Chiral Structure of Thiolate-Protected 28-Gold-Atom Nanocluster Determined by X-ray Crystallography

Supporting information Chiral Structure of Thiolate-Protected 28-Gold-Atom Nanocluster Determined by X-ray Crystallography Chenjie Zeng, Tao Li, Anindita Das, Nathaniel L. Rosi, and Rongchao Jin *, Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213, United States Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15213, United States Chemicals. Tetrachloroauric(III) acid (HAuCl 4 3H 2 O, >99.99% metals basis, Aldrich), Tetraoctylammonium bromide (TOAB, 98%, Fluka), 2-Phenylethanethiol (PET, 99%, Acros Organics), 4-tert-butylbenzenethiol (TBBT, 97%, Alfa Aesar), Sodium borohydride (NaBH 4, Aldrich). Solvents: Methanol (HPLC grade, 99.9%, Aldrich), Ethanol (absolute, 200 proof, Pharmco), Dimethylene chloride (HPLC grade, 99.9%, Aldrich). All chemicals were used as received. Synthesis of Au 28 (TBBT) 20. The Au 28 (TBBT) 20 nanoclusters were synthesized by reacting Au 25 (PET) 18 nanoclusters with excess 4-tert-butylbenzenthiol (TBBT) under 80 o C. First, the Au 25 (PET) 18 clusters were synthesized based on the previously reported one-pot method. s1 Then 10 mg of as synthesized Au 25 (PET) 18 was dissolved in 0.5 ml toluene, then mixed with 0.5 ml TBBT. The reaction mixture was incubated in a 80 o C oil bath under stirring for 2 hrs; of note, the 2 hr reaction time was an optimized time window for Au 25 (PET) 18 to completely transform to Au 28 (PET) 20. The reaction was quenched by adding ~10 ml of methanol, followed by centrifugation at 3000 RMP for 5 min to separate nanoclusters from excess TBBT. The supernatant was discarded and more methanol was added to the pellet (i.e. nanoclusters). This process was repeated for three times. Finally, the precipitate was extracted with CH 2 Cl 2. The yield of Au 28 (TBBT) 20 was >90% (Au atom basis). The as-obtained clusters were crystalized in a mix solvent of 1.5 ml CH 2 Cl 2 and 1 ml ethanol. Rhombic brown crystals were observed after one day. Chiral separation of the pair of Au 28 (TBBT) 20 enantiomers. The enantiomers were separated by HPLC on an HP Agilent 1100 system equipped with a Chiralcel OD column (10μm, 250 4.6 mm) in series with a Phenomenex Lux-Cellulose-1 column (5μm, 250 4.6mm). A diode array detector (DAD) in situ monitors the entire optical absorption spectrum (190-950 nm range) of the eluted solution, and the 450 nm wavelength was used for the chromatogram. The Au 28 (TBBT) 20 nanoclusters were pre-dissolved in solvent which has the same composition of the mobile phase (isopropanol/hexane=20/80). s2 The flow rate was 0.3 ml/min and the separation was done at 10 o C. The eluents were collected at different times. CD spectra were measured with a CD Jasco J- 715 spectropolarimeter. For CD measurements, the clusters were dissolved in toluene. Experimental for X-ray crystallographic determination. Single crystal X-ray diffraction data of Au 28 (TBBT) 20 was collected on a Bruker X8 Prospector Ultra diffractometer equipped with an Apex II CCD detector and an IµS micro-focus CuKα X-ray source (λ = 1.54178 nm). A piece of S1

brown plate-shaped crystal with dimensions 0.26 0.14 0.01 mm was mounted onto a MiTeGen micromount with fluorolube. The data were collected under a liquid nitrogen flow at 152 K. A triclinic unit cell with dimensions a = 16.9903 (14) Å, b = 24.271 (2) Å, c = 33.979 (3) Å, α = 105.701(4), β = 98.249(4), and γ = 91.642(4) was derived from the least-square refinement of 9718 reflections in the range of 2.735 < θ < 49.130. Centrosymmetric space group P1 was determined based on mean E*E-1 statistic (1.032). The data was collected to 1.01 Å. After integration of the data by Bruker program SAINT, s3 empirical absorption correction was applied using program SADABS. s3 Maximum and minimum transmittance (T max, T min ) values are 0.7542 and 0.0477, respectively. The structure was successfully solved with direct method using Bruker program SHELXTL. s4 All the Au, S, and some of the C atoms were located easily. Although most of the C atoms were generated via subsequent difference Fourier syntheses, some of the t-bu carbons could not be found. This is probably due to disorder of t-bu groups as well as the interference of surrounding solvent electron density. Attempts to fix t-bu groups to rigid fragments resulted in unstable structure. Numerous restraints were applied to optimize the bond lengths and bond angles of the benzene rings as well as some of the t-bu groups. All the Au and S atoms were refined anisotropically. However, anisotropic refinement of carbon atoms was not successful. Because of the poor behavior of carbon atoms, we did not attempt to locate hydrogen atoms. After most of the non-hydrogen atoms being assigned, there were still numerous (over 100 Q peaks are higher than 3e) high residual Q peaks found away from heavy atoms locations. Since most of them were located randomly in between clusters, they are unlikely to be solvent molecules. One possible reason is that high absorption factor (absorption coefficient, Mu = 29.9 mm -1 ) greatly distorted the actual electron density in the crystal structure resulting in unreal residual Q peaks. s1. Wu, Z.; Suhan, J.; Jin, R. J. Mater. Chem. 2009, 19, 622. s2. Dolamic, I.; Knoppe, S.; Dass, A.; Bürgi, T. Nat. Commun. 2012, 3, 798. s3. APEX II software suite, Bruker-AXS, 2006. s4. SHELXTL, G. M. Sheldrick, Acta Crystallogr., A 2008, 64, 112. S2

Table 1. Crystal data and structure refinement for Au 28 (SR) 20. Identification code Au28SR20 Empirical formula C200 H260 Au28 S20 Formula weight 8820.34 Temperature 152(2) K Wavelength 1.54178 Å Crystal system Triclinic Space group P -1 Unit cell dimensions a = 16.9903(14) Å α= 105.701(4). b = 24.271(2) Å β= 98.249(4). c = 33.979(3) Å γ = 91.642(4). Volume 13316(2) Å 3 Z 2 Density (calculated) 2.200 Mg/m 3 Absorption coefficient 29.900 mm -1 F(000) 7984 Crystal size 0.26 x 0.14 x 0.01 mm 3 Theta range for data collection 1.37 to 49.44. Index ranges -16<=h<=16, -23<=k<=23, -33<=l<=33 Reflections collected 137283 Independent reflections 25724 [R(int) = 0.1040] Completeness to theta = 49.44 96.3 % Absorption correction multi scan (SADABS) Max. and min. transmission 0.7542 and 0.0477 Refinement method Full-matrix least-squares on F 2 Data / restraints / parameters 25724 / 510 / 1073 Goodness-of-fit on F 2 1.093 Final R indices [I>2sigma(I)] R1 = 0.1482, wr2 = 0.3614 R indices (all data) R1 = 0.1749, wr2 = 0.3822 Largest diff. peak and hole 10.653 and -6.225 e.å -3 S3

Figure S1. Three views of the Au28(TBBT)20 structure along the three mutually perpendicular C2 axes. Figure S2. Comparison of Au-Au bond lengths in the Au20 core of Au28(TBBT)20. (A) Au20 core, green bonds indicate the bonds under the bridging thiolates. (B) Au-Au bond lengths under the bridging thiolate. (C) Au-Au bond lengths under the dimeric staple. S4

Figure S3. Chiral separation of the Au 28 (SR) 20 enantiomers. Inset: optical absorbing spectra of the collected two fractions. Figure S4. ESI-MS spectrum of the Au 28 (TBBT) 20 nanoclusters. CsOAc was added to form Cs + adducts with the charge-neutral nanoclusters. Inset: experimental and simulated isotope patterns of the m/z 4542.6 peak. The low mass end (m/z < ~4700) shows uniformly spaced [CsOAc] x Cs + peaks (spacing=192 Da, corresponding to the formula weight of CsOAc). S5

Table 2. Atomic coordinates ( x 10 4 ) and equivalent isotropic displacement parameters (Å 2 x 10 3 ) for Au 28 SR 20. U(eq) is defined as one third of the trace of the orthogonalized U ij tensor. x y z U(eq) Au(1) 7571(1) 6548(1) 2878(1) 17(1) Au(2) 7512(1) 7536(1) 2482(1) 19(1) Au(3) 8817(1) 6890(1) 2382(1) 22(1) Au(4) 6559(1) 5604(1) 2591(1) 24(1) Au(5) 7444(1) 7301(1) 3635(1) 23(1) Au(6) 7387(1) 8298(1) 3222(1) 22(1) Au(7) 6340(2) 8261(1) 2500(1) 25(1) Au(8) 8666(1) 7495(1) 3241(1) 20(1) Au(9) 7631(1) 6797(1) 1732(1) 22(1) Au(10) 6436(1) 6435(1) 2182(1) 22(1) Au(11) 8661(1) 6561(1) 3547(1) 23(1) Au(12) 6261(1) 7413(1) 2890(1) 23(1) Au(13) 8613(2) 7809(1) 2058(1) 26(1) Au(14) 7431(2) 8641(1) 2030(1) 35(1) Au(15) 7725(1) 5788(1) 2137(1) 24(1) Au(16) 5955(2) 8271(1) 3880(1) 34(1) Au(17) 8753(2) 8666(1) 2884(1) 28(1) Au(18) 6611(2) 5424(1) 1153(1) 36(1) Au(19) 9140(2) 5847(1) 1476(1) 37(1) Au(20) 6192(2) 7439(1) 1660(1) 27(1) Au(21) 7641(2) 5506(1) 3307(1) 43(1) Au(22) 9676(2) 7308(1) 1491(1) 39(1) Au(23) 9175(2) 5809(1) 2761(1) 36(1) Au(24) 5277(2) 8868(1) 3032(1) 39(1) Au(25) 6037(2) 6440(1) 3356(1) 36(1) Au(26) 8495(2) 8553(1) 4258(1) 35(1) Au(27) 5753(2) 4754(1) 1831(1) 41(1) Au(28) 9464(2) 7292(1) 4365(1) 43(1) S(1) 4961(9) 8736(7) 3631(5) 36(4) S(2) 8306(9) 5173(7) 1609(5) 35(4) S6

S(3) 8537(9) 5118(6) 2920(4) 27(4) S(4) 9641(8) 8104(6) 3118(4) 18(3) S(5) 5373(8) 6863(6) 1887(4) 22(3) S(6) 7385(9) 6162(7) 1064(5) 31(4) S(7) 7631(9) 8990(7) 3866(5) 34(4) S(8) 5173(8) 7034(7) 3126(5) 27(4) S(9) 9356(11) 8259(7) 1674(5) 41(5) S(10) 9948(8) 6374(7) 2504(5) 31(4) S(11) 6730(13) 5889(8) 3728(6) 56(5) S(12) 6880(11) 8039(8) 1385(5) 44(5) S(13) 9285(10) 8202(7) 4731(5) 38(4) S(14) 10070(10) 6401(8) 1313(5) 39(4) S(15) 5519(9) 8983(7) 2405(6) 40(4) S(16) 6867(9) 7794(6) 4218(5) 31(4) S(17) 7961(9) 9300(7) 2656(6) 38(4) S(18) 5640(10) 4813(7) 2513(6) 42(5) S(19) 5893(10) 4621(8) 1150(5) 42(4) S(20) 9645(10) 6346(8) 4050(6) 46(5) C(1) 4960(20) 9447(15) 3961(13) 29(15) C(2) 4260(20) 9721(18) 4013(14) 60(20) C(3) 4290(20) 10266(18) 4286(15) 39(17) C(4) 5010(30) 10536(16) 4510(15) 48(19) C(5) 5710(20) 10264(18) 4456(15) 40(18) C(6) 5690(20) 9718(18) 4183(16) 46(19) C(7) 8680(30) 8093(19) 5100(13) 40(18) C(8) 8260(30) 8564(16) 5262(12) 32(16) C(9) 7860(30) 8570(16) 5594(13) 25(15) C(10) 7870(30) 8110(20) 5759(14) 50(20) C(11) 8300(40) 7640(19) 5603(17) 70(20) C(12) 8690(30) 7629(18) 5266(17) 60(20) C(13) 9080(30) 5960(30) 4323(19) 80(30) C(14) 8370(30) 6110(20) 4467(18) 60(20) C(15) 7990(30) 5750(30) 4656(19) 60(20) C(16) 8320(40) 5250(30) 4700(20) 100(30) C(17) 9040(40) 5110(30) 4560(30) 100(40) C(18) 9410(30) 5460(30) 4370(20) 90(30) S7

C(19) 8930(30) 4718(19) 1818(16) 38(17) C(20) 8660(20) 4180(20) 1839(18) 70(30) C(21) 9190(30) 3812(18) 1958(19) 60(20) C(22) 10010(30) 3980(20) 2060(20) 60(20) C(23) 10280(20) 4520(20) 2040(20) 60(20) C(24) 9740(30) 4886(18) 1921(19) 60(20) C(25) 6260(30) 7300(20) 4366(15) 40(18) C(26) 5440(30) 7190(20) 4233(14) 70(20) C(27) 5000(20) 6850(20) 4403(16) 48(19) C(28) 5370(30) 6620(20) 4711(16) 50(20) C(29) 6190(30) 6720(30) 4839(17) 70(20) C(30) 6640(20) 7060(20) 4665(17) 50(20) C(31) 6510(30) 4026(18) 1048(15) 35(15) C(32) 6470(30) 3600(20) 1251(15) 64(19) C(33) 6900(40) 3120(20) 1142(17) 80(20) C(34) 7370(30) 3061(19) 833(18) 59(18) C(35) 7410(30) 3480(20) 628(16) 54(17) C(36) 6970(30) 3960(20) 733(17) 67(19) C(37) 10010(30) 6250(20) 759(10) 41(18) C(38) 9270(20) 6060(20) 514(13) 60(20) C(39) 9210(20) 5910(20) 84(13) 50(20) C(40) 9880(20) 5950(20) -98(10) 27(15) C(41) 10630(20) 6110(20) 148(12) 48(19) C(42) 10680(20) 6280(20) 577(12) 42(18) C(43) 10300(20) 8601(17) 2008(12) 17(13) C(44) 10610(30) 8414(17) 2347(13) 70(20) C(45) 11300(30) 8687(19) 2604(12) 32(16) C(46) 11680(30) 9150(20) 2522(14) 50(20) C(47) 11380(30) 9330(20) 2179(17) 70(30) C(48) 10690(30) 9060(20) 1925(13) 44(18) C(49) 8570(30) 9810(20) 2540(20) 60(19) C(50) 9400(30) 9820(20) 2611(19) 70(20) C(51) 9860(30) 10240(30) 2520(20) 90(20) C(52) 9490(40) 10650(30) 2360(30) 110(30) C(53) 8660(40) 10650(30) 2300(30) 120(30) C(54) 8200(30) 10240(30) 2400(20) 90(20) S8

C(55) 6170(30) 8410(30) 1130(20) 80(30) C(56) 6480(30) 8810(30) 950(20) 60(20) C(57) 5960(40) 9110(30) 750(20) 120(40) C(58) 5140(40) 9020(30) 730(30) 130(50) C(59) 4840(30) 8620(30) 900(20) 60(20) C(60) 5360(40) 8320(30) 1110(20) 90(30) C(61) 8100(20) 9584(14) 3796(14) 32(16) C(62) 8900(20) 9750(16) 3945(13) 17(13) C(63) 9220(20) 10282(19) 3941(17) 80(30) C(64) 8730(30) 10652(16) 3787(18) 46(19) C(65) 7930(20) 10485(17) 3634(18) 50(20) C(66) 7610(18) 9958(17) 3646(15) 23(14) C(67) 6820(20) 6506(19) 720(13) 43(18) C(68) 7222(18) 6876(19) 554(14) 33(16) C(69) 6810(20) 7111(19) 263(14) 50(20) C(70) 6000(20) 6973(19) 131(13) 28(15) C(71) 5591(18) 6610(20) 306(15) 38(17) C(72) 6010(20) 6371(17) 589(13) 18(13) C(73) 10680(20) 6805(18) 2916(11) 35(17) C(74) 11230(20) 7151(18) 2808(10) 39(17) C(75) 11870(20) 7443(17) 3103(12) 25(15) C(76) 11950(20) 7390(20) 3503(11) 32(16) C(77) 11400(30) 7040(20) 3611(11) 60(20) C(78) 10750(20) 6760(20) 3319(13) 34(16) C(79) 10170(20) 8532(15) 3596(10) 28(15) C(80) 10340(20) 8304(13) 3930(11) 32(16) C(81) 10810(30) 8629(15) 4295(10) 25(15) C(82) 11120(30) 9175(15) 4321(10) 29(15) C(83) 10930(30) 9408(14) 3990(12) 26(15) C(84) 10460(30) 9086(17) 3627(11) 39(17) C(85) 4500(20) 6634(17) 2694(14) 50(20) C(86) 3870(30) 6919(13) 2551(15) 48(19) C(87) 3220(20) 6609(17) 2273(15) 45(19) C(88) 3200(20) 6011(16) 2135(14) 34(16) C(89) 3820(30) 5726(13) 2289(15) 36(17) C(90) 4490(20) 6037(17) 2552(15) 36(17) S9

C(91) 6210(40) 4220(30) 2560(20) 90(20) C(92) 5860(40) 3850(40) 2740(30) 120(30) C(93) 6250(60) 3370(40) 2800(30) 150(30) C(94) 6980(60) 3260(30) 2670(30) 140(30) C(95) 7340(40) 3640(40) 2500(30) 120(30) C(96) 6950(40) 4110(30) 2430(20) 80(20) C(97) 9150(50) 4770(30) 3230(30) 120(30) C(98) 8740(30) 4360(40) 3360(30) 120(30) C(99) 9160(40) 4010(30) 3570(20) 80(20) C(100) 9990(40) 4080(30) 3660(30) 110(30) C(101) 10400(30) 4480(40) 3520(30) 130(30) C(102) 9970(50) 4820(30) 3310(30) 120(30) C(121) 4600(20) 8690(18) 2089(15) 50(20) C(122) 4150(30) 9002(15) 1864(17) 70(30) C(123) 3450(30) 8748(19) 1600(16) 60(20) C(124) 3220(20) 8179(19) 1558(14) 33(16) C(125) 3650(30) 7876(16) 1798(17) 60(20) C(126) 4370(20) 8121(17) 2046(14) 26(15) C(127) 4810(30) 6386(15) 1441(11) 27(15) C(128) 4460(30) 6575(14) 1109(13) 40(18) C(129) 4020(30) 6190(18) 765(12) 47(19) C(130) 3920(30) 5613(17) 750(12) 41(18) C(131) 4260(30) 5426(14) 1085(14) 60(20) C(132) 4730(30) 5809(17) 1425(12) 35(17) C(133) 9880(50) 5760(40) -580(30) 60(20) C(134) 9630(80) 6260(60) -720(40) 130(50) C(135) 9390(50) 5230(30) -770(20) 60(20) C(137) 5050(50) 11120(30) 4810(20) 60(20) C(138) 5550(50) 11160(40) 5180(30) 70(20) C(139) 4190(70) 11270(50) 4970(40) 110(40) C(140) 5360(80) 11590(50) 4680(40) 120(40) C(145) 9100(40) 11300(30) 3810(20) 36(17) C(146) 9250(60) 11630(40) 4240(30) 90(30) C(147) 8660(70) 11530(50) 3520(40) 110(40) C(148) 9940(70) 11230(50) 3650(30) 100(30) C(149) 3350(30) 5160(20) 350(18) 26(15) S10

C(150) 2560(60) 5480(40) 200(30) 80(30) C(151) 3250(40) 4610(30) 400(20) 50(20) C(152) 3860(60) 5080(40) 10(30) 80(30) C(153) 7360(50) 8080(40) 6120(30) 60(20) C(154) 8060(70) 7860(50) 6410(40) 110(40) C(155) 6640(100) 7710(70) 5960(50) 170(60) C(156) 7090(80) 8630(60) 6320(40) 120(40) C(157) 4880(70) 6310(50) 4920(40) 100(30) C(158) 4010(80) 6160(50) 4690(40) 120(40) C(159) 4880(90) 6570(70) 5360(50) 150(50) C(160) 5270(140) 5820(110) 4960(70) 250(100) C(161) 7550(90) 2120(70) 340(50) 140(50) C(162) 8550(130) 2440(90) 1060(70) 220(90) C(164) 10400(90) 3470(60) 2210(50) 140(50) C(165) 10570(70) 3010(50) 1790(40) 110(40) C(166) 9900(100) 3120(70) 2500(50) 160(60) C(167) 11260(70) 3830(50) 2500(40) 110(40) C(176) 7760(50) 4790(40) 4860(30) 100(30) C(177) 7430(100) 4320(60) 4460(40) 230(90) C(178) 7160(70) 5210(50) 5050(40) 150(50) C(179) 8410(70) 4630(60) 5160(40) 170(60) C(188) 10120(60) 11020(50) 2100(30) 120(40) C(189) 10620(90) 10700(90) 1770(50) 250(100) C(190) 10640(110) 11370(100) 2500(50) 360(170) C(191) 9490(60) 11370(50) 1920(30) 110(40) C(196) 11690(40) 9580(30) 4760(20) 50(20) C(197) 12380(70) 9820(50) 4600(40) 110(40) C(198) 11900(50) 9180(40) 5050(30) 60(20) C(199) 11100(60) 10010(40) 4930(30) 80(30) C(200) 7810(70) 2440(50) 680(40) 100(30) C(209) 12690(30) 7780(20) 3695(17) 22(14) C(212) 2470(30) 5870(20) 1751(17) 20(14) C(210) 12670(40) 8350(30) 3836(19) 31(16) C(211) 13430(40) 7540(30) 3710(20) 48(19) S11

Table 3. Bond lengths [Å] and angles [ ] for Au 28 SR 20. Au(1)-Au(4) 2.692(3) Au(1)-Au(11) 2.710(3) Au(1)-Au(15) 2.741(3) Au(1)-Au(5) 2.765(3) Au(1)-Au(10) 2.775(3) Au(1)-Au(8) 2.798(3) Au(1)-Au(2) 3.047(3) Au(1)-Au(12) 3.100(3) Au(1)-Au(3) 3.112(3) Au(1)-Au(21) 3.238(4) Au(1)-Au(25) 3.303(4) Au(1)-Au(23) 3.318(4) Au(2)-Au(13) 2.690(3) Au(2)-Au(7) 2.692(3) Au(2)-Au(6) 2.729(3) Au(2)-Au(9) 2.730(3) Au(2)-Au(12) 2.750(3) Au(2)-Au(3) 2.760(3) Au(2)-Au(8) 3.032(3) Au(2)-Au(10) 3.038(3) Au(2)-Au(17) 3.264(3) Au(2)-Au(20) 3.273(3) Au(3)-S(10) 2.371(16) Au(3)-Au(9) 2.726(3) Au(3)-Au(13) 2.753(4) Au(3)-Au(8) 2.942(3) Au(3)-Au(15) 3.058(3) Au(3)-Au(23) 3.257(4) Au(4)-S(18) 2.372(15) Au(4)-Au(10) 2.741(4) Au(4)-Au(15) 2.777(3) Au(4)-Au(21) 2.899(4) Au(4)-Au(27) 2.955(4) Au(4)-Au(25) 3.094(4) S12

Au(5)-S(16) 2.380(15) Au(5)-Au(8) 2.721(3) Au(5)-Au(11) 2.772(3) Au(5)-Au(25) 2.997(4) Au(5)-Au(12) 3.077(3) Au(5)-Au(6) 3.106(3) Au(6)-S(7) 2.343(16) Au(6)-Au(12) 2.718(3) Au(6)-Au(7) 2.795(3) Au(6)-Au(17) 2.950(4) Au(6)-Au(8) 2.965(3) Au(7)-S(15) 2.332(15) Au(7)-Au(12) 2.743(4) Au(7)-Au(24) 2.890(4) Au(7)-Au(14) 2.895(4) Au(7)-Au(20) 2.980(4) Au(8)-S(4) 2.346(13) Au(8)-Au(11) 2.737(3) Au(9)-S(6) 2.345(15) Au(9)-Au(13) 2.794(3) Au(9)-Au(20) 2.952(4) Au(9)-Au(10) 2.957(3) Au(9)-Au(15) 3.114(3) Au(10)-S(5) 2.345(14) Au(10)-Au(15) 2.729(3) Au(10)-Au(12) 2.944(3) Au(11)-S(20) 2.387(17) Au(11)-Au(21) 2.904(4) Au(11)-Au(28) 2.972(4) Au(11)-Au(23) 3.058(4) Au(12)-S(8) 2.373(15) Au(12)-Au(25) 3.221(4) Au(13)-S(9) 2.378(16) Au(13)-Au(22) 2.883(4) Au(13)-Au(14) 2.900(4) Au(13)-Au(17) 2.981(4) S13

Au(14)-S(12) 2.328(17) Au(14)-S(17) 2.328(17) Au(15)-S(2) 2.358(15) Au(15)-Au(23) 3.003(4) Au(16)-S(1) 2.248(14) Au(16)-S(16) 2.318(17) Au(17)-S(4) 2.264(15) Au(17)-S(17) 2.291(16) Au(18)-S(19) 2.267(18) Au(18)-S(6) 2.303(16) Au(19)-S(14) 2.267(16) Au(19)-S(2) 2.311(18) Au(20)-S(5) 2.296(15) Au(20)-S(12) 2.303(15) Au(21)-S(3) 2.219(16) Au(21)-S(11) 2.30(2) Au(22)-S(14) 2.266(18) Au(22)-S(9) 2.324(18) Au(23)-S(3) 2.197(14) Au(23)-S(10) 2.291(15) Au(24)-S(1) 2.279(18) Au(24)-S(15) 2.315(19) Au(25)-S(8) 2.290(16) Au(25)-S(11) 2.31(2) Au(26)-S(13) 2.303(17) Au(26)-S(7) 2.313(17) Au(27)-S(19) 2.296(18) Au(27)-S(18) 2.318(18) Au(28)-S(13) 2.275(17) Au(28)-S(20) 2.305(19) S(1)-C(1) 1.78(3) S(2)-C(19) 1.77(4) S(3)-C(97) 1.78(6) S(4)-C(79) 1.77(3) S(5)-C(127) 1.76(3) S(6)-C(67) 1.80(3) S14

S(7)-C(61) 1.72(3) S(8)-C(85) 1.76(4) S(9)-C(43) 1.86(3) S(10)-C(73) 1.79(3) S(12)-C(55) 1.79(5) S(13)-C(7) 1.80(4) S(14)-C(37) 1.81(4) S(15)-C(121) 1.77(4) S(16)-C(25) 1.78(4) S(17)-C(49) 1.76(5) S(18)-C(91) 1.80(6) S(19)-C(31) 1.80(4) S(20)-C(13) 1.83(5) C(1)-C(6) 1.388(18) C(1)-C(2) 1.392(18) C(2)-C(3) 1.390(18) C(3)-C(4) 1.390(18) C(4)-C(5) 1.393(18) C(4)-C(137) 1.49(9) C(5)-C(6) 1.392(17) C(7)-C(12) 1.389(17) C(7)-C(8) 1.393(17) C(8)-C(9) 1.395(17) C(9)-C(10) 1.389(17) C(10)-C(11) 1.395(18) C(10)-C(153) 1.61(9) C(11)-C(12) 1.392(18) C(13)-C(14) 1.387(18) C(13)-C(18) 1.388(18) C(14)-C(15) 1.391(18) C(15)-C(16) 1.388(18) C(16)-C(17) 1.391(18) C(16)-C(176) 1.71(12) C(17)-C(18) 1.392(18) C(19)-C(20) 1.393(18) C(19)-C(24) 1.393(18) S15

C(20)-C(21) 1.393(18) C(21)-C(22) 1.392(18) C(22)-C(23) 1.394(18) C(22)-C(164) 1.58(15) C(23)-C(24) 1.393(18) C(25)-C(26) 1.390(18) C(25)-C(30) 1.391(18) C(26)-C(27) 1.392(18) C(27)-C(28) 1.388(18) C(28)-C(29) 1.394(18) C(28)-C(157) 1.50(12) C(29)-C(30) 1.388(18) C(31)-C(36) 1.386(18) C(31)-C(32) 1.389(17) C(32)-C(33) 1.390(18) C(33)-C(34) 1.387(18) C(34)-C(35) 1.388(18) C(34)-C(200) 1.69(12) C(35)-C(36) 1.391(18) C(37)-C(42) 1.385(17) C(37)-C(38) 1.391(18) C(38)-C(39) 1.394(17) C(39)-C(40) 1.386(17) C(40)-C(41) 1.394(17) C(40)-C(133) 1.59(9) C(41)-C(42) 1.392(17) C(43)-C(48) 1.390(17) C(43)-C(44) 1.390(17) C(44)-C(45) 1.391(18) C(45)-C(46) 1.392(17) C(46)-C(47) 1.390(18) C(47)-C(48) 1.390(18) C(49)-C(50) 1.391(18) C(49)-C(54) 1.395(18) C(50)-C(51) 1.391(18) C(51)-C(52) 1.392(18) S16

C(52)-C(53) 1.393(18) C(52)-C(188) 1.83(13) C(53)-C(54) 1.392(18) C(55)-C(56) 1.388(18) C(55)-C(60) 1.389(18) C(56)-C(57) 1.390(18) C(57)-C(58) 1.389(18) C(58)-C(59) 1.387(18) C(59)-C(60) 1.389(18) C(61)-C(62) 1.389(17) C(61)-C(66) 1.394(17) C(62)-C(63) 1.388(18) C(63)-C(64) 1.393(18) C(64)-C(65) 1.391(18) C(64)-C(145) 1.65(7) C(65)-C(66) 1.388(17) C(67)-C(68) 1.391(17) C(67)-C(72) 1.391(17) C(68)-C(69) 1.387(17) C(69)-C(70) 1.389(17) C(70)-C(71) 1.395(17) C(71)-C(72) 1.382(17) C(73)-C(74) 1.391(17) C(73)-C(78) 1.393(17) C(74)-C(75) 1.394(18) C(75)-C(76) 1.388(17) C(76)-C(77) 1.394(17) C(76)-C(209) 1.51(6) C(77)-C(78) 1.391(18) C(79)-C(80) 1.390(17) C(79)-C(84) 1.393(17) C(80)-C(81) 1.393(17) C(81)-C(82) 1.392(17) C(82)-C(83) 1.391(17) C(82)-C(196) 1.69(8) C(83)-C(84) 1.390(17) S17

C(85)-C(86) 1.393(18) C(85)-C(90) 1.397(17) C(86)-C(87) 1.394(18) C(87)-C(88) 1.396(17) C(88)-C(89) 1.393(17) C(88)-C(212) 1.63(6) C(89)-C(90) 1.399(18) C(91)-C(92) 1.390(18) C(91)-C(96) 1.392(18) C(92)-C(93) 1.392(18) C(93)-C(94) 1.393(18) C(94)-C(95) 1.389(18) C(95)-C(96) 1.394(18) C(97)-C(102) 1.389(18) C(97)-C(98) 1.394(18) C(98)-C(99) 1.392(18) C(99)-C(100) 1.391(18) C(100)-C(101) 1.393(18) C(101)-C(102) 1.393(18) C(121)-C(122) 1.387(18) C(121)-C(126) 1.388(17) C(122)-C(123) 1.388(18) C(123)-C(124) 1.389(17) C(124)-C(125) 1.386(18) C(125)-C(126) 1.391(18) C(127)-C(132) 1.390(17) C(127)-C(128) 1.392(17) C(128)-C(129) 1.388(17) C(129)-C(130) 1.392(17) C(130)-C(131) 1.391(17) C(130)-C(149) 1.66(7) C(131)-C(132) 1.392(18) C(133)-C(135) 1.45(11) C(133)-C(134) 1.46(15) C(137)-C(138) 1.40(11) C(137)-C(140) 1.43(14) S18

C(137)-C(139) 1.66(14) C(145)-C(147) 1.41(13) C(145)-C(146) 1.45(12) C(145)-C(148) 1.58(13) C(149)-C(151) 1.40(9) C(149)-C(152) 1.51(11) C(149)-C(150) 1.66(11) C(153)-C(156) 1.44(14) C(153)-C(155) 1.44(18) C(153)-C(154) 1.65(14) C(157)-C(160) 1.4(2) C(157)-C(159) 1.44(17) C(157)-C(158) 1.55(16) C(161)-C(200) 1.23(16) C(162)-C(200) 1.6(2) C(164)-C(165) 1.63(18) C(164)-C(167) 1.71(18) C(164)-C(166) 1.8(2) C(176)-C(177) 1.54(2) C(176)-C(179) 1.54(2) C(176)-C(178) 1.54(2) C(188)-C(190) 1.54(2) C(188)-C(191) 1.54(2) C(188)-C(189) 1.54(2) C(196)-C(199) 1.53(12) C(196)-C(197) 1.53(13) C(196)-C(198) 1.58(11) C(209)-C(210) 1.33(8) C(209)-C(211) 1.40(9) Au(4)-Au(1)-Au(11) 115.28(11) Au(4)-Au(1)-Au(15) 61.47(9) Au(11)-Au(1)-Au(15) 117.81(11) Au(4)-Au(1)-Au(5) 118.66(11) Au(11)-Au(1)-Au(5) 60.83(9) Au(15)-Au(1)-Au(5) 178.62(12) S19

Au(4)-Au(1)-Au(10) 60.15(9) Au(11)-Au(1)-Au(10) 175.19(12) Au(15)-Au(1)-Au(10) 59.29(9) Au(5)-Au(1)-Au(10) 122.06(11) Au(4)-Au(1)-Au(8) 174.73(12) Au(11)-Au(1)-Au(8) 59.58(8) Au(15)-Au(1)-Au(8) 121.18(11) Au(5)-Au(1)-Au(8) 58.57(8) Au(10)-Au(1)-Au(8) 125.02(11) Au(4)-Au(1)-Au(2) 122.83(10) Au(11)-Au(1)-Au(2) 121.89(10) Au(15)-Au(1)-Au(2) 90.71(9) Au(5)-Au(1)-Au(2) 90.29(9) Au(10)-Au(1)-Au(2) 62.69(8) Au(8)-Au(1)-Au(2) 62.33(8) Au(4)-Au(1)-Au(12) 95.40(9) Au(11)-Au(1)-Au(12) 123.56(10) Au(15)-Au(1)-Au(12) 118.40(10) Au(5)-Au(1)-Au(12) 62.98(8) Au(10)-Au(1)-Au(12) 59.84(8) Au(8)-Au(1)-Au(12) 87.17(9) Au(2)-Au(1)-Au(12) 53.14(7) Au(4)-Au(1)-Au(3) 123.85(10) Au(11)-Au(1)-Au(3) 94.53(9) Au(15)-Au(1)-Au(3) 62.61(8) Au(5)-Au(1)-Au(3) 117.37(10) Au(10)-Au(1)-Au(3) 87.37(9) Au(8)-Au(1)-Au(3) 59.42(8) Au(2)-Au(1)-Au(3) 53.22(7) Au(12)-Au(1)-Au(3) 106.37(9) Au(4)-Au(1)-Au(21) 57.65(8) Au(11)-Au(1)-Au(21) 57.63(8) Au(15)-Au(1)-Au(21) 89.75(10) Au(5)-Au(1)-Au(21) 89.24(10) Au(10)-Au(1)-Au(21) 117.80(10) Au(8)-Au(1)-Au(21) 117.18(10) S20

Au(2)-Au(1)-Au(21) 179.46(11) Au(12)-Au(1)-Au(21) 126.80(10) Au(3)-Au(1)-Au(21) 126.83(10) Au(4)-Au(1)-Au(25) 61.13(8) Au(11)-Au(1)-Au(25) 93.59(10) Au(15)-Au(1)-Au(25) 121.98(10) Au(5)-Au(1)-Au(25) 58.39(8) Au(10)-Au(1)-Au(25) 85.39(9) Au(8)-Au(1)-Au(25) 116.74(10) Au(2)-Au(1)-Au(25) 113.44(10) Au(12)-Au(1)-Au(25) 60.30(8) Au(3)-Au(1)-Au(25) 166.67(11) Au(21)-Au(1)-Au(25) 66.50(9) Au(4)-Au(1)-Au(23) 93.45(9) Au(11)-Au(1)-Au(23) 59.95(8) Au(15)-Au(1)-Au(23) 58.50(8) Au(5)-Au(1)-Au(23) 120.19(10) Au(10)-Au(1)-Au(23) 117.62(10) Au(8)-Au(1)-Au(23) 84.80(9) Au(2)-Au(1)-Au(23) 113.97(10) Au(12)-Au(1)-Au(23) 167.07(11) Au(3)-Au(1)-Au(23) 60.76(8) Au(21)-Au(1)-Au(23) 66.07(9) Au(25)-Au(1)-Au(23) 132.57(10) Au(13)-Au(2)-Au(7) 109.79(11) Au(13)-Au(2)-Au(6) 117.04(11) Au(7)-Au(2)-Au(6) 62.07(9) Au(13)-Au(2)-Au(9) 62.06(9) Au(7)-Au(2)-Au(9) 116.77(11) Au(6)-Au(2)-Au(9) 178.40(12) Au(13)-Au(2)-Au(12) 170.32(13) Au(7)-Au(2)-Au(12) 60.53(9) Au(6)-Au(2)-Au(12) 59.47(9) Au(9)-Au(2)-Au(12) 121.17(11) Au(13)-Au(2)-Au(3) 60.67(9) Au(7)-Au(2)-Au(3) 170.45(12) S21

Au(6)-Au(2)-Au(3) 121.42(11) Au(9)-Au(2)-Au(3) 59.53(9) Au(12)-Au(2)-Au(3) 129.01(12) Au(13)-Au(2)-Au(8) 96.60(10) Au(7)-Au(2)-Au(8) 123.72(11) Au(6)-Au(2)-Au(8) 61.68(8) Au(9)-Au(2)-Au(8) 119.51(11) Au(12)-Au(2)-Au(8) 89.39(9) Au(3)-Au(2)-Au(8) 60.84(8) Au(13)-Au(2)-Au(10) 123.45(11) Au(7)-Au(2)-Au(10) 96.52(10) Au(6)-Au(2)-Au(10) 119.51(10) Au(9)-Au(2)-Au(10) 61.41(8) Au(12)-Au(2)-Au(10) 60.90(8) Au(3)-Au(2)-Au(10) 89.15(9) Au(8)-Au(2)-Au(10) 109.06(10) Au(13)-Au(2)-Au(1) 125.27(11) Au(7)-Au(2)-Au(1) 124.94(11) Au(6)-Au(2)-Au(1) 90.92(9) Au(9)-Au(2)-Au(1) 90.67(9) Au(12)-Au(2)-Au(1) 64.41(8) Au(3)-Au(2)-Au(1) 64.60(8) Au(8)-Au(2)-Au(1) 54.79(7) Au(10)-Au(2)-Au(1) 54.27(7) Au(13)-Au(2)-Au(17) 59.16(8) Au(7)-Au(2)-Au(17) 87.12(9) Au(6)-Au(2)-Au(17) 58.17(8) Au(9)-Au(2)-Au(17) 121.06(10) Au(12)-Au(2)-Au(17) 117.51(10) Au(3)-Au(2)-Au(17) 87.91(9) Au(8)-Au(2)-Au(17) 64.94(8) Au(10)-Au(2)-Au(17) 174.00(11) Au(1)-Au(2)-Au(17) 119.73(9) Au(13)-Au(2)-Au(20) 87.19(9) Au(7)-Au(2)-Au(20) 58.98(8) Au(6)-Au(2)-Au(20) 120.87(10) S22

Au(9)-Au(2)-Au(20) 58.07(8) Au(12)-Au(2)-Au(20) 87.53(9) Au(3)-Au(2)-Au(20) 117.49(10) Au(8)-Au(2)-Au(20) 173.75(11) Au(10)-Au(2)-Au(20) 64.69(8) Au(1)-Au(2)-Au(20) 118.96(9) Au(17)-Au(2)-Au(20) 121.31(10) S(10)-Au(3)-Au(9) 134.9(4) S(10)-Au(3)-Au(13) 131.8(4) Au(9)-Au(3)-Au(13) 61.33(9) S(10)-Au(3)-Au(2) 163.5(4) Au(9)-Au(3)-Au(2) 59.69(9) Au(13)-Au(3)-Au(2) 58.41(9) S(10)-Au(3)-Au(8) 99.8(4) Au(9)-Au(3)-Au(8) 122.93(11) Au(13)-Au(3)-Au(8) 97.34(10) Au(2)-Au(3)-Au(8) 64.16(8) S(10)-Au(3)-Au(15) 91.0(4) Au(9)-Au(3)-Au(15) 64.85(8) Au(13)-Au(3)-Au(15) 125.90(11) Au(2)-Au(3)-Au(15) 90.14(9) Au(8)-Au(3)-Au(15) 107.05(10) S(10)-Au(3)-Au(1) 106.1(4) Au(9)-Au(3)-Au(1) 89.38(9) Au(13)-Au(3)-Au(1) 120.59(11) Au(2)-Au(3)-Au(1) 62.18(8) Au(8)-Au(3)-Au(1) 54.95(7) Au(15)-Au(3)-Au(1) 52.75(7) S(10)-Au(3)-Au(23) 44.7(4) Au(9)-Au(3)-Au(23) 120.89(11) Au(13)-Au(3)-Au(23) 176.47(11) Au(2)-Au(3)-Au(23) 124.91(11) Au(8)-Au(3)-Au(23) 83.68(9) Au(15)-Au(3)-Au(23) 56.68(8) Au(1)-Au(3)-Au(23) 62.74(8) S(18)-Au(4)-Au(1) 165.8(5) S23

S(18)-Au(4)-Au(10) 128.0(5) Au(1)-Au(4)-Au(10) 61.44(9) S(18)-Au(4)-Au(15) 132.6(4) Au(1)-Au(4)-Au(15) 60.15(9) Au(10)-Au(4)-Au(15) 59.27(9) S(18)-Au(4)-Au(21) 99.3(5) Au(1)-Au(4)-Au(21) 70.68(9) Au(10)-Au(4)-Au(21) 132.11(12) Au(15)-Au(4)-Au(21) 96.45(11) S(18)-Au(4)-Au(27) 50.1(5) Au(1)-Au(4)-Au(27) 143.97(12) Au(10)-Au(4)-Au(27) 89.55(10) Au(15)-Au(4)-Au(27) 87.45(10) Au(21)-Au(4)-Au(27) 133.13(12) S(18)-Au(4)-Au(25) 98.7(4) Au(1)-Au(4)-Au(25) 69.24(9) Au(10)-Au(4)-Au(25) 90.20(10) Au(15)-Au(4)-Au(25) 128.67(11) Au(21)-Au(4)-Au(25) 73.46(10) Au(27)-Au(4)-Au(25) 136.24(11) S(16)-Au(5)-Au(8) 137.6(4) S(16)-Au(5)-Au(1) 159.6(4) Au(8)-Au(5)-Au(1) 61.32(8) S(16)-Au(5)-Au(11) 132.6(4) Au(8)-Au(5)-Au(11) 59.77(9) Au(1)-Au(5)-Au(11) 58.61(8) S(16)-Au(5)-Au(25) 90.3(4) Au(8)-Au(5)-Au(25) 130.86(11) Au(1)-Au(5)-Au(25) 69.83(9) Au(11)-Au(5)-Au(25) 99.40(11) S(16)-Au(5)-Au(12) 103.9(4) Au(8)-Au(5)-Au(12) 89.01(10) Au(1)-Au(5)-Au(12) 63.84(8) Au(11)-Au(5)-Au(12) 122.22(11) Au(25)-Au(5)-Au(12) 64.04(9) S(16)-Au(5)-Au(6) 95.7(4) S24

Au(8)-Au(5)-Au(6) 60.75(8) Au(1)-Au(5)-Au(6) 89.04(9) Au(11)-Au(5)-Au(6) 120.32(10) Au(25)-Au(5)-Au(6) 115.49(10) Au(12)-Au(5)-Au(6) 52.15(7) S(7)-Au(6)-Au(12) 132.5(4) S(7)-Au(6)-Au(2) 165.4(4) Au(12)-Au(6)-Au(2) 60.66(9) S(7)-Au(6)-Au(7) 131.0(4) Au(12)-Au(6)-Au(7) 59.67(9) Au(2)-Au(6)-Au(7) 58.31(9) S(7)-Au(6)-Au(17) 97.0(4) Au(12)-Au(6)-Au(17) 130.51(11) Au(2)-Au(6)-Au(17) 70.03(9) Au(7)-Au(6)-Au(17) 91.74(10) S(7)-Au(6)-Au(8) 105.7(4) Au(12)-Au(6)-Au(8) 91.44(10) Au(2)-Au(6)-Au(8) 64.20(8) Au(7)-Au(6)-Au(8) 122.49(11) Au(17)-Au(6)-Au(8) 69.84(9) S(7)-Au(6)-Au(5) 92.0(4) Au(12)-Au(6)-Au(5) 63.38(8) Au(2)-Au(6)-Au(5) 89.75(9) Au(7)-Au(6)-Au(5) 122.79(10) Au(17)-Au(6)-Au(5) 122.57(10) Au(8)-Au(6)-Au(5) 53.20(8) S(15)-Au(7)-Au(2) 164.8(5) S(15)-Au(7)-Au(12) 134.4(5) Au(2)-Au(7)-Au(12) 60.79(9) S(15)-Au(7)-Au(6) 125.5(5) Au(2)-Au(7)-Au(6) 59.62(9) Au(12)-Au(7)-Au(6) 58.77(9) S(15)-Au(7)-Au(24) 51.3(5) Au(2)-Au(7)-Au(24) 141.93(12) Au(12)-Au(7)-Au(24) 87.39(11) Au(6)-Au(7)-Au(24) 86.91(10) S25

S(15)-Au(7)-Au(14) 89.2(5) Au(2)-Au(7)-Au(14) 75.68(10) Au(12)-Au(7)-Au(14) 136.48(12) Au(6)-Au(7)-Au(14) 100.04(10) Au(24)-Au(7)-Au(14) 132.11(12) S(15)-Au(7)-Au(20) 104.1(5) Au(2)-Au(7)-Au(20) 70.30(9) Au(12)-Au(7)-Au(20) 93.86(10) Au(6)-Au(7)-Au(20) 129.71(11) Au(24)-Au(7)-Au(20) 137.02(11) Au(14)-Au(7)-Au(20) 70.23(10) S(4)-Au(8)-Au(5) 151.7(4) S(4)-Au(8)-Au(11) 135.9(4) Au(5)-Au(8)-Au(11) 61.04(9) S(4)-Au(8)-Au(1) 144.8(3) Au(5)-Au(8)-Au(1) 60.11(8) Au(11)-Au(8)-Au(1) 58.63(8) S(4)-Au(8)-Au(3) 79.6(3) Au(5)-Au(8)-Au(3) 125.01(11) Au(11)-Au(8)-Au(3) 97.91(10) Au(1)-Au(8)-Au(3) 65.62(8) S(4)-Au(8)-Au(6) 94.6(4) Au(5)-Au(8)-Au(6) 66.05(9) Au(11)-Au(8)-Au(6) 126.87(11) Au(1)-Au(8)-Au(6) 91.33(9) Au(3)-Au(8)-Au(6) 108.28(10) S(4)-Au(8)-Au(2) 93.3(3) Au(5)-Au(8)-Au(2) 91.45(9) Au(11)-Au(8)-Au(2) 121.49(10) Au(1)-Au(8)-Au(2) 62.88(8) Au(3)-Au(8)-Au(2) 55.00(8) Au(6)-Au(8)-Au(2) 54.12(8) S(6)-Au(9)-Au(3) 131.9(4) S(6)-Au(9)-Au(2) 165.7(4) Au(3)-Au(9)-Au(2) 60.78(9) S(6)-Au(9)-Au(13) 131.2(4) S26

Au(3)-Au(9)-Au(13) 59.82(9) Au(2)-Au(9)-Au(13) 58.26(9) S(6)-Au(9)-Au(20) 97.2(4) Au(3)-Au(9)-Au(20) 130.85(11) Au(2)-Au(9)-Au(20) 70.22(9) Au(13)-Au(9)-Au(20) 91.96(10) S(6)-Au(9)-Au(10) 105.4(4) Au(3)-Au(9)-Au(10) 91.50(10) Au(2)-Au(9)-Au(10) 64.43(8) Au(13)-Au(9)-Au(10) 122.67(11) Au(20)-Au(9)-Au(10) 69.84(9) S(6)-Au(9)-Au(15) 91.8(4) Au(3)-Au(9)-Au(15) 62.74(8) Au(2)-Au(9)-Au(15) 89.53(9) Au(13)-Au(9)-Au(15) 122.30(11) Au(20)-Au(9)-Au(15) 122.77(10) Au(10)-Au(9)-Au(15) 53.34(8) S(5)-Au(10)-Au(15) 152.7(4) S(5)-Au(10)-Au(4) 134.8(4) Au(15)-Au(10)-Au(4) 61.03(9) S(5)-Au(10)-Au(1) 144.7(4) Au(15)-Au(10)-Au(1) 59.74(9) Au(4)-Au(10)-Au(1) 58.41(9) S(5)-Au(10)-Au(12) 79.4(4) Au(15)-Au(10)-Au(12) 124.49(11) Au(4)-Au(10)-Au(12) 98.00(10) Au(1)-Au(10)-Au(12) 65.57(8) S(5)-Au(10)-Au(9) 95.6(4) Au(15)-Au(10)-Au(9) 66.27(9) Au(4)-Au(10)-Au(9) 127.11(11) Au(1)-Au(10)-Au(9) 91.70(9) Au(12)-Au(10)-Au(9) 107.99(10) S(5)-Au(10)-Au(2) 94.1(3) Au(15)-Au(10)-Au(2) 91.16(9) Au(4)-Au(10)-Au(2) 121.43(11) Au(1)-Au(10)-Au(2) 63.04(8) S27

Au(12)-Au(10)-Au(2) 54.72(8) Au(9)-Au(10)-Au(2) 54.16(8) S(20)-Au(11)-Au(1) 166.6(5) S(20)-Au(11)-Au(8) 127.8(5) Au(1)-Au(11)-Au(8) 61.80(9) S(20)-Au(11)-Au(5) 131.1(5) Au(1)-Au(11)-Au(5) 60.56(9) Au(8)-Au(11)-Au(5) 59.19(9) S(20)-Au(11)-Au(21) 99.7(5) Au(1)-Au(11)-Au(21) 70.35(9) Au(8)-Au(11)-Au(21) 132.12(12) Au(5)-Au(11)-Au(21) 96.32(11) S(20)-Au(11)-Au(28) 49.5(5) Au(1)-Au(11)-Au(28) 143.90(12) Au(8)-Au(11)-Au(28) 89.69(10) Au(5)-Au(11)-Au(28) 86.51(10) Au(21)-Au(11)-Au(28) 132.36(12) S(20)-Au(11)-Au(23) 99.1(4) Au(1)-Au(11)-Au(23) 69.94(9) Au(8)-Au(11)-Au(23) 91.07(10) Au(5)-Au(11)-Au(23) 129.78(11) Au(21)-Au(11)-Au(23) 73.64(10) Au(28)-Au(11)-Au(23) 136.65(11) S(8)-Au(12)-Au(6) 134.9(4) S(8)-Au(12)-Au(7) 130.6(4) Au(6)-Au(12)-Au(7) 61.56(9) S(8)-Au(12)-Au(2) 163.8(4) Au(6)-Au(12)-Au(2) 59.87(9) Au(7)-Au(12)-Au(2) 58.68(9) S(8)-Au(12)-Au(10) 99.7(4) Au(6)-Au(12)-Au(10) 123.33(11) Au(7)-Au(12)-Au(10) 97.61(10) Au(2)-Au(12)-Au(10) 64.38(8) S(8)-Au(12)-Au(5) 92.1(4) Au(6)-Au(12)-Au(5) 64.47(8) Au(7)-Au(12)-Au(5) 125.75(10) S28

Au(2)-Au(12)-Au(5) 89.95(9) Au(10)-Au(12)-Au(5) 107.20(10) S(8)-Au(12)-Au(1) 106.5(4) Au(6)-Au(12)-Au(1) 90.01(9) Au(7)-Au(12)-Au(1) 121.12(11) Au(2)-Au(12)-Au(1) 62.45(8) Au(10)-Au(12)-Au(1) 54.60(8) Au(5)-Au(12)-Au(1) 53.18(7) S(8)-Au(12)-Au(25) 45.3(4) Au(6)-Au(12)-Au(25) 120.45(11) Au(7)-Au(12)-Au(25) 175.83(12) Au(2)-Au(12)-Au(25) 125.42(11) Au(10)-Au(12)-Au(25) 84.25(9) Au(5)-Au(12)-Au(25) 56.77(8) Au(1)-Au(12)-Au(25) 62.98(8) S(9)-Au(13)-Au(2) 164.3(5) S(9)-Au(13)-Au(3) 134.8(5) Au(2)-Au(13)-Au(3) 60.92(9) S(9)-Au(13)-Au(9) 125.4(4) Au(2)-Au(13)-Au(9) 59.68(9) Au(3)-Au(13)-Au(9) 58.85(9) S(9)-Au(13)-Au(22) 51.3(5) Au(2)-Au(13)-Au(22) 142.36(12) Au(3)-Au(13)-Au(22) 87.43(11) Au(9)-Au(13)-Au(22) 87.43(10) S(9)-Au(13)-Au(14) 88.6(5) Au(2)-Au(13)-Au(14) 75.64(10) Au(3)-Au(13)-Au(14) 136.55(12) Au(9)-Au(13)-Au(14) 99.58(11) Au(22)-Au(13)-Au(14) 131.94(12) S(9)-Au(13)-Au(17) 104.2(4) Au(2)-Au(13)-Au(17) 70.06(9) Au(3)-Au(13)-Au(17) 94.00(10) Au(9)-Au(13)-Au(17) 129.55(11) Au(22)-Au(13)-Au(17) 136.80(11) Au(14)-Au(13)-Au(17) 70.43(10) S29

S(12)-Au(14)-S(17) 175.8(6) S(12)-Au(14)-Au(7) 96.8(4) S(17)-Au(14)-Au(7) 85.3(4) S(12)-Au(14)-Au(13) 86.8(5) S(17)-Au(14)-Au(13) 96.5(4) Au(7)-Au(14)-Au(13) 98.88(11) S(2)-Au(15)-Au(10) 136.7(4) S(2)-Au(15)-Au(1) 160.7(4) Au(10)-Au(15)-Au(1) 60.98(9) S(2)-Au(15)-Au(4) 132.8(4) Au(10)-Au(15)-Au(4) 59.70(9) Au(1)-Au(15)-Au(4) 58.38(8) S(2)-Au(15)-Au(23) 91.0(4) Au(10)-Au(15)-Au(23) 131.15(11) Au(1)-Au(15)-Au(23) 70.39(9) Au(4)-Au(15)-Au(23) 98.96(11) S(2)-Au(15)-Au(3) 103.3(4) Au(10)-Au(15)-Au(3) 89.31(10) Au(1)-Au(15)-Au(3) 64.64(8) Au(4)-Au(15)-Au(3) 122.80(11) Au(23)-Au(15)-Au(3) 65.00(9) S(2)-Au(15)-Au(9) 95.0(5) Au(10)-Au(15)-Au(9) 60.39(8) Au(1)-Au(15)-Au(9) 89.07(9) Au(4)-Au(15)-Au(9) 119.93(11) Au(23)-Au(15)-Au(9) 116.82(10) Au(3)-Au(15)-Au(9) 52.40(7) S(1)-Au(16)-S(16) 171.1(6) S(4)-Au(17)-S(17) 174.2(5) S(4)-Au(17)-Au(6) 96.8(3) S(17)-Au(17)-Au(6) 88.1(4) S(4)-Au(17)-Au(13) 86.8(3) S(17)-Au(17)-Au(13) 95.1(5) Au(6)-Au(17)-Au(13) 102.38(10) S(4)-Au(17)-Au(2) 89.0(3) S(17)-Au(17)-Au(2) 96.5(4) S30

Au(6)-Au(17)-Au(2) 51.80(7) Au(13)-Au(17)-Au(2) 50.79(7) S(19)-Au(18)-S(6) 171.6(6) S(14)-Au(19)-S(2) 171.7(6) S(5)-Au(20)-S(12) 173.2(6) S(5)-Au(20)-Au(9) 96.8(4) S(12)-Au(20)-Au(9) 89.1(5) S(5)-Au(20)-Au(7) 87.0(4) S(12)-Au(20)-Au(7) 95.1(5) Au(9)-Au(20)-Au(7) 102.21(10) S(5)-Au(20)-Au(2) 89.0(3) S(12)-Au(20)-Au(2) 97.3(4) Au(9)-Au(20)-Au(2) 51.70(7) Au(7)-Au(20)-Au(2) 50.72(7) S(3)-Au(21)-S(11) 177.6(6) S(3)-Au(21)-Au(4) 92.1(4) S(11)-Au(21)-Au(4) 90.0(5) S(3)-Au(21)-Au(11) 86.9(4) S(11)-Au(21)-Au(11) 93.8(5) Au(4)-Au(21)-Au(11) 103.68(11) S(3)-Au(21)-Au(1) 89.5(4) S(11)-Au(21)-Au(1) 92.7(5) Au(4)-Au(21)-Au(1) 51.66(8) Au(11)-Au(21)-Au(1) 52.02(8) S(14)-Au(22)-S(9) 176.3(6) S(14)-Au(22)-Au(13) 129.8(4) S(9)-Au(22)-Au(13) 53.1(4) S(3)-Au(23)-S(10) 167.9(6) S(3)-Au(23)-Au(15) 86.5(4) S(10)-Au(23)-Au(15) 94.0(4) S(3)-Au(23)-Au(11) 83.5(4) S(10)-Au(23)-Au(11) 108.2(4) Au(15)-Au(23)-Au(11) 100.75(10) S(3)-Au(23)-Au(3) 140.2(4) S(10)-Au(23)-Au(3) 46.7(4) Au(15)-Au(23)-Au(3) 58.32(8) S31

Au(11)-Au(23)-Au(3) 85.41(9) S(3)-Au(23)-Au(1) 87.8(4) S(10)-Au(23)-Au(1) 101.9(4) Au(15)-Au(23)-Au(1) 51.11(7) Au(11)-Au(23)-Au(1) 50.11(7) Au(3)-Au(23)-Au(1) 56.50(7) S(1)-Au(24)-S(15) 176.5(6) S(1)-Au(24)-Au(7) 129.6(4) S(15)-Au(24)-Au(7) 51.8(4) S(8)-Au(25)-S(11) 165.4(7) S(8)-Au(25)-Au(5) 95.9(4) S(11)-Au(25)-Au(5) 87.7(5) S(8)-Au(25)-Au(4) 107.9(4) S(11)-Au(25)-Au(4) 85.1(5) Au(5)-Au(25)-Au(4) 100.80(10) S(8)-Au(25)-Au(12) 47.4(4) S(11)-Au(25)-Au(12) 143.1(5) Au(5)-Au(25)-Au(12) 59.19(8) Au(4)-Au(25)-Au(12) 85.63(9) S(8)-Au(25)-Au(1) 102.5(4) S(11)-Au(25)-Au(1) 90.9(6) Au(5)-Au(25)-Au(1) 51.78(7) Au(4)-Au(25)-Au(1) 49.63(7) Au(12)-Au(25)-Au(1) 56.72(7) S(13)-Au(26)-S(7) 171.6(6) S(19)-Au(27)-S(18) 175.4(6) S(19)-Au(27)-Au(4) 130.7(5) S(18)-Au(27)-Au(4) 51.7(4) S(13)-Au(28)-S(20) 174.7(7) S(13)-Au(28)-Au(11) 131.8(4) S(20)-Au(28)-Au(11) 51.9(4) C(1)-S(1)-Au(16) 110.4(16) C(1)-S(1)-Au(24) 104.0(18) Au(16)-S(1)-Au(24) 106.3(7) C(19)-S(2)-Au(19) 106.4(17) C(19)-S(2)-Au(15) 110.0(19) S32

Au(19)-S(2)-Au(15) 98.7(6) C(97)-S(3)-Au(23) 114(3) C(97)-S(3)-Au(21) 104(3) Au(23)-S(3)-Au(21) 108.1(7) C(79)-S(4)-Au(17) 106.5(15) C(79)-S(4)-Au(8) 109.6(15) Au(17)-S(4)-Au(8) 94.5(5) C(127)-S(5)-Au(20) 106.6(16) C(127)-S(5)-Au(10) 112.5(15) Au(20)-S(5)-Au(10) 93.6(5) C(67)-S(6)-Au(18) 110.0(14) C(67)-S(6)-Au(9) 109.0(18) Au(18)-S(6)-Au(9) 102.4(6) C(61)-S(7)-Au(26) 110.7(14) C(61)-S(7)-Au(6) 107.3(18) Au(26)-S(7)-Au(6) 102.4(6) C(85)-S(8)-Au(25) 109.7(16) C(85)-S(8)-Au(12) 108.7(19) Au(25)-S(8)-Au(12) 87.4(5) C(43)-S(9)-Au(22) 100.1(16) C(43)-S(9)-Au(13) 108.8(15) Au(22)-S(9)-Au(13) 75.6(5) C(73)-S(10)-Au(23) 109.4(14) C(73)-S(10)-Au(3) 111.0(17) Au(23)-S(10)-Au(3) 88.6(5) Au(21)-S(11)-Au(25) 102.0(7) C(55)-S(12)-Au(20) 108(2) C(55)-S(12)-Au(14) 109(2) Au(20)-S(12)-Au(14) 93.7(6) C(7)-S(13)-Au(28) 103.2(16) C(7)-S(13)-Au(26) 107.4(17) Au(28)-S(13)-Au(26) 103.6(7) C(37)-S(14)-Au(22) 102.5(19) C(37)-S(14)-Au(19) 110.6(17) Au(22)-S(14)-Au(19) 106.0(7) C(121)-S(15)-Au(24) 100.1(19) S33

C(121)-S(15)-Au(7) 111.2(17) Au(24)-S(15)-Au(7) 76.9(5) C(25)-S(16)-Au(16) 103.9(17) C(25)-S(16)-Au(5) 109.4(19) Au(16)-S(16)-Au(5) 97.8(6) C(49)-S(17)-Au(17) 108(2) C(49)-S(17)-Au(14) 107(2) Au(17)-S(17)-Au(14) 94.5(6) C(91)-S(18)-Au(27) 98(3) C(91)-S(18)-Au(4) 107(3) Au(27)-S(18)-Au(4) 78.1(5) C(31)-S(19)-Au(18) 108.5(18) C(31)-S(19)-Au(27) 103.6(18) Au(18)-S(19)-Au(27) 104.1(7) C(13)-S(20)-Au(28) 103(2) C(13)-S(20)-Au(11) 104(2) Au(28)-S(20)-Au(11) 78.6(5) C(6)-C(1)-C(2) 119.9(12) C(6)-C(1)-S(1) 118(3) C(2)-C(1)-S(1) 122(3) C(3)-C(2)-C(1) 120.0(12) C(2)-C(3)-C(4) 120.1(12) C(3)-C(4)-C(5) 119.9(12) C(3)-C(4)-C(137) 121(4) C(5)-C(4)-C(137) 119(4) C(6)-C(5)-C(4) 119.9(12) C(1)-C(6)-C(5) 120.2(12) C(12)-C(7)-C(8) 120.0(12) C(12)-C(7)-S(13) 125(3) C(8)-C(7)-S(13) 114(3) C(7)-C(8)-C(9) 119.8(12) C(10)-C(9)-C(8) 120.2(12) C(9)-C(10)-C(11) 119.9(12) C(9)-C(10)-C(153) 121(4) C(11)-C(10)-C(153) 119(4) C(12)-C(11)-C(10) 119.8(12) S34

C(7)-C(12)-C(11) 120.2(12) C(14)-C(13)-C(18) 120.0(12) C(14)-C(13)-S(20) 127(4) C(18)-C(13)-S(20) 113(4) C(13)-C(14)-C(15) 119.9(12) C(16)-C(15)-C(14) 120.1(12) C(15)-C(16)-C(17) 120.0(12) C(15)-C(16)-C(176) 117(5) C(17)-C(16)-C(176) 122(5) C(16)-C(17)-C(18) 119.8(12) C(13)-C(18)-C(17) 120.1(12) C(20)-C(19)-C(24) 119.9(12) C(20)-C(19)-S(2) 123(3) C(24)-C(19)-S(2) 117(3) C(19)-C(20)-C(21) 120.0(12) C(22)-C(21)-C(20) 120.2(12) C(21)-C(22)-C(23) 119.8(12) C(21)-C(22)-C(164) 105(6) C(23)-C(22)-C(164) 135(6) C(24)-C(23)-C(22) 120.0(12) C(23)-C(24)-C(19) 120.1(12) C(26)-C(25)-C(30) 120.0(12) C(26)-C(25)-S(16) 124(3) C(30)-C(25)-S(16) 116(3) C(25)-C(26)-C(27) 120.0(12) C(28)-C(27)-C(26) 120.0(12) C(27)-C(28)-C(29) 120.1(12) C(27)-C(28)-C(157) 119(6) C(29)-C(28)-C(157) 121(6) C(30)-C(29)-C(28) 119.9(12) C(29)-C(30)-C(25) 120.1(12) C(36)-C(31)-C(32) 120.0(12) C(36)-C(31)-S(19) 119(3) C(32)-C(31)-S(19) 120(3) C(31)-C(32)-C(33) 119.9(12) C(34)-C(33)-C(32) 120.0(12) S35

C(33)-C(34)-C(35) 120.2(12) C(33)-C(34)-C(200) 118(5) C(35)-C(34)-C(200) 121(5) C(34)-C(35)-C(36) 119.8(12) C(31)-C(36)-C(35) 120.1(12) C(42)-C(37)-C(38) 120.3(12) C(42)-C(37)-S(14) 121(3) C(38)-C(37)-S(14) 118(3) C(37)-C(38)-C(39) 119.6(12) C(40)-C(39)-C(38) 120.1(12) C(39)-C(40)-C(41) 120.1(12) C(39)-C(40)-C(133) 124(4) C(41)-C(40)-C(133) 116(4) C(42)-C(41)-C(40) 119.5(12) C(37)-C(42)-C(41) 120.1(12) C(48)-C(43)-C(44) 120.0(12) C(48)-C(43)-S(9) 119(2) C(44)-C(43)-S(9) 121(2) C(43)-C(44)-C(45) 120.1(12) C(44)-C(45)-C(46) 119.9(12) C(47)-C(46)-C(45) 120.0(12) C(46)-C(47)-C(48) 120.0(12) C(43)-C(48)-C(47) 120.0(12) C(50)-C(49)-C(54) 119.9(12) C(50)-C(49)-S(17) 123(4) C(54)-C(49)-S(17) 117(4) C(51)-C(50)-C(49) 120.1(12) C(50)-C(51)-C(52) 120.0(12) C(51)-C(52)-C(53) 119.9(12) C(51)-C(52)-C(188) 114(5) C(53)-C(52)-C(188) 123(5) C(54)-C(53)-C(52) 120.1(12) C(53)-C(54)-C(49) 119.8(12) C(56)-C(55)-C(60) 120.0(12) C(56)-C(55)-S(12) 117(4) C(60)-C(55)-S(12) 123(4) S36

C(55)-C(56)-C(57) 120.0(12) C(58)-C(57)-C(56) 119.9(12) C(59)-C(58)-C(57) 120.0(12) C(58)-C(59)-C(60) 120.0(12) C(59)-C(60)-C(55) 120.0(12) C(62)-C(61)-C(66) 119.7(12) C(62)-C(61)-S(7) 123(2) C(66)-C(61)-S(7) 116(2) C(63)-C(62)-C(61) 120.4(12) C(62)-C(63)-C(64) 119.9(12) C(65)-C(64)-C(63) 119.7(12) C(65)-C(64)-C(145) 121(3) C(63)-C(64)-C(145) 119(4) C(66)-C(65)-C(64) 120.2(12) C(65)-C(66)-C(61) 120.0(12) C(68)-C(67)-C(72) 119.6(12) C(68)-C(67)-S(6) 119(2) C(72)-C(67)-S(6) 121(2) C(69)-C(68)-C(67) 120.0(12) C(68)-C(69)-C(70) 120.3(12) C(69)-C(70)-C(71) 119.6(12) C(72)-C(71)-C(70) 119.9(12) C(71)-C(72)-C(67) 120.5(12) C(74)-C(73)-C(78) 120.0(12) C(74)-C(73)-S(10) 117(2) C(78)-C(73)-S(10) 123(2) C(73)-C(74)-C(75) 119.9(12) C(76)-C(75)-C(74) 120.1(12) C(75)-C(76)-C(77) 119.9(12) C(75)-C(76)-C(209) 100(3) C(77)-C(76)-C(209) 140(3) C(78)-C(77)-C(76) 120.0(12) C(77)-C(78)-C(73) 119.9(12) C(80)-C(79)-C(84) 119.8(12) C(80)-C(79)-S(4) 120(2) C(84)-C(79)-S(4) 120(2) S37

C(79)-C(80)-C(81) 120.1(12) C(82)-C(81)-C(80) 120.0(12) C(83)-C(82)-C(81) 119.8(12) C(83)-C(82)-C(196) 119(3) C(81)-C(82)-C(196) 121(3) C(84)-C(83)-C(82) 120.1(12) C(83)-C(84)-C(79) 120.1(12) C(86)-C(85)-C(90) 120.0(12) C(86)-C(85)-S(8) 117(3) C(90)-C(85)-S(8) 122(3) C(85)-C(86)-C(87) 120.2(12) C(86)-C(87)-C(88) 119.9(12) C(89)-C(88)-C(87) 119.8(12) C(89)-C(88)-C(212) 138(3) C(87)-C(88)-C(212) 101(3) C(88)-C(89)-C(90) 120.2(12) C(85)-C(90)-C(89) 119.5(12) C(92)-C(91)-C(96) 120.2(12) C(92)-C(91)-S(18) 114(5) C(96)-C(91)-S(18) 126(5) C(91)-C(92)-C(93) 120.1(12) C(92)-C(93)-C(94) 119.8(12) C(95)-C(94)-C(93) 120.1(12) C(94)-C(95)-C(96) 120.1(12) C(91)-C(96)-C(95) 119.7(12) C(102)-C(97)-C(98) 120.0(12) C(102)-C(97)-S(3) 125(5) C(98)-C(97)-S(3) 115(5) C(99)-C(98)-C(97) 119.8(12) C(100)-C(99)-C(98) 120.2(12) C(99)-C(100)-C(101) 120.0(12) C(102)-C(101)-C(100) 119.8(12) C(97)-C(102)-C(101) 120.2(12) C(122)-C(121)-C(126) 120.2(12) C(122)-C(121)-S(15) 121(3) C(126)-C(121)-S(15) 118(3) S38

C(121)-C(122)-C(123) 120.0(12) C(122)-C(123)-C(124) 119.7(12) C(125)-C(124)-C(123) 120.2(12) C(124)-C(125)-C(126) 119.7(12) C(121)-C(126)-C(125) 119.7(12) C(132)-C(127)-C(128) 119.8(12) C(132)-C(127)-S(5) 118(2) C(128)-C(127)-S(5) 122(2) C(129)-C(128)-C(127) 120.2(12) C(128)-C(129)-C(130) 119.9(12) C(131)-C(130)-C(129) 119.9(12) C(131)-C(130)-C(149) 120(3) C(129)-C(130)-C(149) 120(3) C(130)-C(131)-C(132) 120.1(12) C(127)-C(132)-C(131) 119.9(12) C(135)-C(133)-C(134) 117(9) C(135)-C(133)-C(40) 109(6) C(134)-C(133)-C(40) 105(8) C(138)-C(137)-C(140) 103(8) C(138)-C(137)-C(4) 112(7) C(140)-C(137)-C(4) 118(8) C(138)-C(137)-C(139) 101(7) C(140)-C(137)-C(139) 110(8) C(4)-C(137)-C(139) 111(7) C(147)-C(145)-C(146) 118(8) C(147)-C(145)-C(148) 103(7) C(146)-C(145)-C(148) 107(7) C(147)-C(145)-C(64) 112(7) C(146)-C(145)-C(64) 108(6) C(148)-C(145)-C(64) 108(6) C(151)-C(149)-C(152) 103(6) C(151)-C(149)-C(130) 113(5) C(152)-C(149)-C(130) 102(5) C(151)-C(149)-C(150) 119(6) C(152)-C(149)-C(150) 106(6) C(130)-C(149)-C(150) 110(5) S39

C(156)-C(153)-C(155) 105(10) C(156)-C(153)-C(10) 112(8) C(155)-C(153)-C(10) 112(9) C(156)-C(153)-C(154) 114(9) C(155)-C(153)-C(154) 116(10) C(10)-C(153)-C(154) 97(7) C(160)-C(157)-C(159) 98(10) C(160)-C(157)-C(28) 107(10) C(159)-C(157)-C(28) 116(10) C(160)-C(157)-C(158) 114(10) C(159)-C(157)-C(158) 111(10) C(28)-C(157)-C(158) 112(9) C(22)-C(164)-C(165) 105(10) C(22)-C(164)-C(167) 100(9) C(165)-C(164)-C(167) 112(10) C(22)-C(164)-C(166) 121(10) C(165)-C(164)-C(166) 110(10) C(167)-C(164)-C(166) 109(10) C(177)-C(176)-C(179) 117(4) C(177)-C(176)-C(178) 117(4) C(179)-C(176)-C(178) 117(4) C(177)-C(176)-C(16) 103(10) C(179)-C(176)-C(16) 99(9) C(178)-C(176)-C(16) 98(8) C(190)-C(188)-C(191) 113(7) C(190)-C(188)-C(189) 113(7) C(191)-C(188)-C(189) 113(6) C(190)-C(188)-C(52) 94(10) C(191)-C(188)-C(52) 99(8) C(189)-C(188)-C(52) 123(10) C(199)-C(196)-C(197) 115(8) C(199)-C(196)-C(198) 111(7) C(197)-C(196)-C(198) 117(7) C(199)-C(196)-C(82) 100(6) C(197)-C(196)-C(82) 103(6) C(198)-C(196)-C(82) 107(5) S40

C(161)-C(200)-C(162) 136(10) C(161)-C(200)-C(34) 117(10) C(162)-C(200)-C(34) 108(10) C(210)-C(209)-C(211) 120(6) C(210)-C(209)-C(76) 122(5) C(211)-C(209)-C(76) 118(5) Symmetry transformations used to generate equivalent atoms: S41

Table 4. Anisotropic displacement parameters (Å 2 x 10 3 ) for Au 28 SR 20. The anisotropic displacement factor exponent takes the form: -2π 2 [ h 2 a* 2 U 11 +... + 2 h k a* b* U 12 ] U 11 U 22 U 33 U 23 U 13 U 12 Au(1) 14(1) 19(1) 13(1) -1(1) 1(1) -1(1) Au(2) 11(1) 25(1) 18(1) 2(1) 4(1) -3(1) Au(3) 15(1) 32(2) 16(1) 0(1) 4(1) -2(1) Au(4) 20(1) 26(2) 25(2) 4(1) 7(1) -3(1) Au(5) 17(1) 29(2) 21(2) 2(1) 7(1) 6(1) Au(6) 21(1) 19(1) 20(2) -2(1) -1(1) 0(1) Au(7) 21(1) 26(2) 25(2) 4(1) -3(1) -1(1) Au(8) 13(1) 26(1) 19(1) 3(1) 1(1) -3(1) Au(9) 20(1) 28(2) 15(1) 0(1) 2(1) -7(1) Au(10) 15(1) 24(1) 21(2) 1(1) 1(1) -5(1) Au(11) 22(1) 26(1) 21(2) 6(1) 6(1) 3(1) Au(12) 14(1) 26(1) 23(2) -1(1) 1(1) -3(1) Au(13) 23(2) 29(2) 23(2) 5(1) 3(1) -11(1) Au(14) 29(2) 36(2) 43(2) 19(1) -3(1) -5(1) Au(15) 18(1) 28(2) 24(2) 0(1) 9(1) 0(1) Au(16) 36(2) 34(2) 29(2) 0(1) 9(1) 7(1) Au(17) 23(2) 29(2) 29(2) 5(1) 0(1) -8(1) Au(18) 38(2) 39(2) 27(2) 1(1) 7(1) -2(1) Au(19) 36(2) 42(2) 28(2) 1(1) 11(1) -2(1) Au(20) 26(2) 29(2) 23(2) 6(1) -4(1) -2(1) Au(21) 56(2) 32(2) 37(2) 10(1) -9(2) -6(1) Au(22) 37(2) 48(2) 28(2) -3(1) 13(1) -11(1) Au(23) 23(2) 37(2) 37(2) -6(1) 2(1) -3(1) Au(24) 37(2) 40(2) 31(2) -3(1) 2(1) 12(1) Au(25) 23(2) 53(2) 27(2) 1(1) 5(1) -2(1) Au(26) 35(2) 40(2) 27(2) 2(1) 4(1) 2(1) Au(27) 37(2) 39(2) 40(2) 2(2) 7(1) -9(1) Au(28) 33(2) 56(2) 32(2) 3(2) 1(1) 10(1) S(1) 29(9) 27(9) 48(11) 9(8) -7(8) 19(7) S(2) 26(9) 39(10) 24(9) -21(8) 4(7) 11(7) S(3) 41(10) 28(9) 11(8) 4(7) 5(7) -11(7) S42

S(4) 20(8) 20(8) 9(8) -2(6) 0(6) -15(6) S(5) 24(8) 22(8) 13(8) 3(7) -14(6) 0(6) S(6) 33(10) 36(10) 20(9) 3(8) 7(7) -6(7) S(7) 28(9) 25(9) 43(11) 0(8) 4(8) -9(7) S(8) 10(8) 37(9) 30(9) -1(8) 8(7) -3(7) S(9) 45(11) 39(10) 38(11) 5(9) 11(8) -21(8) S(10) 13(7) 48(9) 31(9) 8(7) 13(6) -7(7) S(11) 90(16) 35(11) 39(12) 12(9) -1(10) -9(10) S(12) 52(11) 56(12) 29(10) 33(9) -13(8) -36(9) S(13) 27(9) 37(10) 48(11) 8(9) 0(8) 3(8) S(14) 42(11) 49(11) 21(9) -2(8) 14(8) -14(8) S(15) 22(9) 41(10) 55(12) 10(9) 1(8) 22(8) S(16) 31(9) 21(8) 36(10) -9(8) 22(8) -3(7) S(17) 22(9) 33(10) 54(12) 12(9) -6(8) 0(7) S(18) 41(11) 30(10) 56(12) 12(9) 18(9) -17(8) S(19) 40(11) 44(11) 33(10) -1(9) 3(8) 2(8) S(20) 33(10) 63(12) 50(12) 23(10) 10(9) 23(9) S43