# taken from SI of DOI: 10.1038/s41467-018-05498-6 # Created by GaussView 6.0.16 # # # @ MOLECULE Molecule Name 100 111 SMALL NO_CHARGES @ ATOM 1 N1 -8.8678 -0.9809 0.5568 N 2 N2 -8.2650 -3.0137 -1.1796 N 3 C3 -9.1442 0.0227 1.3756 C 4 C4 -10.4718 0.3801 1.7156 C 5 C5 -11.5084 -0.3504 1.1894 C 6 C6 -11.2357 -1.4307 0.3246 C 7 C7 -12.2727 -2.2510 -0.2339 C 8 C8 -11.9703 -3.2943 -1.0456 C 9 C9 -10.6069 -3.5917 -1.3813 C 10 C10 -10.2519 -4.6570 -2.2345 C 11 C11 -8.9312 -4.8771 -2.5378 C 12 C12 -7.9512 -4.0164 -1.9854 C 13 C13 -9.5545 -2.7980 -0.8692 C 14 C14 -9.8777 -1.6971 0.0328 C 15 C15 -6.5097 -4.1720 -2.3083 C 16 C16 -5.9425 -5.4068 -2.6377 C 17 C17 -4.5798 -5.5157 -2.8958 C 18 C18 -3.7510 -4.3901 -2.8498 C 19 C19 -4.3282 -3.1502 -2.5391 C 20 C20 -5.6822 -3.0448 -2.2618 C 21 C21 -2.2823 -4.4754 -3.0325 C 22 C22 -1.5384 -5.4770 -2.3966 C 23 C23 -0.1499 -5.4208 -2.3741 C 24 C24 0.5389 -4.3709 -2.9943 C 25 C25 -0.2024 -3.4364 -3.7254 C 26 C26 -1.5904 -3.4838 -3.7376 C 27 C27 1.9640 -4.1022 -2.6849 C 28 C28 2.3289 -4.1215 -1.3365 C 29 C29 3.5373 -3.5971 -0.9098 C 30 C30 4.4259 -3.0079 -1.8190 C 31 C31 4.1167 -3.1027 -3.1845 C 32 C32 2.9039 -3.6365 -3.6122 C 33 C33 5.4079 -2.0431 -1.2629 C 34 C34 5.8838 -2.1594 0.0515 C 35 C35 6.2194 -1.0312 0.7868 C 36 C36 6.0575 0.2552 0.2437 C 37 C37 5.8863 0.3298 -1.1462 C 38 C38 5.5638 -0.8000 -1.8867 C 39 C39 5.6498 1.4163 1.0864 C 40 C40 5.3587 2.6678 0.5176 C 41 C41 4.4544 3.5380 1.1094 C 42 C42 3.7975 3.1957 2.2986 C 43 C43 4.2565 2.0586 2.9738 C 44 C44 5.1638 1.1896 2.3819 C 45 C45 2.4779 3.7690 2.6616 C 46 C46 1.5963 4.1159 1.6286 C 47 C47 0.2307 4.2324 1.8547 C 48 C48 -0.2970 4.0079 3.1327 C 49 C49 0.6002 3.8253 4.1941 C 50 C50 1.9647 3.7100 3.9643 C 51 C51 -1.7468 3.7385 3.2848 C 52 C52 -2.1502 2.6531 4.0761 C 53 C53 -3.4453 2.1631 4.0107 C 54 C54 -4.3885 2.7520 3.1614 C 55 C55 -4.0192 3.9025 2.4565 C 56 C56 -2.7153 4.3835 2.5074 C 57 C57 -5.6713 2.0735 2.8653 C 58 C58 -5.6561 0.6932 2.6220 C 59 C59 -6.7854 0.0399 2.1526 C 60 C60 -7.9766 0.7436 1.9422 C 61 C61 -8.0119 2.1119 2.2334 C 62 C62 -6.8701 2.7701 2.6786 C 63 H63 -10.6559 1.1939 2.4088 H 64 H64 -12.5397 -0.1183 1.4433 H 65 H65 -13.3049 -2.0210 0.0160 H 66 H66 -12.7541 -3.9210 -1.4622 H 67 H67 -11.0326 -5.2856 -2.6554 H 68 H68 -8.6411 -5.6716 -3.2166 H 69 H69 -6.5597 -6.3007 -2.6606 H 70 H70 -4.1523 -6.4844 -3.1398 H 71 H71 -3.6943 -2.2699 -2.4689 H 72 H72 -6.1249 -2.0925 -1.9883 H 73 H73 -2.0566 -6.2630 -1.8524 H 74 H74 0.4131 -6.1758 -1.8301 H 75 H75 0.3140 -2.6146 -4.2136 H 76 H76 -2.1513 -2.7170 -4.2648 H 77 H77 1.5907 -4.4119 -0.5966 H 78 H78 3.7226 -3.5192 0.1574 H 79 H79 4.8055 -2.6955 -3.9202 H 80 H80 2.6642 -3.6477 -4.6725 H 81 H81 5.8913 -3.1312 0.5421 H 82 H82 6.4872 -1.1610 1.8318 H 83 H83 5.8184 1.2961 -1.6353 H 84 H84 5.2474 -0.6707 -2.9181 H 85 H85 5.7532 2.9313 -0.4570 H 86 H86 4.1816 4.4502 0.5840 H 87 H87 3.7843 1.7613 3.9056 H 88 H88 5.3634 0.2473 2.8804 H 89 H89 1.9606 4.1699 0.6071 H 90 H90 -0.4373 4.3756 1.0053 H 91 H91 0.2162 3.7199 5.2054 H 92 H92 2.6326 3.5119 4.7984 H 93 H93 -1.4120 2.1320 4.6791 H 94 H94 -3.7192 1.2811 4.5832 H 95 H95 -4.7376 4.3698 1.7860 H 96 H96 -2.4309 5.2288 1.8854 H 97 H97 -4.7230 0.1454 2.7278 H 98 H98 -6.7510 -1.0159 1.9032 H 99 H99 -8.9246 2.6786 2.0671 H 100 H100 -6.8995 3.8406 2.8637 H @ BOND 1 1 3 Ar 2 1 14 Ar 3 2 12 Ar 4 2 13 Ar 5 3 4 Ar 6 3 60 1 7 4 5 Ar 8 4 63 1 9 5 6 Ar 10 5 64 1 11 6 7 1 12 6 14 Ar 13 7 8 2 14 7 65 1 15 8 9 1 16 8 66 1 17 9 10 Ar 18 9 13 Ar 19 10 11 Ar 20 10 67 1 21 11 12 Ar 22 11 68 1 23 12 15 1 24 13 14 1 25 15 16 Ar 26 15 20 Ar 27 16 17 Ar 28 16 69 1 29 17 18 Ar 30 17 70 1 31 18 19 Ar 32 18 21 1 33 19 20 Ar 34 19 71 1 35 20 72 1 36 21 22 Ar 37 21 26 Ar 38 22 23 Ar 39 22 73 1 40 23 24 Ar 41 23 74 1 42 24 25 Ar 43 24 27 1 44 25 26 Ar 45 25 75 1 46 26 76 1 47 27 28 Ar 48 27 32 Ar 49 28 29 Ar 50 28 77 1 51 29 30 Ar 52 29 78 1 53 30 31 Ar 54 30 33 1 55 31 32 Ar 56 31 79 1 57 32 80 1 58 33 34 Ar 59 33 38 Ar 60 34 35 Ar 61 34 81 1 62 35 36 Ar 63 35 82 1 64 36 37 Ar 65 36 39 1 66 37 38 Ar 67 37 83 1 68 38 84 1 69 39 40 Ar 70 39 44 Ar 71 40 41 Ar 72 40 85 1 73 41 42 Ar 74 41 86 1 75 42 43 Ar 76 42 45 1 77 43 44 Ar 78 43 87 1 79 44 88 1 80 45 46 Ar 81 45 50 Ar 82 46 47 Ar 83 46 89 1 84 47 48 Ar 85 47 90 1 86 48 49 Ar 87 48 51 1 88 49 50 Ar 89 49 91 1 90 50 92 1 91 51 52 Ar 92 51 56 Ar 93 52 53 Ar 94 52 93 1 95 53 54 Ar 96 53 94 1 97 54 55 Ar 98 54 57 1 99 55 56 Ar 100 55 95 1 101 56 96 1 102 57 58 Ar 103 57 62 Ar 104 58 59 Ar 105 58 97 1 106 59 60 Ar 107 59 98 1 108 60 61 Ar 109 61 62 Ar 110 61 99 1 111 62 100 1

map