Charged bis-cyclometalated Iridium(III) Complexes with Carbene-Based Ancillary Ligands

Supporting Information Charged bis-cyclometalated Iridium(III) Complexes with Carbene-Based Ancillary Ligands Filippo Monti, Florian Kessler, Manuel Delgado, Julien Frey, Federico Bazzanini, Gianluca Accorsi, Nicola Armaroli,*, Henk J. Bolink, Enrique Ortí,*, Rosario Scopelliti, Md. Khaja Nazeeruddin, Etienne Baranoff*, Istituto per la Sintesi Organica e la Fotoreattività, Consiglio Nazionale delle Ricerche, Via P. Gobetti 101, 40129 Bologna, Italy Instituto de Ciencia Molecular, Universidad de Valencia, 46980 Paterna, Spain Laboratory of Photonics and Interfaces, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK E-mail: nicola.armaroli@isof.cnr.it, enrique.orti@uv.es, e.baranoff@bham.ac.uk S1

1. X-ray single crystal structures Figure S1. Perspective views of 2a, 2b, 3b, 4b, 5a, and 5b, from top left to bottom right. S2

Table S1. Crystallographic data for 2a, 2b, 3b, 4b, 5a and 5b. empirical formula formula weight temperature, K wavelength (Å) crystal system space group unit cell dimensions a (Å) b (Å) c (Å) α (deg) β (deg) γ (deg) volume (Å 3 ) Z density, calcd (g/cm 3 ) absorption coefficient (mm -1 ) F(000) crystal size (mm 3 ) θ range (deg) reflections collected independent reflections refinement method data/restraints/parameters goodness-of-fit on F2 final R indices [I > 2σ(I)] R indices (all data) 2a (2 CH2Cl2) C43H43Cl4F6IrN5P 1108.79 100(2) 0.71073 Monoclinic P21/n 13.4412(15) 23.796(6) 15.1690(18) 90 115.524(8) 90 4378.3(12) 4 1.682 3.394 2200 0.45 x 0.31 x 0.25 3.18 to 29.58 58067 10654 [R(int) = 0.0604] Full-matrix least-squares on F 2 10654 / 0 / 542 1.09 R1 = 0.0365 wr2 = 0.0779 R1 = 0.0511 wr2 = 0.0857 2b C41H35F10IrN5P 1010.91 100(2) 0.71073 Triclinic P-1 10.771(2) 11.538(2) 17.0266(12) 107.440(9) 103.104(13). 95.726(15) 1933.9(6) 2 1.736 3.58 996 0.45 x 0.18 x 0.15 3.09 to 27.50 37061 8758 [R(int) = 0.0356] Full-matrix least-squares on F 2 8758 / 0 / 563 1.08 R1 = 0.0191 wr2 = 0.0410 R1 = 0.0239 wr2 = 0.0434 3b (CH2Cl2) C33H25Cl2F10IrN5P 975.65 140(2) K 0.71073 Monoclinic P21/c 9.738(2) 25.125(3) 17.355(2) 90 102.377(8) 90 4147.5(11) 4 1.562 3.46 1896 0.25 x 0.17 x 0.10 2.14 to 27.70 18775 9546 [R(int) = 0.0482] Full-matrix least-squares on F 2 9546 / 0 / 470 1.077 R1 = 0.0413 wr2 = 0.1056 R1 = 0.0489 wr2 = 0.1097 4b (acetone) C34H27F10IrN5OP 934.78 100(2) 0.71073 Monoclinic P21/c 14.8273(15) 25.074(3) 9.2908(11) 90 107.276(11) 90 3298.4(6) 4 1.882 4.192 1824 0.50 x 0.19 x 0.19 3.16 to 27.55 40109 7525 [R(int) = 0.0883] Full-matrix least-squares on F 2 7525 / 0 / 478 1.072 R1 = 0.0407 wr2 = 0.0817 R1 = 0.0588 wr2 = 0.0893 5b (CH2Cl2) C32H26Cl2F10IrN6P 978.66 100(2) 0.71073 Triclinic P-1 10.1531(8) 12.8000(6) 14.5196(14) 76.330(6) 72.894(8) 75.688(6) 1720.0(2) 2 1.89 4.172 952 0.47 x 0.20 x 0.10 3.15 to 25.00 6008 6008 [R(int) = 0.0000] Full-matrix least-squares on F 2 6008 / 0 / 471 1.078 R1 = 0.0356 wr2 = 0.0760 R1 = 0.0473 wr2 = 0.0811 5a (1.5 CH2Cl2) C32.50H31Cl3F6IrN6P 949.15 100(2) 0.71073 Monoclinic P21/n 15.174(3) 15.6690(15) 15.7869(17) 90 114.473(11) 90 3416.2(7) 4 1.845 4.258 1860 0.43 x 0.32 x 0.30 3.39 to 30.00 63043 9877 [R(int) = 0.0389] Full-matrix least-squares on F 2 9877 / 0 / 472 1.188 R1 = 0.0231 wr2 = 0.0467 R1 = 0.0377 wr2 = 0.0548 S3

2. Photophysical properties Figure S2. Absorption spectra of 1-5a in CH 3 CN at 298 K. The T 1 absorption transitions are magnified in the inset. Figure S3. Absorption spectra of 1-5b in CH 2 Cl 2 at 298 K. The T 1 absorption transitions are magnified in the inset. Figure S4. Normalized emission spectra of 1-5a in CH 3 CN at room temperature (λ exc = 360 nm). S4

Figure S5. Normalized emission spectra of 1-5b in CH 2 Cl 2 at room temperature (λ exc = 360 nm). Figure S6. Normalized emission spectra of 1-5b in CH 3 CN at room temperature (λ exc = 360 nm). Figure S7. Normalized emission spectra of 1-5b in CH 3 CN at 77 K (λ exc = 360 nm). S5

Figure S8. Normalized emission spectra of 1-5a in PMMA 1% at room temperature (λ exc = 360 nm). Figure S9. Normalized emission spectra of 1-5b in PMMA 1% at room temperature (λ exc = 360 nm). Figure S10. Room temperature normalized emission spectra of 1-5b as neat films (λ exc = 360 nm). S6

3. Theoretical Calculations Table S2. Selected bond distances (Å) and bond angles (º) calculated at the B3LYP/(6-31G**+LANL2DZ) level in the presence of the solvent (acetonitrile) for complexes 1 5 in the singlet ground state (S 0 ) and in the lowest-energy triplet state (T 1 ). Distances S 0 T 1 Angles S 0 T 1 1a Ir N 1 (C) 2.221 2.273 N 1 (C) Ir C 1 75.21 73.91 Ir C 1 2.102 2.135 C 3 Ir C 1 169.97 165.57 Ir N 2 2.084 2.097 C 2 Ir N 1 (C) 175.48 175.46 Ir N 3 2.092 2.066 N 3 Ir N 2 172.11 173.66 Ir C 2 2.027 2.011 C 2 Ir C 3 87.80 92.30 Ir C 3 2.070 2.024 C 3 Ir N 1 (C) 95.36 91.78 C 2 Ir C 1 101.82 102.08 1b Ir N 1 (C) 2.216 2.227 N 1 (C)-Ir-C 1 75.34 74.99 Ir C 1 2.100 2.114 C 3 -Ir-C 1 170.03 169.56 Ir N 2 2.081 2.064 C 2 -Ir-N 1 (C) 175.95 175.67 Ir N 3 2.088 2.095 N 3 -Ir-N 2 172.25 172.36 Ir C 2 2.021 1.998 C 2 -Ir-C 3 88.13 89.28 Ir C 3 2.065 2.063 C 3 -Ir-N 1 (C) 95.10 94.69 C 2 -Ir-C 1 101.55 101.10 2a Ir N 1 (C) 2.222 2.277 N 1 (C)-Ir-C 1 75.21 73.74 Ir C 1 2.108 2.140 C 3 -Ir-C 1 169.33 164.49 Ir N 2 2.082 2.098 C 2 -Ir-N 1 (C) 176.48 176.69 Ir N 3 2.097 2.068 N 3 -Ir-N 2 171.62 173.39 Ir C 2 2.026 2.010 C 2 -Ir-C 3 87.52 91.90 Ir C 3 2.071 2.023 C 3 -Ir-N 1 (C) 94.91 90.88 C 2 -Ir-C 1 102.54 103.55 2b Ir N 1 (C) 2.214 2.234 N 1 (C)-Ir-C 1 75.43 74.94 Ir C 1 2.107 2.121 C 3 -Ir-C 1 170.07 168.53 Ir N 2 2.082 2.092 C 2 -Ir-N 1 (C) 176.22 176.51 Ir N 3 2.090 2.058 N 3 -Ir-N 2 172.15 173.09 Ir C 2 2.021 2.018 C 2 -Ir-C 3 87.65 88.82 Ir C 3 2.066 2.042 C 3 -Ir-N 1 (C) 95.03 93.72 C 2 -Ir-C 1 102.01 102.59 3a Ir N 1 (C) 2.242 2.273 N 1 (C)-Ir-C 1 75.16 74.30 Ir C 1 2.111 2.130 C 3 -Ir-C 1 169.52 166.38 Ir N 2 2.083 2.083 C 2 -Ir-N 1 (C) 175.02 174.35 Ir N 3 2.093 2.098 N 3 -Ir-N 2 172.22 173.16 Ir C 2 2.022 1.984 C 2 -Ir-C 3 89.13 92.92 Ir C 3 2.067 2.062 C 3 -Ir-N 1 (C) 95.00 92.35 S7

C 2 -Ir-C 1 100.89 100.52 3b Ir N 1 (C) 2.231 2.251 N 1 (C)-Ir-C 1 75.34 74.87 Ir C 1 2.107 2.120 C 3 -Ir-C 1 169.76 168.64 Ir N 2 2.081 2.092 C 2 -Ir-N 1 (C) 175.12 175.11 Ir N 3 2.091 2.059 N 3 -Ir-N 2 172.43 173.33 Ir C 2 2.018 2.014 C 2 -Ir-C 3 89.14 94.07 Ir C 3 2.064 2.039 C 3 -Ir-N 1 (C) 95.07 90.26 C 2 -Ir-C 1 100.61 100.90 4a Ir N 1 (C) 2.242 2.276 N 1 (C)-Ir-C 1 75.18 74.30 Ir C 1 2.112 2.132 C 3 -Ir-C 1 169.19 166.82 Ir N 2 2.084 2.074 C 2 -Ir-N 1 (C) 174.94 174.45 Ir N 3 2.094 2.096 N 3 -Ir-N 2 172.51 172.89 Ir C 2 2.022 1.983 C 2 -Ir-C 3 89.10 92.57 Ir C 3 2.068 2.061 C 3 -Ir-N 1 (C) 94.83 92.72 C 2 -Ir-C 1 101.12 100.48 4b Ir N 1 (C) 2.232 2.255 N 1 (C)-Ir-C 1 75.34 74.92 Ir C 1 2.108 2.121 C 3 -Ir-C 1 169.45 168.41 Ir N 2 2.081 2.092 C 2 -Ir-N 1 (C) 175.25 175.13 Ir N 3 2.091 2.060 N 3 -Ir-N 2 172.42 173.44 Ir C 2 2.017 2.013 C 2 -Ir-C 3 89.28 90.48 Ir C 3 2.064 2.038 C 3 -Ir-N 1 (C) 94.75 93.77 C 2 -Ir-C 1 100.80 100.94 5a Ir N 1 (C) 2.172 2.246 N 1 (C)-Ir-C 1 84.16 81.32 Ir C 1 2.164 2.206 C 3 -Ir-C 1 174.34 171.23 Ir N 2 2.094 2.090 C 2 -Ir-N 1 (C) 174.90 176.43 Ir N 3 2.101 2.098 N 3 -Ir-N 2 170.38 171.02 Ir C 2 2.066 2.013 C 2 -Ir-C 3 85.43 93.16 Ir C 3 2.071 2.029 C 3 -Ir-N 1 (C) 92.79 90.22 C 2 -Ir-C 1 98.01 95.41 5b Ir N 1 (C) 2.172 2.179 N 1 (C)-Ir-C 1 84.37 84.49 Ir C 1 2.160 2.170 C 3 -Ir-C 1 174.56 174.42 Ir N 2 2.091 2.102 C 2 -Ir-N 1 (C) 175.16 176.00 Ir N 3 2.099 2.066 N 3 -Ir-N 2 170.57 171.46 Ir C 2 2.061 2.060 C 2 -Ir-C 3 85.63 86.47 Ir C 3 2.068 2.046 C 3 -Ir-N 1 (C) 92.63 92.02 C 2 -Ir-C 1 97.72 97.28 S8

Table S3. B3LYP/(6-31G**+LANL2DZ)-optimized molecular geometries (x,y,z coordinates in Å) calculated for complexes 1 5a,b in the singlet ground state (S 0 ) and in the T 1 and 3 MC triplet states. The 3 MC state was not localized for complexes 5a and 5b. Complex 1a S 0 T 1 3 MC x y z x y z x y z Ir 0.51359-0.02773 0.01269 0.54946-0.05046 0.01051 0.75320 0.01562-0.11541 N -0.84924 1.51588 0.84541-0.85345 1.50213 0.89822-2.10133 0.40299 2.07023 C -1.41646-0.67984-0.50541-1.42666-0.67740-0.50029-0.93301-1.26573-0.20733 C -2.16395 1.33062 0.60606-2.15621 1.34657 0.59737-2.63861 0.20874 0.86695 N -2.46262 0.11368-0.04187-2.45826 0.11763-0.02800-2.21877-0.97469 0.16938 C -3.12067 2.28485 0.95241-3.10312 2.33843 0.84919-3.58998 1.04250 0.28166 C -2.72459 3.45720 1.60042-2.70957 3.51662 1.48927-4.02676 2.16705 0.99211 C -1.35875 3.62465 1.86896-1.35881 3.64760 1.84150-3.45654 2.38515 2.25392 C -0.46501 2.64658 1.46990-0.47199 2.63550 1.51730-2.50826 1.49168 2.74224 H 0.59951 2.74867 1.64149 0.58356 2.71041 1.75034-2.05641 1.64733 3.71856 N 0.50700-1.27735 1.68074 0.54705-1.38040 1.63187 1.63979-1.05946 1.43466 N 0.80736 1.20803-1.64912 0.77921 1.23857-1.58802 0.02265 1.22483-1.65495 C -0.00112 1.24085-2.72896-0.00454 1.31616-2.67867-0.48351 0.75357-2.81494 C -0.13141-1.00621 2.83738-0.08476-1.16743 2.80214 1.03275-1.30805 2.61415 C 1.91076 2.01694-1.60485 1.91150 2.09486-1.49369 0.09662 2.57539-1.44458 C 1.22467-2.43418 1.55300 1.26131-2.52801 1.43733 2.91486-1.50174 1.21258 C 0.23275 2.07230-3.81362 0.23136 2.19008-3.72780-0.94307 1.59131-3.81874 C -0.09495-1.86481 3.92496-0.04107-2.08226 3.84379 1.66019-2.01114 3.63203 C 2.18767 2.87610-2.67738 2.18417 2.99513-2.57028-0.35061 3.46204-2.43308 C 1.28917-3.33532 2.62558 1.33912-3.48163 2.46114 3.58977-2.21152 2.21364 C 1.35070 2.90787-3.78440 1.36772 3.05236-3.66892-0.87304 2.97404-3.62317 C 0.62953-3.05438 3.81376 0.68619-3.26133 3.66693 2.96369-2.46962 3.42672 H -0.67791-0.07271 2.87514-0.62547-0.23370 2.89051 0.02561-0.91865 2.71851 H -0.85092 0.57129-2.70927-0.84913 0.63743-2.70743-0.50757-0.32408-2.92189 H 3.06160 3.51476-2.63873 3.05482 3.63827-2.50126-0.29011 4.52985-2.25986 H 1.85782-4.25117 2.52024 1.90983-4.38951 2.30868 4.60019-2.55967 2.03613 H -0.62480-1.60168 4.83330-0.56446-1.86749 4.76841 1.13380-2.18889 4.56290 H -0.44901 2.05773-4.65627-0.44482 2.19884-4.57474-1.34286 1.16420-4.73126 C 2.25936 0.93941 0.56143 2.17876 0.95736 0.66213 0.99753 1.88429 0.72844 C 1.66417-1.54645-0.67795 1.67269-1.53022-0.76002 2.56571-0.48015-0.98981 C 3.01139 0.80280 1.74034 2.86531 0.83752 1.87964 1.54289 2.20648 1.98691 C 2.28683-1.66920-1.93364 2.26313-1.58420-2.03606 3.03633-0.13776-2.27144 C 2.72378 1.88796-0.38938 2.66544 1.95342-0.31479 0.65887 2.95641-0.14843 C 1.87782-2.60093 0.25404 1.89254-2.63035 0.11856 3.45186-1.16685-0.11059 C 4.16315 1.56127 1.97081 4.00603 1.58836 2.16013 1.75070 3.53297 2.36204 C 3.06799-2.78136-2.25640 3.03223-2.68034-2.42921 4.33190-0.46465-2.67231 C 3.88338 2.64992-0.16158 3.85895 2.69285-0.01592 0.87724 4.28943 0.23593 C 2.66310-3.71989-0.07479 2.66856-3.72880-0.28402 4.75684-1.48543-0.51879 S9

C 4.60361 2.48643 1.01834 4.49508 2.51428 1.18803 1.41747 4.57654 1.48678 C 3.25808-3.81253-1.32869 3.23638-3.75512-1.55508 5.19289-1.13838-1.79589 H 2.69845 0.09333 2.50242 2.51710 0.12430 2.62172 1.80831 1.41601 2.68288 H 2.15651-0.89163-2.68047 2.11573-0.76606-2.73366 2.38663 0.38626-2.96712 H 3.86537-4.67645-1.58173 3.83518-4.60673-1.86354 6.20231-1.38943-2.10785 H 5.49976 3.07410 1.19488 5.38790 3.09299 1.41129 1.58147 5.60906 1.78041 H 4.22881 3.37074-0.89685 4.25216 3.40886-0.73038 0.63068 5.10611-0.43591 H 4.72102 1.42996 2.89498 4.53533 1.46421 3.09977 2.17020 3.76010 3.33880 H 3.53272-2.84514-3.23734 3.47596-2.69879-3.42117 4.67497-0.19701-3.66845 H 2.81366-4.51882 0.64553 2.83412-4.56475 0.38873 5.43813-2.00059 0.15181 H -4.16046 2.14576 0.70221-4.12782 2.22323 0.53079-3.97495 0.82093-0.70802 H -0.99180 4.51383 2.37019-0.99619 4.53718 2.34524-3.74871 3.24242 2.85256 C -3.73130 4.49931 1.99926-3.70353 4.60078 1.79646-5.06909 3.09517 0.43119 H -3.38864 5.49993 1.71790-3.30903 5.58253 1.51686-4.75797 4.14005 0.52906 H -3.86722 4.49917 3.08732-3.90900 4.63044 2.87323-6.01140 2.98654 0.98124 H -4.70388 4.31665 1.53615-4.64971 4.43837 1.27491-5.26651 2.88548-0.62280 C -3.70830-0.46876-0.35952-3.70844-0.47190-0.30816-3.07211-2.05024-0.11772 C -5.04312-0.15287-0.09040-5.03496-0.15660-0.00014-4.43810-2.25243 0.08265 C -3.39183-1.63761-1.06964-3.40581-1.64663-1.01317-2.26186-3.03731-0.69259 C -6.02227-1.02197-0.57504-6.02371-1.03149-0.45225-4.95866-3.47977-0.32644 C -4.36503-2.50737-1.55573-4.38973-2.52203-1.46747-2.78001-4.26594-1.10402 C -5.69473-2.17660-1.30091-5.71223-2.18988-1.18072-4.14588-4.46793-0.91176 H -5.33927 0.71046 0.48747-5.31360 0.70857 0.58387-5.06687-1.49301 0.53294 N -1.99785-1.71658-1.13805-2.01243-1.72287-1.11047-0.96705-2.51894-0.72726 H -7.06446-0.79414-0.37542-7.06090-0.80680-0.22506-6.01741-3.67579-0.18901 H -4.09704-3.40578-2.10022-4.13516-3.42497-2.01086-2.15011-5.02753-1.54983 H -6.48556-2.82697-1.66063-6.51125-2.84347-1.51560-4.59104-5.40919-1.21838 C -1.31010-2.81424-1.81085-1.33681-2.82571-1.78896 0.17140-3.25812-1.26282 H -1.72370-2.93356-2.81496-1.81060-2.98659-2.75966-0.05658-3.59650-2.27658 H -1.45050-3.74280-1.25101-1.41645-3.73836-1.19262 0.38363-4.12425-0.63052 H -0.25184-2.57996-1.87762-0.29193-2.56807-1.93391 1.03415-2.59400-1.28357 H 1.56780 3.57244-4.61457 1.57919 3.73913-4.48192-1.22211 3.65959-4.38857 H 0.67910-3.75172 4.64408 0.74438-3.99901 4.46096 3.48486-3.02081 4.20288 Complex 1b S 0 T 1 3 MC x y z x y z x y z Ir 0.19806 0.02671 0.02642-0.21079-0.02861 0.00976-0.49723-0.11002 0.08163 N -1.15899 1.62519 0.74446 1.13014-1.66239 0.70985 2.52790 0.36308-1.91668 C -1.72988-0.66547-0.43619 1.74422 0.63214-0.45089 1.15204-1.44670 0.16358 C -2.47145 1.43411 0.49588 2.44574-1.48701 0.46885 2.96146 0.03904-0.69941 N -2.77250 0.16460-0.03951 2.76856-0.21720-0.05547 2.45807-1.19052-0.15174 C -3.42198 2.42862 0.72267 3.38165-2.49571 0.69261 3.87888 0.78218 0.04030 S10

C -3.02419 3.64959 1.27311 2.96462-3.71629 1.22963 4.39723 1.95700-0.51715 C -1.66334 3.82248 1.56234 1.59964-3.87482 1.50676 3.94207 2.30987-1.79497 C -0.77306 2.80346 1.27289 0.72483-2.84118 1.22230 3.01756 1.49687-2.44418 H 0.28834 2.91128 1.45844-0.33903-2.93759 1.40005 2.65434 1.75998-3.43428 N 0.19132-1.12617 1.75948-0.14380 1.08664 1.74494-1.30233-1.08040-1.57620 N 0.48585 1.15940-1.70440-0.55585-1.16064-1.71882 0.17420 0.97301 1.72686 C -0.32566 1.10627-2.78035 0.23257-1.12596-2.81148 0.58067 0.39336 2.87586 C -0.44338-0.77172 2.89425 0.47174 0.74487 2.87538-0.60618-1.28879-2.71247 C 1.58126 1.98360-1.71654-1.66755-1.96141-1.70228 0.17303 2.33806 1.61089 C 0.89545-2.29945 1.70367-0.83523 2.34115 1.67492-2.60462-1.49055-1.47825 C -0.10784 1.86390-3.92086-0.02525-1.88378-3.94372 1.01591 1.13005 3.96612 C -0.42361-1.55930 4.03481 0.47724 1.54417 4.02062-1.16515-1.91852-3.81467 C 1.84248 2.76937-2.84966-1.97045-2.74537-2.82597 0.60441 3.12579 2.68838 C 0.94057-3.13231 2.83301-0.85051 3.17740 2.84993-3.21317-2.12732-2.56928 C 0.99825 2.71223-3.95106-1.14891-2.70922-3.94564 1.02849 2.52252 3.86597 C 0.28043-2.76347 3.99770-0.21097 2.79369 3.99536-2.49229-2.34288-3.73808 H -0.97197 0.17228 2.86913 0.97786-0.21355 2.87343 0.41581-0.92527-2.71136 H -1.16498 0.42679-2.71142 1.08450-0.46052-2.76322 0.54465-0.68892 2.89963 H 2.70583 3.41683-2.85968-2.84729-3.37445-2.81523 0.60752 4.20141 2.59467 H 1.49320-4.05871 2.79005-1.38454 4.11582 2.80710-4.24104-2.44917-2.49491 H -0.94949-1.23001 4.92352 0.99814 1.19813 4.90533-0.56910-2.06575-4.70797 H -0.79222 1.78248-4.75743 0.64132-1.81921-4.79594 1.33385 0.61783 4.86688 C 1.93669 1.02811 0.51653-1.95140-0.99940 0.54201-0.61675 1.81046-0.65822 C 1.34190-1.52668-0.57878-1.29831 1.53277-0.60086-2.37141-0.59968 0.80482 C 2.66435 0.93763 1.71064-2.64024-0.89943 1.75688-1.06783 2.19489-1.93220 C 1.95101-1.68721-1.83324-1.93866 1.70505-1.82575-2.88647-0.30086 2.07630 C 2.38834 1.92905-0.49204-2.44254-1.88988-0.45712-0.29810 2.81314 0.30962 C 1.54562-2.53293 0.41393-1.43855 2.58655 0.44131-3.21665-1.19963-0.17855 C 3.79899 1.71871 1.89151-3.78459-1.65882 1.96621-1.20865 3.54337-2.22327 C 2.71893-2.81499-2.08743-2.66657 2.86405-2.08040-4.21471-0.58957 2.35480 C 3.54188 2.68943-0.24571-3.60334-2.62848-0.18084-0.47268 4.15535-0.05479 C 2.33291-3.64727 0.08642-2.19913 3.75928 0.07690-4.54927-1.45462 0.17222 C 4.26739 2.60760 0.93218-4.29476-2.53521 1.01667-0.92092 4.55006-1.30599 C 2.93080-3.82023-1.15072-2.80141 3.91049-1.13650-5.07339-1.16479 1.42347 H 2.36449 0.27045 2.51195-2.30215-0.24084 2.54959-1.31104 1.46776-2.69905 H 1.83272-0.95515-2.62352-1.87350 0.95726-2.60787-2.27550 0.14976 2.85114 H 3.53359-4.69348-1.36756-3.36735 4.80502-1.37047-6.11014-1.37655 1.65567 H 5.15431 3.20936 1.08809-5.18800-3.12134 1.19484-1.04206 5.59844-1.55022 F 4.00581 3.56454-1.17530-4.10825-3.49298-1.09816-0.20332 5.14743 0.82988 F 4.48716 1.61690 3.05284-4.43959-1.54762 3.14522-1.63860 3.91016-3.45193 F 3.29254-2.95195-3.30556-3.27031 3.02507-3.27973-4.70710-0.30672 3.58188 F 2.54448-4.62807 1.00055-2.32586 4.76860 0.97788-5.40275-2.00875-0.72405 H -4.45604 2.28100 0.45313 4.41923-2.35976 0.43076 4.17396 0.45453 1.03143 H -1.29616 4.74801 1.99228 1.21736-4.79970 1.92467 4.30355 3.21101-2.28057 C -4.02565 4.73302 1.55753 3.95052-4.81429 1.51201 5.40434 2.79706 0.21862 S11

H -3.64237 5.71112 1.25171 3.55638-5.78536 1.19779 5.15990 3.86100 0.14206 H -4.22664 4.78675 2.63441 4.14472-4.87744 2.58963 6.40254 2.66312-0.21545 H -4.97341 4.54809 1.04647 4.90338-4.63796 1.00746 5.45742 2.52390 1.27532 C -4.01897-0.44964-0.28352 4.02617 0.37894-0.29012 3.24867-2.32822 0.06893 C -5.35094-0.11400-0.02483 5.35178 0.02168-0.02665 4.60823-2.58412-0.11364 C -3.70548-1.67775-0.88663 3.73495 1.61546-0.88705 2.37375-3.31518 0.53951 C -6.33225-1.02553-0.41794 6.34847 0.92000-0.41030 5.05299-3.86765 0.20085 C -4.68153-2.58924-1.28242 4.72666 2.51385-1.27417 2.81593-4.60063 0.85496 C -6.00899-2.23896-1.04337 6.04706 2.14166-1.03112 4.17410-4.85811 0.67746 H -5.64241 0.79502 0.48068 5.62724-0.89378 0.47613 5.28794-1.82404-0.48113 N -2.31133-1.75877-0.96275 2.34238 1.72001-0.96616 1.10634-2.73426 0.58689 H -7.37280-0.78454-0.22544 7.38425 0.66225-0.21391 6.10382-4.10763 0.07295 H -4.41771-3.53248-1.74728 4.47945 3.46354-1.73494 2.13449-5.36258 1.21648 H -6.80194-2.92000-1.33515 6.85199 2.81175-1.31529 4.56139-5.84511 0.90988 C -1.62699-2.91805-1.52845 1.67753 2.89832-1.51606-0.07969-3.44985 1.04852 H -2.09097-3.17292-2.48363 2.14024 3.15360-2.47165 0.11407-3.87492 2.03630 H -1.70891-3.77053-0.84874 1.78104 3.74126-0.82779-0.32555-4.25366 0.34973 H -0.58202-2.67059-1.68830 0.62667 2.67185-1.67163-0.90737-2.74461 1.10893 H 1.20594 3.32176-4.82475-1.38809-3.31744-4.81215 1.36393 3.13407 4.69736 H 0.31803-3.40973 4.86885-0.22891 3.42743 4.87548-2.96462-2.83699-4.58099 Complex 2a S 0 T 1 3 MC x y z x y z x y z Ir 0.67804-0.51437 0.05505 0.65852-0.54960 0.04453-0.17842-0.78616-0.12668 N 2.18301 0.94176 0.79935 2.20077 0.94631 0.79856-3.04592 1.20248-1.44699 C -0.20050 1.37615-0.25999-0.16472 1.39286-0.31531-0.07609 1.28796-0.55393 C 1.89026 2.24149 0.59283 1.92906 2.23923 0.54461-2.50916 1.86326-0.42245 N 0.57895 2.46460 0.12333 0.61856 2.46737 0.07228-1.11243 2.18575-0.54013 C 2.82977 3.25369 0.79333 2.88116 3.24636 0.70016-3.21393 2.29487 0.69946 C 4.09872 2.92978 1.27852 4.14929 2.92205 1.18903-4.58551 2.02432 0.77664 C 4.37378 1.57931 1.53792 4.40545 1.57833 1.49656-5.15713 1.32204-0.29318 C 3.40525 0.62768 1.27286 3.42069 0.63169 1.27414-4.35897 0.93412-1.36539 H 3.59038-0.42786 1.42976 3.58979-0.41962 1.47458-4.78924 0.38839-2.20124 N -0.35173-0.77084 1.84679-0.46472-0.71790 1.80906 0.61427-1.31871-1.97356 N 1.74864-0.56063-1.74718 1.76700-0.62197-1.69998-0.98763-0.45916 1.76211 C 1.57907 0.31015-2.76418 1.65058 0.19682-2.76269-0.46132 0.38598 2.67367 C -0.01196-0.18612 3.01343-0.19207-0.07633 2.96140 0.14615-0.86146-3.15445 C 2.68374-1.55397-1.85853 2.71739-1.67734-1.74685-2.10203-1.18954 2.07652 C -1.41653-1.62747 1.79732-1.52557-1.57482 1.73650 1.65035-2.21310-1.94938 C 2.32461 0.25288-3.93190 2.41034 0.06598-3.91282-1.01012 0.55283 3.93593 C -0.70988-0.41418 4.18918-0.95446-0.25627 4.10630 0.68185-1.26375-4.36814 C 3.46721-1.64777-3.01733 3.50300-1.84225-2.92856-2.68607-1.06302 3.34328 S12

C -2.15480-1.88807 2.96109-2.32390-1.79398 2.86715 2.21977-2.65289-3.15111 C 3.29203-0.74547-4.05737 3.36437-0.99300-3.99516-2.14326-0.19034 4.27740 C -1.80440-1.28236 4.15970-2.03897-1.13504 4.05611 1.73813-2.17900-4.36459 H 0.84591 0.47343 2.98418 0.66557 0.58448 2.94917-0.68178-0.16509-3.09901 H 0.81924 1.06781-2.62601 0.90584 0.98022-2.68181 0.42427 0.92693 2.36437 H 4.21112-2.43104-3.09708 4.22167-2.65385-2.96570-3.56469-1.64733 3.58905 H -2.99793-2.56689 2.91815-3.16096-2.47905 2.80891 3.04087-3.35925-3.12861 H -0.39745 0.07990 5.10203-0.69620 0.27985 5.01228 0.27382-0.86762-5.29088 H 2.14554 0.97794-4.71743 2.26400 0.76328-4.72950-0.55137 1.24566 4.63195 C 1.87336-2.17714 0.36171 1.87741-2.09266 0.51893-1.86010-1.97629-0.23100 C -0.77885-1.78313-0.55363-0.78595-1.79727-0.58578 1.38503-1.98583 0.47829 C 1.93292-3.02789 1.47837 1.96987-2.80696 1.72324-2.29341-2.77433-1.30699 C -0.98637-2.32284-1.83635-0.94431-2.34572-1.87220 1.76002-2.33441 1.79050 C 2.76595-2.45963-0.70674 2.77581-2.47413-0.58748-2.58223-2.05220 0.99473 C -1.66818-2.20323 0.47525-1.71911-2.18489 0.41845 2.06879-2.61502-0.60399 C 2.82665-4.10145 1.53978 2.83391-3.89069 1.87150-3.39679-3.61720-1.17667 C -2.02297-3.22371-2.09098-1.97758-3.24047-2.15276 2.76935-3.26746 2.02521 C 3.66324-3.54062-0.64962 3.62674-3.61711-0.42510-3.68660-2.91020 1.11990 C -2.71000-3.11167 0.21616-2.75199-3.09122 0.13086 3.07586-3.56207-0.35787 C 3.69446-4.36164 0.47391 3.65433-4.28970 0.77287-4.09269-3.68773 0.03796 C -2.88944-3.62261-1.06555-2.88172-3.61828-1.15192 3.42632-3.88408 0.95128 H 1.27243-2.85765 2.32446 1.33563-2.52832 2.56010-1.76856-2.73757-2.25753 H -0.33469-2.03393-2.65581-0.25755-2.06825-2.66511 1.26058-1.87452 2.63858 H -3.69198-4.32640-1.26486-3.68147-4.31894-1.37177 4.20803-4.61468 1.13643 H 4.38722-5.19689 0.51869 4.31920-5.14161 0.89101-4.94905-4.34774 0.13884 H 4.33743-3.74749-1.47551 4.26644-3.94297-1.23913-4.23275-2.97722 2.05603 H 2.84554-4.73936 2.42024 2.87441-4.44512 2.80390-3.71908-4.22220-2.02023 H -2.15539-3.62069-3.09456-2.07893-3.64891-3.15467 3.04792-3.51919 3.04528 H -3.37944-3.42478 1.01219-3.45489-3.39009 0.90245 3.58705-4.05391-1.18004 H 2.60154 4.28013 0.55274 2.66472 4.26463 0.41604-2.70178 2.82436 1.49549 H 5.33897 1.26876 1.92334 5.36918 1.26756 1.88535-6.21537 1.07943-0.29224 C 5.13671 3.99224 1.50858 5.20029 3.97904 1.37974-5.41183 2.47530 1.94967 H 6.04030 3.78102 0.92638 6.15290 3.66391 0.94241-6.03004 1.65643 2.33108 H 5.43399 4.01591 2.56287 5.37844 4.15001 2.44800-6.09339 3.28055 1.65080 H 4.76801 4.98207 1.23081 4.90187 4.92793 0.92855-4.78377 2.84731 2.76259 C -0.11429 3.67450-0.08714-0.06925 3.68168-0.12687-0.65015 3.47744-0.82638 C 0.15355 5.02104 0.17765 0.20696 5.02280 0.15602-1.30640 4.70227-0.95251 C -1.33860 3.29708-0.66084-1.29585 3.31527-0.70099 0.73225 3.35800-1.01741 C -0.81317 5.95645-0.19379-0.75726 5.96589-0.19981-0.51918 5.80796-1.27074 C -2.30200 4.22996-1.04098-2.25702 4.25676-1.06645 1.52170 4.46524-1.33723 C -2.01623 5.57309-0.80462-1.96399 5.59471-0.81263 0.87023 5.69152-1.45955 H 1.05448 5.35632 0.67045 1.11206 5.34428 0.65088-2.37719 4.79099-0.80778 N -1.34579 1.89875-0.74206-1.30854 1.91688-0.79329 1.04276 2.00696-0.84228 H -0.62359 7.00701 0.00198-0.56432 7.01314 0.00972-0.99094 6.77985-1.37598 H -3.23666 3.92246-1.49533-3.19491 3.95975-1.52111 2.59184 4.37625-1.48643 S13

H -2.74066 6.33031-1.08663-2.68618 6.35879-1.08144 1.44913 6.57588-1.70666 C -2.47911 1.14030-1.29228-2.44903 1.16703-1.34296-2.59636-0.08972 5.25837 H -2.77709 1.64036-2.21938-2.75611 1.68291-2.25803 2.17955-2.51763-5.29634 H -2.10588 0.15030-1.54900-2.08046 0.18102-1.62136 2.41498 1.48223-0.88811 H 3.89868-0.82046-4.95424 3.96739-1.12159-4.88808 2.33830 0.40592-1.03510 H -2.37448-1.48424 5.06100-2.65395-1.30423 4.93419 2.89762 1.91262-1.77055 C -3.66726 1.04584-0.32878-3.62402 1.06121-0.36489 3.21814 1.79593 0.37842 H -3.35375 0.51372 0.57694-3.29670 0.52207 0.53155 3.22922 2.87908 0.54869 H -3.97139 2.05231-0.01796-3.92497 2.06468-0.04173 2.71394 1.34134 1.24028 C -4.85823 0.32655-0.97465-4.82337 0.34544-0.99876 4.65656 1.27341 0.28115 H -4.54813-0.67714-1.29531-4.51741-0.65609-1.32995 5.14649 1.72313-0.59378 H -5.15313 0.86454-1.88638-5.13214 0.88890-1.90251 4.63899 0.18937 0.10173 C -6.06954 0.20881-0.04151-6.01979 0.22205-0.04710 5.48748 1.56767 1.53614 H -5.77597-0.33370 0.86833-5.71056-0.32166 0.85682 5.49310 2.65140 1.72099 H -6.37476 1.21300 0.28572-6.32213 1.22475 0.28727 4.99989 1.11104 2.40929 C -7.26779-0.49855-0.68670-7.22664-0.48674-0.67432 6.93292 1.06361 1.44454 H -6.96280-1.50294-1.01101-6.92623-1.49169-1.00113 7.42200 1.52314 0.57459 H -7.55790 0.04159-1.59834-7.52979 0.05184-1.58258 6.92736-0.01860 1.25551 C -8.47787-0.61056 0.24439-8.42303-0.59719 0.27443 7.75346 1.35659 2.70326 H -8.82895 0.37854 0.56213-8.77092 0.39249 0.59381 7.31286 0.87785 3.58602 H -9.31559-1.11675-0.24814-9.26707-1.10635-0.20401 8.78106 0.98887 2.60677 H -8.23359-1.17996 1.14917-8.16488-1.16302 1.17763 7.80398 2.43373 2.90288 Complex 2b S 0 T 1 3 MC x y z x y z x y z Ir 0.66221-0.18703 0.04870 0.64901-0.19629 0.04437-0.16481-0.50316-0.13771 N 2.18038 1.29152 0.68934 2.17053 1.29815 0.71004-3.04007 1.46920-1.36880 C -0.22256 1.68437-0.34200-0.22340 1.69481-0.35740-0.07695 1.58922-0.50933 C 1.86997 2.58454 0.46360 1.86868 2.58769 0.46096-2.50921 2.15049-0.35487 N 0.54699 2.78525 0.01948 0.54820 2.79023 0.00683-1.11519 2.48055-0.47712 C 2.80149 3.60992 0.62606 2.80440 3.61094 0.61094-3.21748 2.59642 0.75922 C 4.08525 3.30806 1.08702 4.08444 3.30898 1.08283-4.58725 2.31880 0.83919 C 4.38235 1.96480 1.35819 4.37188 1.96907 1.37997-5.15264 1.59233-0.21807 C 3.41838 0.99808 1.13465 3.40282 1.00463 1.16831-4.35103 1.19102-1.28246 H 3.62135-0.05212 1.30351 3.59520-0.04376 1.36219-4.77639 0.62730-2.10876 N -0.36913-0.29652 1.85359-0.43093-0.29679 1.83328 0.40716-0.93658-2.08781 N 1.70949-0.36262-1.75100 1.70919-0.34551-1.71331-0.76379-0.29496 1.84972 C 1.53197 0.45849-2.80618 1.58419 0.45197-2.77884-0.11858 0.48480 2.74111 C -0.00290 0.36637 2.96817-0.10563 0.38337 2.94931-0.22381-0.42773-3.16644 C 2.61787-1.38632-1.82940 2.66483-1.42391-1.76513-1.85863-1.02066 2.23898 C -1.46205-1.12162 1.87146-1.51131-1.13685 1.82822 1.45592-1.80315-2.24834 C 2.23824 0.31965-3.99110 2.32282 0.29931-3.94987-0.51808 0.58879 4.06462 S14

C -0.69617 0.25170 4.16310-0.83003 0.26937 4.12599 0.15232-0.74691-4.46229 C 3.35810-1.56490-3.00855 3.42715-1.60441-2.97658-2.29644-0.95268 3.56971 C -2.19589-1.26962 3.05943-2.27375-1.28844 2.99740 1.86820-2.15897-3.54063 C 3.16992-0.71283-4.08931 3.26795-0.76831-4.04383-1.62687-0.14765 4.48342 C -1.81326-0.58341 4.20470-1.93283-0.58520 4.14580 1.21759-1.62930-4.64849 H 0.87371 0.99517 2.88163 0.76448 1.02367 2.88079-1.05068 0.24097-2.95716 H 0.79648 1.24215-2.68298 0.85204 1.24672-2.69815 0.73846 1.02810 2.36271 H 4.07408-2.37015-3.07096 4.13278-2.42126-3.02155-3.15785-1.52584 3.87769 H -3.05478-1.92345 3.07827-3.12163-1.95662 2.99968 2.69412-2.84268-3.66763 H -0.36127 0.80454 5.03316-0.52853 0.83580 4.99951-0.38339-0.31258-5.29843 H 2.05474 1.00753-4.80834 2.16152 0.98966-4.76934 0.03268 1.23037 4.74273 C 1.83586-1.83844 0.45309 1.82463-1.79916 0.51085-1.87436-1.66853-0.13791 C -0.81428-1.46651-0.46818-0.81072-1.47841-0.50000 1.48913-1.69961 0.20983 C 1.88184-2.57977 1.64122 1.87434-2.51664 1.69950-2.40717-2.38388-1.22166 C -0.99959-2.08122-1.71655-0.96948-2.08194-1.75675 2.00754-2.07848 1.45846 C 2.70070-2.21001-0.61782 2.72982-2.18669-0.59801-2.46569-1.79986 1.15649 C -1.72435-1.77520 0.58803-1.73793-1.79402 0.53900 2.04193-2.25596-0.98448 C 2.75787-3.65210 1.75559 2.75738-3.58699 1.84319-3.50176-3.21071-1.01567 C -2.06043-2.95613-1.90367-2.02237-2.96081-1.96810 3.05189-2.99012 1.50997 C 3.56013-3.30478-0.43795 3.59847-3.32009-0.36590-3.56617-2.65822 1.28824 C -2.78492-2.65437 0.32174-2.78701-2.67897 0.24812 3.08977-3.17784-0.85329 C 3.61238-4.04411 0.73306 3.62945-4.00528 0.81219-4.10509-3.37079 0.22759 C -2.98059-3.26317-0.90696-2.95636-3.28025-0.98835 3.61452-3.56024 0.37220 H 1.24822-2.33990 2.48842 1.22881-2.27072 2.53616-1.99064-2.31033-2.22017 H -0.33581-1.88712-2.55107-0.29184-1.87490-2.57649 1.61616-1.67981 2.38805 H -3.80857-3.94085-1.07459-3.77753-3.96125-1.17496 4.42553-4.27594 0.43248 H 4.28876-4.88372 0.83675 4.30061-4.84476 0.95235-4.95700-4.02436 0.37066 F 4.40229-3.69381-1.42974 4.43979-3.72528-1.35174-4.16424-2.83009 2.49310 F 2.78828-4.35385 2.91292 2.79407-4.27208 3.00724-4.01644-3.89397-2.06320 F -2.22020-3.53838-3.11490-2.15932-3.53396-3.18570 3.55608-3.34607 2.71322 F -3.69790-2.93593 1.28756-3.71390-2.97379 1.19546 3.64443-3.74880-1.95075 H 2.55553 4.62901 0.37062 2.56567 4.62671 0.33589-2.70974 3.14363 1.54619 H 5.36121 1.67027 1.72080 5.34683 1.67565 1.75387-6.20944 1.34357-0.21419 C 5.11083 4.38790 1.28745 5.11631 4.38550 1.26788-5.41803 2.78485 2.00300 H 6.06983 4.10097 0.84494 6.07200 4.08869 0.82456-5.97474 1.95186 2.44466 H 5.28673 4.55126 2.35736 5.29754 4.55875 2.33529-6.15599 3.52586 1.67438 H 4.78826 5.33450 0.84820 4.79708 5.32901 0.81973-4.79932 3.24121 2.77924 C -0.17341 3.98182-0.17279-0.16927 3.98908-0.18396-0.65614 3.77949-0.73724 C 0.07662 5.33155 0.09139 0.08389 5.33747 0.08458-1.31498 5.00545-0.83827 C -1.40547 3.58170-0.71294-1.40183 3.59325-0.72583 0.72569 3.66652-0.93330 C -0.92235 6.24788-0.23955-0.91292 6.25659-0.24429-0.52978 6.11763-1.13666 C -2.40280 4.49534-1.04966-2.39727 4.50984-1.06040 1.51360 4.78040-1.23296 C -2.13830 5.84219-0.80986-2.12965 5.85515-0.81650 0.85980 6.00723-1.33020 H 0.98760 5.68087 0.55542 0.99569 5.68285 0.55003-2.38559 5.09017-0.69061 N -1.38627 2.18358-0.80119-1.38512 2.19522-0.81670 1.03863 2.31234-0.78828 S15

H -0.74952 7.30094-0.04177-0.73816 7.30874-0.04345-1.00304 7.09062-1.22283 H -3.34769 4.17034-1.46937-3.34270 4.18795-1.48130 2.58362 4.69588-1.38578 H -2.88992 6.58520-1.05614-2.87937 6.60070-1.06086 1.43646 6.89723-1.56165 C -2.51115 1.40393-1.33985-2.51119 1.41568-1.35340-1.96941-0.09581 5.51182 H -2.86176 1.92881-2.23382-2.86640 1.94264-2.24420 1.53946-1.90466-5.64765 H -2.11108 0.44085-1.65291-2.11072 0.45409-1.67119 2.40726 1.78701-0.89275 H 3.74419-0.85723-4.99891 3.84596-0.91162-4.95029 2.32495 0.72512-1.11848 H -2.38140-0.70230 5.12174-2.52257-0.70606 5.04885 2.87482 2.27991-1.75004 C -3.65709 1.21581-0.34034-3.65088 1.22399-0.34772 3.23536 2.00349 0.37722 H -3.28410 0.66063 0.52699-3.26894 0.67507 0.51968 3.24332 3.06952 0.63418 H -3.99560 2.19160 0.02690-3.99301 2.19930 0.01760 2.75246 1.47577 1.20893 C -4.83487 0.46496-0.97594-4.82766 0.46338-0.97329 4.67318 1.49911 0.20423 H -4.46398-0.44294-1.47073-4.45408-0.44410-1.46685 5.14223 2.02477-0.63917 H -5.27597 1.08795-1.76627-5.27756 1.08055-1.76321 4.65413 0.43461-0.06801 C -5.91892 0.07539 0.03691-5.90265 0.07116 0.04821 5.53201 1.68575 1.46092 H -5.48480-0.60528 0.78310-5.45950-0.60479 0.79332 5.54110 2.74904 1.73986 H -6.24498 0.96960 0.58722-6.22968 0.96538 0.59788 5.06487 1.15277 2.30138 C -7.13918-0.59389-0.60756-7.12374-0.60743-0.58482 6.97534 1.19558 1.29218 H -6.81317-1.48819-1.15620-6.79662-1.50219-1.13199 7.44596 1.73473 0.45855 H -7.56829 0.08461-1.35760-7.56223 0.06544-1.33447 6.96540 0.13567 1.00339 C -8.22033-0.98297 0.40412-8.19507-0.99832 0.43660 7.82270 1.37168 2.55505 H -8.59322-0.10506 0.94527-8.57013-0.11998 0.97556 7.39938 0.81425 3.39914 H -9.07702-1.45692-0.08786-9.05193-1.48093-0.04656 8.84731 1.01458 2.40336 H -7.83398-1.68958 1.14849-7.79854-1.69807 1.18213 7.87977 2.42584 2.85175 Complex 3a S 0 T 1 3 MC x y z x y z x y z Ir 0.55155 0.06668-0.13555 0.22512 0.03161-0.04329 0.55155 0.06668-0.13555 N -2.30931-1.75425 1.12932-1.95289-0.31779 0.50176-2.30931-1.75425 1.12932 C -0.39068-1.52622-1.20822-0.45964-1.49915-1.35765-0.39068-1.52622-1.20822 C -2.65964-1.63462-0.14878-2.59279-1.23505-0.24569-2.65964-1.63462-0.14878 N -1.67134-2.00335-1.12115-1.77986-1.86116-1.21075-1.67134-2.00335-1.12115 C -3.91723-1.22348-0.59058-3.94152-1.54377-0.08424-3.91723-1.22348-0.59058 C -4.89603-0.91619 0.36019-4.67643-0.88036 0.90078-4.89603-0.91619 0.36019 C -4.53263-1.03059 1.70986-4.00474 0.07576 1.67858-4.53263-1.03059 1.70986 C -3.24559-1.44144 2.04042-2.66214 0.32561 1.45085-3.24559-1.44144 2.04042 H -2.94808-1.53402 3.08177-2.11690 1.05648 2.03545-2.94808-1.53402 3.08177 N 1.83188-1.22996 0.86347 0.99252-1.41314 1.23374 1.83188-1.22996 0.86347 N -0.66769 1.49637-1.03269-0.40941 1.65806-1.21056-0.66769 1.49637-1.03269 C -0.88153 1.58214-2.36314-0.78654 1.57575-2.50203-0.88153 1.58214-2.36314 C 1.41515-2.30421 1.56647 0.30969-2.13939 2.12754 1.41515-2.30421 1.56647 C -1.25427 2.40156-0.18975-0.41912 2.86786-0.57337-1.25427 2.40156-0.18975 S16

C 3.16585-0.93470 0.79135 2.38742-1.61341 1.09491 3.16585-0.93470 0.79135 C -1.68634 2.56165-2.92366-1.19338 2.68356-3.23084-1.68634 2.56165-2.92366 C 2.29981-3.13892 2.23234 0.90251-3.09467 2.94549 2.29981-3.13892 2.23234 C -2.07252 3.41259-0.71010-0.82284 4.01606-1.26752-2.07252 3.41259-0.71010 C 4.09673-1.74581 1.45280 3.02681-2.58411 1.92738 4.09673-1.74581 1.45280 C -2.29216 3.49613-2.07863-1.21111 3.92750-2.59808-2.29216 3.49613-2.07863 C 3.66650-2.85136 2.17528 2.30599-3.31596 2.83640 3.66650-2.85136 2.17528 H 0.34418-2.47067 1.58327-0.75347-1.93894 2.19286 0.34418-2.47067 1.58327 H -0.38267 0.83884-2.97318-0.74837 0.59076-2.94947-0.38267 0.83884-2.97318 H -2.53555 4.12562-0.03847-0.82757 4.97413-0.76233-2.53555 4.12562-0.03847 H 5.15223-1.50823 1.39328 4.09704-2.73132 1.82942 5.15223-1.50823 1.39328 H 1.91977-3.99122 2.78396 0.29151-3.64750 3.64922 1.91977-3.99122 2.78396 H -1.82867 2.58824-3.99790-1.48444 2.56565-4.26825-1.82867 2.58824-3.99790 C -0.13786 1.05506 1.52493 0.41092 1.55989 1.32632-0.13786 1.05506 1.52493 C 2.36809 0.87315-0.66016 2.12152 0.15468-0.58954 2.36809 0.87315-0.66016 C 0.17416 0.80623 2.87677 0.81765 1.48607 2.66742 0.17416 0.80623 2.87677 C 2.62203 2.01175-1.45091 2.70424 1.02265-1.52926 2.62203 2.01175-1.45091 C -0.94594 2.19173 1.22535 0.01729 2.83205 0.82938-0.94594 2.19173 1.22535 C 3.47720 0.24762-0.01561 3.00502-0.79735 0.13180 3.47720 0.24762-0.01561 C -0.28858 1.64596 3.88871 0.84859 2.62040 3.48335-0.28858 1.64596 3.88871 C 3.91530 2.51179-1.59876 4.06856 0.98882-1.81282 3.91530 2.51179-1.59876 C -1.39913 3.03801 2.25029 0.04634 3.97180 1.65042-1.39913 3.03801 2.25029 C 4.77468 0.76241-0.16351 4.40310-0.81018-0.18310 4.77468 0.76241-0.16351 C -1.07436 2.76460 3.57661 0.46233 3.86540 2.97528-1.07436 2.76460 3.57661 C 4.99303 1.88852-0.95399 4.90536 0.05626-1.12567 4.99303 1.88852-0.95399 H 0.78141-0.05364 3.14515 1.11450 0.52984 3.08871 0.78141-0.05364 3.14515 H 1.80251 2.51382-1.95830 2.07543 1.73218-2.05819 1.80251 2.51382-1.95830 H 5.99854 2.28308-1.06577 5.96826 0.03522-1.35337 5.99854 2.28308-1.06577 H -1.43060 3.41938 4.36627 0.48277 4.74703 3.60905-1.43060 3.41938 4.36627 H -2.00321 3.91065 2.02035-0.25708 4.94129 1.26713-2.00321 3.91065 2.02035 H -0.04094 1.43190 4.92529 1.17319 2.53556 4.51734-0.04094 1.43190 4.92529 H 4.09000 3.38909-2.21637 4.49985 1.66053-2.54802 4.09000 3.38909-2.21637 H 5.61586 0.29311 0.33804 5.06977-1.50047 0.32343 5.61586 0.29311 0.33804 H -4.12365-1.13953-1.65234-4.41633-2.28653-0.71368-4.12365-1.13953-1.65234 H -5.24546-0.80282 2.49627-4.52388 0.62347 2.45768-5.24546-0.80282 2.49627 C -6.27886-0.48558-0.04673-6.12798-1.19174 1.13219-6.27886-0.48558-0.04673 H -6.58038 0.42110 0.48765-6.71360-0.27208 1.22614-6.58038 0.42110 0.48765 H -7.01006-1.26370 0.20195-6.25002-1.74836 2.06904-7.01006-1.26370 0.20195 H -6.33909-0.29486-1.12093-6.54373-1.79495 0.32198-6.33909-0.29486-1.12093 C -1.91003-2.96730-2.09922-2.13362-2.85939-2.11765-1.91003-2.96730-2.09922 C -0.75825-3.10069-2.79711-1.01821-3.11682-2.83714-0.75825-3.10069-2.79711 N 0.15530-2.21519-2.24250-0.01151-2.27723-2.36327 0.15530-2.21519-2.24250 C 1.52569-2.08139-2.73325 1.35342-2.30690-2.88776 1.52569-2.08139-2.73325 H 1.51312-2.03305-3.82379 1.31187-2.48987-3.96242 1.51312-2.03305-3.82379 H 2.12198-2.94074-2.41562 1.92290-3.10604-2.40677 2.12198-2.94074-2.41562 S17

H 1.95415-1.16565-2.32712 1.83214-1.34883-2.69752 1.95415-1.16565-2.32712 H -2.92681 4.27804-2.48311-1.52109 4.81776-3.13602-2.92681 4.27804-2.48311 H 4.38610-3.48259 2.68675 2.79624-4.05129 3.46632 4.38610-3.48259 2.68675 H -2.85907-3.47207-2.18285-0.84405-3.81379-3.64178-2.85907-3.47207-2.18285 H -0.50190-3.73988-3.62744-3.12117-3.28619-2.17320-0.50190-3.73988-3.62744 Complex 3b S 0 T 1 3 MC x y z x y z x y z Ir -0.07036-0.17880-0.07826-0.06031-0.17653-0.07940 0.39409-0.20648-0.17849 N -2.22978-0.23179 0.47987-2.24223-0.24307 0.47186-2.50247-1.81890 1.25635 C -0.83477-1.87694-1.06479-0.83077-1.88358-1.07372-0.44429-2.01730-0.97830 C -2.94438-1.22888-0.07608-2.94853-1.23864-0.09450-2.75975-1.88117-0.04782 N -2.18294-2.10394-0.87381-2.17818-2.11087-0.88893-1.73339-2.46172-0.86985 C -4.31501-1.38281 0.12205-4.32083-1.39465 0.08895-3.94269-1.44801-0.64516 C -4.99093-0.47030 0.93465-5.00557-0.48381 0.89665-4.93990-0.89518 0.16614 C -4.24084 0.56556 1.51419-4.26279 0.55115 1.48695-4.67292-0.81437 1.54052 C -2.88229 0.65070 1.26410-2.90136 0.63639 1.25225-3.45809-1.28031 2.03198 H -2.27653 1.43868 1.69476-2.29739 1.42037 1.69390-3.23693-1.22633 3.09481 N 0.62840-1.37772 1.47306 0.64443-1.39791 1.46658 1.57158-1.22135 1.19859 N -0.56769 1.19897-1.57087-0.56666 1.16753-1.55472-0.72774 0.94528-1.50807 C -1.00154 0.85598-2.80097-1.01517 0.86947-2.77885-0.78775 0.69638-2.83245 C -0.14419-1.83814 2.47687-0.12671-1.88692 2.45696 1.06819-2.11416 2.07537 C -0.42789 2.52354-1.24422-0.40932 2.55578-1.19778-1.40907 2.00813-0.97753 C 1.96313-1.68334 1.43989 1.98182-1.68669 1.43073 2.90960-0.93017 1.19879 C -1.31968 1.79220-3.77291-1.32690 1.82455-3.74286-1.52696 1.48228-3.70275 C 0.35516-2.63330 3.49665 0.37959-2.69488 3.46359 1.86682-2.77194 2.99895 C -0.73800 3.50759-2.19594-0.70858 3.55657-2.19164-2.16591 2.83618-1.81965 C 2.51320-2.49119 2.44793 2.54034-2.50382 2.42626 3.75564-1.57015 2.11582 C -1.18381 3.14389-3.46010-1.15692 3.20952-3.43356-2.22674 2.57255-3.18260 C 1.70974-2.96726 3.47563 1.73888-3.00872 3.44206 3.23418-2.49229 3.01602 H -1.18692-1.55036 2.44757-1.17276-1.61026 2.42926-0.00228-2.27776 2.01662 H -1.08599-0.20392-3.00005-1.12116-0.18437-3.00671-0.21791-0.15597-3.18166 H -0.62570 4.54985-1.93918-0.56837 4.59556-1.93066-2.70238 3.67510-1.40222 H 3.56414-2.73627 2.41966 3.59446-2.73485 2.39791 4.81136-1.34336 2.11777 H -0.30793-2.97760 4.28191-0.28121-3.06286 4.23996 1.41969-3.48113 3.68605 H -1.66198 1.45927-4.74596-1.68388 1.49810-4.71253-1.54545 1.24138-4.75937 C 0.32701 1.59496 0.89867 0.29186 1.55764 0.93277-0.48681 1.11664 1.12265 C 1.87926-0.30264-0.58248 1.88606-0.28841-0.58327 2.24985 0.52994-0.67137 C 0.78573 1.75851 2.21316 0.71876 1.71903 2.24672-0.29432 1.17896 2.51360 C 2.50542 0.30800-1.68089 2.49982 0.33020-1.68337 2.54769 1.47077-1.67128 C 0.05570 2.75890 0.12104 0.02889 2.76401 0.11203-1.25124 2.13589 0.47189 C 2.67259-1.09038 0.30616 2.68467-1.07399 0.30217 3.29263 0.05884 0.18748 S18

C 0.96298 3.03492 2.73196 0.89794 2.99403 2.77979-0.84179 2.23329 3.22855 C 3.86563 0.12484-1.88713 3.86140 0.16143-1.89229 3.85015 1.92783-1.80692 C 0.25725 4.01920 0.70486 0.25560 4.04465 0.74319-1.76897 3.17253 1.25987 C 4.04215-1.23152 0.03558 4.05532-1.19764 0.02947 4.58177 0.57260-0.00417 C 0.70739 4.19031 2.00429 0.67004 4.17459 2.03552-1.58460 3.24804 2.63194 C 4.66823-0.64198-1.04989 4.67217-0.59786-1.05599 4.89085 1.49995-0.98823 H 1.00758 0.90830 2.84964 0.92883 0.86429 2.88142 0.27461 0.42593 3.04795 H 1.95347 0.92088-2.38433 1.93646 0.93689-2.38266 1.78854 1.84710-2.34841 H 5.72875-0.77124-1.22735 5.73376-0.71570-1.23542 5.90179 1.87104-1.10589 H 0.85070 5.17915 2.42245 0.82065 5.15301 2.47717-1.99915 4.06778 3.20606 F 0.00848 5.15574 0.00356 0.03552 5.18379 0.03631-2.48728 4.17325 0.69202 F 1.40419 3.17111 4.00492 1.31243 3.13440 4.05875-0.65599 2.28800 4.56728 F 4.44905 0.71820-2.95488 4.43698 0.76129-2.95940 4.13568 2.82383-2.77901 F 4.82833-1.97509 0.85537 4.85103-1.93331 0.84574 5.60685 0.16946 0.78682 H -4.85453-2.19589-0.34758-4.85591-2.20616-0.38838-4.07359-1.52688-1.71918 H -4.71308 1.30257 2.15493-4.74290 1.28641 2.12383-5.40510-0.39168 2.22166 C -6.46774-0.59288 1.18322-6.48371-0.61153 1.13377-6.23638-0.39450-0.40921 H -6.98337 0.33300 0.90664-6.99169 0.33739 0.93307-6.37784 0.66699-0.17784 H -6.66384-0.76329 2.24785-6.68054-0.86470 2.18204-7.08653-0.93243 0.02471 H -6.90368-1.41788 0.61568-6.92631-1.38696 0.50471-6.26763-0.51809-1.49423 C -2.60666-3.24241-1.55865-2.59578-3.25247-1.57202-1.92264-3.61650-1.62506 C -1.50960-3.72772-2.18209-1.49448-3.73832-2.18767-0.73038-3.89874-2.20151 N -0.44446-2.88236-1.87526-0.43295-2.89001-1.87768 0.15916-2.91390-1.79419 C 0.91623-3.11898-2.35543 0.93081-3.12302-2.35181 1.55820-2.88410-2.21252 H 0.86702-3.51194-3.37210 0.88564-3.53529-3.36082 1.61531-2.85562-3.30294 H 1.42159-3.84392-1.71208 1.44208-3.83081-1.69435 2.07038-3.77673-1.84581 H 1.46514-2.18069-2.35357 1.47116-2.17979-2.36806 2.02402-1.99335-1.79609 H -1.42045 3.90954-4.19202-1.37848 3.96947-4.17490-2.81477 3.21296-3.83208 H 2.13855-3.59029 4.25405 2.17334-3.63930 4.21121 3.89083-2.98618 3.72506 H -1.38498-4.59206-2.81533-1.36483-4.60458-2.81724-2.87129-4.12775-1.66079 H -3.62231-3.60076-1.54683-3.61072-3.61277-1.56444-0.43014-4.70473-2.85262 Complex 4a S 0 T 1 3 MC x y z x y z x y z Ir 0.03362-0.00701-0.01809-0.05314-0.02881-0.02956 0.37786 0.09060-0.11548 N -1.75556-0.94692 0.95340 1.58272 1.25542 0.89366-2.37524-1.92335 1.02289 C -0.33108-1.75934-1.13826-0.09944 1.81584-1.09272-0.44387-1.50166-1.27615 C -2.18790-2.08666 0.37821 1.73803 2.47251 0.33835-2.71688-1.78609-0.25710 N -1.41160-2.50896-0.71540 0.83433 2.75048-0.70428-1.69470-2.06069-1.22475 C -3.30447-2.78825 0.83300 2.70678 3.38109 0.76325-3.99537-1.44172-0.69812 C -3.99222-2.28132 1.93065 3.54721 3.00086 1.80405-4.97669-1.22753 0.26845 C -3.55124-1.10288 2.53522 3.39858 1.73983 2.38270-4.63835-1.35417 1.61545 S19

C -2.43226-0.46748 2.01491 2.40588 0.89910 1.89856-3.32692-1.69783 1.94127 H -2.04604 0.44885 2.44500 2.24554-0.08770 2.31520-3.02471-1.80731 2.97952 N 1.47136-0.99764 1.11923-1.58456 0.64936 1.19450 1.68125-1.18039 0.88953 N -1.27449 1.21794-1.10161 1.45100-0.95339-1.17334-0.88045 1.49375-1.01006 C -1.85910 0.87313-2.26792 1.89745-0.50459-2.36345-1.07135 1.59708-2.34290 C 1.19737-1.82813 2.14583-1.46906 1.47494 2.24247 1.27849-2.26495 1.58412 C -1.52824 2.44729-0.55572 1.99120-2.08392-0.62556-1.52289 2.35422-0.16186 C 2.77117-0.75448 0.76904-2.86295 0.15467 0.83732 3.00867-0.85520 0.83574 C -2.72247 1.71666-2.95043 2.90117-1.14729-3.07304-1.90746 2.55102-2.90098 C 2.19083-2.46544 2.87294-2.55050 1.87817 3.01747 2.17212-3.07906 2.26407 C -2.39688 3.33365-1.20772 3.00771-2.76862-1.30474-2.37496 3.33878-0.67970 C 3.81090-1.38130 1.47090-3.99347 0.54594 1.62065 3.94773-1.64444 1.51157 C -2.99728 2.97241-2.40606 3.46591-2.30236-2.53011-2.57123 3.44034-2.05049 C 3.52460-2.23846 2.52423-3.84957 1.39197 2.69039 3.53189-2.75917 2.22875 H 0.14991-1.97297 2.37742-0.46716 1.81754 2.47435 0.21121-2.45613 1.58201 H -1.61507-0.10771-2.65456 1.42326 0.38990-2.74636-0.52831 0.88917-2.95713 H -2.59583 4.30459-0.77075 3.43475-3.66473-0.87118-2.88309 4.01656-0.00424 H 4.83900-1.19114 1.18711-4.97102 0.15804 1.35514 4.99818-1.38240 1.46926 H 1.91809-3.12291 3.69046-2.38665 2.54722 3.85394 1.80374-3.94008 2.81002 H -3.16342 1.38923-3.88495 3.22396-0.74720-4.02725-2.02980 2.59263-3.97723 C 0.01532 1.67953 1.17798 0.39296-1.63821 1.17799-0.39270 1.01706 1.55361 C 1.71875 0.67716-0.90212-1.55124-0.98259-0.89864 2.19167 0.94516-0.61304 C 0.68960 1.91147 2.38911-0.15837-1.97078 2.42498-0.09667 0.75910 2.90712 C 1.83123 1.58891-1.96804-1.50346-1.87286-1.98526 2.42815 2.08830-1.40060 C -0.83053 2.71999 0.70667 1.42406-2.47495 0.67247-1.23485 2.12919 1.25504 C 2.93041 0.17836-0.34705-2.86977-0.70620-0.27312 3.30623 0.33444 0.03252 C 0.53684 3.10541 3.10053 0.27714-3.09018 3.13937-0.60445 1.56924 3.92175 C 3.07657 1.97856-2.46618-2.65557-2.46590-2.49907 3.71506 2.60584-1.54868 C -0.98557 3.92206 1.41938 1.86202-3.60015 1.39104-1.73399 2.94525 2.28332 C 4.18220 0.57312-0.85137-4.03630-1.33077-0.82372 4.59712 0.86555-0.11575 C -0.30215 4.11503 2.61665 1.28806-3.90735 2.62209-1.42230 2.66511 3.61114 C 4.25757 1.47064-1.91125-3.92096-2.17765-1.90096 4.80043 1.99522-0.90570 H 1.34906 1.14842 2.79523-0.94188-1.35031 2.85072 0.53653-0.08210 3.17476 H 0.93557 2.00098-2.42387-0.54735-2.09707-2.44811 1.60122 2.57900-1.90727 H 5.22448 1.77673-2.29928-4.81470-2.64348-2.30867 5.80100 2.40186-1.01861 H -0.42108 5.04362 3.16727 1.62775-4.77741 3.17610-1.81252 3.29755 4.40294 H -1.63645 4.70859 1.04873 2.64801-4.23857 0.99985-2.36238 3.80073 2.05411 H 1.07413 3.25111 4.03474-0.17217-3.32823 4.10016-0.36576 1.35053 4.95945 H 3.12807 2.68455-3.29163-2.60122-3.14222-3.34606 3.87807 3.48601-2.16541 H 5.09871 0.18389-0.41772-5.01265-1.13948-0.39055 5.44549 0.40570 0.38238 H -3.62868-3.69845 0.34444 2.80246 4.35340 0.29757-4.20563-1.33828-1.75669 H -4.06123-0.67949 3.39269 4.03509 1.40939 3.19520-5.37097-1.19395 2.39896 C -1.58000-3.64708-1.50382 0.73189 3.91393-1.46622-1.85994-3.00427-2.23704 C -0.59491-3.60432-2.42865-0.27812 3.69599-2.33810-0.69237-3.04406-2.91956 N 0.14982-2.44919-2.19378-0.76963 2.41380-2.09794 0.15741-2.12333-2.32258 S20

C 1.31608-2.08206-2.99450-1.90529 1.85305-2.82989 1.52655-1.90203-2.78451 H 1.09322-2.25639-4.04871-1.88515 2.23697-3.85066 1.52886-1.82494-3.87346 H 2.17836-2.68768-2.70306-2.84281 2.14709-2.35163 2.16266-2.73672-2.47875 H 1.53655-1.02944-2.83459-1.82467 0.76834-2.84673 1.89845-0.97679-2.34789 H -3.66876 3.66046-2.90988 4.25275-2.83369-3.05594-3.23277 4.20079-2.45280 H 4.32910-2.72309 3.06818-4.71045 1.68457 3.28291 4.25804-3.37235 2.75278 H -0.35405-4.28265-3.23214-0.69318 4.32820-3.10731-2.77474-3.56249-2.35577 H -2.36358-4.36864-1.34512 1.37032 4.77105-1.33215-0.38598-3.63883-3.76582 H -4.86474-2.80439 2.30792 4.31044 3.68623 2.15745-5.98516-0.95839-0.02901 Complex 4b S 0 T 1 3 MC x y z x y z x y z Ir -0.14475-0.25749-0.02275-0,13115-0,25321-0,03063 0.27267-0.18217-0.18287 N -2.09657-0.93620 0.82166-2,08780-1,03089 0,77689-2.70588-1.76199 1.08491 C -0.43939-2.17925-0.83799-0,35345-2,18186-0,88536-0.50232-2.01633-0.98204 C -2.51353-2.14805 0.40277-2,44612-2,24945 0,32918-2.88858-1.95282-0.22044 N -1.61064-2.80099-0.45509-1,50311-2,85147-0,52416-1.78035-2.50541-0.94520 C -3.73228-2.70356 0.79022-3,64684-2,86299 0,68393-4.08174-1.69361-0.89552 C -4.54240-1.96946 1.64977-4,50229-2,17697 1,53998-5.15149-1.20053-0.15001 C -4.11814-0.71592 2.09245-4,13854-0,91445 2,01112-4.97990-0.98236 1.21667 C -2.89211-0.23595 1.65381-2,92468-0,37783 1,60493-3.74043-1.27322 1.78548 H -2.51497 0.72981 1.96665-2,58931 0,59525 1,94380-3.56747-1.11724 2.84706 N 1.07167-1.05031 1.46815 1,10577-1,05445 1,45384 1.43956-1.18759 1.21372 N -1.23218 0.77705-1.47893-1,22944 0,73684-1,46498-0.84280 0.96526-1.51647 C -1.65101 0.22794-2.63723-1,65776 0,22793-2,62520-0.85429 0.74736-2.84745 C 0.60614-1.65422 2.57943 0,65560-1,71351 2,53883 0.93373-2.09117 2.07810 C -1.51790 2.08941-1.20434-1,54696 2,10795-1,15458-1.57992 1.98799-0.98137 C 2.42091-0.91038 1.27828 2,44914-0,86423 1,27359 2.77329-0.87856 1.23880 C -2.37973 0.93469-3.58151-2,39238 0,94949-3,56240-1.59803 1.52548-3.72097 C 1.44578-2.15925 3.56005 1,50863-2,22689 3,50394 1.72517-2.74133 3.01313 C -2.25836 2.84354-2.12807-2,29797 2,87220-2,11911-2.34653 2.80445-1.82595 C 3.31097-1.40963 2.24230 3,35286-1,36803 2,22203 3.61214-1.50991 2.16844 C -2.69093 2.26750-3.31566-2,71494 2,31549-3,29404-2.35696 2.57284-3.19628 C 2.82426-2.03482 3.38273 2,88258-2,05044 3,33674 3.08785-2.44280 3.05571 H -0.47006-1.72329 2.67011-0,41854-1,81869 2,62182-0.13275-2.27071 2.00119 H -1.38102-0.80716-2.79885-1,39523-0,80504-2,82007-0.24162-0.07397-3.19854 H -2.48674 3.87570-1.91056-2,52639 3,90295-1,88999-2.92963 3.60949-1.40461 H 4.37429-1.30128 2.09115 4,41269-1,22025 2,07987 4.66427-1.26818 2.18910 H 1.02115-2.63601 4.43594 1,09789-2,74865 4,36057 1.27602-3.46004 3.68892 H -2.68994 0.44399-4.49680-2,70171 0,46187-4,47931-1.57542 1.31057-4.78310 C -0.23146 1.61868 0.83324-0,31301 1,55378 0,89511-0.68098 1.08855 1.12667 S21

C 1.67139 0.19730-0.77413 1,67115 0,27921-0,75275 2.12973 0.56961-0.64545 C 0.31402 2.02240 2.05979 0,15411 1,93353 2,14899-0.53246 1.12476 2.52312 C 1.93891 0.87852-1.97205 1,91728 0,99864-1,93222 2.43141 1.52056-1.63504 C -0.97712 2.56773 0.07323-1,06938 2,53961 0,08482-1.46976 2.08853 0.47559 C 2.76989-0.21761 0.03783 2,77781-0,12169 0,05560 3.16170 0.11709 0.23640 C 0.11736 3.32088 2.51266-0,07761 3,22070 2,62962-1.15088 2.13433 3.24552 C 3.25300 1.12324-2.34538 3,22371 1,29951-2,29101 3.72630 2.00709-1.73664 C -1.13906 3.86313 0.58858-1,24167 3,85769 0,65414-2.05907 3.08017 1.27143 C 4.07224 0.06218-0.40329 4,07065 0,21896-0,36950 4.44351 0.66022 0.07808 C -0.60686 4.26951 1.80182-0,77520 4,20223 1,88776-1.92157 3.12920 2.65080 C 4.34853 0.72714-1.58604 4,32768 0,92414-1,53349 4.75657 1.59888-0.89459 H 0.89111 1.34415 2.67946 0,71172 1,24657 2,77698 0.05351 0.38464 3.05688 H 1.14289 1.21960-2.62418 1,11123 1,32471-2,57905 1.67951 1.88574-2.32616 H 5.36704 0.92848-1.89434 5,33989 1,17045-1,82973 5.76090 1.99437-0.98472 H -0.75195 5.27834 2.16843-0,93232 5,19822 2,28560-2.39189 3.91369 3.23090 F -1.84706 4.79765-0.09740-1,90928 4,80581-0,05333-2.80608 4.06150 0.70544 F 0.65072 3.68875 3.70139 0,38118 3,57289 3,85124-1.00859 2.16264 4.59153 F 3.49007 1.77938-3.50533 3,44353 1,99215-3,43205 4.01482 2.91614-2.69708 F 5.14294-0.32134 0.33803 5,15027-0,14241 0,36840 5.45734 0.27780 0.89445 H -4.04072-3.67643 0.43009-3,90746-3,84165 0,30158-4.16140-1.86405-1.96322 H -4.72198-0.11676 2.76385-4,77980-0,35245 2,68007-5.78572-0.59726 1.83203 C -1.72174-4.06916-1.02514-1,55834-4,11540-1,11017-1.87789-3.68777-1.67644 C -0.60676-4.23601-1.77138-0,42912-4,23053-1,84464-0.64096-3.94291-2.16269 N 0.15693-3.07604-1.65039 0,28744-3,04352-1,70040 0.18424-2.91419-1.73019 C 1.45883-2.91430-2.29686 1,58551-2,82138-2,33667 1.61125-2.86209-2.04322 H 1.45284-3.46970-3.23555 1,58304-3,30583-3,31395 1.75386-3.08463-3.10229 H 2.25124-3.30339-1.65256 2,38315-3,24801-1,72325 2.15137-3.59768-1.44178 H 1.63387-1.86037-2.49884 1,74743-1,75334-2,45882 1.98305-1.86299-1.82380 H -3.26171 2.85627-4.02671-3,28022 2,89813-4,01323-2.95247 3.20459-3.84741 H 3.51521-2.41880 4.12644 3,58350-2,43847 4,06892 3.73857-2.93066 3.77429 H -0.28432-5.06669-2.37940-0,06816-5,04021-2,45932-2.80364-4.23449-1.75775 H -2.55959-4.72558-0.85867-2,37247-4,80437-0,96011-0.27032-4.75575-2.76735 H -5.49644-2.37593 1.96868-5,44424-2,62776 1,83421-6.09852-0.98386-0.63385 Complex 5a S 0 T 1 x y z x y z Ir 0.02472 0.06776-0.04670 0.01690 0.05352-0.06344 N 1.75270-0.46838-1.11559 1.75090-0.49149-1.13956 N -1.80400 0.27316 0.95195-1.76361 0.26924 0.97778 N -1.40816 2.41842-1.80271-1.41117 2.48549-1.71001 N 0.53185 2.97094-1.08388 0.55894 2.98840-1.03394 S22