1 166 CLN025 XTAL STRUCTURE (JACS, 130, 15327 '08) 2 1 N 25.824000 21.671000 10.238000 234 2 5 6 7 3 2 CA 24.935000 20.652000 10.774000 8 1 3 8 9 4 3 C 23.729000 20.558000 9.852000 9 2 4 24 5 4 O 23.390000 21.602000 9.289000 11 3 6 5 H 26.636576 21.755731 10.831836 235 1 7 6 H 25.339482 22.556498 10.202854 235 1 8 7 H 26.114078 21.409298 9.306621 235 1 9 8 H 25.456913 19.683943 10.795748 12 2 10 9 C 24.425000 21.029000 12.167000 73 2 10 17 18 11 10 C 25.525000 21.526000 13.070000 75 9 11 12 12 11 C 25.829000 22.870000 13.275000 76 10 13 19 13 12 C 26.291000 20.564000 13.736000 76 10 14 20 14 13 C 26.870000 23.242000 14.135000 78 11 15 21 15 14 C 27.325000 20.871000 14.577000 78 12 15 22 16 15 C 27.577000 22.231000 14.752000 80 13 14 16 17 16 OH 28.648000 22.620000 15.582000 81 15 23 18 17 H 23.951316 20.138572 12.606045 74 9 19 18 H 23.656712 21.806978 12.046650 74 9 20 19 H 25.253994 23.642792 12.764843 77 11 21 20 H 26.081085 19.504263 13.591107 77 12 22 21 H 27.099701 24.296416 14.288445 79 13 23 22 H 27.884291 20.073826 15.066701 79 14 24 23 HO 29.069512 21.816083 15.923973 82 16 25 24 N 23.068000 19.430000 9.704000 7 3 25 28 26 25 CA 21.801000 19.381000 9.017000 8 24 26 29 30 27 26 C 20.667000 19.519000 10.021000 9 25 27 45 28 27 O 20.667000 18.957000 11.087000 11 26 29 28 HN 23.401969 18.601333 10.175037 10 24 30 29 H 21.747108 20.202137 8.287048 12 25 31 30 C 21.648000 18.114000 8.208000 73 25 31 38 39 32 31 C 22.553000 17.960000 7.031000 75 30 32 33 33 32 C 22.271000 18.556000 5.816000 76 31 34 40 34 33 C 23.698000 17.188000 7.095000 76 31 35 41 35 34 C 23.080000 18.377000 4.709000 78 32 36 42 36 35 C 24.520000 17.039000 5.991000 78 33 36 43 37 36 C 24.229000 17.647000 4.778000 80 34 35 37 38 37 OH 24.977000 17.478000 3.665000 81 36 44 39 38 H 20.598224 18.042316 7.887327 74 30 40 39 H 21.770039 17.260153 8.890680 74 30 41 40 H 21.368683 19.156359 5.699846 77 32 42 41 H 23.957882 16.674239 8.020533 77 33 43 42 H 22.828222 18.861921 3.765835 79 34 44 43 H 25.418971 16.426425 6.059572 79 35 45 44 HO 25.709641 16.881192 3.883991 82 37 46 45 N 19.665000 20.306000 9.626000 7 26 46 49 47 46 CA 18.477000 20.539000 10.432000 8 45 47 50 51 48 47 C 17.534000 19.329000 10.398000 9 46 48 57 49 48 O 17.294000 18.804000 9.311000 11 47 50 49 HN 19.734458 20.760528 8.726734 10 45 51 50 H 18.772929 20.744811 11.471263 12 46 52 51 C 17.779000 21.778000 9.904000 140 46 52 55 56 53 52 C 16.612000 22.194000 10.723000 142 51 53 54 54 53 O 15.530000 21.611000 10.650000 143 52 55 54 O 16.854000 23.197000 11.512000 143 52 56 55 H 17.459905 21.572217 8.871609 141 51 57 56 H 18.518714 22.591096 9.862788 141 51 58 57 N 17.026000 18.889000 11.526000 53 47 58 64 59 58 CA 16.223000 17.660000 11.537000 54 57 59 61 62 60 59 C 14.852000 17.788000 10.907000 55 58 60 71 61 60 O 14.260000 16.756000 10.578000 56 59 62 61 H 16.781104 16.852279 11.040908 57 58 63 62 C 16.101000 17.319000 13.047000 58 58 63 65 66 64 63 C 16.246000 18.639000 13.686000 60 62 64 67 68 65 64 C 17.243000 19.407000 12.889000 62 57 63 69 70 66 65 H 16.899593 16.632918 13.365654 59 62 67 66 H 15.122556 16.871540 13.275966 59 62 68 67 H 16.565214 18.540678 14.734063 61 63 69 68 H 15.281948 19.166716 13.732032 61 63 70 69 H 18.268089 19.204712 13.232908 63 64 71 70 H 17.045398 20.487908 12.939899 63 64 72 71 N 14.331000 19.012000 10.801000 7 59 72 75 73 72 CA 13.040000 19.289000 10.212000 8 71 73 76 77 74 73 C 13.132000 19.592000 8.736000 9 72 74 86 75 74 O 12.258000 19.150000 7.953000 11 73 76 75 HN 14.870027 19.790331 11.152781 10 71 77 76 H 12.372454 18.428994 10.369388 12 72 78 77 C 12.286000 20.421000 10.964000 156 72 78 82 83 79 78 C 11.645000 19.982000 12.241000 158 77 79 84 85 80 79 C 10.495000 19.012000 12.167000 160 78 80 81 81 80 O 9.752000 19.067000 11.167000 161 79 82 81 O 10.278000 18.221000 13.127000 161 79 83 82 H 11.525734 20.831176 10.283007 157 77 84 83 H 13.003130 21.231229 11.162125 157 77 85 84 H 11.343439 20.865306 12.823092 159 78 86 85 H 12.414266 19.588255 12.921584 159 78 87 86 N 14.137000 20.351000 8.314000 7 73 87 90 88 87 CA 14.200000 20.806000 6.941000 33 86 88 91 92 89 88 C 15.255000 20.072000 6.135000 9 87 89 100 90 89 O 15.240000 20.133000 4.900000 11 88 91 90 HN 14.949949 20.459208 8.903495 10 86 92 91 H 13.217003 20.674553 6.465143 12 87 93 92 C 14.511000 22.290000 6.824000 38 87 93 94 95 94 93 OH 15.802000 22.534000 7.368000 42 92 96 95 94 C 13.536000 23.152000 7.626000 40 92 97 98 99 96 95 H 14.539692 22.528935 5.750647 39 92 97 96 HO 15.965155 23.455701 7.281702 43 93 98 97 H 13.771335 24.222528 7.533328 41 94 99 98 H 13.562573 22.903506 8.697235 41 94 100 99 H 12.499281 23.014979 7.284768 41 94 101 100 N 16.216000 19.385000 6.751000 1 88 101 104 102 101 CA 17.256000 18.676000 6.039000 2 100 102 105 106 103 102 C 18.259000 19.556000 5.361000 3 101 103 107 104 103 O 19.015000 19.091000 4.506000 5 102 105 104 HN 16.218276 19.358161 7.760641 4 100 106 105 H 17.773494 17.993261 6.728977 6 101 107 106 H 16.800235 18.001186 5.299470 6 101 108 107 N 18.362000 20.804000 5.695000 7 102 108 111 109 108 CA 19.242000 21.760000 5.125000 33 107 109 112 113 110 109 C 20.419000 22.026000 6.074000 9 108 110 121 111 110 O 20.317000 21.872000 7.313000 11 109 112 111 HN 17.755505 21.128349 6.434636 10 107 113 112 H 19.622763 21.381944 4.164743 12 108 114 113 C 18.553000 23.073000 4.762000 38 108 114 115 116 115 114 OH 17.905000 23.602000 5.922000 42 113 117 116 115 C 17.498000 22.871000 3.686000 40 113 118 119 120 117 116 H 19.341826 23.776843 4.458095 39 113 118 117 HO 17.493551 24.406273 5.662280 43 114 119 118 H 17.000906 23.816567 3.423700 41 115 120 119 H 16.715356 22.170475 4.012701 41 115 121 120 H 17.934783 22.464558 2.761865 41 115 122 121 N 21.517000 22.418000 5.517000 7 109 122 125 123 122 CA 22.762000 22.680000 6.241000 8 121 123 126 127 124 123 C 22.687000 24.060000 6.869000 9 122 124 145 125 124 O 22.321000 25.031000 6.185000 11 123 126 125 HN 21.516223 22.552526 4.515999 10 121 127 126 H 22.894214 21.924462 7.029468 12 122 128 127 C 23.924000 22.604000 5.307000 92 122 128 137 138 129 128 C 25.267000 22.745000 5.969000 94 127 129 130 130 129 C 26.024000 23.847000 6.060000 95 128 131 139 131 130 C 25.975000 21.701000 6.641000 97 128 132 133 132 131 N 27.180000 23.571000 6.750000 98 129 132 140 133 132 C 27.178000 22.245000 7.100000 100 130 131 134 134 133 C 25.747000 20.347000 6.894000 101 130 135 141 135 134 C 28.125000 21.492000 7.781000 103 132 136 142 136 135 C 26.676000 19.593000 7.572000 105 133 136 143 137 136 C 27.865000 20.176000 8.026000 107 134 135 144 138 137 H 23.796492 23.386367 4.544345 93 127 139 138 H 23.866569 21.643851 4.773318 93 127 140 139 H 25.775677 24.829760 5.659228 96 129 141 140 HN 27.921753 24.223761 6.959298 99 131 142 141 H 24.823142 19.887184 6.543064 102 133 143 142 H 29.052716 21.939768 8.137295 104 134 144 143 H 26.474325 18.540509 7.771224 106 135 145 144 H 28.597369 19.573012 8.562788 108 136 146 145 N 23.053000 24.188000 8.139000 7 123 146 149 147 146 CA 23.135000 25.467000 8.794000 8 145 147 150 151 148 147 C 24.386000 25.590000 9.646000 238 146 148 166 149 148 O 25.084000 24.587000 9.884000 239 147 150 149 HN 23.282402 23.356840 8.664973 10 145 151 150 H 23.124499 26.267315 8.039423 12 146 152 151 C 21.862000 25.753000 9.636000 73 146 152 159 160 153 152 C 21.754000 24.860000 10.821000 75 151 153 154 154 153 C 21.203000 23.586000 10.716000 76 152 155 161 155 154 C 22.199000 25.208000 12.100000 76 152 156 162 156 155 C 21.118000 22.747000 11.804000 78 153 157 163 157 156 C 22.104000 24.385000 13.182000 78 154 157 164 158 157 C 21.563000 23.125000 13.050000 80 155 156 158 159 158 OH 21.499000 22.315000 14.128000 81 157 165 160 159 H 20.987282 25.618636 8.982689 74 151 161 160 H 21.899305 26.803855 9.958975 74 151 162 161 H 20.841106 23.226421 9.752758 77 153 163 162 H 22.655932 26.182605 12.271637 77 154 164 163 H 20.681807 21.754174 11.693855 79 155 165 164 H 22.470588 24.717188 14.153269 79 156 166 165 HO 21.875998 22.791750 14.883964 82 158 167 166 O 24.585000 26.750000 10.070000 239 147 168