Fig. 2a: Ti 22.0 0.00000 0.00000 0.01455 H 1.0 0.00000 1.85751 -0.16011 H 1.0 0.00000 -1.85751 -0.16011 Fig 2b: C 6.0 0.00000 0.00000 0.00000 C 6.0 0.00000 0.00000 1.33420 H 1.0 0.92095 0.00000 -0.56413 H 1.0 -0.92095 0.00000 -0.56413 H 1.0 0.92095 0.00000 1.89833 H 1.0 -0.92095 0.00000 1.89833 Fig 2c: Si 14.0 0.00000 0.00000 0.00000 H 1.0 0.85112 0.85112 0.85112 H 1.0 -0.85112 -0.85112 0.85112 H 1.0 -0.85112 0.85112 -0.85112 H 1.0 0.85112 -0.85112 -0.85112 Fig 2d: Ti 22.0 -0.75328 -0.00028 0.00010 C 6.0 1.15258 0.74494 -0.00086 C 6.0 1.15389 -0.74442 0.00001 H 1.0 -1.57672 0.00186 1.53734 H 1.0 -1.58794 -0.00135 -1.53226 H 1.0 1.47334 1.24414 -0.91146 H 1.0 1.47338 1.24461 0.90945 H 1.0 1.47648 -1.24261 0.91041 H 1.0 1.47472 -1.24349 -0.91062 Fig 2e: C 6.0 0.00000 0.00000 0.00000 C 6.0 0.00000 0.00000 1.47230 Ti 22.0 1.94598 0.00000 0.66971 H 1.0 -0.29841 -0.91292 -0.50901 H 1.0 -0.28919 0.91361 -0.51308 H 1.0 -0.30839 0.91870 1.96470 H 1.0 -0.35958 -0.89759 1.96888 H 1.0 2.73996 -1.53409 0.41951 H 1.0 2.72915 1.54487 0.45418 Si 14.0 2.12669 -0.32911 3.80391 H 1.0 1.20298 0.74146 4.19473 H 1.0 2.76619 -0.00219 2.48145 H 1.0 3.29348 -0.36718 4.70299 H 1.0 1.48851 -1.64853 3.73042 Fig 2f: C 6.0 0.00000 0.00000 0.00000 C 6.0 0.00000 0.00000 1.46720 Ti 22.0 1.97067 0.00000 0.60347 Si 14.0 2.30005 -0.00351 3.29852 H 1.0 -0.27693 -0.91406 -0.51838 H 1.0 -0.27712 0.91390 -0.51856 H 1.0 -0.34887 -0.90523 1.95508 H 1.0 -0.34806 0.90568 1.95504 H 1.0 2.41857 -1.14752 2.33255 H 1.0 2.70599 -1.48744 0.08798 H 1.0 2.70536 1.48863 0.09053 H 1.0 3.53202 -0.00516 4.10688 H 1.0 1.11085 -0.00384 4.15427 H 1.0 2.42006 1.14291 2.33554 Fig 2g: C 6.0 0.00000 0.00000 0.00000 C 6.0 0.00000 0.00000 1.47080 Ti 22.0 1.95546 0.00000 0.64183 Si 14.0 2.31328 -0.45634 3.47019 H 1.0 -0.28919 -0.91510 -0.51043 H 1.0 -0.28039 0.91144 -0.52092 H 1.0 -0.38705 -0.88643 1.96349 H 1.0 -0.29691 0.92467 1.95906 H 1.0 2.15538 -1.63643 2.58905 H 1.0 2.84038 -1.42768 0.16633 H 1.0 2.61907 1.56791 0.30430 H 1.0 3.53009 -0.59407 4.28719 H 1.0 1.13594 -0.15624 4.29001 H 1.0 2.62211 0.64869 2.49765 Fig 2h: C 6.0 0.00000 0.00000 0.00000 C 6.0 0.00000 0.00000 1.46967 Ti 22.0 2.02424 0.00000 0.40507 Si 14.0 1.80765 -0.17259 2.87880 H 1.0 -0.28995 -0.91347 -0.51179 H 1.0 -0.30152 0.91703 -0.49820 H 1.0 -0.46390 -0.86691 1.93421 H 1.0 -0.33371 0.92523 1.92836 H 1.0 2.34942 -1.19408 1.72081 H 1.0 2.69724 -1.40954 -0.32716 H 1.0 2.73766 1.50968 -0.07396 H 1.0 2.67777 -0.90378 3.83621 H 1.0 0.85379 0.48616 3.81066 H 1.0 2.59709 0.90750 2.12531 Fig 2i: C 6.0 0.00000 0.00000 0.00000 C 6.0 0.00000 0.00000 1.51570 Ti 22.0 2.04070 0.00000 0.18316 Si 14.0 1.54489 -0.42358 2.66192 H 1.0 -0.39984 -0.89015 -0.47502 H 1.0 -0.33956 0.92668 -0.45531 H 1.0 -0.62185 -0.82319 1.87698 H 1.0 -0.35549 0.94501 1.91810 H 1.0 1.93691 -1.56678 0.94415 H 1.0 2.87280 -0.24317 -1.34381 H 1.0 2.09440 1.62669 0.77810 H 1.0 1.56461 -1.76676 3.25667 H 1.0 1.42732 0.53740 3.78398 H 1.0 2.83123 0.05677 1.97176 Fig 2j: C 6.0 0.46725 -1.51614 0.31695 C 6.0 -0.90428 -1.17315 -0.30196 Ti 22.0 1.13445 0.38133 -0.03025 Si 14.0 -1.67358 0.56202 0.04934 H 1.0 0.41127 -1.70885 1.38990 H 1.0 0.99250 -2.31658 -0.19858 H 1.0 -1.65722 -1.83623 0.13305 H 1.0 -0.90245 -1.34338 -1.37624 H 1.0 1.38451 1.15190 1.49626 H 1.0 2.68112 0.28213 -0.79289 H 1.0 0.32219 1.01616 -1.42968 H 1.0 -2.61542 0.42162 1.17883 H 1.0 -2.34323 1.16549 -1.10764 H 1.0 -0.58419 1.44949 0.60678 Fig 2k: C 6.0 0.00000 0.00000 0.00000 C 6.0 0.00000 0.00000 1.54080 Ti 22.0 1.99890 0.00000 -0.53052 Si 14.0 1.01141 1.48621 2.12515 H 1.0 -0.47177 0.89608 -0.41784 H 1.0 -0.47653 -0.88238 -0.43622 H 1.0 -1.01677 0.06060 1.93805 H 1.0 0.42742 -0.92420 1.93226 H 1.0 2.43231 1.48604 -1.27898 H 1.0 2.10495 -1.15771 -1.79665 H 1.0 2.95873 -0.68521 0.73495 H 1.0 2.11026 1.62321 1.11023 H 1.0 1.62396 1.34860 3.45777 H 1.0 0.22215 2.72935 2.03312 Fig 2l: C 6.0 0.00000 0.00000 0.00000 C 6.0 0.00000 0.00000 1.53940 Ti 22.0 2.26199 0.00000 -0.28365 Si 14.0 0.98399 1.52691 2.02113 H 1.0 -0.19491 0.99029 -0.43160 H 1.0 -0.81226 -0.63076 -0.36898 H 1.0 -1.00627 -0.01126 1.96467 H 1.0 0.49796 -0.89862 1.91565 H 1.0 2.90730 0.74599 -1.76068 H 1.0 0.83756 -0.84884 -0.64791 H 1.0 3.16153 -1.01623 0.86297 H 1.0 2.19694 1.50541 1.10849 H 1.0 1.51048 1.60041 3.39357 H 1.0 0.26208 2.75549 1.64571 Fig 2m: C 6.0 0.00000 0.00000 0.00000 C 6.0 0.00000 0.00000 1.53692 Ti 22.0 2.69344 0.00000 0.08633 Si 14.0 1.10140 1.40473 2.14497 H 1.0 -0.04045 0.99948 -0.43191 H 1.0 -0.85125 -0.55266 -0.39632 H 1.0 -1.01490 0.11485 1.92151 H 1.0 0.36845 -0.95477 1.91449 H 1.0 3.31671 0.73100 -1.46679 H 1.0 0.83295 -0.57519 -0.46180 H 1.0 2.98004 -1.48783 1.10494 H 1.0 2.52619 1.27445 1.58528 H 1.0 1.32002 1.43052 3.60087 H 1.0 0.58887 2.69834 1.65661 Fig 2n: C 6.0 2.22770 -1.31559 0.24591 C 6.0 2.10510 0.04018 -0.45865 Ti 22.0 -1.61814 -0.27378 -0.04059 Si 14.0 0.63320 1.07832 0.14873 H 1.0 2.29794 -1.19808 1.32688 H 1.0 3.11462 -1.85287 -0.08776 H 1.0 3.01469 0.62483 -0.30460 H 1.0 2.00714 -0.10444 -1.53570 H 1.0 -1.45196 -1.41704 1.22798 H 1.0 1.36534 -1.95041 0.04064 H 1.0 -1.46083 -0.92722 -1.62176 H 1.0 -2.84307 0.90975 0.17370 H 1.0 0.52275 2.33646 -0.63579 H 1.0 0.83760 1.45059 1.57492 Fig 2o: C 6.0 0.00000 0.00000 0.00000 C 6.0 0.00000 0.00000 1.53350 Si 14.0 1.73746 0.00000 2.26971 H 1.0 1.68863 0.00050 3.74790 H 1.0 2.47762 -1.20015 1.81872 H 1.0 2.47545 1.20002 1.81942 H 1.0 -1.01460 -0.00027 -0.39616 H 1.0 0.50793 0.87970 -0.39389 H 1.0 0.50827 -0.87947 -0.39395 H 1.0 -0.53698 -0.87394 1.90667 H 1.0 -0.53742 0.87367 1.90667