SUPPORTING INFORMATION Effects of the halogenido ligands and tBu N-substituent on the electronic structure and Kumada-coupling catalytic activity of [Ni{tBuN(PPh2)2-?2P}X2], X = Cl, Br, I, complexes Polydoros-Chrysovalantis Ioannou,a Radek Coufal,b,c, Kalliopi Kakridi,a Catherine P. Raptopoulou,d Olga Trhlíková,e Vassilis Psycharis,*d Jirí Zedník,*c Panayotis Kyritsis,*a Jirí Vohlídal c a Inorganic Chemistry Laboratory, Department of Chemistry, National and Kapodistrian, University of Athens, Panepistimiopolis, Zografou, 15771 Athens, Greece, kyritsis@chem.uoa.gr b Technical University of Liberec, Faculty of Health Studies, Department of Science and Research, Studentska 1402/2, CZ-461 17, Liberec 1, Czech Republic, radek.coufal@tul.cz c Charles University, Faculty of Science, Department of Physical and Macromolecular Chemistry, Albertov 2030, CZ-128 43, Prague 2, Czech Republic, zednik@natur.cuni.cz d Institute of Nanoscience and Nanotechnolgy, N.C.S.R. “Demokritos”, Aghia Paraskevi 15310, Attiki, Greece, v.psycharis@inn.demokritos.gr e Institute of Macromolecular Chemistry, v.v.i., Academy of Sciences of the Czech Republic, Heyrovský Sq. 2, 16206 Prague 6, Czech Republic Content: Optimized Gaussian geometries This file may be imported to a molecular modeling program for visualization. One recommended program for visualization is Mercury. The Cambridge Crystallographic Data Centre (CCDC) offers the Mercury program at: http://www.ccdc.cam.ac.uk/pages/Home.aspx. @MOLECULE [Ni(P,P)Cl2] 63 67 1 SMALL USER_CHARGES **** **** @ATOM 1 C -3.5058 -1.3820 -0.9798 C.2 1 RES1 0.0101 2 C -2.3696 -1.3734 -0.1646 C.2 1 RES1 -0.1117 3 C -1.9973 -2.5343 0.5210 C.2 1 RES1 0.0469 4 C -2.7207 -3.7087 0.3446 C.2 1 RES1 0.0153 5 C -3.8298 -3.7236 -0.4987 C.2 1 RES1 0.0089 6 C -4.2304 -2.5582 -1.1490 C.2 1 RES1 0.0137 7 P -1.3034 0.0943 0.0286 P.3 1 RES1 0.4600 8 NI -0.0002 0.0718 1.7271 NI 1 RES1 9.7023 9 CL -1.7247 -0.0405 3.1441 CL 1 RES1 9.7325 10 C -2.3637 1.5516 -0.2155 C.2 1 RES1 -0.1337 11 C -3.5188 1.6488 0.5727 C.2 1 RES1 0.0283 12 C -4.3009 2.7968 0.5093 C.2 1 RES1 0.0094 13 C -3.9342 3.8530 -0.3224 C.2 1 RES1 0.0084 14 C -2.7740 3.7667 -1.0874 C.2 1 RES1 0.0058 15 C -1.9851 2.6220 -1.0281 C.2 1 RES1 0.0510 16 N -0.0005 0.0883 -1.1538 N.3 1 RES1 -0.5061 17 P 1.3027 0.0953 0.0285 P.3 1 RES1 0.4598 18 C 2.3729 -1.3691 -0.1667 C.2 1 RES1 -0.1121 19 C 2.0060 -2.5316 0.5192 C.2 1 RES1 0.0470 20 C 2.7335 -3.7032 0.3411 C.2 1 RES1 0.0154 21 C 3.8410 -3.7139 -0.5044 C.2 1 RES1 0.0089 22 C 4.2363 -2.5468 -1.1549 C.2 1 RES1 0.0137 23 C 3.5079 -1.3733 -0.9837 C.2 1 RES1 0.0101 24 C -0.0005 -0.3985 -2.5777 C.3 1 RES1 -0.2123 25 C -1.2331 0.1314 -3.2995 C.3 1 RES1 0.0216 26 C 1.2284 0.1372 -3.3013 C.3 1 RES1 0.0219 27 C 0.0026 -1.9271 -2.6245 C.3 1 RES1 0.0457 28 CL 1.7241 -0.0437 3.1442 CL 1 RES1 9.7325 29 C 2.3598 1.5553 -0.2137 C.2 1 RES1 -0.1336 30 C 3.5140 1.6542 0.5755 C.2 1 RES1 0.0284 31 C 4.2939 2.8038 0.5138 C.2 1 RES1 0.0093 32 C 3.9259 3.8599 -0.3175 C.2 1 RES1 0.0084 33 C 2.7665 3.7719 -1.0836 C.2 1 RES1 0.0058 34 C 1.9799 2.6255 -1.0259 C.2 1 RES1 0.0512 35 H 1.1658 -2.5018 1.2194 H 1 RES1 0.0443 36 H 2.4445 -4.6083 0.8804 H 1 RES1 0.0176 37 H 4.4138 -4.6345 -0.6414 H 1 RES1 0.0177 38 H 5.1212 -2.5480 -1.7961 H 1 RES1 0.0149 39 H 3.8330 -0.4536 -1.4800 H 1 RES1 0.0208 40 H 3.7775 0.8445 1.2624 H 1 RES1 0.0232 41 H 5.1908 2.8781 1.1332 H 1 RES1 0.0203 42 H 4.5411 4.7623 -0.3585 H 1 RES1 0.0151 43 H 2.4674 4.6038 -1.7259 H 1 RES1 0.0052 44 H 1.0621 2.5621 -1.6150 H 1 RES1 -0.0237 45 H -1.1557 -2.5014 1.2195 H 1 RES1 0.0444 46 H -2.4275 -4.6125 0.8837 H 1 RES1 0.0175 47 H -4.3996 -4.6463 -0.6344 H 1 RES1 0.0177 48 H -5.1164 -2.5628 -1.7888 H 1 RES1 0.0149 49 H -3.8349 -0.4637 -1.4761 H 1 RES1 0.0207 50 H -1.0667 2.5597 -1.6165 H 1 RES1 -0.0235 51 H -2.4760 4.5988 -1.7301 H 1 RES1 0.0053 52 H -4.5511 4.7542 -0.3645 H 1 RES1 0.0152 53 H -5.1985 2.8698 1.1278 H 1 RES1 0.0204 54 H -3.7814 0.8390 1.2599 H 1 RES1 0.0232 55 H -0.8889 -2.3503 -2.1343 H 1 RES1 0.0400 56 H 0.0016 -2.2661 -3.6740 H 1 RES1 0.0381 57 H 0.8974 -2.3467 -2.1372 H 1 RES1 0.0400 58 H -1.2481 1.2315 -3.3279 H 1 RES1 0.0360 59 H -1.2195 -0.2326 -4.3397 H 1 RES1 0.0453 60 H -2.1716 -0.2224 -2.8490 H 1 RES1 0.0226 61 H 2.1693 -0.2113 -2.8517 H 1 RES1 0.0226 62 H 1.2156 -0.2273 -4.3413 H 1 RES1 0.0453 63 H 1.2375 1.2374 -3.3302 H 1 RES1 0.0360 @BOND 1 1 2 1 2 1 6 1 3 1 49 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 45 1 8 4 5 1 9 4 46 1 10 5 6 1 11 5 47 1 12 6 48 1 13 7 8 1 14 7 10 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 28 1 19 10 11 1 20 10 15 1 21 11 12 1 22 11 54 1 23 12 13 1 24 12 53 1 25 13 14 1 26 13 52 1 27 14 15 1 28 14 51 1 29 15 50 1 30 16 17 1 31 16 24 1 32 17 18 1 33 17 29 1 34 18 19 1 35 18 23 1 36 19 20 1 37 19 35 1 38 20 21 1 39 20 36 1 40 21 22 1 41 21 37 1 42 22 23 1 43 22 38 1 44 23 39 1 45 24 25 1 46 24 26 1 47 24 27 1 48 25 58 1 49 25 59 1 50 25 60 1 51 26 61 1 52 26 62 1 53 26 63 1 54 27 55 1 55 27 56 1 56 27 57 1 57 29 30 1 58 29 34 1 59 30 31 1 60 30 40 1 61 31 32 1 62 31 41 1 63 32 33 1 64 32 42 1 65 33 34 1 66 33 43 1 67 34 44 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE [Ni(P,P)Br2] 63 67 1 SMALL USER_CHARGES **** **** @ATOM 1 C 3.4790 1.4708 -1.3027 C.2 1 RES1 0.0083 2 C 2.3504 1.4119 -0.4786 C.2 1 RES1 -0.1142 3 C 1.9551 2.5480 0.2352 C.2 1 RES1 0.0483 4 C 2.6441 3.7456 0.0792 C.2 1 RES1 0.0160 5 C 3.7451 3.8095 -0.7726 C.2 1 RES1 0.0087 6 C 4.1709 2.6694 -1.4509 C.2 1 RES1 0.0145 7 P 1.3122 -0.0825 -0.3151 P.3 1 RES1 0.4762 8 NI -0.0027 -0.1431 1.3883 NI 1 RES1 9.6288 9 BR 1.7908 -0.1104 2.9385 BR 1 RES1 27.7642 10 C 2.4043 -1.5054 -0.6332 C.2 1 RES1 -0.1316 11 C 2.0191 -2.5691 -1.4520 C.2 1 RES1 0.0478 12 C 2.8338 -3.6904 -1.5747 C.2 1 RES1 0.0057 13 C 4.0305 -3.7629 -0.8667 C.2 1 RES1 0.0079 14 C 4.4079 -2.7147 -0.0303 C.2 1 RES1 0.0104 15 C 3.5993 -1.5900 0.0945 C.2 1 RES1 0.0258 16 N 0.0053 -0.0579 -1.4938 N.3 1 RES1 -0.5083 17 P -1.3081 -0.0881 -0.3200 P.3 1 RES1 0.4733 18 C -2.3869 -1.5201 -0.6374 C.2 1 RES1 -0.1234 19 C -3.6221 -1.5805 0.0218 C.2 1 RES1 0.0211 20 C -4.4177 -2.7148 -0.1008 C.2 1 RES1 0.0106 21 C -3.9874 -3.7957 -0.8669 C.2 1 RES1 0.0081 22 C -2.7487 -3.7484 -1.5016 C.2 1 RES1 0.0036 23 C -1.9465 -2.6184 -1.3794 C.2 1 RES1 0.0627 24 C 0.0047 0.4441 -2.9135 C.3 1 RES1 -0.2132 25 C -0.0182 1.9731 -2.9475 C.3 1 RES1 0.0465 26 C 1.2465 -0.0570 -3.6407 C.3 1 RES1 0.0211 27 C -1.2124 -0.1064 -3.6459 C.3 1 RES1 0.0254 28 BR -1.8223 -0.1308 2.9089 BR 1 RES1 27.7657 29 C -2.3556 1.3995 -0.4892 C.2 1 RES1 -0.1185 30 C -3.4667 1.4595 -1.3370 C.2 1 RES1 0.0055 31 C -4.1622 2.6554 -1.4896 C.2 1 RES1 0.0150 32 C -3.7576 3.7920 -0.7928 C.2 1 RES1 0.0086 33 C -2.6754 3.7266 0.0825 C.2 1 RES1 0.0165 34 C -1.9830 2.5314 0.2431 C.2 1 RES1 0.0472 35 H -3.9472 -0.7504 0.6553 H 1 RES1 0.0203 36 H -5.3781 -2.7562 0.4183 H 1 RES1 0.0191 37 H -4.6154 -4.6853 -0.9579 H 1 RES1 0.0152 38 H -2.3997 -4.6003 -2.0900 H 1 RES1 0.0047 39 H -0.9655 -2.5909 -1.8587 H 1 RES1 -0.0316 40 H -3.8002 0.5662 -1.8735 H 1 RES1 0.0221 41 H -5.0284 2.6977 -2.1545 H 1 RES1 0.0147 42 H -4.3034 4.7307 -0.9172 H 1 RES1 0.0176 43 H -2.3795 4.6066 0.6583 H 1 RES1 0.0173 44 H -1.1659 2.4584 0.9673 H 1 RES1 0.0429 45 H 1.1217 2.4777 0.9407 H 1 RES1 0.0396 46 H 2.3308 4.6291 0.6403 H 1 RES1 0.0170 47 H 4.2885 4.7501 -0.8931 H 1 RES1 0.0175 48 H 5.0509 2.7110 -2.0975 H 1 RES1 0.0148 49 H 3.8279 0.5741 -1.8239 H 1 RES1 0.0208 50 H 3.8805 -0.7869 0.7819 H 1 RES1 0.0192 51 H 5.3362 -2.7747 0.5427 H 1 RES1 0.0196 52 H 4.6681 -4.6456 -0.9584 H 1 RES1 0.0152 53 H 2.5277 -4.5151 -2.2231 H 1 RES1 0.0055 54 H 1.0754 -2.5188 -2.0001 H 1 RES1 -0.0170 55 H -2.1608 0.2322 -3.2055 H 1 RES1 0.0217 56 H -1.2093 -1.2069 -3.6697 H 1 RES1 0.0338 57 H -1.1951 0.2549 -4.6870 H 1 RES1 0.0447 58 H -0.9174 2.3802 -2.4587 H 1 RES1 0.0403 59 H 0.8683 2.4030 -2.4536 H 1 RES1 0.0400 60 H -0.0195 2.3195 -3.9947 H 1 RES1 0.0375 61 H 2.1791 0.3092 -3.1882 H 1 RES1 0.0222 62 H 1.2822 -1.1559 -3.6834 H 1 RES1 0.0364 63 H 1.2241 0.3197 -4.6762 H 1 RES1 0.0447 @BOND 1 1 2 1 2 1 6 1 3 1 49 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 45 1 8 4 5 1 9 4 46 1 10 5 6 1 11 5 47 1 12 6 48 1 13 7 8 1 14 7 10 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 28 1 19 10 11 1 20 10 15 1 21 11 12 1 22 11 54 1 23 12 13 1 24 12 53 1 25 13 14 1 26 13 52 1 27 14 15 1 28 14 51 1 29 15 50 1 30 16 17 1 31 16 24 1 32 17 18 1 33 17 29 1 34 18 19 1 35 18 23 1 36 19 20 1 37 19 35 1 38 20 21 1 39 20 36 1 40 21 22 1 41 21 37 1 42 22 23 1 43 22 38 1 44 23 39 1 45 24 25 1 46 24 26 1 47 24 27 1 48 25 58 1 49 25 59 1 50 25 60 1 51 26 61 1 52 26 62 1 53 26 63 1 54 27 55 1 55 27 56 1 56 27 57 1 57 29 30 1 58 29 34 1 59 30 31 1 60 30 40 1 61 31 32 1 62 31 41 1 63 32 33 1 64 32 42 1 65 33 34 1 66 33 43 1 67 34 44 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE [Ni(P,P)I2] 63 67 1 SMALL USER_CHARGES **** **** @ATOM 1 C -1.9461 0.5445 -2.4995 C.2 1 RES1 0.0610 2 C -2.3558 1.0311 -1.2538 C.2 1 RES1 -0.1199 3 C -3.4863 1.8504 -1.1731 C.2 1 RES1 0.0017 4 C -4.1713 2.2111 -2.3301 C.2 1 RES1 0.0156 5 C -3.7361 1.7517 -3.5711 C.2 1 RES1 0.0082 6 C -2.6284 0.9109 -3.6543 C.2 1 RES1 0.0168 7 P -1.3158 0.6000 0.1898 P.3 1 RES1 0.5043 8 NI 0.0073 -1.1030 -0.0084 NI 1 RES1 9.4126 9 I -1.8825 -2.7632 -0.3099 I 1 RES1 45.8591 10 C -2.4037 0.7081 1.6497 C.2 1 RES1 -0.1251 11 C -1.9512 1.2299 2.8639 C.2 1 RES1 0.0592 12 C -2.7585 1.1779 3.9958 C.2 1 RES1 0.0032 13 C -4.0184 0.5884 3.9263 C.2 1 RES1 0.0079 14 C -4.4657 0.0450 2.7247 C.2 1 RES1 0.0112 15 C -3.6628 0.0956 1.5898 C.2 1 RES1 0.0161 16 N -0.0052 1.7632 0.3429 N.3 1 RES1 -0.5080 17 P 1.3165 0.6164 0.1478 P.3 1 RES1 0.5047 18 C 2.2669 1.0125 -1.3664 C.2 1 RES1 -0.1218 19 C 1.8440 0.4062 -2.5542 C.2 1 RES1 0.0387 20 C 2.4385 0.7437 -3.7654 C.2 1 RES1 0.0191 21 C 3.4733 1.6758 -3.7964 C.2 1 RES1 0.0080 22 C 3.9302 2.2502 -2.6119 C.2 1 RES1 0.0164 23 C 3.3330 1.9182 -1.3994 C.2 1 RES1 -0.0010 24 C -0.0234 3.2521 0.1130 C.3 1 RES1 -0.2146 25 C -0.0631 3.5756 -1.3817 C.3 1 RES1 0.0465 26 C 1.2150 3.8801 0.7405 C.3 1 RES1 0.0269 27 C -1.2429 3.8597 0.7962 C.3 1 RES1 0.0248 28 I 1.9268 -2.7488 -0.1957 I 1 RES1 45.8607 29 C 2.4795 0.7845 1.5406 C.2 1 RES1 -0.1249 30 C 2.0575 1.2689 2.7814 C.2 1 RES1 0.0646 31 C 2.9237 1.2624 3.8695 C.2 1 RES1 0.0027 32 C 4.2126 0.7533 3.7305 C.2 1 RES1 0.0081 33 C 4.6310 0.2470 2.5028 C.2 1 RES1 0.0117 34 C 3.7694 0.2549 1.4099 C.2 1 RES1 0.0164 35 H 1.0655 -0.3625 -2.5142 H 1 RES1 0.0514 36 H 2.1024 0.2629 -4.6871 H 1 RES1 0.0169 37 H 3.9430 1.9399 -4.7473 H 1 RES1 0.0172 38 H 4.7613 2.9594 -2.6307 H 1 RES1 0.0140 39 H 3.7097 2.3622 -0.4731 H 1 RES1 0.0238 40 H 1.0409 1.6521 2.8960 H 1 RES1 -0.0286 41 H 2.5862 1.6499 4.8339 H 1 RES1 0.0045 42 H 4.8918 0.7433 4.5866 H 1 RES1 0.0152 43 H 5.6359 -0.1676 2.3929 H 1 RES1 0.0178 44 H 4.0963 -0.1669 0.4556 H 1 RES1 0.0175 45 H -3.8447 2.2045 -0.2017 H 1 RES1 0.0212 46 H -5.0528 2.8531 -2.2607 H 1 RES1 0.0140 47 H -4.2756 2.0363 -4.4780 H 1 RES1 0.0169 48 H -2.3016 0.5249 -4.6227 H 1 RES1 0.0152 49 H -1.0975 -0.1436 -2.5527 H 1 RES1 0.0230 50 H -4.0074 -0.3618 0.6581 H 1 RES1 0.0169 51 H -5.4462 -0.4338 2.6690 H 1 RES1 0.0183 52 H -4.6516 0.5447 4.8161 H 1 RES1 0.0151 53 H -2.3971 1.5946 4.9391 H 1 RES1 0.0048 54 H -0.9580 1.6806 2.9242 H 1 RES1 -0.0231 55 H -2.1914 3.4709 0.3975 H 1 RES1 0.0231 56 H -1.2423 4.9476 0.6196 H 1 RES1 0.0437 57 H -1.2259 3.6934 1.8842 H 1 RES1 0.0345 58 H -0.0407 4.6694 -1.5225 H 1 RES1 0.0369 59 H -0.9824 3.1977 -1.8564 H 1 RES1 0.0419 60 H 0.8016 3.1520 -1.9168 H 1 RES1 0.0392 61 H 1.1833 4.9691 0.5746 H 1 RES1 0.0439 62 H 1.2545 3.7039 1.8264 H 1 RES1 0.0336 63 H 2.1505 3.5147 0.2930 H 1 RES1 0.0205 @BOND 1 1 2 1 2 1 6 1 3 1 49 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 45 1 8 4 5 1 9 4 46 1 10 5 6 1 11 5 47 1 12 6 48 1 13 7 8 1 14 7 10 1 15 7 16 1 16 8 9 1 17 8 17 1 18 8 28 1 19 10 11 1 20 10 15 1 21 11 12 1 22 11 54 1 23 12 13 1 24 12 53 1 25 13 14 1 26 13 52 1 27 14 15 1 28 14 51 1 29 15 50 1 30 16 17 1 31 16 24 1 32 17 18 1 33 17 29 1 34 18 19 1 35 18 23 1 36 19 20 1 37 19 35 1 38 20 21 1 39 20 36 1 40 21 22 1 41 21 37 1 42 22 23 1 43 22 38 1 44 23 39 1 45 24 25 1 46 24 26 1 47 24 27 1 48 25 58 1 49 25 59 1 50 25 60 1 51 26 61 1 52 26 62 1 53 26 63 1 54 27 55 1 55 27 56 1 56 27 57 1 57 29 30 1 58 29 34 1 59 30 31 1 60 30 40 1 61 31 32 1 62 31 41 1 63 32 33 1 64 32 42 1 65 33 34 1 66 33 43 1 67 34 44 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE [Ni(P,P)Cl] 62 66 1 SMALL NO_CHARGES **** **** @ATOM 1 C -2.0289 2.8347 0.3859 C.2 1 RES1 0.0000 2 C -2.4684 1.6029 -0.1055 C.2 1 RES1 0.0000 3 C -3.7455 1.5168 -0.6757 C.2 1 RES1 0.0000 4 C -4.5763 2.6321 -0.7140 C.2 1 RES1 0.0000 5 C -4.1393 3.8497 -0.1972 C.2 1 RES1 0.0000 6 C -2.8621 3.9491 0.3483 C.2 1 RES1 0.0000 7 P -1.3536 0.1595 -0.2859 P.3 1 RES1 0.0000 8 C -2.3806 -1.2848 0.2132 C.2 1 RES1 0.0000 9 C -1.9939 -2.5167 -0.3292 C.2 1 RES1 0.0000 10 C -2.6597 -3.6849 0.0313 C.2 1 RES1 0.0000 11 C -3.7297 -3.6302 0.9205 C.2 1 RES1 0.0000 12 C -4.1493 -2.4026 1.4308 C.2 1 RES1 0.0000 13 C -3.4812 -1.2348 1.0766 C.2 1 RES1 0.0000 14 NI -0.0001 -0.2692 -2.0268 NI 1 RES1 0.0000 15 CL -0.0007 -1.3975 -3.9066 CL 1 RES1 0.0000 16 P 1.3536 0.1597 -0.2861 P.3 1 RES1 0.0000 17 N 0.0000 0.3356 0.8349 N.3 1 RES1 0.0000 18 C 0.0001 0.1126 2.3292 C.3 1 RES1 0.0000 19 C 0.0002 -1.3806 2.6656 C.3 1 RES1 0.0000 20 C 2.3809 -1.2845 0.2126 C.2 1 RES1 0.0000 21 C 3.4811 -1.2346 1.0765 C.2 1 RES1 0.0000 22 C 4.1495 -2.4023 1.4304 C.2 1 RES1 0.0000 23 C 3.7306 -3.6298 0.9193 C.2 1 RES1 0.0000 24 C 2.6610 -3.6844 0.0296 C.2 1 RES1 0.0000 25 C 1.9949 -2.5163 -0.3306 C.2 1 RES1 0.0000 26 C 2.4682 1.6032 -0.1055 C.2 1 RES1 0.0000 27 C 3.7457 1.5173 -0.6750 C.2 1 RES1 0.0000 28 C 4.5762 2.6328 -0.7131 C.2 1 RES1 0.0000 29 C 4.1387 3.8504 -0.1968 C.2 1 RES1 0.0000 30 C 2.8612 3.9496 0.3481 C.2 1 RES1 0.0000 31 C 2.0282 2.8351 0.3855 C.2 1 RES1 0.0000 32 C 1.2255 0.7694 2.9538 C.3 1 RES1 0.0000 33 C -1.2254 0.7692 2.9538 C.3 1 RES1 0.0000 34 H -1.1769 -2.5493 -1.0597 H 1 RES1 0.0000 35 H -2.3481 -4.6404 -0.3975 H 1 RES1 0.0000 36 H -4.2552 -4.5466 1.2018 H 1 RES1 0.0000 37 H -5.0056 -2.3542 2.1085 H 1 RES1 0.0000 38 H -3.8300 -0.2747 1.4697 H 1 RES1 0.0000 39 H -4.0922 0.5697 -1.1015 H 1 RES1 0.0000 40 H -5.5722 2.5488 -1.1565 H 1 RES1 0.0000 41 H -4.7929 4.7251 -0.2274 H 1 RES1 0.0000 42 H -2.5070 4.9041 0.7443 H 1 RES1 0.0000 43 H -1.0216 2.9218 0.8008 H 1 RES1 0.0000 44 H 1.1783 -2.5488 -1.0616 H 1 RES1 0.0000 45 H 2.3499 -4.6398 -0.3998 H 1 RES1 0.0000 46 H 4.2562 -4.5462 1.2003 H 1 RES1 0.0000 47 H 5.0055 -2.3540 2.1085 H 1 RES1 0.0000 48 H 3.8294 -0.2745 1.4702 H 1 RES1 0.0000 49 H 1.0207 2.9220 0.7998 H 1 RES1 0.0000 50 H 2.5058 4.9046 0.7437 H 1 RES1 0.0000 51 H 4.7922 4.7258 -0.2268 H 1 RES1 0.0000 52 H 5.5724 2.5496 -1.1551 H 1 RES1 0.0000 53 H 4.0928 0.5702 -1.1005 H 1 RES1 0.0000 54 H 0.8934 -1.8903 2.2712 H 1 RES1 0.0000 55 H 0.0007 -1.5093 3.7613 H 1 RES1 0.0000 56 H -0.8933 -1.8903 2.2720 H 1 RES1 0.0000 57 H 1.2367 1.8568 2.7834 H 1 RES1 0.0000 58 H 1.2002 0.5991 4.0425 H 1 RES1 0.0000 59 H 2.1701 0.3462 2.5853 H 1 RES1 0.0000 60 H -2.1700 0.3461 2.5850 H 1 RES1 0.0000 61 H -1.2003 0.5984 4.0425 H 1 RES1 0.0000 62 H -1.2366 1.8566 2.7839 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 43 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 39 1 8 4 5 1 9 4 40 1 10 5 6 1 11 5 41 1 12 6 42 1 13 7 8 1 14 7 14 1 15 7 17 1 16 8 9 1 17 8 13 1 18 9 10 1 19 9 34 1 20 10 11 1 21 10 35 1 22 11 12 1 23 11 36 1 24 12 13 1 25 12 37 1 26 13 38 1 27 14 15 1 28 14 16 1 29 16 17 1 30 16 20 1 31 16 26 1 32 17 18 1 33 18 19 1 34 18 32 1 35 18 33 1 36 19 54 1 37 19 55 1 38 19 56 1 39 20 21 1 40 20 25 1 41 21 22 1 42 21 48 1 43 22 23 1 44 22 47 1 45 23 24 1 46 23 46 1 47 24 25 1 48 24 45 1 49 25 44 1 50 26 27 1 51 26 31 1 52 27 28 1 53 27 53 1 54 28 29 1 55 28 52 1 56 29 30 1 57 29 51 1 58 30 31 1 59 30 50 1 60 31 49 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE [Ni(P,P)Br] 62 66 1 SMALL NO_CHARGES **** **** @ATOM 1 C -2.1275 -2.3329 0.3388 C.2 1 RES1 0.0000 2 C -2.4225 -1.0079 0.6833 C.2 1 RES1 0.0000 3 C -3.4699 -0.7544 1.5783 C.2 1 RES1 0.0000 4 C -4.1715 -1.8074 2.1557 C.2 1 RES1 0.0000 5 C -3.8397 -3.1249 1.8411 C.2 1 RES1 0.0000 6 C -2.8260 -3.3860 0.9239 C.2 1 RES1 0.0000 7 P -1.3463 0.2664 -0.0975 P.3 1 RES1 0.0000 8 C -2.3966 1.7619 -0.2345 C.2 1 RES1 0.0000 9 C -3.7409 1.6346 -0.6066 C.2 1 RES1 0.0000 10 C -4.5068 2.7655 -0.8767 C.2 1 RES1 0.0000 11 C -3.9406 4.0343 -0.7895 C.2 1 RES1 0.0000 12 C -2.5963 4.1670 -0.4481 C.2 1 RES1 0.0000 13 C -1.8280 3.0386 -0.1820 C.2 1 RES1 0.0000 14 NI 0.0077 -0.5696 -1.6906 NI 1 RES1 0.0000 15 P 1.3629 0.1876 -0.0676 P.3 1 RES1 0.0000 16 N 0.0155 0.6414 0.9711 N.3 1 RES1 0.0000 17 C 0.0011 0.7640 2.4763 C.3 1 RES1 0.0000 18 C -1.1677 1.6435 2.9028 C.3 1 RES1 0.0000 19 C 2.3540 -1.1239 0.7588 C.2 1 RES1 0.0000 20 C 3.5076 -0.9066 1.5203 C.2 1 RES1 0.0000 21 C 4.1515 -1.9756 2.1363 C.2 1 RES1 0.0000 22 C 3.6531 -3.2694 1.9927 C.2 1 RES1 0.0000 23 C 2.5246 -3.4981 1.2089 C.2 1 RES1 0.0000 24 C 1.8849 -2.4318 0.5850 C.2 1 RES1 0.0000 25 C 2.5071 1.6098 -0.2344 C.2 1 RES1 0.0000 26 C 2.1519 2.9232 0.0817 C.2 1 RES1 0.0000 27 C 3.0035 3.9803 -0.2284 C.2 1 RES1 0.0000 28 C 4.2153 3.7381 -0.8690 C.2 1 RES1 0.0000 29 C 4.5692 2.4331 -1.2068 C.2 1 RES1 0.0000 30 C 3.7192 1.3762 -0.8993 C.2 1 RES1 0.0000 31 BR -0.0907 -2.1726 -3.3750 BR 1 RES1 0.0000 32 C -0.1074 -0.6118 3.1364 C.3 1 RES1 0.0000 33 C 1.2766 1.4392 2.9689 C.3 1 RES1 0.0000 34 H -4.1946 0.6431 -0.6974 H 1 RES1 0.0000 35 H -5.5558 2.6509 -1.1612 H 1 RES1 0.0000 36 H -4.5437 4.9206 -1.0014 H 1 RES1 0.0000 37 H -2.1386 5.1582 -0.3958 H 1 RES1 0.0000 38 H -0.7672 3.1463 0.0573 H 1 RES1 0.0000 39 H -3.7501 0.2742 1.8247 H 1 RES1 0.0000 40 H -4.9844 -1.5988 2.8559 H 1 RES1 0.0000 41 H -4.3896 -3.9505 2.3002 H 1 RES1 0.0000 42 H -2.5852 -4.4153 0.6473 H 1 RES1 0.0000 43 H -1.3609 -2.5342 -0.4200 H 1 RES1 0.0000 44 H 1.0164 -2.6099 -0.0594 H 1 RES1 0.0000 45 H 2.1472 -4.5141 1.0700 H 1 RES1 0.0000 46 H 4.1593 -4.1064 2.4809 H 1 RES1 0.0000 47 H 5.0501 -1.7972 2.7325 H 1 RES1 0.0000 48 H 3.9147 0.1042 1.6266 H 1 RES1 0.0000 49 H 3.9974 0.3573 -1.1900 H 1 RES1 0.0000 50 H 5.5126 2.2355 -1.7220 H 1 RES1 0.0000 51 H 4.8825 4.5682 -1.1140 H 1 RES1 0.0000 52 H 2.7148 5.0022 0.0311 H 1 RES1 0.0000 53 H 1.1992 3.1215 0.5798 H 1 RES1 0.0000 54 H -2.1434 1.2118 2.6403 H 1 RES1 0.0000 55 H -1.1015 2.6469 2.4533 H 1 RES1 0.0000 56 H -1.1496 1.7573 3.9991 H 1 RES1 0.0000 57 H -1.0226 -1.1449 2.8379 H 1 RES1 0.0000 58 H 0.7585 -1.2465 2.8883 H 1 RES1 0.0000 59 H -0.1316 -0.4939 4.2330 H 1 RES1 0.0000 60 H 2.1827 0.8768 2.7038 H 1 RES1 0.0000 61 H 1.3756 2.4672 2.5908 H 1 RES1 0.0000 62 H 1.2411 1.4893 4.0693 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 43 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 39 1 8 4 5 1 9 4 40 1 10 5 6 1 11 5 41 1 12 6 42 1 13 7 8 1 14 7 14 1 15 7 16 1 16 8 9 1 17 8 13 1 18 9 10 1 19 9 34 1 20 10 11 1 21 10 35 1 22 11 12 1 23 11 36 1 24 12 13 1 25 12 37 1 26 13 38 1 27 14 15 1 28 14 31 1 29 15 16 1 30 15 19 1 31 15 25 1 32 16 17 1 33 17 18 1 34 17 32 1 35 17 33 1 36 18 54 1 37 18 55 1 38 18 56 1 39 19 20 1 40 19 24 1 41 20 21 1 42 20 48 1 43 21 22 1 44 21 47 1 45 22 23 1 46 22 46 1 47 23 24 1 48 23 45 1 49 24 44 1 50 25 26 1 51 25 30 1 52 26 27 1 53 26 53 1 54 27 28 1 55 27 52 1 56 28 29 1 57 28 51 1 58 29 30 1 59 29 50 1 60 30 49 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE [Ni(P,P)I] 62 66 1 SMALL NO_CHARGES **** **** @ATOM 1 C 3.8433 -1.1860 -1.1133 C.2 1 RES1 0.0000 2 C 2.5360 -1.5479 -0.7647 C.2 1 RES1 0.0000 3 C 2.0531 -2.7984 -1.1624 C.2 1 RES1 0.0000 4 C 2.8724 -3.6892 -1.8473 C.2 1 RES1 0.0000 5 C 4.1823 -3.3350 -2.1623 C.2 1 RES1 0.0000 6 C 4.6611 -2.0782 -1.8018 C.2 1 RES1 0.0000 7 P 1.4010 -0.2953 -0.0555 P.3 1 RES1 0.0000 8 C 2.4246 0.6745 1.1290 C.2 1 RES1 0.0000 9 C 1.9883 1.9859 1.3560 C.2 1 RES1 0.0000 10 C 2.6378 2.7958 2.2832 C.2 1 RES1 0.0000 11 C 3.7437 2.3111 2.9760 C.2 1 RES1 0.0000 12 C 4.2115 1.0216 2.7257 C.2 1 RES1 0.0000 13 C 3.5581 0.2075 1.8060 C.2 1 RES1 0.0000 14 NI -0.0821 0.9346 -1.2257 NI 1 RES1 0.0000 15 I -0.3521 3.1499 -2.3252 I 1 RES1 0.0000 16 P -1.3067 -0.4582 0.0497 P.3 1 RES1 0.0000 17 N 0.1205 -1.1396 0.8282 N.3 1 RES1 0.0000 18 C 0.2203 -1.7958 2.1859 C.3 1 RES1 0.0000 19 C -0.9697 -2.7185 2.4244 C.3 1 RES1 0.0000 20 C -2.3523 0.3800 1.3101 C.2 1 RES1 0.0000 21 C -2.0039 1.7051 1.5979 C.2 1 RES1 0.0000 22 C -2.6893 2.4171 2.5773 C.2 1 RES1 0.0000 23 C -3.7436 1.8179 3.2623 C.2 1 RES1 0.0000 24 C -4.1248 0.5136 2.9516 C.2 1 RES1 0.0000 25 C -3.4363 -0.2021 1.9766 C.2 1 RES1 0.0000 26 C -2.3504 -1.8192 -0.5970 C.2 1 RES1 0.0000 27 C -1.8857 -3.1246 -0.7708 C.2 1 RES1 0.0000 28 C -2.6704 -4.0741 -1.4200 C.2 1 RES1 0.0000 29 C -3.9249 -3.7258 -1.9122 C.2 1 RES1 0.0000 30 C -4.3893 -2.4203 -1.7604 C.2 1 RES1 0.0000 31 C -3.6057 -1.4700 -1.1146 C.2 1 RES1 0.0000 32 C 0.2519 -0.7473 3.3003 C.3 1 RES1 0.0000 33 C 1.4756 -2.6570 2.2433 C.3 1 RES1 0.0000 34 H 1.1411 2.3770 0.7797 H 1 RES1 0.0000 35 H 2.2856 3.8163 2.4521 H 1 RES1 0.0000 36 H 4.2571 2.9466 3.7021 H 1 RES1 0.0000 37 H 5.0936 0.6469 3.2513 H 1 RES1 0.0000 38 H 3.9437 -0.7981 1.6116 H 1 RES1 0.0000 39 H 1.0177 -3.0692 -0.9432 H 1 RES1 0.0000 40 H 2.4813 -4.6655 -2.1450 H 1 RES1 0.0000 41 H 4.8261 -4.0342 -2.7015 H 1 RES1 0.0000 42 H 5.6810 -1.7839 -2.0619 H 1 RES1 0.0000 43 H 4.2266 -0.1940 -0.8569 H 1 RES1 0.0000 44 H -3.7525 -1.2200 1.7276 H 1 RES1 0.0000 45 H -4.9672 0.0498 3.4714 H 1 RES1 0.0000 46 H -4.2850 2.3762 4.0304 H 1 RES1 0.0000 47 H -2.4075 3.4502 2.7948 H 1 RES1 0.0000 48 H -1.1966 2.1832 1.0313 H 1 RES1 0.0000 49 H -3.9701 -0.4412 -1.0204 H 1 RES1 0.0000 50 H -5.3679 -2.1358 -2.1550 H 1 RES1 0.0000 51 H -4.5401 -4.4703 -2.4233 H 1 RES1 0.0000 52 H -2.2961 -5.0937 -1.5429 H 1 RES1 0.0000 53 H -0.9013 -3.4023 -0.3862 H 1 RES1 0.0000 54 H -1.9310 -2.1886 2.3842 H 1 RES1 0.0000 55 H -0.8811 -3.1451 3.4368 H 1 RES1 0.0000 56 H -0.9973 -3.5561 1.7121 H 1 RES1 0.0000 57 H 0.3364 -1.2521 4.2777 H 1 RES1 0.0000 58 H -0.6724 -0.1473 3.3146 H 1 RES1 0.0000 59 H 1.1082 -0.0626 3.2048 H 1 RES1 0.0000 60 H 1.5164 -3.1649 3.2208 H 1 RES1 0.0000 61 H 1.4695 -3.4285 1.4576 H 1 RES1 0.0000 62 H 2.3997 -2.0706 2.1476 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 43 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 39 1 8 4 5 1 9 4 40 1 10 5 6 1 11 5 41 1 12 6 42 1 13 7 8 1 14 7 14 1 15 7 17 1 16 8 9 1 17 8 13 1 18 9 10 1 19 9 34 1 20 10 11 1 21 10 35 1 22 11 12 1 23 11 36 1 24 12 13 1 25 12 37 1 26 13 38 1 27 14 15 1 28 14 16 1 29 16 17 1 30 16 20 1 31 16 26 1 32 17 18 1 33 18 19 1 34 18 32 1 35 18 33 1 36 19 54 1 37 19 55 1 38 19 56 1 39 20 21 1 40 20 25 1 41 21 22 1 42 21 48 1 43 22 23 1 44 22 47 1 45 23 24 1 46 23 46 1 47 24 25 1 48 24 45 1 49 25 44 1 50 26 27 1 51 26 31 1 52 27 28 1 53 27 53 1 54 28 29 1 55 28 52 1 56 29 30 1 57 29 51 1 58 30 31 1 59 30 50 1 60 31 49 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS-Cl 78 86 1 SMALL NO_CHARGES **** **** @ATOM 1 C -4.2807 0.9367 -0.3371 C.2 1 RES1 0.0000 2 C -3.0735 0.7770 0.3528 C.2 1 RES1 0.0000 3 C -2.6716 1.7699 1.2552 C.2 1 RES1 0.0000 4 C -3.4803 2.8733 1.4980 C.2 1 RES1 0.0000 5 C -4.6920 3.0164 0.8231 C.2 1 RES1 0.0000 6 C -5.0843 2.0503 -0.0987 C.2 1 RES1 0.0000 7 P -1.8360 -0.4793 -0.1426 P.3 1 RES1 0.0000 8 N -0.9522 -1.0199 1.2853 N.3 1 RES1 0.0000 9 C -1.4231 -1.9865 2.3413 C.3 1 RES1 0.0000 10 C -1.4154 -3.4197 1.8067 C.3 1 RES1 0.0000 11 NI -0.0202 0.4742 -1.0193 NI 1 RES1 0.0000 12 C -0.3175 2.5864 -2.2997 C.3 1 RES1 0.0000 13 C 0.7940 2.2576 -1.4871 C.3 1 RES1 0.0000 14 C 1.0047 3.0901 -0.3611 C.2 1 RES1 0.0000 15 C 0.1729 4.1636 -0.0720 C.2 1 RES1 0.0000 16 C -0.9357 4.4567 -0.8815 C.2 1 RES1 0.0000 17 C -1.1697 3.6541 -1.9968 C.2 1 RES1 0.0000 18 MG 2.3081 0.8225 -2.1790 MG 1 RES1 0.0000 19 BR 4.6210 0.6982 -1.4472 BR 1 RES1 0.0000 20 C -1.8359 5.6049 -0.5443 C.3 1 RES1 0.0000 21 P 0.7009 -0.6164 0.8344 P.3 1 RES1 0.0000 22 C 1.7104 -2.1495 0.7874 C.2 1 RES1 0.0000 23 C 2.5304 -2.5975 1.8288 C.2 1 RES1 0.0000 24 C 3.2414 -3.7858 1.6960 C.2 1 RES1 0.0000 25 C 3.1438 -4.5327 0.5233 C.2 1 RES1 0.0000 26 C 2.3504 -4.0791 -0.5274 C.2 1 RES1 0.0000 27 C 1.6437 -2.8866 -0.4015 C.2 1 RES1 0.0000 28 C 1.4566 0.4374 2.1272 C.2 1 RES1 0.0000 29 C 0.7000 1.1864 3.0336 C.2 1 RES1 0.0000 30 C 1.3031 2.1691 3.8141 C.2 1 RES1 0.0000 31 C 2.6674 2.4224 3.6910 C.2 1 RES1 0.0000 32 C 3.4274 1.6852 2.7849 C.2 1 RES1 0.0000 33 C 2.8283 0.7015 2.0040 C.2 1 RES1 0.0000 34 CL 0.9714 -0.7024 -3.3617 CL 1 RES1 0.0000 35 C -2.7409 -1.8793 -0.9095 C.2 1 RES1 0.0000 36 C -2.0404 -2.5298 -1.9333 C.2 1 RES1 0.0000 37 C -2.5833 -3.6531 -2.5523 C.2 1 RES1 0.0000 38 C -3.8358 -4.1229 -2.1693 C.2 1 RES1 0.0000 39 C -4.5560 -3.4589 -1.1764 C.2 1 RES1 0.0000 40 C -4.0135 -2.3425 -0.5489 C.2 1 RES1 0.0000 41 C -0.5176 -1.9229 3.5656 C.3 1 RES1 0.0000 42 C -2.8237 -1.5853 2.7848 C.3 1 RES1 0.0000 43 H -4.5940 0.2011 -1.0831 H 1 RES1 0.0000 44 H -6.0259 2.1613 -0.6426 H 1 RES1 0.0000 45 H -5.3254 3.8874 1.0091 H 1 RES1 0.0000 46 H -3.1545 3.6352 2.2119 H 1 RES1 0.0000 47 H -1.7016 1.6857 1.7525 H 1 RES1 0.0000 48 H -4.5924 -1.8299 0.2250 H 1 RES1 0.0000 49 H -5.5483 -3.8148 -0.8874 H 1 RES1 0.0000 50 H -4.2635 -5.0031 -2.6563 H 1 RES1 0.0000 51 H -2.0256 -4.1537 -3.3475 H 1 RES1 0.0000 52 H -1.0697 -2.1394 -2.2612 H 1 RES1 0.0000 53 H 1.0562 -2.5066 -1.2444 H 1 RES1 0.0000 54 H 2.2952 -4.6448 -1.4604 H 1 RES1 0.0000 55 H 3.7059 -5.4646 0.4221 H 1 RES1 0.0000 56 H 3.8818 -4.1287 2.5127 H 1 RES1 0.0000 57 H 2.6256 -2.0083 2.7460 H 1 RES1 0.0000 58 H 3.4374 0.1623 1.2695 H 1 RES1 0.0000 59 H 4.4964 1.8816 2.6693 H 1 RES1 0.0000 60 H 3.1387 3.1980 4.2998 H 1 RES1 0.0000 61 H 0.7000 2.7432 4.5225 H 1 RES1 0.0000 62 H -0.3731 0.9987 3.1302 H 1 RES1 0.0000 63 H -3.5584 -1.6413 1.9690 H 1 RES1 0.0000 64 H -2.8336 -0.5592 3.1866 H 1 RES1 0.0000 65 H -3.1663 -2.2695 3.5783 H 1 RES1 0.0000 66 H -2.0918 -3.5487 0.9485 H 1 RES1 0.0000 67 H -0.4019 -3.7225 1.4965 H 1 RES1 0.0000 68 H -1.7456 -4.1132 2.5986 H 1 RES1 0.0000 69 H 0.5228 -2.1884 3.3316 H 1 RES1 0.0000 70 H -0.5306 -0.9325 4.0424 H 1 RES1 0.0000 71 H -0.8792 -2.6559 4.3048 H 1 RES1 0.0000 72 H 1.8408 2.8759 0.3184 H 1 RES1 0.0000 73 H 0.3675 4.7831 0.8119 H 1 RES1 0.0000 74 H -2.0296 3.8703 -2.6409 H 1 RES1 0.0000 75 H -0.5270 1.9878 -3.1968 H 1 RES1 0.0000 76 H -1.3002 6.5670 -0.6093 H 1 RES1 0.0000 77 H -2.7016 5.6540 -1.2220 H 1 RES1 0.0000 78 H -2.2179 5.5222 0.4873 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 43 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 47 1 8 4 5 1 9 4 46 1 10 5 6 1 11 5 45 1 12 6 44 1 13 7 8 1 14 7 11 1 15 7 35 1 16 8 9 1 17 8 21 1 18 9 10 1 19 9 41 1 20 9 42 1 21 10 66 1 22 10 67 1 23 10 68 1 24 11 12 1 25 11 13 1 26 11 18 1 27 11 21 1 28 11 34 1 29 12 13 1 30 12 17 1 31 12 75 1 32 13 14 1 33 13 18 1 34 14 15 2 35 14 72 1 36 15 16 1 37 15 73 1 38 16 17 2 39 16 20 1 40 17 74 1 41 18 19 1 42 18 34 1 43 20 76 1 44 20 77 1 45 20 78 1 46 21 22 1 47 21 28 1 48 22 23 1 49 22 27 1 50 23 24 1 51 23 57 1 52 24 25 1 53 24 56 1 54 25 26 1 55 25 55 1 56 26 27 1 57 26 54 1 58 27 53 1 59 28 29 1 60 28 33 1 61 29 30 1 62 29 62 1 63 30 31 1 64 30 61 1 65 31 32 1 66 31 60 1 67 32 33 1 68 32 59 1 69 33 58 1 70 35 36 1 71 35 40 1 72 36 37 1 73 36 52 1 74 37 38 1 75 37 51 1 76 38 39 1 77 38 50 1 78 39 40 1 79 39 49 1 80 40 48 1 81 41 69 1 82 41 70 1 83 41 71 1 84 42 63 1 85 42 64 1 86 42 65 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS-Br 78 86 1 SMALL NO_CHARGES **** **** @ATOM 1 C -4.1554 1.2282 -0.4769 C.2 1 RES1 0.0000 2 C -3.0219 0.9961 0.3115 C.2 1 RES1 0.0000 3 C -2.6060 1.9875 1.2084 C.2 1 RES1 0.0000 4 C -3.3397 3.1586 1.3554 C.2 1 RES1 0.0000 5 C -4.4814 3.3733 0.5846 C.2 1 RES1 0.0000 6 C -4.8802 2.4101 -0.3375 C.2 1 RES1 0.0000 7 P -1.8728 -0.3824 -0.0623 P.3 1 RES1 0.0000 8 N -1.0680 -0.8795 1.4278 N.3 1 RES1 0.0000 9 C -1.6352 -1.7394 2.5304 C.3 1 RES1 0.0000 10 C -1.7299 -3.2003 2.0872 C.3 1 RES1 0.0000 11 NI 0.0200 0.4113 -0.9426 NI 1 RES1 0.0000 12 C -0.1576 2.5929 -2.2139 C.3 1 RES1 0.0000 13 C 0.8916 2.1955 -1.3509 C.3 1 RES1 0.0000 14 C 1.1132 3.0245 -0.2256 C.2 1 RES1 0.0000 15 C 0.3458 4.1565 0.0203 C.2 1 RES1 0.0000 16 C -0.7045 4.5164 -0.8370 C.2 1 RES1 0.0000 17 C -0.9471 3.7166 -1.9541 C.2 1 RES1 0.0000 18 MG 2.3969 0.7218 -1.9747 MG 1 RES1 0.0000 19 BR 4.6770 0.5415 -1.1598 BR 1 RES1 0.0000 20 C -1.5465 5.7214 -0.5498 C.3 1 RES1 0.0000 21 P 0.6198 -0.5929 1.0160 P.3 1 RES1 0.0000 22 C 1.5175 -2.1939 1.0984 C.2 1 RES1 0.0000 23 C 2.2958 -2.6256 2.1777 C.2 1 RES1 0.0000 24 C 2.8993 -3.8794 2.1462 C.2 1 RES1 0.0000 25 C 2.7329 -4.7094 1.0393 C.2 1 RES1 0.0000 26 C 1.9775 -4.2772 -0.0482 C.2 1 RES1 0.0000 27 C 1.3810 -3.0203 -0.0237 C.2 1 RES1 0.0000 28 C 1.3950 0.4790 2.2829 C.2 1 RES1 0.0000 29 C 0.6536 1.3121 3.1256 C.2 1 RES1 0.0000 30 C 1.2859 2.2889 3.8901 C.2 1 RES1 0.0000 31 C 2.6668 2.4532 3.8126 C.2 1 RES1 0.0000 32 C 3.4131 1.6341 2.9677 C.2 1 RES1 0.0000 33 C 2.7839 0.6550 2.2040 C.2 1 RES1 0.0000 34 BR 0.9466 -0.8872 -3.2802 BR 1 RES1 0.0000 35 C -2.8957 -1.7519 -0.7314 C.2 1 RES1 0.0000 36 C -2.2556 -2.5714 -1.6697 C.2 1 RES1 0.0000 37 C -2.9117 -3.6799 -2.1989 C.2 1 RES1 0.0000 38 C -4.2181 -3.9664 -1.8133 C.2 1 RES1 0.0000 39 C -4.8766 -3.1326 -0.9098 C.2 1 RES1 0.0000 40 C -4.2207 -2.0308 -0.3719 C.2 1 RES1 0.0000 41 C -0.7572 -1.6761 3.7753 C.3 1 RES1 0.0000 42 C -3.0109 -1.2060 2.9117 C.3 1 RES1 0.0000 43 H -4.4728 0.4914 -1.2205 H 1 RES1 0.0000 44 H -5.7637 2.5772 -0.9588 H 1 RES1 0.0000 45 H -5.0530 4.2987 0.6946 H 1 RES1 0.0000 46 H -3.0056 3.9192 2.0673 H 1 RES1 0.0000 47 H -1.6816 1.8511 1.7755 H 1 RES1 0.0000 48 H -4.7530 -1.3819 0.3295 H 1 RES1 0.0000 49 H -5.9099 -3.3432 -0.6222 H 1 RES1 0.0000 50 H -4.7342 -4.8348 -2.2308 H 1 RES1 0.0000 51 H -2.4003 -4.3135 -2.9274 H 1 RES1 0.0000 52 H -1.2408 -2.3226 -2.0005 H 1 RES1 0.0000 53 H 0.8115 -2.6668 -0.8899 H 1 RES1 0.0000 54 H 1.8653 -4.9135 -0.9290 H 1 RES1 0.0000 55 H 3.2087 -5.6931 1.0188 H 1 RES1 0.0000 56 H 3.5071 -4.2092 2.9926 H 1 RES1 0.0000 57 H 2.4379 -1.9779 3.0479 H 1 RES1 0.0000 58 H 3.3861 0.0490 1.5173 H 1 RES1 0.0000 59 H 4.4956 1.7611 2.8866 H 1 RES1 0.0000 60 H 3.1622 3.2240 4.4083 H 1 RES1 0.0000 61 H 0.6924 2.9279 4.5495 H 1 RES1 0.0000 62 H -0.4313 1.1945 3.1851 H 1 RES1 0.0000 63 H -3.7303 -1.2575 2.0823 H 1 RES1 0.0000 64 H -2.9547 -0.1593 3.2524 H 1 RES1 0.0000 65 H -3.4222 -1.8135 3.7345 H 1 RES1 0.0000 66 H -2.3890 -3.3312 1.2162 H 1 RES1 0.0000 67 H -0.7361 -3.6039 1.8341 H 1 RES1 0.0000 68 H -2.1394 -3.8108 2.9098 H 1 RES1 0.0000 69 H 0.2540 -2.0692 3.5984 H 1 RES1 0.0000 70 H -0.6762 -0.6585 4.1832 H 1 RES1 0.0000 71 H -1.2146 -2.3118 4.5508 H 1 RES1 0.0000 72 H 1.9093 2.7669 0.4861 H 1 RES1 0.0000 73 H 0.5540 4.7746 0.9020 H 1 RES1 0.0000 74 H -1.7599 3.9855 -2.6386 H 1 RES1 0.0000 75 H -0.3691 2.0027 -3.1159 H 1 RES1 0.0000 76 H -0.9506 6.5350 -0.1069 H 1 RES1 0.0000 77 H -2.0286 6.1058 -1.4616 H 1 RES1 0.0000 78 H -2.3522 5.4811 0.1667 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 43 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 47 1 8 4 5 1 9 4 46 1 10 5 6 1 11 5 45 1 12 6 44 1 13 7 8 1 14 7 11 1 15 7 35 1 16 8 9 1 17 8 21 1 18 9 10 1 19 9 41 1 20 9 42 1 21 10 66 1 22 10 67 1 23 10 68 1 24 11 12 1 25 11 13 1 26 11 18 1 27 11 21 1 28 11 34 1 29 12 13 1 30 12 17 1 31 12 75 1 32 13 14 1 33 13 18 1 34 14 15 2 35 14 72 1 36 15 16 1 37 15 73 1 38 16 17 2 39 16 20 1 40 17 74 1 41 18 19 1 42 18 34 1 43 20 76 1 44 20 77 1 45 20 78 1 46 21 22 1 47 21 28 1 48 22 23 1 49 22 27 1 50 23 24 1 51 23 57 1 52 24 25 1 53 24 56 1 54 25 26 1 55 25 55 1 56 26 27 1 57 26 54 1 58 27 53 1 59 28 29 1 60 28 33 1 61 29 30 1 62 29 62 1 63 30 31 1 64 30 61 1 65 31 32 1 66 31 60 1 67 32 33 1 68 32 59 1 69 33 58 1 70 35 36 1 71 35 40 1 72 36 37 1 73 36 52 1 74 37 38 1 75 37 51 1 76 38 39 1 77 38 50 1 78 39 40 1 79 39 49 1 80 40 48 1 81 41 69 1 82 41 70 1 83 41 71 1 84 42 63 1 85 42 64 1 86 42 65 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE TS-I 78 85 1 SMALL NO_CHARGES **** **** @ATOM 1 C -3.9865 1.6273 -0.6509 C.2 1 RES1 0.0000 2 C -2.9340 1.3246 0.2215 C.2 1 RES1 0.0000 3 C -2.4685 2.3171 1.0917 C.2 1 RES1 0.0000 4 C -3.0796 3.5649 1.1307 C.2 1 RES1 0.0000 5 C -4.1457 3.8508 0.2797 C.2 1 RES1 0.0000 6 C -4.5895 2.8829 -0.6171 C.2 1 RES1 0.0000 7 P -1.9381 -0.1992 -0.0000 P.3 1 RES1 0.0000 8 N -1.2483 -0.6591 1.5606 N.3 1 RES1 0.0000 9 C -1.9424 -1.3773 2.6925 C.3 1 RES1 0.0000 10 C -2.1715 -2.8494 2.3464 C.3 1 RES1 0.0000 11 NI 0.0738 0.3339 -0.8520 NI 1 RES1 0.0000 12 C 0.1472 2.6088 -2.1318 C.2 1 RES1 0.0000 13 C 1.0471 2.0988 -1.1679 C.3 1 RES1 0.0000 14 C 1.2884 2.9307 -0.0494 C.2 1 RES1 0.0000 15 C 0.6643 4.1624 0.1037 C.2 1 RES1 0.0000 16 C -0.2486 4.6326 -0.8514 C.2 1 RES1 0.0000 17 C -0.4941 3.8395 -1.9725 C.2 1 RES1 0.0000 18 MG 2.5152 0.5457 -1.6895 MG 1 RES1 0.0000 19 BR 4.7670 0.2724 -0.8262 BR 1 RES1 0.0000 20 C -0.9486 5.9425 -0.6587 C.3 1 RES1 0.0000 21 P 0.4753 -0.5906 1.2096 P.3 1 RES1 0.0000 22 C 1.1683 -2.2792 1.4395 C.2 1 RES1 0.0000 23 C 1.8662 -2.7137 2.5716 C.2 1 RES1 0.0000 24 C 2.3137 -4.0290 2.6555 C.2 1 RES1 0.0000 25 C 2.0708 -4.9191 1.6114 C.2 1 RES1 0.0000 26 C 1.3972 -4.4876 0.4710 C.2 1 RES1 0.0000 27 C 0.9580 -3.1706 0.3806 C.2 1 RES1 0.0000 28 C 1.3288 0.4595 2.4458 C.2 1 RES1 0.0000 29 C 0.6726 1.4216 3.2193 C.2 1 RES1 0.0000 30 C 1.4002 2.3592 3.9476 C.2 1 RES1 0.0000 31 C 2.7925 2.3579 3.8987 C.2 1 RES1 0.0000 32 C 3.4548 1.4124 3.1182 C.2 1 RES1 0.0000 33 C 2.7302 0.4703 2.3947 C.2 1 RES1 0.0000 34 I 0.9208 -1.1000 -3.1878 I 1 RES1 0.0000 35 C -3.1033 -1.4908 -0.5939 C.2 1 RES1 0.0000 36 C -2.5396 -2.4577 -1.4351 C.2 1 RES1 0.0000 37 C -3.3069 -3.5222 -1.9008 C.2 1 RES1 0.0000 38 C -4.6502 -3.6175 -1.5497 C.2 1 RES1 0.0000 39 C -5.2312 -2.6367 -0.7465 C.2 1 RES1 0.0000 40 C -4.4641 -1.5779 -0.2719 C.2 1 RES1 0.0000 41 C -1.1090 -1.3107 3.9670 C.3 1 RES1 0.0000 42 C -3.2674 -0.6822 2.9792 C.3 1 RES1 0.0000 43 H -4.3349 0.8845 -1.3747 H 1 RES1 0.0000 44 H -5.4134 3.1040 -1.3005 H 1 RES1 0.0000 45 H -4.6219 4.8344 0.3067 H 1 RES1 0.0000 46 H -2.7057 4.3261 1.8219 H 1 RES1 0.0000 47 H -1.5972 2.1199 1.7213 H 1 RES1 0.0000 48 H -4.9362 -0.8111 0.3492 H 1 RES1 0.0000 49 H -6.2913 -2.6972 -0.4873 H 1 RES1 0.0000 50 H -5.2550 -4.4511 -1.9159 H 1 RES1 0.0000 51 H -2.8532 -4.2723 -2.5532 H 1 RES1 0.0000 52 H -1.4923 -2.3603 -1.7412 H 1 RES1 0.0000 53 H 0.4525 -2.8218 -0.5262 H 1 RES1 0.0000 54 H 1.2257 -5.1754 -0.3605 H 1 RES1 0.0000 55 H 2.4224 -5.9516 1.6813 H 1 RES1 0.0000 56 H 2.8586 -4.3602 3.5432 H 1 RES1 0.0000 57 H 2.0681 -2.0198 3.3934 H 1 RES1 0.0000 58 H 3.2747 -0.2327 1.7537 H 1 RES1 0.0000 59 H 4.5457 1.4121 3.0520 H 1 RES1 0.0000 60 H 3.3622 3.1003 4.4632 H 1 RES1 0.0000 61 H 0.8728 3.1013 4.5528 H 1 RES1 0.0000 62 H -0.4202 1.4393 3.2503 H 1 RES1 0.0000 63 H -3.9622 -0.7232 2.1289 H 1 RES1 0.0000 64 H -3.1115 0.3751 3.2464 H 1 RES1 0.0000 65 H -3.7642 -1.1807 3.8278 H 1 RES1 0.0000 66 H -2.7741 -2.9732 1.4347 H 1 RES1 0.0000 67 H -1.2152 -3.3790 2.2052 H 1 RES1 0.0000 68 H -2.7090 -3.3451 3.1726 H 1 RES1 0.0000 69 H -0.1138 -1.7606 3.8446 H 1 RES1 0.0000 70 H -0.9879 -0.2822 4.3350 H 1 RES1 0.0000 71 H -1.6290 -1.8858 4.7501 H 1 RES1 0.0000 72 H 1.9826 2.5974 0.7329 H 1 RES1 0.0000 73 H 0.8796 4.7761 0.9871 H 1 RES1 0.0000 74 H -1.1919 4.1963 -2.7385 H 1 RES1 0.0000 75 H -0.0689 2.0229 -3.0356 H 1 RES1 0.0000 76 H -0.2716 6.7063 -0.2439 H 1 RES1 0.0000 77 H -1.3610 6.3256 -1.6045 H 1 RES1 0.0000 78 H -1.7924 5.8386 0.0474 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 43 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 47 1 8 4 5 1 9 4 46 1 10 5 6 1 11 5 45 1 12 6 44 1 13 7 8 1 14 7 11 1 15 7 35 1 16 8 9 1 17 8 21 1 18 9 10 1 19 9 41 1 20 9 42 1 21 10 66 1 22 10 67 1 23 10 68 1 24 11 13 1 25 11 18 1 26 11 21 1 27 11 34 1 28 12 13 1 29 12 17 2 30 12 75 1 31 13 14 1 32 13 18 1 33 14 15 2 34 14 72 1 35 15 16 1 36 15 73 1 37 16 17 1 38 16 20 1 39 17 74 1 40 18 19 1 41 18 34 1 42 20 76 1 43 20 77 1 44 20 78 1 45 21 22 1 46 21 28 1 47 22 23 1 48 22 27 1 49 23 24 1 50 23 57 1 51 24 25 1 52 24 56 1 53 25 26 1 54 25 55 1 55 26 27 1 56 26 54 1 57 27 53 1 58 28 29 1 59 28 33 1 60 29 30 1 61 29 62 1 62 30 31 1 63 30 61 1 64 31 32 1 65 31 60 1 66 32 33 1 67 32 59 1 68 33 58 1 69 35 36 1 70 35 40 1 71 36 37 1 72 36 52 1 73 37 38 1 74 37 51 1 75 38 39 1 76 38 50 1 77 39 40 1 78 39 49 1 79 40 48 1 80 41 69 1 81 41 70 1 82 41 71 1 83 42 63 1 84 42 64 1 85 42 65 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Product of transmetalation 75 80 1 SMALL NO_CHARGES **** **** @ATOM 1 C 3.6068 -0.4159 -1.5100 C.2 1 RES1 0.0000 2 C 2.5038 -1.2810 -1.4037 C.2 1 RES1 0.0000 3 C 2.8057 -2.6555 -1.5066 C.2 1 RES1 0.0000 4 C 4.1011 -3.1280 -1.7118 C.2 1 RES1 0.0000 5 C 5.1773 -2.2432 -1.8271 C.2 1 RES1 0.0000 6 C 4.9064 -0.8768 -1.7187 C.2 1 RES1 0.0000 7 NI 0.6700 -0.7590 -1.1128 NI 1 RES1 0.0000 8 P -1.4621 -0.7529 -0.3917 P.3 1 RES1 0.0000 9 C -1.7598 -2.1442 0.7884 C.2 1 RES1 0.0000 10 C -0.6027 -2.7695 1.2712 C.2 1 RES1 0.0000 11 C -0.6870 -3.7762 2.2286 C.2 1 RES1 0.0000 12 C -1.9323 -4.1875 2.6969 C.2 1 RES1 0.0000 13 C -3.0920 -3.6022 2.1917 C.2 1 RES1 0.0000 14 C -3.0073 -2.5877 1.2426 C.2 1 RES1 0.0000 15 P 0.4030 1.1512 0.1109 P.3 1 RES1 0.0000 16 N -1.2692 0.7391 0.5330 N.3 1 RES1 0.0000 17 C -2.0624 1.1783 1.7407 C.3 1 RES1 0.0000 18 C -1.8879 2.6755 1.9643 C.3 1 RES1 0.0000 19 C 0.4239 2.8764 -0.5187 C.2 1 RES1 0.0000 20 C -0.6912 3.4592 -1.1283 C.2 1 RES1 0.0000 21 C -0.5893 4.6918 -1.7656 C.2 1 RES1 0.0000 22 C 0.6341 5.3553 -1.8182 C.2 1 RES1 0.0000 23 C 1.7567 4.7740 -1.2331 C.2 1 RES1 0.0000 24 C 1.6557 3.5424 -0.5938 C.2 1 RES1 0.0000 25 C 1.4183 1.2257 1.6490 C.2 1 RES1 0.0000 26 C 1.5992 2.3595 2.4512 C.2 1 RES1 0.0000 27 C 2.3367 2.2792 3.6279 C.2 1 RES1 0.0000 28 C 2.9102 1.0678 4.0124 C.2 1 RES1 0.0000 29 C 2.7728 -0.0542 3.1997 C.2 1 RES1 0.0000 30 C 2.0418 0.0273 2.0176 C.2 1 RES1 0.0000 31 C -3.0068 -0.6380 -1.3780 C.2 1 RES1 0.0000 32 C -3.4723 0.5918 -1.8527 C.2 1 RES1 0.0000 33 C -4.5316 0.6506 -2.7522 C.2 1 RES1 0.0000 34 C -5.1321 -0.5220 -3.2047 C.2 1 RES1 0.0000 35 C -4.6590 -1.7535 -2.7588 C.2 1 RES1 0.0000 36 C -3.6003 -1.8134 -1.8568 C.2 1 RES1 0.0000 37 C -3.5475 0.9324 1.5022 C.3 1 RES1 0.0000 38 C -1.6189 0.4249 2.9968 C.3 1 RES1 0.0000 39 H 0.3756 -2.4623 0.8787 H 1 RES1 0.0000 40 H 0.2252 -4.2483 2.6019 H 1 RES1 0.0000 41 H -2.0022 -4.9791 3.4474 H 1 RES1 0.0000 42 H -4.0720 -3.9376 2.5414 H 1 RES1 0.0000 43 H -3.9270 -2.1419 0.8511 H 1 RES1 0.0000 44 H -3.2275 -2.7886 -1.5275 H 1 RES1 0.0000 45 H -5.1149 -2.6797 -3.1186 H 1 RES1 0.0000 46 H -5.9634 -0.4762 -3.9125 H 1 RES1 0.0000 47 H -4.8871 1.6213 -3.1076 H 1 RES1 0.0000 48 H -2.9919 1.5135 -1.5160 H 1 RES1 0.0000 49 H 1.9705 -0.8360 1.3465 H 1 RES1 0.0000 50 H 3.2518 -0.9965 3.4770 H 1 RES1 0.0000 51 H 3.4863 1.0066 4.9395 H 1 RES1 0.0000 52 H 2.4659 3.1691 4.2493 H 1 RES1 0.0000 53 H 1.1672 3.3193 2.1525 H 1 RES1 0.0000 54 H -1.6515 2.9385 -1.1041 H 1 RES1 0.0000 55 H -1.4739 5.1357 -2.2299 H 1 RES1 0.0000 56 H 0.7144 6.3220 -2.3216 H 1 RES1 0.0000 57 H 2.7239 5.2813 -1.2772 H 1 RES1 0.0000 58 H 2.5484 3.0906 -0.1490 H 1 RES1 0.0000 59 H -0.5556 0.5995 3.2238 H 1 RES1 0.0000 60 H -2.2068 0.7739 3.8628 H 1 RES1 0.0000 61 H -1.7799 -0.6601 2.9009 H 1 RES1 0.0000 62 H -2.2358 3.2600 1.0993 H 1 RES1 0.0000 63 H -2.4900 2.9744 2.8383 H 1 RES1 0.0000 64 H -0.8474 2.9534 2.1797 H 1 RES1 0.0000 65 H -3.7784 -0.1255 1.3154 H 1 RES1 0.0000 66 H -4.1071 1.2337 2.4031 H 1 RES1 0.0000 67 H -3.9261 1.5247 0.6551 H 1 RES1 0.0000 68 H 1.9978 -3.3980 -1.4233 H 1 RES1 0.0000 69 H 4.2869 -4.2072 -1.7844 H 1 RES1 0.0000 70 C 6.5673 -2.7491 -2.0741 C.3 1 RES1 0.0000 71 H 5.7357 -0.1628 -1.7984 H 1 RES1 0.0000 72 H 3.4493 0.6688 -1.4268 H 1 RES1 0.0000 73 H 7.3195 -1.9613 -1.9115 H 1 RES1 0.0000 74 H 6.8169 -3.5963 -1.4137 H 1 RES1 0.0000 75 H 6.6901 -3.1094 -3.1107 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 6 1 3 1 72 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 68 1 8 4 5 1 9 4 69 1 10 5 6 1 11 5 70 1 12 6 71 1 13 7 8 1 14 7 15 1 15 8 9 1 16 8 16 1 17 8 31 1 18 9 10 1 19 9 14 1 20 10 11 1 21 10 39 1 22 11 12 1 23 11 40 1 24 12 13 1 25 12 41 1 26 13 14 1 27 13 42 1 28 14 43 1 29 15 16 1 30 15 19 1 31 15 25 1 32 16 17 1 33 17 18 1 34 17 37 1 35 17 38 1 36 18 62 1 37 18 63 1 38 18 64 1 39 19 20 1 40 19 24 1 41 20 21 1 42 20 54 1 43 21 22 1 44 21 55 1 45 22 23 1 46 22 56 1 47 23 24 1 48 23 57 1 49 24 58 1 50 25 26 1 51 25 30 1 52 26 27 1 53 26 53 1 54 27 28 1 55 27 52 1 56 28 29 1 57 28 51 1 58 29 30 1 59 29 50 1 60 30 49 1 61 31 32 1 62 31 36 1 63 32 33 1 64 32 48 1 65 33 34 1 66 33 47 1 67 34 35 1 68 34 46 1 69 35 36 1 70 35 45 1 71 36 44 1 72 37 65 1 73 37 66 1 74 37 67 1 75 38 59 1 76 38 60 1 77 38 61 1 78 70 73 1 79 70 74 1 80 70 75 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE aryl radical 14 14 1 SMALL NO_CHARGES **** **** @ATOM 1 C 0.0016 0.0455 -0.0006 C.2 1 RES1 0.0000 2 C 0.0001 0.0354 1.3991 C.2 1 RES1 0.0000 3 C 1.2250 -0.0100 2.0218 C.1 1 RES1 0.0000 4 C 2.4389 -0.0435 1.3728 C.2 1 RES1 0.0000 5 C 2.4095 -0.0325 -0.0241 C.2 1 RES1 0.0000 6 C 1.1973 0.0093 -0.7239 C.2 1 RES1 0.0000 7 C 1.1904 -0.0011 -2.2238 C.3 1 RES1 0.0000 8 H 3.3900 -0.0743 1.9121 H 1 RES1 0.0000 9 H 3.3502 -0.0550 -0.5862 H 1 RES1 0.0000 10 H -0.9498 0.0843 -0.5427 H 1 RES1 0.0000 11 H -0.9401 0.0658 1.9571 H 1 RES1 0.0000 12 H 0.2032 0.2708 -2.6259 H 1 RES1 0.0000 13 H 1.9305 0.7031 -2.6365 H 1 RES1 0.0000 14 H 1.4436 -0.9995 -2.6193 H 1 RES1 0.0000 @BOND 1 1 2 2 2 1 6 1 3 1 10 1 4 2 3 1 5 2 11 1 6 3 4 1 7 4 5 2 8 4 8 1 9 5 6 1 10 5 9 1 11 6 7 1 12 7 12 1 13 7 13 1 14 7 14 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Grignard reagent 16 16 1 SMALL NO_CHARGES **** **** @ATOM 1 MG 0.3464 -0.0075 0.5544 MG 1 RES1 0.0000 2 BR -1.7748 -0.0141 1.6366 BR 1 RES1 0.0000 3 C 2.1835 -0.0015 -0.3823 C.2 1 RES1 0.0000 4 C 2.3117 0.0346 -1.7853 C.2 1 RES1 0.0000 5 C 3.5511 0.0409 -2.4175 C.2 1 RES1 0.0000 6 C 4.7369 0.0092 -1.6769 C.2 1 RES1 0.0000 7 C 4.6340 -0.0234 -0.2852 C.2 1 RES1 0.0000 8 C 3.3895 -0.0295 0.3422 C.2 1 RES1 0.0000 9 H 1.4190 0.0617 -2.4235 H 1 RES1 0.0000 10 H 3.6057 0.0726 -3.5117 H 1 RES1 0.0000 11 C 6.0684 -0.0046 -2.3631 C.3 1 RES1 0.0000 12 H 5.5490 -0.0427 0.3174 H 1 RES1 0.0000 13 H 3.3784 -0.0547 1.4395 H 1 RES1 0.0000 14 H 6.8902 0.1932 -1.6587 H 1 RES1 0.0000 15 H 6.2650 -0.9832 -2.8338 H 1 RES1 0.0000 16 H 6.1170 0.7491 -3.1655 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 8 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 10 1 9 6 7 1 10 6 11 1 11 7 8 1 12 7 12 1 13 8 13 1 14 11 14 1 15 11 15 1 16 11 16 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE Grignard reagent SMD optimized 16 16 1 SMALL NO_CHARGES **** **** @ATOM 1 MG 0.2367 0.0424 0.0207 MG 1 RES1 0.0000 2 C 0.0248 0.0227 2.1074 C.2 1 RES1 0.0000 3 BR 2.2373 0.0163 -1.4392 BR 1 RES1 0.0000 4 C -1.1729 0.0397 2.8527 C.2 1 RES1 0.0000 5 C -1.1931 0.0240 4.2460 C.2 1 RES1 0.0000 6 C -0.0038 -0.0100 4.9848 C.2 1 RES1 0.0000 7 C 1.1979 -0.0275 4.2738 C.2 1 RES1 0.0000 8 C 1.2045 -0.0114 2.8769 C.2 1 RES1 0.0000 9 H -2.1409 0.0664 2.3343 H 1 RES1 0.0000 10 H -2.1504 0.0383 4.7819 H 1 RES1 0.0000 11 C -0.0344 -0.0268 6.4822 C.3 1 RES1 0.0000 12 H 2.1445 -0.0541 4.8266 H 1 RES1 0.0000 13 H 2.1847 -0.0266 2.3790 H 1 RES1 0.0000 14 H 0.9800 -0.0525 6.9085 H 1 RES1 0.0000 15 H -0.5466 0.8632 6.8858 H 1 RES1 0.0000 16 H -0.5828 -0.9042 6.8653 H 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 8 1 5 4 5 1 6 4 9 1 7 5 6 1 8 5 10 1 9 6 7 1 10 6 11 1 11 7 8 1 12 7 12 1 13 8 13 1 14 11 14 1 15 11 15 1 16 11 16 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MgBrCl 3 2 1 SMALL NO_CHARGES **** **** @ATOM 1 MG 0.0000 0.0000 0.0000 MG 1 RES1 0.0000 2 CL 0.0000 0.0000 2.2043 CL 1 RES1 0.0000 3 BR 0.0412 0.0000 -2.3617 BR 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MgBrCl SMD optimized 3 2 1 SMALL NO_CHARGES **** **** @ATOM 1 MG 0.0000 1.0621 0.0000 MG 1 RES1 0.0000 2 CL 2.2087 1.5971 0.0000 CL 1 RES1 0.0000 3 BR -1.0728 -1.1399 0.0000 BR 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MgBr2 3 2 1 SMALL NO_CHARGES **** **** @ATOM 1 MG 0.7950 0.0000 0.5621 MG 1 RES1 0.0000 2 BR -0.5702 0.0000 2.4932 BR 1 RES1 0.0000 3 BR 2.1605 0.0000 -1.3686 BR 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MgBr2 SMD optimized 3 2 1 SMALL NO_CHARGES **** **** @ATOM 1 MG 0.2263 0.0000 0.1600 MG 1 RES1 0.0000 2 BR -0.1948 0.0000 2.5655 BR 1 RES1 0.0000 3 BR 2.3538 0.0000 -1.0388 BR 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MgBrI 3 2 1 SMALL NO_CHARGES **** **** @ATOM 1 MG 0.0000 0.0000 0.0077 MG 1 RES1 0.0000 2 I -0.0000 0.0000 2.5607 I 1 RES1 0.0000 3 BR 0.0412 0.0000 -2.3601 BR 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 RES1 1 @MOLECULE MgBrI SMD optimized 3 2 1 SMALL NO_CHARGES **** **** @ATOM 1 MG 0.3862 0.0000 0.2696 MG 1 RES1 0.0000 2 BR -0.3713 0.0000 2.6165 BR 1 RES1 0.0000 3 I 2.5495 0.0000 -1.2627 I 1 RES1 0.0000 @BOND 1 1 2 1 2 1 3 1 @SUBSTRUCTURE 1 RES1 1