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Supporting Information for Factors Controlling the Reactivity and Chemoselectivity of Resonance Destabilized Amides in Ni-catalyzed Decarbonylative and Non-decarbonylative Suzuki-Miyaura Coupling Chong-Lei Ji and Xin Hong* Department of Chemistry, Zhejiang University, Hangzhou 310027, China Email: hxchem@zju.edu.cn Contents 1. Comparisons of the experimental and computational results on competition experiments.... S2 2. Computational results of the Ni/PCy3-catalyzed decarbonylative Suzuki-Miyaura coupling with the aliphatic N-glutarimide amide.... S3 3. Comparisons between the N-glutarimide and N-succinimide amides in the Ni/PCy3-mediated C N bond activation.... S4 4. Details of distortion/interaction analysis of TS3 and TS19.... S4 5. Experimental and computational results of the Ni/IMes Me -catalyzed decarbonylation of phenyl naphthyl ketone.... S6 6. Tables of energies.... S7 7. Cartesian coordinates of the calculated species.... S9 S1

Comparisons of the experimental and computational results on competition experiments. Szostak and co-workers performed the competition experiments to explore the substituent effects on the reactivity of amide substrate 1. To verify our mechanistic rationale, we computed the overall barriers with the corresponding substituted twisted amides. The satisfying consistency between the experimental and computational results provides further support for the proposed mechanism (Figure S1). 1-(2-Methylbenzoyl)piperidine-2,6-dione is more reactive than 1-(4-Methylbenzoyl)piperidine-2,6- dione, and the experimental ratio of product a and b is 79:21. The computed overall barrier of the 1-(2-Methylbenzoyl)piperidine-2,6-dione is 23.3 kcal. mol -1, and that of 1-(4- Methylbenzoyl)piperidine-2,6-dione is 24.0 kcal. mol -1, which is consistent with the experimental selectivity. In addition, the experiments have shown that the 1-(4-Methylbenzoyl)piperidine-2,6- dione is less reactive than the 1-(4-(Trifluoromethyl)benzoyl)piperidine-2,6-dione (a:b exp = 11:89). The computations also nicely reproduce this trend, the overall barrier of 1-(4- (Trifluoromethyl)benzoyl)piperidine-2,6-dione is 20.5 kcal. mol -1, which is 3.5 kcal. mol -1 lower than that of 1-(4-Methylbenzoyl)piperidine-2,6-dione (24.0 kcal. mol -1 ). Figure S1. Experimental results 1 of the competition experiments with substituted twisted amides and corresponding computed overall barriers. Free energies are in kcal. mol -1. 1. Shi, S; Meng, G; Szostak, M. Angew. Chem. Int. Ed. 2016, 55, 6959. S2

Computational results of the Ni/PCy 3-catalyzed decarbonylative Suzuki-Miyaura coupling with the aliphatic N-glutarimide amide. Figure S2. DFT-computed Gibbs free energy changes of the most favorable pathway of Ni/PCy 3- catalyzed decarbonylative Suzuki-Miyaura coupling between the aliphatic N-glutarimide amide S15 and 2-naphthaleneboronic acid. S3

Comparisons between the N-glutarimide and N-succinimide amides in the Ni/PCy 3-mediated C N bond activation. Figure S3. DFT-computed free energy changes of Ni/PCy 3-mediated C N bond activation of N- glutarimide and N-succinimide amides. Free energies are in kcal. mol -1. Details of distortion/interaction analysis of TS3 and TS19. We performed the distortion/interaction analysis on the transition states of Ni/PCy 3-mediated C N activation of triamide 14 and Boc-protected amide 16 (TS3 and TS19), in order to reveal the origins that are responsible for the change of intrinsic barriers between the two amides. The following figure shows the protocol of distortion/interaction analysis using TS3 as an example. The optimized structure of TS3 is separated into two fragments: the catalyst (Ni/PCy 3) and the amide substrate. The energies of these distorted fragments were computed at the M06/6-311+G(d,p)-SDD level, without the inclusion of solvation energy corrections. Comparing the energies of the distorted fragments in the transition state (TS3) and the pre-oxidative addition intermediate (2), we obtained the distortion energies of the catalyst and substrate (ΔE dist-sub and ΔE dist-cat) that are associated with the intrinsic barrier. The interaction energy, ΔE int, is the difference between the total distortion energy and the electronic reaction barrier, ΔE int = ΔE - (ΔE dist-sub + ΔE dist-cat). S4

Figure S4. Details of distortion/interaction analysis using TS3 as an example. The results of distortion/interaction analysis of TS3 and TS19 are shown in Figure S3. The major factor that leads to the higher intrinsic C-N cleavage barrier via TS19 is the distortion energy of substrate. ΔE dist-sub(ts19) is 66.3 kcal. mol -1, while ΔE dist-sub(ts3) is only 35.4 kcal. mol -1. This is due to the change of the intrinsic strength of the cleaving C-N bond. Because of the twisting geometry, the C-N bond of triamide 14 is much weaker than that of diamide 16. This alleviates the energy penalty associated with the C-N bond stretch during the oxidative addition, eventually leading to the lower C-N activation barrier of 14 as compared with that of 16. Figure S5. Distortion/interaction analysis of TS3 and TS19. Energies are in kcal. mol -1. S5

Experimental and computational results of the Ni/IMes Me -catalyzed decarbonylation of phenyl naphthyl ketone. Figure S6. Experimental results 2 and DFT-computed free energy changes of Ni/IMes Me -catalyzed decarbonylation of phenyl naphthyl ketone. 2. Morioka, T.; Nishizawa, A.; Furukawa, T.; Tobisu, M.; Chatani, N. J. Am. Chem. Soc., 2017, 139, 1416. S6

Tables of energies Table S1. Energies in Figure 1, Figure 2, Figure3, Figure 4, Scheme 4, Figure S1, Figure S2, Figure S3, Figure S5, Figure S6. Zero-point correction (ZPE), thermal correction to enthalpy (TCH), thermal correction to Gibbs free energy (TCG), energies (E), enthalpies (H), and Gibbs free energies (G) (in Hartree) of the structures calculated at the M06/6-311+G(d,p)-SDD-CPCM(Toluene)//B3LYP/6-31G(d)-LANL2DZ level of theory. Structures ZPE tch tcg E H G Imaginary Frequency 1 0.698601 0.736339 0.626954-1961.869542-1961.133203-1961.242588 2 0.700145 0.73704 0.629369-1961.868993-1961.131953-1961.239624 TS3 0.698577 0.735457 0.628154-1961.855481-1961.120024-1961.227327 139.3i 4 0.700399 0.737737 0.630650-1961.896404-1961.158667-1961.265754 5 0.718755 0.764220 0.635454-2550.436912-2549.672692-2549.801458 6 0.892431 0.949285 0.795152-3112.147813-3111.198528-3111.352661 TS7 0.891594 0.947930 0.796875-3112.115468-3111.167538-3111.318593 214.1i 8 0.164096 0.183464 0.114636-1164.425912-1164.242448-1164.311276 9 0.724746 0.762861 0.651267-1947.672839-1946.909978-1947.021572 TS10 0.723555 0.761272 0.652669-1947.660074-1946.898802-1947.007405 213.3i 11 0.724654 0.762849 0.653759-1947.672767-1946.909918-1947.019008 12 0.714238 0.750600 0.643174-1834.346089-1833.595489-1833.702915 TS13 0.713539 0.749295 0.643217-1834.344633-1833.595338-1833.701416 236.7i 14 0.211992 0.226401 0.170054-744.074140-743.847739-743.904086 15 0.228958 0.241372 0.190842-616.601351-616.359979-616.410509 17 0.723628 0.761383 0.652117-1888.771680-1888.010297-1888.119563 18 0.724092 0.761637 0.651907-1888.759811-1887.998174-1888.107904 TS19 0.722367 0.759631 0.651465-1888.744696-1887.985065-1888.093231 226.6i 20 0.723264 0.761147 0.650397-1888.760818-1887.999671-1888.110421 22 0.723628 0.761383 0.652117-1888.77168-1888.010297-1888.119563 23 0.724092 0.761637 0.651907-1888.759811-1887.998174-1888.107904 TS24 0.722367 0.759631 0.651465-1888.744696-1887.985065-1888.093231 226.6i 25 0.723264 0.761147 0.650397-1888.760818-1887.999671-1888.110421 TS26 0.698516 0.735505 0.628940-1961.844044-1961.108539-1961.215104 226.8i 27 0.700139 0.737428 0.630174-1961.874804-1961.137376-1961.244630 TS28 0.697418 0.734629 0.626342-1961.832181-1961.097552-1961.205839 225.1i 29 0.697585 0.735953 0.622885-1961.833801-1961.097848-1961.210916 TS30 0.724336 0.761612 0.653358-1947.666490-1946.904878-1947.013132 252.9i 31 0.238975 0.253237 0.197901-729.902946-729.649709-729.705045 22 0.185430 0.196716 0.149192-538.273366-538.076650-538.124174 TS33 0.670657 0.705054 0.603533-1756.031197-1755.326143-1755.427664 260.3i 34 0.671436 0.706480 0.602853-1756.038332-1755.331852-1755.435479 35 0.670220 0.705386 0.603176-1756.034321-1755.328935-1755.431145 36 0.660358 0.693554 0.593737-1642.709474-1642.015920-1642.115737 S7

TS37 0.659710 0.692133 0.595315-1642.706667-1642.014534-1642.111352 364.0i 38 0.175525 0.185040 0.142040-424.967535-424.782495-424.825495 Na 2CO 3 0.017651 0.024743-0.013170-588.486738-588.461995-588.499908 CO 0.005036 0.008341-0.014102-113.285647-113.277755-113.300198 0.172132 0.183495 0.135084-561.679135-561.495640-561.544051 S1(2-Me) 0.878326 0.937783 0.776550-3334.910747-3333.972964-3334.134197 S1(4-Me) 0.877655 0.937532 0.774187-3334.914386-3333.976854-3334.140199 S1(4-CF 3) 0.855234 0.916777 0.749243-3632.653643-3631.736866-3631.904400 S2(2-Me) 0.700175 0.739180 0.625370-2057.122291-2056.383111-2056.496921 S2(4-Me) 0.699653 0.739015 0.621941-2057.119040-2056.380025-2056.497099 S2(4-CF 3) 0.677106 0.718154 0.597268-2354.864336-2354.146182-2354.267068 TS-S3(2-Me) 0.699741 0.737916 0.626216-2057.115288-2056.377372-2056.489072 249.0i TS-S3(4-Me) 0.699092 0.737721 0.623297-2057.117270-2056.379549-2056.493973 236.2i TS-S3(4-CF 3) 0.676293 0.716728 0.596729-2354.860538-2354.143810-2354.26380 245.7i S4 0.770355 0.808817 0.698010-1965.492551-1964.683734-1964.794541 TS-S5 0.769237 0.807240 0.698662-1965.479759-1964.672519-1964.781097 150.0i S6 0.770294 0.808981 0.699495-1965.520202-1964.711221-1964.820707 S7 0.789107 0.835884 0.705039-2554.057991-2553.222107-2553.352952 S8 0.962948 1.021014 0.865823-3115.762865-3114.741851-3114.897042 TS-S9 0.961912 1.019461 0.866740-3115.737371-3114.717910-3114.870631 232.1i S10 0.794964 0.834514 0.719562-1951.295735-1950.461221-1950.576173 TS-S11 0.793293 0.832405 0.720733-1951.277827-1950.445422-1950.557094 222.2i S12 0.794372 0.833877 0.722105-1951.289644-1950.455767-1950.567539 S13 0.784463 0.822157 0.712070-1837.963794-1837.141637-1837.251724 TS-S14 0.783830 0.820771 0.713655-1837.958315-1837.137544-1837.244660 260.8i S15 0.282588 0.298311 0.239512-747.699417-747.401106-747.459905 S16 0.299385 0.313114 0.259750-620.225206-619.912092-619.965456 S18 0.668985 0.705871 0.597663-1922.582134-1921.876263-1921.984471 S19 0.670554 0.706645 0.600271-1922.577469-1921.870824-1921.977198 TS-S20 0.669216 0.705168 0.599134-1922.562963-1921.857795-1921.963829 165.5i S21 0.670359 0.707038 0.600062-1922.601588-1921.894550-1922.001526 S22 0.695062 0.739968 0.613116-1903.225610-1902.485642-1902.612494 TS-S23 0.693262 0.737710 0.613430-1903.197600-1902.459890-1902.584170 256.2i S24 0.694094 0.739149 0.613129-1903.205152-1902.466003-1902.592023 TS-S25 0.692232 0.737170 0.610771-1903.186614-1902.449444-1902.575843 210.7i S26 0.693300 0.738593 0.612384-1903.200885-1902.462292-1902.588501 S27 0.683175 0.726959 0.601293-1789.873662-1789.146703-1789.272369 TS-S28 0.682374 0.725526 0.601444-1789.870616-1789.145090-1789.269172 255.1i S29 0.238975 0.253237 0.197901-729.903249-729.650012-729.705348 S30 0.228957 0.241370 0.190843-616.601546-616.360176-616.410703 S8

Cartesian coordinates of the calculated species 1 C -0.294980-3.561848 0.113303 C -0.224408-3.359876-1.288853 C -1.108280-2.447405-1.918008 C -1.998179-1.686001-1.141348 C -2.052090-1.853652 0.269080 C -1.176207-2.791203 0.886166 H 0.359961-4.282047 0.592910 H 0.469588-3.941597-1.887175 H -1.075632-2.312711-2.994092 H -2.650778-0.967210-1.623089 H -1.220794-2.906099 1.963091 C -2.936712-1.073122 1.139134 O -2.929044-1.093877 2.348777 N -3.936070-0.198000 0.459030 C -3.699007 1.188069 0.471990 C -5.120705-0.835948 0.046482 C -4.829613 2.072998-0.026151 O -2.640258 1.637363 0.867569 C -6.233757 0.055687-0.476802 O -5.226648-2.044809 0.131784 C -5.726950 1.378664-1.052898 H -4.369465 2.985141-0.415089 H -5.421458 2.364847 0.853903 H -6.910263 0.248250 0.368741 H -6.798709-0.535093-1.203038 H -6.569110 2.024835-1.321824 H -5.162500 1.193217-1.976037 Ni 0.131188-1.436852-0.381443 P 1.656773 0.074042-0.121030 C 3.397133-0.598270-0.447498 C 1.803822 0.837799 1.617542 C 1.530238 1.545646-1.302531 C 4.579493 0.380126-0.301159 C 3.654700-1.877260 0.377651 H 3.345829-0.910846-1.500806 C 0.495160 0.648736 2.416185 C 2.282703 2.303046 1.710184 H 2.570048 0.213774 2.103679 C 1.832854 1.132075-2.759136 C 0.119920 2.169105-1.218181 H 2.266486 2.304471-1.004126 C 5.913171-0.285183-0.691123 S9

H 4.423195 1.276391-0.913941 H 4.647920 0.719033 0.741556 C 4.988597-2.540969-0.004709 H 2.823639-2.577632 0.234419 H 3.675808-1.630002 1.449537 C 0.646336 1.109275 3.874912 H -0.321008 1.203683 1.936850 H 0.196071-0.404609 2.387414 C 2.441287 2.749811 3.175295 H 3.231410 2.442193 1.180070 H 1.551599 2.961857 1.223281 C 1.654389 2.304965-3.739583 H 2.854207 0.744157-2.849214 H 1.158852 0.309960-3.042159 C -0.049805 3.347935-2.190169 H -0.617066 1.389342-1.454548 H -0.108655 2.492985-0.197510 C 6.166046-1.563536 0.120925 H 5.892089-0.534325-1.762637 H 6.738704 0.425287-0.552540 H 5.158902-3.425761 0.622634 H 4.926412-2.900534-1.042904 C 1.140393 2.559626 3.968052 H 1.363367 0.451719 4.390565 H -0.312258 0.996781 4.396617 H 3.243977 2.163298 3.647526 H 2.761693 3.799725 3.208841 C 0.257992 2.932956-3.635316 H 2.411890 3.073260-3.523586 H 1.844193 1.961709-4.765237 H 0.624162 4.166637-1.895954 H -1.070812 3.744884-2.114404 H 7.098235-2.043317-0.204175 H 6.303918-1.297241 1.179588 H 0.369235 3.230855 3.562068 H 1.288096 2.849341 5.016719 H -0.493189 2.200869-3.968501 H 0.176174 3.794878-4.310412 2 C 3.078193 4.040704 0.256352 C 3.957384 4.052600-0.830486 C 4.346456 2.843661-1.411603 C 3.859535 1.635086-0.915299 S10

C 2.972261 1.612442 0.174071 C 2.588984 2.835533 0.753917 H 2.778580 4.975757 0.723248 H 4.339309 4.993689-1.217193 H 5.033516 2.840355-2.254176 H 4.173470 0.703796-1.378305 H 1.917576 2.811544 1.605582 C 2.369589 0.359761 0.699127 O 1.563242 0.367116 1.711606 N 3.160176-0.888690 0.425817 C 4.322096-1.151783 1.197797 C 2.674477-1.699363-0.574181 C 5.018200-2.478941 0.938149 O 4.702044-0.354927 2.026448 C 3.403778-2.983275-0.902887 O 1.630677-1.391429-1.178557 C 4.883424-2.941066-0.514386 H 4.567846-3.222185 1.612507 H 6.059558-2.357018 1.246693 H 3.250839-3.181725-1.967455 H 2.891888-3.789395-0.356064 Ni 0.626682-0.038159 0.053585 P -1.609022-0.025867-0.076580 C -2.207180 1.637172-0.740697 C -2.509060-0.246846 1.574967 C -2.357035-1.290673-1.256907 C -3.727594 1.823761-0.913969 C -1.606116 2.808136 0.067995 H -1.747183 1.679941-1.738992 C -1.636293-1.035900 2.578741 C -3.937783-0.830155 1.527777 H -2.582687 0.782322 1.959078 C -1.964547-0.985702-2.719753 C -1.894531-2.717513-0.882094 H -3.452226-1.247225-1.176547 C -4.054089 3.178016-1.569853 H -4.155716 1.009514-1.511572 H -4.216297 1.785333 0.069115 C -1.942991 4.164631-0.575149 H -0.519486 2.689155 0.146783 H -2.000214 2.792248 1.094967 C -2.278343-1.068819 3.975466 H -1.508301-2.067317 2.217809 H -0.634205-0.598198 2.627402 S11

C -4.575698-0.853449 2.929127 H -4.574455-0.260875 0.841970 H -3.903793-1.857744 1.140806 C -2.515647-2.043654-3.691936 H -2.330664 0.001986-3.022608 H -0.868159-0.955016-2.795434 C -2.456353-3.773562-1.849274 H -0.796891-2.747054-0.907871 H -2.191302-2.963290 0.144341 C -3.454957 4.345770-0.773066 H -3.650988 3.190287-2.593439 H -5.141923 3.294551-1.661098 H -1.538634 4.977107 0.041985 H -1.438520 4.233471-1.550242 C -3.709067-1.625016 3.934737 H -2.297356-0.048022 4.385744 H -1.655815-1.664000 4.655768 H -4.708217 0.180115 3.282272 H -5.579786-1.294057 2.871680 C -2.076172-3.461490-3.303335 H -3.614875-1.993411-3.694608 H -2.190634-1.809123-4.713849 H -3.552527-3.805085-1.758582 H -2.091292-4.768732-1.563395 H -3.662930 5.297896-1.277892 H -3.945306 4.399597 0.210547 H -3.677235-2.685650 3.643300 H -4.163655-1.589487 4.933251 H -0.985529-3.546173-3.417693 H -2.522464-4.199105-3.982792 H 5.338584-3.927943-0.647928 H 5.421867-2.250022-1.175568 TS3 C -2.831326 3.867615-0.069726 C -3.002804 3.913196 1.315861 C -2.779535 2.764245 2.080344 C -2.381227 1.578305 1.463042 C -2.198744 1.530933 0.074443 C -2.430608 2.683310-0.688875 H -3.018155 4.753729-0.671097 H -3.314265 4.836464 1.797651 H -2.917411 2.791615 3.158337 H -2.209535 0.684279 2.056698 S12

H -2.312330 2.624166-1.765547 C -1.730724 0.285514-0.646458 O -1.375055 0.272841-1.817309 N -3.283935-0.861524-0.402277 C -4.449878-0.694214-1.154481 C -3.119720-1.798755 0.525148 C -5.535969-1.758900-0.987018 O -4.580065 0.245580-1.916969 C -4.209678-2.795242 0.867680 O -2.014637-1.878954 1.144854 C -5.594550-2.294369 0.447104 H -5.310922-2.579386-1.684753 H -6.481353-1.312864-1.306441 H -4.146761-3.014709 1.937925 H -3.964550-3.729733 0.341486 Ni -0.604804-0.805112 0.460963 P 1.483774-0.093669 0.020761 C 1.824155 1.764983 0.119369 C 2.150568-0.653805-1.651985 C 2.572849-0.852436 1.357046 C 3.272980 2.216713 0.405809 C 1.289004 2.514744-1.122649 H 1.204657 2.073900 0.974070 C 1.402622-1.903999-2.171048 C 3.679833-0.834777-1.755468 H 1.863418 0.170998-2.317752 C 2.177248-0.299845 2.746298 C 2.466416-2.394601 1.363423 H 3.617785-0.579086 1.154818 C 3.330480 3.739749 0.630586 H 3.688536 1.704786 1.280424 H 3.916257 1.956851-0.445664 C 1.329446 4.036130-0.903046 H 0.275502 2.189787-1.371879 H 1.919868 2.271924-1.989422 C 1.841246-2.258723-3.601981 H 1.599727-2.761092-1.512151 H 0.324803-1.713398-2.143980 C 4.101889-1.193928-3.191821 H 4.203484 0.072881-1.434751 H 4.005745-1.637726-1.080156 C 3.019691-0.924612 3.871448 H 2.275496 0.791153 2.776760 H 1.113729-0.519235 2.922963 S13

C 3.307622-3.022402 2.488035 H 1.412157-2.681539 1.496762 H 2.779157-2.808592 0.399105 C 2.746953 4.516531-0.558951 H 2.763915 3.987137 1.540454 H 4.367871 4.047492 0.815756 H 0.964148 4.547269-1.802854 H 0.637244 4.301763-0.091650 C 3.362618-2.436972-3.707496 H 1.520573-1.457026-4.283131 H 1.325594-3.170032-3.930639 H 3.884763-0.342576-3.853647 H 5.187981-1.349712-3.229508 C 2.928922-2.456714 3.863181 H 4.070060-0.620720 3.749210 H 2.691202-0.527189 4.840284 H 4.373003-2.827407 2.294293 H 3.182932-4.112664 2.474771 H 2.746427 5.592873-0.344402 H 3.397340 4.372819-1.434818 H 3.669004-3.311775-3.114228 H 3.652659-2.646530-4.745027 H 1.900043-2.759268 4.107672 H 3.574484-2.881742 4.642150 H -6.333386-3.098619 0.533638 H -5.916047-1.492203 1.124332 4 C 2.757413 4.539237 0.258970 C 3.032929 4.415015-1.107032 C 2.727658 3.227514-1.776574 C 2.149403 2.165716-1.080022 C 1.867454 2.284734 0.286193 C 2.175279 3.481261 0.951957 H 3.001149 5.461387 0.780351 H 3.487843 5.241596-1.646995 H 2.944939 3.128264-2.836939 H 1.921895 1.231386-1.588553 H 1.955501 3.553204 2.012516 C 1.214000 1.166926 1.053846 O 0.870547 1.308209 2.214256 N 2.821014-1.094459 0.323396 C 4.053056-0.738073 0.853946 C 2.565950-2.277249-0.261061 S14

C 5.177582-1.773453 0.745493 O 4.230593 0.335326 1.405336 C 3.625872-3.336140-0.456733 O 1.369415-2.446724-0.629764 C 5.023590-2.705976-0.461496 H 5.168969-2.361348 1.675590 H 6.123676-1.225689 0.727776 H 3.400510-3.883766-1.377256 H 3.532898-4.055673 0.370343 Ni 0.984437-0.469216 0.188056 P -1.231741-0.157549-0.070234 C -1.763147 1.469839-0.897526 C -2.091513-0.197983 1.600618 C -1.957278-1.497135-1.173222 C -3.079187 1.455224-1.708880 C -1.784106 2.659427 0.091377 H -0.944277 1.656316-1.607221 C -1.420440-1.196902 2.572886 C -3.623694-0.377104 1.570520 H -1.871331 0.800049 2.001666 C -1.229528-1.486743-2.539785 C -1.903337-2.912302-0.555361 H -3.014038-1.241332-1.334714 C -3.283429 2.790268-2.450018 H -3.087637 0.640699-2.439566 H -3.930919 1.283828-1.036935 C -1.971515 3.993394-0.651014 H -0.870223 2.696085 0.689229 H -2.617367 2.529594 0.796084 C -2.036833-1.091761 3.978065 H -1.533284-2.224648 2.205777 H -0.348340-0.982580 2.622957 C -4.222279-0.285326 2.986273 H -4.089659 0.378294 0.927182 H -3.876768-1.354742 1.138247 C -1.814417-2.536253-3.499730 H -1.282481-0.494233-3.003828 H -0.168673-1.703795-2.368017 C -2.482784-3.961644-1.521884 H -0.864490-3.166476-0.318997 H -2.468209-2.941014 0.382074 C -3.252383 3.991688-1.495752 H -2.489830 2.904202-3.203321 H -4.232758 2.761923-3.000388 S15

H -1.993765 4.815981 0.074846 H -1.100300 4.170833-1.297516 C -3.560488-1.280215 3.950269 H -1.798267-0.104487 4.398926 H -1.571848-1.833397 4.639910 H -4.082756 0.736325 3.369094 H -5.305652-0.456631 2.940119 C -1.773447-3.940656-2.882697 H -2.855188-2.273305-3.742725 H -1.258806-2.517461-4.446192 H -3.556335-3.768372-1.669154 H -2.405452-4.957247-1.066357 H -3.340967 4.927936-2.061362 H -4.125657 3.945786-0.827958 H -3.794786-2.306329 3.629105 H -3.979056-1.165171 4.958238 H -0.725596-4.243808-2.747883 H -2.231380-4.670440-3.562797 H 5.795981-3.482923-0.451562 H 5.160807-2.132787-1.387989 5 C 2.118849 5.471033-1.449487 C 2.501701 5.823771-0.150644 C 2.342236 4.913733 0.897465 C 1.798784 3.652883 0.648778 C 1.414832 3.291291-0.649197 C 1.580390 4.211080-1.697858 H 2.243164 6.180177-2.264095 H 2.922671 6.807172 0.043314 H 2.636832 5.188462 1.906985 H 1.656404 2.943496 1.458893 H 1.280128 3.912474-2.697774 C 0.838981 1.928479-0.945183 O 0.568277 1.608667-2.095000 N -4.609124 0.152005 0.167847 C -4.904956-1.149564-0.101348 C -5.202679 1.166494-0.510211 C -5.897242-1.532381-1.192718 O -4.339986-2.061589 0.546424 C -6.269556 0.900180-1.570567 O -4.880348 2.358468-0.301821 C -6.961370-0.450349-1.384530 H -5.327205-1.669233-2.124048 S16

H -6.322917-2.506094-0.935303 H -6.970961 1.739381-1.553905 H -5.765689 0.934876-2.548305 Ni 0.323330 0.813299 0.462537 P 1.601940-0.961028-0.062774 C 0.344041-2.223310-0.680951 C 2.956868-0.846314-1.372083 C 2.390917-1.743372 1.460426 C 0.786648-3.690101-0.868896 C -0.387532-1.731656-1.951300 H -0.391132-2.200350 0.136613 C 3.817907 0.434835-1.283872 C 3.895802-2.071287-1.474352 H 2.375900-0.775645-2.303099 C 1.349695-2.319454 2.447850 C 3.301840-0.729337 2.190143 H 3.017092-2.573604 1.103212 C -0.432011-4.587748-1.153551 H 1.329079-4.062963 0.007858 H 1.474264-3.760028-1.721275 C -1.604547-2.624228-2.252458 H -0.692412-0.685947-1.845752 H 0.303056-1.763493-2.806605 C 4.734338 0.566009-2.512455 H 4.441943 0.399890-0.380722 H 3.192137 1.323539-1.197034 C 4.820164-1.957920-2.700993 H 3.333733-3.007231-1.526510 H 4.515099-2.127755-0.568203 C 2.032039-2.946189 3.676420 H 0.731972-3.079059 1.956047 H 0.670085-1.520691 2.764030 C 3.975879-1.352243 3.424293 H 2.693141 0.131291 2.501908 H 4.069127-0.339712 1.512897 C -1.209358-4.102603-2.386326 H -1.097163-4.584473-0.277589 H -0.102534-5.625554-1.293317 H -2.093576-2.278598-3.172640 H -2.340570-2.517649-1.442489 C 5.641198-0.661405-2.678698 H 4.111648 0.688991-3.410519 H 5.338520 1.477776-2.424095 H 4.208220-1.987411-3.614418 S17

H 5.484621-2.830747-2.742269 C 2.944628-1.943125 4.394525 H 2.627051-3.816738 3.360792 H 1.265856-3.325783 4.364678 H 4.665934-2.145391 3.099251 H 4.588324-0.594203 3.929222 H -2.101220-4.723275-2.539348 H -0.580293-4.230701-3.280234 H 6.353044-0.700161-1.840669 H 6.240664-0.575057-3.593865 H 2.331506-1.130578 4.810778 H 3.449638-2.423024 5.242598 H -7.604484-0.681409-2.241238 H -7.611067-0.414577-0.499709 C -1.449042 1.144773 2.009798 O -2.493117 1.337925 2.694983 O -0.859088-0.017170 1.914859 O -0.950393 2.079925 1.226093 Na -3.137699-0.749566 1.938031 Na -3.166623 2.750202 1.015167 6 C -2.975818-2.204848 5.153615 C -2.569908-3.475718 4.730099 C -2.043586-3.650716 3.448364 C -1.921051-2.554034 2.592507 C -2.322819-1.276894 3.009068 C -2.854113-1.112458 4.298824 H -3.384462-2.071258 6.151995 H -2.664552-4.327082 5.399099 H -1.731763-4.637695 3.116815 H -1.516958-2.681055 1.590111 H -3.161208-0.117000 4.605016 C -2.177751-0.074294 2.101417 O -2.625946 1.007710 2.450289 N 5.908135-1.412875-0.355289 C 6.729126-0.547112-1.019885 C 6.389649-2.572870 0.179084 C 8.224750-0.813635-1.132858 O 6.259007 0.486616-1.539706 C 7.842762-2.999696-0.004650 O 5.640604-3.305800 0.860339 C 8.518013-2.314314-1.192140 H 8.712361-0.370106-0.251656 S18

H 8.595575-0.274334-2.008295 H 7.859323-4.091002-0.079292 H 8.367793-2.744796 0.928165 Ni -1.073487-0.232812 0.594489 P -2.764309-0.300427-0.913354 C -3.009853-2.117079-1.380618 C -2.215236 0.625237-2.465604 C -4.509653 0.298491-0.541772 C -4.107694-2.444752-2.416233 C -1.688983-2.813010-1.777152 H -3.324774-2.553272-0.420292 C -1.481025 1.948681-2.138636 C -3.300894 0.879970-3.534717 H -1.458369-0.050607-2.883542 C -5.239397-0.553570 0.522209 C -4.559076 1.795787-0.156021 H -5.055781 0.179739-1.489229 C -4.311933-3.965805-2.537770 H -5.058465-1.966814-2.155171 H -3.813067-2.052216-3.397541 C -1.884469-4.332740-1.915707 H -0.907667-2.594937-1.043810 H -1.326752-2.405252-2.730355 C -0.858407 2.550985-3.409233 H -2.183738 2.673119-1.706528 H -0.701531 1.768045-1.396792 C -2.682098 1.487199-4.808333 H -3.834141-0.039596-3.794370 H -4.052802 1.577066-3.140064 C -6.687333-0.072105 0.724447 H -5.247087-1.612410 0.239612 H -4.708003-0.482031 1.477216 C -6.008197 2.268315 0.057243 H -3.977348 1.952014 0.758918 H -4.097080 2.407179-0.937403 C -3.004697-4.681184-2.905849 H -4.687726-4.357416-1.580685 H -5.087085-4.175093-3.286168 H -0.940734-4.796809-2.229088 H -2.129278-4.756496-0.929689 C -1.907822 2.777871-4.506511 H -0.078946 1.869324-3.778948 H -0.357680 3.495086-3.159785 H -2.001287 0.751407-5.260696 S19

H -3.472980 1.677329-5.545846 C -6.740283 1.414562 1.100890 H -7.257743-0.234273-0.202596 H -7.169627-0.682192 1.498881 H -6.551824 2.216612-0.898530 H -6.006767 3.323370 0.359047 H -3.160914-5.766896-2.940388 H -2.699903-4.376418-3.917887 H -2.615222 3.553707-4.176917 H -1.432742 3.156689-5.420563 H -6.266128 1.557151 2.082466 H -7.782150 1.744768 1.202023 H 9.597442-2.502126-1.188540 H 8.126512-2.726927-2.131533 C 1.443708-0.545843-0.999995 O 2.087180-0.666451-2.063477 O 0.195019-0.345601-0.916352 O 2.191139-0.637933 0.159368 Na 4.069439 0.059276-1.431519 Na 3.883637-1.940506 1.057241 B 1.827949 0.074458 1.451276 C 2.049537 1.663863 1.305811 C 1.045047 2.596659 1.500889 C 3.339060 2.163174 0.938043 C 1.252758 3.993040 1.320645 H 0.054248 2.265053 1.804061 C 3.584989 3.505565 0.750064 H 4.170769 1.464182 0.834106 C 2.548337 4.461590 0.927301 C 0.212936 4.942680 1.516917 H 4.579134 3.851654 0.473640 C 2.751202 5.855617 0.741571 C 0.440010 6.288311 1.328908 H -0.768076 4.583787 1.820243 C 1.721502 6.749545 0.936636 H 3.736629 6.206380 0.442507 H -0.364070 7.003438 1.482120 H 1.888509 7.813699 0.791417 O 0.424963-0.241863 1.861543 H 0.430870-1.011681 2.451118 O 2.740941-0.582889 2.413331 H 2.968017 0.026389 3.128042 TS7 S20

C 5.021927 3.740775-1.247650 C 4.845575 4.270483 0.035335 C 3.816231 3.795963 0.853107 C 2.972132 2.784882 0.393347 C 3.145390 2.244451-0.887881 C 4.171916 2.737775-1.709467 H 5.817532 4.116443-1.886068 H 5.505434 5.056506 0.393706 H 3.669707 4.216782 1.844274 H 2.160513 2.415674 1.014254 H 4.283525 2.320416-2.705712 C 2.239473 1.156371-1.395843 O 2.319245 0.798541-2.575043 N -6.319179-0.949624 0.131579 C -7.087508-1.202492 1.227299 C -6.863431-0.572251-1.055131 C -8.602602-1.053356 1.186427 O -6.537547-1.549693 2.297996 C -8.375075-0.438907-1.221479 O -6.135196-0.305119-2.033384 C -9.153090-1.295705-0.220959 H -8.841432-0.030237 1.513971 H -9.029105-1.730953 1.931230 H -8.618781-0.679013-2.260305 H -8.622191 0.624211-1.080397 Ni 0.929336 0.313420-0.383805 P 2.360052-1.438862 0.209195 C 2.241140-2.708271-1.191716 C 1.695474-2.249462 1.783432 C 4.227458-1.300015 0.474567 C 3.090424-3.992571-1.071234 C 0.782774-3.076337-1.538069 H 2.627586-2.125007-2.041168 C 1.282047-1.206845 2.850740 C 2.568163-3.343723 2.437444 H 0.765072-2.713754 1.428985 C 5.006780-0.964610-0.817924 C 4.606815-0.318790 1.605945 H 4.542282-2.303370 0.795574 C 3.034829-4.815118-2.371707 H 4.133192-3.764403-0.826294 H 2.700718-4.613331-0.254150 C 0.712173-3.921424-2.822859 H 0.181635-2.175080-1.670425 S21

H 0.337239-3.643099-0.706987 C 0.528559-1.880312 4.009465 H 2.173264-0.705319 3.250675 H 0.652479-0.440486 2.396567 C 1.817918-4.021867 3.599157 H 2.871402-4.101413 1.709491 H 3.492668-2.896203 2.827522 C 6.524782-0.936606-0.566417 H 4.784157-1.690803-1.606416 H 4.692319 0.012289-1.197376 C 6.127650-0.284624 1.840025 H 4.257360 0.688078 1.351260 H 4.107565-0.598838 2.539048 C 1.590125-5.177052-2.742657 H 3.487986-4.233366-3.187835 H 3.642030-5.722793-2.259456 H -0.331652-4.195605-3.022157 H 1.037893-3.302699-3.671638 C 1.353533-3.004786 4.651346 H -0.415892-2.293288 3.624448 H 0.258602-1.128649 4.762632 H 0.943744-4.555275 3.197320 H 2.462025-4.781900 4.060263 C 6.894860 0.045344 0.553057 H 6.868972-1.945993-0.294308 H 7.042530-0.670831-1.496852 H 6.459175-1.263456 2.218627 H 6.359427 0.447722 2.623933 H 1.565765-5.722922-3.694433 H 1.183129-5.858300-1.980216 H 2.235031-2.569471 5.145329 H 0.773521-3.507923 5.435711 H 6.647124 1.067926 0.234399 H 7.976586 0.024132 0.737855 H -10.224484-1.070084-0.264814 H -9.041345-2.357206-0.479670 C -1.629787-0.826826-0.229707 O -2.752663-1.239993 0.174280 O -0.596335-0.684444 0.479463 O -1.547426-0.548772-1.554212 Na -4.444570-1.536899 1.453163 Na -3.938649-0.214831-1.682194 B -1.229086 0.768374-2.130244 C -0.291493 1.968471-0.723183 S22

C -0.903136 2.236972 0.505312 C 0.049794 3.129883-1.506900 C -1.204827 3.549716 0.963954 H -1.182575 1.417152 1.161894 C -0.237584 4.413112-1.110423 H 0.517254 2.976777-2.474789 C -0.870505 4.669614 0.137687 C -1.832539 3.785321 2.218158 H 0.024319 5.256876-1.746570 C -1.181373 5.977342 0.592787 C -2.121759 5.066131 2.635292 H -2.081913 2.931397 2.844956 C -1.792624 6.172297 1.813220 H -0.927348 6.826581-0.037638 H -2.603485 5.233549 3.594984 H -2.024619 7.179113 2.150782 O -0.440788 0.797029-3.267651 H 0.493842 0.552427-3.122658 O -2.488560 1.448093-2.249324 H -2.386367 2.265852-2.755644 8 N 1.709545-0.077223-0.140635 C 2.161951-1.363467-0.151911 C 2.563294 0.971705-0.003202 C 3.638436-1.694495 0.035941 O 1.358380-2.304356-0.340415 C 4.063730 0.754541 0.169154 O 2.139817 2.148379-0.032739 C 4.379894-0.600190 0.804422 H 4.074756-1.813332-0.967354 H 3.701874-2.672469 0.521541 C -2.408408 1.238808-0.059672 O -2.200627 2.275590 0.588279 O -1.665635 0.750276-0.968699 O -3.582744 0.548141 0.229389 Na -0.496785-1.067743-0.615515 Na -0.054754 2.252691-0.219286 B -3.711131-0.805872 0.275059 O -2.579317-1.631191 0.331532 H -2.785342-2.554051 0.535415 O -4.988617-1.291730 0.316294 H -5.069940-2.252392 0.365730 H 4.053221-0.600114 1.852886 S23

H 5.459420-0.787951 0.808287 H 4.456978 1.595070 0.747625 H 4.521370 0.818438-0.829697 9 Ni 0.572490 0.112301-0.087802 P -1.641818-0.520582-0.085970 C -2.948291 0.745714-0.577075 C -2.236513-1.255676 1.551529 C -1.781338-1.885181-1.378142 C -4.380189 0.216330-0.802516 C -2.970530 1.945015 0.396564 H -2.572557 1.124185-1.539400 C -1.046249-1.674342 2.446764 C -3.271838-2.397345 1.455376 H -2.724776-0.404302 2.048792 C -1.635956-1.318215-2.808532 C -0.702533-2.965274-1.128381 H -2.770552-2.356136-1.293294 C -5.306706 1.329518-1.324279 H -4.382724-0.627802-1.502561 H -4.783001-0.159967 0.147369 C -3.903841 3.057723-0.111705 H -1.961067 2.343600 0.534622 H -3.319391 1.612897 1.384898 C -1.528124-2.123268 3.836825 H -0.502046-2.502099 1.970001 H -0.338981-0.844654 2.542657 C -3.752515-2.829736 2.852321 H -4.130373-2.102076 0.842759 H -2.817049-3.264683 0.958377 C -1.675730-2.432120-3.870080 H -2.425855-0.588033-3.018680 H -0.680448-0.777658-2.885938 C -0.748448-4.078094-2.188850 H 0.292230-2.493636-1.147192 H -0.814589-3.401913-0.129951 C -5.323831 2.537031-0.376028 H -4.961093 1.650436-2.318129 H -6.321605 0.933998-1.459340 H -3.926814 3.878959 0.615426 H -3.489136 3.475531-1.040641 C -2.576910-3.241463 3.749804 H -1.961326-1.258927 4.361774 S24

H -0.668981-2.450485 4.435663 H -4.294947-1.995941 3.322238 H -4.470249-3.654794 2.756515 C -0.614257-3.508819-3.607511 H -2.673259-2.896142-3.867266 H -1.538940-1.993403-4.866663 H -1.700751-4.622294-2.101883 H 0.047675-4.806584-1.991036 H -5.952196 3.336024-0.789473 H -5.784420 2.239394 0.577873 H -2.108715-4.147373 3.336621 H -2.938630-3.506148 4.751541 H 0.386512-3.068742-3.727088 H -0.694880-4.311670-4.350967 C 2.456363 0.111689-0.265884 C 3.290441-0.209055 0.795385 C 3.038528 0.154902-1.573101 C 4.663442-0.533954 0.615523 H 2.895736-0.208989 1.810816 C 4.365089-0.153825-1.787907 H 2.424826 0.428542-2.430566 C 5.512857-0.878906 1.703068 C 5.215806-0.510227-0.707446 H 4.782055-0.122849-2.793518 C 6.839061-1.187564 1.497332 H 5.092570-0.893505 2.706427 C 6.587915-0.832952-0.886754 C 7.382670-1.165195 0.188239 H 7.475537-1.449182 2.338886 H 7.002940-0.812421-1.892422 H 8.430845-1.410261 0.036863 C 0.746019 1.561703 1.032533 O 0.779972 1.369256 2.235228 C 0.734576 2.951639 0.456827 C 0.784924 3.176269-0.924239 C 0.659363 4.047105 1.332594 C 0.759513 4.476773-1.427719 H 0.856044 2.321972-1.591824 C 0.634117 5.345629 0.829502 H 0.627025 3.855224 2.400586 C 0.683324 5.562533-0.551423 H 0.805698 4.644854-2.500461 H 0.579642 6.190689 1.511006 H 0.666509 6.576458-0.942931 S25

TS10 C 3.323642-3.547206-1.146670 C 4.248732-3.406317-0.107754 C 3.834843-2.915315 1.133996 C 2.498232-2.564344 1.335093 C 1.564284-2.681017 0.293547 C 1.988964-3.189967-0.944237 H 3.641044-3.942621-2.108447 H 5.286357-3.690613-0.261452 H 4.551209-2.816693 1.945947 H 2.176214-2.211496 2.312374 H 1.268256-3.322805-1.748220 C -0.156184-3.021273 0.726040 O -0.464907-4.099539 1.079126 Ni -0.115229-1.342114 0.292555 P 0.801527 0.820461-0.104975 C 1.752970 1.200929 1.484226 C -0.423525 2.238908-0.368828 C 2.083191 1.011700-1.480492 C 2.455506 2.566385 1.631255 C 0.899133 0.916505 2.739693 H 2.533133 0.426395 1.458320 C -1.555062 1.875505-1.359365 C 0.163392 3.612385-0.768307 H -0.888991 2.336751 0.624026 C 3.457646 0.400704-1.129970 C 1.550033 0.396979-2.796281 H 2.226980 2.089360-1.638747 C 3.334724 2.597809 2.894722 H 3.059676 2.800669 0.746889 H 1.700171 3.357576 1.717498 C 1.753001 0.965863 4.019264 H 0.415990-0.064431 2.653079 H 0.091509 1.658957 2.815292 C -2.657758 2.947816-1.351752 H -1.139849 1.803674-2.374632 H -1.980576 0.900727-1.117225 C -0.927162 4.700422-0.755360 H 0.987098 3.911596-0.115417 H 0.578209 3.544477-1.783897 C 4.456711 0.557658-2.290330 H 3.877601 0.876089-0.237268 H 3.338918-0.663338-0.896114 S26

C 2.553635 0.550738-3.951671 H 1.346330-0.669719-2.629666 H 0.595478 0.854395-3.077260 C 2.510739 2.294593 4.154578 H 4.140700 1.855739 2.794809 H 3.821499 3.577466 2.984130 H 1.115927 0.797961 4.896736 H 2.477138 0.137791 3.996025 C -2.101025 4.341038-1.676638 H -3.133251 2.959349-0.360552 H -3.442269 2.673195-2.067796 H -1.294922 4.827035 0.273713 H -0.490039 5.663241-1.050706 C 3.921140-0.046715-3.594396 H 4.667099 1.626548-2.445764 H 5.410302 0.089085-2.015171 H 2.673697 1.618578-4.188174 H 2.149909 0.075525-4.854872 H 3.159414 2.273865 5.039385 H 1.788286 3.108421 4.315901 H -1.754746 4.357221-2.720993 H -2.890845 5.099113-1.598492 H 3.821236-1.135107-3.473256 H 4.634823 0.115295-4.412259 C -1.999636-1.007052 0.494440 C -2.911087-1.573387-0.384840 C -2.528795-0.175497 1.528324 C -4.310031-1.317396-0.314512 H -2.570981-2.242783-1.174266 C -3.877826 0.089590 1.638498 H -1.856241 0.272898 2.255547 C -4.810137-0.463638 0.721486 C -5.235714-1.885594-1.232806 H -4.247796 0.728974 2.438956 C -6.206424-0.211790 0.796220 C -6.584313-1.623099-1.135312 H -4.857702-2.537467-2.017820 C -7.076333-0.776684-0.110240 H -6.579209 0.436166 1.587049 H -7.278385-2.066439-1.844960 H -8.142687-0.577462-0.041895 11 C 3.439267-3.426016-1.288442 S27

C 4.414349-3.376349-0.289300 C 4.107791-2.771507 0.930794 C 2.844115-2.205919 1.138381 C 1.860089-2.202004 0.134789 C 2.180203-2.856597-1.069458 H 3.654961-3.916488-2.235597 H 5.393608-3.818808-0.453837 H 4.849563-2.746557 1.726662 H 2.631652-1.765092 2.110986 H 1.435417-2.930334-1.860860 C -0.383362-3.052612 0.942532 O -0.654662-4.090588 1.350246 Ni 0.045772-1.444054 0.361336 P 0.753244 0.747050-0.080520 C 1.761628 1.160054 1.465317 C -0.618730 2.040119-0.265198 C 1.902288 1.067893-1.547969 C 2.396878 2.557082 1.637268 C 0.993869 0.784086 2.753361 H 2.583298 0.438415 1.366463 C -1.579849 1.717698-1.435421 C -0.207445 3.526397-0.376734 H -1.190117 1.909545 0.664902 C 3.390081 0.726952-1.299372 C 1.407194 0.326554-2.813442 H 1.836781 2.149134-1.738381 C 3.360985 2.565315 2.837642 H 2.917813 2.881017 0.729414 H 1.613709 3.297877 1.834063 C 1.914841 0.827716 3.986527 H 0.558016-0.218209 2.655864 H 0.154580 1.479487 2.898663 C -2.833723 2.606623-1.380789 H -1.062344 1.906106-2.385920 H -1.870232 0.665626-1.422035 C -1.445530 4.443431-0.329835 H 0.480133 3.820718 0.416765 H 0.320683 3.690663-1.326584 C 4.248467 1.077892-2.528394 H 3.776206 1.267906-0.429974 H 3.491573-0.341025-1.080407 C 2.266271 0.669909-4.042448 H 1.459234-0.751974-2.625917 H 0.359119 0.559703-3.022818 S28

C 2.628985 2.179393 4.131353 H 4.184149 1.859630 2.653389 H 3.816203 3.558772 2.939683 H 1.333316 0.604359 4.890013 H 2.667334 0.030921 3.895257 C -2.466940 4.096240-1.421206 H -3.391190 2.382419-0.460924 H -3.499087 2.354374-2.216008 H -1.920772 4.346640 0.657408 H -1.128227 5.490472-0.421429 C 3.750030 0.367940-3.794155 H 4.227210 2.166595-2.689131 H 5.294318 0.812168-2.328513 H 2.145759 1.736726-4.284209 H 1.901016 0.110061-4.912994 H 3.330804 2.148218 4.974245 H 1.888828 2.957861 4.369261 H -2.037488 4.336150-2.405531 H -3.364762 4.718016-1.312531 H 3.883377-0.716645-3.673593 H 4.351844 0.666463-4.662108 C -1.884614-1.055280 0.562566 C -2.760898-1.525519-0.404245 C -2.456153-0.359129 1.669368 C -4.164873-1.293496-0.353616 H -2.385468-2.097339-1.254073 C -3.811223-0.115841 1.761520 H -1.813370-0.004108 2.471844 C -4.706607-0.565610 0.755136 C -5.053231-1.762784-1.360050 H -4.215165 0.423357 2.617118 C -6.107457-0.333891 0.811145 C -6.407001-1.522772-1.278140 H -4.642885-2.318560-2.200672 C -6.940616-0.800018-0.181672 H -6.513059 0.218236 1.656422 H -7.073154-1.888315-2.055440 H -8.010633-0.617404-0.127387 12 Ni -0.661252 0.469508-0.056183 P 1.500711-0.470452 0.050557 C 2.920251 0.758903-0.056548 C 1.872502-1.791311-1.253421 S29

C 1.684471-1.301922 1.729850 C 4.327827 0.233261 0.290853 C 2.940838 1.479261-1.423324 H 2.638728 1.515154 0.690236 C 0.560802-2.330972-1.869274 C 2.795325-2.955736-0.832764 H 2.389731-1.230950-2.045654 C 1.714948-0.249848 2.862008 C 0.519881-2.291359 1.966969 H 2.629277-1.862623 1.751608 C 5.358138 1.378248 0.292941 H 4.334142-0.269529 1.265131 H 4.632237-0.516019-0.453048 C 3.970815 2.622649-1.426667 H 1.948093 1.873637-1.659295 H 3.205547 0.763589-2.215582 C 0.835113-3.289712-3.039200 H -0.019673-2.857494-1.097763 H -0.060503-1.492268-2.207673 C 3.067489-3.906026-2.013509 H 3.743597-2.576112-0.436633 H 2.324405-3.527881-0.022621 C 1.794701-0.908382 4.250036 H 2.561754 0.433938 2.734791 H 0.803736 0.362912 2.802224 C 0.599609-2.950318 3.354498 H -0.433173-1.747702 1.880385 H 0.505562-3.066572 1.192360 C 5.373946 2.128452-1.046868 H 5.110161 2.081421 1.101552 H 6.355109 0.979287 0.520703 H 3.988701 3.097797-2.415587 H 3.644399 3.395074-0.716282 C 1.763907-4.440067-2.624726 H 1.300503-2.727091-3.862044 H -0.112775-3.683453-3.427244 H 3.637176-3.368429-2.785883 H 3.702082-4.736785-1.679217 C 0.647487-1.902266 4.474838 H 2.756560-1.433845 4.345932 H 1.785286-0.131828 5.025368 H 1.500702-3.579680 3.404655 H -0.258246-3.620280 3.492817 H 6.076520 2.970258-1.001466 S30

H 5.745743 1.453564-1.832529 H 1.250083-5.073076-1.886172 H 1.983704-5.081901-3.487086 H -0.306376-1.355411 4.499712 H 0.753526-2.392385 5.450801 C -0.447554 2.307107-0.274212 C 0.026359 3.082199 0.797827 C -0.638700 2.936071-1.516176 C 0.341370 4.435208 0.622212 H 0.159821 2.635822 1.781360 C -0.318139 4.286597-1.691489 H -1.043149 2.374889-2.354663 C 0.175949 5.041603-0.624603 H 0.712944 5.014973 1.465014 H -0.466971 4.751952-2.663785 C -2.502813 0.698181 0.049785 C -3.189696-0.200402-0.757088 C -3.252760 1.456954 0.996979 C -4.591561-0.422311-0.624276 H -2.666802-0.772585-1.525680 C -4.608303 1.273065 1.150410 H -2.740942 2.194948 1.609344 C -5.297495-1.354790-1.431730 C -5.318005 0.331127 0.354315 H -5.161946 1.852562 1.887500 C -6.654359-1.540266-1.279363 H -4.745137-1.923815-2.177061 C -6.715848 0.117997 0.485443 C -7.371626-0.796421-0.310389 H -7.179916-2.258687-1.903396 H -7.264229 0.692954 1.228693 H -8.441901-0.949270-0.198436 H 0.417107 6.092834-0.760644 TS13 Ni 0.208781 1.093096 0.040336 P -1.519657-0.361636-0.083184 C -3.045107 0.504466-0.775220 C -2.101275-1.106135 1.559653 C -1.211488-1.808908-1.247349 C -4.332062-0.331789-0.915834 C -3.324852 1.809599 0.003575 H -2.724627 0.803908-1.783735 C -0.960463-1.099472 2.602816 S31

C -2.773539-2.495023 1.504650 H -2.857965-0.387054 1.909815 C -1.049395-1.324258-2.705125 C 0.049251-2.590080-0.809730 H -2.077610-2.484252-1.201930 C -5.459476 0.483433-1.575949 H -4.142017-1.243151-1.496562 H -4.669454-0.654567 0.078603 C -4.460129 2.619578-0.645769 H -2.411362 2.415478 0.056191 H -3.604656 1.571955 1.040597 C -1.456795-1.543991 3.988240 H -0.155578-1.769591 2.270156 H -0.518809-0.097492 2.658583 C -3.274976-2.927385 2.894692 H -3.606018-2.499281 0.793271 H -2.051333-3.239530 1.145378 C -0.726271-2.487020-3.660524 H -1.958545-0.817277-3.049385 H -0.238180-0.583380-2.743034 C 0.359559-3.755969-1.763616 H 0.902401-1.900184-0.788405 H -0.066770-2.972672 0.211003 C -5.737740 1.782960-0.806582 H -5.172238 0.726414-2.609622 H -6.370142-0.126058-1.640150 H -4.663410 3.517543-0.048668 H -4.129061 2.970154-1.634417 C -2.144229-2.915914 3.933449 H -2.168970-0.797977 4.371866 H -0.617132-1.565087 4.694688 H -4.074207-2.244589 3.219657 H -3.725333-3.926421 2.830722 C 0.515766-3.267600-3.209829 H -1.588436-3.169340-3.702670 H -0.587212-2.097551-4.677320 H -0.452424-4.497209-1.714066 H 1.271936-4.267266-1.431891 H -6.514029 2.367608-1.316332 H -6.136562 1.534748 0.188443 H -1.401781-3.682957 3.667538 H -2.533801-3.187895 4.922696 H 1.398555-2.615488-3.275475 H 0.697522-4.114792-3.883419 S32

C 1.215382 2.671350 0.158521 C 1.160462 3.559452-0.935553 C 1.392435 3.219982 1.446318 C 1.228805 4.941216-0.743397 H 1.062818 3.172079-1.946330 C 1.457930 4.600869 1.635765 H 1.481539 2.563314 2.308030 C 1.375953 5.468031 0.541949 H 1.172209 5.607745-1.601299 H 1.581565 5.001960 2.639366 C 2.069944 0.901186-0.182381 C 2.825181 0.382045 0.864291 C 2.562385 0.714960-1.514643 C 4.013340-0.363009 0.641156 H 2.511834 0.533486 1.894840 C 3.706553-0.007026-1.763568 H 2.017205 1.143535-2.351063 C 4.775191-0.915087 1.708713 C 4.467638-0.571855-0.702907 H 4.049587-0.149915-2.786879 C 5.922643-1.636264 1.462210 H 4.434191-0.756074 2.729586 C 5.654435-1.317334-0.923398 C 6.368653-1.841189 0.133040 H 6.492582-2.051053 2.289782 H 5.994022-1.468883-1.945963 H 7.275975-2.410934-0.049243 H 1.440436 6.542928 0.689425 14 C 3.960916 0.000954 0.352660 C 3.988298-0.000863-1.045894 C 2.794695-0.002196-1.771183 C 1.572592-0.001682-1.101602 C 1.538741 0.000097 0.299898 C 2.742827 0.001397 1.023692 H 4.889830 0.002017 0.915732 H 4.940434-0.001228-1.569691 H 2.816447-0.003626-2.857166 H 0.646252-0.002695-1.665746 H 2.697423 0.002772 2.107565 C 0.275648 0.000516 1.068836 O 0.197912 0.001159 2.271403 N -0.984904 0.000088 0.277323 S33

C -1.549348-1.258165 0.004575 C -1.548634 1.258201 0.002580 C -2.910717-1.252669-0.669619 O -0.942065-2.273569 0.284915 C -2.910104 1.252587-0.671394 O -0.940727 2.273694 0.281312 C -3.728687 0.000395-0.346689 H -3.414732-2.174889-0.368149 H -2.740629-1.324981-1.754054 H -2.740181 1.323448-1.755944 H -3.413542 2.175469-0.370989 H -4.664456 0.000182-0.915177 H -4.000836 0.001202 0.716150 15 C 3.907412-1.343210-0.514907 C 4.755470-0.396036 0.063019 C 4.214137 0.775391 0.596209 C 2.838024 0.996875 0.552894 C 1.971097 0.051604-0.022469 C 2.531768-1.120772-0.558551 H 4.318480-2.253889-0.942825 H 5.827863-0.568261 0.095329 H 4.863571 1.516736 1.054505 H 2.426485 1.900623 0.993793 H 1.883565-1.850327-1.035923 C 0.504711 0.284442-0.060687 C -0.393109-0.751014 0.141819 C -0.013580 1.590786-0.305808 C -1.796308-0.544317 0.108963 H -0.023807-1.750212 0.359432 C -1.367353 1.825021-0.344971 H 0.679844 2.405964-0.491373 C -2.300609 0.773497-0.139936 C -2.722176-1.602457 0.322101 H -1.741798 2.826466-0.544612 C -3.705461 0.979161-0.172816 C -4.078979-1.371054 0.285090 H -2.338721-2.601920 0.514048 C -4.576259-0.067745 0.034363 H -4.083444 1.980883-0.364210 H -4.775520-2.189046 0.448263 H -5.649239 0.101964 0.007689 S34

17 C 0.985367-1.853910-2.467895 C 0.991177-2.767865-1.387649 C 1.639827-2.424853-0.178787 C 2.260282-1.165216-0.041478 C 2.265291-0.242855-1.123239 C 1.599251-0.594306-2.327497 H 0.490807-2.113807-3.398400 H 0.507935-3.734430-1.489862 H 1.644156-3.120986 0.653677 H 2.740924-0.908853 0.894267 H 1.574247 0.130004-3.133416 C 2.840549 1.139495-1.048387 O 2.356398 2.057593-1.710313 N 3.897374 1.388794-0.180249 Ni 0.144452-0.857700-0.640690 P -1.705952-0.004245 0.020205 C -2.270581 1.472998-1.025838 C -1.773055 0.690891 1.795902 C -3.179269-1.191866-0.080769 C -3.628002 2.121791-0.689001 C -1.166867 2.550826-1.097431 H -2.346971 1.037330-2.033141 C -0.677138 0.068668 2.687432 C -3.130581 0.653253 2.531240 H -1.504413 1.749678 1.658019 C -3.524660-1.529226-1.547372 C -2.872579-2.492068 0.694423 H -4.057559-0.714895 0.375757 C -3.991341 3.222238-1.703833 H -4.428083 1.371668-0.658654 H -3.580278 2.572541 0.311917 C -1.527585 3.658846-2.101937 H -0.206293 2.100441-1.368233 H -1.032294 3.007148-0.104707 C -0.592223 0.764351 4.056023 H -0.888990-1.000376 2.835558 H 0.287654 0.119132 2.170985 C -3.048160 1.362633 3.895595 H -3.919918 1.111442 1.926899 H -3.431205-0.390054 2.697451 C -4.666560-2.555045-1.652652 H -3.805947-0.623519-2.096742 H -2.624936-1.927086-2.039165 S35

C -4.018889-3.512598 0.595834 H -1.952505-2.930885 0.283449 H -2.662679-2.272896 1.748284 C -2.892596 4.290986-1.793993 H -4.135297 2.765151-2.694333 H -4.950782 3.680954-1.429740 H -0.741635 4.424652-2.104949 H -1.546839 3.229896-3.114993 C -1.946183 0.763679 4.781084 H -0.261799 1.804050 3.910134 H 0.172452 0.278762 4.677000 H -2.843655 2.431785 3.734496 H -4.019631 1.304729 4.404342 C -4.358392-3.835863-0.865858 H -5.592635-2.106386-1.263021 H -4.856103-2.790951-2.708225 H -4.912666-3.108889 1.094944 H -3.748049-4.429107 1.136754 H -3.150574 5.038564-2.555592 H -2.834548 4.828828-0.835505 H -2.216265-0.270707 5.041931 H -1.875238 1.315583 5.727467 H -3.502796-4.348679-1.330408 H -5.206467-4.531020-0.918505 C 4.877243 0.412059 0.185618 C 5.469693-0.412906-0.779312 C 5.285067 0.307014 1.523001 C 6.434720-1.348723-0.404633 H 5.170910-0.318901-1.818901 C 6.262738-0.617302 1.889269 H 4.821627 0.942735 2.272453 C 6.837000-1.453100 0.928166 H 6.881879-1.987852-1.161122 H 6.568010-0.691487 2.929538 H 7.593783-2.177416 1.215814 C 4.289056 2.798676-0.048995 H 4.862447 3.137000-0.921609 H 3.393633 3.415797 0.030319 H 4.902820 2.914064 0.846077 18 C 1.951630-0.464325-1.534954 O 1.570021-0.896887-2.639874 C 2.426709-1.414653-0.463896 S36

C 2.714642-1.075090 0.871329 C 2.518275-2.765432-0.842121 C 3.095193-2.055444 1.787405 H 2.630030-0.047164 1.203517 C 2.895418-3.744052 0.076441 H 2.282733-3.021396-1.869239 C 3.188696-3.394249 1.395988 H 2.962312-4.781896-0.240371 Ni 0.533752 0.684662-0.522156 H 3.319130-1.770247 2.812282 H 3.485338-4.154899 2.113488 P -1.467682 0.096724 0.064819 C -2.185327-1.158099-1.149565 C -2.701864 1.540103 0.043016 C -1.676738-0.719878 1.753660 C -3.636304-1.615224-0.900253 C -2.002609-0.690620-2.610582 H -1.523837-2.026180-1.017974 C -1.982198 2.890273 0.261611 C -3.930121 1.436786 0.973214 H -3.069052 1.539181-0.994825 C -1.090263-2.149036 1.779778 C -1.009674 0.144964 2.846713 H -2.751201-0.788012 1.973518 C -4.055350-2.715508-1.892200 H -3.764458-1.974753 0.128322 H -4.314244-0.759375-1.023050 C -2.442600-1.779073-3.605428 H -0.952069-0.437894-2.786339 H -2.597810 0.218387-2.788178 C -2.935271 4.081771 0.071400 H -1.560182 2.921221 1.276803 H -1.130799 2.966717-0.426393 C -4.886068 2.627128 0.772510 H -4.471418 0.499428 0.807048 H -3.598541 1.424677 2.020559 C -1.207890-2.784393 3.176370 H -1.601526-2.788373 1.051254 H -0.033832-2.114563 1.482663 C -1.129514-0.492047 4.240947 H 0.051516 0.271440 2.590719 H -1.445097 1.151514 2.862670 C -3.879148-2.254846-3.346110 H -3.442103-3.611868-1.717367 S37

H -5.097120-3.007677-1.705214 H -2.344001-1.401992-4.631444 H -1.754773-2.632649-3.521335 C -4.171345 3.970335 0.976071 H -3.258316 4.119118-0.979839 H -2.402081 5.021287 0.266942 H -5.303129 2.587556-0.244818 H -5.736494 2.538758 1.461186 C -0.552775-1.914405 4.257751 H -2.271195-2.927263 3.421674 H -0.753378-3.783314 3.163452 H -2.188752-0.525406 4.537286 H -0.618617 0.137961 4.980884 H -4.144687-3.065487-4.037001 H -4.578353-1.429491-3.549106 H -3.859001 4.056722 2.027550 H -4.861354 4.802296 0.785577 H 0.530472-1.868064 4.073741 H -0.685812-2.369992 5.247580 N 2.265333 0.979853-1.411401 C 3.456658 1.433755-0.717633 C 3.359121 2.475416 0.210294 C 4.708795 0.892029-1.027486 C 4.506862 2.960058 0.839494 H 2.378918 2.885844 0.436550 C 5.852618 1.374170-0.389839 H 4.781261 0.087992-1.754006 C 5.755515 2.407907 0.544293 H 4.423745 3.766375 1.563322 H 6.820881 0.940817-0.625216 H 6.647940 2.781680 1.038664 C 2.093435 1.714921-2.691640 H 2.031631 2.782318-2.469268 H 2.945152 1.528132-3.358414 H 1.183810 1.373801-3.180455 TS19 C 1.514299-0.743365-1.325074 O 1.117972-1.290774-2.351579 C 2.419518-1.452044-0.355762 C 2.702229-0.966632 0.928497 C 2.963452-2.685015-0.751761 C 3.522359-1.691059 1.794467 H 2.282022-0.017085 1.242358 S38

C 3.783591-3.407477 0.112603 H 2.727254-3.057650-1.743396 C 4.065977-2.912236 1.388801 H 4.201977-4.358591-0.207183 Ni 0.450988 0.698573-0.700519 H 3.740781-1.299006 2.784442 H 4.705278-3.475366 2.063952 P -1.512502 0.030235 0.081258 C -2.299175-1.215402-1.087893 C -2.717361 1.491352 0.138345 C -1.586575-0.783590 1.777621 C -3.712518-1.710692-0.722470 C -2.254262-0.709933-2.547000 H -1.606267-2.067078-1.035361 C -1.952031 2.826650 0.290595 C -3.875864 1.416814 1.155918 H -3.161418 1.492497-0.868497 C -0.979475-2.204801 1.758010 C -0.865576 0.091136 2.827937 H -2.643393-0.870784 2.066491 C -4.191105-2.797966-1.701759 H -3.740703-2.097172 0.303765 H -4.417083-0.868239-0.761800 C -2.749085-1.789874-3.524579 H -1.228751-0.425827-2.801873 H -2.886091 0.184880-2.652612 C -2.890956 4.037528 0.165552 H -1.449717 2.853951 1.268317 H -1.157976 2.889887-0.466245 C -4.816285 2.628212 1.017983 H -4.446410 0.490390 1.029490 H -3.471907 1.398874 2.177071 C -0.996130-2.844754 3.157297 H -1.528668-2.847567 1.060861 H 0.054791-2.155735 1.393504 C -0.881794-0.554567 4.223522 H 0.174559 0.239221 2.508021 H -1.318817 1.088509 2.877234 C -4.147639-2.304618-3.155102 H -3.547637-3.684063-1.598837 H -5.207164-3.116563-1.434640 H -2.747110-1.390025-4.546587 H -2.035854-2.626222-3.515778 C -4.057782 3.955850 1.160498 S39

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