@MOLECULE Coordinates from ORCA-job ArP3BFeNNSiMe3_TPSS_optFreq 176 187 0 0 0 SMALL GASTEIGER @ATOM 1 FE -0.1208 -0.4409 0.1095 Fe 1 UNL1 0.0000 2 P 1.9617 -1.1825 0.6288 P.3 1 UNL1 0.0000 3 P 0.1192 1.7283 0.4932 P.3 1 UNL1 0.0000 4 P -2.2411 -0.9298 0.5691 P.3 1 UNL1 0.0000 5 O 4.2688 4.3412 -3.0413 O.3 1 UNL1 0.0000 6 O -6.3972 0.4282 -3.5901 O.3 1 UNL1 0.0000 7 O -2.5736 -6.8838 1.4934 O.3 1 UNL1 0.0000 8 O 6.5409 1.3620 3.6220 O.3 1 UNL1 0.0000 9 O 4.3622 -3.4468 -4.4093 O.3 1 UNL1 0.0000 10 N -0.2515 -0.7726 -1.5398 N.3 1 UNL1 0.0000 11 O -4.8224 5.1913 0.4935 O.3 1 UNL1 0.0000 12 C 0.8415 0.7549 2.9208 C.ar 1 UNL1 0.0000 13 C 1.2614 2.5931 -0.6985 C.ar 1 UNL1 0.0000 14 C -2.4519 -2.7601 0.7859 C.ar 1 UNL1 0.0000 15 C 2.0447 1.8104 -1.5665 C.ar 1 UNL1 0.0000 16 H 1.8865 0.7252 -1.5852 H 1 UNL1 0.0000 17 C 1.4652 3.9861 -0.6752 C.ar 1 UNL1 0.0000 18 H 0.8474 4.6154 -0.0240 H 1 UNL1 0.0000 19 C -1.3240 2.8814 0.5136 C.ar 1 UNL1 0.0000 20 C 1.5605 0.7288 4.1359 C.ar 1 UNL1 0.0000 21 H 1.5488 -0.1862 4.7409 H 1 UNL1 0.0000 22 C 4.0057 -1.1062 2.5939 C.ar 1 UNL1 0.0000 23 H 3.6570 -2.1041 2.8810 H 1 UNL1 0.0000 24 C 1.6378 3.0658 2.5841 C.ar 1 UNL1 0.0000 25 H 1.6906 3.9715 1.9717 H 1 UNL1 0.0000 26 C 3.3751 -0.4216 1.5402 C.ar 1 UNL1 0.0000 27 C 0.9243 1.9376 2.1441 C.ar 1 UNL1 0.0000 28 C -1.5884 -3.6219 0.0903 C.ar 1 UNL1 0.0000 29 H -0.8454 -3.1899 -0.5891 H 1 UNL1 0.0000 30 C 3.2367 3.7750 -2.3070 C.ar 1 UNL1 0.0000 31 C -3.8758 -1.4533 -1.6709 C.ar 1 UNL1 0.0000 32 H -3.3831 -2.4315 -1.6851 H 1 UNL1 0.0000 33 C 2.4500 4.5980 -1.4696 C.ar 1 UNL1 0.0000 34 C 2.0390 -2.8631 -1.6079 C.ar 1 UNL1 0.0000 35 H 1.0218 -3.1231 -1.3041 H 1 UNL1 0.0000 36 C 3.0512 2.3773 -2.3678 C.ar 1 UNL1 0.0000 37 C -2.7823 -0.2534 2.1749 C.ar 1 UNL1 0.0000 38 C 2.5370 -3.3686 -2.8175 C.ar 1 UNL1 0.0000 39 C 3.8325 0.8565 1.1816 C.ar 1 UNL1 0.0000 40 H 3.3536 1.3958 0.3617 H 1 UNL1 0.0000 41 C 2.8018 -2.0078 -0.7914 C.ar 1 UNL1 0.0000 42 C -2.0708 3.0662 1.6936 C.ar 1 UNL1 0.0000 43 H -1.7499 2.5823 2.6214 H 1 UNL1 0.0000 44 C -1.6578 -0.0768 3.0146 C.ar 1 UNL1 0.0000 45 C 0.2570 -1.9582 2.5712 C.ar 1 UNL1 0.0000 46 C -4.0963 0.0189 2.5924 C.ar 1 UNL1 0.0000 47 H -4.9377 -0.1191 1.9041 H 1 UNL1 0.0000 48 C -3.5450 -0.5208 -0.6691 C.ar 1 UNL1 0.0000 49 C -3.3716 -3.3023 1.7014 C.ar 1 UNL1 0.0000 50 H -4.0231 -2.6395 2.2806 H 1 UNL1 0.0000 51 C -2.5599 -5.5253 1.2060 C.ar 1 UNL1 0.0000 52 C -4.1728 0.7418 -0.6705 C.ar 1 UNL1 0.0000 53 H -3.9010 1.4907 0.0818 H 1 UNL1 0.0000 54 C 3.8377 -2.9816 -3.2097 C.ar 1 UNL1 0.0000 55 C 4.1164 -1.6902 -1.1829 C.ar 1 UNL1 0.0000 56 H 4.7350 -1.0479 -0.5464 H 1 UNL1 0.0000 57 C -5.4759 0.0944 -2.6053 C.ar 1 UNL1 0.0000 58 C 1.3053 -2.4710 1.7480 C.ar 1 UNL1 0.0000 59 C -4.8381 -1.1633 -2.6533 C.ar 1 UNL1 0.0000 60 C 1.6800 -3.8250 1.7526 C.ar 1 UNL1 0.0000 61 H 2.4843 -4.1746 1.0948 H 1 UNL1 0.0000 62 C 3.8995 4.8119 -4.3401 C.3 1 UNL1 0.0000 63 H 3.4782 3.9975 -4.9619 H 1 UNL1 0.0000 64 H 4.8202 5.1902 -4.8110 H 1 UNL1 0.0000 65 H 3.1561 5.6314 -4.2801 H 1 UNL1 0.0000 66 C 5.4843 0.7767 2.9362 C.ar 1 UNL1 0.0000 67 C 2.3268 3.0152 3.8033 C.ar 1 UNL1 0.0000 68 H 2.8991 3.8855 4.1447 H 1 UNL1 0.0000 69 C -5.1552 1.0602 -1.6250 C.ar 1 UNL1 0.0000 70 C -1.7621 3.4977 -0.6724 C.ar 1 UNL1 0.0000 71 H -1.1938 3.3587 -1.5987 H 1 UNL1 0.0000 72 C -0.0563 -4.2579 3.3902 C.ar 1 UNL1 0.0000 73 H -0.6135 -4.9649 4.0158 H 1 UNL1 0.0000 74 C -3.4375 -4.6856 1.9270 C.ar 1 UNL1 0.0000 75 C 5.0658 -0.5209 3.3053 C.ar 1 UNL1 0.0000 76 C -0.4086 -2.9002 3.3899 C.ar 1 UNL1 0.0000 77 H -1.2419 -2.5612 4.0174 H 1 UNL1 0.0000 78 C 2.3051 1.8362 4.5667 C.ar 1 UNL1 0.0000 79 H 2.8711 1.7853 5.5040 H 1 UNL1 0.0000 80 C 0.9900 -4.7254 2.5783 C.ar 1 UNL1 0.0000 81 H 1.2503 -5.7895 2.5716 H 1 UNL1 0.0000 82 C -3.6329 4.4716 0.4949 C.ar 1 UNL1 0.0000 83 C 4.8909 1.4753 1.8633 C.ar 1 UNL1 0.0000 84 C -3.2340 3.8524 1.7004 C.ar 1 UNL1 0.0000 85 C -4.3127 0.4906 3.8953 C.ar 1 UNL1 0.0000 86 H -5.3270 0.7332 4.2315 H 1 UNL1 0.0000 87 C 4.6505 -2.1665 -2.3932 C.ar 1 UNL1 0.0000 88 C -1.6224 -5.0129 0.2851 C.ar 1 UNL1 0.0000 89 C -3.2194 0.6644 4.7598 C.ar 1 UNL1 0.0000 90 H -3.3868 1.0367 5.7776 H 1 UNL1 0.0000 91 C -2.9104 4.3053 -0.7062 C.ar 1 UNL1 0.0000 92 C -3.3495 -7.6812 0.5970 C.3 1 UNL1 0.0000 93 H -3.2970 -8.7166 0.9698 H 1 UNL1 0.0000 94 H -2.9484 -7.6446 -0.4347 H 1 UNL1 0.0000 95 H -4.4080 -7.3532 0.5757 H 1 UNL1 0.0000 96 C -7.7456 0.0358 -3.3202 C.3 1 UNL1 0.0000 97 H -8.3538 0.3993 -4.1638 H 1 UNL1 0.0000 98 H -8.1196 0.4863 -2.3804 H 1 UNL1 0.0000 99 H -7.8455 -1.0647 -3.2464 H 1 UNL1 0.0000 100 C 6.1495 2.1760 4.7305 C.3 1 UNL1 0.0000 101 H 5.6250 1.5813 5.5038 H 1 UNL1 0.0000 102 H 5.4840 3.0012 4.4126 H 1 UNL1 0.0000 103 H 7.0751 2.5934 5.1568 H 1 UNL1 0.0000 104 C 4.0089 -2.6578 -5.5480 C.3 1 UNL1 0.0000 105 H 2.9151 -2.6660 -5.7263 H 1 UNL1 0.0000 106 H 4.5201 -3.1055 -6.4144 H 1 UNL1 0.0000 107 H 4.3390 -1.6068 -5.4298 H 1 UNL1 0.0000 108 B -0.1712 -0.4057 2.4283 B 1 UNL1 0.0000 109 C -4.6805 6.6064 0.6339 C.3 1 UNL1 0.0000 110 H -4.1284 7.0492 -0.2182 H 1 UNL1 0.0000 111 H -4.1516 6.8672 1.5715 H 1 UNL1 0.0000 112 H -5.6989 7.0240 0.6619 H 1 UNL1 0.0000 113 N -0.4505 -1.1706 -2.6640 N.3 1 UNL1 0.0000 114 SI -0.7896 -0.2837 -4.1890 Si 1 UNL1 0.0000 115 C -0.6446 -5.9255 -0.4175 C.3 1 UNL1 0.0000 116 H 0.3208 -5.4152 -0.5687 H 1 UNL1 0.0000 117 H -0.4702 -6.8356 0.1786 H 1 UNL1 0.0000 118 H -1.0173 -6.2359 -1.4121 H 1 UNL1 0.0000 119 C -5.8602 2.3970 -1.6374 C.3 1 UNL1 0.0000 120 H -6.9503 2.2767 -1.4989 H 1 UNL1 0.0000 121 H -5.4907 3.0566 -0.8391 H 1 UNL1 0.0000 122 H -5.7204 2.9005 -2.6104 H 1 UNL1 0.0000 123 C -5.1877 -2.1590 -3.7359 C.3 1 UNL1 0.0000 124 H -4.4350 -2.9624 -3.7922 H 1 UNL1 0.0000 125 H -6.1662 -2.6390 -3.5456 H 1 UNL1 0.0000 126 H -5.2591 -1.6604 -4.7176 H 1 UNL1 0.0000 127 C -3.3594 4.9573 -1.9944 C.3 1 UNL1 0.0000 128 H -2.8215 5.9081 -2.1696 H 1 UNL1 0.0000 129 H -3.1535 4.2981 -2.8547 H 1 UNL1 0.0000 130 H -4.4379 5.1798 -1.9691 H 1 UNL1 0.0000 131 C -4.0642 4.0295 2.9505 C.3 1 UNL1 0.0000 132 H -4.0798 5.0847 3.2804 H 1 UNL1 0.0000 133 H -5.1129 3.7387 2.7645 H 1 UNL1 0.0000 134 H -3.6690 3.4109 3.7704 H 1 UNL1 0.0000 135 C 2.6903 6.0896 -1.4175 C.3 1 UNL1 0.0000 136 H 2.1556 6.6148 -2.2319 H 1 UNL1 0.0000 137 H 2.3325 6.5140 -0.4647 H 1 UNL1 0.0000 138 H 3.7636 6.3137 -1.5325 H 1 UNL1 0.0000 139 C 3.9550 1.5214 -3.2262 C.3 1 UNL1 0.0000 140 H 5.0146 1.7669 -3.0339 H 1 UNL1 0.0000 141 H 3.7916 0.4518 -3.0168 H 1 UNL1 0.0000 142 H 3.7778 1.6877 -4.3056 H 1 UNL1 0.0000 143 C 6.0535 -1.8132 -2.8315 C.3 1 UNL1 0.0000 144 H 6.0403 -1.0619 -3.6445 H 1 UNL1 0.0000 145 H 6.6318 -1.3889 -1.9944 H 1 UNL1 0.0000 146 H 6.5785 -2.7010 -3.2223 H 1 UNL1 0.0000 147 C 1.6923 -4.2664 -3.6917 C.3 1 UNL1 0.0000 148 H 1.0189 -3.6673 -4.3340 H 1 UNL1 0.0000 149 H 2.3251 -4.8891 -4.3444 H 1 UNL1 0.0000 150 H 1.0513 -4.9213 -3.0782 H 1 UNL1 0.0000 151 C 5.3532 2.8610 1.4795 C.3 1 UNL1 0.0000 152 H 5.1546 3.0609 0.4130 H 1 UNL1 0.0000 153 H 4.8049 3.6272 2.0602 H 1 UNL1 0.0000 154 H 6.4289 2.9897 1.6841 H 1 UNL1 0.0000 155 C 5.7332 -1.2388 4.4561 C.3 1 UNL1 0.0000 156 H 6.8080 -0.9961 4.4998 H 1 UNL1 0.0000 157 H 5.2894 -0.9340 5.4237 H 1 UNL1 0.0000 158 H 5.6095 -2.3314 4.3670 H 1 UNL1 0.0000 159 C -4.3771 -5.2802 2.9500 C.3 1 UNL1 0.0000 160 H -5.1635 -5.8951 2.4735 H 1 UNL1 0.0000 161 H -3.8298 -5.9454 3.6406 H 1 UNL1 0.0000 162 H -4.8747 -4.4892 3.5348 H 1 UNL1 0.0000 163 C -1.9140 0.3827 4.3254 C.ar 1 UNL1 0.0000 164 H -1.0732 0.5484 5.0095 H 1 UNL1 0.0000 165 C -1.5843 -1.5562 -5.3226 C.3 1 UNL1 0.0000 166 C 0.8710 0.3035 -4.8661 C.3 1 UNL1 0.0000 167 C -1.9273 1.1583 -3.7926 C.3 1 UNL1 0.0000 168 H -2.9038 0.8033 -3.4218 H 1 UNL1 0.0000 169 H -2.0982 1.7985 -4.6777 H 1 UNL1 0.0000 170 H -1.4724 1.7748 -2.9982 H 1 UNL1 0.0000 171 H -0.9166 -2.4226 -5.4790 H 1 UNL1 0.0000 172 H -1.8120 -1.1169 -6.3111 H 1 UNL1 0.0000 173 H -2.5293 -1.9239 -4.8878 H 1 UNL1 0.0000 174 H 1.6162 -0.5122 -4.8516 H 1 UNL1 0.0000 175 H 1.2573 1.1314 -4.2461 H 1 UNL1 0.0000 176 H 0.7684 0.6652 -5.9063 H 1 UNL1 0.0000 @BOND 1 106 104 1 2 172 165 1 3 176 166 1 4 105 104 1 5 104 107 1 6 104 9 1 7 171 165 1 8 165 173 1 9 165 114 1 10 63 62 1 11 166 174 1 12 166 175 1 13 166 114 1 14 64 62 1 15 126 123 1 16 169 167 1 17 9 54 1 18 149 147 1 19 62 65 1 20 62 5 1 21 148 147 1 22 142 139 1 23 114 167 1 24 114 113 1 25 97 96 1 26 167 168 1 27 167 170 1 28 124 123 1 29 123 125 1 30 123 59 1 31 147 150 1 32 147 38 1 33 144 143 1 34 6 96 1 35 6 57 1 36 96 99 1 37 96 98 1 38 139 140 1 39 139 141 1 40 139 36 1 41 146 143 1 42 54 38 ar 43 54 87 ar 44 5 30 1 45 129 127 1 46 143 87 1 47 143 145 1 48 38 34 ar 49 113 10 1 50 59 57 ar 51 59 31 ar 52 122 119 1 53 57 69 ar 54 87 55 ar 55 36 30 ar 56 36 15 ar 57 30 33 ar 58 136 135 1 59 128 127 1 60 127 130 1 61 127 91 1 62 32 31 1 63 31 48 ar 64 119 69 1 65 119 120 1 66 119 121 1 67 69 52 ar 68 34 35 1 69 34 41 ar 70 71 70 1 71 16 15 1 72 15 13 ar 73 10 1 1 74 138 135 1 75 33 135 1 76 33 17 ar 77 135 137 1 78 118 115 1 79 55 41 ar 80 55 56 1 81 41 2 1 82 91 70 ar 83 91 82 ar 84 13 17 ar 85 13 3 1 86 17 18 1 87 70 19 ar 88 52 48 ar 89 52 53 1 90 48 4 1 91 29 28 1 92 116 115 1 93 94 92 1 94 115 117 1 95 115 88 1 96 110 109 1 97 28 88 ar 98 28 14 ar 99 1 3 1 100 1 4 1 101 1 2 1 102 1 108 1 103 88 51 ar 104 40 39 1 105 152 151 1 106 3 19 1 107 3 27 1 108 11 82 1 109 11 109 1 110 82 84 ar 111 19 42 ar 112 4 14 1 113 4 37 1 114 95 92 1 115 92 93 1 116 92 7 1 117 2 26 1 118 2 58 1 119 109 112 1 120 109 111 1 121 14 49 ar 122 61 60 1 123 39 26 ar 124 39 83 ar 125 51 7 1 126 51 74 ar 127 151 154 1 128 151 83 1 129 151 153 1 130 26 22 ar 131 42 84 ar 132 42 43 1 133 84 131 1 134 49 74 ar 135 49 50 1 136 58 60 ar 137 58 45 ar 138 60 80 ar 139 83 66 ar 140 47 46 1 141 74 159 1 142 25 24 1 143 27 24 ar 144 27 12 ar 145 37 46 ar 146 37 44 ar 147 108 45 1 148 108 12 1 149 108 44 1 150 160 159 1 151 45 76 ar 152 81 80 1 153 80 72 ar 154 24 67 ar 155 46 85 ar 156 22 23 1 157 22 75 ar 158 133 131 1 159 12 20 ar 160 66 75 ar 161 66 8 1 162 159 162 1 163 159 161 1 164 131 132 1 165 131 134 1 166 44 163 ar 167 75 155 1 168 76 72 ar 169 76 77 1 170 72 73 1 171 8 100 1 172 67 68 1 173 67 78 ar 174 85 86 1 175 85 89 ar 176 20 78 ar 177 20 21 1 178 163 89 ar 179 163 164 1 180 158 155 1 181 102 100 1 182 155 156 1 183 155 157 1 184 78 79 1 185 100 103 1 186 100 101 1 187 89 90 1 @MOLECULE Coordinates from ORCA-job ArP3BFeN2_TPSS_optFreq_truncatedLigand 163 174 0 0 0 SMALL GASTEIGER @ATOM 1 FE -0.0680 0.6465 -0.1882 Fe 1 UNL1 0.0000 2 P 2.0532 1.2641 -0.2877 P.3 1 UNL1 0.0000 3 P 0.2992 -1.4842 -0.3803 P.3 1 UNL1 0.0000 4 P -2.2640 0.7712 -0.5803 P.3 1 UNL1 0.0000 5 O 4.0977 -3.9151 3.6735 O.3 1 UNL1 0.0000 6 O -6.1059 -2.1614 3.0385 O.3 1 UNL1 0.0000 7 O -3.8242 6.5921 -0.1331 O.3 1 UNL1 0.0000 8 O 6.7079 -0.5252 -3.6352 O.3 1 UNL1 0.0000 9 O 4.5076 3.5498 4.7131 O.3 1 UNL1 0.0000 10 N -0.2928 0.7914 1.5925 N.3 1 UNL1 0.0000 11 O -4.2252 -5.4748 -0.2812 O.3 1 UNL1 0.0000 12 N -0.4506 0.7675 2.7229 N.3 1 UNL1 0.0000 13 C 1.1299 -0.6874 -2.8094 C.ar 1 UNL1 0.0000 14 C 1.3862 -2.2453 0.9351 C.ar 1 UNL1 0.0000 15 C -2.8453 2.5267 -0.4116 C.ar 1 UNL1 0.0000 16 C 2.0727 -1.4342 1.8536 C.ar 1 UNL1 0.0000 17 H 1.9122 -0.3536 1.8444 H 1 UNL1 0.0000 18 C 1.5960 -3.6392 0.9838 C.ar 1 UNL1 0.0000 19 H 1.0456 -4.2967 0.3012 H 1 UNL1 0.0000 20 C -1.0895 -2.6999 -0.3788 C.ar 1 UNL1 0.0000 21 C 1.8778 -0.7084 -4.0050 C.ar 1 UNL1 0.0000 22 H 1.8376 0.1546 -4.6809 H 1 UNL1 0.0000 23 C 3.9257 1.5230 -2.3719 C.ar 1 UNL1 0.0000 24 H 3.4310 2.4777 -2.5826 H 1 UNL1 0.0000 25 C 2.0247 -2.9218 -2.2742 C.ar 1 UNL1 0.0000 26 H 2.1047 -3.7752 -1.5937 H 1 UNL1 0.0000 27 C 3.4611 0.7159 -1.3196 C.ar 1 UNL1 0.0000 28 C 1.2361 -1.8056 -1.9479 C.ar 1 UNL1 0.0000 29 C -2.1367 3.3682 0.4611 C.ar 1 UNL1 0.0000 30 H -1.2781 2.9656 1.0075 H 1 UNL1 0.0000 31 C 3.1718 -3.3650 2.7979 C.ar 1 UNL1 0.0000 32 C -3.6076 0.2692 1.8248 C.ar 1 UNL1 0.0000 33 H -3.0136 1.1056 2.2072 H 1 UNL1 0.0000 34 C 2.4938 -4.2169 1.8953 C.ar 1 UNL1 0.0000 35 C 2.0571 2.7637 2.0856 C.ar 1 UNL1 0.0000 36 H 0.9949 2.9142 1.8752 H 1 UNL1 0.0000 37 C 2.9704 -1.9695 2.7945 C.ar 1 UNL1 0.0000 38 C -2.6116 0.2467 -2.3061 C.ar 1 UNL1 0.0000 39 C 2.5914 3.2706 3.2782 C.ar 1 UNL1 0.0000 40 C 4.0959 -0.5065 -1.0417 C.ar 1 UNL1 0.0000 41 H 3.7379 -1.1361 -0.2191 H 1 UNL1 0.0000 42 C 2.8561 2.0643 1.1592 C.ar 1 UNL1 0.0000 43 C -1.6649 -3.1494 -1.5785 C.ar 1 UNL1 0.0000 44 H -1.2889 -2.7730 -2.5356 H 1 UNL1 0.0000 45 C -1.4253 -0.0054 -3.0441 C.ar 1 UNL1 0.0000 46 C 0.1407 1.9264 -2.1133 C.ar 1 UNL1 0.0000 47 C -3.8881 0.0537 -2.8698 C.ar 1 UNL1 0.0000 48 H -4.7917 0.2580 -2.2857 H 1 UNL1 0.0000 49 C -3.4814 -0.1268 0.4798 C.ar 1 UNL1 0.0000 50 C -3.8945 3.0678 -1.1773 C.ar 1 UNL1 0.0000 51 H -4.4348 2.4415 -1.8938 H 1 UNL1 0.0000 52 C -3.5166 5.2390 -0.1775 C.ar 1 UNL1 0.0000 53 C -4.2533 -1.2064 0.0149 C.ar 1 UNL1 0.0000 54 H -4.1321 -1.5714 -1.0083 H 1 UNL1 0.0000 55 C 3.9642 3.0555 3.5373 C.ar 1 UNL1 0.0000 56 C 4.2295 1.9085 1.4248 C.ar 1 UNL1 0.0000 57 H 4.8697 1.3906 0.7029 H 1 UNL1 0.0000 58 C -5.2689 -1.4426 2.1930 C.ar 1 UNL1 0.0000 59 C 1.0568 2.4957 -1.1456 C.ar 1 UNL1 0.0000 60 C -4.4711 -0.3980 2.7085 C.ar 1 UNL1 0.0000 61 C -1.5809 -0.5201 -4.3509 C.ar 1 UNL1 0.0000 62 H -0.6867 -0.7533 -4.9406 H 1 UNL1 0.0000 63 C 1.0933 3.8966 -0.8761 C.ar 1 UNL1 0.0000 64 H 1.8191 4.2853 -0.1543 H 1 UNL1 0.0000 65 C 3.5684 -4.3029 4.9442 C.3 1 UNL1 0.0000 66 H 3.1438 -3.4364 5.4884 H 1 UNL1 0.0000 67 H 4.4095 -4.7185 5.5216 H 1 UNL1 0.0000 68 H 2.7803 -5.0745 4.8372 H 1 UNL1 0.0000 69 C 5.6155 -0.1281 -2.8776 C.ar 1 UNL1 0.0000 70 C 2.7430 -2.9243 -3.4784 C.ar 1 UNL1 0.0000 71 H 3.3651 -3.7874 -3.7423 H 1 UNL1 0.0000 72 C -5.1845 -1.8496 0.8455 C.ar 1 UNL1 0.0000 73 C -1.6156 -3.1477 0.8488 C.ar 1 UNL1 0.0000 74 H -1.1977 -2.7703 1.7886 H 1 UNL1 0.0000 75 C -0.6931 4.2365 -2.4794 C.ar 1 UNL1 0.0000 76 H -1.3691 4.9177 -3.0080 H 1 UNL1 0.0000 77 C -4.2410 4.4238 -1.0771 C.ar 1 UNL1 0.0000 78 C 5.0062 1.1126 -3.1680 C.ar 1 UNL1 0.0000 79 C -0.7526 2.8760 -2.7285 C.ar 1 UNL1 0.0000 80 H -1.4812 2.5011 -3.4556 H 1 UNL1 0.0000 81 C 2.6817 -1.8104 -4.3327 C.ar 1 UNL1 0.0000 82 H 3.2614 -1.8065 -5.2628 H 1 UNL1 0.0000 83 C 0.2351 4.7569 -1.5414 C.ar 1 UNL1 0.0000 84 H 0.2719 5.8340 -1.3438 H 1 UNL1 0.0000 85 C -3.1797 -4.5591 -0.3273 C.ar 1 UNL1 0.0000 86 C 5.1861 -0.9444 -1.8081 C.ar 1 UNL1 0.0000 87 C -2.7261 -4.0730 -1.5731 C.ar 1 UNL1 0.0000 88 C -4.0068 -0.4449 -4.1747 C.ar 1 UNL1 0.0000 89 H -4.9985 -0.6153 -4.6084 H 1 UNL1 0.0000 90 C 4.8033 2.3997 2.6105 C.ar 1 UNL1 0.0000 91 C -2.4532 4.7304 0.5955 C.ar 1 UNL1 0.0000 92 C -2.8477 -0.7443 -4.9088 C.ar 1 UNL1 0.0000 93 H -2.9348 -1.1487 -5.9238 H 1 UNL1 0.0000 94 C -2.6529 -4.0895 0.8976 C.ar 1 UNL1 0.0000 95 C -4.6659 6.9838 0.9546 C.3 1 UNL1 0.0000 96 H -4.8441 8.0648 0.8412 H 1 UNL1 0.0000 97 H -4.1843 6.7945 1.9341 H 1 UNL1 0.0000 98 H -5.6345 6.4474 0.9288 H 1 UNL1 0.0000 99 C -7.3763 -1.5605 3.3002 C.3 1 UNL1 0.0000 100 H -7.9297 -2.2631 3.9439 H 1 UNL1 0.0000 101 H -7.9446 -1.3957 2.3639 H 1 UNL1 0.0000 102 H -7.2711 -0.5912 3.8259 H 1 UNL1 0.0000 103 C 6.3944 -1.3734 -4.7434 C.3 1 UNL1 0.0000 104 H 5.7378 -0.8586 -5.4721 H 1 UNL1 0.0000 105 H 5.8940 -2.3036 -4.4142 H 1 UNL1 0.0000 106 H 7.3513 -1.6232 -5.2275 H 1 UNL1 0.0000 107 C 4.5194 2.6159 5.7977 C.3 1 UNL1 0.0000 108 H 3.4949 2.2845 6.0559 H 1 UNL1 0.0000 109 H 4.9621 3.1393 6.6595 H 1 UNL1 0.0000 110 H 5.1303 1.7236 5.5579 H 1 UNL1 0.0000 111 B 0.0014 0.3715 -2.3841 B 1 UNL1 0.0000 112 C -3.8457 -6.8332 -0.5142 C.3 1 UNL1 0.0000 113 H -3.1094 -7.1791 0.2382 H 1 UNL1 0.0000 114 H -3.4111 -6.9711 -1.5232 H 1 UNL1 0.0000 115 H -4.7645 -7.4349 -0.4310 H 1 UNL1 0.0000 116 C 1.7227 4.0000 4.2766 C.3 1 UNL1 0.0000 117 H 2.2994 4.7744 4.8074 H 1 UNL1 0.0000 118 H 0.8560 4.4647 3.7787 H 1 UNL1 0.0000 119 H 1.3250 3.2998 5.0355 H 1 UNL1 0.0000 120 C 6.2751 2.2153 2.9004 C.3 1 UNL1 0.0000 121 H 6.6568 3.0382 3.5264 H 1 UNL1 0.0000 122 H 6.4544 1.2695 3.4477 H 1 UNL1 0.0000 123 H 6.8584 2.1689 1.9662 H 1 UNL1 0.0000 124 C 5.8669 -2.2589 -1.5117 C.3 1 UNL1 0.0000 125 H 5.3975 -3.0782 -2.0890 H 1 UNL1 0.0000 126 H 6.9340 -2.2210 -1.7854 H 1 UNL1 0.0000 127 H 5.7712 -2.5187 -0.4444 H 1 UNL1 0.0000 128 C 5.5076 1.9560 -4.3171 C.3 1 UNL1 0.0000 129 H 6.6074 1.9111 -4.3868 H 1 UNL1 0.0000 130 H 5.1055 1.5908 -5.2815 H 1 UNL1 0.0000 131 H 5.1928 3.0067 -4.2050 H 1 UNL1 0.0000 132 C 2.7449 -5.7080 1.9176 C.3 1 UNL1 0.0000 133 H 2.1391 -6.2086 2.6970 H 1 UNL1 0.0000 134 H 2.4795 -6.1684 0.9512 H 1 UNL1 0.0000 135 H 3.8034 -5.9210 2.1407 H 1 UNL1 0.0000 136 C 3.6970 -1.0748 3.7737 C.3 1 UNL1 0.0000 137 H 3.1510 -1.0087 4.7342 H 1 UNL1 0.0000 138 H 4.7029 -1.4710 3.9918 H 1 UNL1 0.0000 139 H 3.7861 -0.0507 3.3773 H 1 UNL1 0.0000 140 C -3.3738 -4.5092 -2.8684 C.3 1 UNL1 0.0000 141 H -3.3585 -3.6835 -3.6002 H 1 UNL1 0.0000 142 H -2.8402 -5.3658 -3.3231 H 1 UNL1 0.0000 143 H -4.4181 -4.8175 -2.6963 H 1 UNL1 0.0000 144 C -3.2190 -4.5651 2.2158 C.3 1 UNL1 0.0000 145 H -3.4159 -5.6501 2.2076 H 1 UNL1 0.0000 146 H -2.5259 -4.3356 3.0420 H 1 UNL1 0.0000 147 H -4.1784 -4.0625 2.4360 H 1 UNL1 0.0000 148 C -6.0681 -2.9583 0.3245 C.3 1 UNL1 0.0000 149 H -5.9047 -3.9015 0.8710 H 1 UNL1 0.0000 150 H -7.1375 -2.6990 0.4340 H 1 UNL1 0.0000 151 H -5.8650 -3.1503 -0.7406 H 1 UNL1 0.0000 152 C -4.5297 -0.0193 4.1713 C.3 1 UNL1 0.0000 153 H -3.5493 0.3505 4.5143 H 1 UNL1 0.0000 154 H -5.2697 0.7833 4.3561 H 1 UNL1 0.0000 155 H -4.8185 -0.8890 4.7845 H 1 UNL1 0.0000 156 C -1.6313 5.6300 1.4897 C.3 1 UNL1 0.0000 157 H -1.6525 6.6691 1.1216 H 1 UNL1 0.0000 158 H -2.0109 5.6310 2.5295 H 1 UNL1 0.0000 159 H -0.5833 5.2862 1.5197 H 1 UNL1 0.0000 160 C -5.3348 5.0309 -1.9254 C.3 1 UNL1 0.0000 161 H -6.1957 5.3489 -1.3084 H 1 UNL1 0.0000 162 H -4.9706 5.9324 -2.4480 H 1 UNL1 0.0000 163 H -5.7024 4.3088 -2.6730 H 1 UNL1 0.0000 @BOND 1 1 10 1 2 2 1 1 3 2 42 1 4 3 20 1 5 3 1 1 6 3 14 1 7 4 15 1 8 4 1 1 9 4 49 1 10 5 65 1 11 6 99 1 12 7 95 1 13 8 69 1 14 9 107 1 15 10 12 1 16 13 111 1 17 13 28 ar 18 14 18 ar 19 14 16 ar 20 15 29 ar 21 16 37 ar 22 17 16 1 23 18 34 ar 24 19 18 1 25 20 73 ar 26 21 13 ar 27 22 21 1 28 23 27 ar 29 24 23 1 30 25 28 ar 31 25 26 1 32 27 40 ar 33 27 2 1 34 28 3 1 35 29 91 ar 36 29 30 1 37 31 5 1 38 32 33 1 39 32 60 ar 40 34 132 1 41 34 31 ar 42 35 39 ar 43 36 35 1 44 37 31 ar 45 37 136 1 46 38 4 1 47 39 55 ar 48 39 116 1 49 40 41 1 50 42 56 ar 51 42 35 ar 52 43 87 ar 53 43 20 ar 54 44 43 1 55 45 111 1 56 45 38 ar 57 46 59 ar 58 47 38 ar 59 47 48 1 60 49 32 ar 61 50 77 ar 62 50 15 ar 63 51 50 1 64 52 7 1 65 52 91 ar 66 53 49 ar 67 53 72 ar 68 54 53 1 69 55 9 1 70 56 90 ar 71 57 56 1 72 58 60 ar 73 58 6 1 74 59 63 ar 75 59 2 1 76 60 152 1 77 61 45 ar 78 62 61 1 79 63 64 1 80 65 66 1 81 65 67 1 82 68 65 1 83 69 86 ar 84 70 25 ar 85 71 70 1 86 72 58 ar 87 73 94 ar 88 73 74 1 89 75 83 ar 90 76 75 1 91 77 52 ar 92 78 69 ar 93 78 23 ar 94 79 75 ar 95 79 46 ar 96 80 79 1 97 81 21 ar 98 81 70 ar 99 82 81 1 100 83 84 1 101 83 63 ar 102 85 11 1 103 85 94 ar 104 86 124 1 105 86 40 ar 106 87 85 ar 107 88 47 ar 108 89 88 1 109 90 120 1 110 90 55 ar 111 91 156 1 112 92 61 ar 113 92 88 ar 114 93 92 1 115 94 144 1 116 95 97 1 117 96 95 1 118 98 95 1 119 99 102 1 120 99 100 1 121 101 99 1 122 103 105 1 123 103 8 1 124 104 103 1 125 106 103 1 126 107 108 1 127 107 109 1 128 110 107 1 129 111 46 1 130 111 1 1 131 112 115 1 132 112 11 1 133 112 113 1 134 114 112 1 135 116 117 1 136 116 119 1 137 118 116 1 138 120 122 1 139 120 121 1 140 123 120 1 141 124 127 1 142 125 124 1 143 126 124 1 144 128 131 1 145 128 78 1 146 129 128 1 147 130 128 1 148 132 135 1 149 132 133 1 150 134 132 1 151 136 138 1 152 136 137 1 153 139 136 1 154 140 143 1 155 140 87 1 156 141 140 1 157 142 140 1 158 144 147 1 159 144 146 1 160 145 144 1 161 148 150 1 162 148 72 1 163 148 149 1 164 151 148 1 165 152 154 1 166 152 153 1 167 152 155 1 168 156 159 1 169 156 158 1 170 157 156 1 171 160 161 1 172 160 77 1 173 162 160 1 174 163 160 1 @MOLECULE Coordinates from ORCA-job ArP3BFeNNH_TPSS_optFreq_truncatedLigand 164 175 0 0 0 SMALL GASTEIGER @ATOM 1 FE -0.1359 -0.4881 0.1462 Fe 1 UNL1 0.0000 2 P 1.9806 -1.1602 0.5740 P.3 1 UNL1 0.0000 3 P 0.1005 1.6559 0.5204 P.3 1 UNL1 0.0000 4 P -2.2801 -0.8878 0.5977 P.3 1 UNL1 0.0000 5 O 3.8924 4.2630 -3.4045 O.3 1 UNL1 0.0000 6 O -6.1946 0.8327 -3.6526 O.3 1 UNL1 0.0000 7 O -2.8021 -6.8577 1.3209 O.3 1 UNL1 0.0000 8 O 6.5885 1.4201 3.4769 O.3 1 UNL1 0.0000 9 O 4.4273 -3.5071 -4.4014 O.3 1 UNL1 0.0000 10 N -0.2670 -0.8634 -1.5043 N.3 1 UNL1 0.0000 11 O -4.8310 5.1223 0.5493 O.3 1 UNL1 0.0000 12 C 0.8873 0.7676 2.9305 C.ar 1 UNL1 0.0000 13 C 1.1619 2.4920 -0.7606 C.ar 1 UNL1 0.0000 14 C -2.5560 -2.7185 0.7371 C.ar 1 UNL1 0.0000 15 C 1.8582 1.7072 -1.6945 C.ar 1 UNL1 0.0000 16 H 1.7026 0.6225 -1.6942 H 1 UNL1 0.0000 17 C 1.3613 3.8872 -0.7637 C.ar 1 UNL1 0.0000 18 H 0.8004 4.5200 -0.0663 H 1 UNL1 0.0000 19 C -1.3706 2.7660 0.5419 C.ar 1 UNL1 0.0000 20 C 1.6251 0.7622 4.1332 C.ar 1 UNL1 0.0000 21 H 1.6237 -0.1397 4.7575 H 1 UNL1 0.0000 22 C 4.0348 -1.0570 2.5188 C.ar 1 UNL1 0.0000 23 H 3.6915 -2.0539 2.8163 H 1 UNL1 0.0000 24 C 1.6772 3.0716 2.5304 C.ar 1 UNL1 0.0000 25 H 1.7210 3.9637 1.8979 H 1 UNL1 0.0000 26 C 3.3869 -0.3802 1.4713 C.ar 1 UNL1 0.0000 27 C 0.9553 1.9346 2.1307 C.ar 1 UNL1 0.0000 28 C -1.7044 -3.5840 0.0306 C.ar 1 UNL1 0.0000 29 H -0.9358 -3.1571 -0.6219 H 1 UNL1 0.0000 30 C 2.9581 3.6681 -2.5696 C.ar 1 UNL1 0.0000 31 C -3.6451 -1.1009 -1.8266 C.ar 1 UNL1 0.0000 32 H -3.0226 -1.9907 -1.9679 H 1 UNL1 0.0000 33 C 2.2618 4.4926 -1.6545 C.ar 1 UNL1 0.0000 34 C 2.0815 -2.8843 -1.6281 C.ar 1 UNL1 0.0000 35 H 1.0685 -3.1565 -1.3213 H 1 UNL1 0.0000 36 C 2.7680 2.2708 -2.6065 C.ar 1 UNL1 0.0000 37 C -2.7670 -0.2464 2.2390 C.ar 1 UNL1 0.0000 38 C 2.5943 -3.4098 -2.8235 C.ar 1 UNL1 0.0000 39 C 3.8372 0.8945 1.0901 C.ar 1 UNL1 0.0000 40 H 3.3444 1.4240 0.2703 H 1 UNL1 0.0000 41 C 2.8273 -1.9969 -0.8309 C.ar 1 UNL1 0.0000 42 C -2.0128 3.0891 1.7520 C.ar 1 UNL1 0.0000 43 H -1.6140 2.7086 2.6975 H 1 UNL1 0.0000 44 C -1.6245 -0.0399 3.0491 C.ar 1 UNL1 0.0000 45 C 0.2417 -1.9342 2.5046 C.ar 1 UNL1 0.0000 46 C -4.0732 -0.0061 2.7034 C.ar 1 UNL1 0.0000 47 H -4.9364 -0.1804 2.0520 H 1 UNL1 0.0000 48 C -3.5429 -0.3592 -0.6329 C.ar 1 UNL1 0.0000 49 C -3.5048 -3.2624 1.6219 C.ar 1 UNL1 0.0000 50 H -4.1479 -2.6015 2.2121 H 1 UNL1 0.0000 51 C -2.7463 -5.4922 1.0752 C.ar 1 UNL1 0.0000 52 C -4.3272 0.7999 -0.4748 C.ar 1 UNL1 0.0000 53 H -4.2226 1.4187 0.4224 H 1 UNL1 0.0000 54 C 3.8924 -3.0157 -3.2175 C.ar 1 UNL1 0.0000 55 C 4.1375 -1.6641 -1.2257 C.ar 1 UNL1 0.0000 56 H 4.7432 -0.9974 -0.6022 H 1 UNL1 0.0000 57 C -5.3344 0.4198 -2.6423 C.ar 1 UNL1 0.0000 58 C 1.2967 -2.4436 1.6820 C.ar 1 UNL1 0.0000 59 C -4.5194 -0.7143 -2.8544 C.ar 1 UNL1 0.0000 60 C 1.6328 -3.8087 1.6473 C.ar 1 UNL1 0.0000 61 H 2.4415 -4.1567 0.9947 H 1 UNL1 0.0000 62 C 3.4256 4.5640 -4.7224 C.3 1 UNL1 0.0000 63 H 3.1433 3.6470 -5.2756 H 1 UNL1 0.0000 64 H 4.2589 5.0601 -5.2450 H 1 UNL1 0.0000 65 H 2.5514 5.2445 -4.6957 H 1 UNL1 0.0000 66 C 5.5184 0.8282 2.8186 C.ar 1 UNL1 0.0000 67 C 2.3871 3.0423 3.7386 C.ar 1 UNL1 0.0000 68 H 2.9676 3.9172 4.0527 H 1 UNL1 0.0000 69 C -5.2574 1.1853 -1.4576 C.ar 1 UNL1 0.0000 70 C -1.9105 3.2307 -0.6700 C.ar 1 UNL1 0.0000 71 H -1.4354 2.9521 -1.6177 H 1 UNL1 0.0000 72 C -0.1530 -4.2559 3.2279 C.ar 1 UNL1 0.0000 73 H -0.7407 -4.9699 3.8160 H 1 UNL1 0.0000 74 C -3.6131 -4.6492 1.8059 C.ar 1 UNL1 0.0000 75 C 5.1072 -0.4663 3.2069 C.ar 1 UNL1 0.0000 76 C -0.4723 -2.8926 3.2671 C.ar 1 UNL1 0.0000 77 H -1.3104 -2.5547 3.8880 H 1 UNL1 0.0000 78 C 2.3770 1.8792 4.5266 C.ar 1 UNL1 0.0000 79 H 2.9598 1.8478 5.4544 H 1 UNL1 0.0000 80 C 0.9037 -4.7189 2.4257 C.ar 1 UNL1 0.0000 81 H 1.1424 -5.7876 2.3904 H 1 UNL1 0.0000 82 C -3.6599 4.3726 0.5345 C.ar 1 UNL1 0.0000 83 C 4.9066 1.5183 1.7501 C.ar 1 UNL1 0.0000 84 C -3.1700 3.8833 1.7660 C.ar 1 UNL1 0.0000 85 C -4.2614 0.4833 4.0036 C.ar 1 UNL1 0.0000 86 H -5.2716 0.7011 4.3678 H 1 UNL1 0.0000 87 C 4.6872 -2.1645 -2.4183 C.ar 1 UNL1 0.0000 88 C -1.7801 -4.9784 0.1857 C.ar 1 UNL1 0.0000 89 C -3.1469 0.7043 4.8286 C.ar 1 UNL1 0.0000 90 H -3.2906 1.0919 5.8440 H 1 UNL1 0.0000 91 C -3.0500 4.0511 -0.6978 C.ar 1 UNL1 0.0000 92 C -3.5848 -7.6059 0.3881 C.3 1 UNL1 0.0000 93 H -3.5637 -8.6537 0.7278 H 1 UNL1 0.0000 94 H -3.1675 -7.5459 -0.6361 H 1 UNL1 0.0000 95 H -4.6341 -7.2502 0.3630 H 1 UNL1 0.0000 96 C -7.4957 0.2431 -3.6107 C.3 1 UNL1 0.0000 97 H -8.0601 0.6640 -4.4580 H 1 UNL1 0.0000 98 H -8.0215 0.4861 -2.6663 H 1 UNL1 0.0000 99 H -7.4464 -0.8589 -3.7150 H 1 UNL1 0.0000 100 C 6.2234 2.2237 4.6017 C.3 1 UNL1 0.0000 101 H 5.7222 1.6212 5.3843 H 1 UNL1 0.0000 102 H 5.5468 3.0487 4.3076 H 1 UNL1 0.0000 103 H 7.1584 2.6415 5.0065 H 1 UNL1 0.0000 104 C 4.1328 -2.7092 -5.5510 C.3 1 UNL1 0.0000 105 H 3.0425 -2.6639 -5.7435 H 1 UNL1 0.0000 106 H 4.6348 -3.1888 -6.4057 H 1 UNL1 0.0000 107 H 4.5137 -1.6754 -5.4350 H 1 UNL1 0.0000 108 B -0.1486 -0.3737 2.4506 B 1 UNL1 0.0000 109 C -4.6433 6.5394 0.5567 C.3 1 UNL1 0.0000 110 H -4.1264 6.8856 -0.3600 H 1 UNL1 0.0000 111 H -4.0572 6.8638 1.4386 H 1 UNL1 0.0000 112 H -5.6469 6.9902 0.5994 H 1 UNL1 0.0000 113 N -0.4232 -1.3084 -2.6377 N.3 1 UNL1 0.0000 114 H -0.4701 -0.5484 -3.3535 H 1 UNL1 0.0000 115 C -0.8140 -5.8955 -0.5276 C.3 1 UNL1 0.0000 116 H 0.1641 -5.4025 -0.6538 H 1 UNL1 0.0000 117 H -0.6680 -6.8244 0.0468 H 1 UNL1 0.0000 118 H -1.1802 -6.1712 -1.5345 H 1 UNL1 0.0000 119 C -6.1769 2.3692 -1.2599 C.3 1 UNL1 0.0000 120 H -7.1717 2.0353 -0.9074 H 1 UNL1 0.0000 121 H -5.7839 3.0739 -0.5120 H 1 UNL1 0.0000 122 H -6.3342 2.9039 -2.2110 H 1 UNL1 0.0000 123 C -4.5913 -1.4877 -4.1519 C.3 1 UNL1 0.0000 124 H -3.6273 -1.9789 -4.3661 H 1 UNL1 0.0000 125 H -5.3630 -2.2803 -4.1088 H 1 UNL1 0.0000 126 H -4.8508 -0.8190 -4.9891 H 1 UNL1 0.0000 127 C -3.6061 4.5517 -2.0119 C.3 1 UNL1 0.0000 128 H -2.9788 5.3641 -2.4247 H 1 UNL1 0.0000 129 H -3.6282 3.7366 -2.7562 H 1 UNL1 0.0000 130 H -4.6299 4.9356 -1.8883 H 1 UNL1 0.0000 131 C -3.8910 4.2066 3.0539 C.3 1 UNL1 0.0000 132 H -3.7530 5.2667 3.3398 H 1 UNL1 0.0000 133 H -4.9768 4.0442 2.9427 H 1 UNL1 0.0000 134 H -3.5182 3.5764 3.8762 H 1 UNL1 0.0000 135 C 2.5118 5.9833 -1.6428 C.3 1 UNL1 0.0000 136 H 2.0980 6.4705 -2.5456 H 1 UNL1 0.0000 137 H 2.0438 6.4558 -0.7635 H 1 UNL1 0.0000 138 H 3.5942 6.1975 -1.6328 H 1 UNL1 0.0000 139 C 3.5400 1.3954 -3.5687 C.3 1 UNL1 0.0000 140 H 4.5274 1.8343 -3.7881 H 1 UNL1 0.0000 141 H 3.6776 0.3855 -3.1483 H 1 UNL1 0.0000 142 H 3.0042 1.2802 -4.5307 H 1 UNL1 0.0000 143 C 6.0875 -1.7943 -2.8528 C.3 1 UNL1 0.0000 144 H 6.0720 -0.9460 -3.5649 H 1 UNL1 0.0000 145 H 6.6990 -1.4869 -1.9884 H 1 UNL1 0.0000 146 H 6.5766 -2.6406 -3.3623 H 1 UNL1 0.0000 147 C 1.7553 -4.3289 -3.6808 C.3 1 UNL1 0.0000 148 H 0.9731 -3.7508 -4.2071 H 1 UNL1 0.0000 149 H 2.3749 -4.8528 -4.4249 H 1 UNL1 0.0000 150 H 1.2347 -5.0772 -3.0594 H 1 UNL1 0.0000 151 C 5.3654 2.9005 1.3500 C.3 1 UNL1 0.0000 152 H 5.1254 3.1040 0.2931 H 1 UNL1 0.0000 153 H 4.8492 3.6704 1.9546 H 1 UNL1 0.0000 154 H 6.4496 3.0193 1.5114 H 1 UNL1 0.0000 155 C 5.7959 -1.1764 4.3498 C.3 1 UNL1 0.0000 156 H 6.8661 -0.9140 4.3863 H 1 UNL1 0.0000 157 H 5.3527 -0.8848 5.3218 H 1 UNL1 0.0000 158 H 5.6921 -2.2707 4.2565 H 1 UNL1 0.0000 159 C -4.5914 -5.2463 2.7907 C.3 1 UNL1 0.0000 160 H -5.4073 -5.7878 2.2760 H 1 UNL1 0.0000 161 H -4.0880 -5.9791 3.4449 H 1 UNL1 0.0000 162 H -5.0499 -4.4626 3.4159 H 1 UNL1 0.0000 163 C -1.8515 0.4394 4.3584 C.ar 1 UNL1 0.0000 164 H -0.9938 0.6293 5.0145 H 1 UNL1 0.0000 @BOND 1 1 3 1 2 1 2 1 3 1 4 1 4 1 108 1 5 2 26 1 6 2 58 1 7 3 19 1 8 3 27 1 9 4 14 1 10 4 37 1 11 5 30 1 12 6 96 1 13 6 57 1 14 8 100 1 15 9 54 1 16 10 1 1 17 11 109 1 18 12 20 ar 19 13 3 1 20 14 49 ar 21 15 16 1 22 15 13 ar 23 17 13 ar 24 17 18 1 25 19 42 ar 26 20 78 ar 27 20 21 1 28 22 23 1 29 22 75 ar 30 24 67 ar 31 25 24 1 32 26 22 ar 33 27 24 ar 34 27 12 ar 35 28 88 ar 36 28 14 ar 37 29 28 1 38 30 33 ar 39 31 48 ar 40 32 31 1 41 33 135 1 42 33 17 ar 43 34 35 1 44 34 41 ar 45 36 30 ar 46 36 15 ar 47 37 46 ar 48 37 44 ar 49 38 34 ar 50 39 26 ar 51 39 83 ar 52 40 39 1 53 41 2 1 54 42 84 ar 55 42 43 1 56 44 163 ar 57 45 76 ar 58 46 85 ar 59 47 46 1 60 48 52 ar 61 48 4 1 62 49 74 ar 63 49 50 1 64 51 7 1 65 51 74 ar 66 52 53 1 67 54 38 ar 68 54 87 ar 69 55 41 ar 70 55 56 1 71 57 69 ar 72 58 45 ar 73 59 57 ar 74 59 31 ar 75 60 58 ar 76 60 80 ar 77 61 60 1 78 62 65 1 79 62 5 1 80 63 62 1 81 64 62 1 82 66 75 ar 83 66 8 1 84 67 68 1 85 67 78 ar 86 69 119 1 87 69 52 ar 88 70 19 ar 89 71 70 1 90 72 76 ar 91 72 73 1 92 74 159 1 93 75 155 1 94 76 77 1 95 78 79 1 96 80 72 ar 97 81 80 1 98 82 11 1 99 82 84 ar 100 83 66 ar 101 84 131 1 102 85 86 1 103 85 89 ar 104 87 55 ar 105 88 51 ar 106 89 90 1 107 91 70 ar 108 91 82 ar 109 92 93 1 110 92 7 1 111 94 92 1 112 95 92 1 113 96 98 1 114 97 96 1 115 99 96 1 116 100 103 1 117 100 101 1 118 102 100 1 119 104 107 1 120 104 9 1 121 105 104 1 122 106 104 1 123 108 45 1 124 108 12 1 125 108 44 1 126 109 112 1 127 109 111 1 128 110 109 1 129 113 10 1 130 114 113 1 131 115 117 1 132 115 88 1 133 116 115 1 134 118 115 1 135 119 120 1 136 119 121 1 137 122 119 1 138 123 125 1 139 123 59 1 140 124 123 1 141 126 123 1 142 127 130 1 143 127 91 1 144 128 127 1 145 129 127 1 146 131 132 1 147 131 134 1 148 133 131 1 149 135 138 1 150 135 137 1 151 136 135 1 152 139 141 1 153 139 36 1 154 140 139 1 155 142 139 1 156 143 87 1 157 143 145 1 158 144 143 1 159 146 143 1 160 147 150 1 161 147 38 1 162 148 147 1 163 149 147 1 164 151 154 1 165 151 83 1 166 151 153 1 167 152 151 1 168 155 156 1 169 155 157 1 170 158 155 1 171 159 162 1 172 159 161 1 173 160 159 1 174 163 89 ar 175 163 164 1 @MOLECULE Coordinates from ORCA-job ArP3BFeNNH2_cation_TPSS_optFreq_truncatedLigand 165 176 0 0 0 SMALL GASTEIGER @ATOM 1 FE -0.0731 0.6399 -0.1133 Fe 1 UNL1 0.0000 2 P 2.1288 1.1162 -0.2720 P.3 1 UNL1 0.0000 3 P 0.1936 -1.5395 -0.4205 P.3 1 UNL1 0.0000 4 P -2.2878 0.8629 -0.4865 P.3 1 UNL1 0.0000 5 O 3.8268 -4.1291 3.6611 O.3 1 UNL1 0.0000 6 O -6.3220 -1.3667 3.3883 O.3 1 UNL1 0.0000 7 O -3.2095 6.8127 -0.3455 O.3 1 UNL1 0.0000 8 O 6.6960 -0.9240 -3.5635 O.3 1 UNL1 0.0000 9 O 4.7721 3.2944 4.6676 O.3 1 UNL1 0.0000 10 N -0.3718 0.8072 1.6087 N.3 1 UNL1 0.0000 11 O -4.5169 -5.2796 -0.7552 O.3 1 UNL1 0.0000 12 C 1.0287 -0.7134 -2.8218 C.ar 1 UNL1 0.0000 13 C 1.2050 -2.3443 0.9179 C.ar 1 UNL1 0.0000 14 C -2.6748 2.6670 -0.3864 C.ar 1 UNL1 0.0000 15 C 1.9525 -1.5659 1.8218 C.ar 1 UNL1 0.0000 16 H 1.8732 -0.4756 1.7893 H 1 UNL1 0.0000 17 C 1.3297 -3.7487 0.9779 C.ar 1 UNL1 0.0000 18 H 0.7503 -4.3774 0.2926 H 1 UNL1 0.0000 19 C -1.2500 -2.6794 -0.5107 C.ar 1 UNL1 0.0000 20 C 1.7590 -0.7330 -4.0276 C.ar 1 UNL1 0.0000 21 H 1.7265 0.1355 -4.6959 H 1 UNL1 0.0000 22 C 3.9905 1.2568 -2.3601 C.ar 1 UNL1 0.0000 23 H 3.5471 2.2343 -2.5787 H 1 UNL1 0.0000 24 C 1.8956 -2.9682 -2.3155 C.ar 1 UNL1 0.0000 25 H 1.9700 -3.8262 -1.6402 H 1 UNL1 0.0000 26 C 3.4778 0.4717 -1.3122 C.ar 1 UNL1 0.0000 27 C 1.1292 -1.8417 -1.9759 C.ar 1 UNL1 0.0000 28 C -1.9205 3.4673 0.4898 C.ar 1 UNL1 0.0000 29 H -1.1479 3.0023 1.1104 H 1 UNL1 0.0000 30 C 2.9252 -3.5533 2.7900 C.ar 1 UNL1 0.0000 31 C -3.7046 0.7422 1.9133 C.ar 1 UNL1 0.0000 32 H -3.1321 1.6427 2.1637 H 1 UNL1 0.0000 33 C 2.1912 -4.3712 1.8966 C.ar 1 UNL1 0.0000 34 C 2.1983 2.4492 2.2008 C.ar 1 UNL1 0.0000 35 H 1.1127 2.5305 2.0772 H 1 UNL1 0.0000 36 C 2.8191 -2.1455 2.7638 C.ar 1 UNL1 0.0000 37 C -2.6718 0.3100 -2.1835 C.ar 1 UNL1 0.0000 38 C 2.7968 2.9421 3.3672 C.ar 1 UNL1 0.0000 39 C 4.0571 -0.7746 -1.0152 C.ar 1 UNL1 0.0000 40 H 3.6667 -1.3813 -0.1909 H 1 UNL1 0.0000 41 C 2.9674 1.8358 1.1903 C.ar 1 UNL1 0.0000 42 C -1.7944 -3.0334 -1.7604 C.ar 1 UNL1 0.0000 43 H -1.3604 -2.6272 -2.6786 H 1 UNL1 0.0000 44 C -1.5162 0.0840 -2.9756 C.ar 1 UNL1 0.0000 45 C 0.2142 1.9164 -2.0500 C.ar 1 UNL1 0.0000 46 C -3.9716 0.1061 -2.6851 C.ar 1 UNL1 0.0000 47 H -4.8467 0.2823 -2.0507 H 1 UNL1 0.0000 48 C -3.5166 0.1187 0.6620 C.ar 1 UNL1 0.0000 49 C -3.6280 3.2722 -1.2265 C.ar 1 UNL1 0.0000 50 H -4.1969 2.6687 -1.9411 H 1 UNL1 0.0000 51 C -3.0654 5.4395 -0.3030 C.ar 1 UNL1 0.0000 52 C -4.2729 -1.0254 0.3451 C.ar 1 UNL1 0.0000 53 H -4.1098 -1.5519 -0.6006 H 1 UNL1 0.0000 54 C 4.1965 2.7904 3.5205 C.ar 1 UNL1 0.0000 55 C 4.3624 1.7399 1.3481 C.ar 1 UNL1 0.0000 56 H 4.9730 1.2916 0.5578 H 1 UNL1 0.0000 57 C -5.4200 -0.8625 2.4715 C.ar 1 UNL1 0.0000 58 C 1.2228 2.4144 -1.1425 C.ar 1 UNL1 0.0000 59 C -4.6348 0.2538 2.8412 C.ar 1 UNL1 0.0000 60 C -1.7250 -0.3793 -4.2933 C.ar 1 UNL1 0.0000 61 H -0.8578 -0.5867 -4.9305 H 1 UNL1 0.0000 62 C 1.3719 3.7995 -0.8719 C.ar 1 UNL1 0.0000 63 H 2.1317 4.1292 -0.1557 H 1 UNL1 0.0000 64 C 3.2893 -4.5886 4.9093 C.3 1 UNL1 0.0000 65 H 2.8292 -3.7567 5.4773 H 1 UNL1 0.0000 66 H 4.1371 -4.9962 5.4801 H 1 UNL1 0.0000 67 H 2.5327 -5.3819 4.7585 H 1 UNL1 0.0000 68 C 5.6148 -0.4681 -2.8355 C.ar 1 UNL1 0.0000 69 C 2.6006 -2.9664 -3.5263 C.ar 1 UNL1 0.0000 70 H 3.2096 -3.8334 -3.8045 H 1 UNL1 0.0000 71 C -5.2590 -1.5090 1.2255 C.ar 1 UNL1 0.0000 72 C -1.8296 -3.1983 0.6609 C.ar 1 UNL1 0.0000 73 H -1.4317 -2.9175 1.6428 H 1 UNL1 0.0000 74 C -0.4117 4.2779 -2.4472 C.ar 1 UNL1 0.0000 75 H -1.0371 5.0086 -2.9700 H 1 UNL1 0.0000 76 C -3.8344 4.6603 -1.2002 C.ar 1 UNL1 0.0000 77 C 5.0667 0.7997 -3.1368 C.ar 1 UNL1 0.0000 78 C -0.6064 2.9203 -2.6656 C.ar 1 UNL1 0.0000 79 H -1.3904 2.5972 -3.3582 H 1 UNL1 0.0000 80 C 2.5442 -1.8440 -4.3703 C.ar 1 UNL1 0.0000 81 H 3.1190 -1.8380 -5.3026 H 1 UNL1 0.0000 82 C 0.5724 4.7236 -1.5358 C.ar 1 UNL1 0.0000 83 H 0.7027 5.7953 -1.3512 H 1 UNL1 0.0000 84 C -3.4123 -4.4526 -0.6585 C.ar 1 UNL1 0.0000 85 C 5.1349 -1.2612 -1.7675 C.ar 1 UNL1 0.0000 86 C -2.8880 -3.9073 -1.8530 C.ar 1 UNL1 0.0000 87 C -4.1414 -0.3504 -3.9989 C.ar 1 UNL1 0.0000 88 H -5.1484 -0.5254 -4.3919 H 1 UNL1 0.0000 89 C 4.9981 2.2138 2.5101 C.ar 1 UNL1 0.0000 90 C -2.0995 4.8595 0.5473 C.ar 1 UNL1 0.0000 91 C -3.0147 -0.5946 -4.8001 C.ar 1 UNL1 0.0000 92 H -3.1448 -0.9588 -5.8251 H 1 UNL1 0.0000 93 C -2.9049 -4.1003 0.6125 C.ar 1 UNL1 0.0000 94 C -4.0680 7.3815 0.6530 C.3 1 UNL1 0.0000 95 H -4.1015 8.4636 0.4541 H 1 UNL1 0.0000 96 H -3.6753 7.2079 1.6733 H 1 UNL1 0.0000 97 H -5.0906 6.9630 0.5875 H 1 UNL1 0.0000 98 C -7.6614 -0.8607 3.2899 C.3 1 UNL1 0.0000 99 H -8.2371 -1.3500 4.0897 H 1 UNL1 0.0000 100 H -8.1144 -1.1044 2.3105 H 1 UNL1 0.0000 101 H -7.6881 0.2367 3.4343 H 1 UNL1 0.0000 102 C 6.3713 -1.6797 -4.7376 C.3 1 UNL1 0.0000 103 H 5.8083 -1.0668 -5.4676 H 1 UNL1 0.0000 104 H 5.7724 -2.5753 -4.4854 H 1 UNL1 0.0000 105 H 7.3283 -1.9904 -5.1820 H 1 UNL1 0.0000 106 C 5.1005 2.3290 5.6772 C.3 1 UNL1 0.0000 107 H 4.1987 1.7764 6.0055 H 1 UNL1 0.0000 108 H 5.5120 2.8957 6.5257 H 1 UNL1 0.0000 109 H 5.8557 1.6035 5.3206 H 1 UNL1 0.0000 110 B -0.0528 0.3765 -2.3667 B 1 UNL1 0.0000 111 C -4.2487 -6.6890 -0.7349 C.3 1 UNL1 0.0000 112 H -3.7806 -6.9973 0.2193 H 1 UNL1 0.0000 113 H -3.5863 -6.9804 -1.5721 H 1 UNL1 0.0000 114 H -5.2213 -7.1915 -0.8431 H 1 UNL1 0.0000 115 N -0.6195 0.1138 2.6420 N.3 1 UNL1 0.0000 116 H -0.9368 0.5591 3.5138 H 1 UNL1 0.0000 117 H -0.5226 -0.9174 2.6494 H 1 UNL1 0.0000 118 C -4.8240 0.9017 4.1934 C.3 1 UNL1 0.0000 119 H -3.9538 1.5238 4.4629 H 1 UNL1 0.0000 120 H -5.7133 1.5594 4.2026 H 1 UNL1 0.0000 121 H -4.9806 0.1375 4.9728 H 1 UNL1 0.0000 122 C -6.1510 -2.6713 0.8572 C.3 1 UNL1 0.0000 123 H -6.4140 -3.2563 1.7532 H 1 UNL1 0.0000 124 H -7.0975 -2.3074 0.4143 H 1 UNL1 0.0000 125 H -5.6798 -3.3378 0.1203 H 1 UNL1 0.0000 126 C -3.5063 -4.6557 1.8833 C.3 1 UNL1 0.0000 127 H -2.8737 -5.4591 2.3052 H 1 UNL1 0.0000 128 H -3.5982 -3.8646 2.6473 H 1 UNL1 0.0000 129 H -4.5072 -5.0720 1.6956 H 1 UNL1 0.0000 130 C -3.5043 -4.2651 -3.1845 C.3 1 UNL1 0.0000 131 H -3.2898 -5.3147 -3.4576 H 1 UNL1 0.0000 132 H -4.6023 -4.1642 -3.1427 H 1 UNL1 0.0000 133 H -3.1145 -3.6149 -3.9829 H 1 UNL1 0.0000 134 C 2.3545 -5.8734 1.9239 C.3 1 UNL1 0.0000 135 H 1.6952 -6.3374 2.6817 H 1 UNL1 0.0000 136 H 2.0953 -6.3178 0.9489 H 1 UNL1 0.0000 137 H 3.3911 -6.1452 2.1808 H 1 UNL1 0.0000 138 C 3.6372 -1.2920 3.7064 C.3 1 UNL1 0.0000 139 H 3.6187 -0.2338 3.3984 H 1 UNL1 0.0000 140 H 3.2534 -1.3531 4.7424 H 1 UNL1 0.0000 141 H 4.6833 -1.6415 3.7352 H 1 UNL1 0.0000 142 C 5.7584 -2.6019 -1.4664 C.3 1 UNL1 0.0000 143 H 5.5399 -2.9142 -0.4324 H 1 UNL1 0.0000 144 H 5.3521 -3.3811 -2.1388 H 1 UNL1 0.0000 145 H 6.8495 -2.5720 -1.6200 H 1 UNL1 0.0000 146 C 5.6262 1.6270 -4.2703 C.3 1 UNL1 0.0000 147 H 6.7109 1.4618 -4.3743 H 1 UNL1 0.0000 148 H 5.1565 1.3483 -5.2329 H 1 UNL1 0.0000 149 H 5.4354 2.7012 -4.1100 H 1 UNL1 0.0000 150 C 6.4980 2.1202 2.6663 C.3 1 UNL1 0.0000 151 H 6.7937 1.1613 3.1337 H 1 UNL1 0.0000 152 H 6.9989 2.1716 1.6862 H 1 UNL1 0.0000 153 H 6.8752 2.9358 3.3048 H 1 UNL1 0.0000 154 C 1.9917 3.6212 4.4503 C.3 1 UNL1 0.0000 155 H 2.4365 4.5952 4.7148 H 1 UNL1 0.0000 156 H 0.9500 3.7812 4.1266 H 1 UNL1 0.0000 157 H 1.9774 3.0194 5.3775 H 1 UNL1 0.0000 158 C -4.8178 5.3357 -2.1267 C.3 1 UNL1 0.0000 159 H -5.6714 5.7600 -1.5672 H 1 UNL1 0.0000 160 H -4.3385 6.1767 -2.6563 H 1 UNL1 0.0000 161 H -5.2186 4.6255 -2.8678 H 1 UNL1 0.0000 162 C -1.2347 5.7155 1.4435 C.3 1 UNL1 0.0000 163 H -1.0707 6.7075 0.9915 H 1 UNL1 0.0000 164 H -1.7039 5.8746 2.4327 H 1 UNL1 0.0000 165 H -0.2559 5.2351 1.6132 H 1 UNL1 0.0000 @BOND 1 1 10 1 2 2 1 1 3 2 41 1 4 3 1 1 5 3 13 1 6 4 14 1 7 4 1 1 8 4 48 1 9 5 64 1 10 7 51 1 11 7 94 1 12 8 68 1 13 9 106 1 14 10 115 1 15 11 111 1 16 11 84 1 17 12 110 1 18 12 27 ar 19 13 17 ar 20 13 15 ar 21 14 28 ar 22 15 36 ar 23 16 15 1 24 17 33 ar 25 18 17 1 26 19 3 1 27 19 72 ar 28 20 12 ar 29 21 20 1 30 22 26 ar 31 23 22 1 32 24 27 ar 33 24 25 1 34 26 39 ar 35 26 2 1 36 27 3 1 37 28 90 ar 38 28 29 1 39 30 5 1 40 31 32 1 41 31 59 ar 42 33 134 1 43 33 30 ar 44 34 38 ar 45 35 34 1 46 36 30 ar 47 36 138 1 48 37 4 1 49 38 54 ar 50 38 154 1 51 39 40 1 52 41 55 ar 53 41 34 ar 54 42 19 ar 55 43 42 1 56 44 110 1 57 44 37 ar 58 45 58 ar 59 46 37 ar 60 46 47 1 61 48 31 ar 62 49 76 ar 63 49 14 ar 64 50 49 1 65 51 90 ar 66 52 48 ar 67 52 71 ar 68 53 52 1 69 54 9 1 70 55 89 ar 71 56 55 1 72 57 59 ar 73 57 6 1 74 58 62 ar 75 58 2 1 76 59 118 1 77 60 44 ar 78 61 60 1 79 62 63 1 80 64 65 1 81 64 66 1 82 67 64 1 83 68 85 ar 84 69 24 ar 85 70 69 1 86 71 57 ar 87 72 73 1 88 74 82 ar 89 75 74 1 90 76 51 ar 91 77 68 ar 92 77 22 ar 93 78 74 ar 94 78 45 ar 95 79 78 1 96 80 20 ar 97 80 69 ar 98 81 80 1 99 82 83 1 100 82 62 ar 101 84 93 ar 102 85 142 1 103 85 39 ar 104 86 42 ar 105 86 84 ar 106 87 46 ar 107 88 87 1 108 89 150 1 109 89 54 ar 110 90 162 1 111 91 60 ar 112 91 87 ar 113 92 91 1 114 93 72 ar 115 93 126 1 116 94 96 1 117 95 94 1 118 97 94 1 119 98 6 1 120 98 101 1 121 98 99 1 122 100 98 1 123 102 104 1 124 102 8 1 125 103 102 1 126 105 102 1 127 106 107 1 128 106 108 1 129 109 106 1 130 110 45 1 131 110 1 1 132 111 112 1 133 113 111 1 134 114 111 1 135 115 117 1 136 115 116 1 137 118 120 1 138 118 119 1 139 118 121 1 140 122 71 1 141 122 123 1 142 124 122 1 143 125 122 1 144 126 127 1 145 126 128 1 146 129 126 1 147 130 132 1 148 130 86 1 149 131 130 1 150 133 130 1 151 134 137 1 152 134 135 1 153 136 134 1 154 138 141 1 155 138 140 1 156 139 138 1 157 142 143 1 158 144 142 1 159 145 142 1 160 146 149 1 161 146 77 1 162 147 146 1 163 148 146 1 164 150 151 1 165 150 153 1 166 152 150 1 167 154 155 1 168 154 157 1 169 156 154 1 170 158 159 1 171 158 76 1 172 160 158 1 173 161 158 1 174 162 165 1 175 162 164 1 176 163 162 1 @MOLECULE Coordinates from ORCA-job ArP3BFeN2anion_TPSS_optFreq_fullLigand 235 246 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1239 0.3087 0.8368 P.3 1 UNL1 0.0000 2 P -1.2566 -1.8247 0.6143 P.3 1 UNL1 0.0000 3 P -1.2300 1.6238 0.5048 P.3 1 UNL1 0.0000 4 O 5.1735 5.5513 0.6725 O.3 1 UNL1 0.0000 5 O -0.3043 6.2809 -3.2703 O.3 1 UNL1 0.0000 6 O 6.2838 -2.7549 -2.3198 O.3 1 UNL1 0.0000 7 O -5.5897 -3.7166 -3.1854 O.3 1 UNL1 0.0000 8 O 2.6863 -6.4310 0.2372 O.3 1 UNL1 0.0000 9 O -7.2402 0.8865 0.2535 O.3 1 UNL1 0.0000 10 C 1.2793 -0.5589 3.2598 C.ar 1 UNL1 0.0000 11 C 4.4211 1.9673 0.3195 C.ar 1 UNL1 0.0000 12 H 4.9238 1.0467 0.0143 H 1 UNL1 0.0000 13 C -3.9977 -2.3850 -0.1339 C.ar 1 UNL1 0.0000 14 H -4.2681 -2.0970 0.8841 H 1 UNL1 0.0000 15 C 5.1399 3.1714 0.3080 C.ar 1 UNL1 0.0000 16 C 3.1142 4.3338 1.1168 C.ar 1 UNL1 0.0000 17 C 1.4603 -1.1251 4.5450 C.ar 1 UNL1 0.0000 18 H 0.5857 -1.4865 5.0993 H 1 UNL1 0.0000 19 C 2.4290 3.1041 1.0960 C.ar 1 UNL1 0.0000 20 H 1.3774 3.0657 1.4002 H 1 UNL1 0.0000 21 C -4.9970 -2.8646 -1.0011 C.ar 1 UNL1 0.0000 22 C 4.4697 4.3449 0.7211 C.ar 1 UNL1 0.0000 23 C 2.4590 -0.1645 2.5837 C.ar 1 UNL1 0.0000 24 C 3.0690 1.9155 0.7097 C.ar 1 UNL1 0.0000 25 C 3.4905 -0.5014 -1.4863 C.ar 1 UNL1 0.0000 26 H 2.8798 0.2742 -1.9571 H 1 UNL1 0.0000 27 C -1.9383 -1.9922 2.3074 C.ar 1 UNL1 0.0000 28 C 1.2362 -5.0232 1.6140 C.ar 1 UNL1 0.0000 29 C -4.6178 -3.2017 -2.3225 C.ar 1 UNL1 0.0000 30 C -3.0724 1.4168 0.4331 C.ar 1 UNL1 0.0000 31 C 3.7269 -0.1946 3.1920 C.ar 1 UNL1 0.0000 32 H 4.6050 0.1790 2.6506 H 1 UNL1 0.0000 33 C 1.7608 -5.3918 0.3571 C.ar 1 UNL1 0.0000 34 C 0.0983 3.0760 -1.4865 C.ar 1 UNL1 0.0000 35 H 0.7920 2.2315 -1.4082 H 1 UNL1 0.0000 36 C 3.2984 -0.7795 -0.1159 C.ar 1 UNL1 0.0000 37 C -2.6490 -2.2867 -0.5374 C.ar 1 UNL1 0.0000 38 C 4.0661 -1.7920 0.4775 C.ar 1 UNL1 0.0000 39 H 3.9130 -2.0294 1.5341 H 1 UNL1 0.0000 40 C -5.1304 1.2389 -0.8927 C.ar 1 UNL1 0.0000 41 C -0.1058 -3.2895 0.5027 C.ar 1 UNL1 0.0000 42 C -1.0366 3.0658 -0.6626 C.ar 1 UNL1 0.0000 43 C -0.3913 1.4639 3.0705 C.ar 1 UNL1 0.0000 44 C -3.7378 1.3903 -0.8054 C.ar 1 UNL1 0.0000 45 H -3.1535 1.5156 -1.7241 H 1 UNL1 0.0000 46 C 3.8657 -0.7335 4.4790 C.ar 1 UNL1 0.0000 47 H 4.8524 -0.7836 4.9555 H 1 UNL1 0.0000 48 C -2.8086 -2.9968 2.7783 C.ar 1 UNL1 0.0000 49 H -3.1746 -3.7751 2.0990 H 1 UNL1 0.0000 50 C -3.8218 1.2257 1.6062 C.ar 1 UNL1 0.0000 51 H -3.3049 1.2258 2.5720 H 1 UNL1 0.0000 52 C -1.9390 4.1425 -0.7451 C.ar 1 UNL1 0.0000 53 H -2.8470 4.1292 -0.1307 H 1 UNL1 0.0000 54 C -1.8247 -1.0248 4.5054 C.ar 1 UNL1 0.0000 55 H -1.4661 -0.2496 5.1936 H 1 UNL1 0.0000 56 C 1.4504 -4.6613 -0.8166 C.ar 1 UNL1 0.0000 57 C 6.5797 3.2479 -0.1965 C.3 1 UNL1 0.0000 58 H 7.1172 3.9706 0.4453 H 1 UNL1 0.0000 59 C 2.7270 -1.2251 5.1400 C.ar 1 UNL1 0.0000 60 H 2.8271 -1.6727 6.1367 H 1 UNL1 0.0000 61 C 2.4121 5.6126 1.5621 C.3 1 UNL1 0.0000 62 H 3.1136 6.4458 1.3801 H 1 UNL1 0.0000 63 C -0.5608 5.1974 -2.4282 C.ar 1 UNL1 0.0000 64 C 0.3476 4.1165 -2.3973 C.ar 1 UNL1 0.0000 65 C 0.2822 -3.9899 1.6573 C.ar 1 UNL1 0.0000 66 H -0.1477 -3.7053 2.6225 H 1 UNL1 0.0000 67 C -1.3730 -1.0180 3.1615 C.ar 1 UNL1 0.0000 68 C 4.4632 -1.1704 -2.2427 C.ar 1 UNL1 0.0000 69 C -6.4509 -3.0644 -0.5650 C.3 1 UNL1 0.0000 70 H -6.7182 -4.1003 -0.8538 H 1 UNL1 0.0000 71 C -3.3126 -2.9730 -2.8041 C.ar 1 UNL1 0.0000 72 C 0.5388 -3.6031 -0.7115 C.ar 1 UNL1 0.0000 73 H 0.3422 -2.9920 -1.5927 H 1 UNL1 0.0000 74 C 2.1023 -5.0250 -2.1491 C.3 1 UNL1 0.0000 75 H 3.1325 -5.3522 -1.9179 H 1 UNL1 0.0000 76 C -5.2165 1.0570 1.5704 C.ar 1 UNL1 0.0000 77 C 7.3322 1.9068 -0.1218 C.3 1 UNL1 0.0000 78 H 8.3918 2.0518 -0.3987 H 1 UNL1 0.0000 79 H 6.9093 1.1596 -0.8162 H 1 UNL1 0.0000 80 H 7.2960 1.4774 0.8954 H 1 UNL1 0.0000 81 C 5.2600 -2.1451 -1.5915 C.ar 1 UNL1 0.0000 82 C -1.4085 3.6628 2.5814 C.ar 1 UNL1 0.0000 83 H -1.8993 4.3397 1.8745 H 1 UNL1 0.0000 84 C 5.0791 -2.4659 -0.2313 C.ar 1 UNL1 0.0000 85 C -1.0176 2.3710 2.1808 C.ar 1 UNL1 0.0000 86 C -1.1509 4.0961 3.8894 C.ar 1 UNL1 0.0000 87 H -1.4361 5.1077 4.2006 H 1 UNL1 0.0000 88 C 1.6995 -5.6815 2.9117 C.3 1 UNL1 0.0000 89 H 2.5438 -6.3468 2.6586 H 1 UNL1 0.0000 90 C -2.7125 -1.9991 4.9828 C.ar 1 UNL1 0.0000 91 H -3.0362 -1.9782 6.0312 H 1 UNL1 0.0000 92 C -0.1123 1.9476 4.3724 C.ar 1 UNL1 0.0000 93 H 0.4177 1.2971 5.0795 H 1 UNL1 0.0000 94 C -1.7028 5.2364 -1.5932 C.ar 1 UNL1 0.0000 95 C -0.4863 3.2364 4.7802 C.ar 1 UNL1 0.0000 96 H -0.2511 3.5786 5.7958 H 1 UNL1 0.0000 97 C -2.3478 -2.5156 -1.8920 C.ar 1 UNL1 0.0000 98 H -1.3384 -2.3232 -2.2585 H 1 UNL1 0.0000 99 C 5.7895 5.9226 1.9051 C.3 1 UNL1 0.0000 100 H 6.3559 6.8485 1.7110 H 1 UNL1 0.0000 101 H 6.4845 5.1367 2.2642 H 1 UNL1 0.0000 102 H 5.0385 6.1130 2.6965 H 1 UNL1 0.0000 103 C -3.1923 -3.0046 4.1251 C.ar 1 UNL1 0.0000 104 H -3.8749 -3.7765 4.5007 H 1 UNL1 0.0000 105 C -5.8568 1.0827 0.3118 C.ar 1 UNL1 0.0000 106 C 1.1419 5.8920 0.7359 C.3 1 UNL1 0.0000 107 H 1.3711 5.9750 -0.3396 H 1 UNL1 0.0000 108 H 0.6769 6.8400 1.0643 H 1 UNL1 0.0000 109 H 0.3917 5.0916 0.8572 H 1 UNL1 0.0000 110 C 2.0944 5.5557 3.0713 C.3 1 UNL1 0.0000 111 H 3.0098 5.3999 3.6697 H 1 UNL1 0.0000 112 H 1.4016 4.7274 3.2952 H 1 UNL1 0.0000 113 H 1.6184 6.4962 3.4078 H 1 UNL1 0.0000 114 C -5.5860 -5.1401 -3.2748 C.3 1 UNL1 0.0000 115 H -6.4291 -5.4204 -3.9278 H 1 UNL1 0.0000 116 H -5.7206 -5.6095 -2.2798 H 1 UNL1 0.0000 117 H -4.6422 -5.5198 -3.7150 H 1 UNL1 0.0000 118 C -6.0078 0.9080 2.8664 C.3 1 UNL1 0.0000 119 H -7.0524 0.6823 2.5883 H 1 UNL1 0.0000 120 C 6.0229 -3.4167 0.5011 C.3 1 UNL1 0.0000 121 H 6.7820 -3.7484 -0.2287 H 1 UNL1 0.0000 122 C -6.6607 -2.9337 0.9513 C.3 1 UNL1 0.0000 123 H -7.7025 -3.1942 1.2110 H 1 UNL1 0.0000 124 H -6.4899 -1.8956 1.2830 H 1 UNL1 0.0000 125 H -5.9879 -3.5936 1.5265 H 1 UNL1 0.0000 126 C 2.2245 -4.6334 3.9141 C.3 1 UNL1 0.0000 127 H 3.0038 -3.9968 3.4632 H 1 UNL1 0.0000 128 H 2.6530 -5.1292 4.8048 H 1 UNL1 0.0000 129 H 1.4205 -3.9611 4.2558 H 1 UNL1 0.0000 130 C 4.7306 -0.8370 -3.7082 C.3 1 UNL1 0.0000 131 H 4.9308 -1.7940 -4.2272 H 1 UNL1 0.0000 132 C -2.6298 6.4489 -1.5754 C.3 1 UNL1 0.0000 133 H -2.2223 7.1789 -2.2958 H 1 UNL1 0.0000 134 C -5.8301 1.2940 -2.2482 C.3 1 UNL1 0.0000 135 H -6.8790 0.9890 -2.0891 H 1 UNL1 0.0000 136 C 0.5768 -6.5285 3.5490 C.3 1 UNL1 0.0000 137 H 0.2031 -7.2992 2.8511 H 1 UNL1 0.0000 138 H -0.2794 -5.8877 3.8265 H 1 UNL1 0.0000 139 H 0.9342 -7.0342 4.4655 H 1 UNL1 0.0000 140 C 6.6035 3.8171 -1.6334 C.3 1 UNL1 0.0000 141 H 7.6424 3.9305 -1.9956 H 1 UNL1 0.0000 142 H 6.1095 4.8017 -1.6644 H 1 UNL1 0.0000 143 H 6.0692 3.1396 -2.3222 H 1 UNL1 0.0000 144 C 2.1841 -3.8381 -3.1230 C.3 1 UNL1 0.0000 145 H 2.7643 -4.1215 -4.0201 H 1 UNL1 0.0000 146 H 2.6661 -2.9657 -2.6556 H 1 UNL1 0.0000 147 H 1.1868 -3.5207 -3.4742 H 1 UNL1 0.0000 148 C -2.9465 -3.2015 -4.2679 C.3 1 UNL1 0.0000 149 H -3.8686 -3.5145 -4.7888 H 1 UNL1 0.0000 150 C 1.3764 -6.2166 -2.8141 C.3 1 UNL1 0.0000 151 H 1.8674 -6.4923 -3.7662 H 1 UNL1 0.0000 152 H 0.3265 -5.9542 -3.0328 H 1 UNL1 0.0000 153 H 1.3748 -7.1050 -2.1616 H 1 UNL1 0.0000 154 C -5.9894 2.2286 3.6692 C.3 1 UNL1 0.0000 155 H -6.6036 2.1422 4.5847 H 1 UNL1 0.0000 156 H -6.3790 3.0715 3.0702 H 1 UNL1 0.0000 157 H -4.9584 2.4858 3.9720 H 1 UNL1 0.0000 158 C -5.4811 -0.2540 3.7284 C.3 1 UNL1 0.0000 159 H -5.4895 -1.2062 3.1734 H 1 UNL1 0.0000 160 H -6.0987 -0.3771 4.6370 H 1 UNL1 0.0000 161 H -4.4410 -0.0791 4.0492 H 1 UNL1 0.0000 162 C -7.4204 -2.1231 -1.3151 C.3 1 UNL1 0.0000 163 H -7.2788 -2.2003 -2.4048 H 1 UNL1 0.0000 164 H -7.2707 -1.0783 -0.9986 H 1 UNL1 0.0000 165 H -8.4668 -2.3955 -1.0782 H 1 UNL1 0.0000 166 C -0.9138 6.1839 -4.5567 C.3 1 UNL1 0.0000 167 H -0.6543 7.1071 -5.1017 H 1 UNL1 0.0000 168 H -2.0171 6.1024 -4.4793 H 1 UNL1 0.0000 169 H -0.5354 5.3092 -5.1212 H 1 UNL1 0.0000 170 C 6.7714 -2.6635 1.6239 C.3 1 UNL1 0.0000 171 H 7.5182 -3.3235 2.1042 H 1 UNL1 0.0000 172 H 6.0726 -2.3173 2.4063 H 1 UNL1 0.0000 173 H 7.2959 -1.7780 1.2234 H 1 UNL1 0.0000 174 C 6.0078 0.0249 -3.8317 C.3 1 UNL1 0.0000 175 H 6.8687 -0.4865 -3.3701 H 1 UNL1 0.0000 176 H 5.8641 0.9942 -3.3224 H 1 UNL1 0.0000 177 H 6.2451 0.2268 -4.8927 H 1 UNL1 0.0000 178 C 5.9557 -4.0508 -2.8246 C.3 1 UNL1 0.0000 179 H 6.8566 -4.4292 -3.3351 H 1 UNL1 0.0000 180 H 5.1171 -4.0016 -3.5461 H 1 UNL1 0.0000 181 H 5.6757 -4.7466 -2.0103 H 1 UNL1 0.0000 182 C -4.0655 6.0871 -2.0062 C.3 1 UNL1 0.0000 183 H -4.7083 6.9866 -2.0238 H 1 UNL1 0.0000 184 H -4.5203 5.3591 -1.3100 H 1 UNL1 0.0000 185 H -4.0782 5.6323 -3.0120 H 1 UNL1 0.0000 186 C 5.2949 -4.6566 1.0530 C.3 1 UNL1 0.0000 187 H 4.7997 -5.2365 0.2576 H 1 UNL1 0.0000 188 H 4.5100 -4.3675 1.7728 H 1 UNL1 0.0000 189 H 6.0054 -5.3236 1.5772 H 1 UNL1 0.0000 190 C -2.6209 7.1231 -0.1861 C.3 1 UNL1 0.0000 191 H -1.5945 7.3977 0.1093 H 1 UNL1 0.0000 192 H -3.0223 6.4436 0.5883 H 1 UNL1 0.0000 193 H -3.2428 8.0374 -0.1893 H 1 UNL1 0.0000 194 C 2.1797 -7.7534 0.4021 C.3 1 UNL1 0.0000 195 H 2.9571 -8.4378 0.0233 H 1 UNL1 0.0000 196 H 1.2469 -7.9040 -0.1748 H 1 UNL1 0.0000 197 H 1.9774 -7.9938 1.4638 H 1 UNL1 0.0000 198 C -8.0289 2.0716 0.3202 C.3 1 UNL1 0.0000 199 H -9.0831 1.7530 0.2625 H 1 UNL1 0.0000 200 H -7.8086 2.7567 -0.5220 H 1 UNL1 0.0000 201 H -7.8643 2.6168 1.2707 H 1 UNL1 0.0000 202 C 3.5420 -0.1582 -4.4068 C.3 1 UNL1 0.0000 203 H 2.6039 -0.7206 -4.2661 H 1 UNL1 0.0000 204 H 3.7408 -0.0641 -5.4895 H 1 UNL1 0.0000 205 H 3.3777 0.8602 -4.0156 H 1 UNL1 0.0000 206 C -1.8966 -4.3209 -4.4173 C.3 1 UNL1 0.0000 207 H -2.2374 -5.2613 -3.9491 H 1 UNL1 0.0000 208 H -0.9491 -4.0334 -3.9304 H 1 UNL1 0.0000 209 H -1.6804 -4.5214 -5.4826 H 1 UNL1 0.0000 210 C -5.8222 2.7340 -2.8070 C.3 1 UNL1 0.0000 211 H -6.2869 3.4469 -2.1032 H 1 UNL1 0.0000 212 H -6.3705 2.7868 -3.7659 H 1 UNL1 0.0000 213 H -4.7866 3.0740 -2.9845 H 1 UNL1 0.0000 214 C -5.2022 0.3200 -3.2616 C.3 1 UNL1 0.0000 215 H -5.7818 0.3087 -4.2025 H 1 UNL1 0.0000 216 H -5.1677 -0.7049 -2.8612 H 1 UNL1 0.0000 217 H -4.1675 0.6167 -3.5080 H 1 UNL1 0.0000 218 C -2.4551 -1.8961 -4.9312 C.3 1 UNL1 0.0000 219 H -2.2058 -2.0755 -5.9935 H 1 UNL1 0.0000 220 H -1.5541 -1.5012 -4.4290 H 1 UNL1 0.0000 221 H -3.2346 -1.1175 -4.8851 H 1 UNL1 0.0000 222 C 1.2881 2.9702 -4.4253 C.3 1 UNL1 0.0000 223 H 0.3736 3.1912 -5.0046 H 1 UNL1 0.0000 224 H 1.1521 1.9754 -3.9667 H 1 UNL1 0.0000 225 H 2.1378 2.9140 -5.1312 H 1 UNL1 0.0000 226 C 2.8649 3.7844 -2.6015 C.3 1 UNL1 0.0000 227 H 2.8617 2.8103 -2.0836 H 1 UNL1 0.0000 228 H 3.0613 4.5565 -1.8392 H 1 UNL1 0.0000 229 H 3.7097 3.7806 -3.3143 H 1 UNL1 0.0000 230 C 1.5402 4.0458 -3.3446 C.3 1 UNL1 0.0000 231 H 1.6213 5.0297 -3.8398 H 1 UNL1 0.0000 232 B -0.1423 -0.0899 2.5986 B 1 UNL1 0.0000 233 N 0.1662 -0.2059 -1.5176 N.3 1 UNL1 0.0000 234 N 0.2253 -0.2926 -2.6636 N.3 1 UNL1 0.0000 235 FE 0.0416 -0.1248 0.2620 Fe 1 UNL1 0.0000 @BOND 1 1 23 1 2 2 27 1 3 3 85 1 4 4 22 1 5 4 99 1 6 5 63 1 7 6 81 1 8 7 29 1 9 8 33 1 10 8 194 1 11 9 105 1 12 9 198 1 13 10 17 ar 14 11 24 ar 15 12 11 1 16 13 14 1 17 15 11 ar 18 15 22 ar 19 16 61 1 20 17 18 1 21 17 59 ar 22 19 16 ar 23 19 20 1 24 21 69 1 25 21 13 ar 26 22 16 ar 27 23 31 ar 28 23 10 ar 29 24 1 1 30 24 19 ar 31 25 36 ar 32 26 25 1 33 27 48 ar 34 27 67 ar 35 28 65 ar 36 28 88 1 37 29 21 ar 38 30 3 1 39 30 50 ar 40 31 46 ar 41 32 31 1 42 33 28 ar 43 34 35 1 44 34 42 ar 45 36 38 ar 46 36 1 1 47 37 13 ar 48 37 2 1 49 38 39 1 50 40 44 ar 51 40 105 ar 52 41 2 1 53 41 65 ar 54 42 3 1 55 43 92 ar 56 44 30 ar 57 45 44 1 58 46 47 1 59 46 59 ar 60 48 103 ar 61 49 48 1 62 50 51 1 63 52 42 ar 64 52 53 1 65 54 90 ar 66 54 55 1 67 56 72 ar 68 56 33 ar 69 57 77 1 70 57 15 1 71 57 58 1 72 59 60 1 73 61 110 1 74 62 61 1 75 63 64 ar 76 63 94 ar 77 64 34 ar 78 65 66 1 79 67 54 ar 80 68 81 ar 81 68 25 ar 82 69 122 1 83 70 69 1 84 71 29 ar 85 71 97 ar 86 72 41 ar 87 73 72 1 88 74 75 1 89 74 56 1 90 76 50 ar 91 76 118 1 92 77 80 1 93 78 77 1 94 79 77 1 95 81 84 ar 96 82 86 ar 97 83 82 1 98 84 38 ar 99 84 120 1 100 85 82 ar 101 85 43 ar 102 86 87 1 103 86 95 ar 104 88 136 1 105 88 126 1 106 89 88 1 107 90 91 1 108 92 95 ar 109 92 93 1 110 94 132 1 111 94 52 ar 112 95 96 1 113 97 37 ar 114 98 97 1 115 99 101 1 116 99 102 1 117 100 99 1 118 103 104 1 119 103 90 ar 120 105 76 ar 121 106 109 1 122 106 108 1 123 106 61 1 124 107 106 1 125 110 112 1 126 110 113 1 127 110 111 1 128 114 7 1 129 114 116 1 130 115 114 1 131 117 114 1 132 118 154 1 133 118 158 1 134 119 118 1 135 120 186 1 136 120 170 1 137 121 120 1 138 122 123 1 139 122 124 1 140 122 125 1 141 126 129 1 142 126 128 1 143 127 126 1 144 130 68 1 145 131 130 1 146 132 190 1 147 133 132 1 148 134 135 1 149 134 40 1 150 136 138 1 151 136 139 1 152 137 136 1 153 140 57 1 154 141 140 1 155 142 140 1 156 143 140 1 157 144 146 1 158 144 74 1 159 145 144 1 160 147 144 1 161 148 71 1 162 149 148 1 163 150 153 1 164 150 74 1 165 151 150 1 166 152 150 1 167 154 157 1 168 154 155 1 169 156 154 1 170 158 161 1 171 158 160 1 172 159 158 1 173 162 165 1 174 162 164 1 175 162 69 1 176 163 162 1 177 166 168 1 178 166 5 1 179 167 166 1 180 169 166 1 181 170 171 1 182 170 172 1 183 173 170 1 184 174 130 1 185 174 175 1 186 174 176 1 187 177 174 1 188 178 6 1 189 178 181 1 190 179 178 1 191 180 178 1 192 182 132 1 193 182 184 1 194 183 182 1 195 185 182 1 196 186 189 1 197 186 188 1 198 187 186 1 199 190 191 1 200 190 192 1 201 193 190 1 202 194 197 1 203 195 194 1 204 196 194 1 205 198 201 1 206 199 198 1 207 200 198 1 208 202 203 1 209 202 205 1 210 202 130 1 211 204 202 1 212 206 148 1 213 206 207 1 214 206 208 1 215 209 206 1 216 210 134 1 217 210 211 1 218 212 210 1 219 213 210 1 220 214 216 1 221 214 134 1 222 215 214 1 223 217 214 1 224 218 221 1 225 218 220 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-2.5134 1.0391 H 1 UNL1 0.0000 15 C 4.8540 3.5820 0.2249 C.ar 1 UNL1 0.0000 16 C 2.7184 4.4537 1.1002 C.ar 1 UNL1 0.0000 17 C 1.5412 -1.1655 4.6371 C.ar 1 UNL1 0.0000 18 H 0.6478 -1.5064 5.1746 H 1 UNL1 0.0000 19 C 2.2729 3.1301 1.2386 C.ar 1 UNL1 0.0000 20 H 1.2590 2.9511 1.6082 H 1 UNL1 0.0000 21 C -4.8310 -2.6443 -0.9519 C.ar 1 UNL1 0.0000 22 C 4.0228 4.6583 0.6040 C.ar 1 UNL1 0.0000 23 C 2.5905 -0.1722 2.7147 C.ar 1 UNL1 0.0000 24 C 3.0647 2.0328 0.8582 C.ar 1 UNL1 0.0000 25 C 3.5035 -0.4247 -1.4122 C.ar 1 UNL1 0.0000 26 H 3.0406 0.4834 -1.8129 H 1 UNL1 0.0000 27 C -1.7179 -2.0690 2.4104 C.ar 1 UNL1 0.0000 28 C 1.9297 -4.6411 1.5764 C.ar 1 UNL1 0.0000 29 C -4.5273 -2.5466 -2.3234 C.ar 1 UNL1 0.0000 30 C -2.9779 1.1769 0.3552 C.ar 1 UNL1 0.0000 31 C 3.8549 -0.2916 3.3166 C.ar 1 UNL1 0.0000 32 H 4.7514 0.0504 2.7848 H 1 UNL1 0.0000 33 C 1.9528 -5.4849 0.4452 C.ar 1 UNL1 0.0000 34 C 0.3239 3.0944 -1.2053 C.ar 1 UNL1 0.0000 35 H 1.0584 2.3001 -1.0373 H 1 UNL1 0.0000 36 C 3.4036 -0.7076 -0.0325 C.ar 1 UNL1 0.0000 37 C -2.4581 -2.2709 -0.4393 C.ar 1 UNL1 0.0000 38 C 4.0103 -1.8782 0.4577 C.ar 1 UNL1 0.0000 39 H 3.9564 -2.1110 1.5257 H 1 UNL1 0.0000 40 C -4.9414 0.8280 -1.0728 C.ar 1 UNL1 0.0000 41 C 0.0318 -3.4454 0.5715 C.ar 1 UNL1 0.0000 42 C -0.9450 2.9539 -0.6237 C.ar 1 UNL1 0.0000 43 C -0.3001 1.4712 3.0907 C.ar 1 UNL1 0.0000 44 C -3.5798 1.1257 -0.9187 C.ar 1 UNL1 0.0000 45 H -2.9766 1.3340 -1.8101 H 1 UNL1 0.0000 46 C 3.9650 -0.8909 4.5808 C.ar 1 UNL1 0.0000 47 H 4.9480 -1.0177 5.0506 H 1 UNL1 0.0000 48 C -2.5818 -3.0661 2.9048 C.ar 1 UNL1 0.0000 49 H -2.8544 -3.9238 2.2784 H 1 UNL1 0.0000 50 C -3.7454 0.8348 1.4822 C.ar 1 UNL1 0.0000 51 H -3.2716 0.8116 2.4701 H 1 UNL1 0.0000 52 C -1.9011 3.9676 -0.8374 C.ar 1 UNL1 0.0000 53 H -2.9060 3.8680 -0.4097 H 1 UNL1 0.0000 54 C -1.8150 -0.9073 4.5166 C.ar 1 UNL1 0.0000 55 H -1.5207 -0.0687 5.1609 H 1 UNL1 0.0000 56 C 1.0403 -5.3314 -0.6185 C.ar 1 UNL1 0.0000 57 C 2.8028 -1.3481 5.2258 C.ar 1 UNL1 0.0000 58 H 2.8818 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