -1.6682232 

43
FcB(C6F5)2
Fe    2.2966818    0.1850654    0.3495446 
C     0.5884335   -0.0627045    1.4536626 
C     1.5005703   -1.1734055    1.6628184 
C     2.7301379   -0.6713726    2.1743751 
C     2.6128288    0.7513108    2.2978476 
C     1.3168252    1.1318112    1.8471365 
C     1.9134458    0.2365930   -1.6826733 
C     2.8817707   -0.7712899   -1.3804441 
C     3.9934372   -0.1355338   -0.7419551 
C     3.7074312    1.2667650   -0.6438296 
C     2.4157806    1.4958910   -1.2199235 
B    -0.6463052   -0.1236041    0.5686710 
C    -1.3549771   -1.5037908    0.2172897 
C    -1.3911650    1.1706543    0.0445197 
H     1.2857639   -2.2122950    1.4302561 
H     3.6153309   -1.2579578    2.4019045 
H     3.3930659    1.4258611    2.6376315 
H     0.9394529    2.1473776    1.8003633 
H     0.9514886    0.0680354   -2.1543259 
H     2.7788934   -1.8322722   -1.5803130 
H     4.8847126   -0.6315403   -0.3701288 
H     4.3438880    2.0173860   -0.1849967 
H     1.9016948    2.4500078   -1.2814428 
C    -2.6188731   -1.7325984    0.7724824 
C    -3.3731046   -2.8768181    0.5180022 
C    -2.8591854   -3.8498977   -0.3408700 
C    -1.6018734   -3.6647537   -0.9156785 
C    -0.8758014   -2.5101042   -0.6213073 
F    -3.1489356   -0.8135419    1.6118287 
F    -4.5768434   -3.0516371    1.0832922 
F    -3.5678951   -4.9532882   -0.6114495 
F    -1.1064239   -4.5915331   -1.7512536 
F     0.3250251   -2.3803383   -1.2274507 
C    -1.7767188    1.2741832   -1.2981045 
C    -2.4578509    2.3728105   -1.8183601 
C    -2.8005168    3.4236984   -0.9650328 
C    -2.4549478    3.3580573    0.3860661 
C    -1.7611347    2.2449323    0.8628022 
F    -1.4652572    0.2834757   -2.1665251 
F    -2.7857412    2.4316225   -3.1177109 
F    -3.4599690    4.4868884   -1.4394009 
F    -2.8013358    4.3599044    1.2084280 
F    -1.4918037    2.2179460    2.1842544 

29
FcBMe2
Fe   -0.0148462   -0.9617495   -0.3299998 
C    -0.0008054    0.9224185   -1.0934230 
C     1.1416493    0.1637343   -1.5691237 
C     0.6808474   -0.9928161   -2.2654363 
C    -0.7522422   -0.9758868   -2.2501953 
C    -1.1706795    0.1910760   -1.5445304 
H     2.1824064    0.4091431   -1.3794589 
H     1.3027358   -1.7699321   -2.7009195 
H    -1.4014047   -1.7380721   -2.6720052 
H    -2.2010203    0.4608067   -1.3325146 
C     0.0097612   -0.8155418    1.7196442 
C     1.1564611   -1.5349696    1.2491987 
C     0.6909600   -2.6772408    0.5198481 
C    -0.7432626   -2.6597346    0.5358379 
C    -1.1644086   -1.5066053    1.2749853 
H     0.0274918    0.1039225    2.2969417 
H     2.1932667   -1.2515324    1.4036024 
H     1.3143848   -3.4135164    0.0213961 
H    -1.3954192   -3.3803815    0.0514944 
H    -2.1902925   -1.1980627    1.4525172 
B     0.0232015    1.9084673    0.0935999 
C     1.3924276    2.4368103    0.6826804 
C    -1.3204988    2.4695027    0.7104962 
H     2.2881203    1.8950983    0.3512782 
H     1.5211032    3.4900534    0.3742065 
H     1.3905751    2.4588303    1.7838533 
H    -1.4253191    3.5285138    0.4130491 
H    -1.2984135    2.4821517    1.8116419 
H    -2.2367796    1.9555128    0.3913353 

23
FcBBr2
Fe    0.3012851   -0.0445965    0.0000000 
C    -1.3604082   -1.2134923    0.0000000 
C    -0.5366080   -1.4902555   -1.1620364 
C     0.7455986   -1.9234652   -0.7165292 
C     0.7455986   -1.9234652    0.7165292 
C    -0.5366080   -1.4902555    1.1620364 
C    -0.2722436    1.9330333    0.0000000 
C     0.5103221    1.6320960   -1.1605987 
C     1.7871641    1.1556046   -0.7173443 
C     1.7871641    1.1556046    0.7173443 
C     0.5103221    1.6320960    1.1605987 
B    -2.5895780   -0.3222319    0.0000000 
Br   -3.4163885    0.2557049   -1.6534245 
Br   -3.4163885    0.2557049    1.6534245 
H    -0.8471466   -1.3491637   -2.1925291 
H     1.5889475   -2.1767138   -1.3521310 
H     1.5889475   -2.1767138    1.3521310 
H    -0.8471466   -1.3491637    2.1925291 
H    -1.2985507    2.2882765    0.0000000 
H     0.1813767    1.7267553   -2.1909078 
H     2.6020261    0.8260694   -1.3548136 
H     2.6020261    0.8260694    1.3548136 
H     0.1813767    1.7267553    2.1909078 

4
BF3
B    -0.0000000    0.0000000    0.0000000 
F     0.6628073   -1.1480159    0.0000000 
F     0.6628073    1.1480159    0.0000000 
F    -1.3256146    0.0000000    0.0000000 

4
BCl3
B    -0.0000000    0.0000000    0.0000000 
Cl    0.8739207   -1.5136751    0.0000000 
Cl    0.8739207    1.5136751    0.0000000 
Cl   -1.7478415    0.0000000    0.0000000 

4
BBr3
B     0.0000000    0.0000000    0.0000000 
Br    0.9541373   -1.6526143    0.0000000 
Br    0.9541373    1.6526143    0.0000000 
Br   -1.9082746    0.0000000    0.0000000 

4
BI3
B    -0.0000000    0.0000000    0.0000000 
I     1.0623046   -1.8399656    0.0000000 
I     1.0623046    1.8399656    0.0000000 
I    -2.1246092    0.0000000    0.0000000 

34
BPh3
B    -0.0000000   -0.0000000   -0.0031023 
C    -0.0000000   -0.0000000    1.5604764 
C     1.3455123    0.1578455   -0.7835203 
C    -1.3455123   -0.1578455   -0.7835203 
C    -1.0810526    0.5327074    2.2964327 
C    -1.0771936    0.5487805    3.6907226 
C     0.0000000    0.0000000    4.3915017 
C     1.0771936   -0.5487805    3.6907226 
C     1.0810526   -0.5327074    2.2964327 
H    -1.9310139    0.9558605    1.7583395 
H    -1.9174293    0.9833045    4.2343263 
H     0.0000000    0.0000000    5.4824674 
H     1.9174294   -0.9833045    4.2343263 
H     1.9310138   -0.9558605    1.7583396 
C     1.5502060   -0.4640861   -2.0345613 
C     2.7549659   -0.3356461   -2.7246060 
C     3.7831563    0.4476374   -2.1933221 
C     3.6047245    1.0872214   -0.9637943 
C     2.4083737    0.9301013   -0.2652624 
H     0.7505654   -1.0720577   -2.4609521 
H     2.8928477   -0.8409929   -3.6816141 
H     4.7222869    0.5595075   -2.7372232 
H     4.4030227    1.7040015   -0.5483972 
H     2.2813977    1.4276878    0.6977601 
C    -1.5502060    0.4640861   -2.0345613 
C    -2.7549659    0.3356461   -2.7246060 
C    -3.7831563   -0.4476374   -2.1933221 
C    -3.6047245   -1.0872214   -0.9637943 
C    -2.4083737   -0.9301013   -0.2652624 
H    -0.7505654    1.0720577   -2.4609521 
H    -2.8928477    0.8409929   -3.6816141 
H    -4.7222869   -0.5595075   -2.7372232 
H    -4.4030227   -1.7040015   -0.5483972 
H    -2.2813977   -1.4276878    0.6977601 

16
B(OMe)3
B    -0.0003235    0.0023275    0.0000000 
O     0.7748544   -1.1332674    0.0000000 
O     0.5948206    1.2420205    0.0000000 
O    -1.3716347   -0.1028277    0.0000000 
C     2.1986115   -1.0210149    0.0000000 
H     2.6068512   -2.0389392    0.0000000 
H     2.5553367   -0.4858531   -0.8922166 
H     2.5553367   -0.4858531    0.8922166 
C    -0.2185888    2.4160041    0.0000000 
H     0.4553788    3.2811092    0.0000000 
H    -0.8605485    2.4546053   -0.8921955 
H    -0.8605485    2.4546053    0.8921955 
C    -1.9801163   -1.3956055    0.0000000 
H    -3.0664575   -1.2459207    0.0000000 
H    -1.6914841   -1.9706966   -0.8920553 
H    -1.6914841   -1.9706966    0.8920553 

37
B(OC6F5)3
B    -0.0024954   -0.0283597   -0.3047906 
O     1.1279330    0.7283686   -0.5066204 
O     0.0783756   -1.4011940   -0.2916323 
O    -1.2248625    0.5846995   -0.1577195 
C     2.3868897    0.1900079   -0.4553585 
C     3.1990971    0.2046599   -1.5929923 
C     4.5094961   -0.2744024   -1.5388463 
C     5.0195334   -0.7755179   -0.3393126 
C     4.2168065   -0.7968853    0.8035825 
C     2.9103613   -0.3124171    0.7407881 
F     2.7153152    0.6766700   -2.7500302 
F     5.2759319   -0.2592967   -2.6364276 
F     6.2753809   -1.2353290   -0.2848048 
F     4.7026886   -1.2755305    1.9554392 
F     2.1437257   -0.3265644    1.8411706 
C    -1.0264355   -2.1804153   -0.0587290 
C    -1.1783123   -2.8214145    1.1742700 
C    -2.2755783   -3.6494164    1.4167639 
C    -3.2327040   -3.8450646    0.4189431 
C    -3.0890956   -3.2132469   -0.8185184 
C    -1.9877338   -2.3889573   -1.0523906 
F    -0.2676590   -2.6297697    2.1381618 
F    -2.4159890   -4.2499468    2.6051270 
F    -4.2884613   -4.6346730    0.6502238 
F    -4.0089211   -3.3962432   -1.7738765 
F    -1.8540113   -1.7804590   -2.2400026 
C    -1.3575657    1.9353274    0.0263168 
C    -2.0342875    2.7045076   -0.9252651 
C    -2.2475077    4.0686095   -0.7171299 
C    -1.7849851    4.6760221    0.4525181 
C    -1.1063170    3.9180651    1.4097933 
C    -0.9006726    2.5555141    1.1941789 
F    -2.4774498    2.1311733   -2.0521682 
F    -2.8923583    4.7949332   -1.6388098 
F    -1.9894682    5.9831078    0.6552961 
F    -0.6620622    4.4964153    2.5329574 
F    -0.2566019    1.8270221    2.1198945 

34
B(C6F5)3
B     0.0000000    0.0000000   -0.0380528 
C     0.0000000   -0.0000000    1.5259706 
C     1.3485347    0.1745545   -0.8071842 
C    -1.3485347   -0.1745545   -0.8071842 
C    -1.0054566    0.6344501    2.2728680 
C    -1.0161877    0.6560436    3.6648391 
C     0.0000000   -0.0000000    4.3641755 
C     1.0161877   -0.6560436    3.6648391 
C     1.0054566   -0.6344501    2.2728680 
F    -2.0013322    1.2919781    1.6482309 
F    -1.9838577    1.2926273    4.3369124 
F    -0.0000000    0.0000000    5.6986223 
F     1.9838577   -1.2926273    4.3369124 
F     2.0013322   -1.2919781    1.6482309 
C     1.6446938   -0.5439314   -1.9775513 
C     2.8654792   -0.4417393   -2.6404629 
C     3.8373849    0.4325019   -2.1471744 
C     3.5818392    1.1837377   -0.9971140 
C     2.3597571    1.0354994   -0.3476743 
F     0.7486199   -1.4109442   -2.4847678 
F     3.1204184   -1.1662894   -3.7376096 
F     5.0089286    0.5515544   -2.7743247 
F     4.5109219    2.0298205   -0.5346211 
F     2.1617744    1.7899690    0.7502761 
C    -1.6446938    0.5439314   -1.9775513 
C    -2.8654792    0.4417393   -2.6404629 
C    -3.8373849   -0.4325019   -2.1471744 
C    -3.5818392   -1.1837377   -0.9971140 
C    -2.3597571   -1.0354994   -0.3476743 
F    -0.7486199    1.4109442   -2.4847678 
F    -3.1204184    1.1662894   -3.7376096 
F    -5.0089286   -0.5515544   -2.7743247 
F    -4.5109219   -2.0298205   -0.5346211 
F    -2.1617744   -1.7899690    0.7502761 

25
Boraadamantane
B    -0.0000000    0.0000000   -1.4583395 
C    -0.7701471   -1.3339339   -1.1685442 
C    -0.7701471    1.3339339   -1.1685442 
C    -0.7330819    1.2697351    0.4071640 
C     0.7265904    1.2584915    0.8966788 
C     1.4661638    0.0000000    0.4071640 
C     0.7265904   -1.2584915    0.8966788 
C    -0.7330819   -1.2697351    0.4071640 
C    -1.4531808    0.0000000    0.8966788 
C     1.5402942    0.0000000   -1.1685442 
H    -1.8188415   -1.3605829   -1.4989640 
H    -0.2688786   -2.2554544   -1.4989640 
H    -0.2688786    2.2554544   -1.4989640 
H    -1.8188415    1.3605829   -1.4989640 
H    -1.2460878    2.1582873    0.8098699 
H     1.2476303    2.1609591    0.5404601 
H     0.7448666    1.2901469    1.9983596 
H     2.4921756    0.0000000    0.8098699 
H     1.2476303   -2.1609591    0.5404601 
H     0.7448666   -1.2901469    1.9983596 
H    -1.2460878   -2.1582873    0.8098699 
H    -1.4897333    0.0000000    1.9983596 
H    -2.4952606    0.0000000    0.5404601 
H     2.0877201   -0.8948715   -1.4989640 
H     2.0877201    0.8948715   -1.4989640 
