S1

Supporting Information

Computational Study on the 1,3-Diyne Synthesis from Gold(I)-Catalyzed

Alkynylation of Terminal Alkynes with Alkynyl Hypervalent Iodine Reagents

under the Aid of Silver Complex and 1,10-phenanthroline

Yanhong Liu, Yiying Yang, Rongxiu Zhu,* Chengbu Liu, and Dongju Zhang*

Key Lab of Colloid and Interface Chemistry, Ministry of Education, Institute of Theoretical

Chemistry, School of chemistry and chemical engineering, Shandong University, Jinan

250100, P. R. China

Electronic Supplementary Material (ESI) for Catalysis Science & Technology.This journal is © The Royal Society of Chemistry 2019

S2

Table of Contents

I. Calculated Gibbs free energy profile for formation of acetylene silver intermediate……S3

II. Anti- vs. syn-fashion nucleophilic addition modes in π-activation mechanism…………S4

III. Other possible pathways in π-activation mechanism…………………………………...S7

IV. References…………………………………………………………..……….………….S10

V. Thermodynamic data…………………………………………………………………..S11

VI. Cartesian coordinates of the structures………………………………………………….S14

S3

I. Calculated Gibbs free energy profile for formation of acetylene silver intermediate

0.0

17

2.8

TS8

22.2 8

19.1

R1

AgPhen

Ar

HOTs

PhenAgOTs

H

Ar Ag

OTs

Phen

H

ArAgPhen

OTs

deprotonation2.812

3.1752.234

2.022

2.1611.430

1.172

22.2

Ar = (p-F)C6H4

Gsolkcal mol-1

Fig. S1. Calculated Gibbs free energy profile for formation of acetylene silver intermediate 8

from the reaction of terminal alkyne (R1) with PhenAgOTs. The key bond distances are

given in Å.

S4

II. Anti- vs. syn-fashion nucleophilic addition modes in π-activation mechanism

The discussion on anti- vs. syn-fashion mechanisms shown in Fig. 3.

According to the activation strain model,1–3 each of two transition states was divided into

three fragments, A, B, and C, as shown in Table S1. The calculated interaction energies (Eint)

show that the electronic interaction in TS11' (syn-fashion) is much stronger than that in TS11

(anti-fashion mechanism). This is supported by the stronger dipole interaction in TS11' in

comparison with TS11, as indicated by the calculated NBO charges at the Cβ and Cγ atoms

(0.147 and -1.180 e in TS11' vs 0.214 and -0.462 e in TS11, Fig. S2a). On the other hand,

however, the distortion energy ΔEdist in TS11' (28.8 kcal mol-1) is much larger than that in

TS11 (14.6 kcal mol-1), making TS11' relatively less stable than TS11. Further, it is noted

that fragment B (substrate R2) is mainly responsible for the much larger distortion energy,

27.6 kcal mol-1 in TS11' vs. 12.8 kcal mol-1 in TS11. This is attributed to the larger change of

Cβ–Cα–I angle from 169.0° (Fig. S2b) in R2 to 109.5° in TS11' than to 126.3° in TS11 (Fig.

S2a).

S5

Table S1. Distortion-Interaction Analysis for TS11 and TS11' Involved in Pathway IIIa

ICF3

O

CF3

PhB

CF3O

F3C

I

Ph

AgPhen

Ar

AuLTS11

AuLC

AgPhenArA

transition states ΔE⧧b ΔEdist−Ac ΔEdist−B

c ΔEdist−Cc ΔEdist

d ΔEinte

TS11 -27.4 1.3 12.8 0.5 14.6 -42.0

TS11' -23.3 0.4 27.6 0.8 28.8 -52.1

aAll energies are given in kcal mol-1, bthe activation energy ΔE⧧, cthe distortion energy of the

fragment A, B, or C, dthe total distortion energy, ΔEdist (ΔEdist−A + ΔEdist−B + ΔEdist−C), and

ethe interaction energy ΔEint (ΔE⧧ − ΔEdist).

In addition, from an orbital interaction point of view, Fig. S2c shows the difference

between anti- and syn-fashion nucleophilic attack in TS11 and TS11'. In TS11, gold(I)

interacts with the nascent π-bond, facilitating the Cγ atom attacking to Cβ atom at side

opposite to gold catalyst. On the contrary, Cγ atom attacking to Cβ atom is blocked due to the

interaction between π-bond of alkyne and gold(I) center in TS11', going against the attack at

side to gold catalyst. Thus we can understand the higher stability of TS11, i.e., the anti-

fashion nucleophilic addition is favorable to generate cross-coupling product P1.

S6

CF3O

F3C

I

CαCβ

Ph

CγCδ

AgPhen

Ar

AuL

TS11

-0.462

0.214

ICF3

O

CF3

CαCβ

Ph

CγCδ

AgPhenAr AuL

TS11'

-1.180

0.147 -0.705

-0.214

-0.158

-0.731

109.5°126.3°

ICF3

O

CF3

CαCβPh

169.0°

R2

(a)

(b)CF3

O

F3C

I

Ph

AgPhen

Ar

AuL

Ph

AgPhenAr

AuL

TS11 TS11'

(c)

ICF3

O

CF3

+

CF3

OCF3

I

CαCβ

LAu

Ph

-0.154AgPhenAr

Cδ

F3C OF3C

I

CαCβ

Ph

AuL

-0.073AgPhenAr

Cδ

-0.167-0.367

-0.463Cγ

-0.313-0.234

-0.476Cγ

TS13

TS14

CF3O

F3C

I

CαCβ

Ph

CγCδ

AuL

Ar

AgPhen

TS15

-0.454

0.101

ICF3

O

CF3

CαCβ

Ph

CγCδ

AuLAr AgPhen

TS15'

-0.407

0.063 -0.713

0.042

-0.016

-0.721

CαCβ

LAu

Ph

AgPhen

Ar

ICF3

O

CF3

Cδ

Cγ

TS13'

-0.204-0.367

-0.137

F3C OF3C

I

CαCβ

Ph AuL

Cγ Cδ Ar

PhenAg

TS14'

-0.016-0.487

-0.455-0.133

-0.469

Fig. S2. (a) NBO charges (in e) on several vital transition states and key bond angles (Cβ–Cα–I) on TS11 and TS11', (b) key bond angle (Cβ–Cα–

I) on substrate R2, and (c)schematic orbital interaction in TS11 and TS11'.

S7

III. Other possible pathways in π-activation mechanism

Fig. S3 describes the generation of P1 according to pathway III via anti-fashion

nucleophilic addition (black line) or syn-fashion nucleophilic addition (red line) of acetylene

gold 14 to silver-activated alkynyl hypervalent iodine (6). The initial nucleophilic addition

steps via TS15 (anti-fashion) and TS15' (syn-fashion), which require energy barriers of 34.4

and 37.7 kcal mol-1, respectively. This results imply that pathway III via the reaction of

acetylene gold (14) with silver(I)-activated alkynyl hypervalent iodine (6) is unfavorable. It is

found that the Au–Cα bond distances in TS11 (2.094 Å) and in TS11' (2.049 Å) (Fig. 3) are

calculated to be shorter than Ag–Cα in TS15 (2.164 Å) and in TS15' (2.131 Å) (Fig. S3). This

observation is also supported by the NBO charges for much stronger electrostatic interaction

between Cβ and Cγ atoms in TS11 and TS11' than that in TS15 and TS15' (0.214 and -0.462

e vs 0.101 and -0.454 e for TS11 vs TS15, 0.147 and -1.180 e vs. 0.063 and -0.407 e for

TS11' vs. TS15') (Fig. S2a). Therefore, the details of this pathway will be not discussed

below.

S8

0.0

14

21

22

23

24P1

TS15

TS15'

TS16

TS17

16.0

34.4

37.7

11.4

30.2 29.7

25.924.4

-24.4

-43.8

LAuNT2

AuL

Ar

2.200

CF3O

CF3

I

Ph

AuL

Ar

AgPhen

I

CF3O

CF3

Ph

AuL

Ar AgPhen

I

CF3O

CF3

Ph

AuL

Ar

AgPhen

I

CF3

O

CF3

Ph

AuL

Ar

AgPhen

I

CF3O

CF3

Ph

AuL

Ar

AgPhen

I

CF3O

CF3

Ph

LAuAr

AgPhen

6

6+Au-[O]R2

34.437.7

anti-nucleophilic addition α-elimination 1,2-Ph migration

2.164

2.178

1.285

2.163

2.0801.292

2.258

2.131

2.194

2.132

2.1742.317

3.285

2.998

2.070

2.542

2.920

2.553

2.118

2.094

2.188

I

CF3O

CF3

Ph

LAuAr

AgPhen

2.188

1.644 1.761

2.099

I

CF3O

CF3

Ar Ph

LAu AgPhen

2.024

2.022

L = Me3P

[O] =I

CF3O

CF3

Ar = (p-F)C6H4

6

ayn-nucleophilic addition

αβγ

δδ

γ

αβ

β α

δγ

γ

γ

δ

δ

α

α

β

β

β

α

γ

δαβ

γδ

Gsolkcal mol-1

Fig. S3. Anti- vs. syn-fashion mechanisms for formation of the unsymmetrical diyne (P1) according to pathway III shown in Scheme 3 via the

reaction of acetylene gold intermediate 14 with the silver(I)-activated alkynyl hypervalent iodine (6). The key bond distances are given in Å.

S9

Let us turn our attentions to the pathways IV (nucleophilic addition of gold acetylide on Cα

atom by AgI-activated alkyne) and V (nucleophilic addition of gold acetylide on Cα atom by

IIII-activated alkyne), the relative energies of transition states TS18 and TS18' (pathway IV,

Fig. S4), and TS19and TS19' (pathway V, Fig. S5) are calculated to be more than 35.0 kcal

mol-1. These results suggest that pathways IV and V are unfavorable and should be ruled out.

0.0

LAuNTf2

14

TS18

16.0

38.9

CF3

OCF3

IPhenAg

Ph

δ

γ

2.018

AuLAr

TS18'

PhenAg

Ph

δ

γ

2.024 AuL

Ar

ICF3

O

CF3

38.9

anti-nucleophilic additionsyn-nucleophilic addition

6

6

47.8

47.8

AuL

Ar

2.2291.283 2.162

2.233

2.170

2.2081.283

2.186

2.1662.175

β

β

α

α

L = Me3P

Ar = (p-F)C6H4

Gsolkcal mol-1

Fig. S4. Calculated Gibbs free energies for stationary points of the nucleophilic addition of

acetylene gold intermediate 14 to the silver(I)-activated alkynyl hypervalent iodine (6) along

pathway IV shown in Scheme 3. The key bond distances are given in Å.

S10

0.0

LAuNTf2

14

TS19

16.0

39.5

δ γ

TS19'

δ γ

39.5

anti-nucleophilic additionsyn-nucleophilic addition

6

6

50.0

50.0

AuL

Ar

β

β

α

α

L = Me3P

Ar = (p-F)C6H4F3C O

F3C

I

Ph

AgPhen

2.011 AuLAr

2.3001.305

2.306

2.098

2.179

F3C O

F3C

I

Ph AgPhen

Ar

LAu

2.2571.305

2.674

2.079

2.182

2.010

Gsolkcal mol-1

Fig. S5. Calculated Gibbs free energy profiles for the nucleophilic addition step according to

pathway V in Scheme 3 via the reaction of acetylene gold intermediate 14 with the silver(I)-

activated alkynyl hypervalent iodine (6). The key bond distances are given in Å.

IV. References

1. W.-J. van Zeist and F. M. Bickelhaupt, Org. Biomol. Chem., 2010, 8, 3118–3127.

2. I. Fernández and F. M. Bickelhaupt, Chem. Soc. Rev., 2014, 43, 4953–4967.

3. L. P. Wolters and F. M. Bickelhaupt, WIREs Comput. Mol. Sci., 2015, 5, 324–343.

S11

V. Thermodynamic Data

Table S2. Calculated Zero-Point Correction (ZPE) Corrections, thermal corrections to

enthalpies (TCH), thermal corrections to Gibbs free energies (TCG), enthalpies (H), and

Gibbs free energies (G), electronic energies (E) in CH3CN and the Imaginary Frequencies (IF,

cm-1) of the transition states. All energies are given in Hartree.

S12

StructureZPE(1)

TCH(2)

TCG(3)

E(4)

H(5)=(2)+(4)

G(6)=(3)+(4)

IF

R1 0.101347 0.109548 0.069633 -407.4679612 -407.3584132 -407.39833

R2 0.220976 0.244193 0.16475 -1338.396561 -1338.152368 -1338.2318

NTf2− 0.053497 0.06886 0.010102 -1827.224727 -1827.155867 -1827.2146

Me3PAuNTf2

0.170267 0.195884 0.111713 -2423.605942 -2423.410058 -2423.4942

PhenAuNTf2 0.227695 0.256054 0.164937 -2533.885641 -2533.629587 -2533.7207

Me3P 0.113026 0.120665 0.083733 -461.0188265 -460.8981615 -460.93509

Phen 0.170808 0.180909 0.136138 -571.3235379 -571.1426289 -571.1874

AgOTs 0.13178 0.144805 0.08994 -1040.415083 -1040.270278 -1040.3251

OTs− 0.130578 0.141642 0.092897 -894.7565262 -894.6148842 -894.66363

PhenAgOTs 0.304537 0.32876 0.245332 -1611.780603 -1611.451843 -1611.5353

HNTf2 0.065474 0.081453 0.020581 -1827.640042 -1827.558589 -1827.6195

HOTs 0.14211 0.154029 0.103611 -895.1887483 -895.0347193 -895.08514

H-[O] 0.132269 0.148491 0.087848 -1031.42608 -1031.277589 -1031.3382

Ag-[O] 0.292445 0.321702 0.227563 -1747.992092 -1747.67039 -1747.7645

Au-[O] 0.236219 0.262193 0.177651 -1627.356734 -1627.094541 -1627.1791

1 0.21808 0.236369 0.168795 -1003.834945 -1003.598576 -1003.6662

2 0.337651 0.371289 0.266172 -1934.772217 -1934.400928 -1934.506

3 0.337319 0.370968 0.265356 -1934.764176 -1934.393208 -1934.4988

4 0.275205 0.296469 0.2208 -1124.48392 -1124.187451 -1124.2631

5 0.394584 0.431258 0.317196 -2055.414149 -2054.982891 -2055.097

6 0.394665 0.431121 0.318876 -2055.415364 -2054.984243 -2055.0965

TS1 0.336402 0.369543 0.266295 -1934.731521 -1934.361978 -1934.4652 -23.37

7 0.337523 0.370923 0.267745 -1934.742368 -1934.371445 -1934.4746

8 0.264077 0.285066 0.208639 -1124.026605 -1123.741539 -1123.818

9 0.60433 0.659276 0.50379 -3058.847739 -3058.188463 -3058.3439

10 0.748414 0.81543 0.631897 -3954.058009 -3953.242579 -3953.4261

TS2 0.746455 0.812648 0.632022 -3954.047473 -3953.234825 -3953.4155 -22.36

11 0.615215 0.665542 0.518044 -2922.62506 -2921.959518 -2922.107

12 0.576025 0.6227 0.48309 -2434.899692 -2434.276992 -2434.4166

TS3 0.574258 0.620732 0.481509 -2434.869763 -2434.249031 -2434.3883 -438.56

13 0.576586 0.623743 0.479843 -2434.97159 -2434.347847 -2434.4917

14 0.207532 0.225412 0.158145 -1003.405675 -1003.180263 -1003.2475

P1 0.194437 0.209093 0.150055 -714.5236752 -714.3145822 -714.37362

TS4 0.602182 0.657098 0.501776 -3058.823874 -3058.166776 -3058.3221 -435.31

TS5 0.613538 0.663659 0.516796 -2922.603358 -2921.939699 -2922.0866 -425.19

15 0.615831 0.666426 0.516751 -2922.690627 -2922.024201 -2922.1739

16 0.309218 0.334415 0.24931 -1310.794364 -1310.459949 -1310.5451

TS7 0.307848 0.332927 0.24781 -1310.769301 -1310.436374 -1310.5215 -171.51

17 0.406736 0.440286 0.332495 -2019.261596 -2018.82131 -2018.9291

TS8 0.402338 0.435234 0.329133 -2019.227317 -2018.792083 -2018.8982 -692.75

18 0.272417 0.307182 0.198819 -2831.078814 -2830.771632 -2830.88

S13

TS9 0.268091 0.302222 0.195599 -2831.053151 -2830.750929 -2830.8576 -800.73

TS10 0.427631 0.469381 0.346223 -2341.746586 -2341.277205 -2341.4004 -86.9

TS11 0.602059 0.656817 0.501012 -3058.80919 -3058.152373 -3058.3082 -54.17

19 0.60479 0.659363 0.503624 -3058.885938 -3058.226575 -3058.3823

TS12 0.601336 0.656837 0.493484 -3058.852585 -3058.195748 -3058.3591 -151.51

20 0.60353 0.659252 0.497491 -3058.898144 -3058.238892 -3058.4007

TS11' 0.601395 0.656427 0.497531 -3058.802656 -3058.146229 -3058.3051 -144.42

19' 0.60397 0.658717 0.502653 -3058.879384 -3058.220667 -3058.3767

TS12' 0.600146 0.65534 0.495647 -3058.81281 -3058.15747 -3058.3172 -176.21

TS13 0.601832 0.656658 0.501859 -3058.801991 -3058.145333 -3058.3001 -144.65

TS13' 0.600998 0.655981 0.498133 -3058.784113 -3058.128132 -3058.286 -127.15

TS14 0.601743 0.656616 0.498789 -3058.798317 -3058.141701 -3058.2995 -61.81

TS14' 0.601682 0.65643 0.500356 -3058.785931 -3058.129501 -3058.2856 -49.51

TS15 0.602224 0.65682 0.501681 -3058.816434 -3058.159614 -3058.3148 -290.12

21 0.604258 0.658545 0.505118 -3058.856577 -3058.198032 -3058.3515

TS16 0.602081 0.656552 0.502917 -3058.824325 -3058.167773 -3058.3214 -30.71

22 0.602313 0.657534 0.502021 -3058.824353 -3058.166819 -3058.3223

23 0.603035 0.657843 0.503116 -3058.831494 -3058.173651 -3058.3284

TS17 0.602145 0.656479 0.502236 -3058.832939 -3058.17646 -3058.3307 -200.6

24 0.603525 0.659013 0.501731 -3058.910167 -3058.251154 -3058.4084

TS15' 0.601644 0.656475 0.498631 -3058.807915 -3058.15144 -3058.3093 -278.8

TS18 0.602226 0.656881 0.501529 -3058.808742 -3058.151861 -3058.3072 -260.34

TS18' 0.601788 0.656288 0.502857 -3058.795811 -3058.139523 -3058.293 -255.31

TS19 0.602045 0.656738 0.500412 -3058.806586 -3058.149848 -3058.3062 -152.03

TS19' 0.602261 0.6566 0.503632 -3058.7931 -3058.1365 -3058.2895 -49.8

TS3' 0.57433 0.620785 0.482003 -2434.869955 -2434.24917 -2434.388 -439.52

13' 0.576617 0.623761 0.481444 -2434.972311 -2434.34855 -2434.4909

P2 0.186289 0.20176 0.140809 -813.7650436 -813.5632836 -813.62423

14' 0.215716 0.232757 0.167637 -904.1640828 -903.9313258 -903.99645

S14

VI. Cartesian Coordinates of the Structures

R1 C -1.19522500 0.62548800 0.00002400 C 0.19632400 0.62971500 0.00066000 C 0.91248900 1.84247700 0.00022300 C 0.19628500 3.05521700 -0.00086100 C -1.19526300 3.05939800 -0.00149000 C -1.86932200 1.84243100 -0.00103900 H -1.76091000 -0.29987100 0.00034800 H 0.74180300 -0.30805100 0.00149800 H 0.74173500 3.99300000 -0.00120000 H -1.76098100 3.98473600 -0.00232500 C 2.34151400 1.84250300 0.00087800 C 3.55169600 1.84247000 0.00142600 H 4.61694600 1.84163300 0.00158400 F -3.21662700 1.84241100 -0.00164700

R2 C -2.84555400 1.64656800 1.39434600 C -1.95251900 1.31911500 0.37476100 C -0.79420100 2.08375000 0.17127200 C -0.59110000 3.15864300 1.02371700 C -1.45462100 3.51374000 2.04810800 C -2.60146900 2.73778100 2.22952200 H -3.73707800 1.04344000 1.53578600 H -2.14877400 0.47139400 -0.26802200 H -1.23988500 4.36645500 2.68333000 H -3.29791100 2.99068800 3.02312200 C 0.25578200 1.80358800 -0.92470800 C 0.88978400 0.40139300 -0.68814300 C -0.41788900 1.87808600 -2.32587200 O 1.27018600 2.72618300 -0.90767100 I 1.20932400 4.25726500 0.62822100 C 0.82954300 5.57554400 2.21181900 C 0.81135000 6.44033000 3.07293700 C 0.76829600 7.44133600 4.09107900 C 1.40977200 7.22848800 5.32727200 C 0.08606900 8.65429100 3.87158700 C 1.36673300 8.20714000 6.31661400 H 1.93619100 6.29480700 5.49663800 C 0.04777900 9.62671000 4.86729200 H -0.40713200 8.81944500 2.91918600 C 0.68674000 9.40665400 6.09029800

S15

H 1.86440000 8.03433400 7.26623300 H -0.48087700 10.55844200 4.68925400 H 0.65522200 10.16767000 6.86444900 F 1.83735100 0.13175900 -1.59563400 F 1.46028300 0.37186800 0.53196000 F -0.01626400 -0.60463500 -0.73741400 F -1.00283300 3.08176400 -2.47844600 F -1.37594200 0.93530900 -2.50008900 F 0.47763900 1.72478500 -3.30945500

NTf2−

S -0.81916600 -0.06289500 1.36341800 S -0.92584200 0.38371200 -1.46725100 O -1.68289600 0.55316000 2.37852300 O -0.90677800 -1.51304600 1.14295200 O -1.00016800 1.57660700 -2.31793100 O -1.89385900 -0.70080000 -1.66981900 C 0.90110000 0.19549500 2.04222400 C 0.71665600 -0.37392100 -1.94796900 F 1.12978200 1.48344700 2.33358200 F 1.04639800 -0.52015400 3.17325600 F 1.83539600 -0.21351400 1.16942700 F 1.72078700 0.49794600 -1.76370600 F 0.98224200 -1.47820000 -1.23817800 F 0.69264000 -0.70990600 -3.25165400 N -0.72634800 0.88208300 0.05312300

Me3PAuNTf2

P 1.96742400 0.32681800 0.05722200 Au 0.16164300 -0.95036200 -0.48774700 C 2.30884800 0.35571000 1.86104700 H 1.43585300 0.74955700 2.38717300 H 2.48628600 -0.66391700 2.21146400 H 3.18137800 0.97739800 2.08394700 C 1.78672100 2.08880100 -0.42737100 H 0.90681500 2.50981900 0.06500900 H 2.67404100 2.66378500 -0.14522000 H 1.63657800 2.15401900 -1.50771800 C 3.53966900 -0.22195600 -0.71750200 H 4.36709600 0.43092800 -0.42309700 H 3.75723700 -1.24707600 -0.40799200 H 3.43304400 -0.20653700 -1.80486500 S -2.06486200 -3.18650800 0.17581200 S -2.42109800 -1.63539600 -2.32092400

S16

O -1.04896000 -3.12943100 1.22970900 O -3.48146800 -3.03788000 0.47597400 O -2.23918200 -0.19247300 -2.47537400 O -3.73402600 -2.26265900 -2.37893300 C -1.85986400 -4.87945300 -0.60044200 C -1.42003800 -2.38265800 -3.71811400 F -0.61020400 -5.02332100 -1.05111200 F -2.09629700 -5.79601300 0.33955800 F -2.71582100 -5.04296000 -1.60625500 F -0.18566800 -1.85921200 -3.73375700 F -1.32736200 -3.70616600 -3.58042100 F -2.02713800 -2.09890200 -4.87066000 N -1.51230500 -2.13118800 -1.00447800

PhenAuNTf2

Au -1.10125600 -0.66311900 0.00123000 S 1.87614300 -1.48850700 -0.89109100 S 1.29094200 1.39623500 -0.68302500 O 1.06796600 -2.69880600 -0.74846400 O 2.64315800 -1.22482800 -2.10009900 O 0.15886500 2.11819900 -1.26542300 O 2.64210500 1.55523300 -1.20304800 C 3.10694300 -1.58242100 0.51980500 C 1.35259200 1.99334800 1.09371100 F 2.45484300 -1.66081000 1.68357600 F 3.83904100 -2.68616100 0.35248700 F 3.90665400 -0.51864900 0.53166000 F 0.14178200 1.91514200 1.66032000 F 2.21458700 1.26775900 1.80717900 F 1.74673200 3.26910500 1.08936800 N 0.86515100 -0.20802200 -0.45965500 C -3.01182600 -2.72498600 0.88168200 C -4.15895500 -0.71462900 0.55623100 C -5.36177700 -2.68711500 1.32602400 H -2.06169600 -3.24372300 0.83534200 H -6.28603000 -3.16679900 1.63548100 C -4.17802100 3.32262300 -0.61250000 C -5.36904200 2.75788300 -0.20564600 C -5.40040000 1.40238000 0.19506900 C -4.17338300 0.68446400 0.15945400 H -4.12381400 4.35909600 -0.92853100 H -6.28781700 3.33791100 -0.19039100 C -5.37974500 -1.32517700 0.95979700 C -6.59316400 -0.55906000 0.98448400

S17

H -7.50540200 -1.05547200 1.30173100 C -6.60442400 0.75124500 0.61921200 H -7.52745300 1.32380300 0.63944400 C -4.17677600 -3.39084700 1.28290400 H -4.12436000 -4.43965600 1.55181600 C -3.01512700 2.52372200 -0.61431500 H -2.05258100 2.91743600 -0.93068200 N -2.99583500 -1.43173100 0.53439600 N -3.02114200 1.25498600 -0.23922100

Me3P P -3.35638400 -1.38903300 1.38578800 C -3.71805100 -2.84618100 0.27693400 H -4.26955400 -2.50597800 -0.60496900 H -2.77721600 -3.28481100 -0.06960100 H -4.30452900 -3.62346000 0.78068100 C -5.08322100 -1.04860400 2.00669400 H -5.68910100 -0.63549400 1.19438000 H -5.57689000 -1.94869500 2.39129300 H -5.04472800 -0.30061400 2.80458700 C -2.67685900 -2.29775000 2.86774000 H -3.33035300 -3.11359900 3.19789300 H -1.69359500 -2.71169800 2.62396400 H -2.54423800 -1.59644100 3.69733600

Phen C -4.66873700 -1.64008300 0.00509300 C -2.60258200 -0.63977100 -0.00487400 C -4.59222800 0.75282500 -0.01773500 H -5.24017400 -2.56779100 0.01409300 H -5.06408600 1.73224600 -0.02700400 C 1.59487700 -0.98899000 -0.00218900 C 1.04627500 0.27600600 -0.01436100 C -0.35883500 0.42382200 -0.01563700 C -1.14885200 -0.76268200 -0.00415900 H 2.66963800 -1.14103300 -0.00087000 H 1.67580100 1.16235800 -0.02299000 C -3.18222900 0.66268700 -0.01728800 C -2.34472500 1.82780700 -0.02875300 H -2.81823300 2.80616200 -0.03808700 C -0.98872400 1.71313300 -0.02791900 H -0.35748500 2.59800000 -0.03655400 C -5.34539700 -0.40213800 -0.00647000 H -6.43043000 -0.37152200 -0.00634900

S18

C 0.71996400 -2.09580400 0.00869800 H 1.12748400 -3.10630000 0.01829900 N -3.35216600 -1.76585500 0.00599600 N -0.59903500 -1.99876700 0.00781100

AgOTs Ag -0.64402500 7.19215000 -1.75442500 C 1.39944400 9.26518200 -6.69875900 C 1.22689100 8.87830300 -5.37126700 C 1.23240500 9.85082300 -4.37057300 C 1.41553800 11.19760600 -4.68641700 C 1.58412400 11.56768900 -6.01932700 C 1.57855600 10.61201000 -7.04503800 H 1.39942800 8.50815500 -7.47902000 H 1.11032400 7.83339900 -5.10619400 H 1.43612900 11.93693900 -3.89330500 H 1.72553200 12.61670100 -6.26661200 C 1.79641600 11.01822100 -8.48310100 H 2.86472600 11.02113500 -8.73350700 H 1.30280000 10.32793100 -9.17351700 H 1.41497400 12.02505000 -8.67693400 S 0.95203200 9.39604900 -2.65915700 O -0.56654600 9.37499100 -2.47037900 O 1.41939700 7.94929200 -2.53317800 O 1.65477400 10.36981600 -1.81853300

OTs−

C -0.70221200 0.53761200 -2.10887100 C 0.38270900 0.70348300 -1.24826900 C 0.85271600 1.98353500 -0.94363200 C 0.22806600 3.09151600 -1.51890400 C -0.85723800 2.92058200 -2.37997500 C -1.34122300 1.64265600 -2.68953200 H -1.05943700 -0.46574100 -2.33874700 H 0.89066500 -0.15118700 -0.81250700 H 0.61699600 4.07884300 -1.29054000 H -1.33618600 3.79291500 -2.82343600 C -2.49403700 1.45691100 -3.65079100 H -3.12746400 2.34963800 -3.69382800 H -2.14482400 1.25971900 -4.67401600 H -3.12775100 0.61057400 -3.36180000 S 2.22359400 2.20555700 0.23723300 O 2.85183700 3.48701500 -0.18452600 O 1.54833800 2.26089200 1.56150100

S19

O 3.06824500 0.99773600 0.03138000

PhenAgOTs C -4.31551700 -1.89125900 -0.14361800 C -2.42581300 -0.55438100 -0.17022700 C -4.61120600 0.47514700 -0.37872600 H -4.72315400 -2.89544800 -0.07024400 H -5.23625800 1.35670800 -0.49227300 C 1.76081100 -0.24850000 0.02311500 C 1.02995000 0.91285400 -0.12149300 C -0.38119800 0.84957000 -0.19145400 C -0.97867000 -0.43500300 -0.10539300 H 2.84387300 -0.22946500 0.08011800 H 1.52284900 1.87953300 -0.18265000 C -3.20792100 0.62328600 -0.31987400 C -2.56430200 1.90348900 -0.40416300 H -3.18573800 2.78708500 -0.51796100 C -1.20819400 2.01207800 -0.34231100 H -0.72906400 2.98502200 -0.40620900 C -5.16975400 -0.78345800 -0.29066000 H -6.24329700 -0.93203100 -0.33161900 C 1.07954800 -1.48141000 0.09788200 H 1.59813200 -2.43205000 0.20804400 N -2.99248100 -1.78540700 -0.08547300 N -0.24367500 -1.55873200 0.03539400 Ag -1.49149500 -3.60817900 0.19779200 C 1.50509700 -9.62655500 -0.08388900 C 1.14591900 -8.46658800 0.60159500 C 1.10801700 -7.25062100 -0.08045200 C 1.43406000 -7.18968700 -1.43616300 C 1.79134800 -8.35682400 -2.10858600 C 1.83308400 -9.59198600 -1.44591800 H 1.53413900 -10.57421000 0.44873700 H 0.90629200 -8.48995600 1.65915500 H 1.42031800 -6.23278300 -1.94669100 H 2.04639900 -8.30873400 -3.16478600 C 2.25520400 -10.84655500 -2.17417600 H 1.96565800 -10.81439400 -3.22916200 H 3.34445000 -10.97687700 -2.14069400 H 1.80797800 -11.73927300 -1.72660300 S 0.60741400 -5.76156600 0.79311600 O 1.31451200 -4.62851200 0.13032700 O -0.90061200 -5.67761900 0.50996000 O 0.90091100 -5.97541400 2.22011700

S20

HNTf2

H 3.25361900 5.29502800 0.32113500 S 4.60620400 5.16441200 2.19994200 S 4.00082300 7.45534500 0.22177900 O 4.88358200 3.81237000 1.74261600 O 5.60408300 6.08286300 2.71090200 O 3.23407800 7.37399300 -1.01267900 O 5.40091500 7.82263900 0.28116200 C 3.25399200 5.01668600 3.48938000 C 3.08060100 8.59279100 1.39364400 F 2.23467600 4.33205000 2.97057200 F 3.75148000 4.36855900 4.53659700 F 2.84258800 6.22712300 3.85588400 F 1.81484900 8.19870000 1.49579100 F 3.66347600 8.56496900 2.58750700 F 3.13609200 9.81939800 0.88551400 N 3.70773800 5.93840900 0.96819300

HOTs H 2.54183700 -3.18352700 -2.11073100 C 5.59203900 -4.04214100 1.93861900 C 4.49147300 -4.18021500 1.09679300 C 4.66349500 -4.80075000 -0.14173200 C 5.90789300 -5.28879400 -0.54250400 C 6.99694000 -5.13643500 0.31266100 C 6.85956400 -4.50933100 1.55958700 H 5.46407000 -3.56974400 2.90885200 H 3.50877800 -3.83350100 1.39708900 H 6.01198100 -5.79078800 -1.49804700 H 7.96833000 -5.51768200 0.00994100 C 8.05056800 -4.32485600 2.46822200 H 8.82258600 -5.07472500 2.27505500 H 8.50661400 -3.33849400 2.31746900 H 7.76412400 -4.39202500 3.52187200 S 3.26343200 -4.98469500 -1.22665200 O 3.40543100 -3.62802100 -2.15370800 O 3.48772400 -6.13321800 -2.09366800 O 2.02190700 -4.82771300 -0.46603200

H-[O] C 3.35360900 0.49028900 2.67718000 C 3.68422600 1.41289400 1.69163400 C 3.45497100 1.17005500 0.32443200

S21

C 2.91095700 -0.08243700 -0.03059400 C 2.56956000 -1.00555000 0.96807600 C 2.78121600 -0.72507700 2.31420000 H 3.54348000 0.72689800 3.71924400 H 4.12926200 2.35116900 1.99363000 H 2.14039000 -1.95788000 0.68015100 H 2.50682500 -1.45923900 3.06568100 C 3.87224600 2.26553800 -0.66719400 C 3.57495600 3.70933400 -0.13336800 C 5.38788800 2.12331000 -0.99789800 O 3.13824600 2.14381700 -1.85294800 I 2.56855800 -0.84347600 -1.99630300 F 3.64990100 4.58313100 -1.16316400 F 2.33850400 3.78324400 0.37259300 F 4.44101600 4.14510600 0.80491800 F 5.64306500 0.91421800 -1.51183600 F 6.16829600 2.29331200 0.08120700 F 5.74836800 3.04553900 -1.92267700 H 3.45648600 2.81277200 -2.47681000

Ag-[O] C 1.62360800 -0.31705700 -4.69592900 C 1.72321200 0.74006700 -3.79705400 C 1.29962700 0.63854200 -2.45852400 C 0.79837900 -0.60831900 -2.04528700 C 0.70061100 -1.67772100 -2.94560400 C 1.10300900 -1.53594200 -4.27022000 H 1.95550100 -0.18345500 -5.72141500 H 2.13809800 1.67561700 -4.14643300 H 0.30884400 -2.62786100 -2.59997100 H 1.01366400 -2.37527800 -4.95403200 C 1.42928100 1.86981600 -1.50395900 C 2.92900700 1.94646100 -1.05207600 C 1.07620300 3.19643000 -2.27626500 O 0.60418000 1.75853600 -0.44700700 I 0.16898600 -1.14129000 -0.06976800 F 3.16793800 3.05931200 -0.29620400 F 3.23857700 0.88671100 -0.28950000 F 3.81388900 1.98782600 -2.07189900 F -0.09716500 3.07788200 -2.91610200 F 2.00014500 3.60418600 -3.18954900 F 0.95154100 4.24052800 -1.41397100 C 2.38250700 5.91772400 1.14813700 C 1.22970400 5.61688600 3.12784800

S22

C 2.59546100 7.59586500 2.85095800 H 2.61309700 5.51974900 0.16452500 H 2.99491500 8.53331800 3.22843500 C -1.37230500 3.24921500 5.43794100 C -0.90643400 4.42994000 5.97864300 C -0.03138600 5.24500100 5.22722100 C 0.33199000 4.80005800 3.92733100 H -2.04520600 2.60004600 5.98746800 H -1.20282600 4.74299700 6.97603900 C 1.72421200 6.83566300 3.66400300 C 1.33297200 7.24690200 4.98165800 H 1.72390100 8.18282300 5.37081100 C 0.49022300 6.48385300 5.73100600 H 0.19698100 6.79997100 6.72801200 C 2.92685700 7.13956400 1.59148100 H 3.59285200 7.70034500 0.94447300 C -0.95692500 2.88960500 4.14298100 H -1.30360700 1.96645000 3.68788200 N 1.56523400 5.18660700 1.89261100 N -0.13520700 3.63507600 3.41138800 Ag 0.56457000 3.01515400 1.25497000

Au-[O] C -1.59016500 -4.97674600 -2.15369100 C -0.54375800 -4.14847000 -1.76325700 C -0.28922600 -3.83251900 -0.41526400 C -1.17510600 -4.36488500 0.54078700 C -2.23107900 -5.19957900 0.14917900 C -2.43877400 -5.51380900 -1.19005900 H -1.73686500 -5.19572700 -3.20706600 H 0.09898700 -3.73708900 -2.52896300 H -2.89636500 -5.60070000 0.90500100 H -3.26101500 -6.16611100 -1.46957900 C 0.90847800 -2.90055400 -0.06768700 C 2.13399600 -3.18547300 -1.01116500 C 0.43918500 -1.42408700 -0.29297200 O 1.31408600 -3.11652000 1.21512800 I -1.16381200 -4.00797600 2.64971800 F 3.25241000 -2.59143800 -0.54254000 F 2.38283700 -4.50306400 -1.08154400 F 1.98058200 -2.72764800 -2.28228900 F -0.47896400 -1.08480800 0.62704700 F -0.10387000 -1.21993500 -1.50987900 F 1.46898100 -0.54649400 -0.17336300

S23

P 3.82010700 -0.76020300 3.79575200 Au 2.51523900 -1.94803000 2.37733400 C 2.92740600 0.55917000 4.71374200 H 2.47411900 1.24991700 3.99856500 H 2.12726000 0.10840400 5.30602100 H 3.60492900 1.10943400 5.37416100 C 5.20700200 0.11683900 2.96692500 H 4.80443600 0.80339200 2.21819500 H 5.80607700 0.67674700 3.69174200 H 5.84073800 -0.61201300 2.45578100 C 4.63214500 -1.76490200 5.10446600 H 5.25430600 -1.13906800 5.75183700 H 3.86746100 -2.26295100 5.70561600 H 5.25260000 -2.53281100 4.63590400

1 P 1.66185300 1.10255300 0.83459000 Au 1.30711600 1.22808400 -1.48130300 C 0.38600300 1.98190500 1.81697300 H 0.36307400 3.03596600 1.53019500 H -0.59595300 1.54530800 1.61962600 H 0.60841800 1.90260200 2.88541300 C 3.26762600 1.84061900 1.32540200 H 3.29482600 2.89189300 1.02875100 H 3.40562600 1.76722400 2.40830100 H 4.08277400 1.31565900 0.82154700 C 1.68582500 -0.61765200 1.47197300 H 1.87338100 -0.62028200 2.54996400 H 0.72522400 -1.09800000 1.27131300 H 2.47111900 -1.18543200 0.96719400 C -2.85472900 -0.89485000 -5.16426800 C -1.57944900 -0.56851800 -4.74120200 C -1.26103000 0.77500100 -4.40338700 C -2.25856000 1.78253900 -4.50579200 C -3.53405800 1.45681100 -4.92861000 C -3.81068200 0.12338600 -5.25041200 H -3.13002200 -1.90867800 -5.43144200 H -0.81264600 -1.33203400 -4.66703500 H -2.00828400 2.80711700 -4.25270200 H -4.31717200 2.20079100 -5.01952100 C 0.03626100 1.11067800 -4.01329300 C 1.18581900 1.40247900 -3.60134600 H 2.10360900 1.71592800 -4.08225000 F -5.03567700 -0.18980900 -5.65569900

S24

2 C -3.97990500 4.34290800 4.39066400 C -3.17566600 4.44841100 3.25746000 C -2.55010700 5.66130100 2.92213000 C -2.77670900 6.72814900 3.78727200 C -3.56732600 6.66083300 4.92373000 C -4.17873300 5.44210600 5.22407500 H -4.45075200 3.39277900 4.62033200 H -3.03158700 3.58333500 2.62486000 H -3.70520900 7.52856800 5.56005400 H -4.80444800 5.36231500 6.10707200 C -1.64341500 5.81017400 1.68511500 C -0.36687700 4.93519800 1.88479000 C -2.42478900 5.38924600 0.40179000 O -1.26044700 7.13993400 1.54477200 I -1.82356500 8.60833200 3.32640000 C -2.49471500 9.58176000 4.95648500 C -2.77842500 10.35890600 5.85433800 C -3.12864800 11.23469900 6.91923800 C -2.30137600 11.33032700 8.05739900 C -4.30303000 12.01148000 6.84045500 C -2.64857200 12.18879900 9.09525800 H -1.39876700 10.73086600 8.11379500 C -4.63921900 12.86560200 7.88554300 H -4.93645900 11.93474900 5.96289600 C -3.81480000 12.95525800 9.01118200 H -2.01143700 12.26145800 9.97086400 H -5.54379300 13.46218900 7.82440300 H -4.08175600 13.62341300 9.82420800 F 0.45910400 5.02117700 0.81887500 F 0.30497200 5.38101300 2.95888300 F -0.64842500 3.63682600 2.06843200 F -3.55953900 6.09650500 0.31467800 F -2.73327200 4.08029600 0.39033800 F -1.70174800 5.63403900 -0.71190000 P 1.45386400 8.82951600 -1.48123200 Au 0.06221600 7.90582900 0.06454700 C 3.22324200 8.72512800 -1.01230800 H 3.38854100 9.26465500 -0.07674800 H 3.50050300 7.67876900 -0.86362500 H 3.85079500 9.15859700 -1.79688800 C 1.12406200 10.60450800 -1.80181800 H 1.24804100 11.17513200 -0.87832100

S25

H 1.81425600 10.98841400 -2.55909900 H 0.09691500 10.72830700 -2.15317500 C 1.31907500 7.99657700 -3.10891600 H 2.00945800 8.44953400 -3.82681100 H 1.55544700 6.93559100 -2.99838300 H 0.29640900 8.08684300 -3.48296400

3 P -0.41365200 0.88046700 -4.85194500 Au -0.73361900 0.15532000 -2.64189900 C 1.34804200 1.18751600 -5.26781200 H 1.75703200 1.94664900 -4.59663600 H 1.92165500 0.26624500 -5.13996300 H 1.44299400 1.53115200 -6.30219100 C -1.28322700 2.45438400 -5.22215900 H -0.92530800 3.23818900 -4.55004400 H -1.10432300 2.75785900 -6.25797700 H -2.35690200 2.32688500 -5.06402900 C -1.00796000 -0.31255300 -6.11508500 H -0.83576500 0.07914400 -7.12206800 H -0.47793600 -1.26131400 -6.00160400 H -2.07661400 -0.49307400 -5.97627800 C -3.26926200 -5.24925000 -2.46412700 C -2.02126000 -5.76031400 -2.10715100 C -1.07779400 -4.94292400 -1.47151800 C -1.43719300 -3.61826900 -1.24527700 C -2.66516100 -3.07384300 -1.58699700 C -3.59345900 -3.91712000 -2.20599800 H -3.99217900 -5.89951500 -2.94567100 H -1.77715500 -6.79484200 -2.31219700 H -2.90154100 -2.03770300 -1.37880400 H -4.56885300 -3.52623700 -2.47788200 C 0.32603800 -5.39018000 -1.05396500 C 0.27501100 -6.70829700 -0.22610000 C 1.21940400 -5.54912000 -2.31870600 O 0.92674200 -4.45253000 -0.20842900 I 0.13778200 -2.51917100 -0.30859000 C -1.00675200 -0.42508000 -0.69613600 C -1.44095000 -0.11164700 0.43560900 C -1.90433000 0.23770700 1.71704200 C -3.21663700 -0.10832500 2.12367700 C -1.05674100 0.94403400 2.60642000 C -3.66226100 0.24530300 3.38941200 H -3.86221200 -0.64781400 1.43878600

S26

C -1.51738600 1.29246800 3.86853400 H -0.05439300 1.20985800 2.28746000 C -2.81569400 0.94360400 4.25946500 H -4.66643800 -0.01879600 3.70411300 H -0.87104500 1.83455500 4.55080000 H -3.17064900 1.21793600 5.24817700 F 1.46928300 -6.99695800 0.29188500 F -0.60637500 -6.57311500 0.77690900 F -0.11402100 -7.75276600 -0.98924000 F 1.30883100 -4.34763600 -2.93678700 F 0.69974800 -6.42239800 -3.19977800 F 2.45357100 -5.94681400 -2.00493100

4 C -0.12699900 -3.84741400 6.91661500 C 1.11218900 -3.82247800 7.54186900 C 2.28418600 -3.58916100 6.78914400 C 2.18977200 -3.38364000 5.39505500 C 0.95201000 -3.40745900 4.76703800 C -0.18696800 -3.63850300 5.53867600 H -1.04093900 -4.03018100 7.47033200 H 1.18554500 -3.99090100 8.61111200 H 3.09101300 -3.21517400 4.81503400 H 0.85262300 -3.25830300 3.69782800 C 3.55791900 -3.60680300 7.42490900 C 4.66511100 -3.66282500 7.96961800 H 5.54518600 -4.16957300 8.31482800 F -1.37856100 -3.65926400 4.93626200 C 2.54534500 1.05912000 7.80706600 C 4.54113700 1.64632500 8.83474700 C 2.89480500 3.36332900 8.35641800 H 1.93214200 0.26683100 7.38814400 H 2.57527400 4.40111000 8.38181000 C 8.28373000 0.50648500 10.39336400 C 7.92718600 1.83806400 10.44709600 C 6.67739600 2.25044000 9.93175600 C 5.83229700 1.25482900 9.37222300 H 9.23466400 0.15757500 10.78008800 H 8.59471000 2.57667600 10.88136200 C 4.15777700 3.01364800 8.88505700 C 5.04189600 3.98681900 9.45864600 H 4.72352100 5.02446600 9.48316100 C 6.25226100 3.62024600 9.96116500 H 6.91848900 4.35992100 10.39451200

S27

C 2.08420500 2.38630900 7.81619700 H 1.10976700 2.62184000 7.40329900 C 7.38287700 -0.40853600 9.82108700 H 7.63455600 -1.46361600 9.76434900 N 3.72887000 0.69894500 8.29685000 N 6.20128700 -0.05133700 9.32798300 Ag 4.58688500 -1.45301700 8.32810500

5 C -4.06748000 4.35225700 4.61745100 C -3.17881300 4.38146800 3.54387300 C -2.47613600 5.55426600 3.22283200 C -2.72264900 6.66326200 4.02384100 C -3.59946900 6.67363200 5.09689500 C -4.28020100 5.49087400 5.39365200 H -4.59574800 3.43220700 4.84509800 H -3.02602500 3.48981100 2.95076400 H -3.75058800 7.57264200 5.68498000 H -4.97189700 5.46881300 6.22959600 C -1.48719000 5.64923000 2.04393900 C -0.37034200 4.57355300 2.20945800 C -2.26710500 5.44794100 0.70868900 O -0.88407000 6.89144600 2.01209700 I -1.65876000 8.46752700 3.52186500 C -2.51894500 9.58439300 4.98278400 C -2.89922100 10.43195000 5.77460200 C -3.36618500 11.39608800 6.71310300 C -2.71816200 11.54757600 7.95592100 C -4.47832700 12.20520600 6.40335200 C -3.17930900 12.49125900 8.86832700 H -1.86248400 10.92318800 8.19106600 C -4.92970300 13.14582200 7.32377900 H -4.97478400 12.08603400 5.44594700 C -4.28292200 13.28983000 8.55461700 H -2.67924100 12.60526900 9.82491600 H -5.78639600 13.76733000 7.08311100 H -4.63924700 14.02477900 9.26992500 F 0.58460400 4.71516200 1.25864700 F 0.22489000 4.72093400 3.40136300 F -0.83246200 3.31432400 2.11509900 F -3.18401500 6.41930900 0.57884300 F -2.89085700 4.26253900 0.62797800 F -1.43356800 5.53155600 -0.36010700 C -0.06091100 7.40339200 -2.78458000

S28

C 2.00884500 8.30914500 -2.27225200 C 1.29974900 8.20079800 -4.58850400 H -0.96915100 6.93963400 -2.41176300 H 1.48164800 8.38294800 -5.64382600 C 4.89857300 9.32576200 0.62224600 C 5.17723500 9.58103800 -0.70454500 C 4.22579100 9.25317200 -1.69618100 C 3.00259400 8.66570100 -1.27262900 H 5.60821800 9.56234700 1.40717600 H 6.12123000 10.03021900 -0.99955900 C 2.28561900 8.56291000 -3.64257300 C 3.53108000 9.16298700 -4.02532600 H 3.71585100 9.34588400 -5.07959400 C 4.46320700 9.49348900 -3.09055600 H 5.40607900 9.94479000 -3.38424700 C 0.12356400 7.61936000 -4.16239700 H -0.65068300 7.32730300 -4.86316400 C 3.66147900 8.74454400 0.94918800 H 3.41209300 8.52990400 1.98425100 N 0.84601600 7.73794900 -1.87345000 N 2.74478300 8.42697600 0.03945300 Ag 0.66766100 7.44210400 0.48988000

6 C -0.70699100 6.49006300 -2.16102200 C -0.58815500 5.27809300 -1.48095300 C -0.27964600 5.25947800 -0.11361700 C -0.07322000 6.48499300 0.50687900 C -0.19304700 7.70889100 -0.13445200 C -0.51636300 7.70110900 -1.49432300 H -0.95981300 6.48614900 -3.21633000 H -0.74824000 4.34360400 -2.00286500 H -0.05906200 8.64026900 0.40358400 H -0.62909500 8.64311200 -2.02173000 C -0.14005900 3.98483300 0.73557500 C -1.38031700 3.06158700 0.54786400 C 1.16871000 3.24133200 0.33718100 O -0.07922300 4.28203000 2.08605700 I 0.41171600 6.28472400 2.58009000 C 0.86547200 8.42731100 2.72345500 C 0.71538300 9.46408200 3.39517200 C 0.46375300 10.63633000 4.16631000 C 1.23736900 10.91941000 5.31227600 C -0.59005200 11.50184400 3.80297100

S29

C 0.95603400 12.04711200 6.07604300 H 2.04224000 10.24801100 5.59416500 C -0.86004800 12.62668700 4.57537400 H -1.18800800 11.27800400 2.92562700 C -0.08951900 12.90070100 5.70941300 H 1.54790000 12.26018100 6.96044900 H -1.67367300 13.28864700 4.29683200 H -0.30580500 13.77859400 6.31029400 F -1.35558800 2.04264600 1.40818200 F -2.50162500 3.76983900 0.75539300 F -1.43629700 2.54684100 -0.70313600 F 2.23240600 4.04253300 0.62733500 F 1.23155800 2.96484600 -0.97897100 F 1.32540100 2.10435200 1.01446600 C 4.57747500 11.86752200 1.56768400 C 5.39148000 10.06496300 0.35335200 C 6.63138100 12.15057500 0.36964200 H 3.79660300 12.25475200 2.21548200 H 7.48405700 12.74686600 0.05788900 C 4.96981500 6.07529300 -0.92372400 C 6.07512600 6.78501800 -1.34409300 C 6.24286200 8.12766000 -0.93384200 C 5.24818300 8.68911000 -0.08922300 H 4.80782900 5.04367500 -1.21540800 H 6.82119400 6.32714400 -1.98721300 C 6.52070000 10.81392000 -0.07475600 C 7.50158600 10.20871700 -0.92895100 H 8.35486700 10.80371400 -1.23984300 C 7.36857900 8.91831100 -1.34058000 H 8.11439200 8.46408800 -1.98584400 C 5.65915700 12.68180200 1.19195800 H 5.71485300 13.70374800 1.54978100 C 4.03374000 6.71518800 -0.09168600 H 3.15410900 6.18002500 0.24827000 N 4.44502900 10.60586500 1.16569100 N 4.16724100 7.97392600 0.31340300 Ag 2.71780500 9.18359200 1.75493600

TS1 C -4.87440600 4.31657400 3.43791700 C -3.57726800 4.30812700 2.92621100 C -2.80472500 5.48039600 2.95825500 C -3.37910800 6.60430600 3.50592000 C -4.66705300 6.65422300 4.02377200

S30

C -5.42199000 5.47844100 3.98451100 H -5.46196600 3.40488800 3.40774700 H -3.16772300 3.39960000 2.50553300 H -5.08822600 7.56237400 4.44730400 H -6.43244300 5.47876100 4.38077100 C -1.36028300 5.57668300 2.42173000 C -0.44635000 4.59928100 3.21914500 C -1.35136900 5.26549900 0.89541100 O -0.89467900 6.86649100 2.60989900 I -2.27781500 8.48688300 3.62192700 C -0.43972500 9.39313300 3.11745200 C -0.00538700 10.54485500 3.24269400 C 0.58498400 11.82888100 3.33530000 C 0.40274900 12.77029200 2.29654600 C 1.34413700 12.18364300 4.47393000 C 0.96922200 14.03550800 2.40126300 H -0.18566900 12.49666300 1.42679100 C 1.90560900 13.45236600 4.56407900 H 1.47596200 11.46106400 5.27274900 C 1.71957900 14.37762100 3.53133500 H 0.82467400 14.75878300 1.60511000 H 2.48505300 13.72483400 5.44037500 H 2.15751500 15.36798000 3.60873900 F 0.84067500 4.70477100 2.82771300 F -0.50335400 4.90189100 4.52442000 F -0.81050400 3.31596900 3.06036700 F -2.14557500 6.13836500 0.25837000 F -1.77848400 4.02137500 0.62422200 F -0.10968800 5.38700700 0.38062400 P 3.20140300 8.10190600 1.34340400 Au 1.05645800 7.70684400 2.07947000 C 3.25327300 8.99232000 -0.26017200 H 2.73494100 8.40377700 -1.02093400 H 2.74515900 9.95442600 -0.16053000 H 4.28819000 9.15986100 -0.57353100 C 4.18219500 6.57172500 1.09116100 H 3.68965800 5.94221000 0.34634500 H 5.19348800 6.81564500 0.75120400 H 4.23886000 6.01600800 2.03011800 C 4.18356900 9.12585400 2.50726600 H 5.18731800 9.30244300 2.10899200 H 3.68176000 10.08336200 2.66639000 H 4.26183000 8.61063000 3.46775900

S31

7 C -3.65424500 -4.45566700 1.36481600 C -2.69942300 -3.48732100 1.65665900 C -2.27363600 -2.54188500 0.70451800 C -2.88167800 -2.58435600 -0.56671400 C -3.84062500 -3.56271100 -0.85877500 C -4.22419800 -4.49986000 0.09663100 H -3.94764400 -5.16562500 2.13107900 H -2.27910900 -3.46799900 2.65230900 H -4.29675900 -3.58387700 -1.84152300 H -4.96973100 -5.24772900 -0.15418500 C -1.22386400 -1.48875900 1.14415000 C -1.95242100 -0.39785200 1.98882500 C -0.06728800 -2.15002400 1.97488800 O -0.63313000 -0.91215200 0.03277100 I -2.58069900 -1.23983400 -2.20469300 C 1.32663600 2.55744400 0.25366700 C 1.99990600 3.58597000 0.25909100 C 2.70413000 4.81360300 0.31502400 C 2.49974100 5.79941400 -0.67859800 C 3.61633700 5.06556600 1.36634600 C 3.19887000 6.99831600 -0.62167000 H 1.78901800 5.61038700 -1.47639900 C 4.30902700 6.26861900 1.41161500 H 3.76183800 4.31402300 2.13535900 C 4.10322000 7.23505400 0.42013500 H 3.03847200 7.75376100 -1.38411100 H 5.00694000 6.45993900 2.22035700 H 4.64426100 8.17528800 0.46218500 F -1.07206000 0.62228800 2.30160100 F -2.93360700 0.15972000 1.27841000 F -2.44266600 -0.84989400 3.14211500 F 0.44673600 -3.18989700 1.29199200 F -0.40258400 -2.56901400 3.20072600 F 0.95783700 -1.26287900 2.14994200 P 2.13328100 -0.18705300 -1.08786400 Au 0.44174200 0.81965400 0.16729600 C 1.57355200 -1.79763700 -1.71161100 H 1.29857400 -2.44248600 -0.87711000 H 0.69599500 -1.66469100 -2.34819400 H 2.39854000 -2.23497900 -2.28668200 C 3.54371200 -0.41559600 0.03822200 H 3.21152300 -0.98972100 0.90613500 H 4.33615300 -0.96202400 -0.48490500

S32

H 3.91251000 0.55835400 0.36579800 C 2.60082500 0.87222800 -2.49220800 H 3.37545200 0.36191600 -3.07548600 H 1.72700200 1.04400700 -3.12522500 H 2.97090100 1.82924100 -2.12192600

8 C 1.31605000 -6.62209700 4.04141500 C 2.08041900 -6.02055700 5.03809400 C 3.02744400 -5.01922300 4.73248000 C 3.17647700 -4.64355100 3.37996400 C 2.41636200 -5.23823000 2.37577600 C 1.49605300 -6.22087000 2.72251800 H 0.58727600 -7.39233900 4.27185400 H 1.95311700 -6.32096400 6.07298100 H 3.89952900 -3.87477400 3.12757500 H 2.52721100 -4.95215300 1.33492000 C 3.80872100 -4.40825400 5.75835300 C 4.47815900 -3.88452400 6.64469500 F 0.75480400 -6.80270300 1.74945800 C 5.22960300 -1.42972000 10.83766000 C 7.48665900 -1.71444900 10.41469700 C 6.79426200 -0.52232800 12.40994700 H 4.21060200 -1.60889400 10.50799900 H 7.03364200 0.01540800 13.32333100 C 10.51226900 -3.23782000 7.93111900 C 10.88868500 -2.56365300 9.07476200 C 9.89693100 -2.03769500 9.93326900 C 8.53987100 -2.23709400 9.56165400 H 11.24890500 -3.65365800 7.25189600 H 11.93750400 -2.43080300 9.32624600 C 7.84106900 -1.01694900 11.60140400 C 9.22453300 -0.83724400 11.93924000 H 9.46735600 -0.29969300 12.85140600 C 10.21138000 -1.32663100 11.13908100 H 11.25621500 -1.18660300 11.40178400 C 5.48419800 -0.72823800 12.02975800 H 4.65589200 -0.36232100 12.62656000 C 9.13795500 -3.38139600 7.65275100 H 8.80286900 -3.90630100 6.76140300 N 6.19241500 -1.90741500 10.05474200 N 8.18723400 -2.89894200 8.43836300 Ag 5.62174700 -3.03700700 8.10945400

S33

9 C -0.86390000 -6.29318900 0.65953000 C -0.19175500 -5.17632200 1.14515400 C -0.23270800 -3.92885100 0.49496700 C -1.02289600 -3.84497300 -0.66818300 C -1.70710600 -4.96485400 -1.15623700 C -1.62378300 -6.19082200 -0.50150200 H -0.79283400 -7.23499100 1.19404800 H 0.38033900 -5.27926000 2.05687600 H -2.30958300 -4.87652100 -2.05293100 H -2.15618800 -7.04955300 -0.89833000 C 0.54530200 -2.72308800 1.09703600 C -0.35420000 -2.10072700 2.22344800 C 1.88445300 -3.18659000 1.77762000 O 0.83123200 -1.85502900 0.07980300 I -1.38497500 -2.10543900 -1.87688300 C 2.98950200 1.54372100 -0.37013200 C 3.64374900 2.55971000 -0.52079900 C 4.42347400 3.74686500 -0.69180800 C 4.58127300 4.32506900 -1.96640900 C 5.04696300 4.35401000 0.41574700 C 5.34343600 5.47971700 -2.12530400 H 4.09950000 3.86374600 -2.82309500 C 5.80906500 5.50718700 0.24686300 H 4.92622800 3.91314900 1.40008900 C 5.95999700 6.07344200 -1.02133800 H 5.45741200 5.91721200 -3.11266400 H 6.28627000 5.96590100 1.10763200 H 6.55485900 6.97274200 -1.14860100 F 0.29756600 -1.16364900 2.94019600 F -1.44561500 -1.51288700 1.67562100 F -0.80328900 -3.02449300 3.08977100 F 2.58393700 -4.00100700 0.95486600 F 1.72634200 -3.82957500 2.94941300 F 2.68157600 -2.12134400 2.03112500 P 3.58109900 -1.29752100 -1.36584900 Au 1.93019000 -0.08237700 -0.07036000 C 2.93205000 -2.84496800 -2.09361700 H 2.53769900 -3.48594100 -1.30760800 H 2.12234700 -2.60431400 -2.78611000 H 3.73353800 -3.35899800 -2.63305600 C 5.03471900 -1.73613200 -0.34354700 H 4.71579000 -2.36059800 0.49220400 H 5.77208000 -2.27547900 -0.94559300

S34

H 5.48372200 -0.81990200 0.04766800 C 4.22748400 -0.33239600 -2.78194900 H 5.00107200 -0.90652200 -3.30031700 H 3.41206600 -0.11770300 -3.47728800 H 4.63728400 0.61210700 -2.42175500 C -1.16817900 4.83052400 3.56587600 C -0.62372500 4.02787100 2.57013100 C -0.51118200 2.63466500 2.75596900 C -0.95332700 2.06255600 3.96784000 C -1.49545000 2.86044500 4.96816900 C -1.59622900 4.23271800 4.74924800 H -1.26160400 5.90396400 3.44500300 H -0.27529600 4.47134600 1.64335200 H -0.85488100 0.99211300 4.11218800 H -1.83518400 2.44228700 5.90915200 C 0.06645600 1.80451800 1.75008400 C 0.59443100 1.04364500 0.93697900 F -2.12240400 5.00505700 5.71127600 C -4.41740900 -0.04803700 1.04844600 C -4.54882400 1.35687200 -0.78793300 C -6.58761900 0.67244400 0.33512500 H -3.77694200 -0.61498900 1.71722700 H -7.66980800 0.69255900 0.42779100 C -2.61231000 3.50679800 -3.84996500 C -3.98804500 3.57178000 -3.77041800 C -4.66484300 2.85911300 -2.75540500 C -3.88042300 2.09604300 -1.84720200 H -2.06257200 4.04320500 -4.61557200 H -4.56088700 4.16458600 -4.47792500 C -5.96670800 1.40779200 -0.69950600 C -6.71854700 2.18824000 -1.63953700 H -7.80023200 2.21022600 -1.54604400 C -6.09330400 2.88734100 -2.62542500 H -6.66605800 3.47860000 -3.33366000 C -5.81442000 -0.06055700 1.21116700 H -6.25953000 -0.63756400 2.01424400 C -1.92168300 2.72206700 -2.90899500 H -0.83771600 2.65039200 -2.94288200 N -3.80572400 0.63690700 0.08835900 N -2.52824700 2.03938000 -1.94450200 Ag -1.42680300 0.74954600 -0.18185200

10 C -6.12806600 -0.03573500 -2.42423400

S35

C -5.02959100 -0.39836200 -1.65241100 C -3.84765200 0.36944300 -1.58206500 C -3.85390700 1.57781900 -2.31344000 C -4.96167200 1.94537900 -3.09175200 C -6.09596200 1.14411200 -3.15840300 H -7.00387500 -0.67657400 -2.43789800 H -5.10817700 -1.31118200 -1.08320000 H -4.93319300 2.87708700 -3.64442400 H -6.94020000 1.45084600 -3.76795400 C -2.68221300 -0.13014800 -0.65995800 C -2.96580100 0.39903300 0.78693900 C -2.66494600 -1.70303000 -0.59784000 O -1.43900600 0.35018200 -1.05679500 I -2.32255700 3.06399000 -2.39063000 C 2.10990600 -1.49590200 -1.85073200 C 3.17489800 -2.03296000 -2.10151400 C 4.42579900 -2.67375900 -2.37019000 C 4.97527800 -2.67599800 -3.66718800 C 5.12630600 -3.31954900 -1.33183400 C 6.19242700 -3.30551300 -3.91571000 H 4.44006300 -2.18563900 -4.47483100 C 6.34196100 -3.94817100 -1.58942300 H 4.70330800 -3.32621400 -0.33253900 C 6.87884400 -3.94283900 -2.87930700 H 6.60444100 -3.30304200 -4.92036800 H 6.87037000 -4.44670900 -0.78243700 H 7.82566900 -4.43608000 -3.07675900 F -2.09823000 -0.10935500 1.67809700 F -2.83739400 1.74033800 0.79960700 F -4.20798500 0.10420500 1.20671800 F -2.66566100 -2.22272700 -1.85538900 F -3.69873200 -2.24335200 0.07003600 F -1.55712000 -2.17041700 0.00581800 P -0.10942700 -0.93579400 -3.78484600 Au 0.37548300 -0.68141600 -1.42049000 C 0.00065900 -2.70620800 -4.23901200 H 0.98106400 -3.09238300 -3.95427900 H -0.76869100 -3.26022600 -3.69554300 H -0.15417500 -2.83346300 -5.31448400 C 1.13498300 -0.04627300 -4.79373200 H 2.13374300 -0.36877500 -4.49512900 H 0.97893100 -0.24994800 -5.85719100 H 1.03864900 1.02788400 -4.61505700 C -1.72982000 -0.35813400 -4.39610900

S36

H -1.80783200 -0.58644000 -5.46374800 H -2.53314200 -0.85491500 -3.85304600 H -1.81327900 0.71901800 -4.24353200 C 0.31311400 -0.60806400 5.39703200 C 0.34063800 -0.31101100 4.03743800 C 1.00881900 -1.16759400 3.13825200 C 1.64364900 -2.32666800 3.62840300 C 1.61431200 -2.62831400 4.98582000 C 0.94939800 -1.76108700 5.84934000 H -0.19803600 0.03410400 6.10590900 H -0.14689300 0.57952500 3.65717900 H 2.15258100 -2.98967000 2.93641000 H 2.09047500 -3.51842900 5.38175000 C 1.02373500 -0.87380900 1.73383500 C 0.92634500 -0.65903900 0.52401200 H -0.57544300 1.83034600 -0.25494400 F 0.92387800 -2.04648800 7.16174200 C 5.21748700 1.04077900 -1.33457400 C 6.00007600 1.46634000 0.80341300 C 7.44253400 1.89687600 -1.09859500 H 4.39678400 0.67947200 -1.94722700 H 8.39043100 2.23047600 -1.51155900 C 5.34672400 1.44700800 4.96185200 C 6.56588100 1.88961600 4.49240300 C 6.81607700 1.90554400 3.10166000 C 5.77861900 1.45757700 2.24013300 H 5.12239000 1.42393100 6.02260300 H 7.33884600 2.22746400 5.17697600 C 7.25392300 1.91005500 0.30146700 C 8.27515500 2.35125400 1.20753200 H 9.22223500 2.68732700 0.79585200 C 8.06408600 2.35116800 2.55198200 H 8.83941500 2.68786900 3.23382600 C 6.42561500 1.45867800 -1.92105900 H 6.54183600 1.43030200 -2.99887000 C 4.38175800 1.01724900 4.03194300 H 3.41111800 0.66191800 4.36692100 N 5.00868100 1.04846800 -0.02335500 N 4.58961900 1.01985900 2.72084800 Ag 2.96662300 0.47246400 1.04083100 C -1.56581300 6.48287900 1.18491800 C -1.20987500 5.14746300 1.35159300 C 0.09163200 4.75358800 1.03029400 C 1.03276500 5.66793600 0.55418200

S37

C 0.65448700 6.99931500 0.39652700 C -0.64434300 7.42824400 0.70803100 H -2.57580700 6.79767300 1.43205700 H -1.92230100 4.42153900 1.72758400 H 2.04111200 5.34188400 0.32481400 H 1.38083700 7.71872400 0.02885500 C -1.03663100 8.87784300 0.56320400 H -2.07367900 8.97976000 0.23057400 H -0.95129900 9.40078500 1.52355300 H -0.39420200 9.39862300 -0.15169300 S 0.54376800 3.04397700 1.22249700 O 0.23763100 2.39927900 -0.23340700 O 2.00487400 2.95954900 1.36283500 O -0.32725800 2.42481400 2.22070800

TS2 C -6.39618300 -0.60541300 -1.96019500 C -5.19463300 -0.83802900 -1.30138600 C -4.14109600 0.10144100 -1.26057600 C -4.39318700 1.33861000 -1.89892500 C -5.60415700 1.56825500 -2.56947500 C -6.60467100 0.60495400 -2.61062700 H -7.16198600 -1.37413700 -1.95400200 H -5.09324000 -1.78688600 -0.80049800 H -5.76230600 2.52388400 -3.05484800 H -7.53309200 0.81003000 -3.13419400 C -2.85367200 -0.28481500 -0.46218700 C -2.99270200 0.20571600 1.01552400 C -2.65034700 -1.84469000 -0.45416900 O -1.65026400 0.23486000 -1.02388300 I -3.12080800 3.04100900 -1.95349600 C 2.16614400 -1.34061600 -1.94746700 C 3.22606000 -1.83747200 -2.27835800 C 4.46736700 -2.43565400 -2.66370400 C 5.09332000 -2.08045100 -3.87480600 C 5.07795100 -3.39453500 -1.83164400 C 6.30016300 -2.67134700 -4.24147000 H 4.62674400 -1.34282600 -4.52086900 C 6.28307600 -3.98189700 -2.20837700 H 4.59669600 -3.67147500 -0.89942000 C 6.89716900 -3.62329500 -3.41112200 H 6.77282700 -2.39312800 -5.17860400 H 6.74366400 -4.72313700 -1.56251600 H 7.83550400 -4.08574600 -3.70153600

S38

F -2.01812800 -0.28831200 1.79352600 F -2.92530700 1.54399000 1.05427900 F -4.17117000 -0.17488300 1.52999000 F -2.73588700 -2.32827100 -1.71486300 F -3.54188400 -2.48884000 0.31483800 F -1.44066400 -2.19347800 0.01026100 P -0.04627900 -0.39871600 -3.79090300 Au 0.44341300 -0.61096000 -1.42507900 C 0.44898300 -1.86703700 -4.76501800 H 1.49373000 -2.10715700 -4.56316100 H -0.16874000 -2.72053000 -4.47338500 H 0.30790600 -1.67061700 -5.83198900 C 0.90195000 1.03252400 -4.42419400 H 1.96947200 0.83752300 -4.29934600 H 0.67863200 1.20950500 -5.48033500 H 0.63711100 1.91418800 -3.83459400 C -1.79921900 -0.09790700 -4.20832700 H -1.91228700 -0.09114600 -5.29688900 H -2.42307600 -0.88276200 -3.77847200 H -2.11317700 0.86388600 -3.80028600 C 0.34427400 -0.42743000 5.31774400 C 0.42382000 -0.23043400 3.94219800 C 1.05783700 -1.19062400 3.12511200 C 1.60854100 -2.34640100 3.71077000 C 1.52894800 -2.54603200 5.08552700 C 0.89717100 -1.58209900 5.86682700 H -0.14429900 0.29219100 5.96573200 H 0.00498000 0.65776800 3.48048700 H 2.09302300 -3.08638100 3.08229500 H 1.94160700 -3.43109200 5.55684400 C 1.10319400 -0.98542700 1.70780300 C 1.00485700 -0.78498200 0.50000000 H -1.24355100 1.16445400 -0.69895300 F 0.82060800 -1.77156000 7.19488700 C 5.69792600 0.65215100 -0.91986600 C 6.17733600 1.17534900 1.28240100 C 7.95734700 1.22068300 -0.36640700 H 4.94389200 0.35387200 -1.64155400 H 8.99881800 1.38166100 -0.63069300 C 4.86873000 1.68005900 5.25288100 C 6.19991300 1.90065100 4.96842400 C 6.66806100 1.73739000 3.64540400 C 5.72614200 1.34838800 2.65407000 H 4.47663000 1.79626500 6.25731500

S39

H 6.89625400 2.19881700 5.74720800 C 7.54792900 1.39750900 0.97403800 C 8.46405500 1.78751900 2.00666700 H 9.50441100 1.95081200 1.74119800 C 8.04126800 1.95122200 3.28956700 H 8.73757400 2.24799800 4.06840400 C 7.03278200 0.84626900 -1.31865100 H 7.31399700 0.69597500 -2.35513700 C 4.01052600 1.29553500 4.20597200 H 2.95741900 1.10973000 4.39701100 N 5.28307800 0.80804600 0.33116700 N 4.42093600 1.13546200 2.95335300 Ag 2.99427200 0.60560200 1.07193300 C -1.32949700 6.36933400 0.76128600 C -1.00329700 5.02198100 0.90762000 C 0.13496200 4.52467400 0.27035200 C 0.94588900 5.35874600 -0.50137600 C 0.60473400 6.70307700 -0.63541900 C -0.53413800 7.23063800 -0.00841300 H -2.21343300 6.75961800 1.25858200 H -1.61303500 4.36248500 1.51537200 H 1.83744500 4.95947900 -0.97230000 H 1.23644200 7.35606100 -1.23207900 C -0.87500700 8.69598700 -0.13160200 H -1.94880300 8.86890400 -0.01805600 H -0.36650900 9.28175700 0.64404000 H -0.56380400 9.10015400 -1.09926800 S 0.53272500 2.78702300 0.43213000 O -0.16598100 2.10474500 -0.76088300 O 2.01099200 2.68204900 0.25478300 O -0.00434900 2.31935000 1.72254600

11 C -3.14155800 0.06370900 -0.63651900 C -4.20002500 0.40771200 -0.14498600 C -5.45078400 0.80894000 0.42092300 C -6.08816200 0.00940500 1.38952800 C -6.06271600 2.01093800 0.01531900 C -7.30602800 0.40588600 1.93632500 H -5.61865800 -0.91609100 1.70841300 C -7.28195900 2.39769200 0.56592300 H -5.57416600 2.63020500 -0.73014800 C -7.90683600 1.59859400 1.52650700 H -7.78821800 -0.21745500 2.68341400

S40

H -7.74570300 3.32551300 0.24484200 H -8.85724300 1.90371100 1.95361000 P -2.43292000 -2.37915500 -2.49556500 Au -1.42444700 -0.48314400 -1.39080600 C -4.25251200 -2.50086500 -2.37809600 H -4.54976100 -2.56822500 -1.32992400 H -4.70765800 -1.60341400 -2.80200800 H -4.60240400 -3.38371000 -2.92121900 C -1.75598400 -3.95109500 -1.84489700 H -1.99559100 -4.04309500 -0.78279800 H -2.18538200 -4.79844000 -2.38822900 H -0.67081600 -3.95141100 -1.96501000 C -2.01513300 -2.32052800 -4.27603800 H -2.35942600 -3.22962800 -4.77808700 H -2.49379500 -1.45176700 -4.73523000 H -0.93215700 -2.22440200 -4.37717700 C 1.43419800 5.61109000 -0.59937700 C 1.12203700 4.26890300 -0.77994600 C 0.04272600 3.68490900 -0.08402200 C -0.71720200 4.47861100 0.79983200 C -0.40927900 5.82145600 0.98478200 C 0.66304200 6.36585400 0.28175200 H 2.25689800 6.08034100 -1.12722400 H 1.70507300 3.65921000 -1.46210800 H -1.55103000 4.03353200 1.33236000 H -0.98279900 6.45015700 1.65666700 C -0.28970700 2.31323200 -0.29619500 C -0.58609800 1.14134500 -0.53619300 F 0.96316600 7.66120200 0.45920200 C 3.62704100 -3.60531600 -4.26669000 C 3.03202500 -2.52976600 -3.61450800 C 2.42391800 -2.74288600 -2.37373700 C 2.41716800 -4.00557700 -1.78015800 C 3.02274100 -5.06965100 -2.44965300 C 3.63395600 -4.89001100 -3.69799900 H 4.10113500 -3.44576100 -5.23136300 H 3.04846800 -1.53725800 -4.05214700 H 1.96439900 -4.14191000 -0.80411800 H 3.02752800 -6.05372000 -1.98908700 C 4.31300600 -6.03752800 -4.40425300 H 5.40059300 -5.98503500 -4.27394000 H 3.98135300 -7.00309100 -4.01401500 H 4.11639500 -6.01683700 -5.48046000 S 1.64938800 -1.36725200 -1.53994200

S41

O 0.32386200 -1.19296000 -2.36383800 O 1.31151400 -1.79543300 -0.15653700 O 2.51266700 -0.18361000 -1.67427600 C 4.28031400 0.66115900 1.09416200 C 3.38506000 0.68911900 3.23231500 C 5.78447300 0.88867200 2.94882500 H 4.08202600 0.57599000 0.02897700 H 6.78130400 0.99927900 3.36658100 C 0.00571800 0.45933500 5.73594500 C 1.24632800 0.61230900 6.31963300 C 2.39776400 0.69218400 5.50500100 C 2.21805900 0.61173000 4.09668800 H -0.89757400 0.39440400 6.33263400 H 1.35191300 0.67172800 7.39926200 C 4.67154800 0.83198100 3.81821700 C 4.80614800 0.91163100 5.24429100 H 5.80093700 1.02477000 5.66511000 C 3.71431700 0.84623300 6.05418900 H 3.82112600 0.90658800 7.13323300 C 5.59234300 0.79858700 1.58585400 H 6.42647500 0.83285900 0.89354400 C -0.07264500 0.38710900 4.33340600 H -1.03482900 0.26714600 3.84242500 N 3.21740700 0.61612500 1.88999300 N 0.98996000 0.45942500 3.54005000 Ag 0.97367600 0.45426400 1.10175900

12 C -2.10569700 -1.77310800 -0.60066600 C -2.93685900 -2.32669000 0.10031200 C -3.91129900 -2.96773000 0.92824300 C -4.12178000 -4.35808800 0.84492300 C -4.67662700 -2.21703400 1.84228200 C -5.07241500 -4.97658000 1.65285100 H -3.52964600 -4.94462400 0.14908000 C -5.62680900 -2.84335700 2.64486000 H -4.51536300 -1.14617300 1.91464700 C -5.82854600 -4.22267100 2.55356900 H -5.22335300 -6.04956400 1.58042600 H -6.21055800 -2.25350900 3.34524000 H -6.56958100 -4.70747400 3.18181200 P -2.16992300 -1.41227100 -3.59425100 Au -0.73977800 -0.86009400 -1.74456600 C -3.79292600 -0.58766800 -3.40932100

S42

H -4.22384600 -0.87546700 -2.44823900 H -3.65812000 0.49684000 -3.42686800 H -4.46244500 -0.88177300 -4.22306400 C -2.50495300 -3.20925000 -3.68056000 H -2.89805600 -3.53555700 -2.71599400 H -3.22881400 -3.42117700 -4.47301200 H -1.57629100 -3.74743300 -3.88642900 C -1.53452600 -0.93120200 -5.24233200 H -2.25553300 -1.21031700 -6.01643100 H -1.36330000 0.14664800 -5.27018200 H -0.58242000 -1.43175500 -5.42974200 C 2.12343100 1.74968800 3.96343400 C 1.69153100 1.46774300 2.67228600 C 1.28382400 0.16572500 2.31863200 C 1.31613100 -0.84977700 3.29610100 C 1.74803400 -0.57537000 4.58925900 C 2.14623600 0.72136000 4.90231700 H 2.43667400 2.74621200 4.25420500 H 1.65842200 2.25679000 1.92819200 H 0.99344600 -1.85142600 3.03279100 H 1.77664200 -1.34362200 5.35391200 C 0.81482900 -0.12580400 0.99969500 C 0.35351000 -0.41253000 -0.10301900 F 2.56549900 0.99009800 6.14885700 C 3.99940900 1.30283700 -6.30453200 C 3.18778000 0.63142200 -5.39557800 C 2.23175900 1.32916300 -4.62988500 C 2.10802500 2.72267900 -4.80483900 C 2.91426800 3.40106500 -5.71366600 C 3.84973600 2.67937300 -6.44965900 H 4.73813800 0.77945400 -6.90147800 H 3.28789400 -0.44209200 -5.27248600 H 1.36936400 3.26750400 -4.22582800 H 2.82654600 4.47169600 -5.86245400 C 1.38490400 0.63851700 -3.70580200 C 0.62436200 0.06238400 -2.93498300 F 4.63202300 3.33041600 -7.32613300 C 4.51758500 2.59494800 -1.31491100 C 5.67290700 0.59469400 -1.16269400 C 6.91027000 2.67813700 -1.29912800 H 3.55202200 3.09055400 -1.36118200 H 7.85134200 3.22001100 -1.32798400 C 5.62479000 -3.60740200 -0.86797800 C 6.84529800 -2.96506500 -0.89483600

S43

C 6.89249800 -1.55658400 -0.99609900 C 5.65680400 -0.85632200 -1.06536100 H 5.55342700 -4.68662200 -0.78866300 H 7.77336900 -3.52681900 -0.83813000 C 6.92428700 1.26904800 -1.19786500 C 8.14707100 0.52183000 -1.12962600 H 9.08725500 1.06452300 -1.15704600 C 8.13192200 -0.83510600 -1.03031600 H 9.05974900 -1.39674300 -0.97591900 C 5.70520800 3.34641600 -1.36019600 H 5.65914100 4.42695300 -1.43945400 C 4.45510500 -2.83014600 -0.94645100 H 3.47761500 -3.30471300 -0.92753500 N 4.49736600 1.27020000 -1.21656200 N 4.46630900 -1.50564200 -1.04411000 Ag 2.50754700 -0.06436000 -1.11767200

TS3 C 1.85324600 -1.92784000 -1.72407800 C 3.02082500 -2.13644900 -2.04196500 C 4.38198700 -2.36716000 -2.37501200 C 5.12979500 -1.38809400 -3.06436500 C 5.01061100 -3.58025400 -2.01938000 C 6.46374800 -1.62034200 -3.38471400 H 4.65269500 -0.45278700 -3.33982600 C 6.34513100 -3.80095600 -2.34541400 H 4.44241700 -4.33485900 -1.48488000 C 7.07626800 -2.82493500 -3.02813100 H 7.02902600 -0.85926900 -3.91437400 H 6.81807800 -4.73714600 -2.06440600 H 8.11736900 -3.00162900 -3.28022600 P -0.75416500 -2.78080100 -3.91003800 Au -0.14936700 -1.81734200 -1.72050400 C -1.41638900 -4.48538600 -3.73234900 H -0.66068500 -5.12290800 -3.26614800 H -2.29870500 -4.46574800 -3.08791500 H -1.68751600 -4.90305100 -4.70668800 C 0.66854700 -2.92493500 -5.05951200 H 1.49318200 -3.43049900 -4.55086700 H 0.39384100 -3.48068100 -5.96063600 H 1.00913000 -1.92514300 -5.34095300 C -2.04668400 -1.86272700 -4.83752500 H -2.31436400 -2.38536400 -5.76067300 H -2.93179300 -1.76020000 -4.20564000

S44

H -1.67884600 -0.86354100 -5.08495700 C 3.41110000 1.01575200 3.48055000 C 2.93032200 0.56919300 2.25413200 C 1.90237500 -0.39667300 2.18734700 C 1.37780800 -0.90981300 3.39339800 C 1.85824400 -0.47183000 4.62269800 C 2.86623200 0.48815900 4.64782600 H 4.20485800 1.75188100 3.54649300 H 3.35856200 0.95284700 1.33362500 H 0.59281000 -1.65761300 3.35370300 H 1.46693400 -0.86058500 5.55641300 C 1.41126000 -0.84641300 0.93062500 C 1.01820400 -1.23104600 -0.16598800 F 3.32851500 0.91775700 5.83478300 C -7.09269700 -1.81305700 -1.29683000 C -5.75900800 -1.49528500 -1.53612700 C -4.73833200 -1.99527200 -0.70202300 C -5.08968500 -2.82754300 0.38035600 C -6.42006200 -3.15412000 0.62283800 C -7.40230200 -2.64010400 -0.21965900 H -7.88916400 -1.44064000 -1.93165100 H -5.49875600 -0.85786300 -2.37536600 H -4.30989400 -3.21760900 1.02590400 H -6.70530800 -3.79670200 1.44841100 C -3.35703900 -1.68810800 -0.95625300 C -2.14474000 -1.57096300 -1.19579200 F -8.68677400 -2.94883400 0.01278600 C -5.40656400 2.05114400 0.58391900 C -3.49815400 3.32639400 0.89863100 C -5.66481500 4.27934800 1.42578800 H -5.82807200 1.10119200 0.26653300 H -6.27523100 5.10503400 1.78027600 C 0.69436600 3.65169600 0.72700900 C -0.02984100 4.73838000 1.16986500 C -1.43935600 4.65941600 1.23701900 C -2.05186600 3.44372300 0.83162200 H 1.77683600 3.67670000 0.67263700 H 0.46751700 5.65514000 1.47365100 C -4.26102200 4.43019200 1.36670200 C -3.60233900 5.64194800 1.76104500 H -4.20920000 6.47061600 2.11326400 C -2.24714100 5.75160600 1.69842500 H -1.75200800 6.66970500 2.00017200 C -6.24196700 3.08852900 1.03531900

S45

H -7.31566400 2.94079100 1.07068500 C 0.00391000 2.48681500 0.34513000 H 0.54196100 1.60662800 0.00590800 N -4.08408300 2.16377400 0.51686800 N -1.32101000 2.38794200 0.39089500 Ag -2.56490100 0.50052600 -0.24291000

13 C 1.28186300 1.74126200 1.41238300 C 0.77494800 2.66626400 0.79141000 C 0.17700300 3.76697100 0.11536900 C -0.00887600 3.74260600 -1.28363700 C -0.24082100 4.89948900 0.84644500 C -0.60167700 4.82649700 -1.92618000 H 0.31135600 2.87489200 -1.85161000 C -0.82990000 5.97651900 0.19098000 H -0.09854600 4.91969200 1.92201300 C -1.01272200 5.94393600 -1.19420800 H -0.74600900 4.79819500 -3.00220300 H -1.14845500 6.84335400 0.76178400 H -1.47485500 6.78577100 -1.70070700 P -1.32614700 -1.32655400 -0.30847700 Au 0.11738800 -0.40305800 -1.92102300 C -2.23782500 -0.04207000 0.63658300 H -1.52032800 0.61170700 1.13822900 H -2.83364600 0.56234100 -0.05206700 H -2.89825600 -0.50087900 1.37849500 C -0.51471100 -2.36306400 0.97340000 H 0.23154900 -1.76351000 1.50041000 H -1.25296300 -2.73664700 1.68939900 H -0.01436500 -3.21047500 0.49812500 C -2.63298700 -2.40274500 -1.02602200 H -3.29574200 -2.78402100 -0.24344300 H -3.22151500 -1.83166400 -1.74853000 H -2.17032800 -3.24463300 -1.54724100 C 4.13707100 -3.37221700 3.58524300 C 3.54220200 -2.35530400 2.84709000 C 2.98358400 -1.22994100 3.49065200 C 3.03883300 -1.15230300 4.89940200 C 3.63313600 -2.16580800 5.64230300 C 4.17333300 -3.26111200 4.97306800 H 4.57006000 -4.24429100 3.10777900 H 3.50435200 -2.42217000 1.76462800 H 2.61178800 -0.29083100 5.40149500

S46

H 3.68373500 -2.12160100 6.72456500 C 2.37536700 -0.18942700 2.73635200 C 1.85306600 0.71989500 2.10677200 F 4.74783800 -4.24167300 5.68737000 C 2.06102700 1.88797800 -8.00668200 C 1.80606200 1.17858100 -6.83906600 C 1.78178200 1.83398800 -5.58928800 C 2.02075800 3.22446200 -5.54182900 C 2.28069000 3.93924200 -6.70472700 C 2.29610800 3.25826300 -7.92016200 H 2.07944200 1.40247500 -8.97600800 H 1.61630100 0.11133000 -6.88256200 H 1.99940400 3.73505600 -4.58462000 H 2.46786500 5.00711700 -6.68784900 C 1.50173300 1.10607800 -4.39700300 C 1.23084600 0.47707100 -3.36633300 F 2.54552000 3.94533000 -9.04427800 C 4.76912900 1.65163600 0.04902100 C 6.07607300 0.05806300 -1.01362900 C 7.04849800 1.41125800 0.74910100 H 3.79566000 2.12450900 0.13582900 H 7.89326300 1.68674800 1.37410200 C 6.43435600 -2.97619000 -3.90978800 C 7.53995800 -2.66653700 -3.14481000 C 7.45091500 -1.65356600 -2.16336400 C 6.20273800 -0.99059500 -2.01189100 H 6.47002200 -3.74741400 -4.67135500 H 8.48092700 -3.19061400 -3.28640400 C 7.20302700 0.38856900 -0.21397700 C 8.44439500 -0.30648700 -0.39977800 H 9.28934700 -0.03145800 0.22438900 C 8.56415500 -1.28670800 -1.33642600 H 9.50645000 -1.80851600 -1.47422600 C 5.83071500 2.04418600 0.88400100 H 5.67741000 2.83044900 1.61468900 C 5.24100200 -2.26526800 -3.68622000 H 4.35195900 -2.48329300 -4.27195600 N 4.88613300 0.69579000 -0.86829500 N 5.12631200 -1.30858900 -2.77240300 Ag 3.17869200 0.09551300 -2.36208900

14 P 2.21567300 1.00059900 3.64763400 Au 0.31921300 0.82070100 2.27944900

S47

C 1.86031800 1.22821500 5.44101800 H 1.27015500 2.13747200 5.58009000 H 1.27039800 0.38206100 5.80212500 H 2.78433900 1.30195700 6.02309000 C 3.33462900 2.40667700 3.24143100 H 2.78171200 3.34545500 3.32722300 H 4.19974900 2.43180200 3.91142300 H 3.67809700 2.30791100 2.20865500 C 3.32634500 -0.46843800 3.60464400 H 4.19422200 -0.33144300 4.25750800 H 2.76808500 -1.35222100 3.92348200 H 3.66603500 -0.63349000 2.57910100 C -5.17969900 -0.97563300 -1.40642300 C -4.05843200 -0.84023100 -0.59251900 C -3.41854500 0.40710100 -0.43516700 C -3.94527100 1.51858600 -1.12585400 C -5.06611000 1.39292700 -1.94195600 C -5.66695800 0.14534600 -2.06960200 H -5.67759200 -1.93114600 -1.53297300 H -3.66343700 -1.70323200 -0.06679600 H -3.46264000 2.48379100 -1.01354000 H -5.47748800 2.24251500 -2.47660400 C -2.26998700 0.54012700 0.39978300 C -1.28350500 0.65217200 1.11699800 F -6.75562300 0.01855500 -2.86097700

P1 C 1.99952100 -3.15332500 -0.74547600 C 1.05132900 -3.62411700 -0.13603200 C -0.05202200 -4.17160600 0.57377200 C -1.11870400 -4.78127700 -0.11940100 C -0.09729400 -4.11329200 1.98252000 C -2.19650500 -5.31512300 0.58091600 H -1.08683900 -4.82776400 -1.20305500 C -1.18010500 -4.65048800 2.67244200 H 0.72165900 -3.64496600 2.51867200 C -2.23193800 -5.25221100 1.97647400 H -3.01206400 -5.78206400 0.03642300 H -1.20402000 -4.59974300 3.75710400 H -3.07490300 -5.67005400 2.51890000 C 6.23674500 -1.14711800 -4.84883200 C 5.15811800 -1.68010100 -4.15127800 C 5.10589100 -1.61270100 -2.74252100 C 6.16955000 -0.99338100 -2.05193600

S48

C 7.25076200 -0.45866800 -2.74416300 C 7.26691600 -0.54442700 -4.13310200 H 6.29110400 -1.19152300 -5.93106500 H 4.34438600 -2.15459500 -4.68919200 H 6.13658800 -0.93762200 -0.96912900 H 8.07539000 0.02007100 -2.22748700 C 4.00294000 -2.15900600 -2.03284300 C 3.05460500 -2.62958000 -1.42354100 F 8.31333500 -0.02759200 -4.80630400

TS4 C -2.54781100 -5.25962000 0.84328100 C -1.68440900 -4.26026200 1.28178200 C -1.54319300 -3.03501600 0.60459900 C -2.34984900 -2.84578800 -0.53294400 C -3.22690700 -3.84278200 -0.97459900 C -3.32217800 -5.05422100 -0.29414300 H -2.61241600 -6.19151200 1.39581800 H -1.10100800 -4.44067400 2.17395700 H -3.83763700 -3.67275300 -1.85392100 H -4.00134400 -5.82086200 -0.65386700 C -0.56005200 -1.95647000 1.14403700 C -1.30329600 -1.17584200 2.28115900 C 0.72409500 -2.60663800 1.77204900 O -0.16206700 -1.16225700 0.11324400 I -2.45067700 -1.09535500 -1.77955800 C 1.43430300 2.60217700 0.00962500 C 2.05224700 3.64517900 -0.18114900 C 2.75038200 4.86736000 -0.37330400 C 2.55950700 5.62860400 -1.54647200 C 3.64505500 5.34064400 0.61083300 C 3.24432300 6.82661800 -1.72449400 H 1.87368200 5.26874800 -2.30702700 C 4.32490200 6.53970700 0.42080300 H 3.79388400 4.76037900 1.51576300 C 4.12822900 7.28621300 -0.74423800 H 3.08990100 7.40445400 -2.63079800 H 5.01028400 6.89439700 1.18456800 H 4.66128200 8.22102100 -0.88764100 F -0.50913000 -0.25740800 2.87394000 F -2.36784400 -0.50720700 1.76674500 F -1.77664800 -1.97904000 3.24732700 F 1.28668900 -3.46897000 0.89944000 F 0.53152100 -3.26326300 2.93409800

S49

F 1.65065500 -1.65167100 2.03065800 P 2.63182000 -0.54071600 -1.23327600 Au 0.91524000 0.67905100 0.01182500 C 1.96958500 -1.97165200 -2.16544900 H 1.44081500 -2.62224300 -1.46805200 H 1.25585600 -1.61809600 -2.91334100 H 2.77681100 -2.51925200 -2.66077900 C 3.98397300 -1.20373400 -0.18450700 H 3.57027700 -1.91512200 0.53062900 H 4.73649700 -1.70126300 -0.80376000 H 4.45574100 -0.38593100 0.36639800 C 3.46932800 0.53351900 -2.46465700 H 4.28292300 -0.00261800 -2.96175500 H 2.74538900 0.86277600 -3.21442300 H 3.86924300 1.41801900 -1.96206700 C -2.81171300 5.48260700 3.42502000 C -2.13355600 4.78858300 2.43025900 C -1.60459200 3.50507500 2.68601500 C -1.77179900 2.93362000 3.96722000 C -2.44296400 3.62784900 4.96648400 C -2.95430300 4.89152100 4.67885800 H -3.22127700 6.47132000 3.25057600 H -1.99943600 5.23648100 1.45120200 H -1.37041300 1.94486600 4.16039500 H -2.57608400 3.20933300 5.95792400 C -0.88369200 2.78998000 1.68893200 C -0.17212700 2.17058100 0.88433400 F -3.60764100 5.56131000 5.63975800 C -5.19866700 1.29237900 1.42840900 C -5.43320800 2.45466700 -0.56168100 C -7.38828400 2.04543600 0.81631700 H -4.52653500 0.77630000 2.10723100 H -8.45488200 2.14212600 0.99832700 C -3.69871600 4.06736400 -4.04849500 C -5.05656200 4.21895400 -3.85816500 C -5.66470600 3.68831700 -2.69867800 C -4.83311100 3.00994100 -1.76496200 H -3.20125000 4.46329000 -4.92703600 H -5.66748300 4.74208100 -4.58839000 C -6.83255700 2.60128200 -0.35803500 C -7.63276400 3.29334500 -1.32678100 H -8.69867700 3.39064300 -1.14341700 C -7.07183300 3.81636900 -2.45063600 H -7.68076300 4.33980400 -3.18165400

S50

C -6.57296000 1.38694100 1.71289800 H -6.96826600 0.94639200 2.62152800 C -2.95740500 3.38036300 -3.07090400 H -1.88568200 3.24426000 -3.18985800 N -4.64780000 1.80913100 0.33571400 N -3.49881700 2.86834000 -1.97100600 Ag -2.31150100 1.67863900 -0.19777900

TS5 C -2.98754800 0.12128700 -0.29260100 C -4.05619500 0.49298600 0.17603200 C -5.28991500 0.94358500 0.72078400 C -5.80874700 0.36298800 1.89753500 C -6.01251400 1.97932200 0.09156500 C -7.01624600 0.80988700 2.42534400 H -5.25709400 -0.43525100 2.38411800 C -7.21940300 2.41693900 0.62852100 H -5.61603400 2.43086200 -0.81213100 C -7.72520200 1.83591600 1.79455300 H -7.40735900 0.35606600 3.33098300 H -7.76741000 3.21482800 0.13668000 H -8.66730300 2.18060000 2.20956600 P -2.66851100 -2.75199900 -2.48706200 Au -1.61127800 -0.92824700 -1.25794500 C -4.49626800 -2.79569400 -2.35028900 H -4.78084900 -2.89321600 -1.29966400 H -4.91440700 -1.86089900 -2.73205800 H -4.91012100 -3.63463700 -2.91723400 C -2.07567700 -4.39593000 -1.93112100 H -2.34147500 -4.54758800 -0.88191100 H -2.52054000 -5.19227200 -2.53538900 H -0.98820100 -4.42480900 -2.02616200 C -2.28376400 -2.66375900 -4.27714100 H -2.69192500 -3.53063400 -4.80535800 H -2.71020300 -1.75059400 -4.70026900 H -1.19849900 -2.63326100 -4.39694500 C 0.51408100 5.32613300 -0.13303700 C 0.13415300 4.02808300 -0.45162000 C -0.30712300 3.14242000 0.55604400 C -0.35516800 3.59216200 1.89340900 C 0.02670400 4.88823800 2.21619900 C 0.45558700 5.73604200 1.19685900 H 0.85393900 6.02076200 -0.89304800 H 0.17541500 3.68588800 -1.48002700

S51

H -0.69544000 2.91719300 2.67144100 H -0.00645900 5.25346200 3.23658100 C -0.72487500 1.82784500 0.20492000 C -1.16627700 0.73366700 -0.16969800 F 0.82535900 6.98703600 1.50778200 C 3.87885600 -4.01749800 -3.73913100 C 3.18029500 -2.94825300 -3.18430200 C 2.40596400 -3.16542800 -2.04214600 C 2.33086500 -4.42736000 -1.44978400 C 3.03932500 -5.48390400 -2.02008000 C 3.82172200 -5.29898300 -3.16923200 H 4.48314800 -3.85450000 -4.62735800 H 3.24079800 -1.95699300 -3.62061600 H 1.74419500 -4.56876200 -0.54872300 H 2.98985300 -6.46725300 -1.56033200 C 4.61189900 -6.44084300 -3.75991700 H 5.63149200 -6.45779300 -3.35585800 H 4.15440000 -7.40707300 -3.53058100 H 4.69544500 -6.35016900 -4.84663600 S 1.48016500 -1.80393800 -1.35365000 O 0.17792500 -1.79225200 -2.19963900 O 1.14473600 -2.15936300 0.05982500 O 2.25307800 -0.56104100 -1.52794100 C 3.95236500 0.69244400 1.10685300 C 3.15702500 0.64387400 3.28493800 C 5.48059000 1.20816300 2.88235400 H 3.72338700 0.54157000 0.05510700 H 6.46477200 1.48515400 3.24982800 C -0.02320100 -0.05679900 5.96010500 C 1.20306700 0.30744300 6.47669000 C 2.28649500 0.55031300 5.60327500 C 2.05641000 0.40764600 4.20665600 H -0.87402900 -0.25320800 6.60331200 H 1.34970400 0.40812700 7.54843400 C 4.42963700 1.00298000 3.80512600 C 4.61434700 1.14160300 5.22095800 H 5.59666800 1.42112400 5.59031400 C 3.58507500 0.92521800 6.08456700 H 3.72984400 1.02866900 7.15586700 C 5.24631500 1.04874100 1.53250900 H 6.03389300 1.19196300 0.80080200 C -0.15537200 -0.17345900 4.56484600 H -1.10766900 -0.45958800 4.12592300 N 2.94600200 0.50632200 1.95395700

S52

N 0.84194200 0.04985500 3.71623600 Ag 0.73308300 -0.06428300 1.27333500

15 C -2.01161100 1.67236400 0.08583200 C -2.79901600 0.78825900 0.47322900 C -3.59142400 -0.04934500 1.33451100 C -4.62851700 0.50676600 2.10696800 C -3.31304300 -1.42908000 1.42183900 C -5.36910100 -0.30842300 2.95974000 H -4.84363900 1.56757000 2.03173400 C -4.05957100 -2.23058400 2.28318400 H -2.51374800 -1.84709200 0.81681700 C -5.08808400 -1.67467500 3.05063300 H -6.16928200 0.12366200 3.55263000 H -3.84401000 -3.29276900 2.34928900 H -5.67279400 -2.30551200 3.71314000 P -2.92378200 -0.64963800 -3.89883400 Au -2.73156200 0.22915300 -1.75916800 C -4.61428500 -0.56246500 -4.60970900 H -5.30769400 -1.12908500 -3.98339200 H -4.94660700 0.47800400 -4.64210800 H -4.62431500 -0.97550300 -5.62297400 C -2.43170500 -2.41164400 -3.97272500 H -3.07900500 -3.00561300 -3.32323600 H -2.50552300 -2.78363200 -4.99926300 H -1.40040400 -2.48026000 -3.62106500 C -1.82654400 0.22531100 -5.07532500 H -1.88903600 -0.23622600 -6.06572600 H -2.12111500 1.27522200 -5.14477000 H -0.80693000 0.15877800 -4.68998000 C 3.13821300 4.18117000 -2.08980700 C 2.06932400 3.43591500 -1.60875400 C 0.89413100 4.09230600 -1.17252400 C 0.81369200 5.50067200 -1.22665200 C 1.88602000 6.24401300 -1.70173200 C 3.03035500 5.57052900 -2.12640600 H 4.04926700 3.70773500 -2.43878500 H 2.11760300 2.35103700 -1.56799200 H -0.09028200 5.99947400 -0.89383300 H 1.85182900 7.32643400 -1.75256100 C -0.18712500 3.31351500 -0.69933100 C -1.07595000 2.56652500 -0.31306000 F 4.06538700 6.28658600 -2.58789900

S53

C 3.78614600 -3.61683600 -2.62675600 C 3.07944000 -2.45142100 -2.34118000 C 1.80898000 -2.54364600 -1.76699800 C 1.25021900 -3.78921700 -1.47753200 C 1.97219200 -4.94675300 -1.76832700 C 3.24536600 -4.88216900 -2.35040800 H 4.77701200 -3.54444900 -3.06767200 H 3.50987800 -1.47726300 -2.54704500 H 0.27142000 -3.84594700 -1.01393600 H 1.54126100 -5.91659000 -1.53393200 C 4.01293100 -6.13757700 -2.68751800 H 5.07646100 -6.03119000 -2.45259000 H 3.62863200 -7.00267400 -2.14069600 H 3.94043900 -6.36571300 -3.75791500 S 0.87558800 -1.04052100 -1.46767100 O 0.12842600 -0.72900500 -2.71370400 O -0.09207000 -1.39892900 -0.33675200 O 1.85278000 -0.00125700 -1.04312500 C 3.61147600 0.72908700 1.75862700 C 2.55074700 0.60330300 3.81603600 C 4.80358400 1.48402600 3.70040700 H 3.53323800 0.54743300 0.68974700 H 5.68297900 1.90296600 4.18156700 C -0.86969800 -0.43476100 6.04174100 C 0.21452200 0.09423500 6.71120200 C 1.37545700 0.45208600 5.99016500 C 1.36995700 0.24478000 4.58414900 H -1.77521600 -0.71985300 6.56587200 H 0.18915000 0.23976400 7.78747500 C 3.67680500 1.14977900 4.48645500 C 3.63971300 1.34155000 5.90775700 H 4.51366500 1.76024600 6.39800300 C 2.53483300 1.00651300 6.62915600 H 2.51139700 1.15290000 7.70492000 C 4.77394400 1.27516300 2.33661200 H 5.62387800 1.52210400 1.70977000 C -0.78542000 -0.60438200 4.64830200 H -1.62177900 -1.01819700 4.09197500 N 2.54345700 0.40603400 2.47773300 N 0.29302300 -0.27819000 3.94230700 Ag 0.55676300 -0.57572100 1.61670800

16 P -0.37582900 1.24063800 -0.70643200

S54

Au -0.64823500 -0.88006800 0.28186700 C -1.32952500 2.51925800 0.17569100 H -2.39409700 2.30229200 0.08090300 H -1.05491700 2.51661900 1.23325700 H -1.09750200 3.49886500 -0.25635400 C -0.84134100 1.23147200 -2.46871800 H -1.90765000 1.02145800 -2.55776500 H -0.60491100 2.20836800 -2.90450000 H -0.27725200 0.45624800 -2.99283600 C 1.38988500 1.70109800 -0.60689400 H 1.52449100 2.68589000 -1.06874900 H 1.70489100 1.73721800 0.43761500 H 1.99513400 0.96109000 -1.13382300 C 4.96997100 -2.73869900 3.67871700 C 3.78173800 -2.22275500 3.18896900 C 3.37317000 -2.49139900 1.85717900 C 4.19559700 -3.30333800 1.03431200 C 5.38449200 -3.82163000 1.52001500 C 5.75415400 -3.53054800 2.83575300 H 5.30222500 -2.54818700 4.69293700 H 3.14988800 -1.61044900 3.82307000 H 3.88063700 -3.51819000 0.01899000 H 6.02853300 -4.44565300 0.91080400 C 2.16543200 -1.96487800 1.36136000 C 1.07303000 -1.56180900 0.94947900 F 6.89858600 -4.02890700 3.30554000 C -6.86009000 -0.26060400 -2.55316700 C -5.53778800 -0.50070900 -2.19955300 C -5.06174400 -0.10879600 -0.92735900 C -5.94815200 0.51656300 -0.02074400 C -7.26836300 0.75072400 -0.38583700 C -7.72681300 0.36508200 -1.65030900 H -7.22083900 -0.56477300 -3.53060100 H -4.86285900 -0.99587200 -2.89011500 H -5.58791600 0.80291300 0.96202000 H -7.94505100 1.22945800 0.31481400 C -3.70983700 -0.33994100 -0.56365000 C -2.55904900 -0.60334900 -0.21963800 H -8.75991400 0.54692100 -1.92986300

TS7 P -2.54291200 11.55083200 1.64060200 Au -1.95003300 9.49790500 2.79547400 C -3.68355100 12.57885900 2.64394800

S55

H -4.56626600 11.99017100 2.90528600 H -3.18672400 12.89106900 3.56588000 H -3.99241500 13.46570600 2.08278600 C -3.43983800 11.18505100 0.08343200 H -4.30268300 10.55320100 0.30740800 H -3.77851000 12.11015800 -0.39199700 H -2.78231100 10.64610100 -0.60323700 C -1.14882400 12.65307900 1.17627200 H -1.52412700 13.54217700 0.66032000 H -0.60614500 12.96183500 2.07324900 H -0.45920900 12.12019400 0.51693600 C -0.77218000 4.26611900 6.99240200 C -1.04298700 5.46306600 6.35257900 C -0.96695200 5.55428600 4.93796600 C -0.60116000 4.40739400 4.18550100 C -0.32966700 3.20927200 4.82272500 C -0.41984700 3.15746600 6.21692600 H -0.82327800 4.16790600 8.07078700 H -1.31518500 6.34207700 6.92643000 H -0.53638900 4.48076900 3.10545900 H -0.04881200 2.31809900 4.27308500 C -1.25010100 6.76552300 4.28920400 C -1.40032300 7.85564700 3.72426100 F -0.15856700 2.00506400 6.83153500 C -7.14605800 5.04474600 2.56492300 C -6.03174500 5.85550600 2.38508800 C -5.67000600 6.78838100 3.38276500 C -6.45401100 6.89503600 4.55338800 C -7.56570100 6.07791400 4.72043000 C -7.91400200 5.15381200 3.72935000 H -7.42047500 4.32746000 1.79800800 H -5.43125700 5.77946300 1.48462000 H -6.17744100 7.61640100 5.31517800 H -8.16489900 6.16031300 5.62161100 C -4.52447800 7.60737400 3.21287500 C -3.62019400 8.40940300 3.00236000 H -8.78510200 4.51998800 3.86358300

17 C 4.66001400 -3.57569600 -0.43204700 C 3.57326100 -2.84404300 -0.90256200 C 2.25500200 -3.21543600 -0.57041100 C 2.05490100 -4.34802500 0.24482700 C 3.13662800 -5.08517000 0.71933900

S56

C 4.42351600 -4.68519600 0.37342100 H 5.67955900 -3.30331200 -0.68258700 H 3.73504900 -1.97819300 -1.53589300 H 1.04232200 -4.64571300 0.49667700 H 2.99714500 -5.96121300 1.34351500 C 1.13971200 -2.46415300 -1.05355400 C 0.18472400 -1.83355500 -1.46454500 H -0.67772300 -1.31465000 -1.86049900 F 5.47434200 -5.39433300 0.83412100 C 1.23317000 3.10356100 -0.47432300 C 2.78415100 2.04447100 0.88498800 C 3.31011800 4.22648500 -0.02291000 H 0.24652800 3.04718900 -0.93127400 H 3.98774800 5.06911300 -0.13283600 C 3.81943000 -1.29537100 3.23305600 C 4.72559000 -0.26089900 3.12750100 C 4.40465400 0.87299400 2.34889200 C 3.13964600 0.89267800 1.69932700 H 4.03531300 -2.18198500 3.81908400 H 5.68569500 -0.30499300 3.63457500 C 3.70088500 3.12326500 0.77061600 C 4.96501500 3.06265100 1.44589800 H 5.64948800 3.89984600 1.34092700 C 5.30373200 1.98179900 2.20143200 H 6.26289200 1.93997600 2.70972000 C 2.07780000 4.22053700 -0.64256200 H 1.74937200 5.05415000 -1.25409600 C 2.58955400 -1.18399400 2.55923300 H 1.85572800 -1.98199000 2.61980000 N 1.58591400 2.05554300 0.26033000 N 2.25670900 -0.13108900 1.82185800 Ag 0.20464200 0.08679000 0.58944900 C -6.43697500 0.36903500 -1.02311700 C -5.07037000 0.15663200 -1.19708800 C -4.16607800 1.13065000 -0.77274200 C -4.62060000 2.31262400 -0.18728900 C -5.99004800 2.51112400 -0.01954000 C -6.91879800 1.54594600 -0.43326000 H -7.14197400 -0.38996000 -1.35391400 H -4.69884600 -0.74688500 -1.66812100 H -3.90343700 3.06661700 0.11839500 H -6.34476200 3.43231300 0.43677600 C -8.40281600 1.78346400 -0.27931800 H -8.61910800 2.42147200 0.58305700

S57

H -8.81813900 2.28192900 -1.16450800 H -8.94783700 0.84323400 -0.15149500 S -2.40295200 0.84412300 -0.95238400 O -2.23359400 -0.05028700 -2.12669500 O -1.76272300 2.17940900 -1.06697600 O -2.01514400 0.14122800 0.34559900

TS8 C 4.18126700 -4.82075300 -1.78846300 C 3.21829700 -3.81901900 -1.71831100 C 2.52515300 -3.56125300 -0.51623700 C 2.82688400 -4.34702700 0.61651000 C 3.78662200 -5.35259000 0.55516100 C 4.44979800 -5.57198100 -0.64832400 H 4.72085300 -5.02911300 -2.70604300 H 2.98834000 -3.22243200 -2.59473700 H 2.29445600 -4.15872600 1.54289100 H 4.02620700 -5.96527800 1.41759800 C 1.53931900 -2.53366400 -0.44992300 C 0.67074200 -1.65641400 -0.40070300 H -0.74884400 -1.60005400 -0.56551300 F 5.38305500 -6.54431900 -0.71162200 C -0.76122500 3.11184000 -1.18980300 C 1.16563100 3.68386400 -0.03521500 C -0.17287500 5.43664000 -1.03848500 H -1.42911000 2.31792300 -1.51669800 H -0.35360700 6.48724200 -1.25019800 C 4.49262800 2.46476300 2.23355400 C 4.32969700 3.81222400 1.98529700 C 3.22257200 4.25493400 1.22756100 C 2.31747600 3.26820900 0.74866700 H 5.33152200 2.09254500 2.81190800 H 5.04094200 4.54081000 2.36516900 C 0.96662800 5.06719800 -0.28849700 C 1.90514100 6.02957400 0.21340900 H 1.73017100 7.08064500 0.00115400 C 2.98970100 5.64076800 0.93874700 H 3.69662200 6.37468000 1.31540200 C -1.03901900 4.46158900 -1.48504800 H -1.92641300 4.71044600 -2.05686600 C 3.53883100 1.56542900 1.71958200 H 3.63374700 0.49699000 1.89639900 N 0.31016700 2.74027700 -0.49592700 N 2.49035100 1.95033500 1.00558200

S58

Ag 0.75769500 0.47168300 -0.03739300 C -5.78548400 -1.42836700 1.75021200 C -4.50423900 -1.03930800 1.36643400 C -4.25212300 -0.75981300 0.02253400 C -5.26390400 -0.85931300 -0.93196500 C -6.54018900 -1.25149100 -0.53111300 C -6.82005800 -1.54663800 0.81029800 H -5.98826400 -1.63949600 2.79723300 H -3.70859800 -0.93378400 2.09596000 H -5.04909300 -0.61673800 -1.96691600 H -7.33310100 -1.32487200 -1.27116900 C -8.19726600 -2.00059900 1.23248700 H -8.97025800 -1.61451900 0.56153500 H -8.27137500 -3.09532200 1.21965600 H -8.43321600 -1.67185800 2.24912300 S -2.60447200 -0.27828200 -0.48182700 O -1.91028500 -1.65297400 -0.71412600 O -2.72907400 0.48578300 -1.73936400 O -1.96934100 0.43220600 0.65315300

18 P 1.16062600 0.76033500 2.94698000 Au -0.31420800 0.23477500 1.22792500 C 0.39872800 1.40374100 4.49193500 H -0.15319000 2.32158200 4.27533200 H -0.30043600 0.66427400 4.88997900 H 1.16833800 1.61307900 5.24147900 C 2.38404600 2.02450500 2.43409000 H 1.87291000 2.96685200 2.22200500 H 3.12573000 2.18174700 3.22333000 H 2.87497400 1.67168400 1.52517900 C 2.13762000 -0.70674800 3.44546200 H 2.87571000 -0.43525500 4.20670900 H 1.46951400 -1.47515000 3.84206700 H 2.63765800 -1.09231100 2.55423300 C -5.82966800 -0.19789200 1.21813400 C -4.54798200 -0.59078000 0.85350200 C -3.69765700 0.30196300 0.16866200 C -4.15695100 1.59762300 -0.14662800 C -5.43763500 1.99512100 0.21598900 C -6.25197300 1.08963500 0.89329700 H -6.50340400 -0.86640800 1.74204400 H -4.19414800 -1.58896100 1.08814200 H -3.50279700 2.27997400 -0.67870800

S59

H -5.81499700 2.98438200 -0.01712600 C -2.39620300 -0.11440100 -0.23464100 C -1.28260200 -0.48615000 -0.61898300 H -0.48710700 -0.91044700 -1.23833100 F -7.48808900 1.47207200 1.24611200 S 2.69803300 -0.65673600 -1.16946000 S 1.33694700 -2.56653800 -2.85320900 O 2.45234500 -0.50630100 0.28724900 O 4.00238200 -1.15533900 -1.59961500 O -0.08199600 -2.90972800 -2.97942900 O 2.32864800 -3.59477300 -2.54700200 C 2.59388100 1.11169000 -1.75839000 C 1.81488800 -1.88483700 -4.52648500 F 1.39409700 1.64175600 -1.45451500 F 3.53706800 1.83777400 -1.13452400 F 2.78092300 1.19503400 -3.07417100 F 0.94019700 -0.94654400 -4.90883300 F 3.03580100 -1.34297900 -4.48199400 F 1.80763200 -2.87511600 -5.42387500 N 1.37983700 -1.25357400 -1.87919500

TS9 P 4.53920300 7.37253400 3.33226900 Au 2.75684900 6.98650800 1.88133600 C 4.22108100 8.22102600 4.93295200 H 3.79147500 9.20801000 4.74408800 H 3.50258100 7.63952300 5.51613500 H 5.14647800 8.33250200 5.50650300 C 5.85207100 8.36501500 2.51377000 H 5.47455000 9.36728500 2.29623300 H 6.74203200 8.44032000 3.14639700 H 6.10893600 7.87623000 1.57090300 C 5.37284500 5.79769600 3.77796000 H 6.27132800 5.98386900 4.37470100 H 4.68446500 5.16488100 4.34353900 H 5.63964700 5.28167500 2.85245800 C -3.13336000 5.18805800 -0.88957000 C -1.81758100 5.23858000 -0.44931600 C -1.12837600 6.47127300 -0.39888900 C -1.78914400 7.65148700 -0.80557600 C -3.11057500 7.60793400 -1.23040000 C -3.75890300 6.37490000 -1.26587300 H -3.67964100 4.25333500 -0.94750700 H -1.29459100 4.33249400 -0.16678100

S60

H -1.25490200 8.59510200 -0.77577800 H -3.64188700 8.50093100 -1.53996600 C 0.21113800 6.51627000 0.05129000 C 1.39454700 6.51326400 0.42576400 H 2.21428200 5.93223000 -0.41192600 F -5.03507200 6.32955900 -1.68248600 S 4.71656600 5.48922800 -1.11387900 S 2.38111900 4.10035700 -2.22260300 O 5.03584300 5.63620700 0.31413600 O 5.52999700 4.63532700 -1.96906900 O 0.96964500 4.10349800 -1.84013400 O 3.14436000 2.86281100 -2.29455800 C 4.89100000 7.22838700 -1.78051500 C 2.41933100 4.84484100 -3.93927900 F 4.05166400 8.05839800 -1.14602200 F 6.14562200 7.64096100 -1.56598700 F 4.63126500 7.26009900 -3.08638200 F 1.85632900 6.05685500 -3.91960700 F 3.67346800 4.95063500 -4.37805400 F 1.72704900 4.05229100 -4.76009200 N 3.08872800 5.27423000 -1.28221100

TS10 I -1.21851100 1.45826400 -1.49977500 C -0.32841700 3.42317700 -1.43155200 O -0.76054100 1.90028100 0.78304800 C 0.13403800 3.92059200 -0.22334200 C 0.76486300 5.17341500 -0.21079300 C -0.18572000 4.13084600 -2.62481700 C 0.90951700 5.89673600 -1.39397200 H 1.14336200 5.58004700 0.71785700 C 0.43277600 5.38158100 -2.60050500 H -0.54796100 3.71960900 -3.56317100 H 1.40007800 6.86515200 -1.37150300 H 0.54548100 5.94593800 -3.52168400 C -1.81046200 -0.71625600 -0.58079200 C -2.58797500 -1.36833600 -1.28688300 C 1.58653100 -1.39637800 0.83073100 C 2.81195000 -1.50875700 0.76957500 Au -0.35877900 -1.00746100 0.96980000 P -2.22284000 -0.68950300 2.48997000 C -3.47485100 0.57282800 2.04498500 H -3.99230000 0.25532200 1.13764100 H -4.19458300 0.70806700 2.85834700

S61

H -2.95595600 1.51034900 1.83758600 C -1.57958200 -0.15050300 4.12575900 H -2.39417200 0.01878900 4.83794000 H -0.89994000 -0.91117800 4.51737400 H -1.02133100 0.77650000 3.98117900 C -3.18462200 -2.22440300 2.81345300 H -3.99020600 -2.04572900 3.53290600 H -3.61147700 -2.57868900 1.87155300 H -2.51585100 -2.99704100 3.20085500 C 4.22767600 -1.54403500 0.71573300 C 4.93645100 -2.76249800 0.62413700 C 4.96220000 -0.33566000 0.75718600 C 6.32589700 -2.77743000 0.57546700 H 4.38044100 -3.69349500 0.59223300 C 6.35095400 -0.34371000 0.70897600 H 4.41777600 0.60013600 0.82719500 C 7.01140000 -1.56642200 0.61899000 H 6.88383900 -3.70491300 0.50510500 H 6.92724700 0.57467200 0.74018000 C -3.43735300 -2.16679100 -2.10301900 C -2.88592900 -3.04179700 -3.06491200 C -4.84184100 -2.09958900 -1.97673900 C -3.71475900 -3.81890300 -3.86820900 H -1.80689000 -3.09919300 -3.16568700 C -5.66184500 -2.87997100 -2.78669800 H -5.27579300 -1.42614600 -1.24405900 C -5.10409300 -3.74227600 -3.73444400 H -3.27534500 -4.48795100 -4.60253200 H -6.74091300 -2.81501700 -2.67934500 H -5.74723400 -4.34985000 -4.36419400 F 8.35914700 -1.57821300 0.57249200 C -0.07654900 3.05238100 1.04276900 C 1.30831800 2.67388500 1.65282000 C -0.92643900 3.85524700 2.07605100 F 1.17003300 1.83061400 2.69324400 F 2.00111900 3.74749900 2.10242900 F 2.06567600 2.06131500 0.72440600 F -0.35682600 5.01184900 2.47720600 F -1.15802300 3.12898500 3.19349200 F -2.12459500 4.15342700 1.54078100

TS11 P 3.57961000 1.42092400 -0.22589000 Au 1.44385300 0.44425700 -0.26102100

S62

C 3.89115300 2.48255600 1.24085800 H 3.15700000 3.29148000 1.26960700 H 3.78741600 1.88951100 2.15277200 H 4.89794700 2.90907700 1.19978700 C 3.91121600 2.50266900 -1.67340200 H 3.17872100 3.31314000 -1.69993000 H 4.91806400 2.92694500 -1.61413500 H 3.81776900 1.92192300 -2.59431900 C 4.94543200 0.19212300 -0.22668900 H 5.91694800 0.69547000 -0.22201500 H 4.86507700 -0.44551800 0.65702400 H 4.86954300 -0.43909800 -1.11546100 C 1.66803400 -5.42907700 1.06916500 C 1.18218000 -5.76786800 -0.19332400 C 0.56030800 -4.80398000 -0.99915500 C 0.45096500 -3.51529000 -0.48687600 C 0.89981800 -3.15345300 0.77647300 C 1.52343000 -4.13037100 1.55719900 H 2.14984700 -6.18815800 1.67700600 H 1.28254500 -6.78181000 -0.55819100 H 0.75972100 -2.14745800 1.15323600 H 1.88409200 -3.87177400 2.54794900 C -0.05645600 -5.09963300 -2.37777600 C 0.98783700 -5.76954100 -3.31658600 C -1.30322800 -6.01433800 -2.18847700 O -0.47062600 -3.94739900 -3.01085300 I -0.54590500 -2.15177600 -1.79624000 C -0.43499800 -0.47466800 -0.36084900 C -1.41986400 0.10357400 0.20084900 C -2.12054500 1.06117800 0.98185100 C -2.73363800 2.17661600 0.36875500 C -2.15093100 0.93383700 2.38861700 C -3.35311300 3.14271400 1.15016400 H -2.71801700 2.26055300 -0.71227800 C -2.77436100 1.91054900 3.15935000 H -1.68476700 0.07392700 2.85591100 C -3.37578500 3.01206800 2.54440700 H -3.82110700 4.00085600 0.67813500 H -2.79179000 1.81359600 4.24031400 H -3.86259800 3.77043200 3.15001700 F 0.50572000 -5.90406400 -4.55860100 F 2.09368100 -5.00694400 -3.37576500 F 1.35458700 -6.99852400 -2.88663800 F -2.21247100 -5.36352600 -1.42599100

S63

F -1.02312400 -7.18336000 -1.58558600 F -1.89195600 -6.28956900 -3.36641500 C -2.89799600 -4.34898200 3.04825000 C -2.94311500 -3.67210500 1.83509600 C -3.57386600 -2.41085000 1.73145800 C -4.17331300 -1.85939900 2.88624200 C -4.13177600 -2.53192000 4.10384300 C -3.49015300 -3.76539400 4.16626700 H -2.42249100 -5.31927200 3.14115600 H -2.50558700 -4.11913900 0.94870700 H -4.67971800 -0.90341000 2.81100800 H -4.59368100 -2.12424900 4.99649200 C -3.61179300 -1.72166900 0.48693200 C -3.65623400 -1.14203400 -0.60590100 F -3.44412100 -4.41747200 5.34146200 C -3.28569300 -3.40574900 -4.63455300 C -4.45511200 -1.71785300 -5.69027000 C -3.75224100 -3.65040000 -6.97348600 H -2.84192200 -3.78083500 -3.71971000 H -3.69923400 -4.19659000 -7.91121900 C -6.42493200 1.99752400 -5.44829200 C -6.39024100 1.34952200 -6.66588300 C -5.73321600 0.10453100 -6.77725300 C -5.12640900 -0.43279700 -5.60883400 H -6.92472400 2.95219300 -5.32727400 H -6.86472900 1.78222200 -7.54216800 C -4.41506500 -2.40121900 -6.93494600 C -5.03413000 -1.82022900 -8.09109100 H -4.98989700 -2.36288500 -9.03090800 C -5.66805200 -0.61789100 -8.01528300 H -6.13897700 -0.18361100 -8.89214300 C -3.18485300 -4.15564000 -5.82302200 H -2.66113100 -5.10475300 -5.80767000 C -5.79514400 1.39355300 -4.34711700 H -5.80622500 1.87651900 -3.37465600 N -3.89233100 -2.22760200 -4.57010700 N -5.16520200 0.22309200 -4.41815500 Ag -4.20681700 -0.73340000 -2.55848000

19 P 2.11378400 -5.82623000 1.17312600 Au 0.57896300 -4.16299600 0.48478800 C 1.52214900 -7.53948800 0.85950500 H 0.58433600 -7.70474500 1.39543800

S64

H 1.33197300 -7.66926400 -0.20880000 H 2.26205300 -8.27561000 1.18798700 C 2.52139200 -5.80480800 2.96764000 H 1.60671700 -5.93522600 3.55137500 H 3.22597500 -6.60377400 3.21776900 H 2.96240300 -4.84005300 3.23062900 C 3.75005500 -5.74529400 0.33548200 H 4.40807500 -6.54669400 0.68499300 H 3.61240400 -5.83724900 -0.74475500 H 4.21744000 -4.77899100 0.54069900 C 1.67608600 -0.38931800 -4.69222900 C 1.84882200 0.68809300 -3.82561600 C 1.36393800 0.64913400 -2.50726100 C 0.71867900 -0.52201200 -2.11271000 C 0.53414100 -1.61258700 -2.95447200 C 1.01792800 -1.53939200 -4.26136400 H 2.05871400 -0.32483300 -5.70579100 H 2.36360200 1.57270700 -4.17497200 H 0.02509800 -2.50170200 -2.60059400 H 0.87681500 -2.38104000 -4.93229900 C 1.54350400 1.83184800 -1.52348100 C 3.06642700 2.00210600 -1.22600800 C 0.96329800 3.13228100 -2.16539900 O 0.88365600 1.59157900 -0.34940900 I 0.00073300 -0.70164200 -0.08973100 C -0.73043700 -2.73675000 -0.17823500 C -2.00166400 -2.87627400 -0.67420100 C -2.69505100 -4.20360200 -0.61736900 C -2.72138800 -4.95590200 0.56802800 C -3.35657700 -4.70082400 -1.75160000 C -3.37459700 -6.18844500 0.60899000 H -2.25670000 -4.55505800 1.46299600 C -3.99582500 -5.93859000 -1.71165100 H -3.36214100 -4.11411000 -2.66511200 C -4.00616500 -6.68701600 -0.53180500 H -3.40438000 -6.75093400 1.53778200 H -4.49252300 -6.31649900 -2.60034300 H -4.51597200 -7.64521900 -0.49871200 F 3.28501700 3.01153200 -0.34451300 F 3.54041200 0.87673000 -0.66743200 F 3.80750500 2.27172600 -2.31716800 F -0.32410400 2.94070300 -2.50569600 F 1.62597700 3.54394600 -3.26425700 F 0.99385500 4.16744800 -1.28997700

S65

C -6.14126500 0.97069400 -3.45767600 C -5.44807000 -0.05532900 -2.82623000 C -4.08258200 0.09278600 -2.50336100 C -3.42649600 1.29913100 -2.83089600 C -4.11545400 2.32845400 -3.46149200 C -5.46271300 2.14751700 -3.76488500 H -7.19054900 0.87537900 -3.71385900 H -5.95635300 -0.98034600 -2.57566700 H -2.37621000 1.42075800 -2.58988800 H -3.62769300 3.26128100 -3.72171300 C -3.37328100 -0.95645900 -1.85778100 C -2.73408200 -1.82934700 -1.29589600 F -6.12996200 3.14136800 -4.37395400 C 2.51337100 5.87051500 1.22914600 C 1.26556900 5.59115800 3.15824300 C 2.57014000 7.61333900 2.87426100 H 2.81478600 5.45234200 0.27378000 H 2.91153100 8.57914900 3.23588700 C -1.38193800 3.23288700 5.43294600 C -0.97820700 4.44864400 5.94489300 C -0.09004000 5.25953700 5.20426200 C 0.35479700 4.77528300 3.94388400 H -2.06452500 2.58743200 5.97449700 H -1.33524700 4.79332800 6.91119300 C 1.68719400 6.84765500 3.66933100 C 1.21537000 7.29674800 4.94744800 H 1.55285600 8.26104100 5.31567100 C 0.36208900 6.53408600 5.68414300 H 0.00619200 6.87823700 6.65059700 C 2.98560300 7.12731100 1.65176700 H 3.66152500 7.69128900 1.01845700 C -0.88997100 2.83502000 4.17788700 H -1.19059000 1.88442700 3.74733300 N 1.68537400 5.13102700 1.95659900 N -0.05197300 3.57409800 3.45679800 Ag 0.78470700 2.97594400 1.34640900

TS12 P 2.99228700 -0.49258500 1.91315200 Au 0.75295800 -0.47935900 1.19237400 C 3.59232700 -2.18149300 2.32573300 H 2.96879400 -2.61212500 3.11303200 H 3.52406100 -2.82022900 1.44174000 H 4.63165800 -2.14701300 2.66641200

S66

C 3.28306900 0.49833800 3.43009600 H 2.64583500 0.12723000 4.23650300 H 4.33205100 0.42901200 3.73359900 H 3.03210500 1.54168000 3.23012000 C 4.18612400 0.14480100 0.67495400 H 5.20977800 0.02774200 1.04356600 H 4.07159700 -0.40376900 -0.26260300 H 3.99230700 1.20245800 0.49222400 C 3.17191000 2.65398000 -2.89388300 C 3.62405000 3.58383200 -1.96239800 C 2.91428400 3.88161500 -0.78281700 C 1.73188000 3.15674700 -0.55930800 C 1.26765000 2.22134200 -1.49427300 C 1.97981800 1.97179500 -2.66496600 H 3.74953600 2.47308100 -3.79524100 H 4.55077300 4.10438300 -2.16183900 H 0.33914300 1.69465000 -1.30571800 H 1.60004200 1.25379100 -3.38608700 C 3.45673200 4.96044900 0.21209500 C 4.59446300 4.27885900 1.05079700 C 4.08827900 6.16097200 -0.58942800 O 2.48408200 5.42743400 1.01147300 I 0.49378000 3.28294700 1.18505900 C -1.17221300 -0.49736300 0.56250300 C -2.34591200 -0.24305600 0.13329200 C -2.24941100 -1.86190000 0.39563800 C -2.82623000 -2.37161900 1.57925400 C -2.05678100 -2.70240400 -0.72248100 C -3.19970600 -3.70844600 1.64035000 H -2.96715100 -1.71027200 2.42789300 C -2.43361600 -4.03747000 -0.65056100 H -1.61293300 -2.29291500 -1.62396600 C -3.00190600 -4.53714600 0.52847600 H -3.64171700 -4.10951200 2.54655800 H -2.28718500 -4.69140700 -1.50398600 H -3.29338100 -5.58191600 0.58104400 F 5.23073900 5.16431400 1.85803800 F 4.06241100 3.32790700 1.85962500 F 5.54828000 3.66702600 0.31626700 F 3.24268100 6.59125400 -1.53798900 F 5.27551400 5.87918400 -1.19046400 F 4.33800900 7.20705100 0.23151100 C -7.86156700 1.78950700 -1.97778500 C -6.76448500 1.08610200 -1.49730000

S67

C -5.54406300 1.74994600 -1.24862500 C -5.44687700 3.13696400 -1.49272700 C -6.54209900 3.84317300 -1.97328900 C -7.73236200 3.15775800 -2.20803400 H -8.80868900 1.30060400 -2.17615000 H -6.84198900 0.02036800 -1.31086300 H -4.50947400 3.64852600 -1.30294400 H -6.49037500 4.90825700 -2.16899800 C -4.42273700 1.03275600 -0.75857000 C -3.45432900 0.42243000 -0.33845100 F -8.78970100 3.83788200 -2.67155200 C 5.33400400 7.00820200 4.69643900 C 3.68309900 8.55565000 5.17103100 C 5.67802800 8.49685000 6.54478100 H 5.66217000 6.19681600 4.05357900 H 6.26934200 8.87515500 7.37402800 C -0.05984100 10.22889100 4.22246400 C 0.63815800 10.74978700 5.29254100 C 1.89645600 10.20744200 5.63657300 C 2.38885700 9.13223900 4.84846200 H -1.02670800 10.62372200 3.93026400 H 0.23509500 11.57374200 5.87475500 C 4.42138600 9.08010000 6.26587200 C 3.88535800 10.16417000 7.03797000 H 4.46972200 10.54672700 7.86969100 C 2.67351500 10.70544500 6.73550000 H 2.27307100 11.52786400 7.32093600 C 6.13819600 7.45927600 5.76015900 H 7.09976300 6.99317700 5.94591600 C 0.50791000 9.16269400 3.50161700 H -0.01437100 8.73025200 2.65292300 N 4.14973000 7.53603900 4.41315300 N 1.68777100 8.63079200 3.80166800 Ag 2.70018500 6.86105400 2.58223300

20 P 1.39969100 -3.40798700 -1.47602200 Au -0.90815100 -3.36597800 -1.08302700 C 1.91596400 -5.00417500 -2.22537500 H 1.63158400 -5.82909300 -1.56770800 H 1.41243800 -5.13720700 -3.18594000 H 2.99921600 -5.02038100 -2.38010600 C 2.39085900 -3.24765900 0.05859700 H 2.09518300 -4.02053700 0.77195600

S68

H 3.45561500 -3.35529300 -0.17017400 H 2.21652600 -2.26380400 0.49763900 C 2.02727000 -2.11145400 -2.60895400 H 3.07710900 -2.30781600 -2.84837700 H 1.43717200 -2.10094900 -3.52742900 H 1.94682400 -1.13562800 -2.12877000 C 0.15256100 1.19378400 -4.13208700 C 0.83876200 1.74118700 -3.05137900 C 0.46135300 1.50377100 -1.71569100 C -0.62684200 0.63829200 -1.51246800 C -1.32583500 0.08640800 -2.59469600 C -0.94460900 0.36675500 -3.90532000 H 0.47404900 1.42334100 -5.14345800 H 1.68554800 2.38325100 -3.25154200 H -2.17937800 -0.55551700 -2.40782000 H -1.50589300 -0.05696400 -4.73333100 C 1.24203600 2.17571300 -0.53649400 C 2.51812400 1.30309300 -0.27490000 C 1.71182700 3.61981700 -0.95676100 O 0.48314800 2.25724000 0.56743800 I -1.35720600 -0.02797300 0.38647900 C -3.02174100 -3.69066100 -0.45825200 C -3.39061500 -3.47343100 -1.64118900 C -3.38116500 -4.05976200 0.89166600 C -4.70242000 -4.48244500 1.14854200 C -2.45709700 -4.01103600 1.95086400 C -5.07970600 -4.84860800 2.43585800 H -5.41816000 -4.52189400 0.33394000 C -2.84467000 -4.37778500 3.23679200 H -1.44258500 -3.67592200 1.76000400 C -4.15361900 -4.79849800 3.48215000 H -6.09804100 -5.17410400 2.62389600 H -2.12462600 -4.33565700 4.04802000 H -4.45247900 -5.08665700 4.48525500 F 3.32157000 1.84340700 0.66877300 F 2.14830500 0.07801000 0.18088300 F 3.28328900 1.08713800 -1.36990300 F 0.68714800 4.32358400 -1.45700500 F 2.71943500 3.64744000 -1.87039100 F 2.18276000 4.30300900 0.11526900 C -5.34810700 -1.05435500 -7.00487500 C -4.93037300 -1.34525900 -5.71432200 C -4.55533200 -2.66390100 -5.36355200 C -4.61304800 -3.68496400 -6.34111100

S69

C -5.03042400 -3.39733400 -7.63240700 C -5.39070300 -2.08588700 -7.94309800 H -5.64244000 -0.05280800 -7.29741500 H -4.89238100 -0.56299200 -4.96383100 H -4.32972300 -4.69670500 -6.07182400 H -5.08447500 -4.16225900 -8.39876100 C -4.13014000 -2.95626800 -4.05003600 C -3.76437800 -3.20637800 -2.90451300 F -5.79246500 -1.80727600 -9.18712800 C 4.08488100 4.55728700 2.83599900 C 2.80023000 4.55166000 4.75757400 C 4.98459400 5.59683500 4.80144600 H 4.15721400 4.27004200 1.79112800 H 5.76839900 6.13354900 5.32868300 C -0.79464700 3.49604800 6.67853300 C 0.16593200 4.16761400 7.40647800 C 1.38242800 4.53290700 6.78868400 C 1.56178000 4.18314900 5.42271700 H -1.74072400 3.20430100 7.12107800 H -0.00056800 4.42273600 8.44929900 C 3.79803800 5.25127400 5.48750500 C 3.57736600 5.58178800 6.86606600 H 4.35582000 6.11650100 7.40246900 C 2.41796700 5.23656200 7.49034300 H 2.25436600 5.49074800 8.53343200 C 5.13109500 5.25180800 3.47342600 H 6.02817200 5.50557700 2.91916100 C -0.52882200 3.19123100 5.33199400 H -1.26454700 2.66531100 4.73066000 N 2.96273800 4.21946000 3.45696300 N 0.60657100 3.51918300 4.72277500 Ag 1.04563400 3.03681400 2.47723100

TS11' P 1.63463200 -4.44075900 -2.04973300 Au 0.65266900 -2.43115700 -1.31595200 C 1.16078800 -4.92931800 -3.75802300 H 0.07497900 -5.03742600 -3.81914400 H 1.47275700 -4.15300600 -4.46133100 H 1.63441500 -5.87543400 -4.03704900 C 1.20461500 -5.90202000 -1.01946100 H 0.12074800 -6.04222600 -1.01812400 H 1.68565200 -6.80495900 -1.40751600 H 1.53349700 -5.73296200 0.00895800

S70

C 3.47247700 -4.40619200 -2.06553500 H 3.87678500 -5.35995600 -2.41770200 H 3.81779400 -3.60283900 -2.72115000 H 3.84331000 -4.20702600 -1.05692600 C 3.39045100 2.39591300 -3.61988100 C 3.97404000 2.59387800 -2.36840600 C 3.36332000 2.08981700 -1.21210600 C 2.18300100 1.37542900 -1.37632200 C 1.57667600 1.15519600 -2.60540400 C 2.19816200 1.68208200 -3.74154500 H 3.87188400 2.80421800 -4.50275500 H 4.89977400 3.14814900 -2.28308400 H 0.65314200 0.59541900 -2.68630100 H 1.73961500 1.53431500 -4.71451500 C 3.92679600 2.23670100 0.21173000 C 5.16657200 1.30572900 0.36096800 C 4.30453700 3.71700100 0.50865500 O 2.99270700 1.88328300 1.16620800 I 1.36852800 0.64735500 0.46546900 C -0.15958600 -0.67131800 -0.65266100 C -1.31024700 -0.11183600 -0.62000800 C -2.21818600 0.95739300 -0.33059600 C -2.29505100 2.06680700 -1.19930700 C -2.99907800 0.94344500 0.84384200 C -3.12924200 3.13746100 -0.88991400 H -1.69166800 2.08237700 -2.10023900 C -3.82951700 2.01727800 1.14254300 H -2.94593000 0.08513400 1.50539700 C -3.89766000 3.11445500 0.27682300 H -3.17697700 3.99288000 -1.55643200 H -4.42395100 2.00415900 2.05075600 H -4.54676400 3.95169600 0.51434100 F 5.71417500 1.39687900 1.57724500 F 4.77364200 0.02246500 0.17752300 F 6.12552000 1.56685700 -0.55051400 F 3.25752700 4.51435400 0.23648200 F 5.35045600 4.13702800 -0.24271800 F 4.63748000 3.88220900 1.79163400 C -3.10667400 0.91215900 -5.53023000 C -3.32136600 0.32555800 -4.28771900 C -2.47079300 -0.69862100 -3.81194400 C -1.39934200 -1.12077200 -4.63112100 C -1.17755800 -0.53839300 -5.87418800 C -2.03617900 0.47153100 -6.30441000

S71

H -3.75314300 1.69589800 -5.90958000 H -4.15155900 0.64996200 -3.66970000 H -0.74917100 -1.91372300 -4.27613400 H -0.36464800 -0.85631900 -6.51817900 C -2.68750500 -1.28364800 -2.53493500 C -2.87484500 -1.76506500 -1.40647500 F -1.82471900 1.03416300 -7.50511700 C -2.43052300 -3.40307900 3.24651800 C -4.49642800 -4.38541100 2.89590500 C -3.43028800 -4.60386800 5.06285600 H -1.61628000 -2.81526100 2.83220000 H -3.42700700 -4.97381900 6.08425400 C -7.71449900 -5.16750900 0.30812700 C -7.77383900 -5.66889600 1.59224500 C -6.70777500 -5.42429700 2.48742500 C -5.61067700 -4.66060800 2.00721900 H -8.51598000 -5.33641300 -0.40269700 H -8.62933800 -6.24918900 1.92618600 C -4.53059200 -4.88938300 4.22428300 C -5.65815000 -5.65741700 4.66980400 H -5.65978300 -6.02983800 5.68983800 C -6.70342800 -5.91399400 3.83615700 H -7.55419500 -6.49501400 4.17962300 C -2.37540700 -3.85959800 4.57519200 H -1.51608800 -3.62252200 5.19275200 C -6.58316700 -4.42171000 -0.07406100 H -6.50477200 -4.01145200 -1.07735100 N -3.45196700 -3.65274100 2.43227000 N -5.56674700 -4.17680200 0.74350600 Ag -3.56292300 -2.85154400 0.21971200

19' P 1.52893400 -3.50270900 -1.45151700 Au 0.31925000 -1.46539500 -1.15702700 C 1.30846700 -4.36678200 -3.06099400 H 0.26841500 -4.68561400 -3.16837800 H 1.54460500 -3.68128900 -3.87891100 H 1.96076500 -5.24272400 -3.12760200 C 1.22024300 -4.80435700 -0.18738500 H 0.17237000 -5.11298600 -0.22025100 H 1.85816000 -5.67578700 -0.36343500 H 1.43264100 -4.40103600 0.80590600 C 3.33536200 -3.17288500 -1.33593500 H 3.90881000 -4.10256800 -1.40124700

S72

H 3.63455100 -2.50660600 -2.14942300 H 3.55649400 -2.67002000 -0.39082200 C 4.73654700 1.20397100 -2.59861300 C 4.96759000 1.30644700 -1.22592600 C 3.89468000 1.37414600 -0.32632200 C 2.61402900 1.29592200 -0.85428200 C 2.34875700 1.19882800 -2.21573900 C 3.43383700 1.15594900 -3.09666500 H 5.58042500 1.17408400 -3.28090500 H 5.98210100 1.35046800 -0.85081200 H 1.33066200 1.16624300 -2.58745200 H 3.25424000 1.10087400 -4.16624800 C 4.03065000 1.49901600 1.20985200 C 4.44731700 0.10072500 1.76760100 C 5.10265900 2.56569900 1.58338800 O 2.85829900 1.89299000 1.78653000 I 1.03165100 1.39681400 0.59000800 C -0.38305200 0.43320700 -0.79724500 C -1.55812300 1.03931900 -1.12477000 C -1.93508000 2.47016800 -0.87472900 C -1.11747600 3.51658700 -1.32757300 C -3.12976600 2.78236000 -0.20694800 C -1.47742000 4.84436600 -1.09896700 H -0.20561500 3.28999600 -1.87123700 C -3.48418500 4.11029500 0.02712800 H -3.77769900 1.98058900 0.13718500 C -2.65833100 5.14481400 -0.41773000 H -0.83694800 5.64378100 -1.45879300 H -4.40500900 4.33728700 0.55606700 H -2.93628700 6.17902500 -0.23952800 F 4.59350300 0.10760900 3.09547900 F 3.47112400 -0.80841000 1.47141100 F 5.58752600 -0.37512600 1.22313500 F 4.83400300 3.72235200 0.95540300 F 6.35988600 2.19026400 1.23060300 F 5.11243100 2.79277800 2.90046800 C -6.82988600 -0.58765800 -4.06317400 C -5.80395300 -0.14442000 -3.23529600 C -4.52290500 -0.72966500 -3.30534200 C -4.29329600 -1.76846600 -4.23185200 C -5.31596100 -2.21625800 -5.06174900 C -6.57103900 -1.61890200 -4.96241200 H -7.81950400 -0.14616200 -4.02551100 H -5.98456200 0.66265100 -2.53338500

S73

H -3.30300800 -2.20675100 -4.30762600 H -5.15517800 -3.00469600 -5.78882400 C -3.46962900 -0.25035700 -2.46248000 C -2.57431800 0.27030500 -1.79568900 F -7.55877900 -2.05130000 -5.75900500 C -1.61330300 -2.05482600 2.44105600 C -3.09881100 -3.74076000 1.87470300 C -2.26385500 -3.60382500 4.14864400 H -1.04366800 -1.19199800 2.10767200 H -2.22841000 -3.97709500 5.16815900 C -5.50467100 -5.62438300 -1.02726300 C -5.49302500 -6.13884700 0.25274600 C -4.69312800 -5.52955200 1.24555600 C -3.92280900 -4.39487800 0.87096000 H -6.11145300 -6.06550900 -1.81026900 H -6.09388500 -7.00630300 0.51058500 C -3.07719400 -4.26093600 3.19742500 C -3.86608500 -5.41202600 3.52993500 H -3.83241900 -5.78648000 4.54861600 C -4.64378300 -6.01987400 2.59304100 H -5.24273900 -6.88841100 2.84975500 C -1.52735300 -2.49922800 3.77296200 H -0.89313000 -1.97293500 4.47774000 C -4.70739300 -4.50090700 -1.30831000 H -4.69850300 -4.06721500 -2.30451800 N -2.37194300 -2.64993000 1.52696000 N -3.94080600 -3.90858300 -0.39728600 Ag -2.65312100 -1.93946800 -0.73937200

TS12' P 3.59239900 -0.97680400 0.75719200 Au 1.22580900 -0.77507100 0.71862600 C 4.24237000 -2.69877300 0.75890700 H 3.85276800 -3.23648600 1.62684300 H 3.91003400 -3.21527900 -0.14502900 H 5.33626300 -2.69973600 0.79366000 C 4.34674600 -0.18455900 2.23402200 H 3.91811900 -0.60540700 3.14668100 H 5.42975500 -0.34100400 2.23652200 H 4.14038900 0.88809200 2.20422200 C 4.42418600 -0.15695300 -0.66034000 H 5.49756100 -0.36888000 -0.63963700 H 4.00053300 -0.50981000 -1.60289300 H 4.27397600 0.92210900 -0.58619900

S74

C 2.57434900 2.86688200 -3.64444900 C 3.01864800 3.77067400 -2.68063100 C 2.59179900 3.68257800 -1.34536100 C 1.74120200 2.63104300 -1.02172900 C 1.28556900 1.71155400 -1.96548300 C 1.70247700 1.83668000 -3.29161300 H 2.91072100 2.97098800 -4.67167600 H 3.69625500 4.56510800 -2.96538300 H 0.61329600 0.91151300 -1.67309200 H 1.34439900 1.13419200 -4.03885800 C 3.04015100 4.67572400 -0.22600400 C 4.51284400 4.30514000 0.15681900 C 2.99557100 6.14216500 -0.77376300 O 2.25592700 4.62977200 0.85972500 I 1.11866000 2.37771800 1.02244700 C -0.78922100 -0.83388600 0.64001500 C -2.01250600 -0.50123500 0.34804200 C -1.99891900 -1.07372900 1.84737100 C -2.04113100 -0.12595300 2.90583100 C -2.41033700 -2.41369700 2.09477100 C -2.47755900 -0.51258200 4.16770400 H -1.72666000 0.89386600 2.70936500 C -2.83711500 -2.78351400 3.35749700 H -2.35896300 -3.13651000 1.28663900 C -2.87157000 -1.83491500 4.39650600 H -2.50694300 0.21126700 4.97590300 H -3.14036300 -3.80770200 3.55043900 H -3.20546600 -2.13424200 5.38514600 F 5.00979800 5.12211200 1.09165400 F 4.53751800 3.03888500 0.67316900 F 5.37544500 4.30138600 -0.88697800 F 1.78619400 6.39575300 -1.31187300 F 3.92404500 6.40149900 -1.73735100 F 3.20588300 7.02453100 0.20915100 C -5.77302700 3.69835800 -2.56524600 C -5.39687900 2.43392500 -2.12646800 C -4.22576700 2.25293300 -1.36706700 C -3.42702100 3.37837600 -1.06256700 C -3.79554200 4.64502400 -1.49574300 C -4.96593200 4.78623000 -2.23990600 H -6.66811800 3.85492600 -3.15666800 H -6.00756200 1.57390300 -2.38488400 H -2.51555100 3.24989400 -0.48816100 H -3.19160600 5.51728500 -1.27156900

S75

C -3.80300700 0.95430200 -0.89908700 C -2.94929600 0.25635100 -0.30436000 F -5.32546400 6.00476000 -2.65950600 C -8.35012000 0.00512200 -0.84592000 C -7.98635500 -2.21781800 -1.38748400 C -10.26003800 -1.40946900 -1.14374600 H -7.91267900 0.97531500 -0.62676300 H -11.33257200 -1.58014700 -1.16241600 C -5.28838000 -5.34990800 -2.20364900 C -6.64116600 -5.61710300 -2.24960200 C -7.56896600 -4.58723100 -1.97588100 C -7.05610100 -3.29972700 -1.66084700 H -4.55099500 -6.11676800 -2.41287200 H -7.00488500 -6.61052800 -2.49578100 C -9.38210000 -2.48123500 -1.42410600 C -9.85708900 -3.79743700 -1.74000100 H -10.92880300 -3.96993300 -1.76311800 C -8.98614400 -4.80814200 -2.00815100 H -9.34933400 -5.80210300 -2.25084200 C -9.74638600 -0.16310500 -0.85054400 H -10.39272100 0.67889400 -0.62907900 C -4.87076100 -4.04878300 -1.87673800 H -3.81316400 -3.80598500 -1.83227900 N -7.50022900 -0.98263600 -1.10646200 N -5.71935200 -3.05868800 -1.61112000 Ag -5.10469500 -0.87818100 -1.11692000

TS13 C 4.47651100 -2.18580100 -0.07522400 C 3.47371400 -2.96925000 -0.64802200 C 2.19836300 -2.43282800 -0.87148900 C 1.98360800 -1.11887200 -0.47295400 C 2.95196100 -0.31252000 0.10359100 C 4.22204800 -0.86496200 0.29597300 H 5.46282400 -2.61205500 0.07783500 H 3.67997000 -3.99348800 -0.93111400 H 2.74025500 0.71416200 0.37765400 H 5.00629100 -0.24982800 0.72538500 C 1.01379400 -3.20466300 -1.47828900 C 1.42637800 -3.91484300 -2.79951100 C 0.49639900 -4.23810300 -0.43347700 O -0.02327500 -2.35625000 -1.80952300 I -0.01035700 -0.43906500 -0.83738600 C 0.31571100 1.38384500 0.26775100

S76

C -0.05933500 2.12653500 1.23555400 C -0.27448000 3.48813900 1.69308200 C -0.43599700 3.78560900 3.05845500 C -0.34610100 4.53156700 0.74746000 C -0.65162000 5.09688800 3.47393500 H -0.38814600 2.98516600 3.79126200 C -0.57083100 5.83863700 1.17224800 H -0.20632200 4.30098500 -0.30253300 C -0.72206100 6.12589500 2.53198100 H -0.76921400 5.31556400 4.53068200 H -0.62515400 6.63751600 0.43882900 H -0.89607900 7.14749000 2.85594100 F 0.36255100 -4.45801200 -3.40917500 F 1.96770900 -3.01427500 -3.64389200 F 2.33145100 -4.89600100 -2.60359500 F 0.09522600 -3.56515900 0.68588500 F 1.44292400 -5.11261100 -0.04746300 F -0.55382900 -4.92602800 -0.88471700 P -0.40809400 -1.45416600 4.02135400 Au -0.21750400 0.37169700 2.56922500 C -1.81778600 -2.55175300 3.59984000 H -2.74988300 -1.98197100 3.60890200 H -1.66306500 -2.96167700 2.59878400 H -1.88799700 -3.37381400 4.31866800 C -0.63662800 -0.99530100 5.78333600 H -1.54666400 -0.40035300 5.89324500 H -0.71521000 -1.89230800 6.40487300 H 0.21340400 -0.39691300 6.12020400 C 1.06885200 -2.54277600 3.96877800 H 0.95558500 -3.37562900 4.66964400 H 1.18056800 -2.93632900 2.95574800 H 1.96253500 -1.96999100 4.22693900 C 4.64665000 4.56643800 0.91538600 C 3.43241900 4.24697700 0.31539700 C 3.36616600 3.30400800 -0.73358700 C 4.56636300 2.69778600 -1.16750000 C 5.78566700 3.01770800 -0.57789500 C 5.80632100 3.94678300 0.45880400 H 4.70913700 5.28998500 1.72095700 H 2.52139700 4.72920000 0.65242800 H 4.53028000 1.98152900 -1.98158400 H 6.71464000 2.56850400 -0.91236800 C 2.12505800 2.97563000 -1.35859900 C 1.06265200 2.69635200 -1.92783200

S77

F 6.98197000 4.25402700 1.03616000 C -2.40727600 4.21555300 -5.07803900 C -2.37330800 2.04481800 -5.88855400 C -3.81869200 3.68676900 -6.93901200 H -2.02135400 4.92494800 -4.35215400 H -4.55180400 3.95769600 -7.69358400 C -0.85883600 -1.87125600 -5.65636200 C -1.79090500 -1.58958900 -6.63263100 C -2.31632200 -0.28097400 -6.73929000 C -1.85106200 0.69179300 -5.81388300 H -0.43938200 -2.86285400 -5.52997800 H -2.13077600 -2.35826400 -7.32116900 C -3.33290000 2.36147900 -6.88849100 C -3.77452000 1.34897700 -7.80413900 H -4.50786800 1.61861000 -8.55828000 C -3.28676600 0.08021100 -7.73207500 H -3.62437500 -0.68204300 -8.42816800 C -3.35606400 4.61883700 -6.03313600 H -3.70630100 5.64499100 -6.04545500 C -0.45324100 -0.83483300 -4.79333800 H 0.27552000 -1.03750800 -4.01637100 N -1.93086900 2.97538500 -5.00305100 N -0.93280400 0.40043500 -4.86210100 Ag -0.33456200 2.39954600 -3.43475600

TS13' C 3.78880100 1.45085500 1.59715900 C 3.48251000 1.62767200 0.24779900 C 2.77553400 2.76155900 -0.17501900 C 2.37740100 3.66334300 0.80261900 C 2.65727500 3.51754600 2.15312600 C 3.38383200 2.38985300 2.54710900 H 4.35405100 0.57679100 1.90477100 H 3.80461600 0.89730700 -0.48329700 H 2.33186300 4.26074600 2.87236500 H 3.63484400 2.25589600 3.59473600 C 2.39011000 3.06609900 -1.63338100 C 3.61049200 2.88374000 -2.58113100 C 1.21828000 2.12812100 -2.05195600 O 1.97856900 4.37648500 -1.77566700 I 1.30214800 5.33571000 0.01153400 C 0.87869200 6.10306800 1.96989700 C 1.01330600 7.07415400 2.80164100 C 2.09382100 8.07206200 2.95175900

S78

C 3.38520100 7.80275300 2.45780000 C 1.85380500 9.31017000 3.57204900 C 4.39901900 8.74926900 2.57479900 H 3.59328200 6.84561900 1.99028000 C 2.86796500 10.26117200 3.67297100 H 0.86324600 9.52468100 3.96098600 C 4.14326900 9.98348700 3.17832800 H 5.38980200 8.52454500 2.19163400 H 2.66252100 11.21751100 4.14429400 H 4.93483000 10.72135800 3.26543000 F 3.33429300 3.32159700 -3.81122000 F 4.65917100 3.57796600 -2.10793500 F 3.98503500 1.58506400 -2.68127700 F 0.14342600 2.39189400 -1.26635700 F 1.51698600 0.82309800 -1.89315600 F 0.85341500 2.32115800 -3.32248900 P -2.42888100 7.17892400 5.66220600 Au -0.65823800 7.06530500 4.13962400 C -2.98661200 8.88308200 6.06382800 H -2.16302100 9.44218800 6.51468500 H -3.28866900 9.39415800 5.14632000 H -3.83166200 8.86107600 6.75861800 C -2.06234700 6.41331400 7.29364700 H -1.21405600 6.92442500 7.75546400 H -2.93039500 6.48296100 7.95624500 H -1.80121700 5.36157400 7.15196200 C -3.93500000 6.31220600 5.06539500 H -4.71578200 6.31565700 5.83204100 H -4.30981700 6.80862000 4.16694100 H -3.67930400 5.28343600 4.80089300 C -3.81492100 7.72444000 -0.17148100 C -3.11005400 7.07478600 0.83497100 C -2.49165200 5.82664600 0.59961200 C -2.60236200 5.24888400 -0.68676200 C -3.30721600 5.89201600 -1.69762800 C -3.90464100 7.12021500 -1.42374100 H -4.29285900 8.68397000 -0.00719400 H -3.02035500 7.53116800 1.81570700 H -2.12353300 4.29494800 -0.88275800 H -3.40053800 5.46104700 -2.68830100 C -1.76286100 5.15801900 1.62238100 C -1.09151000 4.54132000 2.46411900 F -4.58731800 7.74329100 -2.39630800 C -1.38488700 -0.11582000 2.92579200

S79

C -0.18417700 0.01748300 4.89361200 C -0.98238500 -2.14275700 4.14242200 H -1.80823500 0.41375500 2.07639500 H -1.07658000 -3.21701700 4.27365000 C 1.90375400 2.38285800 7.68111900 C 1.81353400 1.02469900 7.90957600 C 1.11741800 0.20634500 6.99279200 C 0.53130400 0.83263500 5.85887300 H 2.43372700 3.03835200 8.36338000 H 2.27255600 0.57462300 8.78529400 C -0.28197700 -1.38333300 5.10732900 C 0.32008700 -1.97509500 6.26753500 H 0.22967100 -3.04806900 6.40881200 C 0.99198400 -1.21194900 7.17273100 H 1.44718600 -1.66439700 8.04861300 C -1.53528800 -1.51081400 3.04768800 H -2.07721500 -2.06445300 2.28876900 C 1.29030000 2.91457900 6.53373300 H 1.34262300 3.97950000 6.32521800 N -0.73423000 0.62280200 3.81536800 N 0.62567500 2.17205600 5.65141800 Ag -0.40378300 3.08404400 3.76886600

TS14 C -1.22755400 0.40139100 -0.43798100 C -0.07921100 0.88408000 -0.13431000 Au -3.17610300 -0.07821900 -0.32570200 P -5.46538000 -0.49037900 -0.00426000 C -6.34318700 0.99330700 0.63068500 H -6.27846400 1.79709900 -0.10724300 H -7.39554800 0.76819200 0.82784600 H -5.86167800 1.33322700 1.55089100 C -5.81287300 -1.80585800 1.23131400 H -6.89086600 -1.93185600 1.36916100 H -5.37950400 -2.75098000 0.89475800 H -5.35717300 -1.53605700 2.18720300 C -6.39435800 -0.99806900 -1.50714900 H -7.45383800 -1.14650700 -1.27773300 H -6.29635800 -0.22729800 -2.27549000 H -5.97484700 -1.92821800 -1.89848000 C -2.62581100 5.81525300 0.87872400 C -2.70332700 5.30930600 2.17644500 C -2.13749100 4.06529800 2.48510100 C -1.52975900 3.36842400 1.44713100

S80

C -1.44355100 3.83347700 0.14329800 C -2.00082700 5.08598700 -0.13310100 H -3.05768200 6.78642900 0.65941000 H -3.19286900 5.88081800 2.95470400 H -0.96864700 3.25672700 -0.64029500 H -1.94025400 5.48010800 -1.14248900 C -2.18298400 3.40040300 3.86774000 C -1.75200000 4.39323700 4.98643900 C -3.62430100 2.86692800 4.12801300 O -1.29853200 2.33455800 3.94605500 I -0.73705900 1.47793200 2.07620500 F -1.61761300 3.76747500 6.15824800 F -0.57593700 4.95384600 4.66467800 F -2.65687700 5.38643600 5.15143900 F -3.91962600 1.92554900 3.18848100 F -4.56063200 3.82846500 4.03186800 F -3.73697000 2.28819900 5.32575700 C 1.30244200 1.10869800 -0.54295400 C 1.88100400 0.25491900 -1.50348600 C 2.07355100 2.15454200 -0.00616600 C 3.19719000 0.45511900 -1.91238400 H 1.28466400 -0.54296900 -1.92916300 C 3.38723500 2.35053100 -0.42651200 H 1.64648300 2.82089200 0.73593200 C 3.95446500 1.50099100 -1.37790000 H 3.63327500 -0.20999000 -2.65180500 H 3.96821200 3.16522500 -0.00568900 H 4.98073800 1.65085700 -1.69878300 C -2.84379500 3.78447300 -4.12785500 C -2.70418500 2.44432600 -3.78078200 C -1.42964100 1.87742600 -3.56324300 C -0.29189200 2.69959500 -3.71821000 C -0.42251500 4.04206200 -4.06217100 C -1.69816000 4.56496900 -4.25862300 H -3.81719500 4.23009400 -4.30217200 H -3.58284600 1.81604900 -3.67873800 H 0.69355700 2.27348500 -3.56379500 H 0.44326200 4.68352200 -4.18631800 C -1.29964700 0.50894600 -3.18437600 C -1.19838200 -0.67929000 -2.85336300 F -1.82845400 5.86531600 -4.58106600 C -0.50178500 -4.86714500 -0.30126100 C -0.76239300 -5.91190500 -2.35143600 C -0.30102100 -7.25292500 -0.38364000

S81

H -0.48715400 -3.93281700 0.25205800 H -0.13084200 -8.21721200 0.08683900 C -1.47560500 -5.60687900 -6.48150400 C -1.27301200 -6.86252800 -5.94659100 C -1.03272100 -7.00066400 -4.56048400 C -1.01268800 -5.81515600 -3.77817000 H -1.66019700 -5.46656400 -7.54099800 H -1.29386300 -7.74779200 -6.57593300 C -0.54647700 -7.19213700 -1.77325300 C -0.57923600 -8.36564600 -2.59892500 H -0.41103700 -9.33127600 -2.13151600 C -0.81196700 -8.27388600 -3.93711900 H -0.83289300 -9.16559700 -4.55667500 C -0.27753700 -6.08875200 0.35683300 H -0.08857900 -6.09984100 1.42457300 C -1.43825400 -4.49236400 -5.62129700 H -1.59337300 -3.48887300 -6.00921800 N -0.73751200 -4.77547100 -1.60763800 N -1.21629200 -4.59099100 -4.31722100 Ag -1.06116200 -2.73072800 -2.65299100

TS14' C -2.04223200 -0.25017500 0.63956500 C -0.84296700 0.17909200 0.83261500 Au -3.98339400 -0.68411500 0.72631100 P -6.27299600 -1.16698900 0.98681700 C -7.38062900 0.28667200 0.79713600 H -7.24594800 0.72204200 -0.19605900 H -8.42752600 -0.00358300 0.92663500 H -7.12075100 1.04281500 1.54209100 C -6.68647700 -1.86612100 2.63443500 H -7.75599700 -2.08615500 2.70271900 H -6.11759900 -2.78559700 2.79289700 H -6.41409700 -1.15205200 3.41555400 C -6.89480000 -2.40552800 -0.22029100 H -7.94613600 -2.64023700 -0.02878500 H -6.79106100 -2.00948200 -1.23356400 H -6.29716200 -3.31751100 -0.14605300 C 4.78964800 -0.40011200 1.83341300 C 4.81368900 -0.23657200 0.44907500 C 3.61970800 -0.20360100 -0.28257300 C 2.42377700 -0.29886300 0.42737300 C 2.37120600 -0.48317000 1.80346000 C 3.57655700 -0.53263400 2.50803100

S82

H 5.72461000 -0.43421100 2.38321500 H 5.75919100 -0.15182500 -0.07107400 H 1.43038500 -0.58109300 2.32822300 H 3.55799400 -0.67725200 3.58357800 C 3.54887000 -0.07139500 -1.80954300 C 3.89098100 1.39159600 -2.21536400 C 4.51706200 -1.07541400 -2.50434800 O 2.28160100 -0.37746200 -2.28236900 I 0.68650100 -0.24659000 -0.83441100 F 3.88420000 1.54591000 -3.55550900 F 2.95404400 2.22345000 -1.70871400 F 5.08842000 1.79711800 -1.76275500 F 4.31760400 -2.30939900 -2.01851000 F 5.81523200 -0.75031800 -2.30141400 F 4.31056000 -1.10362900 -3.82583500 C -0.48985100 1.11405800 1.93657900 C 0.20780000 2.30485100 1.67897500 C -0.88191100 0.81619800 3.25399600 C 0.50282400 3.18102500 2.72196700 H 0.52093600 2.54436700 0.66785000 C -0.57951600 1.69779300 4.29142400 H -1.41083300 -0.10960800 3.45632800 C 0.11214300 2.88175800 4.02936000 H 1.04394400 4.09846200 2.51162400 H -0.88440300 1.45654200 5.30530100 H 0.34941300 3.56539800 4.83850200 C -3.79475200 -5.80672300 -0.66972500 C -3.54040500 -4.56917300 -1.25295200 C -2.56365100 -3.70135900 -0.71678500 C -1.84788400 -4.11745000 0.42548000 C -2.10218300 -5.35045800 1.01920900 C -3.07275800 -6.17755300 0.46214200 H -4.53139700 -6.48845400 -1.08095100 H -4.08378600 -4.26770700 -2.14255800 H -1.08988800 -3.46401400 0.84348700 H -1.55714700 -5.68158300 1.89640600 C -2.31083400 -2.43523700 -1.32782100 C -2.11246100 -1.35789500 -1.90488300 F -3.32110500 -7.36929800 1.03199100 C -4.67252200 1.17623600 -4.94870500 C -2.72399800 2.15531900 -5.70999900 C -4.83843500 2.79419000 -6.70783500 H -5.13062000 0.46784100 -4.26304800 H -5.41102000 3.37915000 -7.42210100

S83

C 1.46864200 2.46325000 -5.51502900 C 0.79519200 3.24653800 -6.42730900 C -0.61256800 3.16325300 -6.51437900 C -1.27830400 2.26722100 -5.63645200 H 2.54644300 2.49865600 -5.41478300 H 1.33057000 3.92646700 -7.08410300 C -3.43413500 2.94145500 -6.65809700 C -2.72311900 3.83888600 -7.52169600 H -3.28863200 4.43022600 -8.23571100 C -1.36805500 3.94483800 -7.45116400 H -0.83168500 4.62311400 -8.10812000 C -5.46305000 1.90837800 -5.85395800 H -6.53856600 1.76920900 -5.87148500 C 0.73003400 1.59824900 -4.68674600 H 1.24377800 0.96432900 -3.96977800 N -3.35357600 1.29488400 -4.87508400 N -0.59838800 1.50647500 -4.73779300 Ag -1.79902400 0.11379400 -3.33835000

TS15 C 1.03698200 5.65381100 -1.51252300 C 1.01977700 4.48616700 -0.74988400 C 0.86057000 4.54474800 0.64311100 C 0.73856100 5.80227500 1.22193900 C 0.72254000 6.98095100 0.48486800 C 0.88003100 6.89811700 -0.90140100 H 1.16329700 5.58724100 -2.58858600 H 1.12524500 3.52414200 -1.23382100 H 0.58372900 7.93805900 0.97312000 H 0.87532900 7.80726000 -1.49510900 C 0.77086200 3.30395700 1.55723200 C -0.46259000 2.44960300 1.13600500 C 2.08166500 2.47026200 1.44737900 O 0.60386000 3.64228800 2.87105800 I 0.52074800 5.78648700 3.35623400 C 0.56608400 7.94719800 3.44351000 C -0.33545200 8.70302500 3.96021900 C -0.67905600 10.06862200 4.31541000 C -1.66367400 10.77430300 3.60033900 C -0.00333200 10.70893500 5.37144300 C -1.95061700 12.09754700 3.92387900 H -2.19919900 10.27435700 2.79985000 C -0.29741100 12.03447500 5.68944100 H 0.74856400 10.16194700 5.93114400

S84

C -1.26956300 12.73131800 4.96801600 H -2.70865100 12.63624200 3.36346000 H 0.23017000 12.52108900 6.50441600 H -1.49940500 13.76212300 5.22004300 F -0.64479100 1.40982700 1.95017400 F -1.57887600 3.22816800 1.20488800 F -0.38729800 1.98021900 -0.12804000 F 3.13576000 3.25420300 1.78901800 F 2.31673000 2.01007600 0.19824300 F 2.06852000 1.42172500 2.27270100 C 4.15804600 11.55625200 2.95949700 C 5.48309500 9.73963600 2.38529300 C 6.46785100 11.95667600 2.47355500 H 3.17304600 11.91325000 3.24533500 H 7.32449200 12.61621800 2.36749200 C 5.85489100 5.60544200 1.69207500 C 6.97589300 6.39580000 1.54826300 C 6.88293700 7.78858000 1.77443700 C 5.61548400 8.31197200 2.14739700 H 5.88329400 4.53430100 1.52564100 H 7.93132100 5.96488400 1.26252900 C 6.62551600 10.57293400 2.23737300 C 7.88654600 10.00222200 1.85990300 H 8.74207500 10.66264500 1.75538900 C 8.01021800 8.66514300 1.63805000 H 8.96722600 8.23837900 1.35288100 C 5.23253100 12.45292100 2.83563700 H 5.07811800 13.50941700 3.02450500 C 4.64312600 6.21665300 2.06559000 H 3.74718800 5.61550900 2.18148600 N 4.27405800 10.24807900 2.74277300 N 4.52523400 7.52003200 2.28650400 Ag 2.50236200 8.79100200 2.97414600 P -4.20310600 6.02840200 1.08066800 Au -3.05628000 6.95409000 2.91260900 C -5.64779900 7.01981200 0.52334900 H -6.34736700 7.14580100 1.35342000 H -5.31117400 8.00906800 0.20330100 H -6.15965600 6.52635100 -0.30835200 C -4.88121600 4.35943700 1.44342900 H -5.53360900 4.40689100 2.31866700 H -5.44915700 3.98013900 0.58844200 H -4.05449300 3.67829300 1.65803000 C -3.18423900 5.78502800 -0.42974300

S85

H -3.79634800 5.38930400 -1.24597300 H -2.74062700 6.73500600 -0.73619400 H -2.38292600 5.07848000 -0.20474700 C -2.12781100 9.15911900 9.23698100 C -2.29071600 9.00793300 7.86630900 C -1.80999300 7.85234000 7.20627600 C -1.16202700 6.85033000 7.96613300 C -0.99838200 6.99526800 9.33679900 C -1.48352200 8.14975400 9.95032000 H -2.49163400 10.03530900 9.76197100 H -2.79129500 9.77686200 7.28825700 H -0.79979000 5.95731800 7.46784700 H -0.50909500 6.23637400 9.93705200 C -1.98434900 7.70382200 5.81076600 C -2.12466400 7.62604100 4.57955600 F -1.32497600 8.29318800 11.27307000

21 C -0.34000400 2.08379200 -4.75216000 C -0.53876800 0.70960000 -4.88586700 C -0.53461500 -0.12866300 -3.76140000 C -0.28929000 0.46719200 -2.52957000 C -0.09803800 1.83367200 -2.35996600 C -0.12970200 2.64874800 -3.49432800 H -0.35980600 2.71446200 -5.63540000 H -0.71461900 0.28422200 -5.86588300 H 0.06968500 2.25382500 -1.37550000 H 0.00668900 3.72052900 -3.38713400 C -0.79802100 -1.65507600 -3.81148100 C -2.05495000 -1.95019300 -4.68400600 C 0.45046400 -2.35953600 -4.42700800 O -1.03400100 -2.15926700 -2.56980900 I -0.18217400 -0.86635700 -0.84670100 C 0.54996800 0.63403000 0.54514200 C -0.19926400 0.83898000 1.65695500 C 0.30327800 1.78049700 2.72382900 C 0.51646500 1.33381500 4.03621800 C 0.56338800 3.12416800 2.41503400 C 0.99948800 2.20537900 5.01275900 H 0.31937800 0.29583200 4.28910700 C 1.03538500 3.99892900 3.39601400 H 0.38203000 3.48172500 1.40633400 C 1.25922100 3.54105600 4.69661000 H 1.17279200 1.84112600 6.02109900

S86

H 1.21426900 5.04104700 3.14623000 H 1.62358000 4.22140400 5.46051500 F -2.44740900 -3.22491600 -4.55003200 F -3.08636500 -1.16517500 -4.28609000 F -1.86552100 -1.72134000 -6.00216500 F 1.51341000 -2.18017600 -3.59881300 F 0.80562000 -1.86787600 -5.63305500 F 0.26102600 -3.67811400 -4.55939700 P -4.04455600 -2.82362200 -0.22602100 Au -2.79763700 -1.22655100 0.97460800 C -5.30563600 -3.67283800 0.80693500 H -4.81541600 -4.18105900 1.64077900 H -6.00934700 -2.93997700 1.20868000 H -5.85176400 -4.40844600 0.20851000 C -3.01309500 -4.14926700 -0.95418100 H -2.44636800 -4.65052100 -0.16532200 H -3.65429300 -4.88029100 -1.45676000 H -2.32048300 -3.70289500 -1.67667900 C -4.96760700 -2.09023900 -1.62874500 H -5.56544400 -2.85991800 -2.12666900 H -5.62635300 -1.29650600 -1.26860500 H -4.25686600 -1.67398200 -2.34465900 C -5.32320500 1.46351200 4.87437800 C -4.36807000 1.36674400 3.87156400 C -3.43264300 0.30802600 3.87638100 C -3.47923100 -0.65523500 4.90880100 C -4.43284800 -0.56242600 5.91295000 C -5.34019900 0.49644600 5.87891900 H -6.04907800 2.26852500 4.89459300 H -4.33186200 2.10744300 3.08000500 H -2.76148300 -1.46871200 4.91219800 H -4.48661600 -1.28709900 6.71753600 C -2.42936400 0.24031800 2.86876900 C -1.50801300 0.27618900 2.01968200 F -6.26068500 0.58611400 6.84433300 C 4.67462700 3.24897600 1.58648800 C 5.52019800 2.37221400 -0.38633500 C 6.91219600 3.83336500 0.96019200 H 3.83082000 3.31582500 2.26734400 H 7.85088400 4.35269700 1.13173800 C 4.97309800 -0.03327300 -3.79071700 C 6.18458700 0.60646800 -3.63209100 C 6.39931400 1.42247400 -2.49817100 C 5.33461300 1.54336100 -1.56481000

S87

H 4.77409200 -0.66874100 -4.64673600 H 6.97828300 0.49187400 -4.36503900 C 6.76184800 3.03788200 -0.19734400 C 7.81021700 2.88851900 -1.16560600 H 8.74835100 3.40869600 -0.99645700 C 7.63582800 2.11336400 -2.27070300 H 8.43281600 2.00340700 -3.00024400 C 5.86842300 3.94086100 1.85586700 H 5.95186300 4.54309900 2.75378900 C 3.97885300 0.14922300 -2.81011400 H 3.01755600 -0.34534600 -2.91227500 N 4.50368100 2.49116900 0.50626300 N 4.15027700 0.90929300 -1.73562200 Ag 2.51857000 1.34440100 0.13843800

TS16 C -0.29870100 6.89198000 -1.38376500 C -0.34952700 5.66004900 -0.73400400 C 0.31041400 5.44424100 0.48927600 C 1.05018000 6.50678500 1.00295900 C 1.10925600 7.75062600 0.37375300 C 0.41974600 7.94790400 -0.82273200 H -0.81208100 7.02043200 -2.33211700 H -0.89665300 4.84351300 -1.18562300 H 1.68125700 8.56018700 0.81431000 H 0.46110000 8.91475900 -1.31611800 C 0.25762400 4.08186900 1.25283500 C -1.23835800 3.68398800 1.48577800 C 0.94917600 2.99657000 0.36272400 O 0.85467100 4.12347600 2.45302800 I 2.27749900 6.20935800 2.74567100 C 1.66331700 9.32858600 3.57292600 C 0.45541100 9.24339800 4.12296700 C -0.18607900 10.58657600 4.35963500 C -0.72644900 10.89224600 5.61941500 C -0.22612600 11.54629600 3.33688100 C -1.30764600 12.13801500 5.84438800 H -0.68859500 10.15509300 6.41588200 C -0.79958200 12.79680300 3.57333900 H 0.17982400 11.30151100 2.36111400 C -1.34148200 13.09431300 4.82413000 H -1.72888200 12.36685700 6.81871800 H -0.82771600 13.53462000 2.77725000 H -1.79131300 14.06561900 5.00566300

S88

F -1.34550000 2.53325500 2.15542600 F -1.85260700 4.64409500 2.24861500 F -2.00049200 3.56796600 0.36666200 F 2.21341400 3.37897500 0.09716800 F 0.32809100 2.79958500 -0.83041100 F 0.99463800 1.81209500 0.98563600 P -4.13099600 7.17990100 2.27852600 Au -2.18152700 7.53185100 3.50397800 C -5.32372100 8.57127800 2.37303600 H -5.59170100 8.75503600 3.41628900 H -4.86547900 9.47700300 1.96837800 H -6.22823100 8.33880800 1.80298500 C -5.03413800 5.69659200 2.86906900 H -5.31853100 5.82674400 3.91591000 H -5.93211700 5.53327300 2.26555900 H -4.37318400 4.83135700 2.78647100 C -3.83453200 6.88858900 0.49430400 H -4.78738400 6.76803600 -0.03018800 H -3.28407600 7.72885400 0.06577400 H -3.23569400 5.98374300 0.37742500 C -1.36227000 4.70536000 7.95049300 C -1.16768300 5.86452500 7.21544900 C -0.66257300 5.79221000 5.89570700 C -0.36654800 4.53509000 5.31407900 C -0.57070400 3.37716500 6.05341700 C -1.05948800 3.47894700 7.35458600 H -1.74084500 4.72850600 8.96607300 H -1.39712900 6.83141800 7.65118200 H 0.00656200 4.46489500 4.29090700 H -0.35547300 2.40150700 5.63210900 C -0.44371700 6.98983400 5.16518400 C -0.24698900 8.04798500 4.53774800 F -1.25133300 2.36160100 8.06412500 C 5.87825900 9.27877800 5.34932100 C 6.76413200 9.26566900 3.21417700 C 8.24837800 9.54001200 5.11056400 H 4.98880000 9.20996400 5.96989200 H 9.24420200 9.67604600 5.52271200 C 6.15785000 8.93317200 -0.93753800 C 7.44629800 9.10328400 -0.47422600 C 7.67948200 9.22401100 0.91351000 C 6.55559700 9.16549000 1.78126800 H 5.94441000 8.83051400 -1.99564200 H 8.28615700 9.14204900 -1.16203800

S89

C 8.08386600 9.44199000 3.71070000 C 9.18991500 9.50878000 2.79941600 H 10.18824800 9.64339200 3.20489500 C 8.99591100 9.39999200 1.45672200 H 9.83638800 9.44487800 0.77067800 C 7.14456000 9.46067100 5.93470100 H 7.23669000 9.53255100 7.01284200 C 5.10656300 8.89489000 -0.00591000 H 4.08207300 8.75741700 -0.33922300 N 5.69164200 9.18189200 4.03852300 N 5.29261500 9.01278900 1.30587800 Ag 3.56190300 8.91634500 2.85953300

22 C -1.25325000 -0.21398000 -4.30822800 C -1.29114600 -1.45234900 -3.66997000 C -0.57260500 -1.69392500 -2.48534400 C 0.21301800 -0.65064100 -1.99998100 C 0.26094100 0.59810900 -2.61929600 C -0.48763700 0.82240900 -3.77452800 H -1.81298300 -0.06571700 -5.22698300 H -1.87472800 -2.25457900 -4.10107800 H 0.87221500 1.39247100 -2.20382300 H -0.45367400 1.79392600 -4.25902200 C -0.61317900 -3.06429000 -1.73527500 C -2.10337600 -3.44365300 -1.44116400 C 0.02312100 -4.14911100 -2.66605400 O 0.03369000 -3.04629300 -0.56043800 I 1.53376900 -0.99341500 -0.33525000 C 0.68163500 2.41561200 0.61676600 C -0.54236700 2.33033100 1.12782100 C -1.29578400 3.61664300 1.30150800 C -2.03423000 3.84507400 2.47360800 C -1.24453000 4.60984400 0.31079800 C -2.71493300 5.04878700 2.64600000 H -2.06928300 3.08274900 3.24610000 C -1.91881600 5.81708300 0.49586500 H -0.69085400 4.42368300 -0.60361400 C -2.65541900 6.03874200 1.66056100 H -3.28762000 5.21733500 3.55308600 H -1.87576300 6.58019700 -0.27528200 H -3.18469600 6.97634400 1.79998900 F -2.19841100 -4.59713800 -0.77519800 F -2.67117100 -2.48008900 -0.64661100

S90

F -2.91563900 -3.54173100 -2.52693300 F 1.28214900 -3.78438200 -2.97696400 F -0.64854800 -4.31923500 -3.83556500 F 0.07280700 -5.34254900 -2.06061800 P -5.04374500 -0.03766800 -0.54621800 Au -3.06967400 0.42482700 0.60147800 C -6.30509400 1.28683000 -0.39691800 H -6.54348700 1.44990100 0.65692900 H -5.91155200 2.21806600 -0.81173500 H -7.21641800 1.00833000 -0.93458100 C -5.84154600 -1.56947300 0.07160800 H -6.09163400 -1.45712100 1.12925000 H -6.75257700 -1.77847600 -0.49724700 H -5.13956500 -2.39827600 -0.04073300 C -4.80266700 -0.30541100 -2.34256100 H -5.76715500 -0.48400500 -2.82787200 H -4.32489700 0.56914200 -2.78946800 H -4.15476000 -1.17138800 -2.48852100 C -1.77350700 -2.30638900 5.03028200 C -1.69146700 -1.14587400 4.27662500 C -1.31097300 -1.20835800 2.91462700 C -1.02508100 -2.45775300 2.31260000 C -1.11638700 -3.61754200 3.07113600 C -1.48415400 -3.52521800 4.41218200 H -2.05598600 -2.29006400 6.07679600 H -1.91340600 -0.18521800 4.72972000 H -0.74176200 -2.52710400 1.26117000 H -0.90469800 -4.58630600 2.63252800 C -1.20979400 -0.00488900 2.16822200 C -1.13910600 1.07957800 1.55705900 F -1.56789800 -4.64377500 5.14017500 C 4.57928200 1.99194600 2.73648700 C 5.68520000 1.98622600 0.70716000 C 6.96817900 2.17581900 2.75519400 H 3.62733300 1.94290100 3.25866600 H 7.91856300 2.27065500 3.27272000 C 5.51725000 1.75307100 -3.49340200 C 6.75290300 1.87123600 -2.89116100 C 6.83917900 1.95670500 -1.48406700 C 5.62765200 1.91883200 -0.74180000 H 5.41536700 1.67915800 -4.57034600 H 7.66272500 1.89604500 -3.48405800 C 6.94996700 2.10828300 1.34398200 C 8.14843700 2.15401000 0.55683000

S91

H 9.10163600 2.24697700 1.06867100 C 8.09516200 2.07751700 -0.80087800 H 9.00479200 2.10686800 -1.39316300 C 5.78127400 2.11992500 3.45647500 H 5.76068500 2.16999100 4.53959800 C 4.37190500 1.72932700 -2.68003800 H 3.38562000 1.63009800 -3.12376500 N 4.52916400 1.92463900 1.41194100 N 4.41925000 1.81509400 -1.35357500 Ag 2.51250100 1.73903100 -0.01570100

23 C -0.80599200 -2.70576800 -5.22517200 C -0.85562500 -2.81318600 -3.83879500 C -1.22077000 -1.73600000 -3.00892700 C -1.50574300 -0.51015900 -3.64233000 C -1.45279700 -0.39903900 -5.03892600 C -1.11182800 -1.49077400 -5.83276200 H -0.53431200 -3.57164000 -5.82120500 H -0.60949700 -3.76512900 -3.38892800 H -1.68486200 0.55179800 -5.50480600 H -1.09042000 -1.38523700 -6.91340600 C -1.25835700 -1.93132700 -1.46082900 C -1.73973000 -3.37893500 -1.08006300 C 0.20799800 -1.76167700 -0.94346600 O -2.11003200 -1.05055300 -0.88804900 I -1.99747000 1.34690400 -2.69665700 C 1.76862800 0.73006200 1.18056500 C 0.75609300 0.83596300 1.98233200 C 1.60492700 1.54973100 3.05824600 C 1.70462400 2.95280400 3.05411400 C 2.17047700 0.80026700 4.10538000 C 2.32954900 3.60184600 4.11695100 H 1.28782500 3.51502800 2.22466900 C 2.78940200 1.45814400 5.16485100 H 2.10736600 -0.28283600 4.08244800 C 2.86788000 2.85544800 5.17050300 H 2.40425600 4.68472000 4.12167300 H 3.21639800 0.88546200 5.98202000 H 3.35714900 3.36390300 5.99587000 F -1.99484500 -3.45981000 0.24759700 F -2.89012200 -3.67254800 -1.71689700 F -0.85437300 -4.36906800 -1.34727500 F 0.58455800 -0.46296100 -1.09170900

S92

F 1.11607000 -2.50724700 -1.60770300 F 0.33963000 -2.05845200 0.36717900 C 6.55273100 1.33717600 0.58524100 C 6.16989700 0.69871900 -1.60804700 C 8.42355400 1.25364500 -0.91017000 H 6.13262100 1.52591500 1.56883600 H 9.48121900 1.37068100 -1.12844200 C 3.44942700 -0.51915800 -4.57057800 C 4.77817000 -0.39184400 -4.91756600 C 5.71905400 0.01554800 -3.94401500 C 5.23740500 0.27583000 -2.63460800 H 2.69938800 -0.82956800 -5.28954300 H 5.11392400 -0.59973900 -5.92957100 C 7.54460100 0.84020800 -1.93609500 C 7.99231200 0.56547300 -3.27131200 H 9.04813300 0.68021900 -3.49720500 C 7.11554900 0.16997700 -4.23501900 H 7.46016400 -0.03581600 -5.24402000 C 7.92945800 1.50326400 0.35394900 H 8.57765800 1.82168100 1.16276400 C 3.06390500 -0.24040100 -3.24605600 H 2.02879600 -0.33272500 -2.94037700 N 5.70026500 0.94927300 -0.35866700 N 3.92724400 0.14251700 -2.31066600 Ag 3.40356500 0.64096200 -0.06585000 P -4.62190400 -1.01538000 0.91877800 Au -2.27373400 -0.36832000 1.18471300 C -5.84113100 0.06251000 1.78225800 H -5.62408200 0.09905200 2.85236300 H -5.76710900 1.07805700 1.38411700 H -6.86132100 -0.30433800 1.63323000 C -4.99843800 -2.71437400 1.51776400 H -4.81394600 -2.78300400 2.59306400 H -6.04225500 -2.97412100 1.31601000 H -4.34052200 -3.42105000 1.00883100 C -5.16881900 -1.01089900 -0.83100300 H -6.20589200 -1.35162900 -0.90651800 H -5.08025000 -0.00076100 -1.23723400 H -4.50486400 -1.65888100 -1.40235200 C -3.84853200 0.47401700 5.98133100 C -3.27871900 0.13684300 4.75854100 C -2.25030600 0.91890400 4.20029800 C -1.80862100 2.06223600 4.89811800 C -2.37971200 2.41358700 6.11602300

S93

C -3.39154000 1.61266100 6.64027900 H -4.63274900 -0.12523100 6.43043400 H -3.60970700 -0.75287400 4.23330500 H -1.01983400 2.67507700 4.47522400 H -2.05763300 3.29336100 6.66201200 C -1.63179500 0.56278200 2.94687200 C -0.62323200 0.54118600 2.15097000 F -3.94278900 1.94890600 7.81547100

TS17 C -0.22996500 5.45627400 -1.82848300 C -0.19295700 5.37237400 -0.44023300 C -0.57230100 6.44202100 0.39252200 C -0.96158200 7.63810600 -0.24238500 C -0.99546000 7.72599200 -1.64103200 C -0.64001800 6.63985800 -2.43607400 H 0.05825300 4.59679800 -2.42593100 H 0.13488800 4.44507600 0.00888500 H -1.30568800 8.65408200 -2.10731500 H -0.68560500 6.72618300 -3.51762800 C -0.52022500 6.27159400 1.94216000 C -0.87494500 4.80042200 2.36825800 C 0.95233800 6.55533200 2.39003100 O -1.41316600 7.09764600 2.53747600 I -1.49658900 9.48370200 0.70239600 C 2.51595700 9.04655200 4.72537400 C 1.37760700 9.00658800 5.30041800 C 2.39678800 9.81265800 6.30684600 C 2.33754600 11.22268500 6.32500200 C 2.90428400 9.11420700 7.42299000 C 2.78626900 11.91980100 7.44206900 H 1.94974600 11.74668100 5.45729300 C 3.34528400 9.81900900 8.53736600 H 2.94406000 8.03001200 7.39544300 C 3.28864600 11.21840400 8.54517700 H 2.75071700 13.00452200 7.45645000 H 3.73516400 9.28560100 9.39840900 H 3.63968100 11.76535400 9.41516000 F -1.06265300 4.72725200 3.70816300 F -2.03048300 4.40964600 1.79381900 F 0.06663900 3.87250400 2.07536400 F 1.23417400 7.87099700 2.22128300 F 1.87589300 5.86285600 1.69011300 F 1.15940200 6.27442300 3.69652700

S94

C 7.39683100 8.97907600 4.13889900 C 6.95443500 8.58033700 1.90251500 C 9.25612600 8.72473500 2.64947800 H 6.99523600 9.15251900 5.13330300 H 10.32245500 8.69373500 2.44435000 C 4.13123100 8.00771700 -1.15994400 C 5.46975300 7.96225200 -1.48880200 C 6.44356100 8.15116700 -0.48169100 C 5.98403500 8.38462300 0.84131100 H 3.35700400 7.86269400 -1.90518200 H 5.78836100 7.78142700 -2.51152000 C 8.33999700 8.53245600 1.59132100 C 8.76265400 8.29497900 0.24099200 H 9.82724700 8.26351200 0.02949000 C 7.85173500 8.11220600 -0.75402800 H 8.17672800 7.93219100 -1.77444200 C 8.78661200 8.94846900 3.92761600 H 9.46333200 9.09891800 4.76145900 C 3.76954300 8.24375600 0.17950100 H 2.72696800 8.27749300 0.47316000 N 6.50967500 8.80255700 3.16518800 N 4.66338000 8.42808600 1.14580600 Ag 4.15008700 8.83427100 3.42570000 P -3.89115400 6.95577100 4.38229600 Au -1.58929200 7.73582900 4.61548700 C -5.16051500 7.94773300 5.27370300 H -4.93570900 7.97987900 6.34222400 H -5.14864000 8.97177300 4.89118300 H -6.15888200 7.52403100 5.12752000 C -4.13464400 5.23193800 4.97526700 H -3.90785800 5.16864800 6.04273300 H -5.16511900 4.90414700 4.80704900 H -3.44939300 4.57432600 4.43702200 C -4.45483400 6.93889200 2.63901800 H -5.47900000 6.55921600 2.57326900 H -4.40590100 7.95086500 2.23062600 H -3.77154300 6.31522300 2.06339200 C -3.10526600 8.58975500 9.45605400 C -2.56028400 8.25457200 8.22142800 C -1.56256200 9.05263800 7.63146200 C -1.12609700 10.20982900 8.30974500 C -1.67176600 10.55835400 9.53991300 C -2.65389300 9.74156800 10.09556900 H -3.86589000 7.97872300 9.92919400

S95

H -2.88697000 7.35432300 7.71168400 H -0.36181400 10.83563800 7.86126000 H -1.35360600 11.44833200 10.07150300 C -0.96763000 8.70095000 6.36584800 C 0.03768400 8.71836100 5.56468200 F -3.18080900 10.07529900 11.28251400

24 C 1.97006100 -4.97421500 -2.53895000 C 1.28526400 -4.44705900 -1.44926400 C 0.50345200 -3.27697700 -1.53436200 C 0.41391400 -2.67483000 -2.80492100 C 1.09902000 -3.20397900 -3.90722100 C 1.88161200 -4.34733400 -3.77881700 H 2.55885100 -5.87777700 -2.41534300 H 1.35462300 -4.96645100 -0.50408700 H 1.01076900 -2.71944700 -4.87261100 H 2.40301400 -4.74348400 -4.64476400 C -0.23956500 -2.76351200 -0.26126900 C -1.57197100 -3.57966200 -0.14946300 C 0.59502000 -3.05792500 1.04239800 O -0.49870800 -1.42070700 -0.28747300 I -0.74196000 -0.94729300 -3.33457300 C 1.80398300 0.71228100 2.44559600 C 0.58584700 0.77685800 2.36928600 C 3.21516300 0.67052600 2.62070000 C 3.94326800 1.86596400 2.79537200 C 3.89276000 -0.56576300 2.65753700 C 5.31899900 1.82009000 3.00127400 H 3.41893000 2.81593800 2.77894900 C 5.26816200 -0.59717500 2.86876600 H 3.33013700 -1.48196600 2.52034200 C 5.98378900 0.59111800 3.04063600 H 5.87264900 2.74345600 3.14121700 H 5.78338200 -1.55220500 2.90707600 H 7.05560900 0.55964200 3.21136100 F -2.20022100 -3.36584600 1.03413000 F -2.43279100 -3.20444600 -1.12211400 F -1.39059400 -4.90432800 -0.26190900 F 1.88024500 -2.63715700 0.87953000 F 0.64723400 -4.35812100 1.40852400 F 0.09686100 -2.38621100 2.09104800 C 4.33757000 -1.27975300 -1.17579200 C 4.15041300 0.97116300 -1.67955000

S96

C 6.28393900 -0.14026400 -1.98523800 H 3.84178000 -2.17824200 -0.82067600 H 7.33022500 -0.11764300 -2.27686600 C 1.77319700 4.44116200 -1.90953700 C 3.09705100 4.52561600 -2.28835700 C 3.91865400 3.37867600 -2.21932400 C 3.33062200 2.16986700 -1.75501700 H 1.11522800 5.30221400 -1.95256400 H 3.51815300 5.46278600 -2.64133800 C 5.51574100 1.04283100 -2.06749500 C 6.06861600 2.28438800 -2.52681100 H 7.11462200 2.30956300 -2.81779000 C 5.30157300 3.40593900 -2.60044600 H 5.72320100 4.34318700 -2.95132200 C 5.69678400 -1.30577900 -1.53885100 H 6.25816000 -2.23080000 -1.46549400 C 1.28053500 3.20265600 -1.46139200 H 0.24246300 3.10180300 -1.15683600 N 3.59147800 -0.18364800 -1.24430100 N 2.02700600 2.10660200 -1.38478000 Ag 1.24478100 -0.05902500 -0.71630000 P -4.39256900 -0.61465500 -0.01134400 Au -2.22898900 -0.22175200 0.91832100 C -5.57171700 0.73325400 0.41664600 H -5.63842700 0.83772500 1.50202500 H -5.21151500 1.67834100 0.00213000 H -6.56555000 0.52008600 0.01096700 C -5.21714300 -2.13991600 0.59882100 H -5.29873500 -2.10215100 1.68797100 H -6.21757700 -2.23127600 0.16505000 H -4.61745200 -3.00847400 0.32678100 C -4.50674100 -0.71906200 -1.84145600 H -5.54342100 -0.89341300 -2.14596600 H -4.15622400 0.21788100 -2.28105900 H -3.87314200 -1.52879100 -2.20408900 C -5.05365000 1.71003900 4.70018700 C -4.02846700 1.07501400 4.00842900 C -3.03281700 1.82821200 3.35365000 C -3.08988300 3.23605700 3.40312300 C -4.11446100 3.87649900 4.09189100 C -5.08150700 3.10329600 4.72941300 H -5.82168700 1.14876300 5.22069200 H -3.98061700 -0.00883600 3.98253200 H -2.32425300 3.82031100 2.90382100

S97

H -4.17389300 4.95789300 4.14422200 C -1.94452400 1.18567700 2.67190800 C -0.77808300 0.85991900 2.33619100 F -6.07148100 3.71750000 5.39105300

TS15' C -4.85361700 0.13336200 2.41190200 C -5.33528600 -0.23736300 1.15613700 C -4.45825700 -0.70448600 0.16778900 C -3.10522300 -0.74612300 0.48146900 C -2.59466500 -0.39512700 1.72494200 C -3.49141200 0.04942300 2.70086800 H -5.54983500 0.47848700 3.16978000 H -6.39526100 -0.18071500 0.94406600 H -1.53469400 -0.47396100 1.93508600 H -3.12077600 0.31730700 3.68567700 C -4.88498600 -1.15980900 -1.24231300 C -6.08405500 -2.15051500 -1.15664600 C -5.27578100 0.09603800 -2.07815900 O -3.87253700 -1.82812600 -1.88527600 I -1.85628700 -1.43872800 -1.11147000 C -0.00519900 -0.67641300 -0.06695600 C 0.83868300 -1.62846700 0.16044800 C 1.05329700 -3.06624000 0.19301400 C 1.69029300 -3.73063900 -0.87094600 C 0.56508100 -3.81980300 1.27795900 C 1.82631600 -5.11635200 -0.85393000 H 2.06933700 -3.15151000 -1.70753800 C 0.70680900 -5.20582300 1.28963500 H 0.06678100 -3.31215000 2.09727800 C 1.33796100 -5.85633100 0.22656200 H 2.30904700 -5.62212700 -1.68463700 H 0.31805800 -5.77971300 2.12524100 H 1.44501600 -6.93663600 0.23744700 F -6.35046500 -2.68965600 -2.34958100 F -5.79248500 -3.14246200 -0.29871200 F -7.21901600 -1.54883700 -0.72010900 F -4.18066300 0.89553500 -2.21408800 F -6.23497600 0.84507900 -1.49432200 F -5.69075600 -0.22533300 -3.30590900 C -2.46602500 3.51331800 -0.72541500 C -0.59578300 4.62124400 0.07033400 C -2.54765200 5.90585500 -0.57389700 H -2.93299200 2.56659300 -0.97838700

S98

H -3.05810400 6.85704700 -0.69574500 C 3.34409800 4.43785700 1.53666000 C 2.74976500 5.67713300 1.41025100 C 1.42768400 5.77327500 0.92052100 C 0.76340600 4.56396400 0.57914200 H 4.35671600 4.33149300 1.91037700 H 3.28470900 6.58272300 1.68247600 C -1.22622800 5.88579900 -0.07273300 C -0.52077300 7.08304300 0.28551300 H -1.02690900 8.03657200 0.16730600 C 0.75320200 7.02982400 0.76257500 H 1.28160200 7.93951100 1.03192700 C -3.16997700 4.71946400 -0.90182900 H -4.18216300 4.69766300 -1.29029000 C 2.60715900 3.29574000 1.17214100 H 3.04075600 2.30233800 1.25679300 N -1.22292800 3.46365600 -0.25596900 N 1.36221100 3.35511400 0.71201700 Ag 0.02062600 1.44920200 0.07835700 P 4.96757500 -0.30363900 -3.04553100 Au 3.72381100 -0.58761200 -1.07046500 C 3.99973600 -0.52616500 -4.59341200 H 3.57216000 -1.53156200 -4.61799100 H 3.18110400 0.19715900 -4.62067000 H 4.63642000 -0.38483900 -5.47198000 C 6.37100600 -1.48069100 -3.20009000 H 5.99344200 -2.50613000 -3.18322600 H 6.91803500 -1.31322100 -4.13273700 H 7.05127600 -1.35134900 -2.35458200 C 5.73644400 1.35774400 -3.21872100 H 6.30599700 1.42515400 -4.15048200 H 4.95713800 2.12384400 -3.21696700 H 6.40518100 1.54180300 -2.37417300 C 2.24638000 -2.07915500 5.38439600 C 2.53425500 -2.02798600 4.02725100 C 2.21026600 -0.88047500 3.26442200 C 1.59197600 0.21806000 3.90748700 C 1.30459500 0.17253500 5.26500600 C 1.63592900 -0.97710200 5.98183200 H 2.48766800 -2.94777000 5.98684000 H 3.01139600 -2.87008200 3.53796800 H 1.34887700 1.10267500 3.32827100 H 0.83607600 1.00443500 5.77911800 C 2.49872100 -0.83880900 1.88194900

S99

C 2.70066900 -0.84452500 0.65441400 F 1.36036600 -1.02159700 7.29123000

TS18 C 5.16449900 -1.74232500 0.76259000 C 4.47213500 -2.76055500 0.10698700 C 3.14048500 -2.57300300 -0.28824400 C 2.56517200 -1.33800000 -0.01361500 C 3.22584100 -0.29959800 0.62519600 C 4.54791500 -0.51817100 1.02326300 H 6.19309400 -1.90780700 1.06687100 H 4.96098800 -3.70478400 -0.09573400 H 2.73586000 0.64975100 0.80594400 H 5.08899300 0.27518000 1.52924000 C 2.28658500 -3.62574200 -1.02072100 C 2.80337600 -3.77788800 -2.48269400 C 2.33882500 -4.99138900 -0.27796100 O 0.96076900 -3.25394100 -1.05677500 I 0.55448100 -1.14587200 -0.73771800 C 0.38813100 0.90340100 -0.06976300 C -0.12589000 1.56880900 0.89931000 C -0.42526400 2.94847600 1.27017500 C -0.18448100 3.40684200 2.57953700 C -0.97249600 3.84216800 0.32960700 C -0.45856300 4.72713700 2.93190000 H 0.23644300 2.72348600 3.31234800 C -1.26463700 5.15580700 0.69470300 H -1.16086100 3.49864500 -0.68091800 C -1.00455900 5.60514400 1.99219100 H -0.24939200 5.07010100 3.94092600 H -1.69360000 5.83258700 -0.03849900 H -1.22978500 6.63034700 2.26976900 F 2.10899900 -4.70272600 -3.15742600 F 2.65356800 -2.59653200 -3.12190100 F 4.10849000 -4.11040500 -2.54218000 F 2.02422600 -4.81104900 1.02961000 F 3.56142300 -5.56176500 -0.31998100 F 1.46388900 -5.86095900 -0.78813100 P -1.86379400 0.87118200 -5.05196800 Au -0.38702100 1.46679900 -3.32135300 C -1.27352200 -0.54878000 -6.05913300 H -0.30122800 -0.30618900 -6.49503100 H -1.15248700 -1.42715200 -5.42034700 H -1.98232400 -0.77833600 -6.86043200

S100

C -2.13991400 2.22175900 -6.26803800 H -1.18321100 2.52111200 -6.70324800 H -2.81369400 1.89555700 -7.06600200 H -2.57267600 3.08785400 -5.76118100 C -3.55232700 0.38556000 -4.50759900 H -4.18050500 0.13507800 -5.36777400 H -3.48810700 -0.48133200 -3.84536700 H -4.00950600 1.20978000 -3.95455500 C 4.03039100 5.13989300 0.30380900 C 2.92403700 4.46843200 -0.20073100 C 3.08212500 3.27515300 -0.94257800 C 4.38632200 2.77705800 -1.16569500 C 5.49652400 3.44723900 -0.66672900 C 5.29999500 4.61857400 0.06214600 H 3.92920800 6.05639600 0.87441700 H 1.92590300 4.85572500 -0.02758600 H 4.51400500 1.86578300 -1.73985600 H 6.50468600 3.08514900 -0.83535700 C 1.95261100 2.60019300 -1.47056800 C 0.95491000 2.01856100 -1.91933100 F 6.36957100 5.26551300 0.54894900 C -0.28736700 -3.28032000 2.65687700 C -1.48492200 -2.33844600 4.40336700 C -1.03377500 -4.72270300 4.41782200 H 0.22357200 -3.14123000 1.71016600 H -1.11811600 -5.69877500 4.88725500 C -3.19464800 1.06739600 6.19452700 C -3.34245300 -0.15019900 6.82644900 C -2.77753300 -1.31139800 6.25229100 C -2.07275500 -1.16486300 5.02675200 H -3.61687600 1.97606200 6.60931800 H -3.88815500 -0.23024800 7.76237600 C -1.62116800 -3.59939500 5.04363300 C -2.33646100 -3.70182300 6.28313100 H -2.42476800 -4.67860200 6.74925200 C -2.89397500 -2.60395100 6.86304000 H -3.43612100 -2.68764500 7.80017600 C -0.36351800 -4.56541300 3.22340200 H 0.10666700 -5.39709800 2.71214300 C -2.47564500 1.11579700 4.98653600 H -2.33353700 2.05814900 4.46393200 N -0.82425300 -2.20364800 3.22403300 N -1.93444200 0.04153100 4.42325500 Ag -0.69085800 -0.01442600 2.36268500

S101

TS18' C 4.20710500 1.99903400 2.79475200 C 4.02470800 1.71853300 1.44038100 C 3.10953800 2.45753900 0.67742500 C 2.39605100 3.45720300 1.32673100 C 2.53541300 3.74562100 2.67771100 C 3.46238500 3.00241900 3.41539100 H 4.93457900 1.42939400 3.36449600 H 4.59968100 0.93293300 0.96703100 H 1.94932600 4.52911500 3.14303100 H 3.60347100 3.22153400 4.46944600 C 2.80253200 2.20030600 -0.80996600 C 4.11381000 2.05668300 -1.63667400 C 1.94951900 0.89733700 -0.91135300 O 2.09109100 3.23537700 -1.36349800 I 1.07154600 4.55516000 0.03231000 C 0.31898300 5.73362200 1.68670700 C 0.57115200 6.78462600 2.37792400 C 1.66591900 7.77249600 2.36780300 C 2.98353900 7.41501300 2.02124500 C 1.40399300 9.11781200 2.69192900 C 3.99848200 8.37020200 2.00373500 H 3.21499800 6.38457500 1.77510600 C 2.41679100 10.07501500 2.65028500 H 0.39022900 9.40842100 2.95335600 C 3.72009500 9.70332700 2.31271500 H 5.00867700 8.07246100 1.73877000 H 2.18816700 11.11119100 2.88240200 H 4.51171000 10.44591100 2.28930800 F 3.85507300 2.00830800 -2.94528900 F 4.91703100 3.10668900 -1.39940900 F 4.79879400 0.93033700 -1.31426700 F 0.76455800 1.09751400 -0.26443900 F 2.53170800 -0.16884800 -0.31618600 F 1.67074300 0.56809300 -2.17223000 P -0.88742100 0.42581800 2.95800300 Au -1.18055400 2.72563100 2.53484600 C 0.85315300 -0.14054000 3.11378200 H 1.37002700 0.02499500 2.16668800 H 1.36381300 0.42816400 3.89390700 H 0.88483900 -1.20657100 3.35876600 C -1.58111600 -0.61018900 1.60830000 H -1.06020000 -0.37095100 0.67847300

S102

H -1.45443100 -1.67346400 1.83305200 H -2.64421500 -0.39136700 1.48116900 C -1.71367400 -0.17395200 4.48828400 H -1.58198700 -1.25438400 4.60023600 H -1.28788900 0.33195900 5.35846400 H -2.78135700 0.05480200 4.44235200 C -4.22717500 8.69925400 1.25705900 C -3.52937600 7.62660400 1.79866100 C -2.99294200 6.61724100 0.96372600 C -3.18895100 6.71428000 -0.43562000 C -3.88555200 7.78202800 -0.98112600 C -4.39294400 8.76025100 -0.12473800 H -4.64860200 9.48028800 1.88007500 H -3.40567900 7.54846200 2.87365500 H -2.78892000 5.94009300 -1.08171100 H -4.04511000 7.87316700 -2.04969300 C -2.26551800 5.53850900 1.51145300 C -1.54937200 4.64089800 1.99356400 F -5.06890000 9.78985200 -0.64944400 C -3.44975300 5.52157000 5.35893500 C -2.52483600 7.06396400 6.82229600 C -4.52187000 5.85213600 7.47662800 H -3.38460300 5.03222400 4.39084200 H -5.30483400 5.63713600 8.19841000 C 0.47742600 9.88785700 7.66703300 C -0.48875900 9.65459700 8.62375800 C -1.51176500 8.71280400 8.36962500 C -1.49082300 8.04139100 7.11744900 H 1.27561400 10.60344300 7.83139800 H -0.47538900 10.18520700 9.57161000 C -3.53062400 6.80798900 7.79343100 C -3.51571800 7.51064200 9.04446600 H -4.29686500 7.29618000 9.76764500 C -2.54607900 8.42502300 9.32125400 H -2.53938700 8.95367600 10.26981600 C -4.48389400 5.20569600 6.25821300 H -5.23064500 4.46860200 5.98411900 C 0.41302200 9.17467000 6.45498000 H 1.15445800 9.33650800 5.67654500 N -2.50547000 6.41872500 5.62793500 N -0.53505300 8.28433900 6.18883900 Ag -0.75752700 6.93163800 4.13557400

TS19

S103

C -0.01198800 0.19826200 0.23809700 C -0.89218400 0.00103000 1.18136500 Au 3.21264500 0.45650200 1.34333700 P 5.05384600 -0.89769700 1.90494700 C 5.76322100 -1.86069800 0.50704400 H 6.09605100 -1.17730600 -0.27810300 H 6.61210400 -2.46298000 0.84445800 H 4.99764000 -2.51993600 0.09024600 C 4.67843600 -2.16483400 3.18431700 H 5.56721000 -2.76062600 3.41290600 H 4.33004100 -1.67328000 4.09610400 H 3.88477100 -2.82407100 2.82415500 C 6.48020000 0.03991100 2.58780600 H 7.30245500 -0.63486300 2.84391000 H 6.82727300 0.76793000 1.85028000 H 6.16660800 0.58192900 3.48351400 C -5.39587900 1.10048600 -1.99047200 C -5.52114700 -0.28847300 -1.96066200 C -4.53838200 -1.07760000 -1.34767700 C -3.46614200 -0.41549600 -0.76000800 C -3.31260600 0.96374400 -0.76556600 C -4.29751200 1.72625100 -1.40063500 H -6.16413800 1.69469600 -2.47480000 H -6.37925300 -0.76559700 -2.41666500 H -2.45744900 1.43772700 -0.29941100 H -4.19858500 2.80693500 -1.42523800 C -4.57748500 -2.61364700 -1.25929100 C -5.67821400 -3.04133100 -0.24251100 C -4.85477700 -3.24076900 -2.65591700 O -3.36100100 -3.11846500 -0.84873900 I -2.07798300 -1.72455300 0.22863200 F -5.77222600 -4.37240200 -0.14821600 F -5.35863300 -2.55528200 0.97612400 F -6.89449700 -2.55738500 -0.56725000 F -3.98363400 -2.73487900 -3.56349400 F -6.09944300 -2.97930000 -3.10778000 F -4.69578800 -4.56594600 -2.63774200 C -1.26553400 0.42087600 2.53761900 C -0.27261500 0.64755800 3.50844500 C -2.61454600 0.59333800 2.89604600 C -0.62462900 1.05402300 4.79432500 H 0.76904600 0.50646600 3.24695600 C -2.95940800 1.00635500 4.18122600 H -3.39722400 0.40947000 2.16695400

S104

C -1.96661300 1.23911300 5.13506400 H 0.15267800 1.22159600 5.53410700 H -4.00577000 1.13899800 4.43841500 H -2.23690200 1.55314500 6.13857800 C -1.05605400 5.32005800 -0.92147000 C -0.16469600 4.27276200 -0.71908900 C -0.04900200 3.65720700 0.54725800 C -0.85550600 4.12452000 1.60963100 C -1.74941100 5.17012600 1.41297400 C -1.83532800 5.75197400 0.14983500 H -1.15295800 5.80911800 -1.88448100 H 0.45835700 3.92519300 -1.53648900 H -0.77047000 3.65671500 2.58430800 H -2.37387700 5.54352300 2.21697800 C 0.86479900 2.58971000 0.75117500 C 1.64691300 1.64670700 0.92305400 F -2.69737600 6.76227600 -0.04237000 C 3.20037500 1.19812700 -3.31277800 C 2.04081600 -0.34169200 -4.59872800 C 3.93849800 0.81943000 -5.56151800 H 3.29092800 1.70041500 -2.35334100 H 4.60745000 1.01228900 -6.39551300 C -1.13854100 -3.07168700 -4.94185300 C -0.31544800 -2.88709500 -6.03254000 C 0.76509200 -1.97915600 -5.94696200 C 0.95197900 -1.29418900 -4.71752900 H -1.98807200 -3.74362500 -4.97141900 H -0.48848400 -3.42465300 -6.96060800 C 2.89487300 -0.12082700 -5.71295600 C 2.67583500 -0.83969600 -6.93513200 H 3.34261000 -0.65459000 -7.77195100 C 1.65303600 -1.73139100 -7.04674400 H 1.48931900 -2.27028600 -7.97526400 C 4.09399900 1.48243300 -4.36083500 H 4.88284200 2.21229300 -4.21536500 C -0.87000400 -2.35279500 -3.76133800 H -1.50726400 -2.48363300 -2.89269800 N 2.20994600 0.31840500 -3.42559100 N 0.13999600 -1.49628700 -3.64986700 Ag 0.67681900 -0.17306300 -1.70898900

TS19' C -1.95531100 -0.65602900 0.95488100 C -0.80344600 -0.04658500 0.87828300

S105

Au -1.84792000 -1.17193600 -2.97609800 P -1.25041400 -0.11003000 -4.99731700 C -1.00492500 1.70600000 -4.85195200 H -0.18573700 1.90572100 -4.15787700 H -0.75529000 2.13492600 -5.82730700 H -1.91552800 2.17603500 -4.47287400 C -2.45803300 -0.31809700 -6.36816900 H -2.09960800 0.17420200 -7.27711500 H -2.60131200 -1.38274800 -6.56916700 H -3.42064600 0.11194100 -6.08047700 C 0.34484400 -0.74280100 -5.64654500 H 0.60558800 -0.23815300 -6.58196100 H 1.12657700 -0.56741000 -4.90234700 H 0.26493200 -1.81788600 -5.82663000 C 4.83959000 1.14940400 1.02574600 C 4.63334300 1.09130700 -0.35220400 C 3.40533600 0.65998700 -0.86996100 C 2.40151100 0.33425900 0.04162400 C 2.58416700 0.36692300 1.41819400 C 3.82537700 0.78054300 1.90848900 H 5.80156700 1.47522100 1.40807100 H 5.43149800 1.36325200 -1.03101100 H 1.79457300 0.08452100 2.10171200 H 3.99157400 0.80909600 2.98073700 C 3.09975400 0.52281400 -2.37124200 C 2.88869900 1.93720500 -2.98644600 C 4.24674800 -0.22743500 -3.11019200 O 1.95677200 -0.22329900 -2.58124400 I 0.57261000 -0.28107800 -0.89559000 F 2.63261600 1.87095500 -4.30528900 F 1.81088100 2.51774900 -2.40080800 F 3.93778800 2.75680500 -2.80674200 F 4.52071900 -1.37922500 -2.48076600 F 5.38609600 0.50075500 -3.16572000 F 3.89388000 -0.51357300 -4.37238800 C -0.61725000 1.09066300 1.83249900 C -0.39477300 2.39591300 1.36062800 C -0.68580800 0.86768900 3.21965100 C -0.24065900 3.45002600 2.25848300 H -0.33696000 2.58284500 0.29296900 C -0.53217000 1.92989900 4.11331700 H -0.84371400 -0.14060700 3.58847200 C -0.30962300 3.22285500 3.63627600 H -0.06286900 4.45230500 1.88062700

S106

H -0.57635400 1.74185800 5.18217400 H -0.18103700 4.04703300 4.33116800 C -3.23742400 -6.09275000 1.38297500 C -3.11108000 -5.06741600 0.45163400 C -2.28111400 -3.95342300 0.70784900 C -1.57759300 -3.90197600 1.92860600 C -1.70402000 -4.92199300 2.86729700 C -2.53346000 -6.00197600 2.58115800 H -3.86165100 -6.95910000 1.19336700 H -3.63815200 -5.12811500 -0.49523300 H -0.93014500 -3.05699200 2.13114800 H -1.16558600 -4.89693600 3.80834700 C -2.15757300 -2.93066200 -0.28210400 C -2.12614400 -2.16119000 -1.24859000 F -2.65634500 -6.98795200 3.48496600 C -4.80831500 1.53507500 3.93475100 C -6.45943700 -0.01231700 3.45110700 C -6.94906700 1.79932400 4.98297800 H -3.78347000 1.85825500 3.77292700 H -7.63440000 2.32337700 5.64311500 C -7.63454600 -3.48590800 1.39184500 C -8.55580600 -2.86793200 2.21207200 C -8.19125600 -1.69849500 2.91630800 C -6.87046400 -1.20768400 2.73892000 H -7.88205800 -4.38588200 0.83998600 H -9.55897000 -3.26883600 2.32601800 C -7.38828100 0.63975500 4.30504200 C -8.71499100 0.11395100 4.45343100 H -9.40704700 0.63095100 5.11140300 C -9.09998900 -1.00906100 3.78708300 H -10.10460400 -1.40421700 3.90400100 C -5.65753100 2.24945300 4.80016800 H -5.29040600 3.13498200 5.30720600 C -6.34907800 -2.92713700 1.27714900 H -5.59804200 -3.39185100 0.64590200 N -5.19483100 0.44486900 3.28190300 N -5.97801700 -1.82642000 1.92426800 Ag -3.87708200 -0.83433900 1.72642500

TS3' C -1.78692800 -2.10609400 -1.10393200 C -2.68444500 -2.64298800 -0.43503600 C -3.81233500 -3.10825800 0.32861900 C -4.62156400 -4.16136700 -0.14261000

S107

C -4.13372900 -2.49281100 1.55423300 C -5.72336200 -4.58544200 0.59757400 H -4.38158700 -4.63528400 -1.08977700 C -5.23978200 -2.92077000 2.28489200 H -3.51322700 -1.68072800 1.91915000 C -6.03562900 -3.96690700 1.81136800 H -6.34377600 -5.39419900 0.22325300 H -5.48132400 -2.43614800 3.22586500 H -6.89704300 -4.29704700 2.38370200 P -2.41236600 -0.66508800 -3.96113800 Au -0.60800000 -0.87305100 -2.28903800 C -3.85856800 0.25342000 -3.29916000 H -4.23662500 -0.26092900 -2.41237000 H -3.54945600 1.26121300 -3.00999100 H -4.65412800 0.32202400 -4.04710500 C -3.09370500 -2.26527800 -4.55261800 H -3.43592800 -2.84477800 -3.69213700 H -3.92781400 -2.10664300 -5.24264500 H -2.30899000 -2.83024400 -5.06246500 C -1.90156300 0.24228900 -5.47169300 H -2.75169100 0.41326900 -6.13828200 H -1.46019500 1.19950200 -5.18361700 H -1.13759900 -0.33454100 -5.99908900 C 5.58395300 -0.67747900 0.77331300 C 4.50883200 -0.71082000 -0.10870900 C 3.19052700 -0.49031500 0.34742900 C 2.98548800 -0.22405400 1.71857400 C 4.05677400 -0.18360500 2.60438400 C 5.34085100 -0.41471500 2.11864400 H 6.60204600 -0.83766100 0.43545200 H 4.68157500 -0.89159500 -1.16489400 H 1.97775700 -0.04557300 2.07860400 H 3.91366200 0.02372900 3.65918700 C 2.09544400 -0.52910500 -0.55936500 C 1.17422600 -0.54872800 -1.36947600 F 6.37746800 -0.38211100 2.97381300 C 3.80524600 2.37883900 -6.34746300 C 3.05559700 1.50193100 -5.57194500 C 2.24315400 1.98067700 -4.52046600 C 2.20750300 3.37044600 -4.26995200 C 2.95487700 4.25149900 -5.04282000 C 3.74285500 3.74221300 -6.07162200 H 4.43375000 2.02570300 -7.15759500 H 3.09210300 0.43613900 -5.77232000

S108

H 1.59113900 3.74878200 -3.46121300 H 2.93847200 5.32040600 -4.86077600 C 1.47653200 1.08444200 -3.73080000 C 0.83461100 0.31051200 -3.02604100 F 4.46519500 4.59200100 -6.82123100 C -1.74824400 -6.74655400 1.24146200 C 0.52731600 -6.71796200 0.80651900 C -0.44852900 -8.64851000 1.90191700 H -2.69850500 -6.22420000 1.16946200 H -0.35012500 -9.63272800 2.35103400 C 3.88342600 -4.69051200 -0.72363100 C 4.06701000 -5.94349000 -0.17782400 C 2.95839300 -6.65009300 0.34131200 C 1.68535400 -6.02424500 0.27008100 H 4.71407700 -4.11737400 -1.11946600 H 5.05395500 -6.39547500 -0.13564300 C 0.69824600 -8.00467100 1.38477200 C 2.00099600 -8.60336000 1.43076500 H 2.10314400 -9.58797100 1.87702400 C 3.08621200 -7.95235000 0.92968200 H 4.07119500 -8.40776100 0.96895300 C -1.67529700 -8.02099700 1.83209300 H -2.57332800 -8.48791200 2.22124700 C 2.58558700 -4.14840300 -0.75533200 H 2.40464200 -3.15982400 -1.16675100 N -0.68762900 -6.11738300 0.74628700 N 1.52480400 -4.79320400 -0.27948100 Ag -0.66908600 -3.97151700 -0.28364500

13' C 1.22777800 1.94693800 1.21490800 C 0.80107700 2.88600100 0.55714700 C 0.29269400 3.98693200 -0.18494300 C 0.03111000 3.86306100 -1.56715800 C 0.03709100 5.21925100 0.45457800 C -0.47071100 4.94091100 -2.28872200 H 0.22321200 2.91824400 -2.06502200 C -0.46451300 6.29856700 -0.26368800 H 0.23380300 5.31924300 1.51669800 C -0.71020000 6.14216400 -1.62552200 H -0.68142500 4.86346900 -3.34975100 H -0.66785800 7.25197100 0.21110800 P -1.06722500 -1.77408400 -0.15516100 Au 0.22102900 -0.61262300 -1.74637200

S109

C -1.79532300 -0.69396700 1.13974400 H -0.99230400 -0.19470000 1.68680000 H -2.42164400 0.06794700 0.66915800 H -2.40240600 -1.28088100 1.83555800 C -0.16945400 -3.08164000 0.77434600 H 0.65294800 -2.63141500 1.33516800 H -0.84247800 -3.59107600 1.47076300 H 0.24206200 -3.81227400 0.07347300 C -2.50421600 -2.64310500 -0.90439400 H -3.08887400 -3.15959100 -0.13738200 H -3.14315600 -1.91918200 -1.41650500 H -2.15148000 -3.37128300 -1.63912200 C 3.87046600 -3.18125600 3.60362100 C 3.38511100 -2.13330400 2.82874600 C 2.62235400 -1.09804300 3.41237400 C 2.36258600 -1.14237500 4.79976700 C 2.84727300 -2.18633200 5.57920500 C 3.59387100 -3.19101500 4.96844000 H 4.45861100 -3.98373300 3.17219000 H 3.59734200 -2.10193600 1.76486000 H 1.78026600 -0.34952000 5.25686400 H 2.65771800 -2.23382100 6.64583100 C 2.12652000 -0.02646200 2.61987300 C 1.69887700 0.90493700 1.95220500 F 4.06248500 -4.20103300 5.71793200 C 1.79149400 2.01285200 -7.80060800 C 1.59825000 1.25244200 -6.65086500 C 1.64239300 1.86383700 -5.38087200 C 1.88640300 3.25050700 -5.29318300 C 2.08328000 4.00072200 -6.44863700 C 2.03557800 3.38538400 -7.70284000 H 1.75111000 1.53554500 -8.77483200 H 1.40512600 0.18678300 -6.71979800 H 1.91726500 3.72458600 -4.31724800 H 2.27177000 5.06722200 -6.37286500 C 1.42433500 1.08920900 -4.20220700 C 1.20487100 0.41494600 -3.18816400 C 4.83528500 1.71212700 0.11863900 C 6.14475900 0.14508100 -0.98084600 C 7.12611000 1.48668900 0.78595700 H 3.85862400 2.17516100 0.22165400 H 7.97609600 1.76331300 1.40334600 C 6.49972800 -2.84217500 -3.92578900 C 7.61147100 -2.53146400 -3.17024100

S110

C 7.52367300 -1.53425300 -2.17261700 C 6.26999900 -0.88837100 -1.99514200 H 6.53448600 -3.60096500 -4.69979300 H 8.55647300 -3.04234800 -3.33178700 C 7.27877100 0.47806100 -0.19208900 C 8.52513900 -0.20067300 -0.40327200 H 9.37514900 0.07541600 0.21351600 C 8.64343100 -1.16653500 -1.35490400 H 9.58963500 -1.67561200 -1.51221800 C 5.90387700 2.10565000 0.94413700 H 5.75257500 2.88180200 1.68599500 C 5.30106800 -2.14904000 -3.67570600 H 4.40693700 -2.36835400 -4.25318300 N 4.94989300 0.76762300 -0.81093800 N 5.18731100 -1.20814300 -2.74568800 Ag 3.21699400 0.14801600 -2.26400700 F -1.19372500 7.18275700 -2.32230500 H 2.18710900 3.97470600 -8.60203100

P2 C 0.28411300 -2.25839800 -0.39832300 C -0.37297700 -1.29332300 -0.75728500 C 1.01547700 -3.33210600 0.00102300 C 1.67261600 -4.29713800 0.36001000 C 2.43677600 -5.41920700 0.77893100 C 3.26492900 -5.33901400 1.91889600 C 2.38124300 -6.63429100 0.06319100 C 4.01352700 -6.43582700 2.33188400 H 3.31301500 -4.40847200 2.47425700 C 3.12764200 -7.73437700 0.47155900 H 1.74718500 -6.70378000 -0.81420100 C 3.93258800 -7.61727100 1.60080900 H 4.65414100 -6.38958800 3.20572800 H 3.09525400 -8.67459300 -0.06795300 C -1.13724500 -0.17132000 -1.17618500 C -1.96360000 -0.25086300 -2.31750000 C -1.08361500 1.04304500 -0.45908300 C -2.71230400 0.84588300 -2.73047100 H -2.01022500 -1.18085500 -2.87390500 C -1.83012500 2.14306400 -0.86743200 H -0.45096200 1.11202600 0.41936400 C -2.63326600 2.02661200 -1.99803400 H -3.35155800 0.80013700 -3.60533700 H -1.79919700 3.08272900 -0.32687600

S111

F 4.65650000 -8.68133600 1.99906900 F -3.35728100 3.09061100 -2.39628100

14' P 2.21554500 1.00065600 3.64728500 Au 0.31941000 0.82129700 2.27888000 C 1.86030500 1.22714600 5.44094300 H 1.26984800 2.13614100 5.58049700 H 1.27052300 0.38064900 5.80147700 H 2.78426400 1.30077300 6.02315400 C 3.33485000 2.40707600 3.24270500 H 2.78179400 3.34573600 3.32892900 H 4.19979700 2.43180900 3.91296000 H 3.67857000 2.30910900 2.20993300 C 3.32698600 -0.46792600 3.60417200 H 4.19464200 -0.33099100 4.25736800 H 2.76886600 -1.35204300 3.92233500 H 3.66699500 -0.63242500 2.57864200 C -5.17927000 -0.96727300 -1.40619500 C -4.05787000 -0.84020800 -0.59039000 C -3.41856000 0.40736600 -0.43553900 C -3.94346500 1.51908900 -1.12657100 C -5.06526400 1.38443400 -1.94066800 C -5.68890000 0.14251400 -2.08503400 H -5.65814000 -1.93691200 -1.51303400 H -3.66089100 -1.70144700 -0.06234800 H -3.45804700 2.48330600 -1.01342800 H -5.45510900 2.25266300 -2.46517100 C -2.26951900 0.54067100 0.39947800 C -1.28285700 0.65302800 1.11663200 H -6.56389600 0.04041200 -2.72069100