Phenylboronic acids (compound 1) X = H B 0.0209742980 1.7009925072 0.0000000000 C1 0.0246671377 0.1350601015 0.0000000000 O1 1.1509630042 2.4840169624 0.0000000000 O2 -1.1789819698 2.3548254233 0.0000000000 H1 1.9847642414 2.0049745938 0.0000000000 H2 -1.0765707518 3.3139365089 0.0000000000 C3 1.2074161799 -0.6214489622 0.0000000000 C4 1.1817834114 -2.0141421872 0.0000000000 C5 -0.0406577536 -2.6844274163 0.0000000000 C6 -1.2300091308 -1.9560528894 0.0000000000 C7 -1.1945707165 -0.5641439084 0.0000000000 H3 2.1793021193 -0.1310524629 0.0000000000 H4 2.1106810284 -2.5756157778 0.0000000000 H5 -0.0656683578 -3.7697042548 0.0000000000 H6 -2.1836728778 -2.4746177610 0.0000000000 H7 -2.1216094971 -0.0012437710 0.0000000000 X = CH3 B -0.0001827401 -0.0074563327 -0.0031880128 C1 0.0048380688 -0.0005599122 1.5603020485 O1 1.1293292459 -0.0120768715 -0.7884124134 O2 -1.2004819532 -0.0097397884 -0.6580994293 H1 1.9630596534 -0.0105705257 -0.3093568122 H2 -1.0954617735 -0.0145699163 -1.6168710189 C3 1.1837591142 0.0052913120 2.3213364667 C4 1.1563250950 0.0135334503 3.7128180749 C5 -0.0585644108 0.0134374377 4.4063120428 C6 -1.2406971220 0.0118991855 3.6569330714 C7 -1.2096632109 0.0035916538 2.2664236861 H3 2.1579286312 0.0068317904 1.8350029246 H4 2.0902240053 0.0209294712 4.2683571268 C10 -0.0930173246 -0.0080253447 5.9139313207 H6 -2.1981742295 0.0180910719 4.1710760673 H7 -2.1405898677 0.0033559264 1.7095381805 H11 0.7831252399 0.4828483983 6.3444128124 H12 -0.9839101856 0.4908320160 6.3027935105 H13 -0.1069305286 -1.0364137244 6.2920499697 X = Cl B 0.0412200684 2.6679730025 0.0000000000 C1 0.0466835362 1.1019951195 0.0000000000 O1 1.1678119448 3.4537828811 0.0000000000 O2 -1.1627898328 3.3127155137 0.0000000000 H1 2.0058569261 2.9824526303 0.0000000000 H2 -1.0690556839 4.2726991750 0.0000000000 C3 1.2259314643 0.3419816007 0.0000000000 C4 1.2055812896 -1.0496761254 0.0000000000 C5 -0.0233382268 -1.7011485782 0.0000000000 C6 -1.2178382307 -0.9872787171 0.0000000000 C7 -1.1717265621 0.4028867585 0.0000000000 H3 2.2005160815 0.8255598555 0.0000000000 H4 2.1255709503 -1.6221223874 0.0000000000 Cl5 -0.0664272450 -3.4562526405 0.0000000000 H6 -2.1651292198 -1.5135988699 0.0000000000 H7 -2.1003312349 0.9627562236 0.0000000000 X = OMe B1 -1.7587961274 0.0554410017 -0.0094063420 C1 -0.1996032847 0.0200752930 -0.0015769685 O1 -2.5173098984 1.2043517871 -0.0107856335 O2 -2.4467060562 -1.1278387149 -0.0149840554 H1 -2.0197064267 2.0269288572 -0.0015072299 H2 -3.4019346991 -0.9948234042 -0.0170966924 C2 0.5993226760 1.1789935231 -0.0093746263 C3 1.9832669723 1.1193345128 -0.0014797526 C4 2.6274776196 -0.1245718124 0.0149269320 C5 1.8642566939 -1.2963453275 0.0224613304 C6 0.4735412609 -1.2096012546 0.0140709040 H3 0.1420114491 2.1666638036 -0.0231868892 H4 2.5892938485 2.0185933060 -0.0079419741 O3 3.9885474438 -0.0874577160 0.0212959892 H6 2.3361714444 -2.2709762156 0.0342948691 H7 -0.1080281066 -2.1252846406 0.0197514469 C7 4.7062802696 -1.3129989926 0.0455413210 H5 4.4964601834 -1.9165464469 -0.8434691946 H8 4.4750134780 -1.8934839143 0.9444726522 H9 5.7596946832 -1.0396409140 0.0545269099 X = CF3 H7 0.0648403158 -2.2151518796 -0.0182940745 C1 -0.1717358705 -0.0581441847 -0.0090014038 H4 2.4660483448 2.1137947267 -0.0404934637 B1 -1.7421547818 -0.0283911786 0.0061816914 C7 4.1458835030 -0.0172055632 0.0031365984 H6 2.5070037200 -2.1819282295 -0.0419118148 C2 0.5435188618 1.1504451537 -0.0171290226 C3 1.9334842066 1.1698026543 -0.0297795479 C4 2.6417340162 -0.0327445393 -0.0359523563 C5 1.9578960748 -1.2478022397 -0.0304394174 C6 0.5668284405 -1.2503709135 -0.0169454548 H3 -0.0041922375 2.0858904068 -0.0162534075 F3 4.6638535725 1.0578127500 -0.6322786039 F2 4.6143417264 0.0249619549 1.2773080439 F1 4.6857898368 -1.1173957569 -0.5688563305 O1 -2.3620776326 1.1863987693 -0.0264356100 O2 -2.5437023241 -1.1404850820 0.0512646727 H1 -3.3239335403 1.1157121290 -0.0101470031 H2 -2.0904442852 -1.9877458578 0.0842541602 X = CHO B1 -1.7445236529 -0.0012069589 0.0346777364 C1 -0.1734558499 0.0225156873 0.0155631918 O1 -2.5408178844 1.1154810766 0.0309584895 O2 -2.3708805102 -1.2132338968 0.0567821363 H1 -2.0822550154 1.9605397072 0.0182276527 H2 -3.3323905169 -1.1354844228 0.0684833114 C2 0.5682832390 1.2180304426 -0.0171355764 C3 1.9552871166 1.2128514892 -0.0332248881 C4 2.6453910630 -0.0057465063 -0.0168280705 C5 1.9264494298 -1.2049390085 0.0153744206 C6 0.5357730320 -1.1889620971 0.0313398715 H3 0.0627286154 2.1813061854 -0.0313607508 H4 2.5225788348 2.1367059253 -0.0584969568 C7 4.1264557093 -0.0373666648 -0.0332725387 H5 2.4606847967 -2.1512743521 0.0280960297 H6 -0.0162365847 -2.1217342674 0.0562223495 O3 4.8423479842 0.9385231994 -0.0596229590 H7 4.5707289899 -1.0554450751 -0.0194599118 X = C(O)CH3 B1 -1.7398881579 0.0037040556 0.0336675779 C1 -0.1703170063 0.0109180088 0.0148455451 O1 -2.5242007118 1.1297547269 0.0298165230 O2 -2.3824218415 -1.2007452713 0.0555874084 H1 -2.0533776626 1.9681487675 0.0179555311 H2 -3.3426324410 -1.1086769862 0.0673977812 C2 0.5862737199 1.1947340718 -0.0186505798 C3 1.9739147040 1.1712075142 -0.0342212433 C4 2.6605735995 -0.0496968320 -0.0172004162 C5 1.9207613621 -1.2386661187 0.0160962967 C6 0.5300764306 -1.2052777576 0.0319055108 H3 0.0950389190 2.1656342610 -0.0339390140 H4 2.5492794766 2.0891578720 -0.0597390692 C7 4.1622683010 -0.0273317176 -0.0349182174 H6 2.4245935429 -2.1986394480 0.0307664639 H7 -0.0291686216 -2.1339231866 0.0576654942 O3 4.7642275857 1.0295478899 -0.0527792446 C8 4.9144264146 -1.3446020889 -0.0305265262 H8 4.6501156879 -1.9555347320 -0.8985306504 H9 4.6794762789 -1.9308913348 0.8627231487 H10 5.9834575712 -1.1395831423 -0.0511948203 X = SiMe3 B1 -1.7623745612 -0.0048712612 0.0315731886 C1 -0.1970130705 0.0119760491 0.0171844372 O1 -2.5509104487 1.0890446249 0.2995050017 O2 -2.4099300643 -1.1779068156 -0.2378957426 H1 -2.0755242989 1.9036488464 0.4867493559 H2 -3.3692916747 -1.0838186937 -0.2040848357 C2 0.5557697211 1.1675536933 0.2795377290 C3 1.9468376567 1.1504983887 0.2598913147 C4 2.6601177699 -0.0263059730 -0.0243443239 C5 1.9068550934 -1.1814931980 -0.2866108633 C6 0.5142324005 -1.1638428551 -0.2668822104 H3 0.0620866803 2.1114798077 0.5064163725 H4 2.4804547628 2.0744948961 0.4702135960 Si1 4.5583391710 -0.0277134643 -0.0404198140 H5 2.4112372995 -2.1167243702 -0.5120630901 H6 -0.0378094580 -2.0746248880 -0.4742477266 C8 5.1700772337 1.2074128706 -1.3342666668 C7 5.1950244449 -1.7543696991 -0.4615602934 C9 5.1928334138 0.4845720391 1.6651353512 H8 4.8585282935 -2.0902551330 -1.4470785329 H10 4.8762624195 -2.5028721335 0.2701615134 H11 6.2896913837 -1.7645559410 -0.4752274798 H7 4.8309976299 0.9361758135 -2.3385398195 H12 6.2640781512 1.2493510419 -1.3559372794 H13 4.8107681912 2.2214635598 -1.1336762019 H9 4.8361036363 1.4785724868 1.9520907483 H14 6.2872201361 0.5131400759 1.6890744187 H15 4.8645820291 -0.2138993471 2.4407010203 Boroxines (compound 2) X = H C1 0.0003567210 2.9445952387 -0.0002457013 B1 0.0000443455 1.3936546832 -0.0000163973 O1 -0.0002355219 -1.3723875567 -0.0003073586 O2 1.1886518284 0.6866124544 -0.0001271416 O3 -1.1887108545 0.6868505635 0.0002403771 B2 -1.2066725472 -0.6961542655 -0.0000486072 B3 1.2063381044 -0.6963688017 -0.0001149127 C2 -2.5497246446 -1.4717829793 -0.0000858592 C3 2.5492115001 -1.4722628802 0.0002433026 C4 0.0012255311 5.7564846344 -0.0008265674 C5 -1.2046805725 3.6675670192 0.0017976872 C6 1.2058407233 3.6668464885 -0.0025683052 C7 1.2090374549 5.0587559199 -0.0029042728 C8 -1.2070117687 5.0594769365 0.0015521077 H1 -2.1462242489 3.1280467880 0.0036125804 H2 2.1470526418 3.1267474166 -0.0041676149 H3 2.1492149306 5.6014409482 -0.0047829573 H4 -2.1468516892 5.6027476722 0.0032030184 H5 0.0015408953 6.8422467941 -0.0010634275 C9 4.9837469659 -2.8794052701 0.0012281770 C10 3.7779635358 -0.7904034251 0.0018693356 C11 2.5717405755 -2.8773729218 -0.0009474015 C12 3.7754570411 -3.5763106669 -0.0004809247 C13 4.9844525224 -1.4845403842 0.0023982273 H6 3.7816951534 0.2947521224 0.0027732815 H7 1.6333147916 -3.4222952305 -0.0022456746 H8 3.7751538815 -4.6618718746 -0.0014336113 H9 5.9249502609 -0.9424048358 0.0037287476 H10 5.9238033609 -3.4227183986 0.0016442308 C14 -4.9846275418 -2.8783196321 -0.0001585840 C15 -2.5726055726 -2.8768917959 -0.0016572822 C16 -3.7783136382 -0.7896328578 0.0014447177 C17 -4.9849784160 -1.4834608844 0.0014387150 C18 -3.7765103359 -3.5755275323 -0.0017218339 H11 -1.6343076866 -3.4220375163 -0.0028609741 H12 -3.7817545701 0.2955197969 0.0026684825 H13 -5.9253418234 -0.9410939198 0.0026713951 H14 -3.7764848855 -4.6610899961 -0.0029865145 H15 -5.9248166803 -3.4214033572 -0.0001861652 X = CH3 C1 -0.0003859250 -2.9421296855 -0.0000500341 B1 -0.0001784140 -1.3931156782 0.0011014971 O1 -0.0011562121 1.3739740889 -0.0034845535 O2 -1.1890763215 -0.6858717645 0.0071226199 O3 1.1884860538 -0.6851805779 -0.0050340423 B2 1.2061588507 0.6983346448 -0.0040633184 B3 -1.2078314030 0.6975094967 0.0022600810 C2 2.5473821902 1.4732331669 -0.0020844491 C3 -2.5497256536 1.4709376788 0.0013613384 C4 -0.0019496519 -5.7809824159 -0.0031854374 C5 1.2012090953 -3.6723498902 -0.0125062836 C6 -1.2005423095 -3.6693247904 0.0113974596 C7 -1.2010480726 -5.0618835852 0.0100534530 C8 1.2002876197 -5.0610187888 -0.0144844615 H1 2.1460306728 -3.1380664121 -0.0208249054 H2 -2.1455073213 -3.1350833743 0.0217284825 H3 -2.1460938919 -5.5978315759 0.0192242400 H4 2.1445989046 -5.5990532584 -0.0247069792 C20 0.0078297174 -7.2890902424 -0.0058632102 C9 -5.0098128878 2.8878188464 -0.0017598735 C10 -3.7792398741 0.7947754854 0.0185290517 C11 -2.5820075882 2.8765287258 -0.0175600904 C12 -3.7855085614 3.5695685914 -0.0195562712 C13 -4.9857860494 1.4899555861 0.0175908383 H6 -3.7886677247 -0.2906672387 0.0327098197 H7 -1.6472568360 3.4281010359 -0.0315149458 H8 -3.7798961720 4.6563503622 -0.0352594368 H9 -5.9221356696 0.9390077019 0.0314301399 C19 -6.3116207453 3.6493760308 -0.0033394864 C14 5.0061015122 2.8926497912 0.0057868450 C15 2.5778612190 2.8762809133 -0.0020594631 C16 3.7804176347 0.7972556886 0.0022588428 C17 4.9829904539 1.4916245634 0.0058659649 C18 3.7841232251 3.5722305493 0.0018837092 H11 1.6431583058 3.4283326298 -0.0052606842 H12 3.7897377277 -0.2881464163 0.0028346025 H13 5.9206971491 0.9421440198 0.0091989966 H14 3.7764107823 4.6586824447 0.0018689247 C21 6.3172744334 3.6378498700 0.0093575292 H10 -7.1718404209 2.9774441150 0.0148889831 H16 -6.4018715308 4.2813413254 -0.8925445087 H17 -6.3873045888 4.3102643421 0.8659239312 H5 -1.0039515297 -7.6988820282 0.0064408821 H18 0.5380066987 -7.6852878112 0.8659209078 H19 0.5151236412 -7.6821933463 -0.8926261366 H15 6.1666935406 4.7190919967 0.0103563899 H20 6.9201188757 3.3868521294 -0.8691573561 H21 6.9166622635 3.3846502980 0.8895240590 X = Cl C1 -0.0002910276 -2.9399199060 -0.0005433001 B1 -0.0001144644 -1.3916388348 -0.0006570915 O1 0.0000216502 1.3732948292 -0.0008142697 O2 -1.1888612443 -0.6860633593 -0.0005240605 O3 1.1886912403 -0.6861603748 -0.0008051955 B2 1.2053218442 0.6962077125 -0.0007570867 B3 -1.2053507902 0.6962775455 -0.0006265903 C2 2.5462500835 1.4702238924 -0.0004331386 C3 -2.5460853297 1.4705930718 -0.0004321855 C4 -0.0008120994 -5.7349209647 -0.0000678416 C5 1.2030472223 -3.6638255737 -0.0004781237 C6 -1.2038774274 -3.6634091454 -0.0004391691 C7 -1.2149726827 -5.0536967675 -0.0001925250 C8 1.2136118347 -5.0541315127 -0.0002294041 H1 2.1469759803 -3.1292907631 -0.0006018400 H2 -2.1476103299 -3.1285243725 -0.0005265224 H3 -2.1474880321 -5.6053988000 -0.0000794689 H4 2.1459122548 -5.6061955366 -0.0001433265 Cl1 -6.4849466766 3.7467148491 0.0005087740 C9 -4.9661640951 2.8690486041 0.0001122459 C10 -3.7748216345 0.7907132720 0.0012190828 C11 -2.5706123917 2.8746851306 -0.0018574290 C12 -3.7689620652 3.5796828779 -0.0016129528 C13 -4.9840428324 1.4769435625 0.0015368273 H6 -3.7840940520 -0.2940178391 0.0023131239 H7 -1.6354141067 3.4243433508 -0.0031926034 H8 -3.7802528387 4.6631087703 -0.0027322696 H9 -5.9283786442 0.9457211519 0.0028716405 Cl2 -0.0011253587 -7.4890518588 0.0003012511 C14 4.9670462413 2.8674277818 0.0007353329 C15 2.5714779536 2.8743157099 0.0002052604 C16 3.7746279240 0.7897337306 -0.0005915617 C17 4.9841872709 1.4753202629 0.0000001858 C18 3.7702161244 3.5787032215 0.0008046743 H11 1.6365672679 3.4244691609 0.0002898876 H12 3.7833491432 -0.2950029287 -0.0011404722 H13 5.9282413479 0.9436035563 -0.0000774013 H14 3.7820787633 4.6621261384 0.0013477069 Cl3 6.4863291581 3.7442360337 0.0016380346 X = OMe C1 -0.0654489037 -2.9393177688 -0.0067985409 B1 -0.0324313696 -1.3939896211 -0.0069416381 O1 0.0294208935 1.3741722998 -0.0077787606 O2 -1.2058960057 -0.6593833888 -0.0058518040 O3 1.1724024591 -0.7124874593 -0.0083269894 B2 1.2219040754 0.6711206893 -0.0087874767 B3 -1.1934580678 0.7249260222 -0.0064586249 C2 2.5773322518 1.4139272955 -0.0104912428 C3 -2.5145714490 1.5271910281 -0.0058971992 C4 -0.1288872587 -5.7624559167 -0.0072174259 C5 1.1212082405 -3.6994646583 -0.0106208831 C6 -1.2777776153 -3.6432242420 -0.0031061886 C7 -1.3244555455 -5.0357187320 -0.0030379492 C8 1.0977406918 -5.0833363047 -0.0108939422 H1 2.0778113442 -3.1872391723 -0.0137391513 H2 -2.2113246598 -3.0898704956 0.0000384112 H3 -2.2839946153 -5.5375519479 0.0002782675 H4 2.0123991508 -5.6662392911 -0.0141190357 O4 -0.0524148291 -7.1214171734 -0.0070419496 C9 -4.9255129037 2.9973752389 -0.0056253482 C10 -3.7671567540 0.8814538961 -0.0068442465 C11 -2.5159833548 2.9290566609 -0.0047673856 C12 -3.6974106716 3.6675328150 -0.0044700157 C13 -4.9528320087 1.5955436282 -0.0066944976 H6 -3.8035036404 -0.2030602346 -0.0079697211 H7 -1.5691880757 3.4594080336 -0.0039291427 H8 -3.6505855130 4.7493701747 -0.0034180790 H9 -5.9157504869 1.0963534769 -0.0075956300 O5 -6.1396257530 3.6125313300 -0.0049950625 C14 5.0562487149 2.7662832290 -0.0142995009 C15 2.6446287867 2.8215452168 -0.0133549808 C16 3.7919404291 0.7139705832 -0.0094557868 C17 5.0223161970 1.3676258337 -0.0110963359 C18 3.8560279092 3.4910824326 -0.0152290036 H11 1.7236908648 3.3954578463 -0.0144808464 H12 3.7776147122 -0.3711436630 -0.0069968557 H13 5.9356883255 0.7859841199 -0.0098317802 H14 3.9053721219 4.5745675680 -0.0177232120 O6 6.1962237136 3.5099515287 -0.0152535941 C19 -1.2555264321 -7.8766171425 -0.0113881781 H5 -1.8535937074 -7.6697832933 -0.9046645057 H16 -1.8542632493 -7.6794256700 0.8836336477 H17 -0.9495230001 -8.9211157914 -0.0167325749 C20 -6.1898092720 5.0320949731 -0.0106924852 H10 -7.2469554668 5.2910737154 -0.0139552476 H18 -5.7129710025 5.4448183937 -0.9055024324 H19 -5.7169498228 5.4520930247 0.8828461452 C21 7.4505841224 2.8434320839 -0.0258018107 H15 7.5655992875 2.2232260652 -0.9205165149 H20 7.5818497281 2.2247659544 0.8677559683 H21 8.2034923846 3.6293812298 -0.0330862447 X = CF3 C1 -0.0422894890 -2.9375119369 0.0026867442 B1 -0.0792702237 -1.3845744201 0.0039563861 O1 -0.0841577055 1.3802278952 -0.0022498176 O2 -1.2705748734 -0.6839659722 0.0023068201 O3 1.1050541538 -0.6734936232 0.0056210208 B2 1.1217733233 0.7072837697 0.0013969935 B3 -1.2879418686 0.6990151477 0.0001331628 C2 2.4756080811 1.4681539358 0.0007192070 C3 -2.6276502387 1.4853516478 0.0010149297 C4 0.0747884241 -5.7405143752 -0.0036643114 C5 1.1925606467 -3.6094390803 0.0100714521 C6 -1.2142697799 -3.7070833609 -0.0071121570 C7 -1.1625026885 -5.0990531890 -0.0105909032 C8 1.2565949241 -4.9954553357 0.0072652320 H1 2.1115821903 -3.0343623225 0.0179286145 H2 -2.1794900375 -3.2122065783 -0.0126046340 H3 -2.0758653564 -5.6811355387 -0.0187885053 H4 2.2169661266 -5.4992132096 0.0132213204 C20 0.1755956950 -7.2433400852 -0.0081622252 C9 -5.0339686333 2.9284611222 0.0043001298 C10 -3.8645275534 0.8244519546 0.0108643344 C11 -2.6268712589 2.8908758203 -0.0073298726 C12 -3.8140872179 3.6096593574 -0.0059532081 C13 -5.0623333628 1.5351015650 0.0127931069 H6 -3.8911274130 -0.2598218242 0.0174380539 H7 -1.6823027663 3.4232045105 -0.0149723428 H8 -3.7974622517 4.6939595865 -0.0126814759 H9 -6.0100983373 1.0108471793 0.0208679981 C19 -6.3064714640 3.7348118590 0.0058898963 C14 4.9381956693 2.8115673591 -0.0002516347 C15 2.5318013562 2.8691453133 -0.0126970691 C16 3.6870484171 0.7555791264 0.0136134120 C17 4.9080535528 1.4148165503 0.0136267032 C18 3.7513098084 3.5419356757 -0.0136638448 H11 1.6103393799 3.4412482113 -0.0227740065 H12 3.6675099538 -0.3284287342 0.0239162802 H13 5.8345045872 0.8512653362 0.0241129635 H14 3.7795200702 4.6246200931 -0.0245999600 C21 6.2782617413 3.4992450108 0.0003239537 F2 -7.4135476095 2.9646236429 0.0164473371 F1 -6.3902321867 4.5374666007 -1.0836114736 F3 -6.3791957814 4.5507191753 1.0862790363 F4 -1.0293318723 -7.8485673057 -0.0182160687 F6 0.8419063513 -7.7019229757 1.0799291571 F5 0.8561883642 -7.6943367829 -1.0906354465 F7 6.1768477931 4.8438997651 -0.0208946175 F8 7.0241142129 3.1390507914 -1.0730632993 F9 7.0059087491 3.1723650177 1.0966270644 X = CHO C1 0.0103379514 -2.9460412040 -0.0000081333 B1 0.0051638521 -1.3918492147 -0.0000130811 O1 -0.0043586297 1.3722213663 0.0000825337 O2 -1.1855176928 -0.6902092483 0.0000063714 O3 1.1908906659 -0.6821014449 -0.0000265059 B2 1.2030756702 0.6999462239 0.0000172362 B3 -1.2072303941 0.6916124159 0.0000369945 C2 2.5460725954 1.4820513580 -0.0000201497 C3 -2.5557540803 1.4641265198 0.0000011744 C4 0.0224212927 -5.7571495161 0.0000927265 C5 1.2217316923 -3.6641237274 -0.0000813205 C6 -1.1940206079 -3.6680151372 0.0000825522 C7 -1.1893250179 -5.0586209971 0.0001391432 C8 1.2325861463 -5.0509704996 -0.0000339066 H1 2.1603206106 -3.1201982904 -0.0001769991 H2 -2.1371244134 -3.1323577642 0.0001190927 H3 -2.1267001285 -5.6082675699 0.0002281359 H4 2.1633621140 -5.6073166556 -0.0000939608 C20 0.0127910023 -7.2402494740 0.0001875102 C9 -4.9963589347 2.8590574509 -0.0000891279 C10 -3.7832729322 0.7739943833 -0.0002359282 C11 -2.5789473610 2.8680972607 0.0001844170 C12 -3.7856179180 3.5592630178 0.0001384748 C13 -4.9897871482 1.4579302579 -0.0002754525 H6 -3.7814242520 -0.3107994531 -0.0003958206 H7 -1.6435507734 3.4171148090 0.0003653495 H8 -3.7929910958 4.6458760758 0.0002804621 H9 -5.9369499266 0.9299696520 -0.0004538750 C21 -6.2759798949 3.6087879761 -0.0001254798 C14 4.9733789412 2.9000324625 -0.0000393355 C15 2.5611281233 2.8902090746 0.0002875529 C16 3.7740397656 0.8010548558 -0.0003468489 C17 4.9754326749 1.5013864105 -0.0003647546 C18 3.7561672772 3.5940124130 0.0002851560 H11 1.6203359193 3.4302924500 0.0005481529 H12 3.7826198416 -0.2835212530 -0.0005905757 H13 5.9205517375 0.9651570583 -0.0006260259 H14 3.7717298163 4.6782664684 0.0005351358 C19 6.2619285583 3.6343907657 -0.0000240029 O4 6.3715559304 4.8393361291 0.0002774629 H16 7.1667653524 2.9904966187 -0.0003139227 O6 1.0008137746 -7.9386181132 0.0001617477 H5 -0.9977006501 -7.7009514751 0.0002972982 O5 -7.3746667455 3.1020747284 -0.0003314215 H10 -6.1699073980 4.7142727014 0.0000529015 X= C(O)CH3 C1 -0.0155118205 -2.9460549769 0.0017758265 B1 -0.0081262374 -1.3928597339 0.0021110368 O1 0.0061011900 1.3716433439 0.0119457533 O2 -1.1929195930 -0.6807669729 0.0025560825 O3 1.1837005052 -0.6929536319 0.0026999544 B2 1.2080821972 0.6891580603 0.0084472602 B3 -1.2029913201 0.7014412496 0.0060118127 C2 2.5570527682 1.4589724297 0.0104736257 C3 -2.5435321399 1.4858497207 0.0023136053 C4 -0.0288978816 -5.7701475922 0.0038698985 C5 1.1861959322 -3.6766639999 -0.0039095545 C6 -1.2227110480 -3.6619772286 0.0078903380 C7 -1.2324063311 -5.0530547113 0.0098130599 C8 1.1819899017 -5.0641363858 -0.0037652746 H1 2.1314061680 -3.1441703851 -0.0085885412 H2 -2.1629352102 -3.1209202504 0.0117271419 H3 -2.1827528081 -5.5747434596 0.0153849731 H4 2.1081217663 -5.6268646024 -0.0089063241 C20 0.0182333560 -7.2733039432 0.0052027417 C9 -4.9796659636 2.9145654053 -0.0081843741 C10 -3.7783992787 0.8130341465 -0.0136727334 C11 -2.5572380467 2.8893180631 0.0130407690 C12 -3.7555903847 3.5956592826 0.0083512234 C13 -4.9764432451 1.5129489499 -0.0192280155 H6 -3.7920903724 -0.2717753151 -0.0222442962 H7 -1.6174996030 3.4310871621 0.0251561529 H8 -3.7299044516 4.6794017511 0.0172207454 H9 -5.9278522837 0.9941448589 -0.0321556921 C21 -6.3032552642 3.6282533018 -0.0148608065 C14 5.0100857846 2.8584374767 0.0127884268 C15 2.5895343042 2.8648674232 0.0253409971 C16 3.7804170636 0.7711125391 -0.0031711608 C17 4.9902278021 1.4577660326 -0.0026745661 C18 3.7935219179 3.5544384361 0.0271784943 H11 1.6560027019 3.4175462556 0.0357590260 H12 3.7815195292 -0.3136194627 -0.0145851403 H13 5.9168651163 0.8952128560 -0.0141211958 H14 3.8181660810 4.6378216723 0.0393794303 C19 6.2884581311 3.6503158025 0.0150598812 O4 6.2595287743 4.8657406796 0.0364847883 C24 7.6106552698 2.9080472103 -0.0100449341 O6 1.0852888575 -7.8558034726 -0.0194100367 C22 -1.2855505419 -8.0474472013 0.0382545709 O5 -7.3426704380 2.9975014635 -0.0317257598 C23 -6.3186293285 5.1446140026 -0.0004598037 H5 -1.9025729603 -7.8191569980 -0.8360480155 H10 -1.8740136526 -7.7957345916 0.9254558037 H15 -1.0628023592 -9.1130533896 0.0477608368 H17 -7.3520986160 5.4868671945 -0.0073429529 H18 -5.8000568070 5.5540551124 -0.8725033200 H19 -5.8171702811 5.5373287897 0.8890855234 H16 7.6944640672 2.2782937809 -0.9007357500 H20 7.7137505885 2.2537060820 0.8607436170 H21 8.4224536931 3.6334486991 -0.0084855562 X = SiMe3 C1 0.0169928415 -2.9400993589 -0.0100684787 B1 0.0089036481 -1.3897981845 -0.0085671192 O1 -0.0069333803 1.3760933458 -0.0051674914 O2 -1.1836083813 -0.6898035096 -0.0000161313 O3 1.1933260529 -0.6761840705 -0.0151412954 B2 1.2032012609 0.7067419387 -0.0121021705 B3 -1.2093200307 0.6928557522 0.0008463292 C2 2.5420149271 1.4883236331 -0.0151871432 C3 -2.5565003371 1.4598217108 0.0086746136 C4 0.0308755001 -5.7893349685 -0.0098564327 C5 1.2211140110 -3.6608120898 -0.0226204638 C6 -1.1819167088 -3.6727229341 0.0018509788 C7 -1.1728330434 -5.0630001768 0.0022169976 C8 1.2263030224 -5.0534998175 -0.0227336349 H1 2.1629902658 -3.1210726546 -0.0324195967 H2 -2.1285163704 -3.1414777877 0.0111523814 H3 -2.1250492804 -5.5882576356 0.0117796309 H4 2.1812379782 -5.5710082397 -0.0333645159 Si1 0.0100834812 -7.6870810208 0.0016126037 C9 -5.0332435249 2.8687755965 0.0230299819 C10 -3.7816751125 0.7756817204 0.0181809691 C11 -2.5935119414 2.8643759779 0.0062461224 C12 -3.8031762202 3.5499375158 0.0130897142 C13 -4.9914249423 1.4655441275 0.0253308525 H6 -3.7836205907 -0.3098608212 0.0200703780 H7 -1.6610379433 3.4201247065 -0.0011407645 H8 -3.7835514288 4.6373227683 0.0107214240 H9 -5.9162222483 0.8959188924 0.0328359967 Si2 -6.6680698530 3.8332447020 0.0321503035 C14 5.0039839605 2.9230937555 -0.0177857893 C15 2.5652825151 2.8913993712 -0.0120980100 C16 3.7754347019 0.8153421104 -0.0196918882 C17 4.9756147067 1.5172926877 -0.0209235351 C18 3.7693500785 3.5913328288 -0.0133839300 H11 1.6274163274 3.4380882875 -0.0084300959 H12 3.7879197205 -0.2701233958 -0.0219624333 H13 5.9061946031 0.9544143533 -0.0242646259 H14 3.7409791569 4.6771465592 -0.0107714814 Si3 6.6591153244 3.8523326533 -0.0183008299 C26 -0.9682644491 -8.3057030518 -1.4923414833 C27 -0.8219391664 -8.2840696429 1.5900864361 C25 1.7760626312 -8.3496568728 -0.0782096324 C22 -8.1234621702 2.6309967177 0.0522368614 C23 -6.7573540063 4.9128328471 -1.5165260061 C24 -6.7296662943 4.9309953261 1.5693480914 C19 6.3508248786 5.7147953036 -0.0122273154 C20 7.6353335179 3.3750859016 -1.5646058833 C21 7.6408622558 3.3662563425 1.5217843926 H15 5.7956662774 6.0394471965 0.8730756473 H22 5.7919320884 6.0446876586 -0.8932247633 H23 7.3009462204 6.2588046078 -0.0125740084 H20 7.1003005385 3.6536518045 -2.4774476474 H24 7.8207129236 2.2977337569 -1.6139308406 H25 8.6099335671 3.8737381423 -1.5884740824 H21 7.1089083746 3.6393162165 2.4380913205 H26 8.6154263049 3.8649994748 1.5452320408 H27 7.8266238733 2.2886670860 1.5641441913 H10 -9.0711380838 3.1792205341 0.0577701742 H28 -8.1184912902 1.9900031432 0.9390590306 H29 -8.1347240326 1.9798986824 -0.8271401098 H18 -7.6782959298 5.5049357226 -1.5352003003 H30 -6.7361377582 4.3078060407 -2.4279264269 H31 -5.9193278084 5.6142019531 -1.5739274845 H19 -7.6504463983 5.5229631170 1.5977476431 H32 -5.8911854290 5.6333476199 1.6031640028 H33 -6.6915283216 4.3368533127 2.4873258330 H17 1.7731063699 -9.4444906774 -0.0818958028 H34 2.3765558612 -8.0336763732 0.7802141080 H35 2.2978665366 -8.0269175725 -0.9842818018 H5 -1.9970703699 -7.9328180479 -1.4905048035 H36 -1.0199490262 -9.3994303877 -1.5064767851 H37 -0.5093748486 -7.9855539983 -2.4325382192 H16 -1.8445230353 -7.9052905075 1.6811705330 H38 -0.2740301193 -7.9529037068 2.4774015407 H39 -0.8756424292 -9.3772359817 1.6245897930 1:1 boroxine:NH3 adducts (compound 3) X = H O1 1.5206522705 -1.2170194825 0.4081458921 B1 2.6488504191 -1.2082570513 -0.3541345684 O2 3.2359794213 0.0000730848 -0.7068328888 B2 2.6497675888 1.2089219949 -0.3536974881 O3 1.5206888345 1.2185462592 0.4072156102 B3 0.9492325840 0.0009036103 0.9475841278 C12 3.2820788393 -2.5436792612 -0.8622762832 C6 3.2856991679 2.5434519647 -0.8606802080 C18 0.7332001038 0.0010390321 2.5390059140 C19 0.2809807305 -0.0002527495 5.3285603690 H17 0.7043136908 2.1462090989 2.7324948089 C21 0.6043730905 1.2000705314 3.2574946217 C20 0.6357209076 -1.1984333560 3.2614796825 H19 0.3501198498 -2.1466869724 5.1746173050 C23 0.4125777481 -1.2042835197 4.6382517238 C22 0.3808346517 1.2046800687 4.6342496404 H20 0.1116575587 -0.0006522525 6.4010731146 H18 0.2936205021 2.1468880034 5.1675808545 H3 0.7590290025 -2.1431623932 2.7392050006 N1 -0.6275556620 0.0003637721 0.2867100145 C7 4.4260815159 4.9505524989 -1.7761638029 C8 2.7245426786 3.7861029556 -0.5233270582 C9 4.4347445027 2.5396661838 -1.6680045889 C10 5.0015442164 3.7283164762 -2.1223681713 C11 3.2848216514 4.9784374480 -0.9743461867 H2 1.8393722101 3.8115202424 0.1045710389 H9 4.8862459153 1.5905470478 -1.9380660611 H10 5.8912392536 3.7044443527 -2.7443478485 H11 2.8369348925 5.9292223542 -0.7011990703 H12 4.8664716952 5.8786050068 -2.1282422702 C13 4.4170376440 -4.9524369934 -1.7802604794 C14 4.4328113790 -2.5418086425 -1.6671946482 C15 2.7164498653 -3.7853297113 -0.5286516845 C16 3.2739856947 -4.9784455788 -0.9809828227 C17 4.9969845221 -3.7312747252 -2.1226890387 H1 4.8877938609 -1.5935500771 -1.9344283411 H13 1.8298123977 -3.8093909130 0.0972251171 H14 2.8225056768 -5.9284061400 -0.7109029667 H15 5.8880880421 -3.7088773066 -2.7426948378 H16 4.8552438239 -5.8811150324 -2.1334050689 H4 -0.5940775267 0.0030461433 -0.7311723614 H5 -1.1420612645 0.8226931176 0.5932548473 H6 -1.1383779185 -0.8258173467 0.5890386196 X = CH3 O1 1.5601207823 -1.2179364534 0.4419512260 B1 2.6729592769 -1.2093233752 -0.3439591989 O2 3.2512867141 -0.0000862091 -0.7094190817 B2 2.6725257091 1.2092934783 -0.3444318875 O3 1.5579084422 1.2179652566 0.4389428883 B3 0.9895807388 0.0000882703 0.9809042707 C12 3.2944315330 -2.5433299280 -0.8652540927 C6 3.2964649967 2.5427745152 -0.8639896347 C18 0.7633443326 0.0014326743 2.5696668799 C19 0.2867938902 0.0018871175 5.3822979241 H17 0.7241649310 2.1456817259 2.7718551410 C21 0.6232506490 1.1964108506 3.2914424987 C20 0.6668625204 -1.1929540810 3.2991623872 H19 0.3788725651 -2.1409216413 5.2066494234 C23 0.4349393277 -1.1947637554 4.6737448023 C22 0.3907461039 1.1987610267 4.6659625663 C3 0.0085092831 0.0017099045 6.8659207368 H18 0.2997806879 2.1456969743 5.1927753684 H3 0.8009045270 -2.1409443190 2.7851699427 N1 -0.5907989791 -0.0025082281 0.3123232149 C7 4.4221555532 4.9732349874 -1.8186715487 C8 2.7432463236 3.7881928345 -0.5243136913 C9 4.4276931783 2.5471551337 -1.6944385640 C10 4.9788155707 3.7368803254 -2.1629162890 C11 3.2918713803 4.9777905138 -0.9920641698 H2 1.8684433803 3.8194450655 0.1180414054 H9 4.8791736041 1.6014617094 -1.9769308402 H10 5.8543921517 3.7066427577 -2.8062816572 H11 2.8391584027 5.9260356861 -0.7128610775 C1 5.0353107501 6.2654014068 -2.2988915572 C13 4.4140221210 -4.9749581874 -1.8241610471 C14 4.4260209938 -2.5491362742 -1.6953147401 C15 2.7378390937 -3.7878690286 -0.5282204206 C16 3.2834361717 -4.9780669397 -0.9981318856 C17 4.9742072257 -3.7393794880 -2.1657165216 H1 4.8800482900 -1.6040947836 -1.9759131003 H13 1.8625761537 -3.8180932456 0.1135430946 H14 2.8279314775 -5.9255988358 -0.7211394441 H15 5.8501101030 -3.7102765206 -2.8087100639 C2 5.0243659128 -6.2676405971 -2.3065627673 H4 -0.5550530884 0.0011337932 -0.7054252716 H5 -1.1068671652 0.8186878831 0.6189360213 H6 -1.1002066744 -0.8298967326 0.6133165946 H7 4.2735762516 7.0241992462 -2.4967179410 H8 5.6125352689 6.1215830928 -3.2153351566 H12 5.7166394747 6.6814368198 -1.5480651526 H16 4.2625486727 -7.0304472678 -2.4875557886 H21 5.7194811905 -6.6764091486 -1.5644138690 H22 5.5863614772 -6.1271804739 -3.2329966265 H20 -1.0685351858 -0.0159899243 7.0687489294 H23 0.4128326744 0.8934174579 7.3516440730 H24 0.4429462605 -0.8726274933 7.3570993238 X = Cl O1 1.4516575483 -1.2169795160 0.3432356929 B1 2.6058932529 -1.2066634515 -0.3782137052 O2 3.2071396339 0.0002299427 -0.7079872801 B2 2.6069431740 1.2078250532 -0.3777046269 O3 1.4515055866 1.2194345456 0.3416705545 B3 0.8868527983 0.0014203058 0.8913231410 C12 3.2595938795 -2.5390557295 -0.8605443349 C6 3.2648830085 2.5387140215 -0.8580179890 C18 0.7280361524 0.0019982342 2.4891052227 C19 0.4156032655 0.0020723149 5.2788069219 H17 0.6818110776 2.1475817374 2.6857273821 C21 0.6192759646 1.1992456818 3.2115909980 C20 0.6827399389 -1.1949678977 3.2187870745 H19 0.5046470382 -2.1417649049 5.1545463561 C23 0.5281066500 -1.2082844240 4.6039473969 C22 0.4636128385 1.2127356309 4.5964737707 Cl1 5.1881235298 6.4265139022 -2.2503374615 H18 0.3907757353 2.1469300603 5.1414278451 H3 0.7938595958 -2.1416538864 2.6981873643 N1 -0.6941131457 0.0004352403 0.2688465894 C7 4.4465270914 4.9263708562 -1.7132602429 C8 2.7042944876 3.7833284076 -0.5320876785 C9 4.4394911684 2.5323418568 -1.6257734587 C10 5.0357550971 3.7136933014 -2.0566929506 C11 3.2826572031 4.9770022201 -0.9516456953 H2 1.7990941617 3.8172711344 0.0654858134 H9 4.8965034673 1.5842394765 -1.8886357027 H10 5.9436792857 3.6988057989 -2.6482084358 H11 2.8439893779 5.9337069406 -0.6931738917 Cl3 0.2209723558 0.0026157747 7.0276591365 C13 4.4313320414 -4.9298311662 -1.7209656536 C14 4.4360687529 -2.5360480966 -1.6254509446 C15 2.6921244785 -3.7819869097 -0.5400476016 C16 3.2653425604 -4.9771656539 -0.9624027431 C17 5.0274801333 -3.7189626803 -2.0588035712 H1 4.8984227777 -1.5894153944 -1.8842337750 H13 1.7852166126 -3.8134135773 0.0550550762 H14 2.8210044707 -5.9324896652 -0.7085433384 H15 5.9368907650 -3.7067014171 -2.6480712024 Cl2 5.1665177811 -6.4318458960 -2.2616239597 H4 -0.6789504237 0.0055333068 -0.7496084143 H5 -1.2056243442 0.8212600553 0.5847961205 H6 -1.2000202336 -0.8269410440 0.5766418733 X = OMe O1 1.5931364754 -1.1979067867 0.4979148857 B1 2.6840033708 -1.2220896557 -0.3194000547 O2 3.2692650055 -0.0284243244 -0.7260085468 B2 2.7315827008 1.1974400269 -0.3510251918 O3 1.6439631418 1.2376688207 0.4702691211 B3 1.0459717700 0.0382447374 1.0174641871 C12 3.2700287137 -2.5714731644 -0.8307568425 C6 3.3647457112 2.5099806178 -0.9010927282 C18 0.7936653321 0.0620657994 2.5990646491 C19 0.2591870733 0.1116503914 5.3837766028 H17 0.9085585245 2.1984386937 2.7951282854 C21 0.7307727989 1.2615301279 3.3155503156 C20 0.5872341039 -1.1213911895 3.3335581647 H19 0.1726568637 -2.0257086788 5.2544741210 C23 0.3230070792 -1.1070196270 4.6967764877 C22 0.4695432229 1.3035664374 4.6876352910 O4 -0.0091776359 0.0298347958 6.7226889230 H18 0.4420451779 2.2601461895 5.1941799376 H3 0.6560165421 -2.0806331162 2.8262008822 N1 -0.5336174003 0.0650514996 0.3214660037 C7 4.5007673163 4.8913552394 -1.9132865999 C8 2.8494838015 3.7753580173 -0.5564553050 C9 4.4660428448 2.4858313775 -1.7653137186 C10 5.0379563346 3.6522517235 -2.2727037842 C11 3.3993773619 4.9476973520 -1.0492231953 H2 1.9988372094 3.8322019964 0.1160647987 H9 4.8902751959 1.5284170542 -2.0514516621 H10 5.8904121378 3.5840992550 -2.9371112508 H11 3.0005126176 5.9203825540 -0.7812825614 O5 4.9749002953 6.0941886150 -2.3489200981 C13 4.3193356888 -5.0246253962 -1.7608204912 C14 4.3728593481 -2.6139449711 -1.7054684326 C15 2.7185702520 -3.7986031422 -0.4416682166 C16 3.2239160614 -5.0178546494 -0.8922080632 C17 4.8935416442 -3.8125339574 -2.1662188536 H1 4.8275837423 -1.6818034331 -2.0255728401 H13 1.8707755148 -3.8033686782 0.2367481584 H14 2.7658955346 -5.9426397271 -0.5630226598 H15 5.7444113628 -3.8416626734 -2.8385842595 O6 4.8962220953 -6.1535726101 -2.2641190594 H4 -0.4890854940 0.0286562449 -0.6950912505 H5 -1.0208294112 0.9161928675 0.5909835329 H6 -1.0790095997 -0.7293984706 0.6470235870 C3 -0.0643498109 1.2284651175 7.4792902783 C1 6.0964218840 6.1088693188 -3.2180973931 C2 4.3653858435 -7.4125044725 -1.8856532777 H8 5.8789442297 5.5956043879 -4.1606949649 H16 6.9738560765 5.6510722090 -2.7491117659 H20 6.3024774810 7.1587274998 -3.4192140816 H12 3.3232051271 -7.5196386665 -2.2051963219 H21 4.4321935838 -7.5661540567 -0.8034053813 H22 4.9763736867 -8.1566214128 -2.3935188597 H7 -0.8597797906 1.8930722963 7.1241704618 H23 0.8907580223 1.7642251398 7.4546995012 H24 -0.2801514679 0.9257077095 8.5025230237 X = CF3 O1 1.4538815602 -1.2285963856 0.2936218497 B1 2.6033489028 -1.2159514945 -0.4328250068 O2 3.2004009441 -0.0094136323 -0.7713195250 B2 2.5986325305 1.1955415814 -0.4353698298 O3 1.4441518760 1.2046295789 0.2830795949 B3 0.8842682494 -0.0120050213 0.8396838634 C12 3.2541306208 -2.5571768890 -0.9062414483 C6 3.2511958511 2.5390101736 -0.8996458009 C18 0.7470005772 -0.0028140005 2.4418680180 C19 0.4839835386 0.0192939872 5.2465903144 H17 0.7222545435 2.1445151480 2.6202383576 C21 0.6592333151 1.2018104368 3.1553303489 C20 0.7070168087 -1.1957078244 3.1782777517 H19 0.5615590519 -2.1281650356 5.1139061884 C23 0.5766129673 -1.1937688619 4.5644436073 C22 0.5280190525 1.2217486847 4.5407013085 C3 0.2840301927 0.0331693503 6.7350672085 H18 0.4752552028 2.1653327961 5.0718957564 H3 0.8063499969 -2.1452487052 2.6611938785 N1 -0.6971507044 -0.0216954442 0.2379462222 C7 4.4099573799 4.9647715840 -1.7109748272 C8 2.6753693361 3.7696548810 -0.5475108879 C9 4.4243593999 2.5572465397 -1.6680569847 C10 5.0042904087 3.7558233695 -2.0728382158 C11 3.2430365043 4.9739368045 -0.9448675564 H2 1.7691361640 3.7790615586 0.0484953997 H9 4.8884717136 1.6188666870 -1.9517385413 H10 5.9088462737 3.7523852384 -2.6696243078 H11 2.7831889282 5.9153893854 -0.6670333929 C1 5.0518653291 6.2691900083 -2.0951364826 C13 4.4060651792 -4.9778746811 -1.7422422945 C14 4.4256696365 -2.5708663429 -1.6773275157 C15 2.6766355331 -3.7898001663 -0.5639889644 C16 3.2407566606 -4.9916421714 -0.9738545839 C17 5.0024143948 -3.7668717667 -2.0939631474 H1 4.8907627580 -1.6308953311 -1.9539954834 H13 1.7714724658 -3.8029609716 0.0335966169 H14 2.7792526401 -5.9346462556 -0.7041720606 H15 5.9057063728 -3.7599182652 -2.6926652697 C2 5.0451729972 -6.2795201375 -2.1401268809 H4 -0.6928663926 -0.0220943539 -0.7807977501 H5 -1.2098297533 0.7990116737 0.5531977023 H6 -1.1985784155 -0.8490868830 0.5538446750 F7 4.1365865080 7.2405956136 -2.3232204064 F8 5.8070918404 6.1639731856 -3.2114346936 F9 5.8697061685 6.7351851748 -1.1159456565 F4 4.1285399649 -7.2498439920 -2.3670149495 F6 5.8714758147 -6.7511618495 -1.1708332173 F5 5.7912483581 -6.1666907084 -3.2618484933 F2 -1.0367286887 0.0357535792 7.0635402447 F1 0.8237911314 1.1284804919 7.3170242198 F3 0.8255550734 -1.0490713273 7.3392154015 X = CHO O1 1.5350318965 -1.2227178914 0.4054637620 B1 2.6669612671 -1.2058546568 -0.3480776399 O2 3.2526311928 0.0037685516 -0.6954792879 B2 2.6574891132 1.2073126723 -0.3441157989 O3 1.5247944714 1.2126623899 0.4084451375 B3 0.9547258736 -0.0079361441 0.9456717895 C12 3.3101112109 -2.5395629374 -0.8577955324 C6 3.2908194163 2.5487325090 -0.8455591004 C18 0.7607025623 -0.0108362129 2.5430960607 C19 0.3469444223 -0.0217770130 5.3373404751 H17 0.8378147288 2.1319818044 2.7525816712 C21 0.7022690075 1.1873255547 3.2705242319 C20 0.6160315381 -1.2161645873 3.2557195435 H19 0.3044622482 -2.1612228207 5.1735366701 C23 0.4106465173 -1.2290795000 4.6287821624 C22 0.4998740559 1.1855887437 4.6483863608 C2 5.0454896280 -6.2087443439 -2.2657960646 H18 0.4648173727 2.1240121233 5.1962196627 H3 0.6884391986 -2.1591762133 2.7215491857 N1 -0.6173147004 -0.0132299386 0.3025868142 C7 4.4150798770 4.9658635525 -1.7505233449 C8 2.7014753584 3.7872402668 -0.5281054279 C9 4.4578185275 2.5507497406 -1.6247563238 C10 5.0160904283 3.7443721969 -2.0716346828 C11 3.2494369690 4.9812923927 -0.9723841718 H2 1.8016376872 3.8019733591 0.0781507709 H9 4.9285277036 1.6069932942 -1.8779754114 H10 5.9215666873 3.7330127994 -2.6726650052 H11 2.7955444661 5.9358531872 -0.7290142146 C3 5.0184008578 6.2278038446 -2.2368276885 C13 4.4576204707 -4.9373553473 -1.7852147781 C14 4.4568502017 -2.5266612690 -1.6737507935 C15 2.7545062136 -3.7822933121 -0.5155584633 C16 3.3194136368 -4.9682665876 -0.9720733818 C17 5.0263557822 -3.7053052173 -2.1340817831 H1 4.9003249516 -1.5743173989 -1.9439679869 H13 1.8738409398 -3.8130269346 0.1173830878 H14 2.8809165102 -5.9245413841 -0.6987617477 H15 5.9100145325 -3.6960829689 -2.7628523230 C1 0.1271882883 -0.0085065069 6.8000424223 H4 -0.5901381838 -0.0191209809 -0.7157783920 H5 -1.1309515273 0.8128811568 0.6017474165 H6 -1.1320659261 -0.8351776823 0.6112587092 O5 -0.0320659194 -0.9905663208 7.4911810359 H12 4.5165113922 -7.1243410364 -1.9249697640 O6 6.0221506041 -6.3002274273 -2.9754661602 H8 0.1127324328 1.0033652847 7.2589568085 O4 4.5770250029 7.3358898447 -2.0277153563 H7 5.9451266528 6.1007394469 -2.8358908694 X = C(O)CH3 O1 1.5338051658 -1.2164927098 0.4141933098 B1 2.6651606395 -1.2123747472 -0.3412318746 O2 3.2603006797 -0.0084599397 -0.6936738967 B2 2.6733166540 1.2017104783 -0.3496375480 O3 1.5398847595 1.2186929262 0.4022476629 B3 0.9636324686 0.0054778497 0.9485674498 C12 3.2949325727 -2.5531953179 -0.8466077018 C6 3.3161881401 2.5354055910 -0.8570030207 C18 0.7682328214 0.0145806075 2.5447938714 C19 0.3497391572 0.0314097067 5.3513597763 H17 0.8664361834 2.1561000156 2.7446896708 C21 0.7208808381 1.2153670201 3.2671458610 C20 0.6087280304 -1.1802569711 3.2683767434 H19 0.2832508023 -2.1036429707 5.1925273471 C23 0.4013330585 -1.1768684580 4.6422098867 C22 0.5180887352 1.2289270470 4.6452761412 C2 5.0504360309 -6.2403572595 -2.2836102687 H18 0.4968105210 2.1802083864 5.1656462352 H3 0.6706828738 -2.1305728096 2.7452775183 N1 -0.6107480504 0.0058735187 0.3057543954 C7 4.4691975450 4.9486739490 -1.7768942449 C8 2.7391352203 3.7804601887 -0.5511717585 C9 4.4849478428 2.5291158725 -1.6327064160 C10 5.0563105766 3.7148065477 -2.0857100217 C11 3.3007232227 4.9662483361 -1.0022409372 H2 1.8372946727 3.8102753828 0.0517231699 H9 4.9512045487 1.5815238694 -1.8809198443 H10 5.9614980450 3.6709409866 -2.6810803239 H11 2.8527540825 5.9244536843 -0.7656852210 C3 5.0412806985 6.2564293348 -2.2420595033 C13 4.4186159279 -4.9798650880 -1.7677659080 C14 4.4375854927 -2.5603055552 -1.6652709725 C15 2.7314704489 -3.7902870980 -0.4991548413 C16 3.2810209179 -4.9862605761 -0.9494830621 C17 4.9910743552 -3.7497064612 -2.1196149581 H1 4.8931501963 -1.6160832846 -1.9446429339 H13 1.8522831079 -3.8116117108 0.1365008437 H14 2.8192632596 -5.9233049562 -0.6586599044 H15 5.8720191437 -3.7518738395 -2.7510544381 C1 0.1234921262 -0.0125819548 6.8327635549 H4 -0.5844977402 -0.0078976860 -0.7124974776 H5 -1.1182678623 0.8373650145 0.5999410437 H6 -1.1291007442 -0.8108115749 0.6220317706 O5 -0.0503183906 -1.0735114818 7.4038784169 C24 0.1143314731 1.2901327394 7.6119316028 O6 6.0304726110 -6.1935213841 -3.0032464182 C5 4.4458599530 -7.5763867540 -1.8921967047 O4 4.4923122745 7.3066184572 -1.9649710158 C4 6.3167596724 6.2474844752 -3.0639315311 H7 6.1860907998 5.6816293662 -3.9911753791 H8 7.1392352318 5.7815372441 -2.5131407439 H20 6.5865162304 7.2736994457 -3.3078358117 H16 3.4078675138 -7.6550240189 -2.2291731491 H21 4.4452674442 -7.7076891552 -0.8060550006 H22 5.0295946122 -8.3745181824 -2.3478411769 H12 -0.6774905189 1.9574048498 7.2584496478 H23 1.0621639920 1.8250127235 7.5013938354 H24 -0.0507391044 1.0698417481 8.6653604100 X = SiMe3 O1 1.5021319563 -1.2180266487 0.3744784423 B1 2.6366945831 -1.2031529502 -0.3780808153 O2 3.2226409188 0.0080116386 -0.7225633600 B2 2.6294087823 1.2135845773 -0.3697835387 O3 1.4952430745 1.2170943174 0.3831882374 B3 0.9349754355 -0.0041369881 0.9273541317 C12 3.2810659283 -2.5346659762 -0.8803337855 C6 3.2670999307 2.5506714245 -0.8655191991 C18 0.7517774835 -0.0103656608 2.5226380687 C19 0.3771682403 -0.0209548144 5.3604675464 H17 0.6988661902 2.1342418487 2.7283240987 C21 0.6261988433 1.1834335677 3.2500602923 C20 0.6893529818 -1.2072141049 3.2491740173 H19 0.4760791984 -2.1692742571 5.1490350127 C23 0.5072419705 -1.2135862865 4.6325053235 C22 0.4431962004 1.1787913261 4.6309931985 Si3 5.2374117099 6.6017173594 -2.3648753791 H18 0.3612139152 2.1336365621 5.1465842764 H3 0.8097646653 -2.1526181917 2.7267968586 N1 -0.6498739409 -0.0069863285 0.2946971901 C7 4.4346026632 4.9942778820 -1.7626124935 C8 2.7114282687 3.7922468274 -0.5241567250 C9 4.4204820844 2.5557005338 -1.6661951636 C10 4.9891269958 3.7480433792 -2.1030939244 C11 3.2808551379 4.9855980702 -0.9624980016 H2 1.8222610921 3.8196816369 0.0985683513 H9 4.8746335331 1.6098068716 -1.9445038332 H10 5.8840187547 3.7013002696 -2.7199031137 H11 2.8168718296 5.9239209711 -0.6713266590 Si1 0.1466696350 0.0009931014 7.2397330313 C13 4.4589988113 -4.9704192928 -1.7856519609 C14 4.4380434045 -2.5334027020 -1.6725460168 C15 2.7240278446 -3.7806793448 -0.5499468753 C16 3.2979523103 -4.9677832881 -0.9921875005 C17 5.0134355046 -3.7234296852 -2.1143031297 H1 4.8928959396 -1.5853266327 -1.9423121282 H13 1.8308053007 -3.8130612824 0.0666453422 H14 2.8313549012 -5.9088150747 -0.7086816387 H15 5.9112428711 -3.6734987230 -2.7240783153 Si2 5.2257088262 -6.6041998414 -2.3636889799 H4 -0.6314607568 0.0043441188 -0.7235198653 H5 -1.1636885365 0.8102077393 0.6157466063 H6 -1.1512672753 -0.8386330347 0.5977267666 C4 -1.4854439106 0.8594138496 7.6632416728 C5 1.5729211406 0.9523058119 8.0368457828 C24 0.1168589527 -1.7658574888 7.9078862645 C1 3.9590851945 -7.5597920335 -3.3929351266 C2 5.7062054751 -7.6351018984 -0.8532167036 C3 6.7605436211 -6.2641330748 -3.4102124176 C27 4.2507845832 8.0883472215 -1.7442719633 C25 5.2726989655 6.6127873664 -4.2554944599 C26 7.0070067744 6.6996365070 -1.7066528125 H8 3.0453049203 -7.7643335558 -2.8265716267 H25 4.3599686583 -8.5240953163 -3.7223936005 H26 3.6676693313 -7.0008670084 -4.2873192490 H21 4.8441661975 -7.8442395750 -0.2123687674 H27 6.4488403082 -7.1186785997 -0.2376255576 H28 6.1341150485 -8.5990124768 -1.1479874064 H22 6.5290737645 -5.6767538383 -4.3039544526 H29 7.2084108358 -7.2037511793 -3.7495727315 H30 7.5305491687 -5.7247533351 -2.8502981703 H12 -2.3405117146 0.3238244363 7.2395071589 H31 -1.5193998003 1.8825187510 7.2760780104 H32 -1.6364461165 0.9168771217 8.7463118429 H16 1.6315707778 1.9813246217 7.6690808864 H33 2.5359842099 0.4783181909 7.8247705510 H34 1.4612250677 1.0015379541 9.1250683679 H20 -0.7024004658 -2.3546032516 7.4839371916 H35 -0.0181809408 -1.7622031064 8.9943478808 H36 1.0491830538 -2.3002718534 7.7016585447 H23 4.2625892449 6.5742573937 -4.6743538581 H37 5.8223263597 5.7558806701 -4.6569179123 H38 5.7552378516 7.5175782538 -4.6397128723 H24 7.0259862995 6.7081792633 -0.6127061658 H39 7.5116576856 7.6076191587 -2.0530689141 H40 7.6103527337 5.8472467734 -2.0335990988 H7 3.2194683465 8.0816045159 -2.1100169782 H41 4.7080704494 9.0216956964 -2.0883496593 H42 4.2141956596 8.1322224336 -0.6515107906 1:1 adduct of (PhBO)3:pyridine O1 1.5526892381 -1.2193585720 0.4886355117 B1 2.6313309285 -1.2072535515 -0.3392431797 O2 3.1784643655 0.0002579464 -0.7518217911 B2 2.6312882069 1.2076014009 -0.3386209446 O3 1.5524659775 1.2195101200 0.4889929629 B3 0.9490169758 -0.0000609492 0.9920057674 C12 3.2641469744 -2.5436024258 -0.8502086388 C6 3.2648019615 2.5438471858 -0.8489159296 C18 0.7024959593 -0.0002943787 2.5818312489 C19 0.2282493579 -0.0015159940 5.3697894373 H17 0.7048423384 2.1440551966 2.7841457879 C21 0.5864707897 1.1971972501 3.3034234821 C20 0.5848357900 -1.1984547743 3.3022358748 H19 0.2716734393 -2.1484422489 5.2099989976 C23 0.3502669264 -1.2051260514 4.6769545751 C22 0.3521258937 1.2026737359 4.6782010655 H20 0.0488602603 -0.0020107253 6.4407632800 H18 0.2751390156 2.1454384933 5.2124320681 H3 0.7018407491 -2.1449564329 2.7819760082 N1 -0.6090885519 -0.0000457153 0.2813384930 C7 4.3993605700 4.9510884747 -1.7743914766 C8 2.7891465741 3.7883801325 -0.4046227758 C9 4.3270046473 2.5386378789 -1.7673733390 C10 4.8894891486 3.7269277627 -2.2282974160 C11 3.3472466767 4.9806974698 -0.8587908374 H2 1.9759880279 3.8161024254 0.3141858576 H9 4.7138122222 1.5880304096 -2.1198770711 H10 5.7103223845 3.7010425851 -2.9386811926 H11 2.9677141954 5.9325266616 -0.4991954907 H12 4.8374402630 5.8788078586 -2.1302595159 C13 4.3970152663 -4.9512809962 -1.7766381116 C14 4.3258067382 -2.5388059615 -1.7692448941 C15 2.7881795197 -3.7879655984 -0.4058010741 C16 3.3454199250 -4.9804954824 -0.8604285521 C17 4.8874686618 -3.7272948389 -2.2306401281 H1 4.7129139214 -1.5883750440 -2.1219244228 H13 1.9754467930 -3.8154480905 0.3135028764 H14 2.9656541152 -5.9321988876 -0.5007300760 H15 5.7079148294 -3.7017195865 -2.9414900910 H16 4.8344674094 -5.8791598148 -2.1328777562 C2 -3.1871944633 -0.0003583378 -0.7255662742 C3 -1.2358943923 1.1603314258 0.0328679249 C4 -1.2364182107 -1.1605510762 0.0346979186 C5 -2.5277428710 -1.1993633988 -0.4694964203 C24 -2.5272329163 1.1988011112 -0.4714521347 H4 -0.6610023947 2.0525544935 0.2406668092 H5 -0.6619970431 -2.0527298065 0.2440303751 H6 -3.0003564221 -2.1555529394 -0.6585952387 H7 -2.9995442616 2.1548008329 -0.6622083072 H8 -4.1975079248 -0.0005043234 -1.1200962812 1:2 adducts of (PhBO)3 and NH3 same face O1 1.1940289689 1.2020906926 0.0908848041 B1 0.0038606459 1.8180515156 -0.1836385441 O2 -1.1883472432 1.2062093369 0.0904236417 B2 -1.2343795412 -0.1321802848 0.6540104953 O3 -0.0008157748 -0.8538996477 0.5891463087 B3 1.2354985667 -0.1368629860 0.6535648598 C13 0.0063147045 3.2432249751 -0.8519552428 N1 -2.2322716676 -0.9575314094 -0.4977091482 C1 -2.0880059632 -0.2458288668 2.0196546479 N2 2.2296727871 -0.9654590554 -0.4995178091 H3 2.3419135227 -1.9413331330 -0.2376790947 H4 1.8075120417 -0.9189903487 -1.4237714232 H5 3.1504270007 -0.5360374278 -0.5420011953 C7 2.0897250605 -0.2543209591 2.0184771487 H7 -2.3478673012 -1.9328690280 -0.2353342996 H8 -1.8106156679 -0.9130812559 -1.4222796117 H9 -3.1514788712 -0.5247704857 -0.5397192758 C2 -3.6432047850 -0.4939044785 4.3704329929 C3 -2.0206232717 -1.3938052600 2.8249335825 C4 -2.9561237115 0.7765325184 2.4330926708 C5 -3.7232727526 0.6602128243 3.5928450106 C6 -2.7856490421 -1.5231304962 3.9836739850 H6 -1.3351385024 -2.1917743407 2.5508735217 H10 -3.0148261372 1.6873976816 1.8441232426 H11 -4.3783817376 1.4727200690 3.8943224277 H12 -2.7060288050 -2.4200753661 4.5915438822 H13 -4.2364659016 -0.5869595619 5.2751566034 C8 3.6457082942 -0.5101970117 4.3679212898 C9 2.0092532778 -1.3973371135 2.8295758493 C10 2.9713833459 0.7590375873 2.4253267935 C11 3.7391453850 0.6388106523 3.5842963590 C12 2.7745115070 -1.5304273357 3.9877741258 H2 1.3133450382 -2.1879401037 2.5605483585 H14 3.0405278607 1.6661388150 1.8316564927 H15 4.4051401749 1.4443931222 3.8804953898 H16 2.6844783638 -2.4231264705 4.6004221699 H17 4.2392644412 -0.6061794806 5.2721554918 C14 0.0105685109 5.7904748174 -2.0650373790 C15 -1.1934750136 3.9026051633 -1.1633594905 C16 1.2083757946 3.8983389340 -1.1637924876 C17 1.2156587889 5.1563571381 -1.7631694926 C18 -1.1965509670 5.1606055863 -1.7626253954 H1 -2.1353162044 3.4183104530 -0.9245576056 H18 2.1486250358 3.4107914167 -0.9251139139 H19 2.1579390873 5.6455134688 -1.9926231941 H20 -2.1371500274 5.6531111346 -1.9917013643 H21 0.0122032830 6.7718324129 -2.5301659137 opposite face O1 1.1844188695 0.9672555925 0.1175783485 B1 0.0012010606 1.6419540914 -0.0072812598 O2 -1.1864497255 0.9715614226 -0.1156493098 B2 -1.2463788442 -0.4773153647 -0.1333253928 O3 -0.0094723493 -1.1548822616 0.0460709960 B3 1.2344131237 -0.4806418870 0.1802332395 C13 -2.2103530030 -1.0841692149 -1.2757218544 C1 0.0056637785 3.2145670050 -0.0272551937 C7 2.2162562585 -1.0593698109 1.3212084900 N1 2.0613545272 -0.8610920365 -1.3195730517 H1 2.2321135046 -1.8605878932 -1.3911953120 H2 1.4807743186 -0.5805689510 -2.1071341308 H3 2.9523099438 -0.3754553925 -1.3841924591 N2 -2.1012145734 -0.8046630259 1.3596544252 H4 -2.2821317263 -1.7998674163 1.4602104088 H5 -2.9886539258 -0.3094527634 1.3931138877 H6 -1.5312509077 -0.5036042575 2.1473659818 C2 0.0134764474 6.0348075482 -0.0611416323 C3 1.1973015048 3.9399392732 0.1300169212 C4 -1.1819878805 3.9425936073 -0.2019312167 C5 -1.1831396507 5.3358881795 -0.2197012513 C6 1.2061623611 5.3332049548 0.1142170442 H8 2.1273508611 3.3975485233 0.2692894063 H9 -2.1151492170 3.4021931627 -0.3278056997 H11 -2.1138533847 5.8785955675 -0.3577170928 H12 2.1398476159 5.8738861889 0.2394227374 H13 0.0165022059 7.1207967503 -0.0740676200 C8 3.9549028702 -2.1041108237 3.2949541075 C9 2.1152966334 -2.3908690901 1.7559132034 C10 3.2132294261 -0.2668877993 1.9108822235 C11 4.0722683731 -0.7765253554 2.8853693379 C12 2.9701417765 -2.9121378375 2.7273882016 H7 1.3401314518 -3.0254498351 1.3333818589 H14 3.3025290647 0.7742605825 1.6136234985 H15 4.8295200570 -0.1371160933 3.3303760644 H16 2.8665798608 -3.9456470236 3.0463909563 H17 4.6208943470 -2.5040109604 4.0537840113 C14 -3.9160229904 -2.1763947587 -3.2526903227 C15 -3.1819813368 -0.3004163202 -1.9172950266 C16 -2.1176679099 -2.4316436583 -1.6603011091 C17 -2.9564376357 -2.9763112213 -2.6328741406 C18 -4.0246049403 -0.8335319866 -2.8936949824 H10 -3.2641285409 0.7517017588 -1.6590539811 H18 -1.3614698905 -3.0608020571 -1.1971604409 H19 -2.8598511380 -4.0219022062 -2.9121528240 H20 -4.7620972063 -0.2006602418 -3.3794098646 H21 -4.5693288194 -2.5945592206 -4.0126920139 1:2 adducts of (PhBO)3 and pyridine same face O1 1.1941977117 1.2855975881 0.2953628360 B1 0.0043283273 1.9316161222 0.1093502002 O2 -1.1802688479 1.3461576553 0.4595863006 B2 -1.2217241604 0.0142105065 1.0088105543 O3 0.0205167405 -0.6048782274 1.2743947516 B3 1.2636031576 0.0012593684 0.9533141253 C13 -0.0016794507 3.3570812192 -0.5573042753 C18 -1.2126388898 5.2954043066 -1.4113762004 C1 -2.3660098464 -0.2182265161 2.1113722539 H19 2.1347452041 5.7166689126 -1.8096535437 H20 -2.1539251929 5.8067481537 -1.5913744089 H21 -0.0139710458 6.8800830770 -2.2470696602 N2 1.9364833439 -1.0442083280 -0.3567877757 C7 2.3878635140 -0.0947023829 2.1012973820 H1 -2.1404887174 3.5790319062 -0.5117170596 H18 2.1375026349 3.4881880873 -0.7296112414 N1 -1.8858906769 -0.9312675167 -0.4268410761 C2 -4.3909565328 -0.6489326259 4.0403770826 C3 -2.3011501702 -1.2905696268 3.0134035957 C4 -3.4721490300 0.6383376560 2.2140631674 C5 -4.4727552189 0.4318110402 3.1633450479 C6 -3.2970622266 -1.5103334802 3.9647056292 H6 -1.4411877505 -1.9540308956 2.9833607286 H10 -3.5390800220 1.4961613514 1.5512367011 H11 -5.3129898469 1.1178295702 3.2257585451 H12 -3.2163583559 -2.3461800851 4.6544107459 H13 -5.1666205308 -0.8122518667 4.7827947881 C8 4.3523739790 -0.2614592652 4.1301827026 C9 2.1556049306 -0.8079964782 3.2858851014 C10 3.6323914565 0.5416913330 1.9689784475 C11 4.6043249906 0.4630246340 2.9643269494 C12 3.1217130913 -0.8946252996 4.2901457388 H2 1.1894206165 -1.2822867910 3.4294679038 H14 3.8390491669 1.1252772873 1.0753585172 H15 5.5560295559 0.9716871523 2.8374916832 H16 2.9100495720 -1.4468196295 5.2016907127 H17 5.1056317176 -0.3220598354 4.9102029710 C14 -0.0105994163 5.9002194741 -1.7787184541 C15 -1.2028313793 4.0395281005 -0.8076362069 C16 1.1953837012 3.9890336470 -0.9300744483 C17 1.1960542248 5.2446860759 -1.5342046133 C20 2.9828397922 -2.7124074948 -2.3060508819 C21 2.2431299664 -0.5588947006 -1.5652897825 C22 2.1447143064 -2.3424969813 -0.0952852408 C23 2.6634903343 -3.2106528705 -1.0441461281 C24 2.7690364345 -1.3640631791 -2.5695064109 H3 2.0568138485 0.4991879689 -1.6981415110 H5 1.8935361674 -2.6637826494 0.9084068258 H7 2.8224001601 -4.2524720879 -0.7918396094 H8 3.0074683583 -0.9324908805 -3.5342829131 H9 3.3969377408 -3.3649660422 -3.0672519242 C26 -3.0194388360 -2.4172284269 -2.4728288447 C27 -2.6085162220 -0.3282679609 -1.3783351576 C28 -1.7159654719 -2.2583911213 -0.4722291207 C29 -2.2653443226 -3.0387565416 -1.4802117986 C30 -3.1922136353 -1.0376683050 -2.4207974313 H4 -2.6987809739 0.7460907676 -1.2795073516 H22 -1.1202354609 -2.6768972777 0.3295679247 H23 -2.1066111009 -4.1108496184 -1.4807303937 H24 -3.7705733299 -0.5127328059 -3.1718125046 H25 -3.4654021705 -2.9995550212 -3.2721055984 opposite face O1 1.1726043165 0.9301862543 0.2031012926 B1 0.0032785400 1.5992102128 -0.0285499485 O2 -1.1690398083 0.9296942074 -0.2441575714 B2 -1.2423062295 -0.5142259383 -0.1436254863 O3 -0.0021684287 -1.1928179385 0.0010289209 B3 1.2401730785 -0.5167170464 0.1443844183 C13 -2.2501209648 -1.1843761545 -1.2134832344 C1 0.0063058673 3.1735822805 -0.0447199864 C7 2.2277727714 -1.1588271533 1.2501083197 H19 -3.3149443328 -4.2560976837 -2.2927224417 H20 -4.4270343094 -0.3631562553 -3.7238973236 H21 -4.6379463749 -2.8353151595 -3.8444252588 N1 2.0542177365 -0.7885198679 -1.3906759570 C18 -3.8577082436 -0.9911239295 -3.0440698384 H10 -2.9118534799 0.6732975037 -2.0657444057 H18 -1.8056833333 -3.2161091677 -0.6439469211 N2 -2.0374749356 -0.7359074486 1.4144094356 C2 0.0108629093 5.9950146655 -0.0693267982 C3 1.1699201488 3.9015202662 0.2493688499 C4 -1.1548820311 3.9000691501 -0.3514551186 C5 -1.1573623223 5.2934808055 -0.3672162113 C6 1.1768903926 5.2950464611 0.2408074935 H8 2.0796879991 3.3609417621 0.4915935007 H9 -2.0664742203 3.3583004010 -0.5838190799 H11 -2.0672011926 5.8345365740 -0.6110881968 H12 2.0884348475 5.8373319775 0.4755516512 H13 0.0126306642 7.0811210836 -0.0787026266 C8 3.9123850627 -2.3019314676 3.2184011690 C9 2.3565174615 -2.5510506417 1.3874441161 C10 2.9672923767 -0.3595050539 2.1333025218 C11 3.7990228251 -0.9177252911 3.1064073744 C12 3.1847956286 -3.1205781296 2.3533782874 H7 1.7915905104 -3.2045893397 0.7266932141 H14 2.8760489784 0.7203718147 2.0641052193 H15 4.3559262848 -0.2720868784 3.7799430641 H16 3.2649286552 -4.2013480409 2.4339772823 H17 4.5590542297 -2.7403346170 3.9728407649 C14 -3.9754766983 -2.3776573631 -3.1155712459 C15 -3.0059089875 -0.4079402522 -2.1034460718 C16 -2.3831789555 -2.5796597729 -1.3105085980 C17 -3.2317361333 -3.1737069186 -2.2434321296 C20 3.3589002813 -1.1925046944 -3.7970724648 C21 3.2190361469 -0.1712730253 -1.6379993965 C22 1.5224668697 -1.5982983049 -2.3149123758 C23 2.1498146810 -1.8265736973 -3.5338787112 C24 3.9017258787 -0.3468694630 -2.8311921393 H1 3.5853795984 0.4725920872 -0.8487440786 H3 0.5733098600 -2.0431119308 -2.0447240220 H4 1.6874937638 -2.4861656314 -4.2584106747 H5 4.8390256441 0.1707741879 -2.9965228462 H6 3.8709163541 -1.3502139282 -4.7404106019 C26 -3.3112091538 -1.0657764387 3.8487598149 C27 -1.5114040775 -1.5437968329 2.3436821450 C28 -3.1816972873 -0.0846264562 1.6705744072 C29 -3.8483072605 -0.2225203600 2.8777348493 C30 -2.1235281888 -1.7354118529 3.5765649541 H2 -0.5779983624 -2.0167277761 2.0667922398 H22 -3.5437915380 0.5562972364 0.8769652550 H23 -4.7687175808 0.3224885072 3.0498836351 H24 -1.6656742996 -2.3941870114 4.3046619961 H25 -3.8106715074 -1.1941866389 4.8031989489