@MOLECULE tBu3CpRu2H4 98 111 1 0 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 Ru1 4.7116 2.9154 3.5046 Ru.oh 1 RES1 0.0000 2 Ru2 5.3052 0.5332 3.5215 Ru.oh 1 RES1 0.0000 3 C1 5.4329 4.9781 3.2503 C.3 1 RES1 0.0000 4 C2 4.7972 4.8454 4.5110 C.3 1 RES1 0.0000 5 C3 3.4308 4.4511 4.3578 C.3 1 RES1 0.0000 6 C4 3.1955 4.3424 2.9131 C.3 1 RES1 0.0000 7 C5 4.4410 4.6924 2.2804 C.3 1 RES1 0.0000 8 C6 6.8594 5.4387 2.9917 C.3 1 RES1 0.0000 9 C7 7.4213 4.7694 1.7392 C.3 1 RES1 0.0000 10 H7A 8.3373 5.0818 1.5853 H 1 RES1 0.0000 11 H7B 6.8641 5.0007 0.9668 H 1 RES1 0.0000 12 H7C 7.4238 3.7977 1.8609 H 1 RES1 0.0000 13 C8 7.7637 5.1057 4.1724 C.3 1 RES1 0.0000 14 H8A 8.6790 5.3947 3.9737 H 1 RES1 0.0000 15 H8B 7.7539 4.1381 4.3291 H 1 RES1 0.0000 16 H8C 7.4406 5.5694 4.9727 H 1 RES1 0.0000 17 C9 6.8486 6.9499 2.7802 C.3 1 RES1 0.0000 18 H9A 7.7657 7.2676 2.6487 H 1 RES1 0.0000 19 H9B 6.4608 7.3879 3.5665 H 1 RES1 0.0000 20 H9C 6.3126 7.1645 1.9882 H 1 RES1 0.0000 21 C10 2.4957 4.3393 5.5860 C.3 1 RES1 0.0000 22 C11 1.3093 5.3119 5.4190 C.3 1 RES1 0.0000 23 H11A 1.6484 6.2216 5.2819 H 1 RES1 0.0000 24 H11B 0.7529 5.2902 6.2264 H 1 RES1 0.0000 25 H11C 0.7720 5.0430 4.6439 H 1 RES1 0.0000 26 C12 3.2490 4.7839 6.8490 C.3 1 RES1 0.0000 27 H12A 3.5930 5.6920 6.7217 H 1 RES1 0.0000 28 H12B 3.9957 4.1722 7.0155 H 1 RES1 0.0000 29 H12C 2.6384 4.7695 7.6158 H 1 RES1 0.0000 30 C13 2.0029 2.9146 5.8570 C.3 1 RES1 0.0000 31 H13A 1.5386 2.5719 5.0650 H 1 RES1 0.0000 32 H13B 1.3857 2.9207 6.6181 H 1 RES1 0.0000 33 H13C 2.7676 2.3375 6.0613 H 1 RES1 0.0000 34 C14 1.9540 4.0831 2.0397 C.3 1 RES1 0.0000 35 C15 1.2774 5.4408 1.7644 C.3 1 RES1 0.0000 36 H15A 1.9119 6.0368 1.3138 H 1 RES1 0.0000 37 H15B 0.9953 5.8441 2.6123 H 1 RES1 0.0000 38 H15C 0.4937 5.3060 1.1907 H 1 RES1 0.0000 39 C16 0.9403 3.0971 2.6235 C.3 1 RES1 0.0000 40 H16A 0.2178 2.9508 1.9784 H 1 RES1 0.0000 41 H16B 0.5681 3.4639 3.4532 H 1 RES1 0.0000 42 H16C 1.3856 2.2456 2.8152 H 1 RES1 0.0000 43 C17 2.3748 3.5019 0.6772 C.3 1 RES1 0.0000 44 H17A 2.8987 4.1682 0.1861 H 1 RES1 0.0000 45 H17B 1.5760 3.2690 0.1609 H 1 RES1 0.0000 46 H17C 2.9185 2.6991 0.8199 H 1 RES1 0.0000 47 C18 6.9130 -0.9731 3.3978 C.3 1 RES1 0.0000 48 C19 5.9776 -1.1833 2.3642 C.3 1 RES1 0.0000 49 C20 4.6727 -1.4499 2.9002 C.3 1 RES1 0.0000 50 C21 4.8074 -1.3973 4.3593 C.3 1 RES1 0.0000 51 C22 6.1972 -1.1199 4.6131 C.3 1 RES1 0.0000 52 C23 8.4075 -0.7176 3.2335 C.3 1 RES1 0.0000 53 C24 8.6975 0.0198 1.9239 C.3 1 RES1 0.0000 54 H24A 9.6582 0.1965 1.8539 H 1 RES1 0.0000 55 H24B 8.2075 0.8682 1.9113 H 1 RES1 0.0000 56 H24C 8.4115 -0.5339 1.1669 H 1 RES1 0.0000 57 C25 9.1123 -2.0863 3.2111 C.3 1 RES1 0.0000 58 H25A 10.0765 -1.9552 3.0978 H 1 RES1 0.0000 59 H25B 8.7659 -2.6191 2.4668 H 1 RES1 0.0000 60 H25C 8.9425 -2.5538 4.0548 H 1 RES1 0.0000 61 C26 8.9571 0.1160 4.3920 C.3 1 RES1 0.0000 62 H26A 9.9114 0.2900 4.2451 H 1 RES1 0.0000 63 H26B 8.8402 -0.3740 5.2315 H 1 RES1 0.0000 64 H26C 8.4742 0.9668 4.4396 H 1 RES1 0.0000 65 C27 3.4884 -1.7883 1.9580 C.3 1 RES1 0.0000 66 C28 4.0086 -1.9364 0.5181 C.3 1 RES1 0.0000 67 H28A 3.2648 -2.1731 -0.0742 H 1 RES1 0.0000 68 H28B 4.6888 -2.6411 0.4869 H 1 RES1 0.0000 69 H28C 4.4025 -1.0884 0.2239 H 1 RES1 0.0000 70 C29 2.4211 -0.6790 1.9071 C.3 1 RES1 0.0000 71 H29A 2.0905 -0.5001 2.8124 H 1 RES1 0.0000 72 H29B 1.6758 -0.9687 1.3390 H 1 RES1 0.0000 73 H29C 2.8155 0.1383 1.5363 H 1 RES1 0.0000 74 C30 2.8297 -3.1223 2.3254 C.3 1 RES1 0.0000 75 H30A 2.3801 -3.0377 3.1915 H 1 RES1 0.0000 76 H30B 3.5140 -3.8213 2.3786 H 1 RES1 0.0000 77 H30C 2.1721 -3.3619 1.6384 H 1 RES1 0.0000 78 C31 3.8575 -1.7044 5.5278 C.3 1 RES1 0.0000 79 C32 3.8578 -3.2253 5.7786 C.3 1 RES1 0.0000 80 H32A 4.7711 -3.5254 5.9689 H 1 RES1 0.0000 81 H32B 3.5225 -3.6876 4.9811 H 1 RES1 0.0000 82 H32C 3.2802 -3.4304 6.5426 H 1 RES1 0.0000 83 C33 2.4186 -1.1974 5.3225 C.3 1 RES1 0.0000 84 H33A 2.4360 -0.2398 5.1140 H 1 RES1 0.0000 85 H33B 1.9015 -1.3432 6.1424 H 1 RES1 0.0000 86 H33C 2.0030 -1.6855 4.5823 H 1 RES1 0.0000 87 C34 4.3719 -1.0263 6.8163 C.3 1 RES1 0.0000 88 H34A 4.4885 -0.0660 6.6559 H 1 RES1 0.0000 89 H34B 5.2311 -1.4205 7.0729 H 1 RES1 0.0000 90 H34C 3.7225 -1.1601 7.5374 H 1 RES1 0.0000 91 H1 6.2962 1.9948 3.3161 H 1 RES1 0.0000 92 H2 4.9039 1.7193 2.2107 H 1 RES1 0.0000 93 H3 3.8246 1.4949 3.6379 H 1 RES1 0.0000 94 H4 5.1392 1.7854 4.7852 H 1 RES1 0.0000 95 H5 5.2365 4.9485 5.3309 H 1 RES1 0.0000 96 H6 4.5878 4.6968 1.3152 H 1 RES1 0.0000 97 H7 6.2053 -1.1218 1.4552 H 1 RES1 0.0000 98 H8 6.5276 -1.0242 5.4428 H 1 RES1 0.0000 @BOND 1 1 2 un 2 1 3 1 3 1 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 1 91 1 8 1 92 1 9 1 93 1 10 1 94 1 11 2 47 1 12 2 48 1 13 2 49 1 14 2 50 1 15 2 51 1 16 2 91 1 17 2 92 1 18 2 93 1 19 2 94 1 20 3 4 1 21 3 7 1 22 3 8 1 23 4 5 1 24 4 95 1 25 5 6 1 26 5 21 1 27 6 7 1 28 6 34 1 29 7 96 1 30 8 9 1 31 8 13 1 32 8 17 1 33 9 10 1 34 9 11 1 35 9 12 1 36 13 14 1 37 13 15 1 38 13 16 1 39 17 18 1 40 17 19 1 41 17 20 1 42 21 22 1 43 21 26 1 44 21 30 1 45 22 23 1 46 22 24 1 47 22 25 1 48 26 27 1 49 26 28 1 50 26 29 1 51 30 31 1 52 30 32 1 53 30 33 1 54 34 35 1 55 34 39 1 56 34 43 1 57 35 36 1 58 35 37 1 59 35 38 1 60 39 40 1 61 39 41 1 62 39 42 1 63 43 44 1 64 43 45 1 65 43 46 1 66 47 48 1 67 47 51 1 68 47 52 1 69 48 49 1 70 48 97 1 71 49 50 1 72 49 65 1 73 50 51 1 74 50 78 1 75 51 98 1 76 52 53 1 77 52 57 1 78 52 61 1 79 53 54 1 80 53 55 1 81 53 56 1 82 57 58 1 83 57 59 1 84 57 60 1 85 61 62 1 86 61 63 1 87 61 64 1 88 65 66 1 89 65 70 1 90 65 74 1 91 66 67 1 92 66 68 1 93 66 69 1 94 70 71 1 95 70 72 1 96 70 73 1 97 74 75 1 98 74 76 1 99 74 77 1 100 78 79 1 101 78 83 1 102 78 87 1 103 79 80 1 104 79 81 1 105 79 82 1 106 83 84 1 107 83 85 1 108 83 86 1 109 87 88 1 110 87 89 1 111 87 90 1 @SUBSTRUCTURE 1 RES1 1 GROUP 0 **** **** 0 @CRYSIN 10.2280 11.6952 14.0881 85.2160 85.1040 87.3850 2 1