HEADER UNKNOWN TITLE Methanol lowest minimum 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 0.198 -0.690 11.312 1.00 0.00 H HETATM 2 H00 NON A 1 0.113 -3.507 10.843 1.00 0.00 H HETATM 3 H00 NON A 1 -1.117 0.546 11.408 1.00 0.00 H HETATM 4 H00 NON A 1 -1.531 -1.189 11.249 1.00 0.00 H HETATM 5 C00 NON A 1 2.036 0.610 8.685 1.00 0.00 C HETATM 6 C00 NON A 1 2.054 -4.273 8.670 1.00 0.00 C HETATM 7 C00 NON A 1 -2.290 0.583 8.642 1.00 0.00 C HETATM 8 C00 NON A 1 -2.322 -4.314 8.540 1.00 0.00 C HETATM 9 C00 NON A 1 0.137 -1.834 8.595 1.00 0.00 C HETATM 10 C00 NON A 1 0.135 3.075 8.676 1.00 0.00 C HETATM 11 C00 NON A 1 -4.165 -1.853 8.688 1.00 0.00 C HETATM 12 C00 NON A 1 -4.154 3.032 8.680 1.00 0.00 C HETATM 13 C00 NON A 1 -0.285 1.873 5.558 1.00 0.00 C HETATM 14 C00 NON A 1 -0.277 -3.025 5.563 1.00 0.00 C HETATM 15 C00 NON A 1 4.078 1.864 5.541 1.00 0.00 C HETATM 16 C00 NON A 1 4.078 -3.027 5.539 1.00 0.00 C HETATM 17 C00 NON A 1 -1.894 -0.595 5.564 1.00 0.00 C HETATM 18 C00 NON A 1 -1.891 4.298 5.560 1.00 0.00 C HETATM 19 C00 NON A 1 2.461 -0.585 5.546 1.00 0.00 C HETATM 20 C00 NON A 1 2.465 4.304 5.541 1.00 0.00 C HETATM 21 C00 NON A 1 1.894 0.584 2.265 1.00 0.00 C HETATM 22 C00 NON A 1 1.894 -4.311 2.265 1.00 0.00 C HETATM 23 C00 NON A 1 -2.462 0.584 2.265 1.00 0.00 C HETATM 24 C00 NON A 1 -2.462 -4.311 2.265 1.00 0.00 C HETATM 25 C00 NON A 1 0.284 -1.864 2.265 1.00 0.00 C HETATM 26 C00 NON A 1 0.284 3.031 2.265 1.00 0.00 C HETATM 27 C00 NON A 1 -4.072 -1.864 2.265 1.00 0.00 C HETATM 28 C00 NON A 1 -4.072 3.031 2.265 1.00 0.00 C HETATM 29 C00 NON A 1 -0.284 1.864 -1.056 1.00 0.00 C HETATM 30 C00 NON A 1 -0.284 -3.031 -1.056 1.00 0.00 C HETATM 31 C00 NON A 1 4.072 1.864 -1.056 1.00 0.00 C HETATM 32 C00 NON A 1 4.072 -3.031 -1.056 1.00 0.00 C HETATM 33 C00 NON A 1 -1.894 -0.584 -1.056 1.00 0.00 C HETATM 34 C00 NON A 1 -1.894 4.311 -1.056 1.00 0.00 C HETATM 35 C00 NON A 1 2.462 -0.584 -1.056 1.00 0.00 C HETATM 36 C00 NON A 1 2.462 4.311 -1.056 1.00 0.00 C HETATM 37 C00 NON A 1 1.892 0.587 -4.350 1.00 0.00 C HETATM 38 C00 NON A 1 1.892 -4.308 -4.350 1.00 0.00 C HETATM 39 C00 NON A 1 -2.464 0.587 -4.350 1.00 0.00 C HETATM 40 C00 NON A 1 -2.464 -4.308 -4.350 1.00 0.00 C HETATM 41 C00 NON A 1 0.287 -1.871 -4.349 1.00 0.00 C HETATM 42 C00 NON A 1 0.287 3.024 -4.349 1.00 0.00 C HETATM 43 C00 NON A 1 -4.069 -1.871 -4.349 1.00 0.00 C HETATM 44 C00 NON A 1 -4.069 3.024 -4.349 1.00 0.00 C HETATM 45 C00 NON A 1 -0.156 1.860 -7.491 1.00 0.00 C HETATM 46 C00 NON A 1 -0.156 -3.035 -7.491 1.00 0.00 C HETATM 47 C00 NON A 1 4.200 1.860 -7.491 1.00 0.00 C HETATM 48 C00 NON A 1 4.200 -3.035 -7.491 1.00 0.00 C HETATM 49 C00 NON A 1 -2.031 -0.598 -7.483 1.00 0.00 C HETATM 50 C00 NON A 1 -2.031 4.297 -7.483 1.00 0.00 C HETATM 51 C00 NON A 1 2.325 -0.598 -7.483 1.00 0.00 C HETATM 52 C00 NON A 1 2.325 4.297 -7.483 1.00 0.00 C HETATM 53 C00 NON A 1 -0.809 -0.411 10.972 1.00 0.00 C HETATM 54 O00 NON A 1 -0.779 -3.795 10.558 1.00 0.00 O HETATM 55 Fe00 NON A 1 -0.644 -0.185 8.987 1.00 0.00 Fe HETATM 56 Fe00 NON A 1 -0.644 4.756 9.031 1.00 0.00 Fe HETATM 57 Fe00 NON A 1 3.716 -0.180 8.842 1.00 0.00 Fe HETATM 58 Fe00 NON A 1 3.730 4.713 8.828 1.00 0.00 Fe HETATM 59 Fe00 NON A 1 -1.535 2.287 8.849 1.00 0.00 Fe HETATM 60 Fe00 NON A 1 -1.479 -2.683 8.997 1.00 0.00 Fe HETATM 61 Fe00 NON A 1 2.854 2.285 8.840 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 2.848 -2.604 8.831 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 0.714 1.541 7.805 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 0.741 -3.355 7.731 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -3.631 1.517 7.789 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 -3.630 -3.343 7.770 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 1.468 -0.893 7.775 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 1.453 4.006 7.809 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -2.871 -0.933 7.759 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 -2.873 3.955 7.729 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.456 0.863 6.802 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.449 -4.043 6.791 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.889 0.873 6.788 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.902 -4.034 6.779 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -0.707 -1.584 6.798 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -0.686 3.320 6.797 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 3.662 -1.571 6.783 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 3.658 3.311 6.784 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.492 -2.270 5.602 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.486 2.624 5.619 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.864 -2.281 5.603 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.862 2.606 5.603 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 0.695 0.182 5.626 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 0.707 -4.720 5.606 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -3.658 0.175 5.614 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -3.657 -4.722 5.600 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.722 -1.559 4.364 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.724 3.338 4.360 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.635 -1.555 4.354 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.634 3.334 4.356 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -1.447 0.882 4.365 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -1.444 -4.009 4.362 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 2.902 0.890 4.358 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 2.906 -4.008 4.355 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 1.451 -0.882 3.478 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 1.451 4.013 3.478 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -2.905 -0.882 3.478 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -2.905 4.013 3.478 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.727 1.565 3.478 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.727 -3.330 3.478 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.629 1.565 3.478 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.629 -3.330 3.478 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -0.697 -0.182 2.265 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -0.697 4.713 2.265 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 3.659 -0.182 2.265 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 3.659 4.713 2.265 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.481 2.265 2.265 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.481 -2.630 2.265 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.875 2.265 2.265 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.875 -2.630 2.265 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 1.056 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 1.056 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 1.056 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 1.056 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.450 -0.885 1.056 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.450 4.010 1.056 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.906 -0.885 1.056 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.906 4.010 1.056 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.450 0.885 0.153 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.450 -4.010 0.153 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.906 0.885 0.153 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.906 -4.010 0.153 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.728 -1.563 0.153 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.728 3.332 0.153 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.628 -1.563 0.153 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.628 3.332 0.153 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.481 -2.265 -1.056 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.481 2.630 -1.056 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.875 -2.265 -1.056 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.875 2.630 -1.056 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 0.697 0.182 -1.056 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 0.697 -4.713 -1.056 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -3.659 0.182 -1.056 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -3.659 -4.713 -1.056 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -2.265 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -2.265 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -2.265 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -2.265 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -1.450 0.885 -2.265 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -1.450 -4.010 -2.265 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 2.906 0.885 -2.265 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 2.906 -4.010 -2.265 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 1.449 -0.882 -3.158 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 1.449 4.013 -3.158 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -2.907 -0.882 -3.158 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -2.907 4.013 -3.158 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.727 1.563 -3.157 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.727 -3.332 -3.157 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.629 1.563 -3.157 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.629 -3.332 -3.157 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -0.696 -0.179 -4.407 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -0.696 4.716 -4.407 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 3.660 -0.179 -4.407 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 3.660 4.716 -4.407 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.483 2.271 -4.408 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.483 -2.624 -4.408 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.873 2.271 -4.408 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.873 -2.624 -4.408 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.699 1.571 -5.590 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.699 -3.324 -5.590 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.656 1.571 -5.590 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.656 -3.324 -5.590 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.476 -0.875 -5.588 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.476 4.020 -5.588 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.880 -0.875 -5.588 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.880 4.020 -5.588 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.472 0.921 -6.589 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.472 -3.974 -6.589 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.884 0.921 -6.589 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.884 -3.974 -6.589 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.707 -1.525 -6.586 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.707 3.370 -6.586 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.649 -1.525 -6.586 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.649 3.370 -6.586 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.536 -2.284 -7.664 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.536 2.611 -7.664 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.820 -2.284 -7.664 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.820 2.611 -7.664 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 0.640 0.168 -7.665 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 0.640 -4.727 -7.665 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -3.716 0.168 -7.665 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -3.716 -4.727 -7.665 1.00 0.00 Fe TER 182 NON A 1 END HEADER UNKNOWN TITLE Methanol lowest minimum 1x1 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 4.356 4.895 35.000 90.00 90.00 90.00 P 1 SCALE1 0.229568 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.204290 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.080 0.288 13.020 1.00 0.00 H HETATM 2 H00 NON A 1 -1.519 0.746 12.026 1.00 0.00 H HETATM 3 H00 NON A 1 -0.972 -0.948 12.068 1.00 0.00 H HETATM 4 H00 NON A 1 0.412 1.212 10.775 1.00 0.00 H HETATM 5 C00 NON A 1 2.102 0.604 8.657 1.00 0.00 C HETATM 6 C00 NON A 1 0.223 -1.871 8.688 1.00 0.00 C HETATM 7 C00 NON A 1 -0.269 1.875 5.551 1.00 0.00 C HETATM 8 C00 NON A 1 -1.874 -0.594 5.571 1.00 0.00 C HETATM 9 C00 NON A 1 1.894 0.584 2.265 1.00 0.00 C HETATM 10 C00 NON A 1 0.284 -1.865 2.265 1.00 0.00 C HETATM 11 C00 NON A 1 -0.284 1.865 -1.056 1.00 0.00 C HETATM 12 C00 NON A 1 -1.894 -0.584 -1.056 1.00 0.00 C HETATM 13 C00 NON A 1 1.893 0.587 -4.340 1.00 0.00 C HETATM 14 C00 NON A 1 0.286 -1.871 -4.340 1.00 0.00 C HETATM 15 C00 NON A 1 -0.157 1.860 -7.497 1.00 0.00 C HETATM 16 C00 NON A 1 -2.029 -0.597 -7.489 1.00 0.00 C HETATM 17 C00 NON A 1 -0.634 0.094 12.089 1.00 0.00 C HETATM 18 O00 NON A 1 0.232 0.258 10.950 1.00 0.00 O HETATM 19 Fe00 NON A 1 -0.583 -0.182 8.948 1.00 0.00 Fe HETATM 20 Fe00 NON A 1 -1.487 2.297 8.825 1.00 0.00 Fe HETATM 21 Fe00 NON A 1 0.754 1.517 7.780 1.00 0.00 Fe HETATM 22 Fe00 NON A 1 1.519 -0.915 7.771 1.00 0.00 Fe HETATM 23 Fe00 NON A 1 -1.425 0.863 6.796 1.00 0.00 Fe HETATM 24 Fe00 NON A 1 -0.653 -1.568 6.795 1.00 0.00 Fe HETATM 25 Fe00 NON A 1 1.512 -2.282 5.606 1.00 0.00 Fe HETATM 26 Fe00 NON A 1 0.720 0.177 5.601 1.00 0.00 Fe HETATM 27 Fe00 NON A 1 -0.718 -1.560 4.365 1.00 0.00 Fe HETATM 28 Fe00 NON A 1 -1.439 0.879 4.369 1.00 0.00 Fe HETATM 29 Fe00 NON A 1 1.451 -0.882 3.478 1.00 0.00 Fe HETATM 30 Fe00 NON A 1 0.727 1.565 3.478 1.00 0.00 Fe HETATM 31 Fe00 NON A 1 -0.697 -0.182 2.265 1.00 0.00 Fe HETATM 32 Fe00 NON A 1 -1.481 2.266 2.265 1.00 0.00 Fe HETATM 33 Fe00 NON A 1 0.728 1.563 1.056 1.00 0.00 Fe HETATM 34 Fe00 NON A 1 1.450 -0.885 1.056 1.00 0.00 Fe HETATM 35 Fe00 NON A 1 -1.450 0.885 0.153 1.00 0.00 Fe HETATM 36 Fe00 NON A 1 -0.728 -1.563 0.153 1.00 0.00 Fe HETATM 37 Fe00 NON A 1 1.481 -2.266 -1.056 1.00 0.00 Fe HETATM 38 Fe00 NON A 1 0.697 0.182 -1.056 1.00 0.00 Fe HETATM 39 Fe00 NON A 1 -0.728 -1.563 -2.266 1.00 0.00 Fe HETATM 40 Fe00 NON A 1 -1.450 0.885 -2.266 1.00 0.00 Fe HETATM 41 Fe00 NON A 1 1.449 -0.882 -3.158 1.00 0.00 Fe HETATM 42 Fe00 NON A 1 0.727 1.563 -3.157 1.00 0.00 Fe HETATM 43 Fe00 NON A 1 -0.696 -0.179 -4.407 1.00 0.00 Fe HETATM 44 Fe00 NON A 1 -1.483 2.271 -4.408 1.00 0.00 Fe HETATM 45 Fe00 NON A 1 0.699 1.571 -5.590 1.00 0.00 Fe HETATM 46 Fe00 NON A 1 1.476 -0.875 -5.588 1.00 0.00 Fe HETATM 47 Fe00 NON A 1 -1.472 0.921 -6.589 1.00 0.00 Fe HETATM 48 Fe00 NON A 1 -0.707 -1.525 -6.586 1.00 0.00 Fe HETATM 49 Fe00 NON A 1 1.536 -2.284 -7.663 1.00 0.00 Fe HETATM 50 Fe00 NON A 1 0.640 0.168 -7.665 1.00 0.00 Fe TER 50 NON A 1 END HEADER UNKNOWN TITLE Methanol dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 0.760 2.863 10.235 1.00 0.00 H HETATM 2 H00 NON A 1 -0.026 -0.210 12.844 1.00 0.00 H HETATM 3 H00 NON A 1 -0.756 1.345 12.353 1.00 0.00 H HETATM 4 H00 NON A 1 -1.682 -0.176 12.162 1.00 0.00 H HETATM 5 C00 NON A 1 2.052 0.620 8.650 1.00 0.00 C HETATM 6 C00 NON A 1 2.028 -4.280 8.665 1.00 0.00 C HETATM 7 C00 NON A 1 -2.246 0.628 8.642 1.00 0.00 C HETATM 8 C00 NON A 1 -2.298 -4.309 8.660 1.00 0.00 C HETATM 9 C00 NON A 1 0.132 -1.829 8.611 1.00 0.00 C HETATM 10 C00 NON A 1 0.456 2.982 9.169 1.00 0.00 C HETATM 11 C00 NON A 1 -4.166 -1.846 8.687 1.00 0.00 C HETATM 12 C00 NON A 1 -4.212 3.046 8.685 1.00 0.00 C HETATM 13 C00 NON A 1 -0.276 1.871 5.550 1.00 0.00 C HETATM 14 C00 NON A 1 -0.286 -3.023 5.556 1.00 0.00 C HETATM 15 C00 NON A 1 4.073 1.874 5.547 1.00 0.00 C HETATM 16 C00 NON A 1 4.073 -3.024 5.551 1.00 0.00 C HETATM 17 C00 NON A 1 -1.893 -0.586 5.568 1.00 0.00 C HETATM 18 C00 NON A 1 -1.903 4.306 5.522 1.00 0.00 C HETATM 19 C00 NON A 1 2.468 -0.580 5.555 1.00 0.00 C HETATM 20 C00 NON A 1 2.464 4.314 5.545 1.00 0.00 C HETATM 21 C00 NON A 1 1.894 0.584 2.265 1.00 0.00 C HETATM 22 C00 NON A 1 1.894 -4.311 2.265 1.00 0.00 C HETATM 23 C00 NON A 1 -2.462 0.584 2.265 1.00 0.00 C HETATM 24 C00 NON A 1 -2.462 -4.311 2.265 1.00 0.00 C HETATM 25 C00 NON A 1 0.284 -1.864 2.265 1.00 0.00 C HETATM 26 C00 NON A 1 0.284 3.031 2.265 1.00 0.00 C HETATM 27 C00 NON A 1 -4.072 -1.864 2.265 1.00 0.00 C HETATM 28 C00 NON A 1 -4.072 3.031 2.265 1.00 0.00 C HETATM 29 C00 NON A 1 -0.284 1.864 -1.056 1.00 0.00 C HETATM 30 C00 NON A 1 -0.284 -3.031 -1.056 1.00 0.00 C HETATM 31 C00 NON A 1 4.072 1.864 -1.056 1.00 0.00 C HETATM 32 C00 NON A 1 4.072 -3.031 -1.056 1.00 0.00 C HETATM 33 C00 NON A 1 -1.894 -0.584 -1.056 1.00 0.00 C HETATM 34 C00 NON A 1 -1.894 4.311 -1.056 1.00 0.00 C HETATM 35 C00 NON A 1 2.462 -0.584 -1.056 1.00 0.00 C HETATM 36 C00 NON A 1 2.462 4.311 -1.056 1.00 0.00 C HETATM 37 C00 NON A 1 1.892 0.587 -4.350 1.00 0.00 C HETATM 38 C00 NON A 1 1.892 -4.308 -4.350 1.00 0.00 C HETATM 39 C00 NON A 1 -2.464 0.587 -4.350 1.00 0.00 C HETATM 40 C00 NON A 1 -2.464 -4.308 -4.350 1.00 0.00 C HETATM 41 C00 NON A 1 0.287 -1.871 -4.349 1.00 0.00 C HETATM 42 C00 NON A 1 0.287 3.024 -4.349 1.00 0.00 C HETATM 43 C00 NON A 1 -4.069 -1.871 -4.349 1.00 0.00 C HETATM 44 C00 NON A 1 -4.069 3.024 -4.349 1.00 0.00 C HETATM 45 C00 NON A 1 -0.156 1.860 -7.491 1.00 0.00 C HETATM 46 C00 NON A 1 -0.156 -3.035 -7.491 1.00 0.00 C HETATM 47 C00 NON A 1 4.200 1.860 -7.491 1.00 0.00 C HETATM 48 C00 NON A 1 4.200 -3.035 -7.491 1.00 0.00 C HETATM 49 C00 NON A 1 -2.031 -0.598 -7.483 1.00 0.00 C HETATM 50 C00 NON A 1 -2.031 4.297 -7.483 1.00 0.00 C HETATM 51 C00 NON A 1 2.325 -0.598 -7.483 1.00 0.00 C HETATM 52 C00 NON A 1 2.325 4.297 -7.483 1.00 0.00 C HETATM 53 C00 NON A 1 -0.677 0.273 12.094 1.00 0.00 C HETATM 54 O00 NON A 1 -0.101 0.118 10.828 1.00 0.00 O HETATM 55 Fe00 NON A 1 -0.603 -0.153 9.119 1.00 0.00 Fe HETATM 56 Fe00 NON A 1 -0.614 4.636 8.829 1.00 0.00 Fe HETATM 57 Fe00 NON A 1 3.717 -0.172 8.853 1.00 0.00 Fe HETATM 58 Fe00 NON A 1 3.705 4.730 8.849 1.00 0.00 Fe HETATM 59 Fe00 NON A 1 -1.395 2.312 8.794 1.00 0.00 Fe HETATM 60 Fe00 NON A 1 -1.526 -2.630 8.844 1.00 0.00 Fe HETATM 61 Fe00 NON A 1 2.801 2.308 8.860 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 2.836 -2.602 8.838 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 0.725 1.594 7.779 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 0.712 -3.364 7.762 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -3.615 1.539 7.813 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 -3.635 -3.366 7.793 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 1.451 -0.878 7.775 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 1.428 3.975 7.803 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -2.858 -0.899 7.785 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 -2.876 3.963 7.807 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.434 0.866 6.801 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.473 -4.043 6.786 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.893 0.885 6.790 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.885 -4.031 6.792 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -0.701 -1.572 6.792 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -0.715 3.334 6.736 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 3.663 -1.570 6.795 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 3.654 3.324 6.798 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.487 -2.266 5.606 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.483 2.638 5.612 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.872 -2.268 5.613 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.873 2.621 5.620 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 0.702 0.184 5.608 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 0.701 -4.711 5.611 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -3.656 0.186 5.619 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -3.669 -4.719 5.616 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.726 -1.554 4.362 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.722 3.333 4.337 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.635 -1.554 4.364 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.635 3.338 4.361 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -1.453 0.889 4.365 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -1.447 -4.003 4.353 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 2.905 0.892 4.358 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 2.906 -4.003 4.358 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 1.451 -0.882 3.478 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 1.451 4.013 3.478 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -2.905 -0.882 3.478 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -2.905 4.013 3.478 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.727 1.565 3.478 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.727 -3.330 3.478 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.629 1.565 3.478 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.629 -3.330 3.478 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -0.697 -0.182 2.265 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -0.697 4.713 2.265 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 3.659 -0.182 2.265 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 3.659 4.713 2.265 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.481 2.265 2.265 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.481 -2.630 2.265 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.875 2.265 2.265 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.875 -2.630 2.265 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 1.056 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 1.056 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 1.056 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 1.056 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.450 -0.885 1.056 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.450 4.010 1.056 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.906 -0.885 1.056 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.906 4.010 1.056 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.450 0.885 0.153 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.450 -4.010 0.153 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.906 0.885 0.153 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.906 -4.010 0.153 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.728 -1.563 0.153 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.728 3.332 0.153 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.628 -1.563 0.153 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.628 3.332 0.153 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.481 -2.265 -1.056 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.481 2.630 -1.056 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.875 -2.265 -1.056 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.875 2.630 -1.056 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 0.697 0.182 -1.056 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 0.697 -4.713 -1.056 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -3.659 0.182 -1.056 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -3.659 -4.713 -1.056 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -2.265 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -2.265 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -2.265 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -2.265 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -1.450 0.885 -2.265 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -1.450 -4.010 -2.265 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 2.906 0.885 -2.265 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 2.906 -4.010 -2.265 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 1.449 -0.882 -3.158 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 1.449 4.013 -3.158 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -2.907 -0.882 -3.158 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -2.907 4.013 -3.158 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.727 1.563 -3.157 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.727 -3.332 -3.157 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.629 1.563 -3.157 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.629 -3.332 -3.157 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -0.696 -0.179 -4.407 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -0.696 4.716 -4.407 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 3.660 -0.179 -4.407 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 3.660 4.716 -4.407 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.483 2.271 -4.408 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.483 -2.624 -4.408 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.873 2.271 -4.408 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.873 -2.624 -4.408 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.699 1.571 -5.590 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.699 -3.324 -5.590 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.656 1.571 -5.590 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.656 -3.324 -5.590 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.476 -0.875 -5.588 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.476 4.020 -5.588 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.880 -0.875 -5.588 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.880 4.020 -5.588 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.472 0.921 -6.589 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.472 -3.974 -6.589 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.884 0.921 -6.589 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.884 -3.974 -6.589 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.707 -1.525 -6.586 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.707 3.370 -6.586 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.649 -1.525 -6.586 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.649 3.370 -6.586 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.536 -2.284 -7.664 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.536 2.611 -7.664 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.820 -2.284 -7.664 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.820 2.611 -7.664 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 0.640 0.168 -7.665 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 0.640 -4.727 -7.665 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -3.716 0.168 -7.665 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -3.716 -4.727 -7.665 1.00 0.00 Fe TER 182 NON A 1 END HEADER UNKNOWN TITLE Methanol dissociated 1x1 cell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 4.356 4.895 35.000 90.00 90.00 90.00 P 1 SCALE1 0.229568 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.204290 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.860 0.070 12.776 1.00 0.00 H HETATM 2 H00 NON A 1 -2.253 0.052 11.637 1.00 0.00 H HETATM 3 H00 NON A 1 -1.223 -1.395 11.820 1.00 0.00 H HETATM 4 H00 NON A 1 0.763 -2.084 10.162 1.00 0.00 H HETATM 5 C00 NON A 1 2.115 0.626 8.566 1.00 0.00 C HETATM 6 C00 NON A 1 0.454 -1.938 9.106 1.00 0.00 C HETATM 7 C00 NON A 1 -0.286 1.885 5.569 1.00 0.00 C HETATM 8 C00 NON A 1 -1.884 -0.572 5.548 1.00 0.00 C HETATM 9 C00 NON A 1 1.894 0.584 2.265 1.00 0.00 C HETATM 10 C00 NON A 1 0.284 -1.864 2.265 1.00 0.00 C HETATM 11 C00 NON A 1 -0.284 1.864 -1.056 1.00 0.00 C HETATM 12 C00 NON A 1 -1.894 -0.584 -1.056 1.00 0.00 C HETATM 13 C00 NON A 1 1.893 0.587 -4.339 1.00 0.00 C HETATM 14 C00 NON A 1 0.286 -1.871 -4.339 1.00 0.00 C HETATM 15 C00 NON A 1 -0.158 1.860 -7.495 1.00 0.00 C HETATM 16 C00 NON A 1 -2.029 -0.597 -7.487 1.00 0.00 C HETATM 17 C00 NON A 1 -1.212 -0.287 11.792 1.00 0.00 C HETATM 18 O00 NON A 1 -0.343 0.192 10.788 1.00 0.00 O HETATM 19 Fe00 NON A 1 -0.595 -0.180 9.006 1.00 0.00 Fe HETATM 20 Fe00 NON A 1 -1.430 2.331 8.802 1.00 0.00 Fe HETATM 21 Fe00 NON A 1 0.740 1.583 7.759 1.00 0.00 Fe HETATM 22 Fe00 NON A 1 1.429 -0.906 7.797 1.00 0.00 Fe HETATM 23 Fe00 NON A 1 -1.428 0.856 6.785 1.00 0.00 Fe HETATM 24 Fe00 NON A 1 -0.717 -1.547 6.780 1.00 0.00 Fe HETATM 25 Fe00 NON A 1 1.487 -2.261 5.607 1.00 0.00 Fe HETATM 26 Fe00 NON A 1 0.706 0.191 5.602 1.00 0.00 Fe HETATM 27 Fe00 NON A 1 -0.722 -1.559 4.358 1.00 0.00 Fe HETATM 28 Fe00 NON A 1 -1.439 0.896 4.363 1.00 0.00 Fe HETATM 29 Fe00 NON A 1 1.451 -0.882 3.478 1.00 0.00 Fe HETATM 30 Fe00 NON A 1 0.727 1.565 3.478 1.00 0.00 Fe HETATM 31 Fe00 NON A 1 -0.697 -0.182 2.265 1.00 0.00 Fe HETATM 32 Fe00 NON A 1 -1.481 2.265 2.265 1.00 0.00 Fe HETATM 33 Fe00 NON A 1 0.728 1.563 1.056 1.00 0.00 Fe HETATM 34 Fe00 NON A 1 1.450 -0.885 1.056 1.00 0.00 Fe HETATM 35 Fe00 NON A 1 -1.450 0.885 0.153 1.00 0.00 Fe HETATM 36 Fe00 NON A 1 -0.728 -1.563 0.153 1.00 0.00 Fe HETATM 37 Fe00 NON A 1 1.481 -2.265 -1.056 1.00 0.00 Fe HETATM 38 Fe00 NON A 1 0.697 0.182 -1.056 1.00 0.00 Fe HETATM 39 Fe00 NON A 1 -0.728 -1.563 -2.265 1.00 0.00 Fe HETATM 40 Fe00 NON A 1 -1.450 0.885 -2.265 1.00 0.00 Fe HETATM 41 Fe00 NON A 1 1.450 -0.882 -3.158 1.00 0.00 Fe HETATM 42 Fe00 NON A 1 0.727 1.563 -3.157 1.00 0.00 Fe HETATM 43 Fe00 NON A 1 -0.696 -0.179 -4.407 1.00 0.00 Fe HETATM 44 Fe00 NON A 1 -1.483 2.271 -4.408 1.00 0.00 Fe HETATM 45 Fe00 NON A 1 0.699 1.571 -5.590 1.00 0.00 Fe HETATM 46 Fe00 NON A 1 1.476 -0.875 -5.588 1.00 0.00 Fe HETATM 47 Fe00 NON A 1 -1.472 0.921 -6.589 1.00 0.00 Fe HETATM 48 Fe00 NON A 1 -0.707 -1.525 -6.586 1.00 0.00 Fe HETATM 49 Fe00 NON A 1 1.536 -2.284 -7.664 1.00 0.00 Fe HETATM 50 Fe00 NON A 1 0.640 0.168 -7.665 1.00 0.00 Fe TER 50 NON A 1 END HEADER UNKNOWN TITLE Methanol S-1 configuration AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.525 -0.931 11.528 1.00 0.00 H HETATM 2 H00 NON A 1 -2.138 0.324 12.796 1.00 0.00 H HETATM 3 H00 NON A 1 -2.636 0.985 11.204 1.00 0.00 H HETATM 4 H00 NON A 1 -2.892 -0.745 11.538 1.00 0.00 H HETATM 5 C00 NON A 1 1.961 0.607 8.697 1.00 0.00 C HETATM 6 C00 NON A 1 1.975 -4.288 8.683 1.00 0.00 C HETATM 7 C00 NON A 1 -2.368 0.616 8.626 1.00 0.00 C HETATM 8 C00 NON A 1 -2.402 -4.298 8.676 1.00 0.00 C HETATM 9 C00 NON A 1 0.105 -1.859 8.675 1.00 0.00 C HETATM 10 C00 NON A 1 0.116 3.046 8.683 1.00 0.00 C HETATM 11 C00 NON A 1 -4.236 -1.853 8.686 1.00 0.00 C HETATM 12 C00 NON A 1 -4.240 3.038 8.675 1.00 0.00 C HETATM 13 C00 NON A 1 -0.299 1.868 5.561 1.00 0.00 C HETATM 14 C00 NON A 1 -0.304 -3.021 5.570 1.00 0.00 C HETATM 15 C00 NON A 1 4.059 1.866 5.562 1.00 0.00 C HETATM 16 C00 NON A 1 4.059 -3.027 5.560 1.00 0.00 C HETATM 17 C00 NON A 1 -1.910 -0.590 5.542 1.00 0.00 C HETATM 18 C00 NON A 1 -1.914 4.305 5.527 1.00 0.00 C HETATM 19 C00 NON A 1 2.444 -0.586 5.527 1.00 0.00 C HETATM 20 C00 NON A 1 2.443 4.310 5.533 1.00 0.00 C HETATM 21 C00 NON A 1 1.894 0.584 2.265 1.00 0.00 C HETATM 22 C00 NON A 1 1.894 -4.311 2.265 1.00 0.00 C HETATM 23 C00 NON A 1 -2.462 0.584 2.265 1.00 0.00 C HETATM 24 C00 NON A 1 -2.462 -4.311 2.265 1.00 0.00 C HETATM 25 C00 NON A 1 0.284 -1.864 2.265 1.00 0.00 C HETATM 26 C00 NON A 1 0.284 3.031 2.265 1.00 0.00 C HETATM 27 C00 NON A 1 -4.072 -1.864 2.265 1.00 0.00 C HETATM 28 C00 NON A 1 -4.072 3.031 2.265 1.00 0.00 C HETATM 29 C00 NON A 1 -0.284 1.864 -1.056 1.00 0.00 C HETATM 30 C00 NON A 1 -0.284 -3.031 -1.056 1.00 0.00 C HETATM 31 C00 NON A 1 4.072 1.864 -1.056 1.00 0.00 C HETATM 32 C00 NON A 1 4.072 -3.031 -1.056 1.00 0.00 C HETATM 33 C00 NON A 1 -1.894 -0.584 -1.056 1.00 0.00 C HETATM 34 C00 NON A 1 -1.894 4.311 -1.056 1.00 0.00 C HETATM 35 C00 NON A 1 2.462 -0.584 -1.056 1.00 0.00 C HETATM 36 C00 NON A 1 2.462 4.311 -1.056 1.00 0.00 C HETATM 37 C00 NON A 1 1.892 0.587 -4.350 1.00 0.00 C HETATM 38 C00 NON A 1 1.892 -4.308 -4.350 1.00 0.00 C HETATM 39 C00 NON A 1 -2.464 0.587 -4.350 1.00 0.00 C HETATM 40 C00 NON A 1 -2.464 -4.308 -4.350 1.00 0.00 C HETATM 41 C00 NON A 1 0.287 -1.871 -4.349 1.00 0.00 C HETATM 42 C00 NON A 1 0.287 3.024 -4.349 1.00 0.00 C HETATM 43 C00 NON A 1 -4.069 -1.871 -4.349 1.00 0.00 C HETATM 44 C00 NON A 1 -4.069 3.024 -4.349 1.00 0.00 C HETATM 45 C00 NON A 1 -0.156 1.860 -7.491 1.00 0.00 C HETATM 46 C00 NON A 1 -0.156 -3.035 -7.491 1.00 0.00 C HETATM 47 C00 NON A 1 4.200 1.860 -7.491 1.00 0.00 C HETATM 48 C00 NON A 1 4.200 -3.035 -7.491 1.00 0.00 C HETATM 49 C00 NON A 1 -2.031 -0.598 -7.483 1.00 0.00 C HETATM 50 C00 NON A 1 -2.031 4.297 -7.483 1.00 0.00 C HETATM 51 C00 NON A 1 2.325 -0.598 -7.483 1.00 0.00 C HETATM 52 C00 NON A 1 2.325 4.297 -7.483 1.00 0.00 C HETATM 53 C00 NON A 1 -2.227 0.110 11.723 1.00 0.00 C HETATM 54 O00 NON A 1 -0.910 -0.115 11.149 1.00 0.00 O HETATM 55 Fe00 NON A 1 -0.703 -0.175 8.975 1.00 0.00 Fe HETATM 56 Fe00 NON A 1 -0.703 4.724 8.849 1.00 0.00 Fe HETATM 57 Fe00 NON A 1 3.650 -0.176 8.839 1.00 0.00 Fe HETATM 58 Fe00 NON A 1 3.661 4.724 8.839 1.00 0.00 Fe HETATM 59 Fe00 NON A 1 -1.581 2.301 8.811 1.00 0.00 Fe HETATM 60 Fe00 NON A 1 -1.577 -2.635 8.820 1.00 0.00 Fe HETATM 61 Fe00 NON A 1 2.788 2.275 8.842 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 2.786 -2.613 8.838 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 0.664 1.532 7.789 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 0.670 -3.365 7.777 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -3.696 1.531 7.759 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 -3.692 -3.359 7.767 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 1.409 -0.906 7.807 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 1.422 3.984 7.789 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -2.932 -0.917 7.780 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 -2.938 3.981 7.775 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.497 0.860 6.797 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.514 -4.030 6.783 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.837 0.871 6.786 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.843 -4.021 6.783 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -0.732 -1.566 6.801 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -0.726 3.333 6.780 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 3.617 -1.568 6.785 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 3.617 3.323 6.784 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.462 -2.263 5.615 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.464 2.629 5.614 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.889 -2.269 5.610 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.885 2.620 5.608 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 0.676 0.179 5.615 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 0.675 -4.713 5.608 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -3.680 0.174 5.603 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -3.685 -4.720 5.605 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.729 -1.560 4.362 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.726 3.334 4.354 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.628 -1.561 4.357 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.627 3.334 4.357 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -1.458 0.890 4.362 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -1.457 -4.001 4.356 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 2.897 0.895 4.356 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 2.897 -4.002 4.356 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 1.451 -0.882 3.478 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 1.451 4.013 3.478 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -2.905 -0.882 3.478 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -2.905 4.013 3.478 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.727 1.565 3.478 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.727 -3.330 3.478 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.629 1.565 3.478 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.629 -3.330 3.478 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -0.697 -0.182 2.265 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -0.697 4.713 2.265 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 3.659 -0.182 2.265 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 3.659 4.713 2.265 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.481 2.265 2.265 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.481 -2.630 2.265 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.875 2.265 2.265 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.875 -2.630 2.265 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 1.056 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 1.056 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 1.056 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 1.056 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.450 -0.885 1.056 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.450 4.010 1.056 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.906 -0.885 1.056 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.906 4.010 1.056 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.450 0.885 0.153 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.450 -4.010 0.153 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.906 0.885 0.153 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.906 -4.010 0.153 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.728 -1.563 0.153 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.728 3.332 0.153 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.628 -1.563 0.153 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.628 3.332 0.153 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.481 -2.265 -1.056 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.481 2.630 -1.056 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.875 -2.265 -1.056 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.875 2.630 -1.056 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 0.697 0.182 -1.056 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 0.697 -4.713 -1.056 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -3.659 0.182 -1.056 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -3.659 -4.713 -1.056 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -2.265 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -2.265 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -2.265 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -2.265 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -1.450 0.885 -2.265 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -1.450 -4.010 -2.265 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 2.906 0.885 -2.265 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 2.906 -4.010 -2.265 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 1.449 -0.882 -3.158 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 1.449 4.013 -3.158 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -2.907 -0.882 -3.158 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -2.907 4.013 -3.158 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.727 1.563 -3.157 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.727 -3.332 -3.157 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.629 1.563 -3.157 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.629 -3.332 -3.157 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -0.696 -0.179 -4.407 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -0.696 4.716 -4.407 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 3.660 -0.179 -4.407 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 3.660 4.716 -4.407 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.483 2.271 -4.408 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.483 -2.624 -4.408 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.873 2.271 -4.408 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.873 -2.624 -4.408 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.699 1.571 -5.590 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.699 -3.324 -5.590 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.656 1.571 -5.590 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.656 -3.324 -5.590 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.476 -0.875 -5.588 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.476 4.020 -5.588 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.880 -0.875 -5.588 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.880 4.020 -5.588 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.472 0.921 -6.589 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.472 -3.974 -6.589 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.884 0.921 -6.589 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.884 -3.974 -6.589 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.707 -1.525 -6.586 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.707 3.370 -6.586 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.649 -1.525 -6.586 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.649 3.370 -6.586 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.536 -2.284 -7.664 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.536 2.611 -7.664 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.820 -2.284 -7.664 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.820 2.611 -7.664 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 0.640 0.168 -7.665 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 0.640 -4.727 -7.665 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -3.716 0.168 -7.665 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -3.716 -4.727 -7.665 1.00 0.00 Fe TER 182 NON A 1 END HEADER UNKNOWN TITLE Ethanol lowest minimum 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.047 0.666 10.084 1.00 0.00 H HETATM 2 H00 NON A 1 -1.978 1.521 11.134 1.00 0.00 H HETATM 3 H00 NON A 1 -0.489 2.444 11.462 1.00 0.00 H HETATM 4 H00 NON A 1 -1.369 1.678 12.801 1.00 0.00 H HETATM 5 H00 NON A 1 0.598 0.285 12.294 1.00 0.00 H HETATM 6 H00 NON A 1 -0.865 -0.598 11.804 1.00 0.00 H HETATM 7 C00 NON A 1 2.067 0.601 8.076 1.00 0.00 C HETATM 8 C00 NON A 1 2.054 -4.292 8.096 1.00 0.00 C HETATM 9 C00 NON A 1 -2.289 0.600 8.079 1.00 0.00 C HETATM 10 C00 NON A 1 -2.303 -4.306 8.091 1.00 0.00 C HETATM 11 C00 NON A 1 0.179 -1.860 8.057 1.00 0.00 C HETATM 12 C00 NON A 1 0.196 3.031 8.095 1.00 0.00 C HETATM 13 C00 NON A 1 -4.155 -1.865 8.105 1.00 0.00 C HETATM 14 C00 NON A 1 -4.162 3.030 8.102 1.00 0.00 C HETATM 15 C00 NON A 1 -0.276 1.871 4.968 1.00 0.00 C HETATM 16 C00 NON A 1 -0.281 -3.019 4.969 1.00 0.00 C HETATM 17 C00 NON A 1 4.083 1.870 4.946 1.00 0.00 C HETATM 18 C00 NON A 1 4.081 -3.024 4.951 1.00 0.00 C HETATM 19 C00 NON A 1 -1.883 -0.590 4.983 1.00 0.00 C HETATM 20 C00 NON A 1 -1.888 4.305 4.974 1.00 0.00 C HETATM 21 C00 NON A 1 2.470 -0.590 4.978 1.00 0.00 C HETATM 22 C00 NON A 1 2.471 4.307 4.974 1.00 0.00 C HETATM 23 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 24 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 25 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 33 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 40 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 41 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 48 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 49 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 52 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 53 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 -1.068 1.557 11.751 1.00 0.00 C HETATM 56 C00 NON A 1 -0.255 0.292 11.600 1.00 0.00 C HETATM 57 O00 NON A 1 0.267 0.096 10.269 1.00 0.00 O HETATM 58 Fe00 NON A 1 -0.610 -0.179 8.359 1.00 0.00 Fe HETATM 59 Fe00 NON A 1 -0.611 4.718 8.256 1.00 0.00 Fe HETATM 60 Fe00 NON A 1 3.745 -0.183 8.253 1.00 0.00 Fe HETATM 61 Fe00 NON A 1 3.737 4.713 8.249 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 -1.518 2.294 8.241 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 -1.511 -2.625 8.252 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 2.851 2.282 8.244 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 2.849 -2.611 8.244 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 0.733 1.528 7.172 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 0.732 -3.371 7.180 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -3.625 1.525 7.189 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -3.626 -3.370 7.192 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 1.494 -0.909 7.163 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 1.499 3.984 7.179 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -2.850 -0.917 7.187 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 -2.863 3.979 7.175 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -1.450 0.869 6.207 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -1.458 -4.024 6.195 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 2.906 0.875 6.185 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 2.902 -4.018 6.189 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -0.679 -1.571 6.201 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -0.675 3.327 6.191 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 3.682 -1.575 6.192 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 3.677 3.318 6.189 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 1.498 -2.278 4.999 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 1.500 2.618 4.999 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -2.857 -2.277 5.006 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -2.853 2.612 5.007 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 0.701 0.175 5.000 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 0.702 -4.718 5.003 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -3.649 0.174 5.005 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -3.656 -4.720 5.004 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -0.727 -1.563 3.766 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -0.726 3.330 3.762 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 3.630 -1.561 3.762 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.632 3.334 3.760 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -1.443 0.878 3.771 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.444 -4.016 3.765 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 2.909 0.877 3.762 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.911 -4.016 3.763 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 185 NON A 1 END HEADER UNKNOWN TITLE Ethanol lowest minimum 1x1 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 4.356 4.895 35.000 90.00 90.00 90.00 P 1 SCALE1 0.229568 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.204290 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.102 0.589 12.980 1.00 0.00 H HETATM 2 H00 NON A 1 -1.575 0.946 12.021 1.00 0.00 H HETATM 3 H00 NON A 1 0.337 1.254 10.694 1.00 0.00 H HETATM 4 H00 NON A 1 -1.726 -1.273 13.238 1.00 0.00 H HETATM 5 H00 NON A 1 -1.843 -1.444 11.461 1.00 0.00 H HETATM 6 H00 NON A 1 -0.315 -1.831 12.299 1.00 0.00 H HETATM 7 C00 NON A 1 2.064 0.601 8.655 1.00 0.00 C HETATM 8 C00 NON A 1 0.173 -1.874 8.683 1.00 0.00 C HETATM 9 C00 NON A 1 -0.282 1.871 5.560 1.00 0.00 C HETATM 10 C00 NON A 1 -1.888 -0.595 5.556 1.00 0.00 C HETATM 11 C00 NON A 1 1.894 0.584 2.265 1.00 0.00 C HETATM 12 C00 NON A 1 0.284 -1.864 2.265 1.00 0.00 C HETATM 13 C00 NON A 1 -0.284 1.864 -1.056 1.00 0.00 C HETATM 14 C00 NON A 1 -1.894 -0.584 -1.056 1.00 0.00 C HETATM 15 C00 NON A 1 1.893 0.587 -4.340 1.00 0.00 C HETATM 16 C00 NON A 1 0.286 -1.871 -4.340 1.00 0.00 C HETATM 17 C00 NON A 1 -0.157 1.860 -7.497 1.00 0.00 C HETATM 18 C00 NON A 1 -2.028 -0.597 -7.489 1.00 0.00 C HETATM 19 C00 NON A 1 -0.714 0.266 12.120 1.00 0.00 C HETATM 20 C00 NON A 1 -1.181 -1.158 12.292 1.00 0.00 C HETATM 21 O00 NON A 1 0.108 0.323 10.935 1.00 0.00 O HETATM 22 Fe00 NON A 1 -0.625 -0.184 8.942 1.00 0.00 Fe HETATM 23 Fe00 NON A 1 -1.534 2.293 8.813 1.00 0.00 Fe HETATM 24 Fe00 NON A 1 0.713 1.512 7.776 1.00 0.00 Fe HETATM 25 Fe00 NON A 1 1.481 -0.919 7.779 1.00 0.00 Fe HETATM 26 Fe00 NON A 1 -1.457 0.857 6.795 1.00 0.00 Fe HETATM 27 Fe00 NON A 1 -0.684 -1.571 6.796 1.00 0.00 Fe HETATM 28 Fe00 NON A 1 1.496 -2.283 5.609 1.00 0.00 Fe HETATM 29 Fe00 NON A 1 0.704 0.173 5.599 1.00 0.00 Fe HETATM 30 Fe00 NON A 1 -0.723 -1.565 4.366 1.00 0.00 Fe HETATM 31 Fe00 NON A 1 -1.443 0.880 4.368 1.00 0.00 Fe HETATM 32 Fe00 NON A 1 1.451 -0.882 3.478 1.00 0.00 Fe HETATM 33 Fe00 NON A 1 0.727 1.565 3.478 1.00 0.00 Fe HETATM 34 Fe00 NON A 1 -0.697 -0.182 2.265 1.00 0.00 Fe HETATM 35 Fe00 NON A 1 -1.481 2.265 2.265 1.00 0.00 Fe HETATM 36 Fe00 NON A 1 0.728 1.563 1.056 1.00 0.00 Fe HETATM 37 Fe00 NON A 1 1.450 -0.885 1.056 1.00 0.00 Fe HETATM 38 Fe00 NON A 1 -1.450 0.885 0.153 1.00 0.00 Fe HETATM 39 Fe00 NON A 1 -0.728 -1.563 0.153 1.00 0.00 Fe HETATM 40 Fe00 NON A 1 1.481 -2.265 -1.056 1.00 0.00 Fe HETATM 41 Fe00 NON A 1 0.697 0.182 -1.056 1.00 0.00 Fe HETATM 42 Fe00 NON A 1 -0.728 -1.563 -2.265 1.00 0.00 Fe HETATM 43 Fe00 NON A 1 -1.450 0.885 -2.265 1.00 0.00 Fe HETATM 44 Fe00 NON A 1 1.450 -0.882 -3.158 1.00 0.00 Fe HETATM 45 Fe00 NON A 1 0.727 1.563 -3.157 1.00 0.00 Fe HETATM 46 Fe00 NON A 1 -0.696 -0.179 -4.407 1.00 0.00 Fe HETATM 47 Fe00 NON A 1 -1.483 2.271 -4.408 1.00 0.00 Fe HETATM 48 Fe00 NON A 1 0.699 1.571 -5.590 1.00 0.00 Fe HETATM 49 Fe00 NON A 1 1.476 -0.875 -5.588 1.00 0.00 Fe HETATM 50 Fe00 NON A 1 -1.472 0.921 -6.589 1.00 0.00 Fe HETATM 51 Fe00 NON A 1 -0.707 -1.525 -6.586 1.00 0.00 Fe HETATM 52 Fe00 NON A 1 1.536 -2.284 -7.664 1.00 0.00 Fe HETATM 53 Fe00 NON A 1 0.640 0.168 -7.665 1.00 0.00 Fe TER 53 NON A 1 END HEADER UNKNOWN TITLE Ethanol dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -3.584 2.919 9.620 1.00 0.00 H HETATM 2 H00 NON A 1 -0.228 2.208 10.750 1.00 0.00 H HETATM 3 H00 NON A 1 0.662 2.858 12.148 1.00 0.00 H HETATM 4 H00 NON A 1 -0.041 1.218 12.222 1.00 0.00 H HETATM 5 H00 NON A 1 2.396 1.039 11.862 1.00 0.00 H HETATM 6 H00 NON A 1 1.519 0.445 10.435 1.00 0.00 H HETATM 7 C00 NON A 1 2.079 0.636 7.981 1.00 0.00 C HETATM 8 C00 NON A 1 2.051 -4.313 8.069 1.00 0.00 C HETATM 9 C00 NON A 1 -2.360 0.609 8.087 1.00 0.00 C HETATM 10 C00 NON A 1 -2.331 -4.303 8.079 1.00 0.00 C HETATM 11 C00 NON A 1 0.162 -1.837 8.099 1.00 0.00 C HETATM 12 C00 NON A 1 0.114 3.034 8.074 1.00 0.00 C HETATM 13 C00 NON A 1 -4.174 -1.873 8.091 1.00 0.00 C HETATM 14 C00 NON A 1 -3.888 2.987 8.549 1.00 0.00 C HETATM 15 C00 NON A 1 -0.288 1.872 4.978 1.00 0.00 C HETATM 16 C00 NON A 1 -0.288 -3.024 4.971 1.00 0.00 C HETATM 17 C00 NON A 1 4.075 1.870 4.980 1.00 0.00 C HETATM 18 C00 NON A 1 4.072 -3.028 4.960 1.00 0.00 C HETATM 19 C00 NON A 1 -1.892 -0.587 4.972 1.00 0.00 C HETATM 20 C00 NON A 1 -1.895 4.309 4.947 1.00 0.00 C HETATM 21 C00 NON A 1 2.470 -0.584 4.984 1.00 0.00 C HETATM 22 C00 NON A 1 2.456 4.305 4.946 1.00 0.00 C HETATM 23 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 24 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 25 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 33 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 40 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 41 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 48 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 49 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 52 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 53 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 0.459 1.947 11.568 1.00 0.00 C HETATM 56 C00 NON A 1 1.749 1.356 11.022 1.00 0.00 C HETATM 57 O00 NON A 1 2.474 2.283 10.237 1.00 0.00 O HETATM 58 Fe00 NON A 1 -0.662 -0.159 8.256 1.00 0.00 Fe HETATM 59 Fe00 NON A 1 -0.646 4.728 8.264 1.00 0.00 Fe HETATM 60 Fe00 NON A 1 3.737 -0.179 8.240 1.00 0.00 Fe HETATM 61 Fe00 NON A 1 3.737 4.635 8.241 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 -1.577 2.294 8.265 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 -1.524 -2.620 8.255 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 2.903 2.270 8.457 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 2.839 -2.632 8.259 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 0.721 1.548 7.168 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 0.717 -3.365 7.200 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -3.667 1.602 7.193 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -3.648 -3.380 7.182 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 1.475 -0.914 7.186 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 1.469 3.955 7.211 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -2.889 -0.907 7.191 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 -2.925 3.970 7.191 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -1.489 0.881 6.202 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -1.480 -4.031 6.199 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 2.893 0.886 6.198 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 2.876 -4.039 6.191 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -0.698 -1.570 6.204 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -0.716 3.331 6.200 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 3.658 -1.588 6.203 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 3.631 3.332 6.172 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 1.483 -2.270 5.014 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 1.476 2.627 5.008 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -2.867 -2.273 5.008 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -2.880 2.632 5.012 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 0.694 0.177 5.005 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 0.691 -4.714 5.020 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -3.660 0.178 5.012 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -3.661 -4.720 5.012 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -0.727 -1.562 3.766 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -0.724 3.334 3.763 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 3.624 -1.557 3.762 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.631 3.331 3.752 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -1.450 0.889 3.768 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.450 -4.005 3.762 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 2.907 0.887 3.767 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.904 -4.009 3.760 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 185 NON A 1 END HEADER UNKNOWN TITLE Ethanol dissociated 1x1 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 4.356 4.895 35.000 90.00 90.00 90.00 P 1 SCALE1 0.229568 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.204290 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 0.231 0.217 12.760 1.00 0.00 H HETATM 2 H00 NON A 1 -1.388 0.867 12.419 1.00 0.00 H HETATM 3 H00 NON A 1 0.780 -2.097 10.136 1.00 0.00 H HETATM 4 H00 NON A 1 -1.547 -1.422 13.369 1.00 0.00 H HETATM 5 H00 NON A 1 -2.184 -1.379 11.706 1.00 0.00 H HETATM 6 H00 NON A 1 -0.568 -2.070 12.034 1.00 0.00 H HETATM 7 C00 NON A 1 2.112 0.627 8.571 1.00 0.00 C HETATM 8 C00 NON A 1 0.456 -1.935 9.088 1.00 0.00 C HETATM 9 C00 NON A 1 -0.286 1.886 5.579 1.00 0.00 C HETATM 10 C00 NON A 1 -1.881 -0.574 5.558 1.00 0.00 C HETATM 11 C00 NON A 1 1.894 0.584 2.265 1.00 0.00 C HETATM 12 C00 NON A 1 0.284 -1.864 2.265 1.00 0.00 C HETATM 13 C00 NON A 1 -0.284 1.864 -1.056 1.00 0.00 C HETATM 14 C00 NON A 1 -1.894 -0.584 -1.056 1.00 0.00 C HETATM 15 C00 NON A 1 1.893 0.587 -4.339 1.00 0.00 C HETATM 16 C00 NON A 1 0.286 -1.871 -4.339 1.00 0.00 C HETATM 17 C00 NON A 1 -0.157 1.860 -7.495 1.00 0.00 C HETATM 18 C00 NON A 1 -2.029 -0.597 -7.488 1.00 0.00 C HETATM 19 C00 NON A 1 -0.658 0.095 12.108 1.00 0.00 C HETATM 20 C00 NON A 1 -1.272 -1.278 12.314 1.00 0.00 C HETATM 21 O00 NON A 1 -0.250 0.350 10.788 1.00 0.00 O HETATM 22 Fe00 NON A 1 -0.605 -0.174 9.065 1.00 0.00 Fe HETATM 23 Fe00 NON A 1 -1.436 2.336 8.813 1.00 0.00 Fe HETATM 24 Fe00 NON A 1 0.743 1.585 7.756 1.00 0.00 Fe HETATM 25 Fe00 NON A 1 1.426 -0.897 7.794 1.00 0.00 Fe HETATM 26 Fe00 NON A 1 -1.421 0.856 6.797 1.00 0.00 Fe HETATM 27 Fe00 NON A 1 -0.715 -1.545 6.796 1.00 0.00 Fe HETATM 28 Fe00 NON A 1 1.490 -2.262 5.611 1.00 0.00 Fe HETATM 29 Fe00 NON A 1 0.709 0.192 5.600 1.00 0.00 Fe HETATM 30 Fe00 NON A 1 -0.722 -1.560 4.366 1.00 0.00 Fe HETATM 31 Fe00 NON A 1 -1.436 0.894 4.370 1.00 0.00 Fe HETATM 32 Fe00 NON A 1 1.451 -0.882 3.478 1.00 0.00 Fe HETATM 33 Fe00 NON A 1 0.727 1.565 3.478 1.00 0.00 Fe HETATM 34 Fe00 NON A 1 -0.697 -0.182 2.265 1.00 0.00 Fe HETATM 35 Fe00 NON A 1 -1.481 2.265 2.265 1.00 0.00 Fe HETATM 36 Fe00 NON A 1 0.728 1.563 1.056 1.00 0.00 Fe HETATM 37 Fe00 NON A 1 1.450 -0.885 1.056 1.00 0.00 Fe HETATM 38 Fe00 NON A 1 -1.450 0.885 0.153 1.00 0.00 Fe HETATM 39 Fe00 NON A 1 -0.728 -1.563 0.153 1.00 0.00 Fe HETATM 40 Fe00 NON A 1 1.481 -2.265 -1.056 1.00 0.00 Fe HETATM 41 Fe00 NON A 1 0.697 0.182 -1.056 1.00 0.00 Fe HETATM 42 Fe00 NON A 1 -0.728 -1.563 -2.265 1.00 0.00 Fe HETATM 43 Fe00 NON A 1 -1.450 0.885 -2.265 1.00 0.00 Fe HETATM 44 Fe00 NON A 1 1.450 -0.882 -3.158 1.00 0.00 Fe HETATM 45 Fe00 NON A 1 0.727 1.563 -3.157 1.00 0.00 Fe HETATM 46 Fe00 NON A 1 -0.696 -0.179 -4.407 1.00 0.00 Fe HETATM 47 Fe00 NON A 1 -1.483 2.271 -4.408 1.00 0.00 Fe HETATM 48 Fe00 NON A 1 0.699 1.571 -5.590 1.00 0.00 Fe HETATM 49 Fe00 NON A 1 1.476 -0.875 -5.588 1.00 0.00 Fe HETATM 50 Fe00 NON A 1 -1.472 0.921 -6.589 1.00 0.00 Fe HETATM 51 Fe00 NON A 1 -0.707 -1.525 -6.586 1.00 0.00 Fe HETATM 52 Fe00 NON A 1 1.536 -2.284 -7.664 1.00 0.00 Fe HETATM 53 Fe00 NON A 1 0.640 0.168 -7.665 1.00 0.00 Fe TER 53 NON A 1 HEADER UNKNOWN TITLE n-heptane lowest minimum 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 30.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.033333 0.00000 HETATM 1 H00 NON A 1 -1.966 3.571 11.725 1.00 0.00 H HETATM 2 H00 NON A 1 -2.713 2.147 10.969 1.00 0.00 H HETATM 3 H00 NON A 1 -1.260 2.919 10.256 1.00 0.00 H HETATM 4 H00 NON A 1 -1.372 1.411 12.940 1.00 0.00 H HETATM 5 H00 NON A 1 0.060 2.229 12.333 1.00 0.00 H HETATM 6 H00 NON A 1 -1.273 0.203 10.514 1.00 0.00 H HETATM 7 H00 NON A 1 0.453 0.598 10.659 1.00 0.00 H HETATM 8 H00 NON A 1 -1.212 -0.960 12.718 1.00 0.00 H HETATM 9 H00 NON A 1 0.527 -0.672 12.836 1.00 0.00 H HETATM 10 H00 NON A 1 -0.850 -2.200 10.550 1.00 0.00 H HETATM 11 H00 NON A 1 0.879 -1.926 10.688 1.00 0.00 H HETATM 12 H00 NON A 1 -0.866 -3.636 12.537 1.00 0.00 H HETATM 13 H00 NON A 1 0.795 -3.207 12.933 1.00 0.00 H HETATM 14 H00 NON A 1 -0.072 -4.706 10.386 1.00 0.00 H HETATM 15 H00 NON A 1 1.595 -4.263 10.768 1.00 0.00 H HETATM 16 H00 NON A 1 0.737 -5.450 11.778 1.00 0.00 H HETATM 17 C00 NON A 1 2.059 0.608 8.088 1.00 0.00 C HETATM 18 C00 NON A 1 2.066 -4.283 8.067 1.00 0.00 C HETATM 19 C00 NON A 1 -2.292 0.616 8.051 1.00 0.00 C HETATM 20 C00 NON A 1 -2.293 -4.288 8.072 1.00 0.00 C HETATM 21 C00 NON A 1 0.199 -1.842 8.032 1.00 0.00 C HETATM 22 C00 NON A 1 0.215 3.052 8.054 1.00 0.00 C HETATM 23 C00 NON A 1 -4.140 -1.850 8.100 1.00 0.00 C HETATM 24 C00 NON A 1 -4.144 3.045 8.094 1.00 0.00 C HETATM 25 C00 NON A 1 -0.272 1.872 4.926 1.00 0.00 C HETATM 26 C00 NON A 1 -0.271 -3.022 4.927 1.00 0.00 C HETATM 27 C00 NON A 1 4.086 1.873 4.922 1.00 0.00 C HETATM 28 C00 NON A 1 4.087 -3.022 4.919 1.00 0.00 C HETATM 29 C00 NON A 1 -1.882 -0.587 4.953 1.00 0.00 C HETATM 30 C00 NON A 1 -1.882 4.307 4.953 1.00 0.00 C HETATM 31 C00 NON A 1 2.473 -0.587 4.952 1.00 0.00 C HETATM 32 C00 NON A 1 2.472 4.307 4.952 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.661 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.661 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.661 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.661 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.661 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.661 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.661 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.661 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.661 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.661 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.661 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.661 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.661 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.661 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.661 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.661 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -1.752 2.623 11.212 1.00 0.00 C HETATM 66 C00 NON A 1 -0.848 1.696 12.012 1.00 0.00 C HETATM 67 C00 NON A 1 -0.465 0.421 11.247 1.00 0.00 C HETATM 68 C00 NON A 1 -0.296 -0.823 12.115 1.00 0.00 C HETATM 69 C00 NON A 1 -0.031 -2.077 11.294 1.00 0.00 C HETATM 70 C00 NON A 1 0.105 -3.368 12.088 1.00 0.00 C HETATM 71 C00 NON A 1 0.627 -4.507 11.227 1.00 0.00 C HETATM 72 Fe00 NON A 1 -0.607 -0.159 8.254 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 -0.601 4.735 8.243 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 3.740 -0.173 8.243 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 3.743 4.724 8.241 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -1.491 2.300 8.252 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.490 -2.608 8.250 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 2.873 2.284 8.242 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.875 -2.607 8.235 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 0.752 1.534 7.183 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 0.754 -3.359 7.169 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -3.609 1.540 7.184 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -3.606 -3.357 7.190 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 1.508 -0.901 7.169 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.511 3.992 7.165 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -2.853 -0.908 7.182 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.854 3.989 7.177 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -1.447 0.879 6.188 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.448 -4.017 6.187 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 2.912 0.880 6.182 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.916 -4.015 6.178 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -0.673 -1.573 6.183 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.668 3.323 6.186 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 3.688 -1.571 6.183 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.686 3.322 6.182 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 1.501 -2.270 5.002 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.500 2.624 5.002 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -2.856 -2.269 5.009 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.856 2.625 5.008 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.709 0.183 5.007 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 0.709 -4.712 5.004 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.645 0.184 5.008 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -3.645 -4.710 5.008 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -0.720 -1.554 3.750 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.720 3.341 3.751 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 3.637 -1.552 3.749 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.637 3.343 3.749 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.450 0.887 3.755 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.450 -4.008 3.755 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.906 0.887 3.753 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.906 -4.008 3.751 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -0.697 -0.182 1.661 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -0.697 4.713 1.661 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 3.659 -0.182 1.661 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 3.659 4.713 1.661 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -1.481 2.265 1.661 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.481 -2.630 1.661 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 2.875 2.265 1.661 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.875 -2.630 1.661 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 0.728 1.563 0.451 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 -3.332 0.451 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -3.628 1.563 0.451 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 -3.332 0.451 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 1.450 -0.885 0.451 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.450 4.010 0.451 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -2.906 -0.885 0.451 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.906 4.010 0.451 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -1.450 0.885 -0.451 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.450 -4.010 -0.451 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 2.906 0.885 -0.451 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.906 -4.010 -0.451 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -0.728 -1.563 -0.451 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 3.332 -0.451 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 3.628 -1.563 -0.451 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 3.332 -0.451 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 1.481 -2.265 -1.661 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.481 2.630 -1.661 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -2.875 -2.265 -1.661 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.875 2.630 -1.661 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.697 0.182 -1.661 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.697 -4.713 -1.661 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.659 0.182 -1.661 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.659 -4.713 -1.661 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -1.482 2.270 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.482 -2.625 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 2.874 2.270 -5.014 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.874 -2.625 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 199 NON A 1 END HEADER UNKNOWN TITLE n-heptane lowest minimum 1x1 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 4.356 4.895 40.000 90.00 90.00 90.00 P 1 SCALE1 0.229568 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.204290 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.025000 0.00000 HETATM 1 H00 NON A 1 2.447 3.084 10.715 1.00 0.00 H HETATM 2 H00 NON A 1 1.002 3.638 11.531 1.00 0.00 H HETATM 3 H00 NON A 1 1.169 1.901 11.181 1.00 0.00 H HETATM 4 H00 NON A 1 3.036 3.512 13.037 1.00 0.00 H HETATM 5 H00 NON A 1 3.188 1.792 12.693 1.00 0.00 H HETATM 6 H00 NON A 1 0.756 3.077 14.042 1.00 0.00 H HETATM 7 H00 NON A 1 1.006 1.348 13.837 1.00 0.00 H HETATM 8 H00 NON A 1 2.881 3.192 15.422 1.00 0.00 H HETATM 9 H00 NON A 1 2.974 1.435 15.373 1.00 0.00 H HETATM 10 H00 NON A 1 0.626 3.053 16.519 1.00 0.00 H HETATM 11 H00 NON A 1 0.744 1.297 16.533 1.00 0.00 H HETATM 12 H00 NON A 1 2.697 3.207 17.915 1.00 0.00 H HETATM 13 H00 NON A 1 2.826 1.456 17.942 1.00 0.00 H HETATM 14 H00 NON A 1 0.474 3.082 19.110 1.00 0.00 H HETATM 15 H00 NON A 1 0.610 1.313 19.158 1.00 0.00 H HETATM 16 H00 NON A 1 1.774 2.317 20.045 1.00 0.00 H HETATM 17 C00 NON A 1 2.037 0.607 8.669 1.00 0.00 C HETATM 18 C00 NON A 1 0.150 -1.844 8.649 1.00 0.00 C HETATM 19 C00 NON A 1 -0.282 1.873 5.558 1.00 0.00 C HETATM 20 C00 NON A 1 -1.894 -0.581 5.569 1.00 0.00 C HETATM 21 C00 NON A 1 1.894 0.584 2.265 1.00 0.00 C HETATM 22 C00 NON A 1 0.284 -1.864 2.265 1.00 0.00 C HETATM 23 C00 NON A 1 -0.284 1.864 -1.056 1.00 0.00 C HETATM 24 C00 NON A 1 -1.894 -0.584 -1.056 1.00 0.00 C HETATM 25 C00 NON A 1 1.893 0.587 -4.349 1.00 0.00 C HETATM 26 C00 NON A 1 0.287 -1.871 -4.349 1.00 0.00 C HETATM 27 C00 NON A 1 -0.157 1.860 -7.495 1.00 0.00 C HETATM 28 C00 NON A 1 -2.029 -0.597 -7.488 1.00 0.00 C HETATM 29 C00 NON A 1 1.712 2.798 11.506 1.00 0.00 C HETATM 30 C00 NON A 1 2.452 2.602 12.817 1.00 0.00 C HETATM 31 C00 NON A 1 1.538 2.302 14.003 1.00 0.00 C HETATM 32 C00 NON A 1 2.265 2.279 15.347 1.00 0.00 C HETATM 33 C00 NON A 1 1.348 2.220 16.566 1.00 0.00 C HETATM 34 C00 NON A 1 2.097 2.282 17.890 1.00 0.00 C HETATM 35 C00 NON A 1 1.190 2.248 19.116 1.00 0.00 C HETATM 36 Fe00 NON A 1 -0.628 -0.149 8.846 1.00 0.00 Fe HETATM 37 Fe00 NON A 1 -1.532 2.296 8.882 1.00 0.00 Fe HETATM 38 Fe00 NON A 1 0.711 1.534 7.774 1.00 0.00 Fe HETATM 39 Fe00 NON A 1 1.481 -0.910 7.768 1.00 0.00 Fe HETATM 40 Fe00 NON A 1 -1.475 0.888 6.792 1.00 0.00 Fe HETATM 41 Fe00 NON A 1 -0.697 -1.567 6.792 1.00 0.00 Fe HETATM 42 Fe00 NON A 1 1.487 -2.271 5.600 1.00 0.00 Fe HETATM 43 Fe00 NON A 1 0.694 0.180 5.604 1.00 0.00 Fe HETATM 44 Fe00 NON A 1 -0.729 -1.559 4.367 1.00 0.00 Fe HETATM 45 Fe00 NON A 1 -1.449 0.885 4.367 1.00 0.00 Fe HETATM 46 Fe00 NON A 1 1.451 -0.882 3.478 1.00 0.00 Fe HETATM 47 Fe00 NON A 1 0.727 1.565 3.478 1.00 0.00 Fe HETATM 48 Fe00 NON A 1 -0.697 -0.182 2.265 1.00 0.00 Fe HETATM 49 Fe00 NON A 1 -1.481 2.265 2.265 1.00 0.00 Fe HETATM 50 Fe00 NON A 1 0.728 1.563 1.056 1.00 0.00 Fe HETATM 51 Fe00 NON A 1 1.450 -0.885 1.056 1.00 0.00 Fe HETATM 52 Fe00 NON A 1 -1.450 0.885 0.153 1.00 0.00 Fe HETATM 53 Fe00 NON A 1 -0.728 -1.563 0.153 1.00 0.00 Fe HETATM 54 Fe00 NON A 1 1.481 -2.265 -1.056 1.00 0.00 Fe HETATM 55 Fe00 NON A 1 0.697 0.182 -1.056 1.00 0.00 Fe HETATM 56 Fe00 NON A 1 -0.728 -1.563 -2.265 1.00 0.00 Fe HETATM 57 Fe00 NON A 1 -1.450 0.885 -2.265 1.00 0.00 Fe HETATM 58 Fe00 NON A 1 1.450 -0.882 -3.158 1.00 0.00 Fe HETATM 59 Fe00 NON A 1 0.727 1.563 -3.157 1.00 0.00 Fe HETATM 60 Fe00 NON A 1 -0.696 -0.179 -4.407 1.00 0.00 Fe HETATM 61 Fe00 NON A 1 -1.483 2.271 -4.408 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 0.699 1.571 -5.590 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 1.476 -0.875 -5.588 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 -1.472 0.921 -6.589 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -0.707 -1.525 -6.586 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 1.536 -2.284 -7.664 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 0.640 0.168 -7.665 1.00 0.00 Fe TER 67 NON A 1 END HEADER UNKNOWN TITLE n-heptane dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 30.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.033333 0.00000 HETATM 1 H00 NON A 1 -1.774 3.525 10.568 1.00 0.00 H HETATM 2 H00 NON A 1 -2.779 2.081 10.320 1.00 0.00 H HETATM 3 H00 NON A 1 0.884 2.877 9.555 1.00 0.00 H HETATM 4 H00 NON A 1 -1.297 1.648 12.231 1.00 0.00 H HETATM 5 H00 NON A 1 0.130 2.180 11.361 1.00 0.00 H HETATM 6 H00 NON A 1 -1.493 -0.111 10.211 1.00 0.00 H HETATM 7 H00 NON A 1 0.289 0.257 10.070 1.00 0.00 H HETATM 8 H00 NON A 1 -1.161 -0.895 12.508 1.00 0.00 H HETATM 9 H00 NON A 1 0.561 -0.501 12.447 1.00 0.00 H HETATM 10 H00 NON A 1 -0.797 -2.400 10.452 1.00 0.00 H HETATM 11 H00 NON A 1 0.923 -2.096 10.595 1.00 0.00 H HETATM 12 H00 NON A 1 -0.883 -3.580 12.574 1.00 0.00 H HETATM 13 H00 NON A 1 0.769 -3.121 12.982 1.00 0.00 H HETATM 14 H00 NON A 1 -0.018 -4.852 10.554 1.00 0.00 H HETATM 15 H00 NON A 1 1.637 -4.436 10.999 1.00 0.00 H HETATM 16 H00 NON A 1 0.668 -5.486 12.063 1.00 0.00 H HETATM 17 C00 NON A 1 1.988 0.614 8.061 1.00 0.00 C HETATM 18 C00 NON A 1 2.014 -4.294 8.059 1.00 0.00 C HETATM 19 C00 NON A 1 -2.274 0.662 7.987 1.00 0.00 C HETATM 20 C00 NON A 1 -2.305 -4.311 8.054 1.00 0.00 C HETATM 21 C00 NON A 1 0.152 -1.850 8.003 1.00 0.00 C HETATM 22 C00 NON A 1 0.486 2.965 8.517 1.00 0.00 C HETATM 23 C00 NON A 1 -4.199 -1.831 8.096 1.00 0.00 C HETATM 24 C00 NON A 1 -4.246 3.038 8.066 1.00 0.00 C HETATM 25 C00 NON A 1 -0.281 1.872 4.949 1.00 0.00 C HETATM 26 C00 NON A 1 -0.287 -3.025 4.944 1.00 0.00 C HETATM 27 C00 NON A 1 4.072 1.874 4.947 1.00 0.00 C HETATM 28 C00 NON A 1 4.070 -3.023 4.938 1.00 0.00 C HETATM 29 C00 NON A 1 -1.895 -0.582 4.943 1.00 0.00 C HETATM 30 C00 NON A 1 -1.902 4.305 4.918 1.00 0.00 C HETATM 31 C00 NON A 1 2.463 -0.586 4.944 1.00 0.00 C HETATM 32 C00 NON A 1 2.457 4.312 4.928 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.661 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.661 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.661 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.661 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.661 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.661 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.661 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.661 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.661 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.661 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.661 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.661 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.661 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.661 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.661 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.661 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -1.745 2.461 10.292 1.00 0.00 C HETATM 66 C00 NON A 1 -0.839 1.675 11.224 1.00 0.00 C HETATM 67 C00 NON A 1 -0.590 0.236 10.764 1.00 0.00 C HETATM 68 C00 NON A 1 -0.295 -0.819 11.829 1.00 0.00 C HETATM 69 C00 NON A 1 0.001 -2.175 11.199 1.00 0.00 C HETATM 70 C00 NON A 1 0.106 -3.368 12.136 1.00 0.00 C HETATM 71 C00 NON A 1 0.632 -4.602 11.414 1.00 0.00 C HETATM 72 Fe00 NON A 1 -0.621 -0.159 8.269 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 -0.624 4.625 8.237 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 3.679 -0.157 8.245 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 3.697 4.731 8.243 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -1.420 2.317 8.281 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.524 -2.631 8.252 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 2.777 2.299 8.242 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.822 -2.614 8.236 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 0.696 1.597 7.146 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 0.705 -3.375 7.150 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -3.638 1.549 7.162 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -3.643 -3.359 7.206 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 1.461 -0.895 7.153 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.421 3.979 7.165 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -2.884 -0.900 7.193 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.889 3.958 7.202 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -1.455 0.872 6.174 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.477 -4.045 6.187 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 2.872 0.886 6.181 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.877 -4.023 6.181 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -0.714 -1.579 6.181 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.721 3.338 6.146 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 3.658 -1.572 6.189 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.640 3.332 6.181 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 1.485 -2.271 4.995 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.477 2.635 5.000 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -2.875 -2.268 5.015 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.875 2.625 5.005 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.694 0.178 4.993 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 0.692 -4.716 4.996 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.665 0.178 5.002 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -3.666 -4.712 5.016 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -0.728 -1.557 3.751 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.723 3.334 3.733 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 3.633 -1.556 3.755 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.634 3.338 3.753 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.453 0.892 3.750 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.455 -4.003 3.751 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.906 0.891 3.750 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.904 -4.004 3.749 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -0.697 -0.182 1.661 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -0.697 4.713 1.661 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 3.659 -0.182 1.661 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 3.659 4.713 1.661 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -1.481 2.265 1.661 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.481 -2.630 1.661 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 2.875 2.265 1.661 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.875 -2.630 1.661 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 0.728 1.563 0.451 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 -3.332 0.451 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -3.628 1.563 0.451 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 -3.332 0.451 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 1.450 -0.885 0.451 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.450 4.010 0.451 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -2.906 -0.885 0.451 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.906 4.010 0.451 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -1.450 0.885 -0.451 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.450 -4.010 -0.451 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 2.906 0.885 -0.451 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.906 -4.010 -0.451 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -0.728 -1.563 -0.451 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 3.332 -0.451 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 3.628 -1.563 -0.451 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 3.332 -0.451 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 1.481 -2.265 -1.661 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.481 2.630 -1.661 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -2.875 -2.265 -1.661 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.875 2.630 -1.661 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.697 0.182 -1.661 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.697 -4.713 -1.661 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.659 0.182 -1.661 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.659 -4.713 -1.661 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -1.482 2.270 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.482 -2.625 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 2.874 2.270 -5.014 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.874 -2.625 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 199 NON A 1 END HEADER UNKNOWN TITLE n-heptane dissociated 1x1 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 4.356 4.895 40.000 90.00 90.00 90.00 P 1 SCALE1 0.229568 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.204290 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.025000 0.00000 HETATM 1 H00 NON A 1 2.272 3.911 11.008 1.00 0.00 H HETATM 2 H00 NON A 1 1.157 2.558 10.808 1.00 0.00 H HETATM 3 H00 NON A 1 1.298 0.447 10.178 1.00 0.00 H HETATM 4 H00 NON A 1 3.727 2.767 12.431 1.00 0.00 H HETATM 5 H00 NON A 1 3.144 1.161 12.022 1.00 0.00 H HETATM 6 H00 NON A 1 1.225 3.196 13.251 1.00 0.00 H HETATM 7 H00 NON A 1 1.097 1.442 13.228 1.00 0.00 H HETATM 8 H00 NON A 1 3.113 3.100 14.838 1.00 0.00 H HETATM 9 H00 NON A 1 3.086 1.339 14.817 1.00 0.00 H HETATM 10 H00 NON A 1 0.756 3.088 15.795 1.00 0.00 H HETATM 11 H00 NON A 1 0.807 1.329 15.829 1.00 0.00 H HETATM 12 H00 NON A 1 2.742 3.187 17.310 1.00 0.00 H HETATM 13 H00 NON A 1 2.829 1.433 17.330 1.00 0.00 H HETATM 14 H00 NON A 1 0.479 3.082 18.467 1.00 0.00 H HETATM 15 H00 NON A 1 0.604 1.314 18.510 1.00 0.00 H HETATM 16 H00 NON A 1 1.766 2.302 19.404 1.00 0.00 H HETATM 17 C00 NON A 1 1.707 0.604 9.154 1.00 0.00 C HETATM 18 C00 NON A 1 0.039 -1.769 8.624 1.00 0.00 C HETATM 19 C00 NON A 1 -0.300 1.901 5.582 1.00 0.00 C HETATM 20 C00 NON A 1 -1.896 -0.545 5.586 1.00 0.00 C HETATM 21 C00 NON A 1 1.894 0.584 2.265 1.00 0.00 C HETATM 22 C00 NON A 1 0.284 -1.864 2.265 1.00 0.00 C HETATM 23 C00 NON A 1 -0.284 1.864 -1.056 1.00 0.00 C HETATM 24 C00 NON A 1 -1.894 -0.584 -1.056 1.00 0.00 C HETATM 25 C00 NON A 1 1.892 0.587 -4.349 1.00 0.00 C HETATM 26 C00 NON A 1 0.287 -1.871 -4.349 1.00 0.00 C HETATM 27 C00 NON A 1 -0.157 1.860 -7.495 1.00 0.00 C HETATM 28 C00 NON A 1 -2.028 -0.598 -7.489 1.00 0.00 C HETATM 29 C00 NON A 1 2.222 2.817 10.913 1.00 0.00 C HETATM 30 C00 NON A 1 2.821 2.208 12.167 1.00 0.00 C HETATM 31 C00 NON A 1 1.817 2.269 13.340 1.00 0.00 C HETATM 32 C00 NON A 1 2.443 2.231 14.730 1.00 0.00 C HETATM 33 C00 NON A 1 1.442 2.230 15.893 1.00 0.00 C HETATM 34 C00 NON A 1 2.122 2.276 17.260 1.00 0.00 C HETATM 35 C00 NON A 1 1.190 2.244 18.468 1.00 0.00 C HETATM 36 Fe00 NON A 1 -0.774 -0.065 8.847 1.00 0.00 Fe HETATM 37 Fe00 NON A 1 -1.591 2.317 8.994 1.00 0.00 Fe HETATM 38 Fe00 NON A 1 0.727 1.592 7.816 1.00 0.00 Fe HETATM 39 Fe00 NON A 1 1.417 -0.815 7.808 1.00 0.00 Fe HETATM 40 Fe00 NON A 1 -1.470 0.925 6.801 1.00 0.00 Fe HETATM 41 Fe00 NON A 1 -0.758 -1.547 6.815 1.00 0.00 Fe HETATM 42 Fe00 NON A 1 1.465 -2.235 5.627 1.00 0.00 Fe HETATM 43 Fe00 NON A 1 0.689 0.209 5.625 1.00 0.00 Fe HETATM 44 Fe00 NON A 1 -0.737 -1.543 4.381 1.00 0.00 Fe HETATM 45 Fe00 NON A 1 -1.455 0.901 4.372 1.00 0.00 Fe HETATM 46 Fe00 NON A 1 1.451 -0.882 3.478 1.00 0.00 Fe HETATM 47 Fe00 NON A 1 0.727 1.565 3.478 1.00 0.00 Fe HETATM 48 Fe00 NON A 1 -0.697 -0.182 2.265 1.00 0.00 Fe HETATM 49 Fe00 NON A 1 -1.481 2.265 2.265 1.00 0.00 Fe HETATM 50 Fe00 NON A 1 0.728 1.563 1.056 1.00 0.00 Fe HETATM 51 Fe00 NON A 1 1.450 -0.885 1.056 1.00 0.00 Fe HETATM 52 Fe00 NON A 1 -1.450 0.885 0.153 1.00 0.00 Fe HETATM 53 Fe00 NON A 1 -0.728 -1.563 0.153 1.00 0.00 Fe HETATM 54 Fe00 NON A 1 1.481 -2.265 -1.056 1.00 0.00 Fe HETATM 55 Fe00 NON A 1 0.697 0.182 -1.056 1.00 0.00 Fe HETATM 56 Fe00 NON A 1 -0.728 -1.563 -2.265 1.00 0.00 Fe HETATM 57 Fe00 NON A 1 -1.450 0.885 -2.265 1.00 0.00 Fe HETATM 58 Fe00 NON A 1 1.450 -0.882 -3.158 1.00 0.00 Fe HETATM 59 Fe00 NON A 1 0.727 1.563 -3.157 1.00 0.00 Fe HETATM 60 Fe00 NON A 1 -0.696 -0.179 -4.407 1.00 0.00 Fe HETATM 61 Fe00 NON A 1 -1.483 2.271 -4.408 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 0.699 1.571 -5.590 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 1.476 -0.875 -5.588 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 -1.472 0.921 -6.589 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -0.707 -1.525 -6.586 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 1.536 -2.284 -7.664 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 0.640 0.168 -7.665 1.00 0.00 Fe TER 67 NON A 1 END HEADER UNKNOWN TITLE n-heptane S-2 configuration AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 30.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.033333 0.00000 HETATM 1 H00 NON A 1 -1.966 3.571 11.725 1.00 0.00 H HETATM 2 H00 NON A 1 -2.713 2.147 10.969 1.00 0.00 H HETATM 3 H00 NON A 1 -1.260 2.919 10.256 1.00 0.00 H HETATM 4 H00 NON A 1 -1.372 1.411 12.940 1.00 0.00 H HETATM 5 H00 NON A 1 0.060 2.229 12.333 1.00 0.00 H HETATM 6 H00 NON A 1 -1.273 0.203 10.514 1.00 0.00 H HETATM 7 H00 NON A 1 0.453 0.598 10.659 1.00 0.00 H HETATM 8 H00 NON A 1 -1.212 -0.960 12.718 1.00 0.00 H HETATM 9 H00 NON A 1 0.527 -0.672 12.836 1.00 0.00 H HETATM 10 H00 NON A 1 -0.850 -2.200 10.550 1.00 0.00 H HETATM 11 H00 NON A 1 0.879 -1.926 10.688 1.00 0.00 H HETATM 12 H00 NON A 1 -0.866 -3.636 12.537 1.00 0.00 H HETATM 13 H00 NON A 1 0.795 -3.207 12.933 1.00 0.00 H HETATM 14 H00 NON A 1 -0.072 -4.706 10.386 1.00 0.00 H HETATM 15 H00 NON A 1 1.595 -4.263 10.768 1.00 0.00 H HETATM 16 H00 NON A 1 0.737 -5.450 11.778 1.00 0.00 H HETATM 17 C00 NON A 1 2.059 0.608 8.088 1.00 0.00 C HETATM 18 C00 NON A 1 2.066 -4.283 8.067 1.00 0.00 C HETATM 19 C00 NON A 1 -2.292 0.616 8.051 1.00 0.00 C HETATM 20 C00 NON A 1 -2.293 -4.288 8.072 1.00 0.00 C HETATM 21 C00 NON A 1 0.199 -1.842 8.032 1.00 0.00 C HETATM 22 C00 NON A 1 0.215 3.052 8.054 1.00 0.00 C HETATM 23 C00 NON A 1 -4.140 -1.850 8.100 1.00 0.00 C HETATM 24 C00 NON A 1 -4.144 3.045 8.094 1.00 0.00 C HETATM 25 C00 NON A 1 -0.272 1.872 4.926 1.00 0.00 C HETATM 26 C00 NON A 1 -0.271 -3.022 4.927 1.00 0.00 C HETATM 27 C00 NON A 1 4.086 1.873 4.922 1.00 0.00 C HETATM 28 C00 NON A 1 4.087 -3.022 4.919 1.00 0.00 C HETATM 29 C00 NON A 1 -1.882 -0.587 4.953 1.00 0.00 C HETATM 30 C00 NON A 1 -1.882 4.307 4.953 1.00 0.00 C HETATM 31 C00 NON A 1 2.473 -0.587 4.952 1.00 0.00 C HETATM 32 C00 NON A 1 2.472 4.307 4.952 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.661 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.661 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.661 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.661 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.661 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.661 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.661 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.661 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.661 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.661 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.661 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.661 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.661 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.661 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.661 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.661 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -1.752 2.623 11.212 1.00 0.00 C HETATM 66 C00 NON A 1 -0.848 1.696 12.012 1.00 0.00 C HETATM 67 C00 NON A 1 -0.465 0.421 11.247 1.00 0.00 C HETATM 68 C00 NON A 1 -0.296 -0.823 12.115 1.00 0.00 C HETATM 69 C00 NON A 1 -0.031 -2.077 11.294 1.00 0.00 C HETATM 70 C00 NON A 1 0.105 -3.368 12.088 1.00 0.00 C HETATM 71 C00 NON A 1 0.627 -4.507 11.227 1.00 0.00 C HETATM 72 Fe00 NON A 1 -0.607 -0.159 8.254 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 -0.601 4.735 8.243 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 3.740 -0.173 8.243 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 3.743 4.724 8.241 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -1.491 2.300 8.252 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.490 -2.608 8.250 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 2.873 2.284 8.242 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.875 -2.607 8.235 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 0.752 1.534 7.183 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 0.754 -3.359 7.169 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -3.609 1.540 7.184 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -3.606 -3.357 7.190 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 1.508 -0.901 7.169 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.511 3.992 7.165 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -2.853 -0.908 7.182 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.854 3.989 7.177 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -1.447 0.879 6.188 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.448 -4.017 6.187 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 2.912 0.880 6.182 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.916 -4.015 6.178 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -0.673 -1.573 6.183 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.668 3.323 6.186 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 3.688 -1.571 6.183 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.686 3.322 6.182 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 1.501 -2.270 5.002 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.500 2.624 5.002 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -2.856 -2.269 5.009 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.856 2.625 5.008 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.709 0.183 5.007 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 0.709 -4.712 5.004 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.645 0.184 5.008 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -3.645 -4.710 5.008 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -0.720 -1.554 3.750 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.720 3.341 3.751 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 3.637 -1.552 3.749 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.637 3.343 3.749 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.450 0.887 3.755 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.450 -4.008 3.755 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.906 0.887 3.753 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.906 -4.008 3.751 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -0.697 -0.182 1.661 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -0.697 4.713 1.661 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 3.659 -0.182 1.661 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 3.659 4.713 1.661 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -1.481 2.265 1.661 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.481 -2.630 1.661 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 2.875 2.265 1.661 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.875 -2.630 1.661 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 0.728 1.563 0.451 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 -3.332 0.451 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -3.628 1.563 0.451 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 -3.332 0.451 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 1.450 -0.885 0.451 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.450 4.010 0.451 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -2.906 -0.885 0.451 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.906 4.010 0.451 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -1.450 0.885 -0.451 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.450 -4.010 -0.451 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 2.906 0.885 -0.451 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.906 -4.010 -0.451 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -0.728 -1.563 -0.451 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 3.332 -0.451 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 3.628 -1.563 -0.451 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 3.332 -0.451 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 1.481 -2.265 -1.661 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.481 2.630 -1.661 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -2.875 -2.265 -1.661 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.875 2.630 -1.661 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.697 0.182 -1.661 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.697 -4.713 -1.661 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.659 0.182 -1.661 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.659 -4.713 -1.661 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -1.482 2.270 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.482 -2.625 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 2.874 2.270 -5.014 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.874 -2.625 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 199 NON A 1 END HEADER UNKNOWN TITLE n-heptane S-3 configuration AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.754 2.769 10.038 1.00 0.00 H HETATM 2 H00 NON A 1 0.398 3.159 11.080 1.00 0.00 H HETATM 3 H00 NON A 1 0.730 1.459 10.690 1.00 0.00 H HETATM 4 H00 NON A 1 2.730 3.250 12.201 1.00 0.00 H HETATM 5 H00 NON A 1 2.819 1.496 12.022 1.00 0.00 H HETATM 6 H00 NON A 1 0.485 2.915 13.405 1.00 0.00 H HETATM 7 H00 NON A 1 0.833 1.190 13.441 1.00 0.00 H HETATM 8 H00 NON A 1 2.583 3.372 14.704 1.00 0.00 H HETATM 9 H00 NON A 1 2.909 1.640 14.787 1.00 0.00 H HETATM 10 H00 NON A 1 0.388 3.021 15.879 1.00 0.00 H HETATM 11 H00 NON A 1 0.695 1.286 15.941 1.00 0.00 H HETATM 12 H00 NON A 1 2.379 3.448 17.330 1.00 0.00 H HETATM 13 H00 NON A 1 2.751 1.729 17.352 1.00 0.00 H HETATM 14 H00 NON A 1 0.165 2.980 18.480 1.00 0.00 H HETATM 15 H00 NON A 1 0.548 1.251 18.495 1.00 0.00 H HETATM 16 H00 NON A 1 1.529 2.382 19.444 1.00 0.00 H HETATM 17 C00 NON A 1 1.968 0.601 8.072 1.00 0.00 C HETATM 18 C00 NON A 1 1.966 -4.299 8.088 1.00 0.00 C HETATM 19 C00 NON A 1 -2.379 0.597 8.096 1.00 0.00 C HETATM 20 C00 NON A 1 -2.382 -4.294 8.095 1.00 0.00 C HETATM 21 C00 NON A 1 0.127 -1.857 8.088 1.00 0.00 C HETATM 22 C00 NON A 1 0.111 3.043 8.033 1.00 0.00 C HETATM 23 C00 NON A 1 -4.237 -1.859 8.094 1.00 0.00 C HETATM 24 C00 NON A 1 -4.235 3.036 8.097 1.00 0.00 C HETATM 25 C00 NON A 1 -0.294 1.864 4.972 1.00 0.00 C HETATM 26 C00 NON A 1 -0.296 -3.029 4.971 1.00 0.00 C HETATM 27 C00 NON A 1 4.058 1.865 4.971 1.00 0.00 C HETATM 28 C00 NON A 1 4.061 -3.029 4.967 1.00 0.00 C HETATM 29 C00 NON A 1 -1.908 -0.589 4.922 1.00 0.00 C HETATM 30 C00 NON A 1 -1.911 4.307 4.916 1.00 0.00 C HETATM 31 C00 NON A 1 2.451 -0.589 4.943 1.00 0.00 C HETATM 32 C00 NON A 1 2.450 4.306 4.949 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 1.201 2.422 10.935 1.00 0.00 C HETATM 66 C00 NON A 1 2.114 2.337 12.141 1.00 0.00 C HETATM 67 C00 NON A 1 1.313 2.184 13.427 1.00 0.00 C HETATM 68 C00 NON A 1 2.094 2.383 14.720 1.00 0.00 C HETATM 69 C00 NON A 1 1.196 2.270 15.953 1.00 0.00 C HETATM 70 C00 NON A 1 1.916 2.447 17.289 1.00 0.00 C HETATM 71 C00 NON A 1 0.994 2.258 18.493 1.00 0.00 C HETATM 72 Fe00 NON A 1 -0.684 -0.173 8.242 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 -0.688 4.724 8.238 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 3.657 -0.177 8.254 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 3.661 4.720 8.252 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -1.561 2.271 8.244 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.558 -2.621 8.247 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 2.789 2.274 8.261 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.789 -2.625 8.247 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 0.677 1.529 7.147 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 0.677 -3.363 7.171 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -3.681 1.527 7.192 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -3.678 -3.364 7.183 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 1.430 -0.921 7.187 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.432 3.980 7.168 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -2.927 -0.919 7.202 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.927 3.976 7.203 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -1.512 0.865 6.188 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.511 -4.027 6.186 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 2.852 0.870 6.191 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.852 -4.023 6.190 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -0.730 -1.569 6.189 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.736 3.326 6.179 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 3.631 -1.573 6.194 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.632 3.321 6.198 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 1.471 -2.270 5.006 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.473 2.624 5.000 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -2.887 -2.268 5.013 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.891 2.626 5.015 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.681 0.173 5.000 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 0.680 -4.719 5.000 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.676 0.177 5.012 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -3.677 -4.720 5.013 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -0.726 -1.565 3.756 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.726 3.329 3.754 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 3.629 -1.562 3.758 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.628 3.333 3.762 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.455 0.893 3.757 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.456 -4.002 3.754 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.902 0.889 3.758 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.900 -4.008 3.758 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 199 NON A 1 END HEADER UNKNOWN TITLE Isooctane lowest minimum 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.693 2.242 12.252 1.00 0.00 H HETATM 2 H00 NON A 1 -2.726 -0.930 12.176 1.00 0.00 H HETATM 3 H00 NON A 1 -2.191 -0.750 10.492 1.00 0.00 H HETATM 4 H00 NON A 1 -1.446 -1.980 11.534 1.00 0.00 H HETATM 5 H00 NON A 1 -2.331 1.573 12.477 1.00 0.00 H HETATM 6 H00 NON A 1 -1.660 1.753 10.844 1.00 0.00 H HETATM 7 H00 NON A 1 0.272 0.477 13.856 1.00 0.00 H HETATM 8 H00 NON A 1 -1.365 -0.170 14.048 1.00 0.00 H HETATM 9 H00 NON A 1 -0.056 -1.246 13.547 1.00 0.00 H HETATM 10 H00 NON A 1 0.754 1.110 10.829 1.00 0.00 H HETATM 11 H00 NON A 1 0.044 -0.291 10.035 1.00 0.00 H HETATM 12 H00 NON A 1 2.263 -0.618 10.278 1.00 0.00 H HETATM 13 H00 NON A 1 2.265 -0.211 13.314 1.00 0.00 H HETATM 14 H00 NON A 1 2.788 0.954 12.079 1.00 0.00 H HETATM 15 H00 NON A 1 3.634 -0.594 12.255 1.00 0.00 H HETATM 16 H00 NON A 1 0.896 -2.663 10.612 1.00 0.00 H HETATM 17 H00 NON A 1 2.507 -2.765 11.344 1.00 0.00 H HETATM 18 H00 NON A 1 1.090 -2.529 12.372 1.00 0.00 H HETATM 19 C00 NON A 1 2.074 0.601 8.059 1.00 0.00 C HETATM 20 C00 NON A 1 2.069 -4.294 8.097 1.00 0.00 C HETATM 21 C00 NON A 1 -2.286 0.601 8.073 1.00 0.00 C HETATM 22 C00 NON A 1 -2.289 -4.300 8.096 1.00 0.00 C HETATM 23 C00 NON A 1 0.211 -1.853 8.055 1.00 0.00 C HETATM 24 C00 NON A 1 0.225 3.032 8.102 1.00 0.00 C HETATM 25 C00 NON A 1 -4.124 -1.861 8.104 1.00 0.00 C HETATM 26 C00 NON A 1 -4.135 3.033 8.104 1.00 0.00 C HETATM 27 C00 NON A 1 -0.269 1.869 4.938 1.00 0.00 C HETATM 28 C00 NON A 1 -0.272 -3.028 4.943 1.00 0.00 C HETATM 29 C00 NON A 1 4.088 1.869 4.923 1.00 0.00 C HETATM 30 C00 NON A 1 4.087 -3.028 4.931 1.00 0.00 C HETATM 31 C00 NON A 1 -1.879 -0.594 4.978 1.00 0.00 C HETATM 32 C00 NON A 1 -1.880 4.302 4.979 1.00 0.00 C HETATM 33 C00 NON A 1 2.475 -0.595 4.978 1.00 0.00 C HETATM 34 C00 NON A 1 2.478 4.303 4.976 1.00 0.00 C HETATM 35 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 -1.406 1.490 11.888 1.00 0.00 C HETATM 68 C00 NON A 1 -0.799 0.079 11.968 1.00 0.00 C HETATM 69 C00 NON A 1 -1.847 -0.957 11.517 1.00 0.00 C HETATM 70 C00 NON A 1 0.440 0.074 11.018 1.00 0.00 C HETATM 71 C00 NON A 1 1.721 -0.743 11.240 1.00 0.00 C HETATM 72 C00 NON A 1 1.536 -2.252 11.405 1.00 0.00 C HETATM 73 C00 NON A 1 -0.455 -0.230 13.433 1.00 0.00 C HETATM 74 C00 NON A 1 2.646 -0.117 12.290 1.00 0.00 C HETATM 75 Fe00 NON A 1 -0.602 -0.176 8.249 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -0.605 4.712 8.258 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 3.750 -0.185 8.257 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 3.751 4.713 8.254 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -1.478 2.279 8.257 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -1.479 -2.623 8.247 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 2.881 2.275 8.251 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 2.889 -2.620 8.241 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 0.758 1.530 7.180 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 0.759 -3.374 7.195 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -3.602 1.526 7.197 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -3.598 -3.371 7.200 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 1.516 -0.916 7.160 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 1.513 3.980 7.190 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -2.845 -0.918 7.178 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -2.846 3.978 7.187 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -1.441 0.875 6.195 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -1.443 -4.025 6.198 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 2.922 0.873 6.188 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 2.916 -4.022 6.194 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -0.663 -1.579 6.193 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -0.660 3.319 6.197 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 3.698 -1.581 6.194 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 3.693 3.313 6.193 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 1.502 -2.279 5.005 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 1.503 2.621 5.008 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -2.853 -2.277 5.010 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -2.854 2.620 5.013 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 0.713 0.180 5.007 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 0.715 -4.716 5.013 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -3.641 0.180 5.009 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -3.643 -4.716 5.014 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -0.721 -1.557 3.759 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -0.720 3.340 3.759 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 3.635 -1.555 3.758 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 3.636 3.342 3.755 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -1.448 0.881 3.763 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -1.448 -4.014 3.763 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 2.906 0.880 3.759 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 2.907 -4.014 3.761 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 202 NON A 1 END HEADER UNKNOWN TITLE Isooctane dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 30.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.033333 0.00000 HETATM 1 H00 NON A 1 -1.147 2.580 10.942 1.00 0.00 H HETATM 2 H00 NON A 1 -2.985 -0.385 12.414 1.00 0.00 H HETATM 3 H00 NON A 1 -2.913 -0.666 10.667 1.00 0.00 H HETATM 4 H00 NON A 1 -1.899 -1.626 11.757 1.00 0.00 H HETATM 5 H00 NON A 1 -2.610 2.111 11.822 1.00 0.00 H HETATM 6 H00 NON A 1 -2.478 1.650 10.138 1.00 0.00 H HETATM 7 H00 NON A 1 0.133 1.472 12.889 1.00 0.00 H HETATM 8 H00 NON A 1 -1.442 1.001 13.567 1.00 0.00 H HETATM 9 H00 NON A 1 -0.190 -0.224 13.315 1.00 0.00 H HETATM 10 H00 NON A 1 0.444 1.058 10.244 1.00 0.00 H HETATM 11 H00 NON A 1 -1.452 -1.311 9.402 1.00 0.00 H HETATM 12 H00 NON A 1 1.529 -1.127 9.887 1.00 0.00 H HETATM 13 H00 NON A 1 1.938 -0.169 12.741 1.00 0.00 H HETATM 14 H00 NON A 1 2.440 0.725 11.291 1.00 0.00 H HETATM 15 H00 NON A 1 3.072 -0.904 11.592 1.00 0.00 H HETATM 16 H00 NON A 1 -0.121 -2.752 10.773 1.00 0.00 H HETATM 17 H00 NON A 1 1.505 -2.923 11.442 1.00 0.00 H HETATM 18 H00 NON A 1 0.222 -2.202 12.430 1.00 0.00 H HETATM 19 C00 NON A 1 2.070 0.608 8.050 1.00 0.00 C HETATM 20 C00 NON A 1 2.057 -4.283 8.082 1.00 0.00 C HETATM 21 C00 NON A 1 -2.227 0.581 8.017 1.00 0.00 C HETATM 22 C00 NON A 1 -2.285 -4.285 8.085 1.00 0.00 C HETATM 23 C00 NON A 1 0.169 -1.849 7.951 1.00 0.00 C HETATM 24 C00 NON A 1 0.198 3.045 8.070 1.00 0.00 C HETATM 25 C00 NON A 1 -4.142 -1.850 8.074 1.00 0.00 C HETATM 26 C00 NON A 1 -4.121 3.029 8.096 1.00 0.00 C HETATM 27 C00 NON A 1 -0.269 1.872 4.940 1.00 0.00 C HETATM 28 C00 NON A 1 -0.269 -3.032 4.924 1.00 0.00 C HETATM 29 C00 NON A 1 4.091 1.869 4.911 1.00 0.00 C HETATM 30 C00 NON A 1 4.084 -3.031 4.915 1.00 0.00 C HETATM 31 C00 NON A 1 -1.884 -0.593 4.974 1.00 0.00 C HETATM 32 C00 NON A 1 -1.877 4.302 4.965 1.00 0.00 C HETATM 33 C00 NON A 1 2.474 -0.589 4.946 1.00 0.00 C HETATM 34 C00 NON A 1 2.477 4.302 4.953 1.00 0.00 C HETATM 35 C00 NON A 1 1.894 0.584 1.661 1.00 0.00 C HETATM 36 C00 NON A 1 1.894 -4.311 1.661 1.00 0.00 C HETATM 37 C00 NON A 1 -2.462 0.584 1.661 1.00 0.00 C HETATM 38 C00 NON A 1 -2.462 -4.311 1.661 1.00 0.00 C HETATM 39 C00 NON A 1 0.284 -1.864 1.661 1.00 0.00 C HETATM 40 C00 NON A 1 0.284 3.031 1.661 1.00 0.00 C HETATM 41 C00 NON A 1 -4.072 -1.864 1.661 1.00 0.00 C HETATM 42 C00 NON A 1 -4.072 3.031 1.661 1.00 0.00 C HETATM 43 C00 NON A 1 -0.284 1.864 -1.661 1.00 0.00 C HETATM 44 C00 NON A 1 -0.284 -3.031 -1.661 1.00 0.00 C HETATM 45 C00 NON A 1 4.072 1.864 -1.661 1.00 0.00 C HETATM 46 C00 NON A 1 4.072 -3.031 -1.661 1.00 0.00 C HETATM 47 C00 NON A 1 -1.894 -0.584 -1.661 1.00 0.00 C HETATM 48 C00 NON A 1 -1.894 4.311 -1.661 1.00 0.00 C HETATM 49 C00 NON A 1 2.462 -0.584 -1.661 1.00 0.00 C HETATM 50 C00 NON A 1 2.462 4.311 -1.661 1.00 0.00 C HETATM 51 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 -1.886 1.772 11.066 1.00 0.00 C HETATM 68 C00 NON A 1 -1.211 0.451 11.474 1.00 0.00 C HETATM 69 C00 NON A 1 -2.306 -0.624 11.582 1.00 0.00 C HETATM 70 C00 NON A 1 -0.078 0.113 10.471 1.00 0.00 C HETATM 71 C00 NON A 1 1.033 -0.899 10.847 1.00 0.00 C HETATM 72 C00 NON A 1 0.628 -2.260 11.411 1.00 0.00 C HETATM 73 C00 NON A 1 -0.634 0.684 12.891 1.00 0.00 C HETATM 74 C00 NON A 1 2.175 -0.272 11.674 1.00 0.00 C HETATM 75 Fe00 NON A 1 -0.645 -0.259 8.505 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -0.598 4.736 8.251 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 3.742 -0.182 8.221 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 3.736 4.705 8.237 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -1.491 2.281 8.306 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -1.506 -2.603 8.291 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 2.883 2.277 8.237 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 2.867 -2.608 8.222 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 0.748 1.537 7.173 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 0.755 -3.375 7.147 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -3.589 1.520 7.202 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -3.602 -3.362 7.199 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 1.482 -0.884 7.146 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 1.507 3.982 7.181 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -2.851 -0.919 7.119 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -2.841 3.985 7.182 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -1.410 0.860 6.212 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -1.443 -4.022 6.188 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 2.921 0.879 6.175 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 2.922 -4.031 6.180 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -0.686 -1.598 6.167 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -0.671 3.314 6.195 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 3.679 -1.586 6.176 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 3.694 3.305 6.187 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 1.504 -2.278 4.993 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 1.502 2.620 5.007 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -2.860 -2.284 4.995 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -2.846 2.613 5.020 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 0.713 0.180 4.999 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 0.713 -4.723 5.004 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -3.642 0.183 5.004 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -3.643 -4.720 5.011 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -0.725 -1.555 3.749 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -0.719 3.338 3.753 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 3.637 -1.557 3.745 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 3.639 3.341 3.750 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -1.449 0.883 3.769 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -1.449 -4.012 3.753 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 2.905 0.887 3.748 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 2.907 -4.016 3.751 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.697 -0.182 1.661 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.697 4.713 1.661 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.659 -0.182 1.661 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.659 4.713 1.661 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -1.481 2.265 1.661 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.481 -2.630 1.661 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 2.875 2.265 1.661 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.875 -2.630 1.661 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 0.728 1.563 0.451 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 0.728 -3.332 0.451 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -3.628 1.563 0.451 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -3.628 -3.332 0.451 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 1.450 -0.885 0.451 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 1.450 4.010 0.451 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -2.906 -0.885 0.451 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -2.906 4.010 0.451 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -1.450 0.885 -0.451 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -1.450 -4.010 -0.451 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 2.906 0.885 -0.451 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 2.906 -4.010 -0.451 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -0.728 -1.563 -0.451 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -0.728 3.332 -0.451 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 3.628 -1.563 -0.451 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 3.628 3.332 -0.451 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 1.481 -2.265 -1.661 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 1.481 2.630 -1.661 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -2.875 -2.265 -1.661 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -2.875 2.630 -1.661 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 0.697 0.182 -1.661 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 0.697 -4.713 -1.661 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -3.659 0.182 -1.661 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -3.659 -4.713 -1.661 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -1.482 2.270 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.482 -2.625 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 2.874 2.270 -5.014 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.874 -2.625 -5.014 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 202 NON A 1 END HEADER UNKNOWN TITLE Isooctane S-4 configuration AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.993 -2.166 11.967 1.00 0.00 H HETATM 2 H00 NON A 1 -1.130 1.217 10.302 1.00 0.00 H HETATM 3 H00 NON A 1 -2.779 0.999 10.935 1.00 0.00 H HETATM 4 H00 NON A 1 -1.657 2.142 11.721 1.00 0.00 H HETATM 5 H00 NON A 1 -0.838 -1.323 10.414 1.00 0.00 H HETATM 6 H00 NON A 1 -2.441 -1.525 11.149 1.00 0.00 H HETATM 7 H00 NON A 1 0.735 -0.558 12.958 1.00 0.00 H HETATM 8 H00 NON A 1 0.813 0.193 11.354 1.00 0.00 H HETATM 9 H00 NON A 1 0.530 1.199 12.786 1.00 0.00 H HETATM 10 H00 NON A 1 -1.994 -1.137 13.767 1.00 0.00 H HETATM 11 H00 NON A 1 -3.123 -0.003 13.065 1.00 0.00 H HETATM 12 H00 NON A 1 -2.835 0.694 15.206 1.00 0.00 H HETATM 13 H00 NON A 1 0.213 0.379 15.123 1.00 0.00 H HETATM 14 H00 NON A 1 -0.937 -0.747 15.861 1.00 0.00 H HETATM 15 H00 NON A 1 -0.755 0.899 16.506 1.00 0.00 H HETATM 16 H00 NON A 1 -2.558 2.663 13.700 1.00 0.00 H HETATM 17 H00 NON A 1 -1.799 2.883 15.281 1.00 0.00 H HETATM 18 H00 NON A 1 -0.790 2.549 13.867 1.00 0.00 H HETATM 19 C00 NON A 1 2.068 0.596 8.103 1.00 0.00 C HETATM 20 C00 NON A 1 2.071 -4.298 8.098 1.00 0.00 C HETATM 21 C00 NON A 1 -2.286 0.594 8.016 1.00 0.00 C HETATM 22 C00 NON A 1 -2.291 -4.299 8.091 1.00 0.00 C HETATM 23 C00 NON A 1 0.230 -1.864 8.073 1.00 0.00 C HETATM 24 C00 NON A 1 0.222 3.033 8.092 1.00 0.00 C HETATM 25 C00 NON A 1 -4.130 -1.862 8.105 1.00 0.00 C HETATM 26 C00 NON A 1 -4.131 3.029 8.109 1.00 0.00 C HETATM 27 C00 NON A 1 -0.267 1.867 4.921 1.00 0.00 C HETATM 28 C00 NON A 1 -0.269 -3.032 4.926 1.00 0.00 C HETATM 29 C00 NON A 1 4.086 1.868 4.941 1.00 0.00 C HETATM 30 C00 NON A 1 4.085 -3.029 4.934 1.00 0.00 C HETATM 31 C00 NON A 1 -1.880 -0.598 4.973 1.00 0.00 C HETATM 32 C00 NON A 1 -1.878 4.300 4.978 1.00 0.00 C HETATM 33 C00 NON A 1 2.477 -0.595 4.979 1.00 0.00 C HETATM 34 C00 NON A 1 2.477 4.301 4.979 1.00 0.00 C HETATM 35 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 -1.385 -1.327 11.377 1.00 0.00 C HETATM 68 C00 NON A 1 -1.210 0.013 12.115 1.00 0.00 C HETATM 69 C00 NON A 1 -1.734 1.162 11.235 1.00 0.00 C HETATM 70 C00 NON A 1 -2.080 -0.101 13.406 1.00 0.00 C HETATM 71 C00 NON A 1 -1.892 0.806 14.645 1.00 0.00 C HETATM 72 C00 NON A 1 -1.748 2.300 14.347 1.00 0.00 C HETATM 73 C00 NON A 1 0.294 0.229 12.328 1.00 0.00 C HETATM 74 C00 NON A 1 -0.784 0.306 15.580 1.00 0.00 C HETATM 75 Fe00 NON A 1 -0.602 -0.188 8.226 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -0.609 4.707 8.255 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 3.752 -0.184 8.251 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 3.750 4.709 8.254 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -1.479 2.266 8.256 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -1.474 -2.624 8.248 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 2.885 2.270 8.258 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 2.884 -2.621 8.257 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 0.762 1.523 7.196 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 0.759 -3.379 7.197 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -3.609 1.529 7.179 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -3.599 -3.372 7.198 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 1.519 -0.915 7.181 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 1.514 3.977 7.187 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -2.849 -0.930 7.166 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -2.844 3.973 7.191 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -1.438 0.873 6.183 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -1.443 -4.026 6.195 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 2.914 0.872 6.194 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 2.917 -4.024 6.196 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -0.660 -1.590 6.190 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -0.658 3.313 6.195 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 3.694 -1.584 6.194 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 3.692 3.316 6.196 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 1.503 -2.278 5.009 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 1.503 2.618 5.013 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -2.855 -2.280 5.007 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -2.854 2.620 5.008 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 0.716 0.179 5.014 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 0.715 -4.718 5.013 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -3.644 0.177 5.005 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -3.641 -4.717 5.015 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -0.721 -1.557 3.755 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -0.720 3.341 3.755 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 3.635 -1.556 3.758 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 3.635 3.338 3.759 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -1.450 0.879 3.758 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -1.450 -4.016 3.761 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 2.907 0.881 3.762 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 2.908 -4.016 3.762 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 202 NON A 1 END HEADER UNKNOWN TITLE Toluene lowest minimum 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.488 5.465 10.790 1.00 0.00 H HETATM 2 H00 NON A 1 1.759 4.399 10.990 1.00 0.00 H HETATM 3 H00 NON A 1 -2.503 4.019 10.400 1.00 0.00 H HETATM 4 H00 NON A 1 1.973 1.940 11.033 1.00 0.00 H HETATM 5 H00 NON A 1 -2.301 1.561 10.678 1.00 0.00 H HETATM 6 H00 NON A 1 -0.964 -0.423 10.708 1.00 0.00 H HETATM 7 H00 NON A 1 0.367 -0.223 11.863 1.00 0.00 H HETATM 8 H00 NON A 1 0.748 -0.305 10.155 1.00 0.00 H HETATM 9 C00 NON A 1 2.062 0.599 8.071 1.00 0.00 C HETATM 10 C00 NON A 1 2.061 -4.310 8.094 1.00 0.00 C HETATM 11 C00 NON A 1 -2.278 0.595 8.053 1.00 0.00 C HETATM 12 C00 NON A 1 -2.273 -4.303 8.048 1.00 0.00 C HETATM 13 C00 NON A 1 0.221 -1.878 8.069 1.00 0.00 C HETATM 14 C00 NON A 1 0.154 3.019 7.935 1.00 0.00 C HETATM 15 C00 NON A 1 -4.140 -1.868 8.109 1.00 0.00 C HETATM 16 C00 NON A 1 -4.142 3.032 8.112 1.00 0.00 C HETATM 17 C00 NON A 1 -0.274 1.860 4.961 1.00 0.00 C HETATM 18 C00 NON A 1 -0.273 -3.033 4.935 1.00 0.00 C HETATM 19 C00 NON A 1 4.082 1.861 4.910 1.00 0.00 C HETATM 20 C00 NON A 1 4.089 -3.030 4.919 1.00 0.00 C HETATM 21 C00 NON A 1 -1.876 -0.596 4.986 1.00 0.00 C HETATM 22 C00 NON A 1 -1.890 4.297 4.974 1.00 0.00 C HETATM 23 C00 NON A 1 2.475 -0.598 4.974 1.00 0.00 C HETATM 24 C00 NON A 1 2.471 4.298 4.970 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 -0.363 4.404 10.575 1.00 0.00 C HETATM 58 C00 NON A 1 0.873 3.785 10.833 1.00 0.00 C HETATM 59 C00 NON A 1 -1.514 3.569 10.358 1.00 0.00 C HETATM 60 C00 NON A 1 -1.398 2.152 10.520 1.00 0.00 C HETATM 61 C00 NON A 1 0.997 2.400 10.870 1.00 0.00 C HETATM 62 C00 NON A 1 -0.127 1.569 10.749 1.00 0.00 C HETATM 63 C00 NON A 1 0.000 0.085 10.872 1.00 0.00 C HETATM 64 Fe00 NON A 1 -0.593 -0.198 8.249 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -0.622 4.668 8.396 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 3.738 -0.192 8.240 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 3.737 4.703 8.236 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -1.490 2.262 8.394 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -1.485 -2.625 8.244 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 2.868 2.272 8.252 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 2.872 -2.630 8.239 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 0.754 1.502 7.130 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 0.745 -3.397 7.198 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -3.597 1.534 7.214 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -3.607 -3.375 7.197 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 1.511 -0.924 7.170 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 1.499 3.978 7.159 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -2.850 -0.926 7.185 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -2.863 3.972 7.153 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -1.450 0.863 6.207 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.437 -4.038 6.203 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 2.925 0.864 6.184 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.915 -4.028 6.187 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -0.660 -1.593 6.193 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -0.701 3.301 6.197 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 3.689 -1.593 6.188 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.680 3.299 6.186 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 1.500 -2.285 5.008 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.499 2.613 4.991 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -2.850 -2.283 5.017 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.866 2.612 5.011 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 0.710 0.165 4.999 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.705 -4.725 5.009 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -3.645 0.173 5.011 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.647 -4.719 5.007 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -0.724 -1.559 3.756 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.725 3.331 3.764 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 3.633 -1.557 3.753 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.634 3.342 3.751 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -1.444 0.880 3.769 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.452 -4.018 3.764 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 2.905 0.875 3.756 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.904 -4.015 3.757 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 191 NON A 1 END HEADER UNKNOWN TITLE Toluene vertical configuration 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.412 -3.003 13.892 1.00 0.00 H HETATM 2 H00 NON A 1 -1.056 -2.865 11.411 1.00 0.00 H HETATM 3 H00 NON A 1 -1.708 -0.907 15.197 1.00 0.00 H HETATM 4 H00 NON A 1 -1.005 -0.678 10.300 1.00 0.00 H HETATM 5 H00 NON A 1 -1.669 1.294 14.061 1.00 0.00 H HETATM 6 H00 NON A 1 -1.592 2.622 12.042 1.00 0.00 H HETATM 7 H00 NON A 1 -0.227 2.018 11.073 1.00 0.00 H HETATM 8 H00 NON A 1 -1.898 1.803 10.498 1.00 0.00 H HETATM 9 C00 NON A 1 2.066 0.594 8.100 1.00 0.00 C HETATM 10 C00 NON A 1 2.069 -4.299 8.097 1.00 0.00 C HETATM 11 C00 NON A 1 -2.288 0.592 8.063 1.00 0.00 C HETATM 12 C00 NON A 1 -2.295 -4.301 8.094 1.00 0.00 C HETATM 13 C00 NON A 1 0.223 -1.869 8.085 1.00 0.00 C HETATM 14 C00 NON A 1 0.219 3.034 8.092 1.00 0.00 C HETATM 15 C00 NON A 1 -4.134 -1.865 8.102 1.00 0.00 C HETATM 16 C00 NON A 1 -4.134 3.029 8.106 1.00 0.00 C HETATM 17 C00 NON A 1 -0.269 1.865 4.935 1.00 0.00 C HETATM 18 C00 NON A 1 -0.270 -3.031 4.929 1.00 0.00 C HETATM 19 C00 NON A 1 4.086 1.866 4.940 1.00 0.00 C HETATM 20 C00 NON A 1 4.085 -3.030 4.938 1.00 0.00 C HETATM 21 C00 NON A 1 -1.879 -0.596 4.978 1.00 0.00 C HETATM 22 C00 NON A 1 -1.880 4.299 4.976 1.00 0.00 C HETATM 23 C00 NON A 1 2.476 -0.596 4.979 1.00 0.00 C HETATM 24 C00 NON A 1 2.475 4.300 4.980 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 -1.382 -2.036 13.389 1.00 0.00 C HETATM 58 C00 NON A 1 -1.187 -1.958 12.008 1.00 0.00 C HETATM 59 C00 NON A 1 -1.553 -0.858 14.119 1.00 0.00 C HETATM 60 C00 NON A 1 -1.535 0.381 13.479 1.00 0.00 C HETATM 61 C00 NON A 1 -1.163 -0.716 11.389 1.00 0.00 C HETATM 62 C00 NON A 1 -1.333 0.473 12.099 1.00 0.00 C HETATM 63 C00 NON A 1 -1.254 1.799 11.401 1.00 0.00 C HETATM 64 Fe00 NON A 1 -0.603 -0.191 8.241 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -0.610 4.710 8.254 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 3.751 -0.185 8.254 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 3.749 4.709 8.255 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -1.482 2.269 8.265 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -1.479 -2.629 8.238 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 2.882 2.270 8.256 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 2.880 -2.621 8.255 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 0.758 1.522 7.199 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 0.757 -3.379 7.199 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -3.603 1.524 7.192 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -3.602 -3.374 7.195 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 1.513 -0.919 7.184 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 1.512 3.976 7.186 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -2.850 -0.925 7.177 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -2.846 3.973 7.191 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -1.441 0.871 6.196 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.445 -4.026 6.192 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 2.913 0.870 6.197 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.913 -4.024 6.196 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -0.661 -1.587 6.193 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -0.663 3.311 6.199 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 3.692 -1.583 6.196 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.692 3.314 6.197 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 1.502 -2.278 5.012 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.501 2.617 5.012 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -2.855 -2.278 5.009 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.854 2.618 5.011 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 0.714 0.177 5.014 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.712 -4.719 5.013 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -3.644 0.177 5.010 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.643 -4.718 5.013 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -0.722 -1.557 3.757 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.720 3.337 3.759 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 3.634 -1.558 3.759 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.635 3.338 3.760 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -1.449 0.879 3.763 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.450 -4.017 3.760 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 2.908 0.880 3.763 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.908 -4.016 3.763 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 191 NON A 1 END HEADER UNKNOWN TITLE Toluene flat stacked 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.574 5.601 10.746 1.00 0.00 H HETATM 2 H00 NON A 1 1.670 4.530 10.989 1.00 0.00 H HETATM 3 H00 NON A 1 -2.580 4.178 10.318 1.00 0.00 H HETATM 4 H00 NON A 1 1.850 2.058 11.031 1.00 0.00 H HETATM 5 H00 NON A 1 -2.427 1.724 10.672 1.00 0.00 H HETATM 6 H00 NON A 1 -0.952 -0.327 10.450 1.00 0.00 H HETATM 7 H00 NON A 1 -0.067 -0.045 11.944 1.00 0.00 H HETATM 8 H00 NON A 1 0.842 -0.127 10.434 1.00 0.00 H HETATM 9 H00 NON A 1 -1.671 4.947 13.816 1.00 0.00 H HETATM 10 H00 NON A 1 0.767 5.288 14.150 1.00 0.00 H HETATM 11 H00 NON A 1 -2.603 2.640 13.816 1.00 0.00 H HETATM 12 H00 NON A 1 2.268 3.340 14.438 1.00 0.00 H HETATM 13 H00 NON A 1 -1.098 0.697 14.101 1.00 0.00 H HETATM 14 H00 NON A 1 1.097 -0.245 14.453 1.00 0.00 H HETATM 15 H00 NON A 1 2.366 0.797 15.135 1.00 0.00 H HETATM 16 H00 NON A 1 2.202 0.635 13.378 1.00 0.00 H HETATM 17 C00 NON A 1 2.055 0.612 8.089 1.00 0.00 C HETATM 18 C00 NON A 1 2.058 -4.298 8.095 1.00 0.00 C HETATM 19 C00 NON A 1 -2.280 0.610 8.056 1.00 0.00 C HETATM 20 C00 NON A 1 -2.275 -4.287 8.019 1.00 0.00 C HETATM 21 C00 NON A 1 0.216 -1.865 8.084 1.00 0.00 C HETATM 22 C00 NON A 1 0.143 3.037 7.937 1.00 0.00 C HETATM 23 C00 NON A 1 -4.142 -1.857 8.113 1.00 0.00 C HETATM 24 C00 NON A 1 -4.142 3.045 8.107 1.00 0.00 C HETATM 25 C00 NON A 1 -0.276 1.865 4.963 1.00 0.00 C HETATM 26 C00 NON A 1 -0.274 -3.025 4.943 1.00 0.00 C HETATM 27 C00 NON A 1 4.080 1.866 4.919 1.00 0.00 C HETATM 28 C00 NON A 1 4.085 -3.023 4.936 1.00 0.00 C HETATM 29 C00 NON A 1 -1.878 -0.590 4.989 1.00 0.00 C HETATM 30 C00 NON A 1 -1.893 4.303 4.972 1.00 0.00 C HETATM 31 C00 NON A 1 2.475 -0.590 4.974 1.00 0.00 C HETATM 32 C00 NON A 1 2.470 4.304 4.970 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -0.443 4.542 10.526 1.00 0.00 C HETATM 66 C00 NON A 1 0.788 3.915 10.812 1.00 0.00 C HETATM 67 C00 NON A 1 -1.596 3.716 10.312 1.00 0.00 C HETATM 68 C00 NON A 1 -1.517 2.299 10.493 1.00 0.00 C HETATM 69 C00 NON A 1 0.884 2.532 10.853 1.00 0.00 C HETATM 70 C00 NON A 1 -0.247 1.711 10.708 1.00 0.00 C HETATM 71 C00 NON A 1 -0.097 0.237 10.879 1.00 0.00 C HETATM 72 C00 NON A 1 -1.014 4.090 13.955 1.00 0.00 C HETATM 73 C00 NON A 1 0.353 4.278 14.143 1.00 0.00 C HETATM 74 C00 NON A 1 -1.533 2.800 13.952 1.00 0.00 C HETATM 75 C00 NON A 1 -0.683 1.707 14.117 1.00 0.00 C HETATM 76 C00 NON A 1 1.195 3.184 14.306 1.00 0.00 C HETATM 77 C00 NON A 1 0.694 1.879 14.275 1.00 0.00 C HETATM 78 C00 NON A 1 1.633 0.704 14.320 1.00 0.00 C HETATM 79 Fe00 NON A 1 -0.596 -0.183 8.269 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -0.630 4.691 8.380 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 3.734 -0.180 8.245 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 3.733 4.714 8.235 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.504 2.284 8.385 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.493 -2.608 8.243 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.867 2.283 8.253 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.869 -2.618 8.245 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 0.750 1.516 7.141 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 0.743 -3.378 7.198 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -3.602 1.543 7.209 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -3.616 -3.360 7.190 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.505 -0.910 7.186 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.493 3.991 7.162 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.856 -0.912 7.187 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.869 3.982 7.136 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.449 0.868 6.211 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.436 -4.029 6.198 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.920 0.872 6.189 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.910 -4.021 6.191 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.663 -1.580 6.201 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.703 3.308 6.193 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.681 -1.581 6.193 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.674 3.307 6.188 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.499 -2.276 5.014 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.496 2.619 4.996 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.853 -2.276 5.018 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.867 2.615 5.008 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 0.710 0.172 5.005 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.705 -4.718 5.011 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -3.646 0.177 5.013 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.651 -4.712 5.003 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.723 -1.554 3.759 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.725 3.334 3.764 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.633 -1.555 3.757 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.633 3.344 3.753 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -1.444 0.883 3.770 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.451 -4.012 3.765 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 2.905 0.880 3.758 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.904 -4.009 3.760 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 206 NON A 1 END HEADER UNKNOWN TITLE Toluene vertical stacked 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.342 -2.904 13.846 1.00 0.00 H HETATM 2 H00 NON A 1 -0.969 -2.707 11.373 1.00 0.00 H HETATM 3 H00 NON A 1 -1.721 -0.849 15.190 1.00 0.00 H HETATM 4 H00 NON A 1 -1.034 -0.499 10.301 1.00 0.00 H HETATM 5 H00 NON A 1 -1.806 1.366 14.091 1.00 0.00 H HETATM 6 H00 NON A 1 -1.839 2.733 12.087 1.00 0.00 H HETATM 7 H00 NON A 1 -0.569 2.212 10.965 1.00 0.00 H HETATM 8 H00 NON A 1 -2.279 1.889 10.594 1.00 0.00 H HETATM 9 H00 NON A 1 2.141 -2.932 13.854 1.00 0.00 H HETATM 10 H00 NON A 1 2.545 -2.787 11.384 1.00 0.00 H HETATM 11 H00 NON A 1 1.832 -0.849 15.164 1.00 0.00 H HETATM 12 H00 NON A 1 2.611 -0.592 10.284 1.00 0.00 H HETATM 13 H00 NON A 1 1.947 1.357 14.056 1.00 0.00 H HETATM 14 H00 NON A 1 2.047 2.706 12.027 1.00 0.00 H HETATM 15 H00 NON A 1 3.472 2.125 11.143 1.00 0.00 H HETATM 16 H00 NON A 1 1.843 1.891 10.464 1.00 0.00 H HETATM 17 C00 NON A 1 2.075 0.592 8.061 1.00 0.00 C HETATM 18 C00 NON A 1 2.070 -4.301 8.101 1.00 0.00 C HETATM 19 C00 NON A 1 -2.283 0.590 8.070 1.00 0.00 C HETATM 20 C00 NON A 1 -2.287 -4.302 8.097 1.00 0.00 C HETATM 21 C00 NON A 1 0.230 -1.868 8.093 1.00 0.00 C HETATM 22 C00 NON A 1 0.224 3.031 8.099 1.00 0.00 C HETATM 23 C00 NON A 1 -4.123 -1.870 8.099 1.00 0.00 C HETATM 24 C00 NON A 1 -4.131 3.030 8.105 1.00 0.00 C HETATM 25 C00 NON A 1 -0.269 1.866 4.938 1.00 0.00 C HETATM 26 C00 NON A 1 -0.270 -3.031 4.933 1.00 0.00 C HETATM 27 C00 NON A 1 4.087 1.866 4.935 1.00 0.00 C HETATM 28 C00 NON A 1 4.087 -3.031 4.933 1.00 0.00 C HETATM 29 C00 NON A 1 -1.878 -0.596 4.982 1.00 0.00 C HETATM 30 C00 NON A 1 -1.879 4.299 4.980 1.00 0.00 C HETATM 31 C00 NON A 1 2.477 -0.596 4.982 1.00 0.00 C HETATM 32 C00 NON A 1 2.477 4.299 4.980 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -1.363 -1.928 13.361 1.00 0.00 C HETATM 66 C00 NON A 1 -1.164 -1.821 11.983 1.00 0.00 C HETATM 67 C00 NON A 1 -1.578 -0.778 14.111 1.00 0.00 C HETATM 68 C00 NON A 1 -1.625 0.472 13.491 1.00 0.00 C HETATM 69 C00 NON A 1 -1.194 -0.571 11.387 1.00 0.00 C HETATM 70 C00 NON A 1 -1.447 0.599 12.111 1.00 0.00 C HETATM 71 C00 NON A 1 -1.533 1.925 11.410 1.00 0.00 C HETATM 72 C00 NON A 1 2.214 -1.962 13.361 1.00 0.00 C HETATM 73 C00 NON A 1 2.432 -1.882 11.985 1.00 0.00 C HETATM 74 C00 NON A 1 2.041 -0.793 14.095 1.00 0.00 C HETATM 75 C00 NON A 1 2.093 0.450 13.465 1.00 0.00 C HETATM 76 C00 NON A 1 2.475 -0.638 11.371 1.00 0.00 C HETATM 77 C00 NON A 1 2.322 0.552 12.091 1.00 0.00 C HETATM 78 C00 NON A 1 2.428 1.887 11.402 1.00 0.00 C HETATM 79 Fe00 NON A 1 -0.596 -0.189 8.250 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -0.604 4.710 8.258 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 3.759 -0.191 8.254 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 3.752 4.709 8.258 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.475 2.268 8.270 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.472 -2.628 8.244 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.882 2.268 8.267 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.888 -2.628 8.241 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 0.755 1.523 7.195 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 0.760 -3.379 7.202 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -3.601 1.522 7.200 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -3.596 -3.378 7.199 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.514 -0.925 7.174 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.515 3.974 7.192 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.842 -0.925 7.179 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.842 3.972 7.192 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.439 0.871 6.199 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.440 -4.027 6.196 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.918 0.871 6.197 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.916 -4.026 6.196 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.659 -1.586 6.196 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.661 3.312 6.201 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.698 -1.586 6.196 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.696 3.312 6.200 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.503 -2.280 5.010 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.503 2.617 5.013 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.853 -2.279 5.010 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.854 2.618 5.014 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 0.714 0.177 5.012 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.715 -4.719 5.015 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -3.641 0.178 5.012 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.641 -4.719 5.014 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.721 -1.557 3.759 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.720 3.338 3.761 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.635 -1.557 3.759 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.636 3.338 3.760 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -1.448 0.879 3.765 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.448 -4.017 3.762 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 2.908 0.879 3.764 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.908 -4.017 3.762 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 206 NON A 1 END HEADER UNKNOWN TITLE Toluene flat dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 30.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.033333 0.00000 HETATM 1 H00 NON A 1 -0.397 5.495 10.787 1.00 0.00 H HETATM 2 H00 NON A 1 1.761 4.250 10.986 1.00 0.00 H HETATM 3 H00 NON A 1 -2.513 4.216 10.417 1.00 0.00 H HETATM 4 H00 NON A 1 1.803 1.785 10.902 1.00 0.00 H HETATM 5 H00 NON A 1 -2.503 1.750 10.611 1.00 0.00 H HETATM 6 H00 NON A 1 -1.173 -0.411 10.808 1.00 0.00 H HETATM 7 H00 NON A 1 0.866 -2.140 9.602 1.00 0.00 H HETATM 8 H00 NON A 1 0.654 -0.352 10.731 1.00 0.00 H HETATM 9 C00 NON A 1 2.003 0.614 8.049 1.00 0.00 C HETATM 10 C00 NON A 1 1.975 -4.287 8.072 1.00 0.00 C HETATM 11 C00 NON A 1 -2.271 0.594 8.022 1.00 0.00 C HETATM 12 C00 NON A 1 -2.258 -4.251 8.033 1.00 0.00 C HETATM 13 C00 NON A 1 0.465 -1.954 8.580 1.00 0.00 C HETATM 14 C00 NON A 1 0.116 3.029 7.913 1.00 0.00 C HETATM 15 C00 NON A 1 -4.237 -1.849 8.089 1.00 0.00 C HETATM 16 C00 NON A 1 -4.214 3.055 8.094 1.00 0.00 C HETATM 17 C00 NON A 1 -0.291 1.865 4.958 1.00 0.00 C HETATM 18 C00 NON A 1 -0.283 -3.023 4.949 1.00 0.00 C HETATM 19 C00 NON A 1 4.065 1.867 4.941 1.00 0.00 C HETATM 20 C00 NON A 1 4.068 -3.022 4.948 1.00 0.00 C HETATM 21 C00 NON A 1 -1.904 -0.591 4.925 1.00 0.00 C HETATM 22 C00 NON A 1 -1.907 4.310 4.935 1.00 0.00 C HETATM 23 C00 NON A 1 2.461 -0.585 4.926 1.00 0.00 C HETATM 24 C00 NON A 1 2.458 4.312 4.943 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.661 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.661 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.661 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.661 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.661 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.661 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.661 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.661 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.661 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.661 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.661 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.661 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.661 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.661 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.661 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.661 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 -0.348 4.435 10.540 1.00 0.00 C HETATM 58 C00 NON A 1 0.842 3.701 10.780 1.00 0.00 C HETATM 59 C00 NON A 1 -1.558 3.696 10.376 1.00 0.00 C HETATM 60 C00 NON A 1 -1.561 2.272 10.436 1.00 0.00 C HETATM 61 C00 NON A 1 0.864 2.319 10.742 1.00 0.00 C HETATM 62 C00 NON A 1 -0.320 1.549 10.537 1.00 0.00 C HETATM 63 C00 NON A 1 -0.287 0.113 10.427 1.00 0.00 C HETATM 64 Fe00 NON A 1 -0.608 -0.244 8.394 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -0.629 4.692 8.379 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 3.683 -0.165 8.233 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 3.662 4.729 8.236 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -1.524 2.271 8.357 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -1.394 -2.586 8.188 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 2.798 2.287 8.242 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 2.775 -2.596 8.255 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 0.702 1.513 7.090 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 0.700 -3.309 7.156 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -3.632 1.544 7.214 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -3.640 -3.357 7.215 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 1.387 -0.918 7.216 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 1.439 4.008 7.132 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -2.880 -0.935 7.215 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -2.902 3.999 7.173 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -1.468 0.837 6.199 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.456 -4.033 6.190 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 2.875 0.860 6.179 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.871 -4.010 6.187 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -0.725 -1.563 6.149 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -0.745 3.311 6.175 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 3.636 -1.574 6.195 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.642 3.316 6.191 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 1.476 -2.260 5.008 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.480 2.624 4.982 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -2.880 -2.274 5.022 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.882 2.616 5.017 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 0.696 0.171 4.987 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.686 -4.717 4.995 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -3.672 0.175 5.021 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.668 -4.713 5.012 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -0.726 -1.562 3.736 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.729 3.334 3.753 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 3.633 -1.562 3.757 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.634 3.340 3.757 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -1.450 0.889 3.758 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.460 -4.001 3.758 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 2.906 0.891 3.749 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.904 -4.004 3.754 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.697 -0.182 1.661 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -0.697 4.713 1.661 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.659 -0.182 1.661 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 3.659 4.713 1.661 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.481 2.265 1.661 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -1.481 -2.630 1.661 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.875 2.265 1.661 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 2.875 -2.630 1.661 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.728 1.563 0.451 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 -3.332 0.451 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.628 1.563 0.451 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 -3.332 0.451 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 1.450 -0.885 0.451 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 4.010 0.451 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -2.906 -0.885 0.451 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 4.010 0.451 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.450 0.885 -0.451 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.450 -4.010 -0.451 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.906 0.885 -0.451 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.906 -4.010 -0.451 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -0.728 -1.563 -0.451 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.728 3.332 -0.451 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 3.628 -1.563 -0.451 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.628 3.332 -0.451 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 1.481 -2.265 -1.661 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.481 2.630 -1.661 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -2.875 -2.265 -1.661 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.875 2.630 -1.661 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 0.697 0.182 -1.661 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.697 -4.713 -1.661 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -3.659 0.182 -1.661 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.659 -4.713 -1.661 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.482 2.270 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -1.482 -2.625 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.874 2.270 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 2.874 -2.625 -5.014 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 191 NON A 1 END HEADER UNKNOWN TITLE Toluene vertical dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 40.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.025000 0.00000 HETATM 1 H00 NON A 1 -1.331 -2.955 13.908 1.00 0.00 H HETATM 2 H00 NON A 1 -1.050 -2.787 11.422 1.00 0.00 H HETATM 3 H00 NON A 1 -1.636 -0.897 15.253 1.00 0.00 H HETATM 4 H00 NON A 1 -1.147 -0.588 10.329 1.00 0.00 H HETATM 5 H00 NON A 1 -1.673 1.329 14.171 1.00 0.00 H HETATM 6 H00 NON A 1 -1.674 2.721 12.033 1.00 0.00 H HETATM 7 H00 NON A 1 0.808 2.887 9.642 1.00 0.00 H HETATM 8 H00 NON A 1 -1.544 1.810 10.406 1.00 0.00 H HETATM 9 C00 NON A 1 2.049 0.599 8.077 1.00 0.00 C HETATM 10 C00 NON A 1 2.051 -4.307 8.068 1.00 0.00 C HETATM 11 C00 NON A 1 -2.262 0.631 8.047 1.00 0.00 C HETATM 12 C00 NON A 1 -2.281 -4.319 8.077 1.00 0.00 C HETATM 13 C00 NON A 1 0.199 -1.873 8.071 1.00 0.00 C HETATM 14 C00 NON A 1 0.477 2.964 8.581 1.00 0.00 C HETATM 15 C00 NON A 1 -4.171 -1.859 8.094 1.00 0.00 C HETATM 16 C00 NON A 1 -4.215 3.027 8.088 1.00 0.00 C HETATM 17 C00 NON A 1 -0.276 1.872 4.914 1.00 0.00 C HETATM 18 C00 NON A 1 -0.279 -3.026 4.926 1.00 0.00 C HETATM 19 C00 NON A 1 4.074 1.871 4.934 1.00 0.00 C HETATM 20 C00 NON A 1 4.074 -3.026 4.940 1.00 0.00 C HETATM 21 C00 NON A 1 -1.885 -0.587 4.947 1.00 0.00 C HETATM 22 C00 NON A 1 -1.895 4.304 4.903 1.00 0.00 C HETATM 23 C00 NON A 1 2.475 -0.586 4.974 1.00 0.00 C HETATM 24 C00 NON A 1 2.467 4.307 4.941 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.661 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.661 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.661 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.661 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.661 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.661 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.661 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.661 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.661 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.661 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.661 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.661 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.661 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.661 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.661 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.661 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.979 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.979 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.979 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.979 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 -1.348 -1.983 13.415 1.00 0.00 C HETATM 58 C00 NON A 1 -1.189 -1.889 12.027 1.00 0.00 C HETATM 59 C00 NON A 1 -1.521 -0.818 14.172 1.00 0.00 C HETATM 60 C00 NON A 1 -1.543 0.428 13.571 1.00 0.00 C HETATM 61 C00 NON A 1 -1.228 -0.650 11.423 1.00 0.00 C HETATM 62 C00 NON A 1 -1.424 0.550 12.157 1.00 0.00 C HETATM 63 C00 NON A 1 -1.542 1.782 11.499 1.00 0.00 C HETATM 64 Fe00 NON A 1 -0.596 -0.177 8.232 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -0.597 4.623 8.221 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 3.736 -0.166 8.265 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 3.729 4.724 8.266 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -1.375 2.295 8.184 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -1.495 -2.640 8.233 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 2.803 2.300 8.275 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 2.839 -2.614 8.254 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 0.730 1.585 7.201 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 0.726 -3.388 7.173 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -3.613 1.532 7.193 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -3.623 -3.380 7.198 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 1.493 -0.909 7.169 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 1.440 3.954 7.188 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -2.853 -0.917 7.195 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -2.865 3.955 7.214 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -1.437 0.874 6.175 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.461 -4.041 6.176 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 2.897 0.890 6.196 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.894 -4.033 6.192 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -0.686 -1.583 6.181 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -0.713 3.329 6.129 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 3.680 -1.573 6.196 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.661 3.322 6.195 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 1.496 -2.277 5.002 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.486 2.627 5.009 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -2.865 -2.275 5.009 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.873 2.621 5.008 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 0.708 0.181 5.007 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.702 -4.717 4.997 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -3.652 0.178 5.012 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.656 -4.720 5.013 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -0.724 -1.560 3.753 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.722 3.330 3.729 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 3.629 -1.560 3.762 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.630 3.332 3.760 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -1.452 0.881 3.753 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.449 -4.007 3.749 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 2.908 0.879 3.764 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.910 -4.013 3.760 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.697 -0.182 1.661 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -0.697 4.713 1.661 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.659 -0.182 1.661 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 3.659 4.713 1.661 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.481 2.265 1.661 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -1.481 -2.630 1.661 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.875 2.265 1.661 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 2.875 -2.630 1.661 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 1.481 -2.265 -1.661 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.481 2.630 -1.661 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -2.875 -2.265 -1.661 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.875 2.630 -1.661 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 0.697 0.182 -1.661 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.697 -4.713 -1.661 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -3.659 0.182 -1.661 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.659 -4.713 -1.661 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.482 2.270 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -1.482 -2.625 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.874 2.270 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 2.874 -2.625 -5.014 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 191 NON A 1 END HEADER UNKNOWN TITLE Toluene flat stacked dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.424 5.494 10.789 1.00 0.00 H HETATM 2 H00 NON A 1 1.730 4.262 11.024 1.00 0.00 H HETATM 3 H00 NON A 1 -2.527 4.218 10.394 1.00 0.00 H HETATM 4 H00 NON A 1 1.782 1.798 10.949 1.00 0.00 H HETATM 5 H00 NON A 1 -2.516 1.759 10.630 1.00 0.00 H HETATM 6 H00 NON A 1 -1.225 -0.382 10.817 1.00 0.00 H HETATM 7 H00 NON A 1 0.609 -0.360 10.796 1.00 0.00 H HETATM 8 H00 NON A 1 0.859 -2.133 9.632 1.00 0.00 H HETATM 9 H00 NON A 1 -1.666 4.951 13.770 1.00 0.00 H HETATM 10 H00 NON A 1 0.768 5.283 14.142 1.00 0.00 H HETATM 11 H00 NON A 1 -2.609 2.653 13.756 1.00 0.00 H HETATM 12 H00 NON A 1 2.259 3.325 14.445 1.00 0.00 H HETATM 13 H00 NON A 1 -1.114 0.698 14.059 1.00 0.00 H HETATM 14 H00 NON A 1 1.037 -0.255 14.452 1.00 0.00 H HETATM 15 H00 NON A 1 2.330 0.763 15.127 1.00 0.00 H HETATM 16 H00 NON A 1 2.159 0.593 13.372 1.00 0.00 H HETATM 17 C00 NON A 1 1.990 0.622 8.075 1.00 0.00 C HETATM 18 C00 NON A 1 1.965 -4.281 8.094 1.00 0.00 C HETATM 19 C00 NON A 1 -2.276 0.605 8.036 1.00 0.00 C HETATM 20 C00 NON A 1 -2.262 -4.241 8.045 1.00 0.00 C HETATM 21 C00 NON A 1 0.460 -1.946 8.610 1.00 0.00 C HETATM 22 C00 NON A 1 0.113 3.037 7.924 1.00 0.00 C HETATM 23 C00 NON A 1 -4.242 -1.837 8.108 1.00 0.00 C HETATM 24 C00 NON A 1 -4.221 3.065 8.107 1.00 0.00 C HETATM 25 C00 NON A 1 -0.293 1.869 4.985 1.00 0.00 C HETATM 26 C00 NON A 1 -0.288 -3.017 4.980 1.00 0.00 C HETATM 27 C00 NON A 1 4.060 1.871 4.974 1.00 0.00 C HETATM 28 C00 NON A 1 4.064 -3.016 4.980 1.00 0.00 C HETATM 29 C00 NON A 1 -1.904 -0.585 4.942 1.00 0.00 C HETATM 30 C00 NON A 1 -1.908 4.317 4.958 1.00 0.00 C HETATM 31 C00 NON A 1 2.462 -0.578 4.941 1.00 0.00 C HETATM 32 C00 NON A 1 2.458 4.320 4.970 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -0.365 4.441 10.513 1.00 0.00 C HETATM 66 C00 NON A 1 0.820 3.710 10.793 1.00 0.00 C HETATM 67 C00 NON A 1 -1.573 3.698 10.341 1.00 0.00 C HETATM 68 C00 NON A 1 -1.576 2.277 10.440 1.00 0.00 C HETATM 69 C00 NON A 1 0.847 2.330 10.759 1.00 0.00 C HETATM 70 C00 NON A 1 -0.335 1.556 10.545 1.00 0.00 C HETATM 71 C00 NON A 1 -0.315 0.121 10.466 1.00 0.00 C HETATM 72 C00 NON A 1 -1.016 4.092 13.934 1.00 0.00 C HETATM 73 C00 NON A 1 0.351 4.274 14.135 1.00 0.00 C HETATM 74 C00 NON A 1 -1.541 2.805 13.924 1.00 0.00 C HETATM 75 C00 NON A 1 -0.700 1.707 14.092 1.00 0.00 C HETATM 76 C00 NON A 1 1.186 3.175 14.304 1.00 0.00 C HETATM 77 C00 NON A 1 0.675 1.873 14.264 1.00 0.00 C HETATM 78 C00 NON A 1 1.592 0.681 14.314 1.00 0.00 C HETATM 79 Fe00 NON A 1 -0.613 -0.235 8.420 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -0.635 4.696 8.388 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 3.675 -0.154 8.251 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 3.655 4.738 8.253 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.530 2.280 8.371 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.399 -2.576 8.206 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.790 2.296 8.260 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.772 -2.590 8.275 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 0.695 1.520 7.102 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 0.695 -3.298 7.176 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -3.639 1.552 7.224 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -3.646 -3.347 7.229 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.380 -0.911 7.240 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.434 4.018 7.142 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.885 -0.924 7.230 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.909 4.008 7.182 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.473 0.844 6.213 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.461 -4.025 6.205 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.867 0.864 6.196 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.865 -4.000 6.205 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.729 -1.554 6.167 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.749 3.318 6.189 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.630 -1.564 6.212 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.636 3.324 6.207 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.472 -2.253 5.019 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.477 2.630 4.990 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.884 -2.267 5.030 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.887 2.622 5.022 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 0.695 0.176 4.996 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.685 -4.710 5.004 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -3.674 0.180 5.028 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.671 -4.707 5.019 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.728 -1.562 3.748 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.731 3.337 3.764 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.632 -1.562 3.769 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.631 3.341 3.770 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -1.449 0.893 3.769 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.459 -3.998 3.770 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 2.908 0.895 3.760 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.905 -4.001 3.767 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 206 NON A 1 END HEADER UNKNOWN TITLE Toluene vertical stacked dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.210 -2.750 13.933 1.00 0.00 H HETATM 2 H00 NON A 1 -1.023 -2.657 11.448 1.00 0.00 H HETATM 3 H00 NON A 1 -1.645 -0.670 15.218 1.00 0.00 H HETATM 4 H00 NON A 1 -1.403 -0.539 10.265 1.00 0.00 H HETATM 5 H00 NON A 1 -1.896 1.495 14.055 1.00 0.00 H HETATM 6 H00 NON A 1 -2.000 2.825 11.918 1.00 0.00 H HETATM 7 H00 NON A 1 0.720 2.960 9.617 1.00 0.00 H HETATM 8 H00 NON A 1 -1.817 1.920 10.298 1.00 0.00 H HETATM 9 H00 NON A 1 2.261 -2.952 13.882 1.00 0.00 H HETATM 10 H00 NON A 1 2.565 -2.794 11.398 1.00 0.00 H HETATM 11 H00 NON A 1 1.933 -0.884 15.207 1.00 0.00 H HETATM 12 H00 NON A 1 2.552 -0.590 10.303 1.00 0.00 H HETATM 13 H00 NON A 1 1.994 1.335 14.106 1.00 0.00 H HETATM 14 H00 NON A 1 2.079 2.696 12.059 1.00 0.00 H HETATM 15 H00 NON A 1 3.517 2.072 11.217 1.00 0.00 H HETATM 16 H00 NON A 1 1.910 1.862 10.497 1.00 0.00 H HETATM 17 C00 NON A 1 2.052 0.601 8.049 1.00 0.00 C HETATM 18 C00 NON A 1 2.048 -4.303 8.082 1.00 0.00 C HETATM 19 C00 NON A 1 -2.262 0.630 8.047 1.00 0.00 C HETATM 20 C00 NON A 1 -2.289 -4.315 8.092 1.00 0.00 C HETATM 21 C00 NON A 1 0.204 -1.870 8.087 1.00 0.00 C HETATM 22 C00 NON A 1 0.450 2.981 8.542 1.00 0.00 C HETATM 23 C00 NON A 1 -4.163 -1.860 8.106 1.00 0.00 C HETATM 24 C00 NON A 1 -4.215 3.030 8.098 1.00 0.00 C HETATM 25 C00 NON A 1 -0.278 1.873 4.937 1.00 0.00 C HETATM 26 C00 NON A 1 -0.283 -3.025 4.957 1.00 0.00 C HETATM 27 C00 NON A 1 4.074 1.873 4.952 1.00 0.00 C HETATM 28 C00 NON A 1 4.072 -3.025 4.969 1.00 0.00 C HETATM 29 C00 NON A 1 -1.884 -0.586 4.974 1.00 0.00 C HETATM 30 C00 NON A 1 -1.895 4.307 4.903 1.00 0.00 C HETATM 31 C00 NON A 1 2.472 -0.587 4.989 1.00 0.00 C HETATM 32 C00 NON A 1 2.470 4.310 4.970 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -1.328 -1.801 13.411 1.00 0.00 C HETATM 66 C00 NON A 1 -1.225 -1.747 12.018 1.00 0.00 C HETATM 67 C00 NON A 1 -1.568 -0.627 14.132 1.00 0.00 C HETATM 68 C00 NON A 1 -1.716 0.585 13.483 1.00 0.00 C HETATM 69 C00 NON A 1 -1.401 -0.546 11.363 1.00 0.00 C HETATM 70 C00 NON A 1 -1.650 0.666 12.064 1.00 0.00 C HETATM 71 C00 NON A 1 -1.830 1.887 11.393 1.00 0.00 C HETATM 72 C00 NON A 1 2.268 -1.982 13.385 1.00 0.00 C HETATM 73 C00 NON A 1 2.440 -1.894 12.004 1.00 0.00 C HETATM 74 C00 NON A 1 2.090 -0.818 14.130 1.00 0.00 C HETATM 75 C00 NON A 1 2.115 0.429 13.509 1.00 0.00 C HETATM 76 C00 NON A 1 2.449 -0.647 11.393 1.00 0.00 C HETATM 77 C00 NON A 1 2.317 0.534 12.129 1.00 0.00 C HETATM 78 C00 NON A 1 2.459 1.866 11.451 1.00 0.00 C HETATM 79 Fe00 NON A 1 -0.592 -0.174 8.253 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -0.603 4.637 8.214 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 3.741 -0.167 8.272 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 3.726 4.726 8.280 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.390 2.300 8.187 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.493 -2.639 8.245 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.801 2.300 8.282 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.842 -2.612 8.253 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 0.724 1.586 7.200 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 0.724 -3.384 7.182 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -3.619 1.533 7.199 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -3.625 -3.378 7.206 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.490 -0.910 7.164 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.447 3.962 7.183 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.851 -0.917 7.200 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.868 3.958 7.225 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.440 0.876 6.186 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.470 -4.038 6.184 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.897 0.891 6.203 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.893 -4.027 6.205 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.685 -1.580 6.196 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.716 3.337 6.138 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.682 -1.568 6.207 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.666 3.325 6.206 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.492 -2.277 5.004 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.486 2.629 5.008 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.867 -2.273 5.012 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.874 2.624 5.012 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 0.705 0.181 5.005 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.703 -4.714 4.999 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -3.651 0.181 5.014 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.657 -4.718 5.016 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.727 -1.560 3.765 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.721 3.328 3.735 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.628 -1.562 3.772 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.627 3.334 3.768 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -1.450 0.880 3.761 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.446 -4.004 3.754 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 2.910 0.877 3.771 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.913 -4.013 3.770 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 206 NON A 1 END HEADER UNKNOWN TITLE Toluene configuration Tol-S1 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.440 3.712 10.898 1.00 0.00 H HETATM 2 H00 NON A 1 1.931 3.000 11.156 1.00 0.00 H HETATM 3 H00 NON A 1 -2.231 1.987 10.613 1.00 0.00 H HETATM 4 H00 NON A 1 2.498 0.590 11.254 1.00 0.00 H HETATM 5 H00 NON A 1 -1.641 -0.430 10.649 1.00 0.00 H HETATM 6 H00 NON A 1 1.279 -1.651 12.189 1.00 0.00 H HETATM 7 H00 NON A 1 -0.041 -2.194 11.119 1.00 0.00 H HETATM 8 H00 NON A 1 1.574 -1.892 10.456 1.00 0.00 H HETATM 9 C00 NON A 1 2.058 0.603 8.068 1.00 0.00 C HETATM 10 C00 NON A 1 2.051 -4.290 8.101 1.00 0.00 C HETATM 11 C00 NON A 1 -2.286 0.603 7.991 1.00 0.00 C HETATM 12 C00 NON A 1 -2.301 -4.301 8.097 1.00 0.00 C HETATM 13 C00 NON A 1 0.169 -1.843 8.063 1.00 0.00 C HETATM 14 C00 NON A 1 0.191 3.049 7.990 1.00 0.00 C HETATM 15 C00 NON A 1 -4.142 -1.856 8.106 1.00 0.00 C HETATM 16 C00 NON A 1 -4.158 3.039 8.118 1.00 0.00 C HETATM 17 C00 NON A 1 -0.270 1.865 4.946 1.00 0.00 C HETATM 18 C00 NON A 1 -0.280 -3.022 4.954 1.00 0.00 C HETATM 19 C00 NON A 1 4.082 1.870 4.930 1.00 0.00 C HETATM 20 C00 NON A 1 4.085 -3.027 4.928 1.00 0.00 C HETATM 21 C00 NON A 1 -1.882 -0.592 4.983 1.00 0.00 C HETATM 22 C00 NON A 1 -1.887 4.304 4.962 1.00 0.00 C HETATM 23 C00 NON A 1 2.473 -0.593 4.962 1.00 0.00 C HETATM 24 C00 NON A 1 2.469 4.307 4.977 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 -0.181 2.654 10.845 1.00 0.00 C HETATM 58 C00 NON A 1 1.151 2.250 11.023 1.00 0.00 C HETATM 59 C00 NON A 1 -1.176 1.696 10.625 1.00 0.00 C HETATM 60 C00 NON A 1 -0.835 0.308 10.654 1.00 0.00 C HETATM 61 C00 NON A 1 1.467 0.898 11.070 1.00 0.00 C HETATM 62 C00 NON A 1 0.477 -0.100 10.942 1.00 0.00 C HETATM 63 C00 NON A 1 0.831 -1.534 11.191 1.00 0.00 C HETATM 64 Fe00 NON A 1 -0.620 -0.169 8.345 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -0.603 4.730 8.242 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 3.738 -0.180 8.232 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 3.731 4.718 8.249 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -1.467 2.260 8.344 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -1.510 -2.622 8.252 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 2.861 2.275 8.251 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 2.872 -2.617 8.244 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 0.749 1.519 7.153 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 0.743 -3.360 7.196 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -3.616 1.544 7.195 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -3.613 -3.369 7.197 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 1.490 -0.912 7.188 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 1.512 3.992 7.162 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -2.858 -0.928 7.165 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -2.856 3.972 7.205 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -1.440 0.869 6.202 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.462 -4.024 6.193 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 2.910 0.870 6.182 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.911 -4.015 6.188 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -0.673 -1.576 6.203 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -0.689 3.313 6.192 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 3.678 -1.582 6.186 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.684 3.318 6.193 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 1.494 -2.274 5.010 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.498 2.622 5.000 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -2.859 -2.275 5.009 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.860 2.621 5.014 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 0.710 0.175 5.004 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.701 -4.715 5.012 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -3.646 0.181 5.007 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.648 -4.717 5.017 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -0.726 -1.557 3.763 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.722 3.336 3.760 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 3.634 -1.557 3.754 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.633 3.343 3.757 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -1.448 0.882 3.767 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.449 -4.010 3.759 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 2.906 0.884 3.756 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.904 -4.014 3.759 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 191 NON A 1 END HEADER UNKNOWN TITLE Toluene configuration Tol-S2 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.868 2.734 10.249 1.00 0.00 H HETATM 2 H00 NON A 1 1.544 2.129 10.272 1.00 0.00 H HETATM 3 H00 NON A 1 -2.082 3.097 12.374 1.00 0.00 H HETATM 4 H00 NON A 1 2.761 1.985 12.433 1.00 0.00 H HETATM 5 H00 NON A 1 -0.875 2.924 14.534 1.00 0.00 H HETATM 6 H00 NON A 1 1.303 2.898 15.731 1.00 0.00 H HETATM 7 H00 NON A 1 1.706 1.231 15.276 1.00 0.00 H HETATM 8 H00 NON A 1 2.803 2.550 14.841 1.00 0.00 H HETATM 9 C00 NON A 1 2.070 0.604 8.085 1.00 0.00 C HETATM 10 C00 NON A 1 2.069 -4.299 8.091 1.00 0.00 C HETATM 11 C00 NON A 1 -2.283 0.597 8.087 1.00 0.00 C HETATM 12 C00 NON A 1 -2.283 -4.292 8.091 1.00 0.00 C HETATM 13 C00 NON A 1 0.231 -1.857 8.094 1.00 0.00 C HETATM 14 C00 NON A 1 0.211 3.047 8.005 1.00 0.00 C HETATM 15 C00 NON A 1 -4.133 -1.857 8.100 1.00 0.00 C HETATM 16 C00 NON A 1 -4.126 3.036 8.104 1.00 0.00 C HETATM 17 C00 NON A 1 -0.265 1.866 4.918 1.00 0.00 C HETATM 18 C00 NON A 1 -0.267 -3.025 4.925 1.00 0.00 C HETATM 19 C00 NON A 1 4.089 1.868 4.913 1.00 0.00 C HETATM 20 C00 NON A 1 4.090 -3.025 4.922 1.00 0.00 C HETATM 21 C00 NON A 1 -1.877 -0.594 4.978 1.00 0.00 C HETATM 22 C00 NON A 1 -1.879 4.304 4.970 1.00 0.00 C HETATM 23 C00 NON A 1 2.479 -0.594 4.979 1.00 0.00 C HETATM 24 C00 NON A 1 2.478 4.303 4.985 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 -0.337 2.624 11.204 1.00 0.00 C HETATM 58 C00 NON A 1 1.017 2.310 11.214 1.00 0.00 C HETATM 59 C00 NON A 1 -1.021 2.845 12.391 1.00 0.00 C HETATM 60 C00 NON A 1 -0.336 2.757 13.599 1.00 0.00 C HETATM 61 C00 NON A 1 1.698 2.229 12.424 1.00 0.00 C HETATM 62 C00 NON A 1 1.025 2.438 13.632 1.00 0.00 C HETATM 63 C00 NON A 1 1.744 2.278 14.939 1.00 0.00 C HETATM 64 Fe00 NON A 1 -0.596 -0.178 8.248 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -0.593 4.725 8.233 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 3.752 -0.177 8.252 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 3.752 4.713 8.251 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -1.475 2.277 8.239 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -1.468 -2.617 8.255 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 2.888 2.278 8.239 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 2.885 -2.621 8.251 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 0.765 1.520 7.168 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 0.766 -3.366 7.192 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -3.594 1.527 7.200 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -3.593 -3.366 7.198 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 1.518 -0.914 7.179 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 1.527 3.987 7.152 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -2.841 -0.917 7.186 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -2.840 3.983 7.186 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -1.438 0.873 6.192 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.441 -4.015 6.190 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 2.924 0.876 6.188 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.926 -4.015 6.191 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -0.656 -1.579 6.193 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -0.663 3.314 6.177 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 3.700 -1.579 6.193 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.705 3.313 6.189 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 1.505 -2.275 5.008 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.508 2.618 4.998 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -2.852 -2.273 5.011 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.853 2.621 5.011 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 0.716 0.177 5.006 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.714 -4.713 5.005 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -3.639 0.181 5.013 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.640 -4.713 5.013 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -0.721 -1.555 3.756 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.722 3.341 3.750 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 3.636 -1.553 3.756 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.635 3.345 3.754 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -1.450 0.879 3.759 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.450 -4.012 3.758 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 2.907 0.879 3.757 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.907 -4.015 3.760 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 191 NON A 1 END HEADER UNKNOWN TITLE Toluene configuration Tol-S3 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.449 -0.248 10.286 1.00 0.00 H HETATM 2 H00 NON A 1 -1.031 2.249 10.313 1.00 0.00 H HETATM 3 H00 NON A 1 -1.691 -1.462 12.424 1.00 0.00 H HETATM 4 H00 NON A 1 -1.050 3.471 12.434 1.00 0.00 H HETATM 5 H00 NON A 1 -1.651 -0.215 14.575 1.00 0.00 H HETATM 6 H00 NON A 1 -1.834 1.960 15.754 1.00 0.00 H HETATM 7 H00 NON A 1 -0.217 2.534 15.311 1.00 0.00 H HETATM 8 H00 NON A 1 -1.641 3.482 14.856 1.00 0.00 H HETATM 9 C00 NON A 1 2.065 0.599 8.098 1.00 0.00 C HETATM 10 C00 NON A 1 2.070 -4.294 8.095 1.00 0.00 C HETATM 11 C00 NON A 1 -2.281 0.606 8.032 1.00 0.00 C HETATM 12 C00 NON A 1 -2.291 -4.293 8.092 1.00 0.00 C HETATM 13 C00 NON A 1 0.226 -1.864 8.093 1.00 0.00 C HETATM 14 C00 NON A 1 0.216 3.041 8.081 1.00 0.00 C HETATM 15 C00 NON A 1 -4.130 -1.856 8.102 1.00 0.00 C HETATM 16 C00 NON A 1 -4.132 3.034 8.099 1.00 0.00 C HETATM 17 C00 NON A 1 -0.267 1.869 4.918 1.00 0.00 C HETATM 18 C00 NON A 1 -0.268 -3.027 4.928 1.00 0.00 C HETATM 19 C00 NON A 1 4.087 1.869 4.940 1.00 0.00 C HETATM 20 C00 NON A 1 4.086 -3.026 4.936 1.00 0.00 C HETATM 21 C00 NON A 1 -1.880 -0.595 4.976 1.00 0.00 C HETATM 22 C00 NON A 1 -1.880 4.304 4.974 1.00 0.00 C HETATM 23 C00 NON A 1 2.478 -0.592 4.977 1.00 0.00 C HETATM 24 C00 NON A 1 2.476 4.304 4.979 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 -1.380 0.304 11.232 1.00 0.00 C HETATM 58 C00 NON A 1 -1.197 1.685 11.245 1.00 0.00 C HETATM 59 C00 NON A 1 -1.543 -0.382 12.433 1.00 0.00 C HETATM 60 C00 NON A 1 -1.524 0.322 13.633 1.00 0.00 C HETATM 61 C00 NON A 1 -1.184 2.388 12.447 1.00 0.00 C HETATM 62 C00 NON A 1 -1.339 1.711 13.662 1.00 0.00 C HETATM 63 C00 NON A 1 -1.260 2.458 14.964 1.00 0.00 C HETATM 64 Fe00 NON A 1 -0.601 -0.185 8.240 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -0.606 4.719 8.246 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 3.752 -0.177 8.251 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 3.751 4.714 8.254 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -1.489 2.288 8.239 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 -1.474 -2.620 8.245 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 2.883 2.275 8.255 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 2.884 -2.617 8.254 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 0.759 1.527 7.195 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 0.761 -3.370 7.196 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -3.606 1.531 7.177 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -3.599 -3.366 7.196 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 1.513 -0.915 7.186 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 1.514 3.982 7.182 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -2.847 -0.921 7.171 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 -2.848 3.984 7.182 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -1.436 0.875 6.184 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.443 -4.019 6.191 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 2.912 0.874 6.195 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.917 -4.019 6.195 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -0.659 -1.583 6.192 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -0.660 3.317 6.189 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 3.693 -1.578 6.195 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.692 3.318 6.194 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 1.503 -2.274 5.010 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.503 2.621 5.010 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -2.855 -2.276 5.008 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.854 2.622 5.007 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 0.716 0.181 5.013 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.714 -4.714 5.011 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -3.644 0.178 5.006 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.643 -4.714 5.012 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -0.721 -1.555 3.756 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.720 3.342 3.754 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 3.635 -1.556 3.758 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.635 3.340 3.758 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -1.450 0.880 3.757 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.450 -4.013 3.759 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 2.908 0.883 3.762 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.908 -4.014 3.761 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 191 NON A 1 END HEADER UNKNOWN TITLE Toluene configuration Tol-S4 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.886 2.931 10.343 1.00 0.00 H HETATM 2 H00 NON A 1 1.497 2.236 10.386 1.00 0.00 H HETATM 3 H00 NON A 1 -2.056 3.491 12.449 1.00 0.00 H HETATM 4 H00 NON A 1 2.733 2.165 12.538 1.00 0.00 H HETATM 5 H00 NON A 1 -0.822 3.422 14.611 1.00 0.00 H HETATM 6 H00 NON A 1 1.342 3.436 15.758 1.00 0.00 H HETATM 7 H00 NON A 1 1.639 1.709 15.488 1.00 0.00 H HETATM 8 H00 NON A 1 2.827 2.904 14.933 1.00 0.00 H HETATM 9 H00 NON A 1 -0.843 -0.710 10.264 1.00 0.00 H HETATM 10 H00 NON A 1 1.573 -1.369 10.337 1.00 0.00 H HETATM 11 H00 NON A 1 -2.007 -0.077 12.343 1.00 0.00 H HETATM 12 H00 NON A 1 2.755 -1.489 12.510 1.00 0.00 H HETATM 13 H00 NON A 1 -0.821 -0.203 14.519 1.00 0.00 H HETATM 14 H00 NON A 1 1.140 -0.561 15.811 1.00 0.00 H HETATM 15 H00 NON A 1 1.855 -2.082 15.253 1.00 0.00 H HETATM 16 H00 NON A 1 2.729 -0.565 14.999 1.00 0.00 H HETATM 17 C00 NON A 1 2.066 0.600 8.089 1.00 0.00 C HETATM 18 C00 NON A 1 2.066 -4.296 8.097 1.00 0.00 C HETATM 19 C00 NON A 1 -2.286 0.600 8.084 1.00 0.00 C HETATM 20 C00 NON A 1 -2.286 -4.296 8.092 1.00 0.00 C HETATM 21 C00 NON A 1 0.217 -1.852 8.042 1.00 0.00 C HETATM 22 C00 NON A 1 0.214 3.044 8.026 1.00 0.00 C HETATM 23 C00 NON A 1 -4.132 -1.858 8.106 1.00 0.00 C HETATM 24 C00 NON A 1 -4.131 3.036 8.106 1.00 0.00 C HETATM 25 C00 NON A 1 -0.267 1.867 4.925 1.00 0.00 C HETATM 26 C00 NON A 1 -0.269 -3.027 4.929 1.00 0.00 C HETATM 27 C00 NON A 1 4.088 1.869 4.922 1.00 0.00 C HETATM 28 C00 NON A 1 4.089 -3.025 4.923 1.00 0.00 C HETATM 29 C00 NON A 1 -1.879 -0.593 4.976 1.00 0.00 C HETATM 30 C00 NON A 1 -1.880 4.303 4.972 1.00 0.00 C HETATM 31 C00 NON A 1 2.477 -0.593 4.983 1.00 0.00 C HETATM 32 C00 NON A 1 2.478 4.303 4.984 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -0.347 2.870 11.299 1.00 0.00 C HETATM 66 C00 NON A 1 0.993 2.500 11.320 1.00 0.00 C HETATM 67 C00 NON A 1 -1.005 3.198 12.476 1.00 0.00 C HETATM 68 C00 NON A 1 -0.311 3.162 13.682 1.00 0.00 C HETATM 69 C00 NON A 1 1.681 2.462 12.526 1.00 0.00 C HETATM 70 C00 NON A 1 1.037 2.791 13.727 1.00 0.00 C HETATM 71 C00 NON A 1 1.750 2.710 15.042 1.00 0.00 C HETATM 72 C00 NON A 1 -0.290 -0.743 11.215 1.00 0.00 C HETATM 73 C00 NON A 1 1.044 -1.132 11.261 1.00 0.00 C HETATM 74 C00 NON A 1 -0.966 -0.404 12.380 1.00 0.00 C HETATM 75 C00 NON A 1 -0.297 -0.468 13.599 1.00 0.00 C HETATM 76 C00 NON A 1 1.706 -1.187 12.483 1.00 0.00 C HETATM 77 C00 NON A 1 1.038 -0.873 13.674 1.00 0.00 C HETATM 78 C00 NON A 1 1.727 -1.017 15.004 1.00 0.00 C HETATM 79 Fe00 NON A 1 -0.595 -0.171 8.249 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -0.594 4.722 8.244 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 3.749 -0.180 8.253 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 3.748 4.714 8.255 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.477 2.278 8.245 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.474 -2.620 8.247 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.884 2.275 8.246 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.885 -2.620 8.247 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 0.762 1.521 7.176 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 0.763 -3.373 7.187 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -3.598 1.528 7.201 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -3.596 -3.367 7.202 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.521 -0.910 7.165 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.524 3.986 7.163 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.844 -0.916 7.186 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.844 3.981 7.189 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.441 0.875 6.194 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.443 -4.020 6.193 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.923 0.877 6.190 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.924 -4.016 6.192 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.660 -1.578 6.189 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.661 3.317 6.184 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.700 -1.580 6.193 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.700 3.314 6.192 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.505 -2.276 5.005 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.506 2.619 5.002 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.854 -2.274 5.012 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.854 2.621 5.012 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 0.714 0.179 5.005 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.714 -4.714 5.006 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -3.641 0.181 5.012 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.641 -4.713 5.014 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.722 -1.555 3.756 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.722 3.340 3.753 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.635 -1.552 3.757 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.635 3.343 3.756 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -1.450 0.881 3.760 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.450 -4.013 3.759 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 2.907 0.880 3.759 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.907 -4.015 3.760 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 206 NON A 1 END HEADER UNKNOWN TITLE Toluene configuration Tol-S5 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.731 -0.355 10.428 1.00 0.00 H HETATM 2 H00 NON A 1 -1.104 2.062 10.442 1.00 0.00 H HETATM 3 H00 NON A 1 -2.205 -1.508 12.582 1.00 0.00 H HETATM 4 H00 NON A 1 -1.136 3.339 12.543 1.00 0.00 H HETATM 5 H00 NON A 1 -2.216 -0.218 14.699 1.00 0.00 H HETATM 6 H00 NON A 1 -2.471 2.022 15.751 1.00 0.00 H HETATM 7 H00 NON A 1 -0.755 2.400 15.552 1.00 0.00 H HETATM 8 H00 NON A 1 -1.981 3.492 14.880 1.00 0.00 H HETATM 9 H00 NON A 1 1.825 0.027 10.341 1.00 0.00 H HETATM 10 H00 NON A 1 2.378 2.474 10.356 1.00 0.00 H HETATM 11 H00 NON A 1 1.415 -1.146 12.480 1.00 0.00 H HETATM 12 H00 NON A 1 2.519 3.691 12.473 1.00 0.00 H HETATM 13 H00 NON A 1 1.509 0.104 14.626 1.00 0.00 H HETATM 14 H00 NON A 1 1.700 2.139 15.837 1.00 0.00 H HETATM 15 H00 NON A 1 3.163 2.961 15.268 1.00 0.00 H HETATM 16 H00 NON A 1 1.576 3.682 14.965 1.00 0.00 H HETATM 17 C00 NON A 1 2.084 0.605 8.038 1.00 0.00 C HETATM 18 C00 NON A 1 2.073 -4.294 8.098 1.00 0.00 C HETATM 19 C00 NON A 1 -2.281 0.602 8.057 1.00 0.00 C HETATM 20 C00 NON A 1 -2.283 -4.293 8.100 1.00 0.00 C HETATM 21 C00 NON A 1 0.237 -1.861 8.102 1.00 0.00 C HETATM 22 C00 NON A 1 0.227 3.033 8.095 1.00 0.00 C HETATM 23 C00 NON A 1 -4.128 -1.858 8.102 1.00 0.00 C HETATM 24 C00 NON A 1 -4.126 3.037 8.096 1.00 0.00 C HETATM 25 C00 NON A 1 -0.267 1.870 4.934 1.00 0.00 C HETATM 26 C00 NON A 1 -0.268 -3.027 4.930 1.00 0.00 C HETATM 27 C00 NON A 1 4.091 1.870 4.925 1.00 0.00 C HETATM 28 C00 NON A 1 4.088 -3.026 4.934 1.00 0.00 C HETATM 29 C00 NON A 1 -1.876 -0.594 4.979 1.00 0.00 C HETATM 30 C00 NON A 1 -1.877 4.304 4.982 1.00 0.00 C HETATM 31 C00 NON A 1 2.478 -0.594 4.978 1.00 0.00 C HETATM 32 C00 NON A 1 2.478 4.304 4.979 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -1.701 0.199 11.371 1.00 0.00 C HETATM 66 C00 NON A 1 -1.383 1.550 11.375 1.00 0.00 C HETATM 67 C00 NON A 1 -1.977 -0.442 12.572 1.00 0.00 C HETATM 68 C00 NON A 1 -1.982 0.285 13.759 1.00 0.00 C HETATM 69 C00 NON A 1 -1.387 2.277 12.556 1.00 0.00 C HETATM 70 C00 NON A 1 -1.711 1.659 13.767 1.00 0.00 C HETATM 71 C00 NON A 1 -1.733 2.436 15.051 1.00 0.00 C HETATM 72 C00 NON A 1 1.910 0.565 11.284 1.00 0.00 C HETATM 73 C00 NON A 1 2.221 1.920 11.295 1.00 0.00 C HETATM 74 C00 NON A 1 1.679 -0.088 12.489 1.00 0.00 C HETATM 75 C00 NON A 1 1.732 0.617 13.689 1.00 0.00 C HETATM 76 C00 NON A 1 2.287 2.625 12.490 1.00 0.00 C HETATM 77 C00 NON A 1 2.046 1.979 13.711 1.00 0.00 C HETATM 78 C00 NON A 1 2.118 2.728 15.012 1.00 0.00 C HETATM 79 Fe00 NON A 1 -0.597 -0.185 8.238 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -0.600 4.713 8.257 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 3.762 -0.177 8.246 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 3.756 4.716 8.254 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.475 2.278 8.257 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.464 -2.620 8.252 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.886 2.282 8.248 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.886 -2.617 8.253 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 0.757 1.529 7.183 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 0.763 -3.371 7.201 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -3.597 1.531 7.187 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -3.592 -3.367 7.201 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.516 -0.920 7.171 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.515 3.982 7.186 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.840 -0.922 7.180 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.838 3.983 7.188 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.438 0.875 6.191 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.438 -4.019 6.198 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.921 0.877 6.185 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.918 -4.019 6.197 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.658 -1.583 6.194 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.660 3.317 6.197 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.699 -1.580 6.194 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.699 3.320 6.192 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.504 -2.276 5.008 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.505 2.622 5.008 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.852 -2.274 5.011 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.851 2.623 5.010 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 0.714 0.180 5.008 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.715 -4.715 5.013 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -3.639 0.181 5.010 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.639 -4.712 5.016 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.721 -1.555 3.757 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.720 3.341 3.758 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.635 -1.555 3.758 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.636 3.343 3.757 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -1.448 0.882 3.763 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.449 -4.014 3.762 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 2.907 0.881 3.761 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.908 -4.013 3.763 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 206 NON A 1 END HEADER UNKNOWN TITLE Toluene configuration Tol-S6 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.557 5.612 10.737 1.00 0.00 H HETATM 2 H00 NON A 1 1.679 4.545 10.981 1.00 0.00 H HETATM 3 H00 NON A 1 -2.566 4.187 10.324 1.00 0.00 H HETATM 4 H00 NON A 1 1.867 2.078 11.037 1.00 0.00 H HETATM 5 H00 NON A 1 -2.405 1.727 10.687 1.00 0.00 H HETATM 6 H00 NON A 1 -1.044 -0.278 10.780 1.00 0.00 H HETATM 7 H00 NON A 1 0.373 -0.015 11.819 1.00 0.00 H HETATM 8 H00 NON A 1 0.630 -0.156 10.107 1.00 0.00 H HETATM 9 H00 NON A 1 -0.590 5.393 13.806 1.00 0.00 H HETATM 10 H00 NON A 1 1.665 4.475 14.272 1.00 0.00 H HETATM 11 H00 NON A 1 -2.529 3.849 13.560 1.00 0.00 H HETATM 12 H00 NON A 1 1.989 2.028 14.494 1.00 0.00 H HETATM 13 H00 NON A 1 -2.210 1.408 13.824 1.00 0.00 H HETATM 14 H00 NON A 1 -0.628 -0.507 13.783 1.00 0.00 H HETATM 15 H00 NON A 1 -0.022 -0.223 15.421 1.00 0.00 H HETATM 16 H00 NON A 1 1.110 -0.238 14.067 1.00 0.00 H HETATM 17 C00 NON A 1 2.062 0.614 8.079 1.00 0.00 C HETATM 18 C00 NON A 1 2.062 -4.297 8.092 1.00 0.00 C HETATM 19 C00 NON A 1 -2.279 0.608 8.061 1.00 0.00 C HETATM 20 C00 NON A 1 -2.270 -4.287 8.014 1.00 0.00 C HETATM 21 C00 NON A 1 0.222 -1.867 8.081 1.00 0.00 C HETATM 22 C00 NON A 1 0.149 3.035 7.936 1.00 0.00 C HETATM 23 C00 NON A 1 -4.138 -1.858 8.111 1.00 0.00 C HETATM 24 C00 NON A 1 -4.141 3.046 8.106 1.00 0.00 C HETATM 25 C00 NON A 1 -0.274 1.865 4.964 1.00 0.00 C HETATM 26 C00 NON A 1 -0.271 -3.025 4.938 1.00 0.00 C HETATM 27 C00 NON A 1 4.081 1.866 4.914 1.00 0.00 C HETATM 28 C00 NON A 1 4.088 -3.023 4.931 1.00 0.00 C HETATM 29 C00 NON A 1 -1.875 -0.590 4.990 1.00 0.00 C HETATM 30 C00 NON A 1 -1.892 4.301 4.973 1.00 0.00 C HETATM 31 C00 NON A 1 2.476 -0.590 4.975 1.00 0.00 C HETATM 32 C00 NON A 1 2.473 4.304 4.969 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -0.432 4.553 10.510 1.00 0.00 C HETATM 66 C00 NON A 1 0.801 3.928 10.793 1.00 0.00 C HETATM 67 C00 NON A 1 -1.583 3.722 10.307 1.00 0.00 C HETATM 68 C00 NON A 1 -1.502 2.307 10.492 1.00 0.00 C HETATM 69 C00 NON A 1 0.901 2.547 10.841 1.00 0.00 C HETATM 70 C00 NON A 1 -0.232 1.724 10.705 1.00 0.00 C HETATM 71 C00 NON A 1 -0.083 0.251 10.856 1.00 0.00 C HETATM 72 C00 NON A 1 -0.456 4.318 13.926 1.00 0.00 C HETATM 73 C00 NON A 1 0.812 3.802 14.182 1.00 0.00 C HETATM 74 C00 NON A 1 -1.539 3.456 13.789 1.00 0.00 C HETATM 75 C00 NON A 1 -1.358 2.083 13.933 1.00 0.00 C HETATM 76 C00 NON A 1 0.990 2.430 14.311 1.00 0.00 C HETATM 77 C00 NON A 1 -0.092 1.550 14.194 1.00 0.00 C HETATM 78 C00 NON A 1 0.100 0.072 14.367 1.00 0.00 C HETATM 79 Fe00 NON A 1 -0.592 -0.186 8.261 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -0.626 4.691 8.372 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 3.738 -0.179 8.243 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 3.737 4.716 8.233 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.499 2.282 8.382 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.489 -2.609 8.239 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.867 2.286 8.254 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.873 -2.616 8.241 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 0.755 1.517 7.134 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 0.748 -3.378 7.193 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -3.598 1.544 7.212 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -3.611 -3.360 7.187 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.511 -0.910 7.178 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.496 3.992 7.158 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.851 -0.912 7.188 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.867 3.983 7.133 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.447 0.869 6.209 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.433 -4.028 6.195 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.924 0.873 6.188 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.914 -4.020 6.188 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.658 -1.580 6.197 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.700 3.308 6.192 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.686 -1.581 6.190 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.678 3.307 6.187 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.502 -2.278 5.011 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.498 2.619 4.994 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.850 -2.275 5.017 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.866 2.614 5.008 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 0.712 0.172 5.001 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.707 -4.718 5.009 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -3.643 0.178 5.014 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.648 -4.712 5.002 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.723 -1.554 3.758 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.725 3.334 3.764 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.635 -1.554 3.755 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.634 3.345 3.751 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -1.444 0.883 3.771 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.451 -4.013 3.764 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 2.905 0.880 3.757 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.905 -4.009 3.758 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 206 NON A 1 END HEADER UNKNOWN TITLE Toluene configuration Tol-S7 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.657 5.485 10.758 1.00 0.00 H HETATM 2 H00 NON A 1 1.661 4.580 10.826 1.00 0.00 H HETATM 3 H00 NON A 1 -2.583 3.931 10.382 1.00 0.00 H HETATM 4 H00 NON A 1 2.031 2.134 10.883 1.00 0.00 H HETATM 5 H00 NON A 1 -2.228 1.502 10.753 1.00 0.00 H HETATM 6 H00 NON A 1 -0.742 -0.411 10.584 1.00 0.00 H HETATM 7 H00 NON A 1 0.339 -0.073 11.944 1.00 0.00 H HETATM 8 H00 NON A 1 1.027 -0.176 10.319 1.00 0.00 H HETATM 9 H00 NON A 1 -2.704 2.643 14.119 1.00 0.00 H HETATM 10 H00 NON A 1 -1.768 4.937 13.873 1.00 0.00 H HETATM 11 H00 NON A 1 -1.156 0.694 14.260 1.00 0.00 H HETATM 12 H00 NON A 1 0.679 5.273 13.757 1.00 0.00 H HETATM 13 H00 NON A 1 1.292 1.044 14.166 1.00 0.00 H HETATM 14 H00 NON A 1 3.134 2.433 13.538 1.00 0.00 H HETATM 15 H00 NON A 1 3.105 3.751 14.733 1.00 0.00 H HETATM 16 H00 NON A 1 2.863 4.109 13.017 1.00 0.00 H HETATM 17 C00 NON A 1 2.060 0.603 8.076 1.00 0.00 C HETATM 18 C00 NON A 1 2.061 -4.308 8.089 1.00 0.00 C HETATM 19 C00 NON A 1 -2.283 0.598 8.063 1.00 0.00 C HETATM 20 C00 NON A 1 -2.280 -4.296 8.039 1.00 0.00 C HETATM 21 C00 NON A 1 0.219 -1.874 8.085 1.00 0.00 C HETATM 22 C00 NON A 1 0.136 3.021 7.925 1.00 0.00 C HETATM 23 C00 NON A 1 -4.145 -1.865 8.112 1.00 0.00 C HETATM 24 C00 NON A 1 -4.149 3.036 8.111 1.00 0.00 C HETATM 25 C00 NON A 1 -0.273 1.859 4.963 1.00 0.00 C HETATM 26 C00 NON A 1 -0.276 -3.029 4.944 1.00 0.00 C HETATM 27 C00 NON A 1 4.081 1.862 4.915 1.00 0.00 C HETATM 28 C00 NON A 1 4.086 -3.028 4.929 1.00 0.00 C HETATM 29 C00 NON A 1 -1.877 -0.595 4.991 1.00 0.00 C HETATM 30 C00 NON A 1 -1.892 4.299 4.975 1.00 0.00 C HETATM 31 C00 NON A 1 2.475 -0.596 4.976 1.00 0.00 C HETATM 32 C00 NON A 1 2.470 4.300 4.969 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -0.463 4.446 10.498 1.00 0.00 C HETATM 66 C00 NON A 1 0.818 3.903 10.696 1.00 0.00 C HETATM 67 C00 NON A 1 -1.569 3.539 10.320 1.00 0.00 C HETATM 68 C00 NON A 1 -1.374 2.136 10.513 1.00 0.00 C HETATM 69 C00 NON A 1 1.019 2.527 10.744 1.00 0.00 C HETATM 70 C00 NON A 1 -0.063 1.635 10.693 1.00 0.00 C HETATM 71 C00 NON A 1 0.149 0.170 10.886 1.00 0.00 C HETATM 72 C00 NON A 1 -1.625 2.795 14.092 1.00 0.00 C HETATM 73 C00 NON A 1 -1.098 4.079 13.955 1.00 0.00 C HETATM 74 C00 NON A 1 -0.761 1.706 14.172 1.00 0.00 C HETATM 75 C00 NON A 1 0.618 1.901 14.119 1.00 0.00 C HETATM 76 C00 NON A 1 0.279 4.267 13.903 1.00 0.00 C HETATM 77 C00 NON A 1 1.160 3.181 13.965 1.00 0.00 C HETATM 78 C00 NON A 1 2.640 3.376 13.806 1.00 0.00 C HETATM 79 Fe00 NON A 1 -0.596 -0.192 8.261 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -0.634 4.674 8.372 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 3.737 -0.187 8.243 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 3.735 4.708 8.236 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.500 2.264 8.404 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.489 -2.620 8.250 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.862 2.276 8.258 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.869 -2.628 8.243 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 0.751 1.505 7.131 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 0.742 -3.389 7.203 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -3.601 1.537 7.218 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -3.614 -3.368 7.193 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.506 -0.920 7.181 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.492 3.979 7.157 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.854 -0.922 7.191 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.869 3.972 7.150 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.451 0.864 6.213 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.441 -4.033 6.202 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.922 0.866 6.188 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.911 -4.027 6.188 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.663 -1.587 6.201 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.708 3.298 6.192 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.684 -1.589 6.192 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.676 3.301 6.189 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.497 -2.282 5.013 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.498 2.614 4.994 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.852 -2.280 5.018 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.868 2.612 5.009 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 0.710 0.166 5.002 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.703 -4.722 5.012 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -3.645 0.174 5.016 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.649 -4.717 5.005 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.724 -1.558 3.759 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.726 3.331 3.764 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.632 -1.557 3.756 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.634 3.343 3.752 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -1.445 0.880 3.773 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.452 -4.016 3.766 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 2.905 0.876 3.759 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.903 -4.012 3.758 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 206 NON A 1 END HEADER UNKNOWN TITLE Toluene configuration Tol-S8 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.491 5.498 10.700 1.00 0.00 H HETATM 2 H00 NON A 1 1.771 4.491 10.849 1.00 0.00 H HETATM 3 H00 NON A 1 -2.502 4.019 10.394 1.00 0.00 H HETATM 4 H00 NON A 1 2.022 2.033 10.986 1.00 0.00 H HETATM 5 H00 NON A 1 -2.231 1.564 10.760 1.00 0.00 H HETATM 6 H00 NON A 1 -0.824 -0.410 10.657 1.00 0.00 H HETATM 7 H00 NON A 1 0.376 -0.100 11.924 1.00 0.00 H HETATM 8 H00 NON A 1 0.929 -0.239 10.265 1.00 0.00 H HETATM 9 H00 NON A 1 0.067 0.635 14.338 1.00 0.00 H HETATM 10 H00 NON A 1 -2.227 1.542 14.001 1.00 0.00 H HETATM 11 H00 NON A 1 2.022 2.159 14.251 1.00 0.00 H HETATM 12 H00 NON A 1 -2.554 3.969 13.617 1.00 0.00 H HETATM 13 H00 NON A 1 1.691 4.583 13.906 1.00 0.00 H HETATM 14 H00 NON A 1 0.256 6.405 13.189 1.00 0.00 H HETATM 15 H00 NON A 1 -0.943 6.436 14.498 1.00 0.00 H HETATM 16 H00 NON A 1 -1.463 6.109 12.837 1.00 0.00 H HETATM 17 C00 NON A 1 2.059 0.600 8.069 1.00 0.00 C HETATM 18 C00 NON A 1 2.056 -4.308 8.088 1.00 0.00 C HETATM 19 C00 NON A 1 -2.284 0.597 8.063 1.00 0.00 C HETATM 20 C00 NON A 1 -2.275 -4.300 8.032 1.00 0.00 C HETATM 21 C00 NON A 1 0.216 -1.877 8.078 1.00 0.00 C HETATM 22 C00 NON A 1 0.145 3.019 7.922 1.00 0.00 C HETATM 23 C00 NON A 1 -4.143 -1.869 8.110 1.00 0.00 C HETATM 24 C00 NON A 1 -4.149 3.036 8.108 1.00 0.00 C HETATM 25 C00 NON A 1 -0.275 1.858 4.963 1.00 0.00 C HETATM 26 C00 NON A 1 -0.275 -3.031 4.937 1.00 0.00 C HETATM 27 C00 NON A 1 4.081 1.862 4.912 1.00 0.00 C HETATM 28 C00 NON A 1 4.088 -3.029 4.920 1.00 0.00 C HETATM 29 C00 NON A 1 -1.878 -0.596 4.988 1.00 0.00 C HETATM 30 C00 NON A 1 -1.892 4.298 4.971 1.00 0.00 C HETATM 31 C00 NON A 1 2.472 -0.596 4.972 1.00 0.00 C HETATM 32 C00 NON A 1 2.470 4.299 4.960 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 -0.357 4.441 10.474 1.00 0.00 C HETATM 66 C00 NON A 1 0.900 3.851 10.704 1.00 0.00 C HETATM 67 C00 NON A 1 -1.508 3.582 10.315 1.00 0.00 C HETATM 68 C00 NON A 1 -1.361 2.171 10.504 1.00 0.00 C HETATM 69 C00 NON A 1 1.040 2.469 10.785 1.00 0.00 C HETATM 70 C00 NON A 1 -0.072 1.620 10.700 1.00 0.00 C HETATM 71 C00 NON A 1 0.103 0.145 10.885 1.00 0.00 C HETATM 72 C00 NON A 1 -0.080 1.700 14.173 1.00 0.00 C HETATM 73 C00 NON A 1 -1.364 2.212 13.987 1.00 0.00 C HETATM 74 C00 NON A 1 1.014 2.557 14.145 1.00 0.00 C HETATM 75 C00 NON A 1 0.824 3.920 13.954 1.00 0.00 C HETATM 76 C00 NON A 1 -1.548 3.576 13.783 1.00 0.00 C HETATM 77 C00 NON A 1 -0.456 4.454 13.774 1.00 0.00 C HETATM 78 C00 NON A 1 -0.658 5.928 13.564 1.00 0.00 C HETATM 79 Fe00 NON A 1 -0.599 -0.196 8.256 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -0.627 4.671 8.369 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 3.735 -0.192 8.238 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 3.733 4.708 8.231 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.492 2.263 8.406 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.491 -2.622 8.244 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.861 2.274 8.256 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.866 -2.627 8.235 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 0.751 1.502 7.126 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 0.742 -3.391 7.194 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -3.600 1.536 7.219 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -3.614 -3.372 7.189 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.503 -0.922 7.171 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.495 3.980 7.151 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.855 -0.924 7.186 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.866 3.970 7.149 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.454 0.863 6.211 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.441 -4.036 6.197 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.922 0.866 6.184 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.911 -4.027 6.182 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.664 -1.591 6.196 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.705 3.298 6.192 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.684 -1.590 6.186 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.677 3.300 6.185 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.498 -2.283 5.006 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.497 2.613 4.988 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.852 -2.282 5.014 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.867 2.611 5.011 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 0.706 0.164 4.996 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 0.703 -4.724 5.007 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -3.646 0.174 5.013 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -3.650 -4.720 5.004 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.725 -1.557 3.755 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.727 3.329 3.763 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.634 -1.555 3.753 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.635 3.341 3.749 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -1.445 0.880 3.770 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -1.452 -4.016 3.762 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 2.905 0.876 3.756 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 2.904 -4.012 3.754 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 206 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene flat lowest minimum 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.914 3.590 10.543 1.00 0.00 H HETATM 2 H00 NON A 1 4.151 2.512 10.655 1.00 0.00 H HETATM 3 H00 NON A 1 -0.550 3.389 10.792 1.00 0.00 H HETATM 4 H00 NON A 1 4.340 0.036 10.879 1.00 0.00 H HETATM 5 H00 NON A 1 -0.194 -1.542 10.820 1.00 0.00 H HETATM 6 H00 NON A 1 1.751 -2.379 10.294 1.00 0.00 H HETATM 7 H00 NON A 1 1.862 -2.019 12.011 1.00 0.00 H HETATM 8 H00 NON A 1 3.351 -2.120 11.042 1.00 0.00 H HETATM 9 H00 NON A 1 -2.610 1.989 10.802 1.00 0.00 H HETATM 10 H00 NON A 1 -2.400 -0.520 10.600 1.00 0.00 H HETATM 11 C00 NON A 1 2.052 0.638 7.930 1.00 0.00 C HETATM 12 C00 NON A 1 1.975 -4.301 8.094 1.00 0.00 C HETATM 13 C00 NON A 1 -2.284 0.617 7.954 1.00 0.00 C HETATM 14 C00 NON A 1 -2.395 -4.308 8.105 1.00 0.00 C HETATM 15 C00 NON A 1 0.113 -1.837 8.045 1.00 0.00 C HETATM 16 C00 NON A 1 0.093 3.031 7.944 1.00 0.00 C HETATM 17 C00 NON A 1 -4.236 -1.836 8.096 1.00 0.00 C HETATM 18 C00 NON A 1 -4.267 3.026 8.071 1.00 0.00 C HETATM 19 C00 NON A 1 -0.285 1.863 4.974 1.00 0.00 C HETATM 20 C00 NON A 1 -0.307 -3.025 4.986 1.00 0.00 C HETATM 21 C00 NON A 1 4.067 1.870 4.967 1.00 0.00 C HETATM 22 C00 NON A 1 4.055 -3.024 4.993 1.00 0.00 C HETATM 23 C00 NON A 1 -1.898 -0.593 4.967 1.00 0.00 C HETATM 24 C00 NON A 1 -1.917 4.307 4.896 1.00 0.00 C HETATM 25 C00 NON A 1 2.459 -0.590 4.970 1.00 0.00 C HETATM 26 C00 NON A 1 2.454 4.310 4.968 1.00 0.00 C HETATM 27 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 1.999 2.510 10.422 1.00 0.00 C HETATM 60 C00 NON A 1 3.282 1.899 10.441 1.00 0.00 C HETATM 61 C00 NON A 1 0.820 1.725 10.523 1.00 0.00 C HETATM 62 C00 NON A 1 0.938 0.309 10.629 1.00 0.00 C HETATM 63 C00 NON A 1 3.377 0.470 10.614 1.00 0.00 C HETATM 64 C00 NON A 1 2.226 -0.308 10.739 1.00 0.00 C HETATM 65 C00 NON A 1 2.311 -1.772 11.034 1.00 0.00 C HETATM 66 C00 NON A 1 -1.665 1.552 10.490 1.00 0.00 C HETATM 67 C00 NON A 1 -1.524 0.107 10.466 1.00 0.00 C HETATM 68 C00 NON A 1 -0.485 2.336 10.512 1.00 0.00 C HETATM 69 C00 NON A 1 -0.254 -0.480 10.595 1.00 0.00 C HETATM 70 Fe00 NON A 1 -0.710 -0.242 8.499 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -0.673 4.730 8.232 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 3.667 -0.165 8.399 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 3.686 4.741 8.242 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -1.466 2.228 8.514 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -1.568 -2.645 8.224 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 2.800 2.275 8.408 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 2.786 -2.619 8.256 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 0.680 1.520 7.101 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 0.678 -3.361 7.185 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -3.653 1.536 7.188 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -3.684 -3.355 7.187 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 1.433 -0.907 7.154 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 1.447 3.978 7.172 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -2.930 -0.914 7.188 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -2.897 3.943 7.249 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -1.467 0.853 6.205 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -1.515 -4.049 6.186 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 2.900 0.863 6.193 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 2.850 -4.026 6.198 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -0.724 -1.574 6.209 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -0.755 3.318 6.169 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 3.626 -1.574 6.219 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.629 3.314 6.218 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 1.468 -2.276 5.006 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 1.478 2.625 5.003 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -2.888 -2.272 5.016 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -2.885 2.623 5.015 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 0.693 0.170 4.983 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.677 -4.720 5.005 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -3.661 0.178 5.009 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.687 -4.728 5.032 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -0.736 -1.562 3.769 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -0.721 3.329 3.752 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 3.626 -1.561 3.776 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 3.628 3.339 3.771 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -1.454 0.888 3.772 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.455 -3.998 3.751 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 2.906 0.888 3.765 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.904 -4.008 3.764 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 197 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene vertical 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 0.960 1.422 16.083 1.00 0.00 H HETATM 2 H00 NON A 1 1.121 3.799 15.402 1.00 0.00 H HETATM 3 H00 NON A 1 0.843 -0.954 15.463 1.00 0.00 H HETATM 4 H00 NON A 1 1.476 4.398 13.021 1.00 0.00 H HETATM 5 H00 NON A 1 1.508 0.187 10.669 1.00 0.00 H HETATM 6 H00 NON A 1 0.948 2.367 10.241 1.00 0.00 H HETATM 7 H00 NON A 1 2.711 2.442 10.534 1.00 0.00 H HETATM 8 H00 NON A 1 1.688 3.881 10.788 1.00 0.00 H HETATM 9 H00 NON A 1 0.876 -2.741 13.742 1.00 0.00 H HETATM 10 H00 NON A 1 1.210 -2.142 11.336 1.00 0.00 H HETATM 11 C00 NON A 1 1.976 0.603 8.082 1.00 0.00 C HETATM 12 C00 NON A 1 1.969 -4.298 8.101 1.00 0.00 C HETATM 13 C00 NON A 1 -2.391 0.599 8.102 1.00 0.00 C HETATM 14 C00 NON A 1 -2.388 -4.295 8.097 1.00 0.00 C HETATM 15 C00 NON A 1 0.120 -1.856 8.106 1.00 0.00 C HETATM 16 C00 NON A 1 0.111 3.039 8.072 1.00 0.00 C HETATM 17 C00 NON A 1 -4.235 -1.861 8.098 1.00 0.00 C HETATM 18 C00 NON A 1 -4.230 3.040 8.090 1.00 0.00 C HETATM 19 C00 NON A 1 -0.297 1.865 4.977 1.00 0.00 C HETATM 20 C00 NON A 1 -0.298 -3.027 4.978 1.00 0.00 C HETATM 21 C00 NON A 1 4.056 1.865 4.980 1.00 0.00 C HETATM 22 C00 NON A 1 4.058 -3.028 4.978 1.00 0.00 C HETATM 23 C00 NON A 1 -1.908 -0.589 4.943 1.00 0.00 C HETATM 24 C00 NON A 1 -1.909 4.307 4.940 1.00 0.00 C HETATM 25 C00 NON A 1 2.451 -0.587 4.950 1.00 0.00 C HETATM 26 C00 NON A 1 2.448 4.307 4.947 1.00 0.00 C HETATM 27 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 1.105 1.688 15.034 1.00 0.00 C HETATM 60 C00 NON A 1 1.198 3.006 14.659 1.00 0.00 C HETATM 61 C00 NON A 1 1.163 0.657 14.062 1.00 0.00 C HETATM 62 C00 NON A 1 1.357 1.002 12.681 1.00 0.00 C HETATM 63 C00 NON A 1 1.397 3.346 13.304 1.00 0.00 C HETATM 64 C00 NON A 1 1.502 2.380 12.322 1.00 0.00 C HETATM 65 C00 NON A 1 1.716 2.792 10.900 1.00 0.00 C HETATM 66 C00 NON A 1 1.011 -1.699 13.453 1.00 0.00 C HETATM 67 C00 NON A 1 1.198 -1.362 12.099 1.00 0.00 C HETATM 68 C00 NON A 1 0.996 -0.706 14.411 1.00 0.00 C HETATM 69 C00 NON A 1 1.369 -0.047 11.725 1.00 0.00 C HETATM 70 Fe00 NON A 1 -0.696 -0.173 8.264 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -0.695 4.723 8.254 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 3.664 -0.177 8.264 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 3.668 4.726 8.249 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -1.569 2.272 8.252 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -1.565 -2.622 8.257 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 2.796 2.276 8.275 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 2.791 -2.625 8.261 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 0.675 1.530 7.177 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 0.674 -3.363 7.191 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -3.684 1.529 7.186 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -3.679 -3.362 7.181 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 1.427 -0.920 7.207 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 1.428 3.978 7.191 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -2.928 -0.919 7.203 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -2.926 3.978 7.194 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -1.510 0.867 6.198 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -1.508 -4.026 6.196 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 2.846 0.869 6.202 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 2.845 -4.024 6.197 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -0.729 -1.569 6.202 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -0.731 3.323 6.194 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 3.626 -1.572 6.203 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.625 3.322 6.202 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 1.466 -2.268 5.017 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 1.468 2.625 5.012 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -2.888 -2.268 5.015 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -2.890 2.625 5.012 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 0.680 0.175 5.012 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.679 -4.717 5.012 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -3.678 0.176 5.013 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.678 -4.719 5.012 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -0.728 -1.563 3.764 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -0.728 3.332 3.761 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 3.627 -1.563 3.764 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 3.627 3.332 3.765 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -1.456 0.890 3.763 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.456 -4.004 3.761 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 2.900 0.889 3.764 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.899 -4.005 3.763 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 197 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene flat stacked 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.975 3.544 10.552 1.00 0.00 H HETATM 2 H00 NON A 1 4.201 2.436 10.594 1.00 0.00 H HETATM 3 H00 NON A 1 -0.481 3.369 10.779 1.00 0.00 H HETATM 4 H00 NON A 1 4.353 -0.034 10.811 1.00 0.00 H HETATM 5 H00 NON A 1 -0.187 -1.559 10.769 1.00 0.00 H HETATM 6 H00 NON A 1 1.729 -2.428 10.097 1.00 0.00 H HETATM 7 H00 NON A 1 1.856 -2.136 11.813 1.00 0.00 H HETATM 8 H00 NON A 1 3.347 -2.213 10.851 1.00 0.00 H HETATM 9 H00 NON A 1 -2.553 2.001 10.826 1.00 0.00 H HETATM 10 H00 NON A 1 -2.386 -0.509 10.602 1.00 0.00 H HETATM 11 H00 NON A 1 -1.746 2.125 13.748 1.00 0.00 H HETATM 12 H00 NON A 1 -0.660 4.349 13.672 1.00 0.00 H HETATM 13 H00 NON A 1 -1.570 -0.323 13.862 1.00 0.00 H HETATM 14 H00 NON A 1 1.819 4.526 13.723 1.00 0.00 H HETATM 15 H00 NON A 1 3.377 -0.004 14.205 1.00 0.00 H HETATM 16 H00 NON A 1 4.111 2.045 13.065 1.00 0.00 H HETATM 17 H00 NON A 1 4.098 2.140 14.832 1.00 0.00 H HETATM 18 H00 NON A 1 3.951 3.624 13.870 1.00 0.00 H HETATM 19 H00 NON A 1 -0.201 -2.369 14.073 1.00 0.00 H HETATM 20 H00 NON A 1 2.283 -2.195 14.261 1.00 0.00 H HETATM 21 C00 NON A 1 2.054 0.636 7.910 1.00 0.00 C HETATM 22 C00 NON A 1 1.972 -4.301 8.089 1.00 0.00 C HETATM 23 C00 NON A 1 -2.287 0.617 7.949 1.00 0.00 C HETATM 24 C00 NON A 1 -2.393 -4.309 8.108 1.00 0.00 C HETATM 25 C00 NON A 1 0.109 -1.832 8.016 1.00 0.00 C HETATM 26 C00 NON A 1 0.097 3.029 7.941 1.00 0.00 C HETATM 27 C00 NON A 1 -4.235 -1.835 8.085 1.00 0.00 C HETATM 28 C00 NON A 1 -4.265 3.029 8.061 1.00 0.00 C HETATM 29 C00 NON A 1 -0.284 1.863 4.973 1.00 0.00 C HETATM 30 C00 NON A 1 -0.307 -3.027 4.982 1.00 0.00 C HETATM 31 C00 NON A 1 4.069 1.872 4.959 1.00 0.00 C HETATM 32 C00 NON A 1 4.055 -3.025 4.991 1.00 0.00 C HETATM 33 C00 NON A 1 -1.899 -0.593 4.962 1.00 0.00 C HETATM 34 C00 NON A 1 -1.916 4.307 4.894 1.00 0.00 C HETATM 35 C00 NON A 1 2.457 -0.592 4.968 1.00 0.00 C HETATM 36 C00 NON A 1 2.455 4.311 4.968 1.00 0.00 C HETATM 37 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 52 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 53 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 60 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 61 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 64 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 65 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 68 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 69 C00 NON A 1 2.046 2.473 10.368 1.00 0.00 C HETATM 70 C00 NON A 1 3.323 1.843 10.362 1.00 0.00 C HETATM 71 C00 NON A 1 0.858 1.696 10.479 1.00 0.00 C HETATM 72 C00 NON A 1 0.963 0.275 10.541 1.00 0.00 C HETATM 73 C00 NON A 1 3.403 0.408 10.514 1.00 0.00 C HETATM 74 C00 NON A 1 2.241 -0.370 10.621 1.00 0.00 C HETATM 75 C00 NON A 1 2.310 -1.851 10.852 1.00 0.00 C HETATM 76 C00 NON A 1 -1.622 1.551 10.491 1.00 0.00 C HETATM 77 C00 NON A 1 -1.505 0.107 10.454 1.00 0.00 C HETATM 78 C00 NON A 1 -0.437 2.318 10.496 1.00 0.00 C HETATM 79 C00 NON A 1 -0.240 -0.501 10.528 1.00 0.00 C HETATM 80 C00 NON A 1 -0.660 2.212 13.795 1.00 0.00 C HETATM 81 C00 NON A 1 -0.055 3.445 13.748 1.00 0.00 C HETATM 82 C00 NON A 1 0.114 1.030 13.904 1.00 0.00 C HETATM 83 C00 NON A 1 1.543 1.138 13.971 1.00 0.00 C HETATM 84 C00 NON A 1 1.351 3.543 13.782 1.00 0.00 C HETATM 85 C00 NON A 1 2.159 2.427 13.900 1.00 0.00 C HETATM 86 C00 NON A 1 3.654 2.569 13.921 1.00 0.00 C HETATM 87 C00 NON A 1 0.276 -1.390 14.056 1.00 0.00 C HETATM 88 C00 NON A 1 1.680 -1.293 14.152 1.00 0.00 C HETATM 89 C00 NON A 1 -0.484 -0.252 13.938 1.00 0.00 C HETATM 90 C00 NON A 1 2.291 -0.060 14.114 1.00 0.00 C HETATM 91 Fe00 NON A 1 -0.711 -0.240 8.476 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -0.670 4.729 8.231 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.666 -0.168 8.383 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 3.682 4.739 8.241 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.459 2.226 8.508 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.567 -2.645 8.219 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.806 2.269 8.380 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.784 -2.620 8.263 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.681 1.521 7.087 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.678 -3.362 7.177 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.653 1.536 7.179 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.685 -3.359 7.189 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.434 -0.907 7.127 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.447 3.979 7.168 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.928 -0.916 7.181 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.893 3.944 7.251 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.467 0.855 6.199 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.515 -4.048 6.185 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.904 0.864 6.181 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.850 -4.025 6.198 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.726 -1.575 6.198 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.755 3.320 6.167 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.626 -1.577 6.215 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.632 3.316 6.212 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.469 -2.279 4.998 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.479 2.626 4.998 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.889 -2.273 5.012 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.884 2.624 5.013 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 0.691 0.170 4.974 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.677 -4.722 5.002 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -3.661 0.177 5.004 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.686 -4.728 5.031 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.737 -1.563 3.765 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.721 3.328 3.751 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.626 -1.562 3.774 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.629 3.340 3.768 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -1.454 0.889 3.769 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.454 -3.999 3.750 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 2.905 0.887 3.760 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.905 -4.008 3.763 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 213 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 214 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 215 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 216 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 217 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 218 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 218 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene vertical stacked 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 40.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.025000 0.00000 HETATM 1 H00 NON A 1 1.458 0.169 16.020 1.00 0.00 H HETATM 2 H00 NON A 1 1.178 -2.264 15.616 1.00 0.00 H HETATM 3 H00 NON A 1 1.481 2.465 15.155 1.00 0.00 H HETATM 4 H00 NON A 1 0.900 -3.119 13.300 1.00 0.00 H HETATM 5 H00 NON A 1 1.079 0.785 10.490 1.00 0.00 H HETATM 6 H00 NON A 1 1.841 -1.591 10.405 1.00 0.00 H HETATM 7 H00 NON A 1 0.106 -1.279 10.434 1.00 0.00 H HETATM 8 H00 NON A 1 0.716 -2.834 11.013 1.00 0.00 H HETATM 9 H00 NON A 1 1.461 4.050 13.252 1.00 0.00 H HETATM 10 H00 NON A 1 1.268 3.193 10.913 1.00 0.00 H HETATM 11 H00 NON A 1 -2.418 1.183 16.057 1.00 0.00 H HETATM 12 H00 NON A 1 -2.223 3.607 15.551 1.00 0.00 H HETATM 13 H00 NON A 1 -2.585 -1.130 15.283 1.00 0.00 H HETATM 14 H00 NON A 1 -2.144 4.387 13.199 1.00 0.00 H HETATM 15 H00 NON A 1 -2.544 0.380 10.546 1.00 0.00 H HETATM 16 H00 NON A 1 -3.205 2.699 10.400 1.00 0.00 H HETATM 17 H00 NON A 1 -1.417 2.507 10.399 1.00 0.00 H HETATM 18 H00 NON A 1 -2.163 4.040 10.916 1.00 0.00 H HETATM 19 H00 NON A 1 -2.733 -2.782 13.442 1.00 0.00 H HETATM 20 H00 NON A 1 -2.736 -2.000 11.063 1.00 0.00 H HETATM 21 C00 NON A 1 2.005 0.588 8.074 1.00 0.00 C HETATM 22 C00 NON A 1 1.997 -4.297 8.093 1.00 0.00 C HETATM 23 C00 NON A 1 -2.342 0.597 8.068 1.00 0.00 C HETATM 24 C00 NON A 1 -2.351 -4.305 8.088 1.00 0.00 C HETATM 25 C00 NON A 1 0.117 -1.861 8.027 1.00 0.00 C HETATM 26 C00 NON A 1 0.137 3.034 8.075 1.00 0.00 C HETATM 27 C00 NON A 1 -4.221 -1.865 8.095 1.00 0.00 C HETATM 28 C00 NON A 1 -4.229 3.032 8.080 1.00 0.00 C HETATM 29 C00 NON A 1 -0.293 1.865 4.949 1.00 0.00 C HETATM 30 C00 NON A 1 -0.291 -3.031 4.939 1.00 0.00 C HETATM 31 C00 NON A 1 4.064 1.867 4.945 1.00 0.00 C HETATM 32 C00 NON A 1 4.062 -3.029 4.947 1.00 0.00 C HETATM 33 C00 NON A 1 -1.903 -0.587 4.926 1.00 0.00 C HETATM 34 C00 NON A 1 -1.903 4.304 4.930 1.00 0.00 C HETATM 35 C00 NON A 1 2.454 -0.591 4.938 1.00 0.00 C HETATM 36 C00 NON A 1 2.455 4.304 4.932 1.00 0.00 C HETATM 37 C00 NON A 1 1.888 0.590 1.673 1.00 0.00 C HETATM 38 C00 NON A 1 1.888 -4.304 1.673 1.00 0.00 C HETATM 39 C00 NON A 1 -2.469 0.590 1.673 1.00 0.00 C HETATM 40 C00 NON A 1 -2.468 -4.304 1.673 1.00 0.00 C HETATM 41 C00 NON A 1 0.292 -1.863 1.672 1.00 0.00 C HETATM 42 C00 NON A 1 0.292 3.032 1.673 1.00 0.00 C HETATM 43 C00 NON A 1 -4.064 -1.862 1.672 1.00 0.00 C HETATM 44 C00 NON A 1 -4.064 3.032 1.672 1.00 0.00 C HETATM 45 C00 NON A 1 -0.293 1.863 -1.673 1.00 0.00 C HETATM 46 C00 NON A 1 -0.292 -3.031 -1.673 1.00 0.00 C HETATM 47 C00 NON A 1 4.063 1.863 -1.673 1.00 0.00 C HETATM 48 C00 NON A 1 4.063 -3.031 -1.673 1.00 0.00 C HETATM 49 C00 NON A 1 -1.887 -0.590 -1.673 1.00 0.00 C HETATM 50 C00 NON A 1 -1.887 4.305 -1.673 1.00 0.00 C HETATM 51 C00 NON A 1 2.469 -0.590 -1.673 1.00 0.00 C HETATM 52 C00 NON A 1 2.469 4.305 -1.673 1.00 0.00 C HETATM 53 C00 NON A 1 1.892 0.585 -4.966 1.00 0.00 C HETATM 54 C00 NON A 1 1.892 -4.310 -4.967 1.00 0.00 C HETATM 55 C00 NON A 1 -2.464 0.585 -4.966 1.00 0.00 C HETATM 56 C00 NON A 1 -2.464 -4.310 -4.967 1.00 0.00 C HETATM 57 C00 NON A 1 0.287 -1.873 -4.967 1.00 0.00 C HETATM 58 C00 NON A 1 0.287 3.022 -4.967 1.00 0.00 C HETATM 59 C00 NON A 1 -4.069 -1.873 -4.967 1.00 0.00 C HETATM 60 C00 NON A 1 -4.069 3.022 -4.967 1.00 0.00 C HETATM 61 C00 NON A 1 -0.154 1.863 -8.109 1.00 0.00 C HETATM 62 C00 NON A 1 -0.154 -3.032 -8.109 1.00 0.00 C HETATM 63 C00 NON A 1 4.202 1.863 -8.109 1.00 0.00 C HETATM 64 C00 NON A 1 4.202 -3.032 -8.109 1.00 0.00 C HETATM 65 C00 NON A 1 -2.029 -0.594 -8.105 1.00 0.00 C HETATM 66 C00 NON A 1 -2.029 4.301 -8.105 1.00 0.00 C HETATM 67 C00 NON A 1 2.327 -0.594 -8.105 1.00 0.00 C HETATM 68 C00 NON A 1 2.327 4.301 -8.105 1.00 0.00 C HETATM 69 C00 NON A 1 1.333 -0.217 15.006 1.00 0.00 C HETATM 70 C00 NON A 1 1.179 -1.563 14.781 1.00 0.00 C HETATM 71 C00 NON A 1 1.311 0.698 13.923 1.00 0.00 C HETATM 72 C00 NON A 1 1.177 0.208 12.582 1.00 0.00 C HETATM 73 C00 NON A 1 1.024 -2.047 13.466 1.00 0.00 C HETATM 74 C00 NON A 1 1.038 -1.199 12.375 1.00 0.00 C HETATM 75 C00 NON A 1 0.922 -1.756 11.003 1.00 0.00 C HETATM 76 C00 NON A 1 1.384 2.978 13.072 1.00 0.00 C HETATM 77 C00 NON A 1 1.280 2.493 11.753 1.00 0.00 C HETATM 78 C00 NON A 1 1.398 2.095 14.131 1.00 0.00 C HETATM 79 C00 NON A 1 1.174 1.141 11.515 1.00 0.00 C HETATM 80 C00 NON A 1 -2.395 1.536 15.024 1.00 0.00 C HETATM 81 C00 NON A 1 -2.283 2.876 14.744 1.00 0.00 C HETATM 82 C00 NON A 1 -2.466 0.588 13.975 1.00 0.00 C HETATM 83 C00 NON A 1 -2.439 1.035 12.616 1.00 0.00 C HETATM 84 C00 NON A 1 -2.243 3.321 13.408 1.00 0.00 C HETATM 85 C00 NON A 1 -2.312 2.435 12.351 1.00 0.00 C HETATM 86 C00 NON A 1 -2.285 2.951 10.948 1.00 0.00 C HETATM 87 C00 NON A 1 -2.651 -1.718 13.219 1.00 0.00 C HETATM 88 C00 NON A 1 -2.646 -1.278 11.878 1.00 0.00 C HETATM 89 C00 NON A 1 -2.575 -0.800 14.242 1.00 0.00 C HETATM 90 C00 NON A 1 -2.544 0.066 11.589 1.00 0.00 C HETATM 91 Fe00 NON A 1 -0.658 -0.173 8.247 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -0.652 4.732 8.246 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.694 -0.174 8.269 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 3.687 4.723 8.265 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.550 2.281 8.286 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.561 -2.619 8.250 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.801 2.272 8.262 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.801 -2.616 8.263 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.687 1.522 7.179 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.691 -3.375 7.167 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.666 1.523 7.182 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.671 -3.375 7.189 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.456 -0.924 7.165 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.459 3.970 7.193 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.905 -0.925 7.194 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.905 3.971 7.188 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.495 0.871 6.186 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.496 -4.025 6.182 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.867 0.872 6.187 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.865 -4.026 6.187 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.721 -1.576 6.175 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.718 3.321 6.192 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.644 -1.575 6.192 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.640 3.321 6.188 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.478 -2.279 5.002 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.475 2.619 5.008 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.883 -2.275 5.010 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.881 2.619 5.011 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 0.684 0.172 5.004 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.685 -4.727 5.009 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -3.672 0.172 5.010 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.673 -4.724 5.009 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.730 -1.567 3.752 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.729 3.327 3.759 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.627 -1.566 3.759 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.627 3.328 3.757 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -1.455 0.884 3.756 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.456 -4.014 3.755 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 2.901 0.881 3.758 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.901 -4.013 3.757 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.452 -0.887 2.876 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 1.450 4.007 2.877 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.907 -0.887 2.878 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -2.905 4.007 2.878 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.722 1.557 2.878 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.722 -3.340 2.878 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.634 1.557 2.880 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.633 -3.338 2.880 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.695 -0.186 1.657 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -0.695 4.708 1.657 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.662 -0.187 1.658 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 3.662 4.709 1.658 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.484 2.267 1.656 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.485 -2.630 1.655 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.872 2.266 1.656 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.872 -2.629 1.657 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.730 1.555 0.458 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.730 -3.340 0.459 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.626 1.555 0.458 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.626 -3.340 0.459 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.447 -0.891 0.465 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.447 4.004 0.464 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.910 -0.891 0.465 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.909 4.004 0.465 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.448 0.891 -0.467 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.448 -4.004 -0.467 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.908 0.891 -0.466 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.908 -4.004 -0.466 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.554 -0.463 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.729 3.341 -0.463 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.627 -1.554 -0.462 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.627 3.341 -0.462 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.482 -2.265 -1.663 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.482 2.630 -1.663 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.874 -2.265 -1.663 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.874 2.630 -1.663 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 0.695 0.187 -1.663 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.695 -4.708 -1.663 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -3.661 0.187 -1.663 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.661 -4.709 -1.663 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.727 -1.559 -2.882 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.727 3.336 -2.882 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.629 -1.559 -2.882 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.629 3.336 -2.882 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -1.450 0.886 -2.878 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.450 -4.009 -2.878 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 2.906 0.886 -2.878 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.906 -4.009 -2.878 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.454 -0.888 -3.778 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 1.454 4.007 -3.778 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.902 -0.888 -3.778 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -2.902 4.007 -3.778 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.723 1.559 -3.777 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.723 -3.336 -3.777 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.633 1.559 -3.777 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.633 -3.336 -3.777 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.695 -0.180 -5.028 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -0.695 4.715 -5.028 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.661 -0.180 -5.028 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 3.661 4.715 -5.027 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.483 2.269 -5.028 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.483 -2.626 -5.028 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.874 2.269 -5.028 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.873 -2.626 -5.028 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.701 1.573 -6.205 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 0.701 -3.322 -6.205 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.655 1.573 -6.205 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -3.655 -3.322 -6.205 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.477 -0.873 -6.203 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.477 4.022 -6.204 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.879 -0.873 -6.203 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.879 4.022 -6.203 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -1.476 0.907 -7.201 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -1.476 -3.988 -7.201 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 2.880 0.907 -7.201 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 2.880 -3.988 -7.201 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -0.701 -1.538 -7.197 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -0.701 3.357 -7.197 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 3.655 -1.538 -7.198 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 3.655 3.357 -7.197 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 1.520 -2.286 -8.272 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 1.520 2.609 -8.272 1.00 0.00 Fe HETATM 213 Fe00 NON A 1 -2.836 -2.286 -8.272 1.00 0.00 Fe HETATM 214 Fe00 NON A 1 -2.836 2.609 -8.272 1.00 0.00 Fe HETATM 215 Fe00 NON A 1 0.658 0.167 -8.273 1.00 0.00 Fe HETATM 216 Fe00 NON A 1 0.658 -4.728 -8.273 1.00 0.00 Fe HETATM 217 Fe00 NON A 1 -3.698 0.167 -8.273 1.00 0.00 Fe HETATM 218 Fe00 NON A 1 -3.698 -4.728 -8.273 1.00 0.00 Fe TER 218 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene flat dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 30.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.033333 0.00000 HETATM 1 H00 NON A 1 2.027 3.498 10.603 1.00 0.00 H HETATM 2 H00 NON A 1 4.244 2.386 10.666 1.00 0.00 H HETATM 3 H00 NON A 1 -0.395 3.333 10.853 1.00 0.00 H HETATM 4 H00 NON A 1 4.411 -0.089 10.744 1.00 0.00 H HETATM 5 H00 NON A 1 -0.161 -1.601 10.688 1.00 0.00 H HETATM 6 H00 NON A 1 -3.523 -2.076 9.586 1.00 0.00 H HETATM 7 H00 NON A 1 1.545 -2.490 10.560 1.00 0.00 H HETATM 8 H00 NON A 1 3.324 -2.303 10.830 1.00 0.00 H HETATM 9 H00 NON A 1 -2.490 1.984 10.859 1.00 0.00 H HETATM 10 H00 NON A 1 -2.340 -0.507 10.579 1.00 0.00 H HETATM 11 C00 NON A 1 2.079 0.641 7.882 1.00 0.00 C HETATM 12 C00 NON A 1 2.073 -4.231 8.067 1.00 0.00 C HETATM 13 C00 NON A 1 -2.291 0.617 7.949 1.00 0.00 C HETATM 14 C00 NON A 1 -2.415 -4.299 8.081 1.00 0.00 C HETATM 15 C00 NON A 1 0.088 -1.820 7.979 1.00 0.00 C HETATM 16 C00 NON A 1 0.112 3.058 7.965 1.00 0.00 C HETATM 17 C00 NON A 1 -3.898 -1.918 8.548 1.00 0.00 C HETATM 18 C00 NON A 1 -4.250 3.031 8.047 1.00 0.00 C HETATM 19 C00 NON A 1 -0.282 1.870 4.963 1.00 0.00 C HETATM 20 C00 NON A 1 -0.304 -3.021 4.952 1.00 0.00 C HETATM 21 C00 NON A 1 4.075 1.877 4.927 1.00 0.00 C HETATM 22 C00 NON A 1 4.064 -3.021 4.980 1.00 0.00 C HETATM 23 C00 NON A 1 -1.899 -0.586 4.928 1.00 0.00 C HETATM 24 C00 NON A 1 -1.908 4.309 4.923 1.00 0.00 C HETATM 25 C00 NON A 1 2.452 -0.589 4.936 1.00 0.00 C HETATM 26 C00 NON A 1 2.465 4.326 4.965 1.00 0.00 C HETATM 27 C00 NON A 1 1.894 0.584 1.661 1.00 0.00 C HETATM 28 C00 NON A 1 1.894 -4.311 1.661 1.00 0.00 C HETATM 29 C00 NON A 1 -2.462 0.584 1.661 1.00 0.00 C HETATM 30 C00 NON A 1 -2.462 -4.311 1.661 1.00 0.00 C HETATM 31 C00 NON A 1 0.284 -1.864 1.661 1.00 0.00 C HETATM 32 C00 NON A 1 0.284 3.031 1.661 1.00 0.00 C HETATM 33 C00 NON A 1 -4.072 -1.864 1.661 1.00 0.00 C HETATM 34 C00 NON A 1 -4.072 3.031 1.661 1.00 0.00 C HETATM 35 C00 NON A 1 -0.284 1.864 -1.661 1.00 0.00 C HETATM 36 C00 NON A 1 -0.284 -3.031 -1.661 1.00 0.00 C HETATM 37 C00 NON A 1 4.072 1.864 -1.661 1.00 0.00 C HETATM 38 C00 NON A 1 4.072 -3.031 -1.661 1.00 0.00 C HETATM 39 C00 NON A 1 -1.894 -0.584 -1.661 1.00 0.00 C HETATM 40 C00 NON A 1 -1.894 4.311 -1.661 1.00 0.00 C HETATM 41 C00 NON A 1 2.462 -0.584 -1.661 1.00 0.00 C HETATM 42 C00 NON A 1 2.462 4.311 -1.661 1.00 0.00 C HETATM 43 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.101 2.429 10.405 1.00 0.00 C HETATM 60 C00 NON A 1 3.371 1.796 10.405 1.00 0.00 C HETATM 61 C00 NON A 1 0.921 1.643 10.487 1.00 0.00 C HETATM 62 C00 NON A 1 1.013 0.219 10.458 1.00 0.00 C HETATM 63 C00 NON A 1 3.470 0.361 10.438 1.00 0.00 C HETATM 64 C00 NON A 1 2.301 -0.456 10.423 1.00 0.00 C HETATM 65 C00 NON A 1 2.435 -1.904 10.324 1.00 0.00 C HETATM 66 C00 NON A 1 -1.558 1.539 10.517 1.00 0.00 C HETATM 67 C00 NON A 1 -1.452 0.097 10.422 1.00 0.00 C HETATM 68 C00 NON A 1 -0.364 2.283 10.560 1.00 0.00 C HETATM 69 C00 NON A 1 -0.198 -0.536 10.471 1.00 0.00 C HETATM 70 Fe00 NON A 1 -0.698 -0.225 8.442 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -0.682 4.749 8.230 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 3.678 -0.229 8.342 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 3.749 4.764 8.217 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -1.448 2.226 8.509 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -1.596 -2.624 8.217 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 2.835 2.259 8.395 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 2.885 -2.538 8.367 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 0.693 1.537 7.099 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 0.718 -3.342 7.195 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -3.647 1.537 7.168 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -3.688 -3.281 7.168 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 1.452 -0.909 7.113 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 1.480 4.006 7.210 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -2.969 -0.913 7.197 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -2.882 3.951 7.217 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -1.466 0.854 6.196 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -1.503 -4.028 6.185 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 2.918 0.864 6.161 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 2.879 -4.009 6.196 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -0.737 -1.570 6.185 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -0.735 3.327 6.179 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 3.624 -1.558 6.172 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.627 3.311 6.203 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 1.466 -2.279 4.994 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 1.481 2.640 5.006 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -2.887 -2.263 5.009 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -2.875 2.622 5.005 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 0.688 0.178 4.975 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.685 -4.715 5.019 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -3.659 0.181 5.004 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.678 -4.726 5.024 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -0.731 -1.560 3.753 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -0.722 3.335 3.757 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 3.628 -1.562 3.750 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 3.629 3.350 3.762 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -1.454 0.896 3.761 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.453 -4.006 3.749 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 2.902 0.892 3.749 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.905 -4.003 3.761 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.697 -0.182 1.661 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -0.697 4.713 1.661 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.659 -0.182 1.661 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 3.659 4.713 1.661 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.481 2.265 1.661 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -1.481 -2.630 1.661 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.875 2.265 1.661 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 2.875 -2.630 1.661 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 0.728 1.563 0.451 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 0.728 -3.332 0.451 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -3.628 1.563 0.451 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -3.628 -3.332 0.451 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.450 -0.885 0.451 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 4.010 0.451 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.906 -0.885 0.451 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 4.010 0.451 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -1.450 0.885 -0.451 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -1.450 -4.010 -0.451 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 2.906 0.885 -0.451 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 2.906 -4.010 -0.451 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.728 -1.563 -0.451 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.728 3.332 -0.451 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.628 -1.563 -0.451 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.628 3.332 -0.451 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 1.481 -2.265 -1.661 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 1.481 2.630 -1.661 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -2.875 -2.265 -1.661 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -2.875 2.630 -1.661 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 0.697 0.182 -1.661 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.697 -4.713 -1.661 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -3.659 0.182 -1.661 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.659 -4.713 -1.661 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.482 2.270 -5.014 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -1.482 -2.625 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.874 2.270 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 2.874 -2.625 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 197 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene vertical dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 40.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.025000 0.00000 HETATM 1 H00 NON A 1 0.877 1.258 16.043 1.00 0.00 H HETATM 2 H00 NON A 1 1.028 3.670 15.488 1.00 0.00 H HETATM 3 H00 NON A 1 0.853 -1.090 15.324 1.00 0.00 H HETATM 4 H00 NON A 1 1.493 4.401 13.168 1.00 0.00 H HETATM 5 H00 NON A 1 1.486 0.288 10.590 1.00 0.00 H HETATM 6 H00 NON A 1 0.661 2.915 9.620 1.00 0.00 H HETATM 7 H00 NON A 1 2.588 2.095 10.459 1.00 0.00 H HETATM 8 H00 NON A 1 2.322 3.878 10.939 1.00 0.00 H HETATM 9 H00 NON A 1 0.882 -2.789 13.524 1.00 0.00 H HETATM 10 H00 NON A 1 1.139 -2.068 11.136 1.00 0.00 H HETATM 11 C00 NON A 1 1.985 0.600 8.066 1.00 0.00 C HETATM 12 C00 NON A 1 1.987 -4.309 8.076 1.00 0.00 C HETATM 13 C00 NON A 1 -2.313 0.631 8.069 1.00 0.00 C HETATM 14 C00 NON A 1 -2.337 -4.310 8.072 1.00 0.00 C HETATM 15 C00 NON A 1 0.129 -1.869 8.085 1.00 0.00 C HETATM 16 C00 NON A 1 0.378 2.970 8.535 1.00 0.00 C HETATM 17 C00 NON A 1 -4.233 -1.861 8.092 1.00 0.00 C HETATM 18 C00 NON A 1 -4.251 3.033 8.078 1.00 0.00 C HETATM 19 C00 NON A 1 -0.295 1.871 4.938 1.00 0.00 C HETATM 20 C00 NON A 1 -0.298 -3.025 4.949 1.00 0.00 C HETATM 21 C00 NON A 1 4.055 1.868 4.959 1.00 0.00 C HETATM 22 C00 NON A 1 4.055 -3.028 4.974 1.00 0.00 C HETATM 23 C00 NON A 1 -1.903 -0.584 4.927 1.00 0.00 C HETATM 24 C00 NON A 1 -1.912 4.307 4.896 1.00 0.00 C HETATM 25 C00 NON A 1 2.454 -0.585 4.936 1.00 0.00 C HETATM 26 C00 NON A 1 2.450 4.308 4.923 1.00 0.00 C HETATM 27 C00 NON A 1 1.894 0.584 1.661 1.00 0.00 C HETATM 28 C00 NON A 1 1.894 -4.311 1.661 1.00 0.00 C HETATM 29 C00 NON A 1 -2.462 0.584 1.661 1.00 0.00 C HETATM 30 C00 NON A 1 -2.462 -4.311 1.661 1.00 0.00 C HETATM 31 C00 NON A 1 0.284 -1.864 1.661 1.00 0.00 C HETATM 32 C00 NON A 1 0.284 3.031 1.661 1.00 0.00 C HETATM 33 C00 NON A 1 -4.072 -1.864 1.661 1.00 0.00 C HETATM 34 C00 NON A 1 -4.072 3.031 1.661 1.00 0.00 C HETATM 35 C00 NON A 1 -0.284 1.864 -1.661 1.00 0.00 C HETATM 36 C00 NON A 1 -0.284 -3.031 -1.661 1.00 0.00 C HETATM 37 C00 NON A 1 4.072 1.864 -1.661 1.00 0.00 C HETATM 38 C00 NON A 1 4.072 -3.031 -1.661 1.00 0.00 C HETATM 39 C00 NON A 1 -1.894 -0.584 -1.661 1.00 0.00 C HETATM 40 C00 NON A 1 -1.894 4.311 -1.661 1.00 0.00 C HETATM 41 C00 NON A 1 2.462 -0.584 -1.661 1.00 0.00 C HETATM 42 C00 NON A 1 2.462 4.311 -1.661 1.00 0.00 C HETATM 43 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 0.288 -1.874 -4.979 1.00 0.00 C HETATM 48 C00 NON A 1 0.288 3.021 -4.979 1.00 0.00 C HETATM 49 C00 NON A 1 -4.068 -1.874 -4.979 1.00 0.00 C HETATM 50 C00 NON A 1 -4.068 3.021 -4.979 1.00 0.00 C HETATM 51 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 1.035 1.576 15.010 1.00 0.00 C HETATM 60 C00 NON A 1 1.125 2.926 14.697 1.00 0.00 C HETATM 61 C00 NON A 1 1.139 0.592 13.992 1.00 0.00 C HETATM 62 C00 NON A 1 1.370 0.993 12.641 1.00 0.00 C HETATM 63 C00 NON A 1 1.377 3.339 13.393 1.00 0.00 C HETATM 64 C00 NON A 1 1.597 2.402 12.352 1.00 0.00 C HETATM 65 C00 NON A 1 2.131 2.825 11.137 1.00 0.00 C HETATM 66 C00 NON A 1 1.008 -1.733 13.280 1.00 0.00 C HETATM 67 C00 NON A 1 1.174 -1.333 11.943 1.00 0.00 C HETATM 68 C00 NON A 1 0.992 -0.788 14.285 1.00 0.00 C HETATM 69 C00 NON A 1 1.362 0.004 11.636 1.00 0.00 C HETATM 70 Fe00 NON A 1 -0.651 -0.169 8.253 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -0.652 4.644 8.217 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 3.678 -0.168 8.261 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 3.680 4.729 8.255 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -1.453 2.302 8.188 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -1.556 -2.631 8.252 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 2.766 2.293 8.268 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 2.785 -2.619 8.256 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 0.677 1.582 7.191 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 0.673 -3.380 7.173 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -3.661 1.529 7.186 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -3.674 -3.373 7.184 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 1.437 -0.916 7.183 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 1.397 3.955 7.192 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -2.904 -0.914 7.210 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -2.910 3.962 7.207 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -1.479 0.869 6.177 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -1.502 -4.035 6.176 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 2.852 0.882 6.194 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 2.849 -4.034 6.193 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -0.729 -1.575 6.187 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -0.749 3.335 6.137 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 3.634 -1.565 6.197 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.624 3.326 6.194 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 1.471 -2.273 5.008 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 1.464 2.630 5.011 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -2.888 -2.269 5.011 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -2.894 2.623 5.007 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 0.684 0.177 5.006 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.680 -4.717 4.997 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -3.673 0.176 5.012 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.679 -4.722 5.007 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -0.729 -1.564 3.756 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -0.727 3.328 3.735 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 3.627 -1.568 3.763 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 3.624 3.327 3.761 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -1.457 0.887 3.752 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.454 -4.004 3.750 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 2.905 0.885 3.762 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.906 -4.007 3.761 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.697 -0.182 1.661 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -0.697 4.713 1.661 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.659 -0.182 1.661 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 3.659 4.713 1.661 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.481 2.265 1.661 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -1.481 -2.630 1.661 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.875 2.265 1.661 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 2.875 -2.630 1.661 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 1.481 -2.265 -1.661 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 1.481 2.630 -1.661 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -2.875 -2.265 -1.661 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -2.875 2.630 -1.661 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 0.697 0.182 -1.661 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.697 -4.713 -1.661 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -3.659 0.182 -1.661 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.659 -4.713 -1.661 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.482 2.270 -5.014 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -1.482 -2.625 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.874 2.270 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 2.874 -2.625 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 197 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene flat stacked dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 40.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.025000 0.00000 HETATM 1 H00 NON A 1 2.065 3.476 10.635 1.00 0.00 H HETATM 2 H00 NON A 1 4.288 2.378 10.612 1.00 0.00 H HETATM 3 H00 NON A 1 -0.342 3.318 10.836 1.00 0.00 H HETATM 4 H00 NON A 1 4.460 -0.094 10.763 1.00 0.00 H HETATM 5 H00 NON A 1 -0.111 -1.616 10.683 1.00 0.00 H HETATM 6 H00 NON A 1 1.285 -4.517 9.626 1.00 0.00 H HETATM 7 H00 NON A 1 1.608 -2.487 10.748 1.00 0.00 H HETATM 8 H00 NON A 1 3.410 -2.295 10.791 1.00 0.00 H HETATM 9 H00 NON A 1 -2.447 1.973 10.876 1.00 0.00 H HETATM 10 H00 NON A 1 -2.296 -0.520 10.591 1.00 0.00 H HETATM 11 H00 NON A 1 -1.752 2.128 13.771 1.00 0.00 H HETATM 12 H00 NON A 1 -0.668 4.353 13.675 1.00 0.00 H HETATM 13 H00 NON A 1 -1.566 -0.322 13.918 1.00 0.00 H HETATM 14 H00 NON A 1 1.806 4.539 13.738 1.00 0.00 H HETATM 15 H00 NON A 1 3.388 0.008 14.081 1.00 0.00 H HETATM 16 H00 NON A 1 4.128 2.044 13.103 1.00 0.00 H HETATM 17 H00 NON A 1 4.085 2.217 14.864 1.00 0.00 H HETATM 18 H00 NON A 1 3.930 3.652 13.827 1.00 0.00 H HETATM 19 H00 NON A 1 -0.190 -2.366 14.098 1.00 0.00 H HETATM 20 H00 NON A 1 2.305 -2.189 14.166 1.00 0.00 H HETATM 21 C00 NON A 1 2.073 0.647 7.892 1.00 0.00 C HETATM 22 C00 NON A 1 1.691 -4.371 8.594 1.00 0.00 C HETATM 23 C00 NON A 1 -2.278 0.625 7.962 1.00 0.00 C HETATM 24 C00 NON A 1 -2.299 -4.293 8.104 1.00 0.00 C HETATM 25 C00 NON A 1 0.150 -1.829 7.980 1.00 0.00 C HETATM 26 C00 NON A 1 0.125 3.045 7.948 1.00 0.00 C HETATM 27 C00 NON A 1 -4.262 -1.849 8.054 1.00 0.00 C HETATM 28 C00 NON A 1 -4.291 3.123 8.062 1.00 0.00 C HETATM 29 C00 NON A 1 -0.283 1.881 4.981 1.00 0.00 C HETATM 30 C00 NON A 1 -0.294 -3.019 4.940 1.00 0.00 C HETATM 31 C00 NON A 1 4.076 1.889 4.929 1.00 0.00 C HETATM 32 C00 NON A 1 4.072 -3.019 4.928 1.00 0.00 C HETATM 33 C00 NON A 1 -1.889 -0.578 4.959 1.00 0.00 C HETATM 34 C00 NON A 1 -1.895 4.320 4.928 1.00 0.00 C HETATM 35 C00 NON A 1 2.468 -0.581 4.977 1.00 0.00 C HETATM 36 C00 NON A 1 2.470 4.325 4.964 1.00 0.00 C HETATM 37 C00 NON A 1 1.894 0.584 1.661 1.00 0.00 C HETATM 38 C00 NON A 1 1.894 -4.311 1.661 1.00 0.00 C HETATM 39 C00 NON A 1 -2.462 0.584 1.661 1.00 0.00 C HETATM 40 C00 NON A 1 -2.462 -4.311 1.661 1.00 0.00 C HETATM 41 C00 NON A 1 0.284 -1.864 1.661 1.00 0.00 C HETATM 42 C00 NON A 1 0.284 3.031 1.661 1.00 0.00 C HETATM 43 C00 NON A 1 -4.072 -1.864 1.661 1.00 0.00 C HETATM 44 C00 NON A 1 -4.072 3.031 1.661 1.00 0.00 C HETATM 45 C00 NON A 1 -0.284 1.864 -1.661 1.00 0.00 C HETATM 46 C00 NON A 1 -0.284 -3.031 -1.661 1.00 0.00 C HETATM 47 C00 NON A 1 4.072 1.864 -1.661 1.00 0.00 C HETATM 48 C00 NON A 1 4.072 -3.031 -1.661 1.00 0.00 C HETATM 49 C00 NON A 1 -1.894 -0.584 -1.661 1.00 0.00 C HETATM 50 C00 NON A 1 -1.894 4.311 -1.661 1.00 0.00 C HETATM 51 C00 NON A 1 2.462 -0.584 -1.661 1.00 0.00 C HETATM 52 C00 NON A 1 2.462 4.311 -1.661 1.00 0.00 C HETATM 53 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 0.288 -1.874 -4.979 1.00 0.00 C HETATM 58 C00 NON A 1 0.288 3.021 -4.979 1.00 0.00 C HETATM 59 C00 NON A 1 -4.068 -1.874 -4.979 1.00 0.00 C HETATM 60 C00 NON A 1 -4.068 3.021 -4.979 1.00 0.00 C HETATM 61 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 64 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 65 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 68 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 69 C00 NON A 1 2.139 2.419 10.391 1.00 0.00 C HETATM 70 C00 NON A 1 3.410 1.784 10.366 1.00 0.00 C HETATM 71 C00 NON A 1 0.962 1.625 10.477 1.00 0.00 C HETATM 72 C00 NON A 1 1.057 0.204 10.454 1.00 0.00 C HETATM 73 C00 NON A 1 3.525 0.344 10.412 1.00 0.00 C HETATM 74 C00 NON A 1 2.346 -0.472 10.413 1.00 0.00 C HETATM 75 C00 NON A 1 2.465 -1.920 10.378 1.00 0.00 C HETATM 76 C00 NON A 1 -1.518 1.528 10.515 1.00 0.00 C HETATM 77 C00 NON A 1 -1.406 0.083 10.423 1.00 0.00 C HETATM 78 C00 NON A 1 -0.319 2.270 10.546 1.00 0.00 C HETATM 79 C00 NON A 1 -0.149 -0.553 10.465 1.00 0.00 C HETATM 80 C00 NON A 1 -0.665 2.216 13.815 1.00 0.00 C HETATM 81 C00 NON A 1 -0.063 3.449 13.760 1.00 0.00 C HETATM 82 C00 NON A 1 0.115 1.036 13.915 1.00 0.00 C HETATM 83 C00 NON A 1 1.545 1.147 13.957 1.00 0.00 C HETATM 84 C00 NON A 1 1.344 3.551 13.792 1.00 0.00 C HETATM 85 C00 NON A 1 2.154 2.439 13.897 1.00 0.00 C HETATM 86 C00 NON A 1 3.650 2.596 13.927 1.00 0.00 C HETATM 87 C00 NON A 1 0.289 -1.386 14.055 1.00 0.00 C HETATM 88 C00 NON A 1 1.695 -1.287 14.100 1.00 0.00 C HETATM 89 C00 NON A 1 -0.478 -0.249 13.959 1.00 0.00 C HETATM 90 C00 NON A 1 2.300 -0.051 14.049 1.00 0.00 C HETATM 91 Fe00 NON A 1 -0.679 -0.236 8.436 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -0.584 4.762 8.266 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.646 -0.182 8.391 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 3.553 4.800 8.216 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.423 2.218 8.524 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.530 -2.614 8.229 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.841 2.271 8.388 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.769 -2.626 8.399 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.708 1.546 7.080 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.786 -3.362 7.197 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.655 1.562 7.214 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.669 -3.379 7.230 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.469 -0.898 7.071 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.480 4.044 7.188 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.921 -0.912 7.187 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.878 3.972 7.266 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.456 0.869 6.210 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.469 -4.025 6.199 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.940 0.886 6.175 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.903 -3.998 6.158 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.711 -1.577 6.187 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.736 3.340 6.193 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.634 -1.601 6.207 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.632 3.328 6.204 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.480 -2.276 4.977 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.489 2.637 4.991 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.874 -2.270 5.016 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.874 2.633 5.026 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 0.696 0.180 4.967 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.696 -4.708 5.007 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -3.654 0.183 5.010 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.657 -4.716 5.033 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.735 -1.557 3.761 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.726 3.330 3.767 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.625 -1.551 3.768 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.631 3.346 3.764 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -1.447 0.893 3.779 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.452 -4.007 3.759 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 2.907 0.883 3.762 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.907 -4.013 3.749 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.697 -0.182 1.661 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -0.697 4.713 1.661 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.659 -0.182 1.661 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 3.659 4.713 1.661 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.481 2.265 1.661 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.481 -2.630 1.661 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.875 2.265 1.661 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.875 -2.630 1.661 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.481 -2.265 -1.661 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.481 2.630 -1.661 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.875 -2.265 -1.661 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.875 2.630 -1.661 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 0.697 0.182 -1.661 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.697 -4.713 -1.661 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -3.659 0.182 -1.661 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.659 -4.713 -1.661 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.482 2.270 -5.014 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.482 -2.625 -5.014 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.874 2.270 -5.014 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.874 -2.625 -5.014 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 213 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 214 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 215 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 216 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 217 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 218 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 218 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene vertical stacked dissociated 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 0.609 1.428 16.044 1.00 0.00 H HETATM 2 H00 NON A 1 0.963 3.801 15.434 1.00 0.00 H HETATM 3 H00 NON A 1 0.430 -0.928 15.358 1.00 0.00 H HETATM 4 H00 NON A 1 1.679 4.417 13.153 1.00 0.00 H HETATM 5 H00 NON A 1 2.425 0.137 10.958 1.00 0.00 H HETATM 6 H00 NON A 1 1.252 0.416 9.539 1.00 0.00 H HETATM 7 H00 NON A 1 2.582 2.085 10.421 1.00 0.00 H HETATM 8 H00 NON A 1 2.372 3.861 10.950 1.00 0.00 H HETATM 9 H00 NON A 1 0.718 -2.713 13.670 1.00 0.00 H HETATM 10 H00 NON A 1 1.730 -2.151 11.442 1.00 0.00 H HETATM 11 H00 NON A 1 -2.602 1.388 16.060 1.00 0.00 H HETATM 12 H00 NON A 1 -2.278 3.762 15.422 1.00 0.00 H HETATM 13 H00 NON A 1 -2.819 -0.968 15.406 1.00 0.00 H HETATM 14 H00 NON A 1 -1.965 4.385 13.042 1.00 0.00 H HETATM 15 H00 NON A 1 -2.165 0.206 10.628 1.00 0.00 H HETATM 16 H00 NON A 1 -2.771 2.507 10.263 1.00 0.00 H HETATM 17 H00 NON A 1 -0.971 2.392 10.462 1.00 0.00 H HETATM 18 H00 NON A 1 -1.833 3.908 10.814 1.00 0.00 H HETATM 19 H00 NON A 1 -2.833 -2.737 13.679 1.00 0.00 H HETATM 20 H00 NON A 1 -2.504 -2.119 11.271 1.00 0.00 H HETATM 21 C00 NON A 1 1.695 0.499 8.518 1.00 0.00 C HETATM 22 C00 NON A 1 2.009 -4.307 8.091 1.00 0.00 C HETATM 23 C00 NON A 1 -2.280 0.602 8.083 1.00 0.00 C HETATM 24 C00 NON A 1 -2.311 -4.281 8.105 1.00 0.00 C HETATM 25 C00 NON A 1 0.206 -1.847 8.083 1.00 0.00 C HETATM 26 C00 NON A 1 0.190 3.031 8.044 1.00 0.00 C HETATM 27 C00 NON A 1 -4.244 -1.793 8.093 1.00 0.00 C HETATM 28 C00 NON A 1 -4.234 3.021 8.072 1.00 0.00 C HETATM 29 C00 NON A 1 -0.284 1.868 4.960 1.00 0.00 C HETATM 30 C00 NON A 1 -0.288 -3.024 4.973 1.00 0.00 C HETATM 31 C00 NON A 1 4.083 1.866 4.884 1.00 0.00 C HETATM 32 C00 NON A 1 4.074 -3.021 4.955 1.00 0.00 C HETATM 33 C00 NON A 1 -1.887 -0.586 4.980 1.00 0.00 C HETATM 34 C00 NON A 1 -1.891 4.307 4.978 1.00 0.00 C HETATM 35 C00 NON A 1 2.459 -0.593 4.960 1.00 0.00 C HETATM 36 C00 NON A 1 2.464 4.304 4.967 1.00 0.00 C HETATM 37 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 52 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 53 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 60 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 61 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 64 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 65 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 68 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 69 C00 NON A 1 0.973 1.689 15.049 1.00 0.00 C HETATM 70 C00 NON A 1 1.169 3.016 14.706 1.00 0.00 C HETATM 71 C00 NON A 1 1.185 0.654 14.101 1.00 0.00 C HETATM 72 C00 NON A 1 1.705 0.983 12.813 1.00 0.00 C HETATM 73 C00 NON A 1 1.577 3.366 13.427 1.00 0.00 C HETATM 74 C00 NON A 1 1.887 2.386 12.454 1.00 0.00 C HETATM 75 C00 NON A 1 2.288 2.804 11.191 1.00 0.00 C HETATM 76 C00 NON A 1 1.011 -1.688 13.436 1.00 0.00 C HETATM 77 C00 NON A 1 1.571 -1.372 12.189 1.00 0.00 C HETATM 78 C00 NON A 1 0.851 -0.692 14.380 1.00 0.00 C HETATM 79 C00 NON A 1 1.937 -0.069 11.908 1.00 0.00 C HETATM 80 C00 NON A 1 -2.458 1.667 15.015 1.00 0.00 C HETATM 81 C00 NON A 1 -2.281 2.983 14.660 1.00 0.00 C HETATM 82 C00 NON A 1 -2.459 0.651 14.025 1.00 0.00 C HETATM 83 C00 NON A 1 -2.265 1.004 12.651 1.00 0.00 C HETATM 84 C00 NON A 1 -2.099 3.335 13.309 1.00 0.00 C HETATM 85 C00 NON A 1 -2.088 2.382 12.308 1.00 0.00 C HETATM 86 C00 NON A 1 -1.909 2.816 10.884 1.00 0.00 C HETATM 87 C00 NON A 1 -2.663 -1.697 13.397 1.00 0.00 C HETATM 88 C00 NON A 1 -2.473 -1.350 12.046 1.00 0.00 C HETATM 89 C00 NON A 1 -2.658 -0.711 14.358 1.00 0.00 C HETATM 90 C00 NON A 1 -2.281 -0.035 11.686 1.00 0.00 C HETATM 91 Fe00 NON A 1 -0.588 -0.157 8.266 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -0.617 4.726 8.242 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.569 -0.147 8.194 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 3.700 4.707 8.250 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.497 2.281 8.295 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.488 -2.606 8.272 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.791 2.173 8.227 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.809 -2.617 8.244 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.760 1.509 7.155 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.727 -3.354 7.175 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.638 1.512 7.232 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.643 -3.343 7.236 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.482 -0.867 7.150 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.488 3.972 7.160 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.893 -0.907 7.221 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.889 3.980 7.211 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.470 0.878 6.207 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.479 -4.017 6.208 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.914 0.885 6.131 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.896 -4.027 6.193 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.689 -1.565 6.207 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.696 3.310 6.206 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.653 -1.575 6.192 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.663 3.293 6.188 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.484 -2.276 4.999 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.484 2.624 4.993 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.868 -2.269 5.027 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.867 2.623 5.028 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 0.699 0.183 4.996 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.694 -4.718 5.007 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -3.648 0.180 5.019 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.657 -4.711 5.024 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.731 -1.560 3.766 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.730 3.336 3.765 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.634 -1.557 3.758 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.632 3.349 3.751 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -1.452 0.883 3.769 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.453 -4.009 3.770 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 2.902 0.877 3.731 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.906 -4.009 3.760 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 213 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 214 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 215 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 216 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 217 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 218 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 218 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene configuration Naph-S1 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.595 1.635 10.786 1.00 0.00 H HETATM 2 H00 NON A 1 -0.726 3.961 10.982 1.00 0.00 H HETATM 3 H00 NON A 1 -1.159 -0.789 10.796 1.00 0.00 H HETATM 4 H00 NON A 1 1.719 4.344 11.042 1.00 0.00 H HETATM 5 H00 NON A 1 3.707 -0.021 10.811 1.00 0.00 H HETATM 6 H00 NON A 1 4.452 1.988 10.623 1.00 0.00 H HETATM 7 H00 NON A 1 3.729 2.118 12.250 1.00 0.00 H HETATM 8 H00 NON A 1 3.929 3.560 11.224 1.00 0.00 H HETATM 9 H00 NON A 1 0.392 -2.712 10.830 1.00 0.00 H HETATM 10 H00 NON A 1 2.846 -2.330 10.821 1.00 0.00 H HETATM 11 C00 NON A 1 2.014 0.621 7.889 1.00 0.00 C HETATM 12 C00 NON A 1 1.970 -4.280 8.086 1.00 0.00 C HETATM 13 C00 NON A 1 -2.281 0.609 8.098 1.00 0.00 C HETATM 14 C00 NON A 1 -2.345 -4.292 8.109 1.00 0.00 C HETATM 15 C00 NON A 1 0.123 -1.827 7.943 1.00 0.00 C HETATM 16 C00 NON A 1 0.146 3.056 7.936 1.00 0.00 C HETATM 17 C00 NON A 1 -4.258 -1.839 8.094 1.00 0.00 C HETATM 18 C00 NON A 1 -4.265 3.047 8.109 1.00 0.00 C HETATM 19 C00 NON A 1 -0.287 1.869 4.991 1.00 0.00 C HETATM 20 C00 NON A 1 -0.301 -3.025 4.976 1.00 0.00 C HETATM 21 C00 NON A 1 4.071 1.872 4.923 1.00 0.00 C HETATM 22 C00 NON A 1 4.061 -3.022 4.984 1.00 0.00 C HETATM 23 C00 NON A 1 -1.900 -0.579 4.944 1.00 0.00 C HETATM 24 C00 NON A 1 -1.915 4.309 4.909 1.00 0.00 C HETATM 25 C00 NON A 1 2.455 -0.591 4.988 1.00 0.00 C HETATM 26 C00 NON A 1 2.462 4.317 4.989 1.00 0.00 C HETATM 27 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 -0.561 1.850 10.496 1.00 0.00 C HETATM 60 C00 NON A 1 -0.037 3.140 10.775 1.00 0.00 C HETATM 61 C00 NON A 1 0.350 0.725 10.424 1.00 0.00 C HETATM 62 C00 NON A 1 1.785 0.954 10.483 1.00 0.00 C HETATM 63 C00 NON A 1 1.334 3.345 10.838 1.00 0.00 C HETATM 64 C00 NON A 1 2.274 2.288 10.674 1.00 0.00 C HETATM 65 C00 NON A 1 3.677 2.493 11.212 1.00 0.00 C HETATM 66 C00 NON A 1 0.793 -1.712 10.675 1.00 0.00 C HETATM 67 C00 NON A 1 2.157 -1.512 10.593 1.00 0.00 C HETATM 68 C00 NON A 1 -0.117 -0.632 10.502 1.00 0.00 C HETATM 69 C00 NON A 1 2.685 -0.180 10.446 1.00 0.00 C HETATM 70 Fe00 NON A 1 -0.604 -0.190 8.399 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -0.632 4.741 8.242 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 3.586 -0.198 8.418 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 3.666 4.739 8.260 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -1.444 2.250 8.400 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -1.541 -2.619 8.238 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 2.743 2.293 8.350 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 2.752 -2.591 8.339 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 0.695 1.545 7.051 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 0.691 -3.358 7.139 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -3.650 1.533 7.296 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -3.676 -3.360 7.225 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 1.443 -0.905 7.058 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 1.474 4.000 7.131 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -2.919 -0.896 7.257 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -2.902 3.965 7.264 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -1.496 0.867 6.226 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -1.511 -4.037 6.192 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 2.931 0.876 6.188 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 2.873 -4.012 6.205 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -0.748 -1.571 6.179 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -0.755 3.329 6.183 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 3.646 -1.580 6.226 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.661 3.310 6.213 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 1.476 -2.283 4.977 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 1.493 2.624 4.973 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -2.889 -2.262 5.030 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -2.886 2.624 5.048 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 0.681 0.172 4.957 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.681 -4.721 4.996 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -3.658 0.187 5.043 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.675 -4.717 5.034 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -0.735 -1.562 3.756 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -0.727 3.327 3.758 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 3.629 -1.554 3.778 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 3.632 3.352 3.766 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -1.458 0.901 3.775 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.457 -3.998 3.755 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 2.903 0.877 3.764 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.908 -4.007 3.768 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 197 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene configuration Naph-S2 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -2.095 3.058 15.043 1.00 0.00 H HETATM 2 H00 NON A 1 2.771 2.032 15.047 1.00 0.00 H HETATM 3 H00 NON A 1 -0.868 2.893 17.169 1.00 0.00 H HETATM 4 H00 NON A 1 1.279 2.921 18.345 1.00 0.00 H HETATM 5 H00 NON A 1 1.657 1.241 17.941 1.00 0.00 H HETATM 6 H00 NON A 1 2.801 2.528 17.518 1.00 0.00 H HETATM 7 H00 NON A 1 -2.132 2.925 12.558 1.00 0.00 H HETATM 8 H00 NON A 1 2.775 2.002 12.565 1.00 0.00 H HETATM 9 H00 NON A 1 -0.912 2.630 10.430 1.00 0.00 H HETATM 10 H00 NON A 1 1.527 2.154 10.429 1.00 0.00 H HETATM 11 C00 NON A 1 2.069 0.603 8.094 1.00 0.00 C HETATM 12 C00 NON A 1 2.069 -4.296 8.097 1.00 0.00 C HETATM 13 C00 NON A 1 -2.285 0.599 8.092 1.00 0.00 C HETATM 14 C00 NON A 1 -2.286 -4.292 8.095 1.00 0.00 C HETATM 15 C00 NON A 1 0.227 -1.858 8.100 1.00 0.00 C HETATM 16 C00 NON A 1 0.217 3.043 8.058 1.00 0.00 C HETATM 17 C00 NON A 1 -4.134 -1.857 8.103 1.00 0.00 C HETATM 18 C00 NON A 1 -4.127 3.036 8.107 1.00 0.00 C HETATM 19 C00 NON A 1 -0.268 1.868 4.934 1.00 0.00 C HETATM 20 C00 NON A 1 -0.269 -3.025 4.937 1.00 0.00 C HETATM 21 C00 NON A 1 4.088 1.869 4.931 1.00 0.00 C HETATM 22 C00 NON A 1 4.088 -3.025 4.937 1.00 0.00 C HETATM 23 C00 NON A 1 -1.877 -0.593 4.982 1.00 0.00 C HETATM 24 C00 NON A 1 -1.878 4.304 4.979 1.00 0.00 C HETATM 25 C00 NON A 1 2.479 -0.592 4.982 1.00 0.00 C HETATM 26 C00 NON A 1 2.478 4.303 4.985 1.00 0.00 C HETATM 27 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 -0.377 2.639 13.797 1.00 0.00 C HETATM 60 C00 NON A 1 1.031 2.368 13.805 1.00 0.00 C HETATM 61 C00 NON A 1 -1.028 2.826 15.039 1.00 0.00 C HETATM 62 C00 NON A 1 -0.341 2.736 16.225 1.00 0.00 C HETATM 63 C00 NON A 1 1.703 2.266 15.050 1.00 0.00 C HETATM 64 C00 NON A 1 1.043 2.437 16.254 1.00 0.00 C HETATM 65 C00 NON A 1 1.734 2.278 17.579 1.00 0.00 C HETATM 66 C00 NON A 1 -0.378 2.548 11.384 1.00 0.00 C HETATM 67 C00 NON A 1 1.008 2.288 11.381 1.00 0.00 C HETATM 68 C00 NON A 1 -1.059 2.723 12.561 1.00 0.00 C HETATM 69 C00 NON A 1 1.702 2.206 12.565 1.00 0.00 C HETATM 70 Fe00 NON A 1 -0.600 -0.179 8.257 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -0.599 4.721 8.250 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 3.752 -0.177 8.258 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 3.752 4.713 8.258 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -1.476 2.277 8.251 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -1.471 -2.617 8.259 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 2.887 2.278 8.251 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 2.883 -2.619 8.258 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 0.762 1.524 7.188 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 0.762 -3.367 7.199 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -3.596 1.527 7.202 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -3.596 -3.367 7.200 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 1.515 -0.914 7.187 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 1.520 3.983 7.175 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -2.843 -0.916 7.190 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -2.842 3.982 7.190 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -1.439 0.874 6.199 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -1.441 -4.018 6.198 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 2.919 0.876 6.196 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 2.920 -4.018 6.198 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -0.658 -1.578 6.199 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -0.661 3.316 6.193 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 3.697 -1.578 6.198 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.700 3.315 6.196 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 1.503 -2.274 5.013 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 1.505 2.620 5.008 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -2.853 -2.273 5.013 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -2.853 2.621 5.014 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 0.716 0.180 5.013 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.715 -4.714 5.012 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -3.640 0.181 5.015 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.640 -4.714 5.015 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -0.720 -1.555 3.760 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -0.721 3.340 3.758 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 3.636 -1.555 3.760 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 3.635 3.342 3.759 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -1.448 0.880 3.764 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.448 -4.013 3.763 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 2.908 0.880 3.763 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.908 -4.014 3.764 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 197 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene configuration Naph-S3 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 0.960 1.422 16.083 1.00 0.00 H HETATM 2 H00 NON A 1 1.121 3.799 15.402 1.00 0.00 H HETATM 3 H00 NON A 1 0.843 -0.954 15.463 1.00 0.00 H HETATM 4 H00 NON A 1 1.476 4.398 13.021 1.00 0.00 H HETATM 5 H00 NON A 1 1.508 0.187 10.669 1.00 0.00 H HETATM 6 H00 NON A 1 0.948 2.367 10.241 1.00 0.00 H HETATM 7 H00 NON A 1 2.711 2.442 10.534 1.00 0.00 H HETATM 8 H00 NON A 1 1.688 3.881 10.788 1.00 0.00 H HETATM 9 H00 NON A 1 0.876 -2.741 13.742 1.00 0.00 H HETATM 10 H00 NON A 1 1.210 -2.142 11.336 1.00 0.00 H HETATM 11 C00 NON A 1 1.976 0.603 8.082 1.00 0.00 C HETATM 12 C00 NON A 1 1.969 -4.298 8.101 1.00 0.00 C HETATM 13 C00 NON A 1 -2.391 0.599 8.102 1.00 0.00 C HETATM 14 C00 NON A 1 -2.388 -4.295 8.097 1.00 0.00 C HETATM 15 C00 NON A 1 0.120 -1.856 8.106 1.00 0.00 C HETATM 16 C00 NON A 1 0.111 3.039 8.072 1.00 0.00 C HETATM 17 C00 NON A 1 -4.235 -1.861 8.098 1.00 0.00 C HETATM 18 C00 NON A 1 -4.230 3.040 8.090 1.00 0.00 C HETATM 19 C00 NON A 1 -0.297 1.865 4.977 1.00 0.00 C HETATM 20 C00 NON A 1 -0.298 -3.027 4.978 1.00 0.00 C HETATM 21 C00 NON A 1 4.056 1.865 4.980 1.00 0.00 C HETATM 22 C00 NON A 1 4.058 -3.028 4.978 1.00 0.00 C HETATM 23 C00 NON A 1 -1.908 -0.589 4.943 1.00 0.00 C HETATM 24 C00 NON A 1 -1.909 4.307 4.940 1.00 0.00 C HETATM 25 C00 NON A 1 2.451 -0.587 4.950 1.00 0.00 C HETATM 26 C00 NON A 1 2.448 4.307 4.947 1.00 0.00 C HETATM 27 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 1.105 1.688 15.034 1.00 0.00 C HETATM 60 C00 NON A 1 1.198 3.006 14.659 1.00 0.00 C HETATM 61 C00 NON A 1 1.163 0.657 14.062 1.00 0.00 C HETATM 62 C00 NON A 1 1.357 1.002 12.681 1.00 0.00 C HETATM 63 C00 NON A 1 1.397 3.346 13.304 1.00 0.00 C HETATM 64 C00 NON A 1 1.502 2.380 12.322 1.00 0.00 C HETATM 65 C00 NON A 1 1.716 2.792 10.900 1.00 0.00 C HETATM 66 C00 NON A 1 1.011 -1.699 13.453 1.00 0.00 C HETATM 67 C00 NON A 1 1.198 -1.362 12.099 1.00 0.00 C HETATM 68 C00 NON A 1 0.996 -0.706 14.411 1.00 0.00 C HETATM 69 C00 NON A 1 1.369 -0.047 11.725 1.00 0.00 C HETATM 70 Fe00 NON A 1 -0.696 -0.173 8.264 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -0.695 4.723 8.254 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 3.664 -0.177 8.264 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 3.668 4.726 8.249 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -1.569 2.272 8.252 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -1.565 -2.622 8.257 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 2.796 2.276 8.275 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 2.791 -2.625 8.261 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 0.675 1.530 7.177 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 0.674 -3.363 7.191 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 -3.684 1.529 7.186 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -3.679 -3.362 7.181 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 1.427 -0.920 7.207 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 1.428 3.978 7.191 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -2.928 -0.919 7.203 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 -2.926 3.978 7.194 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -1.510 0.867 6.198 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -1.508 -4.026 6.196 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 2.846 0.869 6.202 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 2.845 -4.024 6.197 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -0.729 -1.569 6.202 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -0.731 3.323 6.194 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 3.626 -1.572 6.203 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.625 3.322 6.202 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 1.466 -2.268 5.017 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 1.468 2.625 5.012 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -2.888 -2.268 5.015 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -2.890 2.625 5.012 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 0.680 0.175 5.012 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.679 -4.717 5.012 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -3.678 0.176 5.013 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.678 -4.719 5.012 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -0.728 -1.563 3.764 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -0.728 3.332 3.761 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 3.627 -1.563 3.764 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 3.627 3.332 3.765 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -1.456 0.890 3.763 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.456 -4.004 3.761 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 2.900 0.889 3.764 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.899 -4.005 3.763 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 197 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene configuration Naph-S4 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.960 3.565 10.527 1.00 0.00 H HETATM 2 H00 NON A 1 4.188 2.469 10.598 1.00 0.00 H HETATM 3 H00 NON A 1 -0.499 3.383 10.780 1.00 0.00 H HETATM 4 H00 NON A 1 4.346 0.006 10.839 1.00 0.00 H HETATM 5 H00 NON A 1 -0.184 -1.545 10.762 1.00 0.00 H HETATM 6 H00 NON A 1 1.795 -2.410 10.118 1.00 0.00 H HETATM 7 H00 NON A 1 1.757 -2.059 11.822 1.00 0.00 H HETATM 8 H00 NON A 1 3.334 -2.157 11.008 1.00 0.00 H HETATM 9 H00 NON A 1 -2.565 2.002 10.824 1.00 0.00 H HETATM 10 H00 NON A 1 -2.387 -0.503 10.601 1.00 0.00 H HETATM 11 H00 NON A 1 1.828 3.594 13.630 1.00 0.00 H HETATM 12 H00 NON A 1 4.083 2.594 13.716 1.00 0.00 H HETATM 13 H00 NON A 1 -0.578 3.338 13.657 1.00 0.00 H HETATM 14 H00 NON A 1 4.359 0.162 14.099 1.00 0.00 H HETATM 15 H00 NON A 1 -0.138 -1.572 14.264 1.00 0.00 H HETATM 16 H00 NON A 1 1.851 -2.373 13.871 1.00 0.00 H HETATM 17 H00 NON A 1 2.234 -1.956 15.541 1.00 0.00 H HETATM 18 H00 NON A 1 3.522 -2.008 14.320 1.00 0.00 H HETATM 19 H00 NON A 1 -2.587 1.894 13.692 1.00 0.00 H HETATM 20 H00 NON A 1 -2.336 -0.576 13.958 1.00 0.00 H HETATM 21 C00 NON A 1 2.056 0.639 7.908 1.00 0.00 C HETATM 22 C00 NON A 1 1.968 -4.297 8.091 1.00 0.00 C HETATM 23 C00 NON A 1 -2.287 0.621 7.947 1.00 0.00 C HETATM 24 C00 NON A 1 -2.394 -4.305 8.107 1.00 0.00 C HETATM 25 C00 NON A 1 0.108 -1.826 8.018 1.00 0.00 C HETATM 26 C00 NON A 1 0.095 3.033 7.937 1.00 0.00 C HETATM 27 C00 NON A 1 -4.236 -1.829 8.089 1.00 0.00 C HETATM 28 C00 NON A 1 -4.267 3.032 8.056 1.00 0.00 C HETATM 29 C00 NON A 1 -0.285 1.865 4.974 1.00 0.00 C HETATM 30 C00 NON A 1 -0.307 -3.025 4.983 1.00 0.00 C HETATM 31 C00 NON A 1 4.069 1.872 4.958 1.00 0.00 C HETATM 32 C00 NON A 1 4.055 -3.024 4.991 1.00 0.00 C HETATM 33 C00 NON A 1 -1.899 -0.592 4.961 1.00 0.00 C HETATM 34 C00 NON A 1 -1.917 4.309 4.894 1.00 0.00 C HETATM 35 C00 NON A 1 2.456 -0.591 4.966 1.00 0.00 C HETATM 36 C00 NON A 1 2.454 4.312 4.966 1.00 0.00 C HETATM 37 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 52 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 53 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 60 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 61 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 64 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 65 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 68 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 69 C00 NON A 1 2.034 2.492 10.349 1.00 0.00 C HETATM 70 C00 NON A 1 3.316 1.872 10.350 1.00 0.00 C HETATM 71 C00 NON A 1 0.848 1.714 10.467 1.00 0.00 C HETATM 72 C00 NON A 1 0.956 0.297 10.535 1.00 0.00 C HETATM 73 C00 NON A 1 3.402 0.439 10.511 1.00 0.00 C HETATM 74 C00 NON A 1 2.239 -0.332 10.628 1.00 0.00 C HETATM 75 C00 NON A 1 2.303 -1.801 10.902 1.00 0.00 C HETATM 76 C00 NON A 1 -1.634 1.558 10.481 1.00 0.00 C HETATM 77 C00 NON A 1 -1.509 0.114 10.445 1.00 0.00 C HETATM 78 C00 NON A 1 -0.450 2.332 10.489 1.00 0.00 C HETATM 79 C00 NON A 1 -0.242 -0.486 10.525 1.00 0.00 C HETATM 80 C00 NON A 1 1.954 2.522 13.785 1.00 0.00 C HETATM 81 C00 NON A 1 3.204 1.964 13.837 1.00 0.00 C HETATM 82 C00 NON A 1 0.810 1.708 13.909 1.00 0.00 C HETATM 83 C00 NON A 1 0.963 0.293 14.100 1.00 0.00 C HETATM 84 C00 NON A 1 3.358 0.582 14.053 1.00 0.00 C HETATM 85 C00 NON A 1 2.272 -0.261 14.201 1.00 0.00 C HETATM 86 C00 NON A 1 2.478 -1.720 14.493 1.00 0.00 C HETATM 87 C00 NON A 1 -1.600 1.460 13.807 1.00 0.00 C HETATM 88 C00 NON A 1 -1.459 0.068 13.965 1.00 0.00 C HETATM 89 C00 NON A 1 -0.483 2.259 13.787 1.00 0.00 C HETATM 90 C00 NON A 1 -0.214 -0.493 14.129 1.00 0.00 C HETATM 91 Fe00 NON A 1 -0.712 -0.234 8.477 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -0.671 4.732 8.232 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.665 -0.163 8.389 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 3.680 4.742 8.239 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.462 2.232 8.507 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.567 -2.641 8.221 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.804 2.275 8.372 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.785 -2.617 8.257 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.679 1.523 7.086 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.676 -3.358 7.178 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.654 1.538 7.177 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.686 -3.355 7.189 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.434 -0.904 7.128 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.444 3.984 7.165 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.930 -0.913 7.182 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.894 3.948 7.249 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.469 0.856 6.198 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.516 -4.045 6.186 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.904 0.865 6.179 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.848 -4.022 6.197 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.727 -1.572 6.199 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.757 3.323 6.166 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.626 -1.574 6.215 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.630 3.318 6.210 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.468 -2.278 4.999 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.478 2.627 4.998 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.889 -2.271 5.013 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.884 2.625 5.014 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 0.690 0.171 4.974 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.676 -4.719 5.002 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -3.662 0.179 5.004 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.687 -4.727 5.032 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.737 -1.562 3.765 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.721 3.329 3.751 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.626 -1.561 3.774 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.629 3.341 3.767 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -1.455 0.890 3.768 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.455 -3.997 3.750 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 2.905 0.888 3.759 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.904 -4.007 3.762 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 213 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 214 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 215 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 216 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 217 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 218 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 218 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene configuration Naph-S5 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.959 3.559 10.529 1.00 0.00 H HETATM 2 H00 NON A 1 4.184 2.466 10.604 1.00 0.00 H HETATM 3 H00 NON A 1 -0.495 3.378 10.783 1.00 0.00 H HETATM 4 H00 NON A 1 4.348 0.002 10.835 1.00 0.00 H HETATM 5 H00 NON A 1 -0.185 -1.547 10.760 1.00 0.00 H HETATM 6 H00 NON A 1 1.751 -2.417 10.138 1.00 0.00 H HETATM 7 H00 NON A 1 1.825 -2.068 11.846 1.00 0.00 H HETATM 8 H00 NON A 1 3.344 -2.174 10.926 1.00 0.00 H HETATM 9 H00 NON A 1 -2.566 1.998 10.818 1.00 0.00 H HETATM 10 H00 NON A 1 -2.385 -0.507 10.591 1.00 0.00 H HETATM 11 H00 NON A 1 0.463 3.825 13.630 1.00 0.00 H HETATM 12 H00 NON A 1 2.947 3.959 13.593 1.00 0.00 H HETATM 13 H00 NON A 1 -1.569 2.456 13.604 1.00 0.00 H HETATM 14 H00 NON A 1 4.308 1.897 13.812 1.00 0.00 H HETATM 15 H00 NON A 1 1.125 -1.694 14.092 1.00 0.00 H HETATM 16 H00 NON A 1 3.418 -1.342 13.311 1.00 0.00 H HETATM 17 H00 NON A 1 3.185 -1.196 15.057 1.00 0.00 H HETATM 18 H00 NON A 1 4.536 -0.375 14.286 1.00 0.00 H HETATM 19 H00 NON A 1 -2.658 0.256 13.596 1.00 0.00 H HETATM 20 H00 NON A 1 -1.319 -1.823 13.896 1.00 0.00 H HETATM 21 C00 NON A 1 2.056 0.639 7.906 1.00 0.00 C HETATM 22 C00 NON A 1 1.969 -4.299 8.089 1.00 0.00 C HETATM 23 C00 NON A 1 -2.286 0.620 7.946 1.00 0.00 C HETATM 24 C00 NON A 1 -2.392 -4.305 8.106 1.00 0.00 C HETATM 25 C00 NON A 1 0.110 -1.827 8.013 1.00 0.00 C HETATM 26 C00 NON A 1 0.097 3.033 7.936 1.00 0.00 C HETATM 27 C00 NON A 1 -4.236 -1.830 8.087 1.00 0.00 C HETATM 28 C00 NON A 1 -4.266 3.032 8.057 1.00 0.00 C HETATM 29 C00 NON A 1 -0.285 1.865 4.972 1.00 0.00 C HETATM 30 C00 NON A 1 -0.306 -3.025 4.981 1.00 0.00 C HETATM 31 C00 NON A 1 4.069 1.872 4.956 1.00 0.00 C HETATM 32 C00 NON A 1 4.056 -3.024 4.989 1.00 0.00 C HETATM 33 C00 NON A 1 -1.899 -0.592 4.958 1.00 0.00 C HETATM 34 C00 NON A 1 -1.917 4.309 4.894 1.00 0.00 C HETATM 35 C00 NON A 1 2.457 -0.591 4.967 1.00 0.00 C HETATM 36 C00 NON A 1 2.454 4.312 4.965 1.00 0.00 C HETATM 37 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 52 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 53 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 60 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 61 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 64 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 65 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 68 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 69 C00 NON A 1 2.034 2.487 10.346 1.00 0.00 C HETATM 70 C00 NON A 1 3.316 1.867 10.351 1.00 0.00 C HETATM 71 C00 NON A 1 0.849 1.709 10.463 1.00 0.00 C HETATM 72 C00 NON A 1 0.958 0.290 10.525 1.00 0.00 C HETATM 73 C00 NON A 1 3.402 0.434 10.509 1.00 0.00 C HETATM 74 C00 NON A 1 2.240 -0.342 10.616 1.00 0.00 C HETATM 75 C00 NON A 1 2.308 -1.813 10.889 1.00 0.00 C HETATM 76 C00 NON A 1 -1.633 1.556 10.477 1.00 0.00 C HETATM 77 C00 NON A 1 -1.508 0.112 10.432 1.00 0.00 C HETATM 78 C00 NON A 1 -0.449 2.328 10.489 1.00 0.00 C HETATM 79 C00 NON A 1 -0.241 -0.490 10.515 1.00 0.00 C HETATM 80 C00 NON A 1 1.074 2.926 13.726 1.00 0.00 C HETATM 81 C00 NON A 1 2.447 2.997 13.714 1.00 0.00 C HETATM 82 C00 NON A 1 0.432 1.667 13.810 1.00 0.00 C HETATM 83 C00 NON A 1 1.215 0.473 13.934 1.00 0.00 C HETATM 84 C00 NON A 1 3.219 1.824 13.825 1.00 0.00 C HETATM 85 C00 NON A 1 2.637 0.579 13.963 1.00 0.00 C HETATM 86 C00 NON A 1 3.487 -0.643 14.155 1.00 0.00 C HETATM 87 C00 NON A 1 -1.584 0.320 13.742 1.00 0.00 C HETATM 88 C00 NON A 1 -0.822 -0.852 13.887 1.00 0.00 C HETATM 89 C00 NON A 1 -0.976 1.550 13.730 1.00 0.00 C HETATM 90 C00 NON A 1 0.548 -0.777 13.985 1.00 0.00 C HETATM 91 Fe00 NON A 1 -0.710 -0.235 8.471 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -0.669 4.732 8.230 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.663 -0.165 8.390 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 3.681 4.742 8.238 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.461 2.233 8.504 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.565 -2.641 8.218 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.805 2.274 8.372 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.784 -2.618 8.255 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.680 1.523 7.084 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.678 -3.359 7.174 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.654 1.537 7.178 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.684 -3.355 7.188 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.436 -0.904 7.124 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.446 3.982 7.164 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.929 -0.913 7.181 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.893 3.948 7.248 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.469 0.856 6.197 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.515 -4.046 6.184 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.905 0.865 6.179 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.850 -4.023 6.195 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.726 -1.572 6.197 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.756 3.323 6.165 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.628 -1.574 6.213 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.631 3.318 6.209 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.469 -2.278 4.997 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.479 2.627 4.997 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.889 -2.272 5.012 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.884 2.625 5.014 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 0.690 0.171 4.973 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.677 -4.720 5.001 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -3.661 0.179 5.005 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.686 -4.727 5.031 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.737 -1.562 3.763 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.721 3.329 3.750 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.626 -1.561 3.773 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.629 3.341 3.766 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -1.455 0.890 3.767 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.455 -3.998 3.749 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 2.905 0.887 3.758 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.905 -4.007 3.761 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 213 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 214 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 215 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 216 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 217 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 218 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 218 NON A 1 END HEADER UNKNOWN TITLE 1-methylnaphthalene configuration Naph-S6 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.954 3.566 10.535 1.00 0.00 H HETATM 2 H00 NON A 1 4.183 2.475 10.596 1.00 0.00 H HETATM 3 H00 NON A 1 -0.504 3.379 10.780 1.00 0.00 H HETATM 4 H00 NON A 1 4.349 0.011 10.821 1.00 0.00 H HETATM 5 H00 NON A 1 -0.181 -1.548 10.747 1.00 0.00 H HETATM 6 H00 NON A 1 1.775 -2.417 10.145 1.00 0.00 H HETATM 7 H00 NON A 1 1.829 -2.053 11.852 1.00 0.00 H HETATM 8 H00 NON A 1 3.357 -2.151 10.951 1.00 0.00 H HETATM 9 H00 NON A 1 -2.568 1.995 10.825 1.00 0.00 H HETATM 10 H00 NON A 1 -2.386 -0.509 10.582 1.00 0.00 H HETATM 11 H00 NON A 1 -0.048 -1.611 13.929 1.00 0.00 H HETATM 12 H00 NON A 1 -2.281 -0.585 13.731 1.00 0.00 H HETATM 13 H00 NON A 1 2.380 -1.368 14.051 1.00 0.00 H HETATM 14 H00 NON A 1 -2.532 1.887 13.739 1.00 0.00 H HETATM 15 H00 NON A 1 1.963 3.575 13.829 1.00 0.00 H HETATM 16 H00 NON A 1 -0.156 4.255 13.059 1.00 0.00 H HETATM 17 H00 NON A 1 -0.206 4.228 14.829 1.00 0.00 H HETATM 18 H00 NON A 1 -1.702 4.032 13.897 1.00 0.00 H HETATM 19 H00 NON A 1 4.395 0.044 13.898 1.00 0.00 H HETATM 20 H00 NON A 1 4.158 2.538 13.740 1.00 0.00 H HETATM 21 C00 NON A 1 2.052 0.642 7.906 1.00 0.00 C HETATM 22 C00 NON A 1 1.965 -4.295 8.091 1.00 0.00 C HETATM 23 C00 NON A 1 -2.290 0.623 7.945 1.00 0.00 C HETATM 24 C00 NON A 1 -2.396 -4.302 8.108 1.00 0.00 C HETATM 25 C00 NON A 1 0.106 -1.822 8.012 1.00 0.00 C HETATM 26 C00 NON A 1 0.093 3.036 7.938 1.00 0.00 C HETATM 27 C00 NON A 1 -4.240 -1.825 8.087 1.00 0.00 C HETATM 28 C00 NON A 1 -4.269 3.035 8.055 1.00 0.00 C HETATM 29 C00 NON A 1 -0.286 1.867 4.974 1.00 0.00 C HETATM 30 C00 NON A 1 -0.308 -3.023 4.983 1.00 0.00 C HETATM 31 C00 NON A 1 4.068 1.874 4.959 1.00 0.00 C HETATM 32 C00 NON A 1 4.054 -3.022 4.991 1.00 0.00 C HETATM 33 C00 NON A 1 -1.901 -0.590 4.957 1.00 0.00 C HETATM 34 C00 NON A 1 -1.918 4.311 4.893 1.00 0.00 C HETATM 35 C00 NON A 1 2.455 -0.589 4.965 1.00 0.00 C HETATM 36 C00 NON A 1 2.453 4.315 4.965 1.00 0.00 C HETATM 37 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 52 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 53 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 60 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 61 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 64 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 65 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 68 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 69 C00 NON A 1 2.030 2.494 10.353 1.00 0.00 C HETATM 70 C00 NON A 1 3.313 1.876 10.347 1.00 0.00 C HETATM 71 C00 NON A 1 0.847 1.712 10.469 1.00 0.00 C HETATM 72 C00 NON A 1 0.958 0.294 10.526 1.00 0.00 C HETATM 73 C00 NON A 1 3.402 0.443 10.499 1.00 0.00 C HETATM 74 C00 NON A 1 2.242 -0.334 10.613 1.00 0.00 C HETATM 75 C00 NON A 1 2.319 -1.802 10.897 1.00 0.00 C HETATM 76 C00 NON A 1 -1.635 1.554 10.481 1.00 0.00 C HETATM 77 C00 NON A 1 -1.508 0.111 10.432 1.00 0.00 C HETATM 78 C00 NON A 1 -0.452 2.328 10.494 1.00 0.00 C HETATM 79 C00 NON A 1 -0.240 -0.489 10.511 1.00 0.00 C HETATM 80 C00 NON A 1 -0.158 -0.525 13.920 1.00 0.00 C HETATM 81 C00 NON A 1 -1.400 0.047 13.814 1.00 0.00 C HETATM 82 C00 NON A 1 0.996 0.284 13.963 1.00 0.00 C HETATM 83 C00 NON A 1 0.855 1.711 13.937 1.00 0.00 C HETATM 84 C00 NON A 1 -1.542 1.447 13.816 1.00 0.00 C HETATM 85 C00 NON A 1 -0.449 2.284 13.908 1.00 0.00 C HETATM 86 C00 NON A 1 -0.637 3.771 13.925 1.00 0.00 C HETATM 87 C00 NON A 1 3.411 0.503 13.913 1.00 0.00 C HETATM 88 C00 NON A 1 3.280 1.904 13.835 1.00 0.00 C HETATM 89 C00 NON A 1 2.287 -0.283 13.987 1.00 0.00 C HETATM 90 C00 NON A 1 2.036 2.488 13.879 1.00 0.00 C HETATM 91 Fe00 NON A 1 -0.713 -0.230 8.470 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -0.674 4.735 8.232 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 3.660 -0.160 8.386 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 3.677 4.745 8.239 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -1.465 2.235 8.506 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -1.569 -2.638 8.219 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 2.801 2.278 8.371 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 2.781 -2.614 8.257 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 0.677 1.527 7.084 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 0.674 -3.355 7.176 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -3.657 1.541 7.176 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -3.688 -3.352 7.189 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 1.432 -0.901 7.123 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 1.442 3.987 7.165 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -2.932 -0.910 7.180 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -2.897 3.952 7.249 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -1.471 0.859 6.197 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -1.519 -4.042 6.185 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 2.902 0.868 6.178 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 2.846 -4.020 6.197 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -0.730 -1.569 6.197 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -0.759 3.326 6.166 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 3.624 -1.572 6.214 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 3.628 3.321 6.209 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 1.467 -2.276 4.998 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 1.477 2.630 4.997 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -2.891 -2.270 5.013 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -2.885 2.628 5.014 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 0.689 0.173 4.973 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 0.675 -4.718 5.002 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -3.663 0.181 5.004 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -3.688 -4.725 5.032 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -0.737 -1.561 3.763 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -0.722 3.330 3.751 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 3.625 -1.560 3.774 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 3.628 3.342 3.767 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -1.455 0.892 3.767 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -1.455 -3.996 3.750 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 2.905 0.889 3.758 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 2.904 -4.005 3.762 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 213 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 214 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 215 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 216 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 217 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 218 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 218 NON A 1 END HEADER UNKNOWN TITLE Decaline flat lowest minimum 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 30.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.033333 0.00000 HETATM 1 H00 NON A 1 -2.686 1.639 12.712 1.00 0.00 H HETATM 2 H00 NON A 1 -3.418 1.478 11.109 1.00 0.00 H HETATM 3 H00 NON A 1 -2.435 3.770 11.436 1.00 0.00 H HETATM 4 H00 NON A 1 -1.723 2.933 10.091 1.00 0.00 H HETATM 5 H00 NON A 1 -2.389 -0.917 12.860 1.00 0.00 H HETATM 6 H00 NON A 1 -3.225 -0.999 11.302 1.00 0.00 H HETATM 7 H00 NON A 1 -0.466 3.238 12.870 1.00 0.00 H HETATM 8 H00 NON A 1 0.071 3.984 11.363 1.00 0.00 H HETATM 9 H00 NON A 1 1.722 -0.590 11.815 1.00 0.00 H HETATM 10 H00 NON A 1 0.797 -0.588 10.326 1.00 0.00 H HETATM 11 H00 NON A 1 -1.452 0.348 10.238 1.00 0.00 H HETATM 12 H00 NON A 1 -0.198 0.502 13.011 1.00 0.00 H HETATM 13 H00 NON A 1 0.683 1.831 10.396 1.00 0.00 H HETATM 14 H00 NON A 1 1.473 1.975 11.962 1.00 0.00 H HETATM 15 H00 NON A 1 -1.427 -2.224 10.260 1.00 0.00 H HETATM 16 H00 NON A 1 -1.825 -3.067 11.755 1.00 0.00 H HETATM 17 H00 NON A 1 0.663 -2.822 11.299 1.00 0.00 H HETATM 18 H00 NON A 1 0.173 -2.183 12.871 1.00 0.00 H HETATM 19 C00 NON A 1 2.044 0.603 8.077 1.00 0.00 C HETATM 20 C00 NON A 1 2.043 -4.290 8.089 1.00 0.00 C HETATM 21 C00 NON A 1 -2.310 0.613 8.019 1.00 0.00 C HETATM 22 C00 NON A 1 -2.311 -4.291 8.068 1.00 0.00 C HETATM 23 C00 NON A 1 0.178 -1.850 8.043 1.00 0.00 C HETATM 24 C00 NON A 1 0.192 3.043 8.047 1.00 0.00 C HETATM 25 C00 NON A 1 -4.162 -1.854 8.103 1.00 0.00 C HETATM 26 C00 NON A 1 -4.169 3.040 8.089 1.00 0.00 C HETATM 27 C00 NON A 1 -0.276 1.868 4.923 1.00 0.00 C HETATM 28 C00 NON A 1 -0.279 -3.026 4.931 1.00 0.00 C HETATM 29 C00 NON A 1 4.078 1.871 4.931 1.00 0.00 C HETATM 30 C00 NON A 1 4.077 -3.024 4.929 1.00 0.00 C HETATM 31 C00 NON A 1 -1.891 -0.591 4.941 1.00 0.00 C HETATM 32 C00 NON A 1 -1.891 4.307 4.943 1.00 0.00 C HETATM 33 C00 NON A 1 2.465 -0.590 4.943 1.00 0.00 C HETATM 34 C00 NON A 1 2.465 4.307 4.944 1.00 0.00 C HETATM 35 C00 NON A 1 1.894 0.584 1.661 1.00 0.00 C HETATM 36 C00 NON A 1 1.894 -4.311 1.661 1.00 0.00 C HETATM 37 C00 NON A 1 -2.462 0.584 1.661 1.00 0.00 C HETATM 38 C00 NON A 1 -2.462 -4.311 1.661 1.00 0.00 C HETATM 39 C00 NON A 1 0.284 -1.864 1.661 1.00 0.00 C HETATM 40 C00 NON A 1 0.284 3.031 1.661 1.00 0.00 C HETATM 41 C00 NON A 1 -4.072 -1.864 1.661 1.00 0.00 C HETATM 42 C00 NON A 1 -4.072 3.031 1.661 1.00 0.00 C HETATM 43 C00 NON A 1 -0.284 1.864 -1.661 1.00 0.00 C HETATM 44 C00 NON A 1 -0.284 -3.031 -1.661 1.00 0.00 C HETATM 45 C00 NON A 1 4.072 1.864 -1.661 1.00 0.00 C HETATM 46 C00 NON A 1 4.072 -3.031 -1.661 1.00 0.00 C HETATM 47 C00 NON A 1 -1.894 -0.584 -1.661 1.00 0.00 C HETATM 48 C00 NON A 1 -1.894 4.311 -1.661 1.00 0.00 C HETATM 49 C00 NON A 1 2.462 -0.584 -1.661 1.00 0.00 C HETATM 50 C00 NON A 1 2.462 4.311 -1.661 1.00 0.00 C HETATM 51 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 -2.227 -0.926 11.767 1.00 0.00 C HETATM 68 C00 NON A 1 0.692 -0.660 11.426 1.00 0.00 C HETATM 69 C00 NON A 1 -2.454 1.597 11.633 1.00 0.00 C HETATM 70 C00 NON A 1 -1.797 2.903 11.212 1.00 0.00 C HETATM 71 C00 NON A 1 -1.569 0.388 11.354 1.00 0.00 C HETATM 72 C00 NON A 1 -0.140 0.529 11.904 1.00 0.00 C HETATM 73 C00 NON A 1 -0.395 3.076 11.780 1.00 0.00 C HETATM 74 C00 NON A 1 0.486 1.864 11.481 1.00 0.00 C HETATM 75 C00 NON A 1 -1.383 -2.133 11.378 1.00 0.00 C HETATM 76 C00 NON A 1 0.086 -2.019 11.782 1.00 0.00 C HETATM 77 Fe00 NON A 1 -0.629 -0.165 8.238 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -0.623 4.723 8.227 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 3.724 -0.175 8.248 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 3.724 4.721 8.245 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.510 2.290 8.225 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -1.512 -2.613 8.260 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.854 2.278 8.243 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 2.856 -2.614 8.243 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 0.734 1.528 7.171 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 0.735 -3.366 7.183 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -3.635 1.538 7.171 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -3.626 -3.360 7.189 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.488 -0.910 7.172 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 1.495 3.987 7.174 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.876 -0.918 7.175 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -2.877 3.986 7.173 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -1.462 0.873 6.173 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -1.466 -4.019 6.183 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 2.895 0.872 6.180 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 2.898 -4.019 6.182 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.689 -1.580 6.186 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -0.683 3.321 6.178 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.670 -1.574 6.185 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 3.668 3.322 6.181 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 1.491 -2.272 5.005 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 1.493 2.623 5.002 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -2.867 -2.271 5.008 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -2.866 2.625 5.005 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 0.701 0.178 5.005 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 0.702 -4.714 5.008 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -3.656 0.180 5.002 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -3.656 -4.713 5.007 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -0.722 -1.557 3.751 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -0.721 3.340 3.748 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 3.634 -1.555 3.750 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 3.635 3.341 3.749 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -1.453 0.886 3.749 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -1.453 -4.008 3.752 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 2.904 0.888 3.752 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 2.903 -4.008 3.752 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -0.697 -0.182 1.661 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -0.697 4.713 1.661 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 3.659 -0.182 1.661 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 3.659 4.713 1.661 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.481 2.265 1.661 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -1.481 -2.630 1.661 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.875 2.265 1.661 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 2.875 -2.630 1.661 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 0.728 1.563 0.451 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 0.728 -3.332 0.451 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -3.628 1.563 0.451 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -3.628 -3.332 0.451 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.450 -0.885 0.451 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 1.450 4.010 0.451 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.906 -0.885 0.451 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -2.906 4.010 0.451 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -1.450 0.885 -0.451 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -1.450 -4.010 -0.451 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 2.906 0.885 -0.451 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 2.906 -4.010 -0.451 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 -1.563 -0.451 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -0.728 3.332 -0.451 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 -1.563 -0.451 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 3.628 3.332 -0.451 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 1.481 -2.265 -1.661 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 1.481 2.630 -1.661 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -2.875 -2.265 -1.661 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -2.875 2.630 -1.661 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 0.697 0.182 -1.661 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 0.697 -4.713 -1.661 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -3.659 0.182 -1.661 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -3.659 -4.713 -1.661 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.482 2.270 -5.014 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -1.482 -2.625 -5.014 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.874 2.270 -5.014 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 2.874 -2.625 -5.014 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 204 NON A 1 END HEADER UNKNOWN TITLE Decaline vertical lowest minimum 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -2.647 -1.165 14.430 1.00 0.00 H HETATM 2 H00 NON A 1 -1.084 -1.125 15.250 1.00 0.00 H HETATM 3 H00 NON A 1 -1.497 -3.347 14.143 1.00 0.00 H HETATM 4 H00 NON A 1 -0.059 -2.545 13.521 1.00 0.00 H HETATM 5 H00 NON A 1 -2.659 1.361 14.297 1.00 0.00 H HETATM 6 H00 NON A 1 -1.113 1.385 15.150 1.00 0.00 H HETATM 7 H00 NON A 1 -2.805 -2.685 12.151 1.00 0.00 H HETATM 8 H00 NON A 1 -1.308 -3.452 11.621 1.00 0.00 H HETATM 9 H00 NON A 1 -1.854 1.214 10.244 1.00 0.00 H HETATM 10 H00 NON A 1 -0.267 1.214 11.032 1.00 0.00 H HETATM 11 H00 NON A 1 -0.067 0.059 13.327 1.00 0.00 H HETATM 12 H00 NON A 1 -2.864 -0.000 12.109 1.00 0.00 H HETATM 13 H00 NON A 1 -0.258 -1.294 11.152 1.00 0.00 H HETATM 14 H00 NON A 1 -1.823 -1.358 10.328 1.00 0.00 H HETATM 15 H00 NON A 1 -0.065 2.684 13.327 1.00 0.00 H HETATM 16 H00 NON A 1 -1.516 3.518 13.877 1.00 0.00 H HETATM 17 H00 NON A 1 -1.316 3.410 11.341 1.00 0.00 H HETATM 18 H00 NON A 1 -2.806 2.684 11.937 1.00 0.00 H HETATM 19 C00 NON A 1 2.071 0.595 8.103 1.00 0.00 C HETATM 20 C00 NON A 1 2.074 -4.299 8.101 1.00 0.00 C HETATM 21 C00 NON A 1 -2.285 0.593 8.006 1.00 0.00 C HETATM 22 C00 NON A 1 -2.289 -4.298 8.094 1.00 0.00 C HETATM 23 C00 NON A 1 0.231 -1.867 8.080 1.00 0.00 C HETATM 24 C00 NON A 1 0.219 3.032 8.096 1.00 0.00 C HETATM 25 C00 NON A 1 -4.129 -1.861 8.104 1.00 0.00 C HETATM 26 C00 NON A 1 -4.127 3.028 8.108 1.00 0.00 C HETATM 27 C00 NON A 1 -0.266 1.867 4.915 1.00 0.00 C HETATM 28 C00 NON A 1 -0.269 -3.032 4.924 1.00 0.00 C HETATM 29 C00 NON A 1 4.087 1.868 4.944 1.00 0.00 C HETATM 30 C00 NON A 1 4.086 -3.029 4.931 1.00 0.00 C HETATM 31 C00 NON A 1 -1.880 -0.598 4.974 1.00 0.00 C HETATM 32 C00 NON A 1 -1.877 4.301 4.979 1.00 0.00 C HETATM 33 C00 NON A 1 2.478 -0.595 4.979 1.00 0.00 C HETATM 34 C00 NON A 1 2.477 4.301 4.979 1.00 0.00 C HETATM 35 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 -1.564 1.363 14.145 1.00 0.00 C HETATM 68 C00 NON A 1 -1.354 1.249 11.233 1.00 0.00 C HETATM 69 C00 NON A 1 -1.555 -1.176 14.256 1.00 0.00 C HETATM 70 C00 NON A 1 -1.161 -2.478 13.558 1.00 0.00 C HETATM 71 C00 NON A 1 -1.171 0.063 13.440 1.00 0.00 C HETATM 72 C00 NON A 1 -1.758 -0.001 12.019 1.00 0.00 C HETATM 73 C00 NON A 1 -1.709 -2.562 12.130 1.00 0.00 C HETATM 74 C00 NON A 1 -1.349 -1.309 11.332 1.00 0.00 C HETATM 75 C00 NON A 1 -1.167 2.613 13.360 1.00 0.00 C HETATM 76 C00 NON A 1 -1.709 2.567 11.930 1.00 0.00 C HETATM 77 Fe00 NON A 1 -0.600 -0.189 8.222 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -0.607 4.708 8.258 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 3.756 -0.182 8.248 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 3.754 4.709 8.256 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.485 2.267 8.246 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -1.474 -2.622 8.249 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.888 2.270 8.258 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 2.886 -2.621 8.257 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 0.762 1.524 7.201 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 0.760 -3.380 7.202 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -3.610 1.530 7.170 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -3.597 -3.372 7.199 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.519 -0.917 7.184 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 1.513 3.976 7.191 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.849 -0.931 7.159 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -2.843 3.976 7.191 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -1.436 0.873 6.179 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -1.441 -4.026 6.196 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 2.913 0.871 6.195 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 2.917 -4.023 6.197 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.658 -1.591 6.191 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -0.657 3.312 6.195 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.693 -1.585 6.193 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 3.691 3.318 6.196 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 1.503 -2.278 5.011 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 1.503 2.619 5.014 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -2.854 -2.281 5.006 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -2.854 2.622 5.006 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 0.716 0.179 5.015 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 0.715 -4.718 5.015 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -3.646 0.176 5.002 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -3.641 -4.717 5.015 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -0.720 -1.557 3.756 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -0.720 3.342 3.756 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 3.634 -1.556 3.757 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 3.635 3.338 3.759 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -1.450 0.878 3.755 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -1.450 -4.017 3.760 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 2.908 0.882 3.763 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 2.907 -4.016 3.762 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 204 NON A 1 END HEADER UNKNOWN TITLE Decaline flat stacked 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -2.630 1.502 12.656 1.00 0.00 H HETATM 2 H00 NON A 1 -3.420 1.406 11.081 1.00 0.00 H HETATM 3 H00 NON A 1 -2.394 3.675 11.521 1.00 0.00 H HETATM 4 H00 NON A 1 -1.862 2.934 10.055 1.00 0.00 H HETATM 5 H00 NON A 1 -2.474 -0.980 12.719 1.00 0.00 H HETATM 6 H00 NON A 1 -3.212 -1.111 11.121 1.00 0.00 H HETATM 7 H00 NON A 1 -0.293 3.169 12.674 1.00 0.00 H HETATM 8 H00 NON A 1 0.109 3.852 11.098 1.00 0.00 H HETATM 9 H00 NON A 1 1.720 -0.710 11.644 1.00 0.00 H HETATM 10 H00 NON A 1 0.759 -0.763 10.182 1.00 0.00 H HETATM 11 H00 NON A 1 -1.501 0.271 10.110 1.00 0.00 H HETATM 12 H00 NON A 1 -0.168 0.420 12.842 1.00 0.00 H HETATM 13 H00 NON A 1 0.620 1.670 10.166 1.00 0.00 H HETATM 14 H00 NON A 1 1.509 1.827 11.672 1.00 0.00 H HETATM 15 H00 NON A 1 -1.471 -2.477 10.250 1.00 0.00 H HETATM 16 H00 NON A 1 -1.839 -3.154 11.817 1.00 0.00 H HETATM 17 H00 NON A 1 0.637 -2.949 11.235 1.00 0.00 H HETATM 18 H00 NON A 1 0.205 -2.258 12.797 1.00 0.00 H HETATM 19 H00 NON A 1 -2.596 1.726 16.862 1.00 0.00 H HETATM 20 H00 NON A 1 -3.505 1.555 15.356 1.00 0.00 H HETATM 21 H00 NON A 1 -2.500 3.848 15.558 1.00 0.00 H HETATM 22 H00 NON A 1 -1.875 2.986 14.155 1.00 0.00 H HETATM 23 H00 NON A 1 -2.407 -0.865 16.900 1.00 0.00 H HETATM 24 H00 NON A 1 -3.259 -0.959 15.355 1.00 0.00 H HETATM 25 H00 NON A 1 -0.471 3.308 16.860 1.00 0.00 H HETATM 26 H00 NON A 1 0.010 4.070 15.346 1.00 0.00 H HETATM 27 H00 NON A 1 1.674 -0.481 15.961 1.00 0.00 H HETATM 28 H00 NON A 1 0.793 -0.578 14.444 1.00 0.00 H HETATM 29 H00 NON A 1 -1.553 0.458 14.290 1.00 0.00 H HETATM 30 H00 NON A 1 -0.261 0.656 17.038 1.00 0.00 H HETATM 31 H00 NON A 1 0.588 1.876 14.358 1.00 0.00 H HETATM 32 H00 NON A 1 1.426 2.057 15.896 1.00 0.00 H HETATM 33 H00 NON A 1 -1.348 -2.136 14.316 1.00 0.00 H HETATM 34 H00 NON A 1 -1.836 -3.002 15.766 1.00 0.00 H HETATM 35 H00 NON A 1 0.670 -2.753 15.577 1.00 0.00 H HETATM 36 H00 NON A 1 0.035 -2.008 17.048 1.00 0.00 H HETATM 37 C00 NON A 1 2.070 0.599 8.090 1.00 0.00 C HETATM 38 C00 NON A 1 2.068 -4.291 8.110 1.00 0.00 C HETATM 39 C00 NON A 1 -2.281 0.612 7.993 1.00 0.00 C HETATM 40 C00 NON A 1 -2.285 -4.298 8.085 1.00 0.00 C HETATM 41 C00 NON A 1 0.186 -1.853 8.045 1.00 0.00 C HETATM 42 C00 NON A 1 0.200 3.042 8.053 1.00 0.00 C HETATM 43 C00 NON A 1 -4.133 -1.857 8.115 1.00 0.00 C HETATM 44 C00 NON A 1 -4.143 3.034 8.104 1.00 0.00 C HETATM 45 C00 NON A 1 -0.266 1.872 4.912 1.00 0.00 C HETATM 46 C00 NON A 1 -0.272 -3.024 4.935 1.00 0.00 C HETATM 47 C00 NON A 1 4.083 1.874 4.956 1.00 0.00 C HETATM 48 C00 NON A 1 4.080 -3.022 4.946 1.00 0.00 C HETATM 49 C00 NON A 1 -1.883 -0.591 4.972 1.00 0.00 C HETATM 50 C00 NON A 1 -1.880 4.310 4.980 1.00 0.00 C HETATM 51 C00 NON A 1 2.479 -0.588 4.984 1.00 0.00 C HETATM 52 C00 NON A 1 2.479 4.311 4.983 1.00 0.00 C HETATM 53 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 54 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 55 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 56 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 57 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 58 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 59 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 60 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 61 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 62 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 63 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 64 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 65 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 66 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 67 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 68 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 69 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 70 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 71 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 72 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 73 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 74 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 75 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 76 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 77 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 78 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 79 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 80 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 81 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 82 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 83 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 84 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 85 C00 NON A 1 -2.244 -1.021 11.640 1.00 0.00 C HETATM 86 C00 NON A 1 0.681 -0.791 11.286 1.00 0.00 C HETATM 87 C00 NON A 1 -2.437 1.503 11.571 1.00 0.00 C HETATM 88 C00 NON A 1 -1.792 2.821 11.171 1.00 0.00 C HETATM 89 C00 NON A 1 -1.573 0.287 11.230 1.00 0.00 C HETATM 90 C00 NON A 1 -0.134 0.419 11.738 1.00 0.00 C HETATM 91 C00 NON A 1 -0.332 2.970 11.591 1.00 0.00 C HETATM 92 C00 NON A 1 0.492 1.729 11.259 1.00 0.00 C HETATM 93 C00 NON A 1 -1.399 -2.259 11.350 1.00 0.00 C HETATM 94 C00 NON A 1 0.079 -2.126 11.711 1.00 0.00 C HETATM 95 C00 NON A 1 -2.256 -0.864 15.805 1.00 0.00 C HETATM 96 C00 NON A 1 0.661 -0.589 15.541 1.00 0.00 C HETATM 97 C00 NON A 1 -2.488 1.683 15.763 1.00 0.00 C HETATM 98 C00 NON A 1 -1.879 2.990 15.257 1.00 0.00 C HETATM 99 C00 NON A 1 -1.631 0.469 15.392 1.00 0.00 C HETATM 100 C00 NON A 1 -0.198 0.620 15.932 1.00 0.00 C HETATM 101 C00 NON A 1 -0.445 3.159 15.767 1.00 0.00 C HETATM 102 C00 NON A 1 0.427 1.936 15.448 1.00 0.00 C HETATM 103 C00 NON A 1 -1.382 -2.063 15.414 1.00 0.00 C HETATM 104 C00 NON A 1 0.046 -1.924 15.948 1.00 0.00 C HETATM 105 Fe00 NON A 1 -0.602 -0.159 8.239 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.592 4.731 8.242 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.756 -0.172 8.266 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.754 4.722 8.273 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.504 2.296 8.231 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -1.505 -2.607 8.267 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.871 2.282 8.270 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 2.877 -2.610 8.270 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.752 1.527 7.176 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.753 -3.369 7.192 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.625 1.536 7.165 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.612 -3.368 7.199 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 1.516 -0.915 7.174 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 1.523 3.982 7.184 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -2.850 -0.923 7.160 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -2.850 3.985 7.171 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.440 0.884 6.171 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.446 -4.012 6.193 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.909 0.879 6.195 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.914 -4.012 6.200 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -0.668 -1.578 6.188 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -0.662 3.322 6.182 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 3.690 -1.575 6.198 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 3.687 3.329 6.197 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 1.502 -2.276 5.001 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.505 2.622 5.000 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -2.860 -2.277 5.002 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.856 2.623 4.997 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 0.714 0.178 5.003 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 0.715 -4.715 5.010 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -3.649 0.177 4.995 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -3.646 -4.714 5.005 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -0.726 -1.560 3.760 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.727 3.340 3.755 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 3.630 -1.560 3.764 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.632 3.335 3.764 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -1.448 0.876 3.755 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -1.445 -4.017 3.764 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 2.913 0.880 3.767 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 2.911 -4.017 3.766 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 213 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 214 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 215 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 216 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 217 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 218 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 219 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 220 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 221 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 222 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 223 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 224 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 225 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 226 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 227 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 228 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 229 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 230 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 231 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 232 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 232 NON A 1 END HEADER UNKNOWN TITLE Decaline vertical stacked 2x2 supercell AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -2.647 -1.166 14.435 1.00 0.00 H HETATM 2 H00 NON A 1 -1.085 -1.132 15.246 1.00 0.00 H HETATM 3 H00 NON A 1 -1.527 -3.350 14.134 1.00 0.00 H HETATM 4 H00 NON A 1 -0.070 -2.566 13.535 1.00 0.00 H HETATM 5 H00 NON A 1 -2.662 1.357 14.300 1.00 0.00 H HETATM 6 H00 NON A 1 -1.119 1.380 15.150 1.00 0.00 H HETATM 7 H00 NON A 1 -2.786 -2.710 12.114 1.00 0.00 H HETATM 8 H00 NON A 1 -1.277 -3.457 11.613 1.00 0.00 H HETATM 9 H00 NON A 1 -1.853 1.210 10.242 1.00 0.00 H HETATM 10 H00 NON A 1 -0.261 1.216 11.004 1.00 0.00 H HETATM 11 H00 NON A 1 -0.069 0.057 13.343 1.00 0.00 H HETATM 12 H00 NON A 1 -2.838 -0.010 12.090 1.00 0.00 H HETATM 13 H00 NON A 1 -0.247 -1.307 11.124 1.00 0.00 H HETATM 14 H00 NON A 1 -1.818 -1.361 10.322 1.00 0.00 H HETATM 15 H00 NON A 1 -0.076 2.700 13.341 1.00 0.00 H HETATM 16 H00 NON A 1 -1.546 3.513 13.872 1.00 0.00 H HETATM 17 H00 NON A 1 -1.309 3.405 11.337 1.00 0.00 H HETATM 18 H00 NON A 1 -2.797 2.680 11.920 1.00 0.00 H HETATM 19 H00 NON A 1 1.709 -1.189 14.391 1.00 0.00 H HETATM 20 H00 NON A 1 3.234 -1.091 15.269 1.00 0.00 H HETATM 21 H00 NON A 1 2.929 -3.338 14.182 1.00 0.00 H HETATM 22 H00 NON A 1 4.371 -2.504 13.617 1.00 0.00 H HETATM 23 H00 NON A 1 1.686 1.366 14.262 1.00 0.00 H HETATM 24 H00 NON A 1 3.235 1.451 15.093 1.00 0.00 H HETATM 25 H00 NON A 1 1.708 -2.747 12.112 1.00 0.00 H HETATM 26 H00 NON A 1 3.243 -3.491 11.674 1.00 0.00 H HETATM 27 H00 NON A 1 2.786 1.099 10.162 1.00 0.00 H HETATM 28 H00 NON A 1 4.264 1.190 11.118 1.00 0.00 H HETATM 29 H00 NON A 1 4.304 0.068 13.386 1.00 0.00 H HETATM 30 H00 NON A 1 1.602 -0.039 11.995 1.00 0.00 H HETATM 31 H00 NON A 1 4.254 -1.324 11.171 1.00 0.00 H HETATM 32 H00 NON A 1 2.714 -1.419 10.325 1.00 0.00 H HETATM 33 H00 NON A 1 4.243 2.747 13.279 1.00 0.00 H HETATM 34 H00 NON A 1 2.728 3.523 13.720 1.00 0.00 H HETATM 35 H00 NON A 1 3.048 3.342 11.209 1.00 0.00 H HETATM 36 H00 NON A 1 1.582 2.539 11.753 1.00 0.00 H HETATM 37 C00 NON A 1 2.068 0.593 8.010 1.00 0.00 C HETATM 38 C00 NON A 1 2.073 -4.300 8.100 1.00 0.00 C HETATM 39 C00 NON A 1 -2.285 0.591 8.016 1.00 0.00 C HETATM 40 C00 NON A 1 -2.284 -4.300 8.101 1.00 0.00 C HETATM 41 C00 NON A 1 0.236 -1.866 8.082 1.00 0.00 C HETATM 42 C00 NON A 1 0.224 3.027 8.101 1.00 0.00 C HETATM 43 C00 NON A 1 -4.123 -1.864 8.077 1.00 0.00 C HETATM 44 C00 NON A 1 -4.131 3.026 8.100 1.00 0.00 C HETATM 45 C00 NON A 1 -0.267 1.868 4.925 1.00 0.00 C HETATM 46 C00 NON A 1 -0.269 -3.034 4.918 1.00 0.00 C HETATM 47 C00 NON A 1 4.090 1.868 4.922 1.00 0.00 C HETATM 48 C00 NON A 1 4.087 -3.034 4.920 1.00 0.00 C HETATM 49 C00 NON A 1 -1.880 -0.599 4.970 1.00 0.00 C HETATM 50 C00 NON A 1 -1.878 4.302 4.976 1.00 0.00 C HETATM 51 C00 NON A 1 2.476 -0.600 4.969 1.00 0.00 C HETATM 52 C00 NON A 1 2.478 4.302 4.976 1.00 0.00 C HETATM 53 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 54 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 55 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 56 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 57 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 58 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 59 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 60 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 61 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 62 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 63 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 64 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 65 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 66 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 67 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 68 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 69 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 70 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 71 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 72 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 73 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 74 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 75 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 76 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 77 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 78 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 79 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 80 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 81 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 82 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 83 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 84 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 85 C00 NON A 1 -1.568 1.359 14.143 1.00 0.00 C HETATM 86 C00 NON A 1 -1.344 1.244 11.225 1.00 0.00 C HETATM 87 C00 NON A 1 -1.558 -1.180 14.253 1.00 0.00 C HETATM 88 C00 NON A 1 -1.171 -2.485 13.556 1.00 0.00 C HETATM 89 C00 NON A 1 -1.170 0.059 13.439 1.00 0.00 C HETATM 90 C00 NON A 1 -1.738 -0.009 12.011 1.00 0.00 C HETATM 91 C00 NON A 1 -1.692 -2.571 12.118 1.00 0.00 C HETATM 92 C00 NON A 1 -1.335 -1.316 11.321 1.00 0.00 C HETATM 93 C00 NON A 1 -1.176 2.612 13.361 1.00 0.00 C HETATM 94 C00 NON A 1 -1.701 2.560 11.925 1.00 0.00 C HETATM 95 C00 NON A 1 2.777 1.381 14.094 1.00 0.00 C HETATM 96 C00 NON A 1 3.164 1.183 11.200 1.00 0.00 C HETATM 97 C00 NON A 1 2.804 -1.171 14.257 1.00 0.00 C HETATM 98 C00 NON A 1 3.268 -2.472 13.596 1.00 0.00 C HETATM 99 C00 NON A 1 3.201 0.062 13.438 1.00 0.00 C HETATM 100 C00 NON A 1 2.707 -0.045 11.983 1.00 0.00 C HETATM 101 C00 NON A 1 2.801 -2.599 12.143 1.00 0.00 C HETATM 102 C00 NON A 1 3.164 -1.354 11.339 1.00 0.00 C HETATM 103 C00 NON A 1 3.148 2.616 13.260 1.00 0.00 C HETATM 104 C00 NON A 1 2.683 2.492 11.808 1.00 0.00 C HETATM 105 Fe00 NON A 1 -0.595 -0.188 8.209 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.606 4.705 8.259 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.758 -0.186 8.207 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.752 4.704 8.259 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.480 2.265 8.242 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -1.468 -2.624 8.244 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.875 2.267 8.234 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 2.886 -2.622 8.247 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.748 1.531 7.168 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.761 -3.381 7.204 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.605 1.531 7.169 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.596 -3.381 7.204 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 1.515 -0.931 7.154 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 1.513 3.976 7.192 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -2.841 -0.929 7.155 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -2.842 3.976 7.192 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.441 0.873 6.176 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.440 -4.025 6.195 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.915 0.873 6.174 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.917 -4.026 6.196 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -0.659 -1.594 6.185 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -0.661 3.319 6.193 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 3.696 -1.594 6.185 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 3.696 3.318 6.192 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 1.504 -2.283 5.004 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.503 2.622 5.006 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -2.852 -2.283 5.004 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.853 2.621 5.006 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 0.712 0.175 5.000 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 0.716 -4.718 5.014 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -3.644 0.175 5.001 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -3.640 -4.718 5.014 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -0.722 -1.557 3.752 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.720 3.341 3.755 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 3.635 -1.557 3.752 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.636 3.341 3.755 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -1.449 0.880 3.754 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -1.449 -4.018 3.758 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 2.907 0.880 3.753 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 2.907 -4.018 3.758 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 213 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 214 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 215 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 216 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 217 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 218 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 219 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 220 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 221 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 222 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 223 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 224 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 225 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 226 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 227 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 228 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 229 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 230 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 231 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 232 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 232 NON A 1 END HEADER UNKNOWN TITLE Decaline configuration Dec-S1 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.740 2.722 12.833 1.00 0.00 H HETATM 2 H00 NON A 1 1.550 3.564 11.291 1.00 0.00 H HETATM 3 H00 NON A 1 3.828 2.564 11.431 1.00 0.00 H HETATM 4 H00 NON A 1 2.894 1.853 10.125 1.00 0.00 H HETATM 5 H00 NON A 1 -0.781 2.443 13.020 1.00 0.00 H HETATM 6 H00 NON A 1 -0.961 3.323 11.499 1.00 0.00 H HETATM 7 H00 NON A 1 3.395 0.525 12.822 1.00 0.00 H HETATM 8 H00 NON A 1 4.033 0.055 11.245 1.00 0.00 H HETATM 9 H00 NON A 1 -0.468 -1.622 11.907 1.00 0.00 H HETATM 10 H00 NON A 1 -0.611 -0.672 10.440 1.00 0.00 H HETATM 11 H00 NON A 1 0.386 1.627 10.314 1.00 0.00 H HETATM 12 H00 NON A 1 0.648 0.325 13.053 1.00 0.00 H HETATM 13 H00 NON A 1 1.870 -0.575 10.399 1.00 0.00 H HETATM 14 H00 NON A 1 2.059 -1.359 11.958 1.00 0.00 H HETATM 15 H00 NON A 1 -2.239 1.490 10.488 1.00 0.00 H HETATM 16 H00 NON A 1 -2.964 1.895 12.043 1.00 0.00 H HETATM 17 H00 NON A 1 -2.733 -0.605 11.668 1.00 0.00 H HETATM 18 H00 NON A 1 -1.941 -0.031 13.134 1.00 0.00 H HETATM 19 C00 NON A 1 2.066 0.591 8.040 1.00 0.00 C HETATM 20 C00 NON A 1 2.062 -4.299 8.102 1.00 0.00 C HETATM 21 C00 NON A 1 -2.294 0.590 8.072 1.00 0.00 C HETATM 22 C00 NON A 1 -2.291 -4.304 8.099 1.00 0.00 C HETATM 23 C00 NON A 1 0.218 -1.866 8.087 1.00 0.00 C HETATM 24 C00 NON A 1 0.217 3.027 8.094 1.00 0.00 C HETATM 25 C00 NON A 1 -4.134 -1.870 8.107 1.00 0.00 C HETATM 26 C00 NON A 1 -4.142 3.029 8.086 1.00 0.00 C HETATM 27 C00 NON A 1 -0.271 1.865 4.944 1.00 0.00 C HETATM 28 C00 NON A 1 -0.273 -3.030 4.942 1.00 0.00 C HETATM 29 C00 NON A 1 4.086 1.864 4.932 1.00 0.00 C HETATM 30 C00 NON A 1 4.086 -3.032 4.933 1.00 0.00 C HETATM 31 C00 NON A 1 -1.880 -0.597 4.977 1.00 0.00 C HETATM 32 C00 NON A 1 -1.882 4.299 4.978 1.00 0.00 C HETATM 33 C00 NON A 1 2.475 -0.598 4.976 1.00 0.00 C HETATM 34 C00 NON A 1 2.475 4.301 4.977 1.00 0.00 C HETATM 35 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 1.675 2.566 11.741 1.00 0.00 C HETATM 68 C00 NON A 1 2.959 1.926 11.241 1.00 0.00 C HETATM 69 C00 NON A 1 0.458 1.699 11.420 1.00 0.00 C HETATM 70 C00 NON A 1 0.626 0.262 11.945 1.00 0.00 C HETATM 71 C00 NON A 1 3.161 0.499 11.744 1.00 0.00 C HETATM 72 C00 NON A 1 1.933 -0.374 11.482 1.00 0.00 C HETATM 73 C00 NON A 1 -2.067 1.464 11.585 1.00 0.00 C HETATM 74 C00 NON A 1 -1.902 0.012 12.030 1.00 0.00 C HETATM 75 C00 NON A 1 -0.844 2.312 11.925 1.00 0.00 C HETATM 76 C00 NON A 1 -0.585 -0.584 11.556 1.00 0.00 C HETATM 77 Fe00 NON A 1 -0.608 -0.188 8.260 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -0.610 4.704 8.262 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 3.747 -0.195 8.227 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 3.745 4.709 8.253 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.482 2.265 8.255 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -1.477 -2.629 8.254 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.872 2.264 8.253 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 2.877 -2.624 8.255 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 0.746 1.523 7.179 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 0.753 -3.379 7.200 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -3.605 1.520 7.188 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -3.603 -3.377 7.203 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.505 -0.928 7.171 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 1.508 3.975 7.192 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.848 -0.930 7.187 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -2.846 3.973 7.189 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -1.446 0.867 6.197 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -1.445 -4.027 6.199 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 2.912 0.870 6.187 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 2.909 -4.023 6.197 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.666 -1.585 6.198 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -0.666 3.314 6.197 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.692 -1.590 6.194 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 3.689 3.312 6.196 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 1.499 -2.280 5.008 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 1.500 2.619 5.009 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -2.855 -2.279 5.013 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -2.856 2.617 5.011 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 0.710 0.174 5.006 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 0.712 -4.719 5.014 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -3.643 0.174 5.011 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -3.644 -4.719 5.015 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -0.723 -1.559 3.760 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -0.721 3.337 3.760 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 3.634 -1.558 3.758 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 3.635 3.338 3.759 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -1.448 0.880 3.764 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -1.449 -4.016 3.763 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 2.907 0.879 3.760 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 2.907 -4.016 3.762 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 204 NON A 1 END HEADER UNKNOWN TITLE Decaline configuration Dec-S2 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.516 3.390 11.242 1.00 0.00 H HETATM 2 H00 NON A 1 1.483 2.042 10.116 1.00 0.00 H HETATM 3 H00 NON A 1 3.053 2.176 12.749 1.00 0.00 H HETATM 4 H00 NON A 1 3.721 2.280 11.126 1.00 0.00 H HETATM 5 H00 NON A 1 -0.994 3.257 11.487 1.00 0.00 H HETATM 6 H00 NON A 1 -0.969 1.949 10.308 1.00 0.00 H HETATM 7 H00 NON A 1 3.491 -0.095 12.605 1.00 0.00 H HETATM 8 H00 NON A 1 3.757 -0.005 10.868 1.00 0.00 H HETATM 9 H00 NON A 1 -0.672 -1.654 11.620 1.00 0.00 H HETATM 10 H00 NON A 1 -0.708 -0.406 10.394 1.00 0.00 H HETATM 11 H00 NON A 1 0.478 2.077 12.988 1.00 0.00 H HETATM 12 H00 NON A 1 0.556 -0.136 13.153 1.00 0.00 H HETATM 13 H00 NON A 1 1.542 -0.353 10.285 1.00 0.00 H HETATM 14 H00 NON A 1 1.833 -1.515 11.554 1.00 0.00 H HETATM 15 H00 NON A 1 -3.047 1.864 11.633 1.00 0.00 H HETATM 16 H00 NON A 1 -2.150 1.835 13.142 1.00 0.00 H HETATM 17 H00 NON A 1 -2.861 -0.418 11.361 1.00 0.00 H HETATM 18 H00 NON A 1 -2.269 -0.461 13.017 1.00 0.00 H HETATM 19 C00 NON A 1 2.069 0.599 8.065 1.00 0.00 C HETATM 20 C00 NON A 1 2.065 -4.298 8.101 1.00 0.00 C HETATM 21 C00 NON A 1 -2.287 0.594 8.090 1.00 0.00 C HETATM 22 C00 NON A 1 -2.289 -4.297 8.101 1.00 0.00 C HETATM 23 C00 NON A 1 0.226 -1.864 8.087 1.00 0.00 C HETATM 24 C00 NON A 1 0.214 3.040 8.063 1.00 0.00 C HETATM 25 C00 NON A 1 -4.136 -1.861 8.112 1.00 0.00 C HETATM 26 C00 NON A 1 -4.137 3.035 8.114 1.00 0.00 C HETATM 27 C00 NON A 1 -0.271 1.866 4.951 1.00 0.00 C HETATM 28 C00 NON A 1 -0.272 -3.028 4.943 1.00 0.00 C HETATM 29 C00 NON A 1 4.087 1.868 4.930 1.00 0.00 C HETATM 30 C00 NON A 1 4.087 -3.027 4.939 1.00 0.00 C HETATM 31 C00 NON A 1 -1.876 -0.592 4.985 1.00 0.00 C HETATM 32 C00 NON A 1 -1.879 4.302 4.978 1.00 0.00 C HETATM 33 C00 NON A 1 2.477 -0.594 4.982 1.00 0.00 C HETATM 34 C00 NON A 1 2.476 4.302 4.984 1.00 0.00 C HETATM 35 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 1.576 2.291 11.192 1.00 0.00 C HETATM 68 C00 NON A 1 2.921 1.814 11.717 1.00 0.00 C HETATM 69 C00 NON A 1 0.408 1.683 11.958 1.00 0.00 C HETATM 70 C00 NON A 1 0.496 0.117 12.079 1.00 0.00 C HETATM 71 C00 NON A 1 3.047 0.276 11.668 1.00 0.00 C HETATM 72 C00 NON A 1 1.731 -0.434 11.368 1.00 0.00 C HETATM 73 C00 NON A 1 -2.123 1.504 12.092 1.00 0.00 C HETATM 74 C00 NON A 1 -2.072 -0.041 12.021 1.00 0.00 C HETATM 75 C00 NON A 1 -0.936 2.160 11.408 1.00 0.00 C HETATM 76 C00 NON A 1 -0.742 -0.561 11.504 1.00 0.00 C HETATM 77 Fe00 NON A 1 -0.601 -0.188 8.266 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -0.601 4.718 8.253 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 3.752 -0.181 8.259 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 3.745 4.712 8.260 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.475 2.271 8.283 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -1.473 -2.623 8.256 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.876 2.276 8.254 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 2.879 -2.621 8.254 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 0.752 1.522 7.177 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 0.758 -3.374 7.198 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -3.600 1.527 7.213 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -3.600 -3.369 7.205 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.512 -0.919 7.174 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 1.515 3.982 7.175 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.846 -0.921 7.197 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -2.845 3.976 7.202 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -1.444 0.871 6.209 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -1.446 -4.023 6.200 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 2.920 0.874 6.194 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 2.917 -4.021 6.198 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.662 -1.581 6.203 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -0.669 3.315 6.201 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.696 -1.581 6.200 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 3.697 3.314 6.199 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 1.502 -2.277 5.010 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 1.503 2.619 5.007 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -2.855 -2.274 5.016 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -2.856 2.620 5.019 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 0.713 0.177 5.009 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 0.713 -4.717 5.012 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -3.640 0.181 5.018 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -3.641 -4.715 5.019 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -0.722 -1.557 3.762 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -0.721 3.336 3.762 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 3.635 -1.555 3.762 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 3.636 3.342 3.761 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -1.448 0.882 3.768 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -1.449 -4.013 3.763 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 2.908 0.880 3.764 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 2.909 -4.015 3.765 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 204 NON A 1 END HEADER UNKNOWN TITLE Decaline configuration Dec-S3 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -2.512 -2.086 14.892 1.00 0.00 H HETATM 2 H00 NON A 1 -3.473 -0.606 14.819 1.00 0.00 H HETATM 3 H00 NON A 1 -2.354 -0.791 17.049 1.00 0.00 H HETATM 4 H00 NON A 1 -1.765 0.612 16.162 1.00 0.00 H HETATM 5 H00 NON A 1 -2.232 -2.047 12.230 1.00 0.00 H HETATM 6 H00 NON A 1 -3.354 -0.685 12.305 1.00 0.00 H HETATM 7 H00 NON A 1 -0.338 -2.098 16.397 1.00 0.00 H HETATM 8 H00 NON A 1 0.155 -0.598 17.184 1.00 0.00 H HETATM 9 H00 NON A 1 1.641 -0.722 12.537 1.00 0.00 H HETATM 10 H00 NON A 1 0.662 0.743 12.689 1.00 0.00 H HETATM 11 H00 NON A 1 -1.662 0.589 13.679 1.00 0.00 H HETATM 12 H00 NON A 1 -0.164 -2.063 13.598 1.00 0.00 H HETATM 13 H00 NON A 1 0.653 0.485 15.070 1.00 0.00 H HETATM 14 H00 NON A 1 1.489 -1.067 15.084 1.00 0.00 H HETATM 15 H00 NON A 1 -1.669 0.811 11.256 1.00 0.00 H HETATM 16 H00 NON A 1 -2.003 -0.579 10.224 1.00 0.00 H HETATM 17 H00 NON A 1 0.479 -0.079 10.397 1.00 0.00 H HETATM 18 H00 NON A 1 0.064 -1.704 10.940 1.00 0.00 H HETATM 19 C00 NON A 1 2.064 0.599 8.098 1.00 0.00 C HETATM 20 C00 NON A 1 2.064 -4.291 8.098 1.00 0.00 C HETATM 21 C00 NON A 1 -2.289 0.610 8.039 1.00 0.00 C HETATM 22 C00 NON A 1 -2.299 -4.298 8.092 1.00 0.00 C HETATM 23 C00 NON A 1 0.208 -1.862 8.069 1.00 0.00 C HETATM 24 C00 NON A 1 0.217 3.038 8.102 1.00 0.00 C HETATM 25 C00 NON A 1 -4.135 -1.858 8.105 1.00 0.00 C HETATM 26 C00 NON A 1 -4.143 3.035 8.101 1.00 0.00 C HETATM 27 C00 NON A 1 -0.271 1.870 4.929 1.00 0.00 C HETATM 28 C00 NON A 1 -0.274 -3.026 4.942 1.00 0.00 C HETATM 29 C00 NON A 1 4.083 1.870 4.947 1.00 0.00 C HETATM 30 C00 NON A 1 4.083 -3.026 4.939 1.00 0.00 C HETATM 31 C00 NON A 1 -1.884 -0.593 4.974 1.00 0.00 C HETATM 32 C00 NON A 1 -1.882 4.302 4.973 1.00 0.00 C HETATM 33 C00 NON A 1 2.474 -0.591 4.976 1.00 0.00 C HETATM 34 C00 NON A 1 2.474 4.305 4.976 1.00 0.00 C HETATM 35 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 62 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 63 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 66 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 67 C00 NON A 1 -2.283 -0.949 12.333 1.00 0.00 C HETATM 68 C00 NON A 1 0.602 -0.349 12.535 1.00 0.00 C HETATM 69 C00 NON A 1 -2.438 -0.984 14.884 1.00 0.00 C HETATM 70 C00 NON A 1 -1.768 -0.492 16.168 1.00 0.00 C HETATM 71 C00 NON A 1 -1.658 -0.520 13.659 1.00 0.00 C HETATM 72 C00 NON A 1 -0.177 -0.961 13.713 1.00 0.00 C HETATM 73 C00 NON A 1 -0.327 -1.000 16.279 1.00 0.00 C HETATM 74 C00 NON A 1 0.487 -0.608 15.046 1.00 0.00 C HETATM 75 C00 NON A 1 -1.545 -0.284 11.184 1.00 0.00 C HETATM 76 C00 NON A 1 -0.059 -0.638 11.191 1.00 0.00 C HETATM 77 Fe00 NON A 1 -0.612 -0.180 8.266 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -0.614 4.714 8.256 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 3.745 -0.181 8.254 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 3.745 4.717 8.255 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -1.485 2.283 8.241 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -1.487 -2.624 8.237 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 2.875 2.276 8.258 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 2.876 -2.614 8.255 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 0.751 1.526 7.203 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 0.753 -3.374 7.195 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -3.614 1.532 7.180 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -3.607 -3.367 7.195 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 1.505 -0.913 7.183 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 1.505 3.982 7.190 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -2.855 -0.917 7.170 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -2.854 3.980 7.185 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -1.442 0.875 6.189 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -1.448 -4.025 6.194 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 2.906 0.874 6.196 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 2.910 -4.019 6.196 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -0.667 -1.577 6.196 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -0.663 3.319 6.193 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 3.687 -1.578 6.196 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 3.685 3.320 6.196 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 1.499 -2.274 5.011 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 1.499 2.622 5.014 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -2.858 -2.276 5.010 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -2.857 2.622 5.008 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 0.712 0.182 5.014 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 0.712 -4.714 5.013 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -3.648 0.179 5.006 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -3.646 -4.715 5.013 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -0.721 -1.557 3.759 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -0.720 3.341 3.757 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 3.634 -1.555 3.760 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 3.634 3.339 3.759 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -1.450 0.881 3.760 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -1.449 -4.013 3.762 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 2.907 0.884 3.763 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 2.907 -4.013 3.762 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 204 NON A 1 END HEADER UNKNOWN TITLE Decaline configuration Dec-S4 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -2.629 1.468 12.647 1.00 0.00 H HETATM 2 H00 NON A 1 -3.423 1.356 11.074 1.00 0.00 H HETATM 3 H00 NON A 1 -2.439 3.643 11.504 1.00 0.00 H HETATM 4 H00 NON A 1 -1.885 2.908 10.043 1.00 0.00 H HETATM 5 H00 NON A 1 -2.360 -1.036 12.742 1.00 0.00 H HETATM 6 H00 NON A 1 -3.212 -1.120 11.195 1.00 0.00 H HETATM 7 H00 NON A 1 -0.340 3.178 12.669 1.00 0.00 H HETATM 8 H00 NON A 1 0.061 3.859 11.099 1.00 0.00 H HETATM 9 H00 NON A 1 1.738 -0.705 11.629 1.00 0.00 H HETATM 10 H00 NON A 1 0.822 -0.671 10.142 1.00 0.00 H HETATM 11 H00 NON A 1 -1.488 0.243 10.106 1.00 0.00 H HETATM 12 H00 NON A 1 -0.145 0.398 12.833 1.00 0.00 H HETATM 13 H00 NON A 1 0.629 1.687 10.175 1.00 0.00 H HETATM 14 H00 NON A 1 1.495 1.861 11.692 1.00 0.00 H HETATM 15 H00 NON A 1 -1.519 -2.421 10.158 1.00 0.00 H HETATM 16 H00 NON A 1 -1.788 -3.179 11.707 1.00 0.00 H HETATM 17 H00 NON A 1 0.662 -2.910 10.999 1.00 0.00 H HETATM 18 H00 NON A 1 0.273 -2.366 12.626 1.00 0.00 H HETATM 19 H00 NON A 1 -2.992 0.698 16.924 1.00 0.00 H HETATM 20 H00 NON A 1 -3.677 0.192 15.380 1.00 0.00 H HETATM 21 H00 NON A 1 -3.907 2.671 15.782 1.00 0.00 H HETATM 22 H00 NON A 1 -3.013 2.310 14.314 1.00 0.00 H HETATM 23 H00 NON A 1 -1.553 -1.358 17.030 1.00 0.00 H HETATM 24 H00 NON A 1 -2.229 -1.915 15.500 1.00 0.00 H HETATM 25 H00 NON A 1 -1.830 3.173 17.008 1.00 0.00 H HETATM 26 H00 NON A 1 -1.822 4.085 15.498 1.00 0.00 H HETATM 27 H00 NON A 1 1.840 0.922 16.048 1.00 0.00 H HETATM 28 H00 NON A 1 1.146 0.379 14.521 1.00 0.00 H HETATM 29 H00 NON A 1 -1.431 0.130 14.363 1.00 0.00 H HETATM 30 H00 NON A 1 -0.398 0.959 17.103 1.00 0.00 H HETATM 31 H00 NON A 1 -0.324 2.440 14.438 1.00 0.00 H HETATM 32 H00 NON A 1 0.403 3.011 15.934 1.00 0.00 H HETATM 33 H00 NON A 1 0.004 -2.029 14.477 1.00 0.00 H HETATM 34 H00 NON A 1 -0.006 -2.982 15.954 1.00 0.00 H HETATM 35 H00 NON A 1 2.066 -1.565 15.732 1.00 0.00 H HETATM 36 H00 NON A 1 1.146 -1.154 17.183 1.00 0.00 H HETATM 37 C00 NON A 1 2.072 0.602 8.083 1.00 0.00 C HETATM 38 C00 NON A 1 2.069 -4.290 8.104 1.00 0.00 C HETATM 39 C00 NON A 1 -2.281 0.614 7.987 1.00 0.00 C HETATM 40 C00 NON A 1 -2.285 -4.294 8.072 1.00 0.00 C HETATM 41 C00 NON A 1 0.207 -1.848 8.020 1.00 0.00 C HETATM 42 C00 NON A 1 0.221 3.045 8.042 1.00 0.00 C HETATM 43 C00 NON A 1 -4.122 -1.854 8.109 1.00 0.00 C HETATM 44 C00 NON A 1 -4.131 3.038 8.097 1.00 0.00 C HETATM 45 C00 NON A 1 -0.262 1.868 4.896 1.00 0.00 C HETATM 46 C00 NON A 1 -0.267 -3.029 4.912 1.00 0.00 C HETATM 47 C00 NON A 1 4.087 1.871 4.932 1.00 0.00 C HETATM 48 C00 NON A 1 4.086 -3.025 4.922 1.00 0.00 C HETATM 49 C00 NON A 1 -1.882 -0.595 4.963 1.00 0.00 C HETATM 50 C00 NON A 1 -1.880 4.305 4.970 1.00 0.00 C HETATM 51 C00 NON A 1 2.478 -0.592 4.978 1.00 0.00 C HETATM 52 C00 NON A 1 2.477 4.306 4.977 1.00 0.00 C HETATM 53 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 54 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 55 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 56 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 57 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 58 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 59 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 60 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 61 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 62 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 63 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 64 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 65 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 66 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 67 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 68 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 69 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 70 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 71 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 72 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 73 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 74 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 75 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 76 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 77 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 78 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 79 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 80 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 81 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 82 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 83 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 84 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 85 C00 NON A 1 -2.208 -1.044 11.647 1.00 0.00 C HETATM 86 C00 NON A 1 0.708 -0.769 11.238 1.00 0.00 C HETATM 87 C00 NON A 1 -2.440 1.471 11.562 1.00 0.00 C HETATM 88 C00 NON A 1 -1.824 2.800 11.159 1.00 0.00 C HETATM 89 C00 NON A 1 -1.561 0.270 11.225 1.00 0.00 C HETATM 90 C00 NON A 1 -0.120 0.418 11.730 1.00 0.00 C HETATM 91 C00 NON A 1 -0.369 2.970 11.588 1.00 0.00 C HETATM 92 C00 NON A 1 0.484 1.744 11.267 1.00 0.00 C HETATM 93 C00 NON A 1 -1.378 -2.262 11.258 1.00 0.00 C HETATM 94 C00 NON A 1 0.113 -2.137 11.562 1.00 0.00 C HETATM 95 C00 NON A 1 -1.408 -1.324 15.937 1.00 0.00 C HETATM 96 C00 NON A 1 1.015 0.329 15.617 1.00 0.00 C HETATM 97 C00 NON A 1 -2.853 0.775 15.831 1.00 0.00 C HETATM 98 C00 NON A 1 -2.962 2.244 15.413 1.00 0.00 C HETATM 99 C00 NON A 1 -1.512 0.131 15.465 1.00 0.00 C HETATM 100 C00 NON A 1 -0.326 0.968 15.996 1.00 0.00 C HETATM 101 C00 NON A 1 -1.769 3.066 15.912 1.00 0.00 C HETATM 102 C00 NON A 1 -0.437 2.422 15.535 1.00 0.00 C HETATM 103 C00 NON A 1 -0.065 -1.950 15.575 1.00 0.00 C HETATM 104 C00 NON A 1 1.119 -1.126 16.081 1.00 0.00 C HETATM 105 Fe00 NON A 1 -0.602 -0.166 8.219 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.595 4.722 8.223 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.754 -0.178 8.246 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.751 4.717 8.251 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.484 2.289 8.214 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -1.484 -2.614 8.241 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.889 2.277 8.248 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 2.891 -2.615 8.246 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.765 1.528 7.173 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.766 -3.370 7.186 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.612 1.540 7.164 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.600 -3.362 7.195 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 1.522 -0.907 7.161 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 1.526 3.989 7.174 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -2.849 -0.920 7.156 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -2.849 3.987 7.169 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.437 0.879 6.164 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.443 -4.017 6.184 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.918 0.876 6.187 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.922 -4.016 6.190 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -0.662 -1.585 6.177 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -0.655 3.316 6.174 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 3.696 -1.580 6.189 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 3.693 3.322 6.187 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 1.505 -2.276 5.002 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.508 2.622 5.002 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -2.856 -2.275 5.004 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.854 2.625 5.001 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 0.716 0.179 5.004 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 0.716 -4.714 5.009 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -3.646 0.180 4.998 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -3.643 -4.712 5.007 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -0.721 -1.554 3.749 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.721 3.346 3.747 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 3.634 -1.552 3.754 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.635 3.343 3.754 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -1.452 0.880 3.747 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -1.450 -4.014 3.754 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 2.908 0.883 3.758 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 2.907 -4.014 3.757 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 213 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 214 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 215 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 216 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 217 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 218 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 219 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 220 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 221 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 222 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 223 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 224 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 225 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 226 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 227 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 228 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 229 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 230 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 231 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 232 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 232 NON A 1 END HEADER UNKNOWN TITLE Decaline configuration Dec-S5 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -2.627 1.490 12.645 1.00 0.00 H HETATM 2 H00 NON A 1 -3.419 1.396 11.074 1.00 0.00 H HETATM 3 H00 NON A 1 -2.401 3.666 11.517 1.00 0.00 H HETATM 4 H00 NON A 1 -1.859 2.933 10.050 1.00 0.00 H HETATM 5 H00 NON A 1 -2.437 -0.990 12.705 1.00 0.00 H HETATM 6 H00 NON A 1 -3.207 -1.116 11.128 1.00 0.00 H HETATM 7 H00 NON A 1 -0.309 3.157 12.680 1.00 0.00 H HETATM 8 H00 NON A 1 0.097 3.862 11.116 1.00 0.00 H HETATM 9 H00 NON A 1 1.730 -0.699 11.657 1.00 0.00 H HETATM 10 H00 NON A 1 0.771 -0.778 10.195 1.00 0.00 H HETATM 11 H00 NON A 1 -1.489 0.272 10.098 1.00 0.00 H HETATM 12 H00 NON A 1 -0.162 0.449 12.829 1.00 0.00 H HETATM 13 H00 NON A 1 0.629 1.689 10.158 1.00 0.00 H HETATM 14 H00 NON A 1 1.512 1.837 11.670 1.00 0.00 H HETATM 15 H00 NON A 1 -1.427 -2.483 10.246 1.00 0.00 H HETATM 16 H00 NON A 1 -1.829 -3.152 11.809 1.00 0.00 H HETATM 17 H00 NON A 1 0.660 -2.945 11.296 1.00 0.00 H HETATM 18 H00 NON A 1 0.183 -2.222 12.835 1.00 0.00 H HETATM 19 H00 NON A 1 -2.099 -1.155 16.867 1.00 0.00 H HETATM 20 H00 NON A 1 -1.917 -2.053 15.359 1.00 0.00 H HETATM 21 H00 NON A 1 -4.198 -1.065 15.557 1.00 0.00 H HETATM 22 H00 NON A 1 -3.358 -0.415 14.166 1.00 0.00 H HETATM 23 H00 NON A 1 0.500 -0.953 16.896 1.00 0.00 H HETATM 24 H00 NON A 1 0.590 -1.795 15.349 1.00 0.00 H HETATM 25 H00 NON A 1 -3.707 0.979 16.863 1.00 0.00 H HETATM 26 H00 NON A 1 -4.426 1.449 15.330 1.00 0.00 H HETATM 27 H00 NON A 1 0.089 3.129 15.976 1.00 0.00 H HETATM 28 H00 NON A 1 0.193 2.243 14.460 1.00 0.00 H HETATM 29 H00 NON A 1 -0.848 -0.092 14.305 1.00 0.00 H HETATM 30 H00 NON A 1 -1.025 1.184 17.055 1.00 0.00 H HETATM 31 H00 NON A 1 -2.240 2.042 14.389 1.00 0.00 H HETATM 32 H00 NON A 1 -2.437 2.874 15.922 1.00 0.00 H HETATM 33 H00 NON A 1 1.763 0.130 14.309 1.00 0.00 H HETATM 34 H00 NON A 1 2.613 -0.364 15.767 1.00 0.00 H HETATM 35 H00 NON A 1 2.350 2.153 15.610 1.00 0.00 H HETATM 36 H00 NON A 1 1.618 1.482 17.062 1.00 0.00 H HETATM 37 C00 NON A 1 2.066 0.604 8.087 1.00 0.00 C HETATM 38 C00 NON A 1 2.066 -4.290 8.105 1.00 0.00 C HETATM 39 C00 NON A 1 -2.286 0.615 7.990 1.00 0.00 C HETATM 40 C00 NON A 1 -2.291 -4.293 8.078 1.00 0.00 C HETATM 41 C00 NON A 1 0.199 -1.849 8.043 1.00 0.00 C HETATM 42 C00 NON A 1 0.211 3.045 8.047 1.00 0.00 C HETATM 43 C00 NON A 1 -4.132 -1.853 8.113 1.00 0.00 C HETATM 44 C00 NON A 1 -4.140 3.038 8.100 1.00 0.00 C HETATM 45 C00 NON A 1 -0.266 1.869 4.906 1.00 0.00 C HETATM 46 C00 NON A 1 -0.272 -3.027 4.931 1.00 0.00 C HETATM 47 C00 NON A 1 4.084 1.872 4.943 1.00 0.00 C HETATM 48 C00 NON A 1 4.082 -3.023 4.935 1.00 0.00 C HETATM 49 C00 NON A 1 -1.884 -0.593 4.967 1.00 0.00 C HETATM 50 C00 NON A 1 -1.882 4.307 4.972 1.00 0.00 C HETATM 51 C00 NON A 1 2.476 -0.591 4.977 1.00 0.00 C HETATM 52 C00 NON A 1 2.475 4.308 4.977 1.00 0.00 C HETATM 53 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 54 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 55 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 56 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 57 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 58 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 59 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 60 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 61 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 62 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 63 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 64 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 65 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 66 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 67 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 68 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 69 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 70 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 71 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 72 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 73 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 74 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 75 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 76 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 77 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 78 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 79 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 80 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 81 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 82 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 83 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 84 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 85 C00 NON A 1 -2.227 -1.026 11.625 1.00 0.00 C HETATM 86 C00 NON A 1 0.690 -0.787 11.299 1.00 0.00 C HETATM 87 C00 NON A 1 -2.434 1.495 11.561 1.00 0.00 C HETATM 88 C00 NON A 1 -1.796 2.817 11.167 1.00 0.00 C HETATM 89 C00 NON A 1 -1.565 0.285 11.219 1.00 0.00 C HETATM 90 C00 NON A 1 -0.125 0.428 11.728 1.00 0.00 C HETATM 91 C00 NON A 1 -0.338 2.970 11.594 1.00 0.00 C HETATM 92 C00 NON A 1 0.496 1.739 11.252 1.00 0.00 C HETATM 93 C00 NON A 1 -1.381 -2.262 11.346 1.00 0.00 C HETATM 94 C00 NON A 1 0.088 -2.116 11.741 1.00 0.00 C HETATM 95 C00 NON A 1 0.492 -0.794 15.803 1.00 0.00 C HETATM 96 C00 NON A 1 0.200 2.115 15.556 1.00 0.00 C HETATM 97 C00 NON A 1 -2.049 -1.038 15.771 1.00 0.00 C HETATM 98 C00 NON A 1 -3.352 -0.430 15.266 1.00 0.00 C HETATM 99 C00 NON A 1 -0.844 -0.177 15.404 1.00 0.00 C HETATM 100 C00 NON A 1 -0.997 1.252 15.950 1.00 0.00 C HETATM 101 C00 NON A 1 -3.532 1.000 15.775 1.00 0.00 C HETATM 102 C00 NON A 1 -2.310 1.874 15.476 1.00 0.00 C HETATM 103 C00 NON A 1 1.684 0.089 15.409 1.00 0.00 C HETATM 104 C00 NON A 1 1.535 1.509 15.962 1.00 0.00 C HETATM 105 Fe00 NON A 1 -0.609 -0.165 8.232 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.601 4.724 8.231 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.748 -0.175 8.254 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.746 4.719 8.257 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.494 2.292 8.220 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -1.492 -2.614 8.261 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.880 2.279 8.254 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 2.882 -2.613 8.255 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.757 1.529 7.176 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.758 -3.367 7.194 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.619 1.540 7.166 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.607 -3.361 7.200 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 1.512 -0.908 7.174 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 1.518 3.989 7.179 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -2.856 -0.921 7.165 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -2.856 3.988 7.173 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.443 0.878 6.169 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.450 -4.016 6.192 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.909 0.876 6.191 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.915 -4.015 6.194 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -0.667 -1.583 6.190 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -0.661 3.319 6.180 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 3.689 -1.577 6.195 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 3.687 3.324 6.191 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 1.501 -2.273 5.007 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 1.504 2.624 5.004 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -2.859 -2.274 5.007 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -2.857 2.626 5.003 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 0.712 0.179 5.007 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 0.711 -4.713 5.011 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -3.650 0.180 5.000 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -3.647 -4.711 5.009 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -0.722 -1.556 3.755 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -0.722 3.345 3.750 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 3.633 -1.554 3.757 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 3.635 3.341 3.757 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -1.452 0.881 3.750 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -1.450 -4.012 3.758 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 2.908 0.884 3.760 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 2.907 -4.013 3.760 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 213 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 214 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 215 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 216 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 217 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 218 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 219 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 220 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 221 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 222 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 223 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 224 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 225 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 226 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 227 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 228 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 229 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 230 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 231 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 232 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 232 NON A 1 END HEADER UNKNOWN TITLE Benzene on cementite Ben-S-1 configuration AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.884 3.857 10.810 1.00 0.00 H HETATM 2 H00 NON A 1 1.526 3.231 10.983 1.00 0.00 H HETATM 3 H00 NON A 1 -2.626 2.081 10.651 1.00 0.00 H HETATM 4 H00 NON A 1 2.186 0.841 10.988 1.00 0.00 H HETATM 5 H00 NON A 1 -1.954 -0.317 10.584 1.00 0.00 H HETATM 6 H00 NON A 1 0.471 -0.945 10.764 1.00 0.00 H HETATM 7 C00 NON A 1 2.064 0.599 8.053 1.00 0.00 C HETATM 8 C00 NON A 1 2.053 -4.302 8.105 1.00 0.00 C HETATM 9 C00 NON A 1 -2.254 0.595 7.968 1.00 0.00 C HETATM 10 C00 NON A 1 -2.302 -4.306 8.099 1.00 0.00 C HETATM 11 C00 NON A 1 0.157 -1.828 8.083 1.00 0.00 C HETATM 12 C00 NON A 1 0.162 3.038 7.961 1.00 0.00 C HETATM 13 C00 NON A 1 -4.132 -1.859 8.111 1.00 0.00 C HETATM 14 C00 NON A 1 -4.141 3.028 8.119 1.00 0.00 C HETATM 15 C00 NON A 1 -0.270 1.865 4.946 1.00 0.00 C HETATM 16 C00 NON A 1 -0.280 -3.022 4.954 1.00 0.00 C HETATM 17 C00 NON A 1 4.082 1.870 4.930 1.00 0.00 C HETATM 18 C00 NON A 1 4.085 -3.027 4.928 1.00 0.00 C HETATM 19 C00 NON A 1 -1.882 -0.592 4.983 1.00 0.00 C HETATM 20 C00 NON A 1 -1.887 4.304 4.962 1.00 0.00 C HETATM 21 C00 NON A 1 2.473 -0.593 4.962 1.00 0.00 C HETATM 22 C00 NON A 1 2.469 4.307 4.977 1.00 0.00 C HETATM 23 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 24 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 25 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 33 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 40 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 41 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 48 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 49 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 52 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 53 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 -0.584 2.820 10.659 1.00 0.00 C HETATM 56 C00 NON A 1 0.778 2.451 10.835 1.00 0.00 C HETATM 57 C00 NON A 1 -1.575 1.830 10.502 1.00 0.00 C HETATM 58 C00 NON A 1 -1.177 0.441 10.478 1.00 0.00 C HETATM 59 C00 NON A 1 1.148 1.123 10.823 1.00 0.00 C HETATM 60 C00 NON A 1 0.183 0.094 10.627 1.00 0.00 C HETATM 61 Fe00 NON A 1 -0.603 -0.155 8.439 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 -0.603 4.728 8.256 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 3.743 -0.186 8.235 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 3.737 4.708 8.244 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -1.477 2.269 8.416 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 -1.512 -2.621 8.256 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 2.872 2.267 8.250 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 2.878 -2.622 8.241 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 0.741 1.513 7.141 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 0.740 -3.359 7.216 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -3.607 1.537 7.203 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -3.613 -3.372 7.201 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 1.489 -0.919 7.191 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 1.511 3.981 7.173 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -2.851 -0.932 7.161 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -2.851 3.968 7.192 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.440 0.869 6.202 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -1.462 -4.024 6.193 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.910 0.870 6.182 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 2.911 -4.015 6.188 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -0.673 -1.576 6.203 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -0.689 3.313 6.192 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 3.678 -1.582 6.186 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 3.684 3.318 6.193 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.494 -2.274 5.010 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 1.498 2.622 5.000 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.859 -2.275 5.009 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -2.860 2.621 5.014 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 0.710 0.175 5.004 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 0.701 -4.715 5.012 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -3.646 0.181 5.007 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -3.648 -4.717 5.017 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.726 -1.557 3.763 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -0.722 3.336 3.760 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.634 -1.557 3.754 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 3.633 3.343 3.757 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -1.448 0.882 3.767 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -1.449 -4.010 3.759 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 2.906 0.884 3.756 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 2.904 -4.014 3.759 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 188 NON A 1 END HEADER UNKNOWN TITLE Benzene on cementite minimum flat AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.627 5.465 10.791 1.00 0.00 H HETATM 2 H00 NON A 1 1.666 4.519 11.002 1.00 0.00 H HETATM 3 H00 NON A 1 -2.563 3.945 10.342 1.00 0.00 H HETATM 4 H00 NON A 1 1.993 2.050 11.022 1.00 0.00 H HETATM 5 H00 NON A 1 -2.268 1.496 10.676 1.00 0.00 H HETATM 6 H00 NON A 1 0.044 0.530 10.829 1.00 0.00 H HETATM 7 C00 NON A 1 2.057 0.603 8.078 1.00 0.00 C HETATM 8 C00 NON A 1 2.061 -4.306 8.092 1.00 0.00 C HETATM 9 C00 NON A 1 -2.271 0.597 8.052 1.00 0.00 C HETATM 10 C00 NON A 1 -2.269 -4.294 8.043 1.00 0.00 C HETATM 11 C00 NON A 1 0.223 -1.866 8.099 1.00 0.00 C HETATM 12 C00 NON A 1 0.156 3.023 7.930 1.00 0.00 C HETATM 13 C00 NON A 1 -4.139 -1.864 8.107 1.00 0.00 C HETATM 14 C00 NON A 1 -4.142 3.035 8.110 1.00 0.00 C HETATM 15 C00 NON A 1 -0.274 1.860 4.961 1.00 0.00 C HETATM 16 C00 NON A 1 -0.273 -3.033 4.935 1.00 0.00 C HETATM 17 C00 NON A 1 4.082 1.861 4.910 1.00 0.00 C HETATM 18 C00 NON A 1 4.089 -3.030 4.919 1.00 0.00 C HETATM 19 C00 NON A 1 -1.876 -0.596 4.986 1.00 0.00 C HETATM 20 C00 NON A 1 -1.890 4.297 4.974 1.00 0.00 C HETATM 21 C00 NON A 1 2.475 -0.598 4.974 1.00 0.00 C HETATM 22 C00 NON A 1 2.471 4.298 4.970 1.00 0.00 C HETATM 23 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 24 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 25 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 33 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 40 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 41 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 48 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 49 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 52 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 53 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 -0.442 4.419 10.548 1.00 0.00 C HETATM 56 C00 NON A 1 0.820 3.856 10.819 1.00 0.00 C HETATM 57 C00 NON A 1 -1.557 3.533 10.316 1.00 0.00 C HETATM 58 C00 NON A 1 -1.393 2.121 10.498 1.00 0.00 C HETATM 59 C00 NON A 1 1.002 2.469 10.846 1.00 0.00 C HETATM 60 C00 NON A 1 -0.093 1.608 10.705 1.00 0.00 C HETATM 61 Fe00 NON A 1 -0.580 -0.180 8.250 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 -0.624 4.671 8.389 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 3.738 -0.186 8.239 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 3.737 4.706 8.237 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -1.482 2.260 8.393 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 -1.484 -2.613 8.256 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 2.868 2.275 8.248 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 2.875 -2.628 8.240 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 0.760 1.509 7.122 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 0.742 -3.385 7.206 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -3.596 1.536 7.218 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -3.606 -3.371 7.197 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 1.510 -0.921 7.180 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 1.499 3.984 7.156 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -2.849 -0.923 7.187 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -2.862 3.974 7.152 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.450 0.863 6.207 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -1.437 -4.038 6.203 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.925 0.864 6.184 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 2.915 -4.028 6.187 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -0.660 -1.593 6.193 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -0.701 3.301 6.197 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 3.689 -1.593 6.188 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 3.680 3.299 6.186 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.500 -2.285 5.008 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 1.499 2.613 4.991 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.850 -2.283 5.017 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -2.866 2.612 5.011 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 0.710 0.165 4.999 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 0.705 -4.725 5.009 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -3.645 0.173 5.011 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -3.647 -4.719 5.007 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.724 -1.559 3.756 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -0.725 3.331 3.764 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.633 -1.557 3.753 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 3.634 3.342 3.751 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -1.444 0.880 3.769 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -1.452 -4.018 3.764 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 2.905 0.875 3.756 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 2.904 -4.015 3.757 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 188 NON A 1 END HEADER UNKNOWN TITLE Benzene on cementite dissociated flat AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.111 5.985 11.208 1.00 0.00 H HETATM 2 H00 NON A 1 1.985 4.753 11.783 1.00 0.00 H HETATM 3 H00 NON A 1 -2.092 4.726 10.358 1.00 0.00 H HETATM 4 H00 NON A 1 1.983 2.254 11.723 1.00 0.00 H HETATM 5 H00 NON A 1 0.124 1.046 10.654 1.00 0.00 H HETATM 6 H00 NON A 1 -3.005 0.369 9.657 1.00 0.00 H HETATM 7 C00 NON A 1 2.076 0.609 8.077 1.00 0.00 C HETATM 8 C00 NON A 1 2.053 -4.294 8.100 1.00 0.00 C HETATM 9 C00 NON A 1 -2.624 0.495 8.620 1.00 0.00 C HETATM 10 C00 NON A 1 -2.282 -4.298 8.012 1.00 0.00 C HETATM 11 C00 NON A 1 0.140 -1.801 8.083 1.00 0.00 C HETATM 12 C00 NON A 1 0.121 3.013 7.940 1.00 0.00 C HETATM 13 C00 NON A 1 -4.141 -1.860 8.089 1.00 0.00 C HETATM 14 C00 NON A 1 -4.152 3.029 8.097 1.00 0.00 C HETATM 15 C00 NON A 1 -0.274 1.860 4.961 1.00 0.00 C HETATM 16 C00 NON A 1 -0.273 -3.033 4.935 1.00 0.00 C HETATM 17 C00 NON A 1 4.082 1.861 4.910 1.00 0.00 C HETATM 18 C00 NON A 1 4.089 -3.030 4.919 1.00 0.00 C HETATM 19 C00 NON A 1 -1.876 -0.596 4.986 1.00 0.00 C HETATM 20 C00 NON A 1 -1.890 4.297 4.974 1.00 0.00 C HETATM 21 C00 NON A 1 2.475 -0.598 4.974 1.00 0.00 C HETATM 22 C00 NON A 1 2.471 4.298 4.970 1.00 0.00 C HETATM 23 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 24 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 25 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 33 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 40 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 41 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 48 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 49 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 52 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 53 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 -0.042 4.908 11.055 1.00 0.00 C HETATM 56 C00 NON A 1 1.110 4.216 11.421 1.00 0.00 C HETATM 57 C00 NON A 1 -1.133 4.216 10.478 1.00 0.00 C HETATM 58 C00 NON A 1 -1.024 2.823 10.182 1.00 0.00 C HETATM 59 C00 NON A 1 1.119 2.814 11.361 1.00 0.00 C HETATM 60 C00 NON A 1 0.065 2.131 10.767 1.00 0.00 C HETATM 61 Fe00 NON A 1 -0.752 -0.147 8.217 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 -0.642 4.675 8.369 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 3.765 -0.165 8.266 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 3.735 4.704 8.248 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -1.542 2.198 8.372 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 -1.531 -2.599 8.236 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 2.856 2.287 8.241 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 2.879 -2.621 8.247 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 0.736 1.498 7.148 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 0.730 -3.359 7.226 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -3.556 1.511 7.242 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -3.616 -3.367 7.185 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 1.486 -0.911 7.203 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 1.479 3.992 7.182 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -2.861 -0.860 7.183 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -2.863 3.955 7.149 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.450 0.863 6.207 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -1.437 -4.038 6.203 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.925 0.864 6.184 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 2.915 -4.028 6.187 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -0.660 -1.593 6.193 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -0.701 3.301 6.197 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 3.689 -1.593 6.188 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 3.680 3.299 6.186 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.500 -2.285 5.008 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 1.499 2.613 4.991 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.850 -2.283 5.017 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -2.866 2.612 5.011 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 0.710 0.165 4.999 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 0.705 -4.725 5.009 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -3.645 0.173 5.011 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -3.647 -4.719 5.007 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.724 -1.559 3.756 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -0.725 3.331 3.764 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.633 -1.557 3.753 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 3.634 3.342 3.751 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -1.444 0.880 3.769 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -1.452 -4.018 3.764 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 2.905 0.875 3.756 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 2.904 -4.015 3.757 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 188 NON A 1 END HEADER UNKNOWN TITLE Benzene on cementite configuration Ben-S-2 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.369 -0.256 10.431 1.00 0.00 H HETATM 2 H00 NON A 1 -1.016 2.222 10.444 1.00 0.00 H HETATM 3 H00 NON A 1 -1.650 -1.484 12.564 1.00 0.00 H HETATM 4 H00 NON A 1 -1.077 3.470 12.584 1.00 0.00 H HETATM 5 H00 NON A 1 -1.669 -0.226 14.717 1.00 0.00 H HETATM 6 H00 NON A 1 -1.407 2.234 14.725 1.00 0.00 H HETATM 7 C00 NON A 1 2.066 0.600 8.096 1.00 0.00 C HETATM 8 C00 NON A 1 2.070 -4.295 8.094 1.00 0.00 C HETATM 9 C00 NON A 1 -2.283 0.604 8.054 1.00 0.00 C HETATM 10 C00 NON A 1 -2.290 -4.294 8.092 1.00 0.00 C HETATM 11 C00 NON A 1 0.225 -1.863 8.095 1.00 0.00 C HETATM 12 C00 NON A 1 0.218 3.039 8.087 1.00 0.00 C HETATM 13 C00 NON A 1 -4.132 -1.857 8.100 1.00 0.00 C HETATM 14 C00 NON A 1 -4.132 3.034 8.098 1.00 0.00 C HETATM 15 C00 NON A 1 -0.267 1.869 4.918 1.00 0.00 C HETATM 16 C00 NON A 1 -0.268 -3.027 4.928 1.00 0.00 C HETATM 17 C00 NON A 1 4.087 1.869 4.940 1.00 0.00 C HETATM 18 C00 NON A 1 4.086 -3.026 4.936 1.00 0.00 C HETATM 19 C00 NON A 1 -1.880 -0.595 4.976 1.00 0.00 C HETATM 20 C00 NON A 1 -1.880 4.304 4.974 1.00 0.00 C HETATM 21 C00 NON A 1 2.478 -0.592 4.977 1.00 0.00 C HETATM 22 C00 NON A 1 2.476 4.304 4.979 1.00 0.00 C HETATM 23 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 24 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 25 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 33 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 40 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 41 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 48 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 49 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 52 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 53 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 -1.353 0.295 11.380 1.00 0.00 C HETATM 56 C00 NON A 1 -1.185 1.679 11.385 1.00 0.00 C HETATM 57 C00 NON A 1 -1.525 -0.401 12.572 1.00 0.00 C HETATM 58 C00 NON A 1 -1.537 0.305 13.775 1.00 0.00 C HETATM 59 C00 NON A 1 -1.202 2.387 12.583 1.00 0.00 C HETATM 60 C00 NON A 1 -1.381 1.693 13.779 1.00 0.00 C HETATM 61 Fe00 NON A 1 -0.603 -0.185 8.240 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 -0.607 4.717 8.246 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 3.752 -0.178 8.252 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 3.752 4.714 8.253 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -1.484 2.284 8.243 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 -1.475 -2.620 8.248 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 2.882 2.275 8.256 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 2.883 -2.618 8.254 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 0.758 1.527 7.196 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 0.760 -3.370 7.196 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -3.603 1.529 7.183 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -3.599 -3.367 7.195 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 1.513 -0.916 7.186 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 1.513 3.981 7.183 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -2.846 -0.919 7.175 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -2.847 3.982 7.182 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.436 0.875 6.184 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -1.443 -4.019 6.191 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.912 0.874 6.195 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 2.917 -4.019 6.195 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -0.659 -1.583 6.192 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -0.660 3.317 6.189 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 3.693 -1.578 6.195 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 3.692 3.318 6.194 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.503 -2.274 5.010 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 1.503 2.621 5.010 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.855 -2.276 5.008 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -2.854 2.622 5.007 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 0.716 0.181 5.013 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 0.714 -4.714 5.011 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -3.644 0.178 5.006 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -3.643 -4.714 5.012 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.721 -1.555 3.756 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -0.720 3.342 3.754 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.635 -1.556 3.758 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 3.635 3.340 3.758 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -1.450 0.880 3.757 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -1.450 -4.013 3.759 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 2.908 0.883 3.762 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 2.908 -4.014 3.761 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 188 NON A 1 END HEADER UNKNOWN TITLE Benzene on cementite vertical lowest energy AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.411 -2.969 13.887 1.00 0.00 H HETATM 2 H00 NON A 1 -1.059 -2.849 11.412 1.00 0.00 H HETATM 3 H00 NON A 1 -1.696 -0.886 15.194 1.00 0.00 H HETATM 4 H00 NON A 1 -1.023 -0.653 10.290 1.00 0.00 H HETATM 5 H00 NON A 1 -1.660 1.325 14.060 1.00 0.00 H HETATM 6 H00 NON A 1 -1.313 1.437 11.579 1.00 0.00 H HETATM 7 C00 NON A 1 2.068 0.595 8.093 1.00 0.00 C HETATM 8 C00 NON A 1 2.069 -4.298 8.092 1.00 0.00 C HETATM 9 C00 NON A 1 -2.287 0.598 8.077 1.00 0.00 C HETATM 10 C00 NON A 1 -2.292 -4.300 8.090 1.00 0.00 C HETATM 11 C00 NON A 1 0.221 -1.867 8.084 1.00 0.00 C HETATM 12 C00 NON A 1 0.221 3.032 8.102 1.00 0.00 C HETATM 13 C00 NON A 1 -4.132 -1.864 8.098 1.00 0.00 C HETATM 14 C00 NON A 1 -4.137 3.031 8.099 1.00 0.00 C HETATM 15 C00 NON A 1 -0.269 1.865 4.935 1.00 0.00 C HETATM 16 C00 NON A 1 -0.270 -3.031 4.929 1.00 0.00 C HETATM 17 C00 NON A 1 4.086 1.866 4.940 1.00 0.00 C HETATM 18 C00 NON A 1 4.085 -3.030 4.938 1.00 0.00 C HETATM 19 C00 NON A 1 -1.879 -0.596 4.978 1.00 0.00 C HETATM 20 C00 NON A 1 -1.880 4.299 4.976 1.00 0.00 C HETATM 21 C00 NON A 1 2.476 -0.596 4.979 1.00 0.00 C HETATM 22 C00 NON A 1 2.475 4.300 4.980 1.00 0.00 C HETATM 23 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 24 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 25 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 33 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 40 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 41 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 48 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 49 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 52 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 53 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 -1.383 -2.003 13.381 1.00 0.00 C HETATM 56 C00 NON A 1 -1.190 -1.937 12.000 1.00 0.00 C HETATM 57 C00 NON A 1 -1.549 -0.828 14.116 1.00 0.00 C HETATM 58 C00 NON A 1 -1.532 0.413 13.479 1.00 0.00 C HETATM 59 C00 NON A 1 -1.169 -0.694 11.378 1.00 0.00 C HETATM 60 C00 NON A 1 -1.342 0.479 12.100 1.00 0.00 C HETATM 61 Fe00 NON A 1 -0.604 -0.187 8.251 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 -0.610 4.710 8.255 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 3.751 -0.185 8.256 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 3.749 4.711 8.254 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -1.478 2.273 8.252 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 -1.479 -2.627 8.235 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 2.879 2.272 8.255 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 2.881 -2.621 8.254 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 0.757 1.523 7.199 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 0.757 -3.377 7.196 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -3.602 1.524 7.191 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -3.601 -3.373 7.192 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 1.510 -0.919 7.183 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 1.508 3.976 7.186 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -2.849 -0.919 7.176 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -2.849 3.975 7.186 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.441 0.871 6.196 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -1.445 -4.026 6.192 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.913 0.870 6.197 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 2.913 -4.024 6.196 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -0.661 -1.587 6.193 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -0.663 3.311 6.199 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 3.692 -1.583 6.196 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 3.692 3.314 6.197 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.502 -2.278 5.012 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 1.501 2.617 5.012 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.855 -2.278 5.009 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -2.854 2.618 5.011 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 0.714 0.177 5.014 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 0.712 -4.719 5.013 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -3.644 0.177 5.010 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -3.643 -4.718 5.013 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.722 -1.557 3.757 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -0.720 3.337 3.759 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.634 -1.558 3.759 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 3.635 3.338 3.760 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -1.449 0.879 3.763 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -1.450 -4.017 3.760 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 2.908 0.880 3.763 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 2.908 -4.016 3.763 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 188 NON A 1 END HEADER UNKNOWN TITLE Benzene on cementite up dissociated AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.217 5.723 10.909 1.00 0.00 H HETATM 2 H00 NON A 1 1.913 4.468 11.237 1.00 0.00 H HETATM 3 H00 NON A 1 -2.326 4.476 10.348 1.00 0.00 H HETATM 4 H00 NON A 1 1.862 1.976 11.350 1.00 0.00 H HETATM 5 H00 NON A 1 -0.170 0.741 10.639 1.00 0.00 H HETATM 6 H00 NON A 1 -3.004 0.316 9.643 1.00 0.00 H HETATM 7 C00 NON A 1 2.079 0.616 8.083 1.00 0.00 C HETATM 8 C00 NON A 1 2.057 -4.290 8.099 1.00 0.00 C HETATM 9 C00 NON A 1 -2.636 0.469 8.606 1.00 0.00 C HETATM 10 C00 NON A 1 -2.276 -4.301 8.015 1.00 0.00 C HETATM 11 C00 NON A 1 0.147 -1.799 8.085 1.00 0.00 C HETATM 12 C00 NON A 1 0.102 3.030 7.936 1.00 0.00 C HETATM 13 C00 NON A 1 -4.133 -1.854 8.087 1.00 0.00 C HETATM 14 C00 NON A 1 -4.145 3.031 8.096 1.00 0.00 C HETATM 15 C00 NON A 1 -0.274 1.865 4.964 1.00 0.00 C HETATM 16 C00 NON A 1 -0.271 -3.025 4.938 1.00 0.00 C HETATM 17 C00 NON A 1 4.081 1.866 4.914 1.00 0.00 C HETATM 18 C00 NON A 1 4.088 -3.023 4.931 1.00 0.00 C HETATM 19 C00 NON A 1 -1.875 -0.590 4.990 1.00 0.00 C HETATM 20 C00 NON A 1 -1.892 4.301 4.973 1.00 0.00 C HETATM 21 C00 NON A 1 2.476 -0.590 4.975 1.00 0.00 C HETATM 22 C00 NON A 1 2.473 4.304 4.969 1.00 0.00 C HETATM 23 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 24 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 25 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 33 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 40 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 41 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 48 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 49 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 52 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 53 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 -0.200 4.640 10.788 1.00 0.00 C HETATM 56 C00 NON A 1 0.986 3.921 11.051 1.00 0.00 C HETATM 57 C00 NON A 1 -1.376 3.943 10.448 1.00 0.00 C HETATM 58 C00 NON A 1 -1.328 2.536 10.268 1.00 0.00 C HETATM 59 C00 NON A 1 0.965 2.535 11.084 1.00 0.00 C HETATM 60 C00 NON A 1 -0.201 1.837 10.708 1.00 0.00 C HETATM 61 Fe00 NON A 1 -0.745 -0.148 8.225 1.00 0.00 Fe HETATM 62 Fe00 NON A 1 -0.639 4.686 8.390 1.00 0.00 Fe HETATM 63 Fe00 NON A 1 3.764 -0.168 8.261 1.00 0.00 Fe HETATM 64 Fe00 NON A 1 3.737 4.706 8.238 1.00 0.00 Fe HETATM 65 Fe00 NON A 1 -1.551 2.159 8.372 1.00 0.00 Fe HETATM 66 Fe00 NON A 1 -1.529 -2.596 8.238 1.00 0.00 Fe HETATM 67 Fe00 NON A 1 2.863 2.289 8.238 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 2.881 -2.615 8.250 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 0.740 1.513 7.160 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 0.730 -3.354 7.227 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -3.566 1.508 7.238 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -3.609 -3.363 7.188 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 1.486 -0.899 7.212 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 1.477 3.994 7.175 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 -2.858 -0.860 7.166 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 -2.862 3.959 7.147 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.447 0.869 6.209 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -1.433 -4.028 6.195 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.924 0.873 6.188 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 2.914 -4.020 6.188 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -0.658 -1.580 6.197 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -0.700 3.308 6.192 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 3.686 -1.581 6.190 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 3.678 3.307 6.187 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.502 -2.278 5.011 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 1.498 2.619 4.994 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.850 -2.275 5.017 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -2.866 2.614 5.008 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 0.712 0.172 5.001 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 0.707 -4.718 5.009 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 -3.643 0.178 5.014 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 -3.648 -4.712 5.002 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.723 -1.554 3.758 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -0.725 3.334 3.764 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.635 -1.554 3.755 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 3.634 3.345 3.751 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -1.444 0.883 3.771 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -1.451 -4.013 3.764 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 2.905 0.880 3.757 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 2.905 -4.009 3.758 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 188 NON A 1 END HEADER UNKNOWN TITLE Benzene on cementite flat stacked lowest minimum AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.546 5.571 10.749 1.00 0.00 H HETATM 2 H00 NON A 1 1.676 4.470 11.004 1.00 0.00 H HETATM 3 H00 NON A 1 -2.577 4.196 10.310 1.00 0.00 H HETATM 4 H00 NON A 1 1.816 1.986 11.057 1.00 0.00 H HETATM 5 H00 NON A 1 -2.470 1.738 10.670 1.00 0.00 H HETATM 6 H00 NON A 1 -0.584 5.351 13.788 1.00 0.00 H HETATM 7 H00 NON A 1 1.669 4.439 14.266 1.00 0.00 H HETATM 8 H00 NON A 1 -2.527 3.821 13.554 1.00 0.00 H HETATM 9 H00 NON A 1 1.992 1.990 14.526 1.00 0.00 H HETATM 10 H00 NON A 1 -2.213 1.375 13.851 1.00 0.00 H HETATM 11 H00 NON A 1 -0.232 0.616 10.843 1.00 0.00 H HETATM 12 H00 NON A 1 0.042 0.459 14.322 1.00 0.00 H HETATM 13 C00 NON A 1 2.056 0.614 8.087 1.00 0.00 C HETATM 14 C00 NON A 1 2.061 -4.297 8.092 1.00 0.00 C HETATM 15 C00 NON A 1 -2.273 0.606 8.062 1.00 0.00 C HETATM 16 C00 NON A 1 -2.264 -4.283 8.018 1.00 0.00 C HETATM 17 C00 NON A 1 0.222 -1.856 8.103 1.00 0.00 C HETATM 18 C00 NON A 1 0.148 3.037 7.933 1.00 0.00 C HETATM 19 C00 NON A 1 -4.139 -1.856 8.109 1.00 0.00 C HETATM 20 C00 NON A 1 -4.139 3.045 8.107 1.00 0.00 C HETATM 21 C00 NON A 1 -0.274 1.865 4.964 1.00 0.00 C HETATM 22 C00 NON A 1 -0.271 -3.025 4.938 1.00 0.00 C HETATM 23 C00 NON A 1 4.081 1.866 4.914 1.00 0.00 C HETATM 24 C00 NON A 1 4.088 -3.023 4.931 1.00 0.00 C HETATM 25 C00 NON A 1 -1.875 -0.590 4.990 1.00 0.00 C HETATM 26 C00 NON A 1 -1.892 4.301 4.973 1.00 0.00 C HETATM 27 C00 NON A 1 2.476 -0.590 4.975 1.00 0.00 C HETATM 28 C00 NON A 1 2.473 4.304 4.969 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -0.430 4.511 10.516 1.00 0.00 C HETATM 62 C00 NON A 1 0.792 3.865 10.807 1.00 0.00 C HETATM 63 C00 NON A 1 -1.603 3.712 10.307 1.00 0.00 C HETATM 64 C00 NON A 1 -1.551 2.296 10.487 1.00 0.00 C HETATM 65 C00 NON A 1 0.866 2.477 10.847 1.00 0.00 C HETATM 66 C00 NON A 1 -0.288 1.696 10.684 1.00 0.00 C HETATM 67 C00 NON A 1 -0.450 4.277 13.917 1.00 0.00 C HETATM 68 C00 NON A 1 0.818 3.764 14.179 1.00 0.00 C HETATM 69 C00 NON A 1 -1.540 3.419 13.785 1.00 0.00 C HETATM 70 C00 NON A 1 -1.361 2.048 13.944 1.00 0.00 C HETATM 71 C00 NON A 1 0.999 2.393 14.325 1.00 0.00 C HETATM 72 C00 NON A 1 -0.093 1.535 14.210 1.00 0.00 C HETATM 73 Fe00 NON A 1 -0.582 -0.170 8.261 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -0.623 4.689 8.379 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 3.738 -0.177 8.243 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 3.736 4.714 8.235 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.483 2.266 8.400 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -1.486 -2.601 8.250 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.870 2.285 8.248 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 2.875 -2.619 8.242 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 0.759 1.520 7.129 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 0.745 -3.371 7.202 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -3.595 1.544 7.217 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -3.611 -3.361 7.191 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.509 -0.909 7.187 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 1.496 3.993 7.158 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.850 -0.912 7.189 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -2.862 3.981 7.139 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.447 0.869 6.209 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.433 -4.028 6.195 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.924 0.873 6.188 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.914 -4.020 6.188 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.658 -1.580 6.197 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -0.700 3.308 6.192 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.686 -1.581 6.190 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 3.678 3.307 6.187 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.502 -2.278 5.011 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.498 2.619 4.994 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.850 -2.275 5.017 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.866 2.614 5.008 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 0.712 0.172 5.001 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 0.707 -4.718 5.009 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -3.643 0.178 5.014 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -3.648 -4.712 5.002 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.723 -1.554 3.758 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.725 3.334 3.764 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.635 -1.554 3.755 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.634 3.345 3.751 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.444 0.883 3.771 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -1.451 -4.013 3.764 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.905 0.880 3.757 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 2.905 -4.009 3.758 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 200 NON A 1 END HEADER UNKNOWN TITLE Benzene on cementite flat stacked dissociated AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.062 5.773 10.893 1.00 0.00 H HETATM 2 H00 NON A 1 1.981 4.400 11.221 1.00 0.00 H HETATM 3 H00 NON A 1 -2.256 4.637 10.399 1.00 0.00 H HETATM 4 H00 NON A 1 1.821 1.925 11.307 1.00 0.00 H HETATM 5 H00 NON A 1 -0.573 5.339 13.858 1.00 0.00 H HETATM 6 H00 NON A 1 1.650 4.431 14.482 1.00 0.00 H HETATM 7 H00 NON A 1 -2.490 3.803 13.484 1.00 0.00 H HETATM 8 H00 NON A 1 1.950 1.986 14.798 1.00 0.00 H HETATM 9 H00 NON A 1 -2.181 1.355 13.755 1.00 0.00 H HETATM 10 H00 NON A 1 -0.290 0.799 10.637 1.00 0.00 H HETATM 11 H00 NON A 1 0.029 0.450 14.439 1.00 0.00 H HETATM 12 H00 NON A 1 -3.001 0.333 9.646 1.00 0.00 H HETATM 13 C00 NON A 1 2.079 0.616 8.083 1.00 0.00 C HETATM 14 C00 NON A 1 2.060 -4.287 8.095 1.00 0.00 C HETATM 15 C00 NON A 1 -2.629 0.478 8.608 1.00 0.00 C HETATM 16 C00 NON A 1 -2.268 -4.300 8.014 1.00 0.00 C HETATM 17 C00 NON A 1 0.143 -1.796 8.086 1.00 0.00 C HETATM 18 C00 NON A 1 0.105 3.034 7.933 1.00 0.00 C HETATM 19 C00 NON A 1 -4.132 -1.856 8.090 1.00 0.00 C HETATM 20 C00 NON A 1 -4.147 3.038 8.094 1.00 0.00 C HETATM 21 C00 NON A 1 -0.274 1.865 4.964 1.00 0.00 C HETATM 22 C00 NON A 1 -0.271 -3.025 4.938 1.00 0.00 C HETATM 23 C00 NON A 1 4.081 1.866 4.914 1.00 0.00 C HETATM 24 C00 NON A 1 4.088 -3.023 4.931 1.00 0.00 C HETATM 25 C00 NON A 1 -1.875 -0.590 4.990 1.00 0.00 C HETATM 26 C00 NON A 1 -1.892 4.301 4.973 1.00 0.00 C HETATM 27 C00 NON A 1 2.476 -0.590 4.975 1.00 0.00 C HETATM 28 C00 NON A 1 2.473 4.304 4.969 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -0.107 4.692 10.747 1.00 0.00 C HETATM 62 C00 NON A 1 1.033 3.906 11.010 1.00 0.00 C HETATM 63 C00 NON A 1 -1.329 4.063 10.435 1.00 0.00 C HETATM 64 C00 NON A 1 -1.358 2.649 10.258 1.00 0.00 C HETATM 65 C00 NON A 1 0.949 2.523 11.041 1.00 0.00 C HETATM 66 C00 NON A 1 -0.257 1.894 10.677 1.00 0.00 C HETATM 67 C00 NON A 1 -0.443 4.264 13.983 1.00 0.00 C HETATM 68 C00 NON A 1 0.805 3.756 14.339 1.00 0.00 C HETATM 69 C00 NON A 1 -1.519 3.403 13.777 1.00 0.00 C HETATM 70 C00 NON A 1 -1.346 2.032 13.937 1.00 0.00 C HETATM 71 C00 NON A 1 0.978 2.386 14.508 1.00 0.00 C HETATM 72 C00 NON A 1 -0.101 1.525 14.309 1.00 0.00 C HETATM 73 Fe00 NON A 1 -0.745 -0.142 8.226 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -0.628 4.692 8.401 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 3.765 -0.164 8.265 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 3.738 4.710 8.243 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.544 2.181 8.380 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -1.530 -2.594 8.234 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.858 2.295 8.244 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 2.885 -2.614 8.246 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 0.737 1.512 7.161 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 0.732 -3.351 7.226 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -3.561 1.514 7.242 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -3.610 -3.365 7.187 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.486 -0.899 7.209 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 1.477 3.998 7.170 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.858 -0.861 7.173 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -2.858 3.963 7.148 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.447 0.869 6.209 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.433 -4.028 6.195 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.924 0.873 6.188 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.914 -4.020 6.188 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.658 -1.580 6.197 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -0.700 3.308 6.192 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.686 -1.581 6.190 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 3.678 3.307 6.187 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.502 -2.278 5.011 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.498 2.619 4.994 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.850 -2.275 5.017 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.866 2.614 5.008 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 0.712 0.172 5.001 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 0.707 -4.718 5.009 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -3.643 0.178 5.014 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -3.648 -4.712 5.002 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.723 -1.554 3.758 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.725 3.334 3.764 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.635 -1.554 3.755 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.634 3.345 3.751 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.444 0.883 3.771 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -1.451 -4.013 3.764 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.905 0.880 3.757 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 2.905 -4.009 3.758 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 200 NON A 1 END HEADER UNKNOWN TITLE Benzene flat stacked configuration Ben-S-3 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.549 5.571 10.753 1.00 0.00 H HETATM 2 H00 NON A 1 1.675 4.473 11.004 1.00 0.00 H HETATM 3 H00 NON A 1 -2.579 4.194 10.320 1.00 0.00 H HETATM 4 H00 NON A 1 1.818 1.989 11.054 1.00 0.00 H HETATM 5 H00 NON A 1 -2.468 1.736 10.675 1.00 0.00 H HETATM 6 H00 NON A 1 -1.658 4.950 13.766 1.00 0.00 H HETATM 7 H00 NON A 1 0.774 5.284 14.117 1.00 0.00 H HETATM 8 H00 NON A 1 -2.614 2.667 13.756 1.00 0.00 H HETATM 9 H00 NON A 1 2.261 3.315 14.463 1.00 0.00 H HETATM 10 H00 NON A 1 -1.128 0.697 14.103 1.00 0.00 H HETATM 11 H00 NON A 1 -0.228 0.616 10.842 1.00 0.00 H HETATM 12 H00 NON A 1 1.303 1.029 14.458 1.00 0.00 H HETATM 13 C00 NON A 1 2.052 0.614 8.089 1.00 0.00 C HETATM 14 C00 NON A 1 2.057 -4.297 8.093 1.00 0.00 C HETATM 15 C00 NON A 1 -2.276 0.606 8.063 1.00 0.00 C HETATM 16 C00 NON A 1 -2.268 -4.284 8.022 1.00 0.00 C HETATM 17 C00 NON A 1 0.217 -1.856 8.106 1.00 0.00 C HETATM 18 C00 NON A 1 0.144 3.037 7.935 1.00 0.00 C HETATM 19 C00 NON A 1 -4.143 -1.856 8.110 1.00 0.00 C HETATM 20 C00 NON A 1 -4.143 3.044 8.108 1.00 0.00 C HETATM 21 C00 NON A 1 -0.276 1.865 4.963 1.00 0.00 C HETATM 22 C00 NON A 1 -0.274 -3.025 4.943 1.00 0.00 C HETATM 23 C00 NON A 1 4.080 1.866 4.919 1.00 0.00 C HETATM 24 C00 NON A 1 4.085 -3.023 4.936 1.00 0.00 C HETATM 25 C00 NON A 1 -1.878 -0.590 4.989 1.00 0.00 C HETATM 26 C00 NON A 1 -1.893 4.303 4.972 1.00 0.00 C HETATM 27 C00 NON A 1 2.475 -0.590 4.974 1.00 0.00 C HETATM 28 C00 NON A 1 2.470 4.304 4.970 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -0.434 4.511 10.524 1.00 0.00 C HETATM 62 C00 NON A 1 0.791 3.867 10.812 1.00 0.00 C HETATM 63 C00 NON A 1 -1.605 3.711 10.314 1.00 0.00 C HETATM 64 C00 NON A 1 -1.551 2.295 10.493 1.00 0.00 C HETATM 65 C00 NON A 1 0.867 2.479 10.850 1.00 0.00 C HETATM 66 C00 NON A 1 -0.286 1.697 10.688 1.00 0.00 C HETATM 67 C00 NON A 1 -1.009 4.091 13.933 1.00 0.00 C HETATM 68 C00 NON A 1 0.358 4.276 14.128 1.00 0.00 C HETATM 69 C00 NON A 1 -1.546 2.807 13.929 1.00 0.00 C HETATM 70 C00 NON A 1 -0.715 1.706 14.120 1.00 0.00 C HETATM 71 C00 NON A 1 1.189 3.176 14.320 1.00 0.00 C HETATM 72 C00 NON A 1 0.652 1.891 14.316 1.00 0.00 C HETATM 73 Fe00 NON A 1 -0.586 -0.170 8.263 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -0.627 4.689 8.383 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 3.735 -0.177 8.244 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 3.733 4.713 8.237 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.487 2.266 8.403 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -1.491 -2.601 8.253 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.867 2.285 8.249 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 2.871 -2.619 8.245 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 0.755 1.520 7.131 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 0.741 -3.371 7.204 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -3.599 1.543 7.217 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -3.614 -3.362 7.192 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.504 -0.910 7.191 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 1.492 3.993 7.160 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.854 -0.912 7.190 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -2.865 3.980 7.141 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.449 0.868 6.211 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.436 -4.029 6.198 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.920 0.872 6.189 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.910 -4.021 6.191 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.663 -1.580 6.201 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -0.703 3.308 6.193 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.681 -1.581 6.193 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 3.674 3.307 6.188 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.499 -2.276 5.014 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.496 2.619 4.996 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.853 -2.276 5.018 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.867 2.615 5.008 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 0.710 0.172 5.005 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 0.705 -4.718 5.011 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -3.646 0.177 5.013 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -3.651 -4.712 5.003 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.723 -1.554 3.759 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.725 3.334 3.764 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.633 -1.555 3.757 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.633 3.344 3.753 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.444 0.883 3.770 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -1.451 -4.012 3.765 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.905 0.880 3.758 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 2.904 -4.009 3.760 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 200 NON A 1 END HEADER UNKNOWN TITLE Benzene on cementite vertical stacked AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.549 -2.846 14.057 1.00 0.00 H HETATM 2 H00 NON A 1 -1.035 -2.575 11.633 1.00 0.00 H HETATM 3 H00 NON A 1 -2.312 -0.893 15.381 1.00 0.00 H HETATM 4 H00 NON A 1 -1.343 -0.372 10.539 1.00 0.00 H HETATM 5 H00 NON A 1 -2.589 1.319 14.294 1.00 0.00 H HETATM 6 H00 NON A 1 2.826 -2.956 13.875 1.00 0.00 H HETATM 7 H00 NON A 1 2.859 -2.993 11.369 1.00 0.00 H HETATM 8 H00 NON A 1 2.352 -0.834 15.057 1.00 0.00 H HETATM 9 H00 NON A 1 2.391 -0.921 10.107 1.00 0.00 H HETATM 10 H00 NON A 1 1.905 1.246 13.780 1.00 0.00 H HETATM 11 H00 NON A 1 -2.114 1.585 11.864 1.00 0.00 H HETATM 12 H00 NON A 1 1.940 1.203 11.288 1.00 0.00 H HETATM 13 C00 NON A 1 2.079 0.593 8.065 1.00 0.00 C HETATM 14 C00 NON A 1 2.073 -4.305 8.092 1.00 0.00 C HETATM 15 C00 NON A 1 -2.280 0.590 8.083 1.00 0.00 C HETATM 16 C00 NON A 1 -2.281 -4.306 8.091 1.00 0.00 C HETATM 17 C00 NON A 1 0.230 -1.872 8.095 1.00 0.00 C HETATM 18 C00 NON A 1 0.228 3.023 8.104 1.00 0.00 C HETATM 19 C00 NON A 1 -4.119 -1.876 8.092 1.00 0.00 C HETATM 20 C00 NON A 1 -4.128 3.023 8.102 1.00 0.00 C HETATM 21 C00 NON A 1 -0.269 1.866 4.938 1.00 0.00 C HETATM 22 C00 NON A 1 -0.270 -3.031 4.933 1.00 0.00 C HETATM 23 C00 NON A 1 4.087 1.866 4.935 1.00 0.00 C HETATM 24 C00 NON A 1 4.087 -3.031 4.933 1.00 0.00 C HETATM 25 C00 NON A 1 -1.878 -0.596 4.982 1.00 0.00 C HETATM 26 C00 NON A 1 -1.879 4.299 4.980 1.00 0.00 C HETATM 27 C00 NON A 1 2.477 -0.596 4.982 1.00 0.00 C HETATM 28 C00 NON A 1 2.477 4.299 4.980 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -1.674 -1.879 13.572 1.00 0.00 C HETATM 62 C00 NON A 1 -1.386 -1.725 12.216 1.00 0.00 C HETATM 63 C00 NON A 1 -2.100 -0.782 14.318 1.00 0.00 C HETATM 64 C00 NON A 1 -2.257 0.463 13.708 1.00 0.00 C HETATM 65 C00 NON A 1 -1.549 -0.482 11.608 1.00 0.00 C HETATM 66 C00 NON A 1 -1.987 0.614 12.345 1.00 0.00 C HETATM 67 C00 NON A 1 2.626 -2.049 13.302 1.00 0.00 C HETATM 68 C00 NON A 1 2.646 -2.071 11.913 1.00 0.00 C HETATM 69 C00 NON A 1 2.359 -0.853 13.967 1.00 0.00 C HETATM 70 C00 NON A 1 2.103 0.313 13.251 1.00 0.00 C HETATM 71 C00 NON A 1 2.400 -0.900 11.202 1.00 0.00 C HETATM 72 C00 NON A 1 2.124 0.292 11.860 1.00 0.00 C HETATM 73 Fe00 NON A 1 -0.598 -0.192 8.260 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -0.603 4.703 8.259 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 3.760 -0.197 8.268 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 3.753 4.703 8.260 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.471 2.267 8.257 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -1.471 -2.628 8.253 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.884 2.268 8.255 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 2.890 -2.632 8.235 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 0.757 1.519 7.194 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 0.761 -3.380 7.198 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -3.598 1.516 7.200 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -3.593 -3.383 7.197 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.511 -0.925 7.172 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 1.513 3.970 7.190 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.841 -0.925 7.182 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -2.844 3.970 7.188 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.439 0.871 6.199 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.440 -4.027 6.196 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.918 0.871 6.197 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.916 -4.026 6.196 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.659 -1.586 6.196 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -0.661 3.312 6.201 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.698 -1.586 6.196 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 3.696 3.312 6.200 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.503 -2.280 5.010 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.503 2.617 5.013 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.853 -2.279 5.010 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.854 2.618 5.014 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 0.714 0.177 5.012 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 0.715 -4.719 5.015 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -3.641 0.178 5.012 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -3.641 -4.719 5.014 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.721 -1.557 3.759 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.720 3.338 3.761 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.635 -1.557 3.759 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.636 3.338 3.760 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.448 0.879 3.765 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -1.448 -4.017 3.762 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.908 0.879 3.764 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 2.908 -4.017 3.762 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 200 NON A 1 END HEADER UNKNOWN TITLE Benzene on cementite vertical stacked dissociated AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.312 5.717 10.826 1.00 0.00 H HETATM 2 H00 NON A 1 1.827 4.485 11.115 1.00 0.00 H HETATM 3 H00 NON A 1 -2.420 4.433 10.316 1.00 0.00 H HETATM 4 H00 NON A 1 1.819 2.001 11.274 1.00 0.00 H HETATM 5 H00 NON A 1 -0.582 5.346 13.818 1.00 0.00 H HETATM 6 H00 NON A 1 1.667 4.431 14.310 1.00 0.00 H HETATM 7 H00 NON A 1 -2.521 3.814 13.543 1.00 0.00 H HETATM 8 H00 NON A 1 1.992 1.981 14.538 1.00 0.00 H HETATM 9 H00 NON A 1 -2.206 1.367 13.812 1.00 0.00 H HETATM 10 H00 NON A 1 -0.224 0.729 10.647 1.00 0.00 H HETATM 11 H00 NON A 1 0.043 0.449 14.306 1.00 0.00 H HETATM 12 H00 NON A 1 -3.036 0.315 9.627 1.00 0.00 H HETATM 13 C00 NON A 1 2.084 0.616 8.089 1.00 0.00 C HETATM 14 C00 NON A 1 2.054 -4.291 8.096 1.00 0.00 C HETATM 15 C00 NON A 1 -2.646 0.460 8.594 1.00 0.00 C HETATM 16 C00 NON A 1 -2.273 -4.306 8.009 1.00 0.00 C HETATM 17 C00 NON A 1 0.134 -1.800 8.088 1.00 0.00 C HETATM 18 C00 NON A 1 0.095 3.028 7.934 1.00 0.00 C HETATM 19 C00 NON A 1 -4.137 -1.862 8.086 1.00 0.00 C HETATM 20 C00 NON A 1 -4.140 3.034 8.093 1.00 0.00 C HETATM 21 C00 NON A 1 -0.274 1.865 4.964 1.00 0.00 C HETATM 22 C00 NON A 1 -0.271 -3.025 4.938 1.00 0.00 C HETATM 23 C00 NON A 1 4.081 1.866 4.914 1.00 0.00 C HETATM 24 C00 NON A 1 4.088 -3.023 4.931 1.00 0.00 C HETATM 25 C00 NON A 1 -1.875 -0.590 4.990 1.00 0.00 C HETATM 26 C00 NON A 1 -1.892 4.301 4.973 1.00 0.00 C HETATM 27 C00 NON A 1 2.476 -0.590 4.975 1.00 0.00 C HETATM 28 C00 NON A 1 2.473 4.304 4.969 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -0.277 4.640 10.661 1.00 0.00 C HETATM 62 C00 NON A 1 0.912 3.925 10.935 1.00 0.00 C HETATM 63 C00 NON A 1 -1.457 3.922 10.372 1.00 0.00 C HETATM 64 C00 NON A 1 -1.402 2.504 10.263 1.00 0.00 C HETATM 65 C00 NON A 1 0.908 2.542 11.009 1.00 0.00 C HETATM 66 C00 NON A 1 -0.260 1.824 10.677 1.00 0.00 C HETATM 67 C00 NON A 1 -0.451 4.271 13.944 1.00 0.00 C HETATM 68 C00 NON A 1 0.814 3.758 14.224 1.00 0.00 C HETATM 69 C00 NON A 1 -1.537 3.413 13.788 1.00 0.00 C HETATM 70 C00 NON A 1 -1.359 2.041 13.935 1.00 0.00 C HETATM 71 C00 NON A 1 0.997 2.384 14.347 1.00 0.00 C HETATM 72 C00 NON A 1 -0.093 1.527 14.212 1.00 0.00 C HETATM 73 Fe00 NON A 1 -0.753 -0.147 8.226 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 -0.633 4.684 8.399 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 3.771 -0.165 8.264 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 3.732 4.702 8.242 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -1.554 2.159 8.375 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -1.538 -2.599 8.234 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 2.862 2.295 8.248 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 2.882 -2.618 8.251 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 0.739 1.510 7.166 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 0.727 -3.353 7.225 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -3.563 1.511 7.232 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -3.619 -3.371 7.183 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 1.485 -0.902 7.223 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 1.470 3.993 7.171 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -2.861 -0.872 7.163 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -2.862 3.961 7.135 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.447 0.869 6.209 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.433 -4.028 6.195 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.924 0.873 6.188 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.914 -4.020 6.188 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -0.658 -1.580 6.197 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -0.700 3.308 6.192 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 3.686 -1.581 6.190 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 3.678 3.307 6.187 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.502 -2.278 5.011 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.498 2.619 4.994 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.850 -2.275 5.017 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.866 2.614 5.008 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 0.712 0.172 5.001 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 0.707 -4.718 5.009 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -3.643 0.178 5.014 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -3.648 -4.712 5.002 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.723 -1.554 3.758 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.725 3.334 3.764 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.635 -1.554 3.755 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.634 3.345 3.751 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -1.444 0.883 3.771 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -1.451 -4.013 3.764 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 2.905 0.880 3.757 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 2.905 -4.009 3.758 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 200 NON A 1 END HEADER UNKNOWN TITLE Cyclohexane on cementite flat configuration cy-S-1 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.690 5.438 11.681 1.00 0.00 H HETATM 2 H00 NON A 1 0.462 3.681 13.068 1.00 0.00 H HETATM 3 H00 NON A 1 -2.466 3.957 11.965 1.00 0.00 H HETATM 4 H00 NON A 1 1.895 1.998 12.056 1.00 0.00 H HETATM 5 H00 NON A 1 -1.353 2.041 12.874 1.00 0.00 H HETATM 6 H00 NON A 1 0.136 0.552 11.661 1.00 0.00 H HETATM 7 H00 NON A 1 -0.121 4.627 10.232 1.00 0.00 H HETATM 8 H00 NON A 1 1.596 4.524 12.014 1.00 0.00 H HETATM 9 H00 NON A 1 -2.151 3.494 10.307 1.00 0.00 H HETATM 10 H00 NON A 1 1.642 2.647 10.437 1.00 0.00 H HETATM 11 H00 NON A 1 -2.208 1.426 11.472 1.00 0.00 H HETATM 12 H00 NON A 1 -0.197 1.345 10.126 1.00 0.00 H HETATM 13 C00 NON A 1 2.062 0.592 8.084 1.00 0.00 C HETATM 14 C00 NON A 1 2.060 -4.312 8.096 1.00 0.00 C HETATM 15 C00 NON A 1 -2.300 0.581 8.092 1.00 0.00 C HETATM 16 C00 NON A 1 -2.290 -4.306 8.082 1.00 0.00 C HETATM 17 C00 NON A 1 0.225 -1.868 8.099 1.00 0.00 C HETATM 18 C00 NON A 1 0.201 3.028 8.030 1.00 0.00 C HETATM 19 C00 NON A 1 -4.145 -1.872 8.102 1.00 0.00 C HETATM 20 C00 NON A 1 -4.145 3.023 8.107 1.00 0.00 C HETATM 21 C00 NON A 1 -0.274 1.860 4.961 1.00 0.00 C HETATM 22 C00 NON A 1 -0.273 -3.033 4.935 1.00 0.00 C HETATM 23 C00 NON A 1 4.082 1.861 4.910 1.00 0.00 C HETATM 24 C00 NON A 1 4.089 -3.030 4.919 1.00 0.00 C HETATM 25 C00 NON A 1 -1.876 -0.596 4.986 1.00 0.00 C HETATM 26 C00 NON A 1 -1.890 4.297 4.974 1.00 0.00 C HETATM 27 C00 NON A 1 2.475 -0.598 4.974 1.00 0.00 C HETATM 28 C00 NON A 1 2.471 4.298 4.970 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -0.454 4.440 11.283 1.00 0.00 C HETATM 62 C00 NON A 1 0.742 3.831 12.009 1.00 0.00 C HETATM 63 C00 NON A 1 -1.694 3.520 11.315 1.00 0.00 C HETATM 64 C00 NON A 1 -1.379 2.086 11.774 1.00 0.00 C HETATM 65 C00 NON A 1 1.142 2.477 11.412 1.00 0.00 C HETATM 66 C00 NON A 1 -0.067 1.536 11.216 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.604 -0.191 8.251 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.597 4.708 8.259 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.744 -0.190 8.246 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.739 4.702 8.248 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.487 2.256 8.246 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.477 -2.631 8.252 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.869 2.267 8.251 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.875 -2.635 8.250 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.754 1.510 7.163 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.755 -3.379 7.197 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.608 1.515 7.205 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.605 -3.378 7.197 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.511 -0.926 7.182 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.508 3.973 7.160 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.845 -0.936 7.191 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.856 3.967 7.187 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.450 0.863 6.207 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.437 -4.038 6.203 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.925 0.864 6.184 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.915 -4.028 6.187 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.660 -1.593 6.193 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.701 3.301 6.197 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.689 -1.593 6.188 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.680 3.299 6.186 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.500 -2.285 5.008 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.499 2.613 4.991 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.850 -2.283 5.017 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.866 2.612 5.011 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.710 0.165 4.999 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.705 -4.725 5.009 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.645 0.173 5.011 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.647 -4.719 5.007 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.724 -1.559 3.756 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.725 3.331 3.764 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.633 -1.557 3.753 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.634 3.342 3.751 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.444 0.880 3.769 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.452 -4.018 3.764 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.905 0.875 3.756 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.904 -4.015 3.757 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Cis-cyclohexane on cementite flat, configuration cy-S-2 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.282 2.905 12.876 1.00 0.00 H HETATM 2 H00 NON A 1 1.862 3.174 11.706 1.00 0.00 H HETATM 3 H00 NON A 1 -2.176 1.790 12.064 1.00 0.00 H HETATM 4 H00 NON A 1 2.277 1.065 12.620 1.00 0.00 H HETATM 5 H00 NON A 1 -1.583 -0.405 11.357 1.00 0.00 H HETATM 6 H00 NON A 1 0.105 0.264 13.182 1.00 0.00 H HETATM 7 H00 NON A 1 -0.536 3.787 11.378 1.00 0.00 H HETATM 8 H00 NON A 1 1.197 2.494 10.234 1.00 0.00 H HETATM 9 H00 NON A 1 -1.787 2.076 10.387 1.00 0.00 H HETATM 10 H00 NON A 1 2.150 0.542 10.946 1.00 0.00 H HETATM 11 H00 NON A 1 -0.414 0.198 10.179 1.00 0.00 H HETATM 12 H00 NON A 1 0.723 -0.962 12.076 1.00 0.00 H HETATM 13 C00 NON A 1 2.055 0.604 8.082 1.00 0.00 C HETATM 14 C00 NON A 1 2.054 -4.296 8.093 1.00 0.00 C HETATM 15 C00 NON A 1 -2.297 0.598 8.060 1.00 0.00 C HETATM 16 C00 NON A 1 -2.304 -4.292 8.096 1.00 0.00 C HETATM 17 C00 NON A 1 0.211 -1.860 8.094 1.00 0.00 C HETATM 18 C00 NON A 1 0.189 3.042 8.063 1.00 0.00 C HETATM 19 C00 NON A 1 -4.153 -1.856 8.101 1.00 0.00 C HETATM 20 C00 NON A 1 -4.148 3.034 8.104 1.00 0.00 C HETATM 21 C00 NON A 1 -0.270 1.865 4.946 1.00 0.00 C HETATM 22 C00 NON A 1 -0.280 -3.022 4.954 1.00 0.00 C HETATM 23 C00 NON A 1 4.082 1.870 4.930 1.00 0.00 C HETATM 24 C00 NON A 1 4.085 -3.027 4.928 1.00 0.00 C HETATM 25 C00 NON A 1 -1.882 -0.592 4.983 1.00 0.00 C HETATM 26 C00 NON A 1 -1.887 4.304 4.962 1.00 0.00 C HETATM 27 C00 NON A 1 2.473 -0.593 4.962 1.00 0.00 C HETATM 28 C00 NON A 1 2.469 4.307 4.977 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -0.267 2.797 11.780 1.00 0.00 C HETATM 62 C00 NON A 1 1.151 2.424 11.334 1.00 0.00 C HETATM 63 C00 NON A 1 -1.332 1.767 11.359 1.00 0.00 C HETATM 64 C00 NON A 1 -0.788 0.341 11.227 1.00 0.00 C HETATM 65 C00 NON A 1 1.584 1.007 11.768 1.00 0.00 C HETATM 66 C00 NON A 1 0.410 0.090 12.136 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.610 -0.180 8.258 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.619 4.721 8.247 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.735 -0.178 8.246 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.733 4.714 8.252 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.505 2.283 8.256 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.487 -2.621 8.252 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.867 2.278 8.247 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.865 -2.617 8.251 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.746 1.529 7.176 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.745 -3.369 7.195 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.614 1.529 7.188 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.613 -3.365 7.198 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.499 -0.913 7.185 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.497 3.984 7.172 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.861 -0.920 7.181 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.863 3.983 7.193 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.440 0.869 6.202 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.462 -4.024 6.193 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.910 0.870 6.182 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.911 -4.015 6.188 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.673 -1.576 6.203 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.689 3.313 6.192 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.678 -1.582 6.186 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.684 3.318 6.193 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.494 -2.274 5.010 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.498 2.622 5.000 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.859 -2.275 5.009 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.860 2.621 5.014 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.710 0.175 5.004 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.701 -4.715 5.012 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.646 0.181 5.007 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.648 -4.717 5.017 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.726 -1.557 3.763 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.722 3.336 3.760 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.634 -1.557 3.754 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.633 3.343 3.757 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.448 0.882 3.767 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.449 -4.010 3.759 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.906 0.884 3.756 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.904 -4.014 3.759 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Cyclohexane on cementite flat lowest minimum AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.576 3.571 11.980 1.00 0.00 H HETATM 2 H00 NON A 1 1.100 2.212 13.202 1.00 0.00 H HETATM 3 H00 NON A 1 -1.559 1.484 12.893 1.00 0.00 H HETATM 4 H00 NON A 1 2.506 0.532 12.060 1.00 0.00 H HETATM 5 H00 NON A 1 -1.647 -0.609 11.547 1.00 0.00 H HETATM 6 H00 NON A 1 0.391 -0.389 13.013 1.00 0.00 H HETATM 7 H00 NON A 1 -0.175 2.765 10.470 1.00 0.00 H HETATM 8 H00 NON A 1 1.864 2.950 11.792 1.00 0.00 H HETATM 9 H00 NON A 1 -2.275 1.808 11.314 1.00 0.00 H HETATM 10 H00 NON A 1 1.705 0.839 10.523 1.00 0.00 H HETATM 11 H00 NON A 1 -0.785 0.192 10.237 1.00 0.00 H HETATM 12 H00 NON A 1 0.782 -1.227 11.506 1.00 0.00 H HETATM 13 C00 NON A 1 2.057 0.604 8.077 1.00 0.00 C HETATM 14 C00 NON A 1 2.055 -4.292 8.094 1.00 0.00 C HETATM 15 C00 NON A 1 -2.301 0.603 8.066 1.00 0.00 C HETATM 16 C00 NON A 1 -2.302 -4.292 8.093 1.00 0.00 C HETATM 17 C00 NON A 1 0.207 -1.855 8.095 1.00 0.00 C HETATM 18 C00 NON A 1 0.206 3.042 8.061 1.00 0.00 C HETATM 19 C00 NON A 1 -4.148 -1.857 8.101 1.00 0.00 C HETATM 20 C00 NON A 1 -4.153 3.036 8.104 1.00 0.00 C HETATM 21 C00 NON A 1 -0.270 1.865 4.946 1.00 0.00 C HETATM 22 C00 NON A 1 -0.280 -3.022 4.954 1.00 0.00 C HETATM 23 C00 NON A 1 4.082 1.870 4.930 1.00 0.00 C HETATM 24 C00 NON A 1 4.085 -3.027 4.928 1.00 0.00 C HETATM 25 C00 NON A 1 -1.882 -0.592 4.983 1.00 0.00 C HETATM 26 C00 NON A 1 -1.887 4.304 4.962 1.00 0.00 C HETATM 27 C00 NON A 1 2.473 -0.593 4.962 1.00 0.00 C HETATM 28 C00 NON A 1 2.469 4.307 4.977 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -0.262 2.602 11.561 1.00 0.00 C HETATM 62 C00 NON A 1 1.116 2.202 12.098 1.00 0.00 C HETATM 63 C00 NON A 1 -1.331 1.534 11.814 1.00 0.00 C HETATM 64 C00 NON A 1 -0.874 0.149 11.357 1.00 0.00 C HETATM 65 C00 NON A 1 1.539 0.812 11.613 1.00 0.00 C HETATM 66 C00 NON A 1 0.481 -0.253 11.921 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.614 -0.172 8.271 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.616 4.720 8.247 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.738 -0.178 8.245 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.733 4.717 8.253 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.493 2.283 8.240 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.489 -2.619 8.253 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.864 2.279 8.247 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.867 -2.615 8.251 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.748 1.529 7.175 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.745 -3.366 7.196 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.615 1.531 7.190 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.613 -3.365 7.197 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.497 -0.913 7.187 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.502 3.988 7.172 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.859 -0.917 7.181 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.863 3.983 7.194 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.440 0.869 6.202 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.462 -4.024 6.193 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.910 0.870 6.182 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.911 -4.015 6.188 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.673 -1.576 6.203 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.689 3.313 6.192 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.678 -1.582 6.186 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.684 3.318 6.193 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.494 -2.274 5.010 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.498 2.622 5.000 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.859 -2.275 5.009 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.860 2.621 5.014 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.710 0.175 5.004 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.701 -4.715 5.012 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.646 0.181 5.007 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.648 -4.717 5.017 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.726 -1.557 3.763 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.722 3.336 3.760 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.634 -1.557 3.754 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.633 3.343 3.757 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.448 0.882 3.767 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.449 -4.010 3.759 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.906 0.884 3.756 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.904 -4.014 3.759 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Cyclohexane on cementite flat dissociated AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.706 3.449 11.928 1.00 0.00 H HETATM 2 H00 NON A 1 0.671 1.768 13.146 1.00 0.00 H HETATM 3 H00 NON A 1 -1.795 1.291 12.021 1.00 0.00 H HETATM 4 H00 NON A 1 2.399 0.425 11.929 1.00 0.00 H HETATM 5 H00 NON A 1 -1.552 -0.517 10.548 1.00 0.00 H HETATM 6 H00 NON A 1 0.187 -0.642 12.121 1.00 0.00 H HETATM 7 H00 NON A 1 0.121 3.059 10.423 1.00 0.00 H HETATM 8 H00 NON A 1 1.734 2.843 12.235 1.00 0.00 H HETATM 9 H00 NON A 1 -2.115 2.015 10.466 1.00 0.00 H HETATM 10 H00 NON A 1 1.945 1.189 10.413 1.00 0.00 H HETATM 11 H00 NON A 1 0.943 -1.074 10.591 1.00 0.00 H HETATM 12 H00 NON A 1 -3.117 0.391 9.517 1.00 0.00 H HETATM 13 C00 NON A 1 2.094 0.603 8.060 1.00 0.00 C HETATM 14 C00 NON A 1 2.054 -4.279 8.096 1.00 0.00 C HETATM 15 C00 NON A 1 -2.687 0.483 8.489 1.00 0.00 C HETATM 16 C00 NON A 1 -2.319 -4.303 8.090 1.00 0.00 C HETATM 17 C00 NON A 1 0.115 -1.781 8.074 1.00 0.00 C HETATM 18 C00 NON A 1 0.135 3.033 8.023 1.00 0.00 C HETATM 19 C00 NON A 1 -4.129 -1.856 8.077 1.00 0.00 C HETATM 20 C00 NON A 1 -4.155 3.021 8.087 1.00 0.00 C HETATM 21 C00 NON A 1 -0.270 1.865 4.946 1.00 0.00 C HETATM 22 C00 NON A 1 -0.280 -3.022 4.954 1.00 0.00 C HETATM 23 C00 NON A 1 4.082 1.870 4.930 1.00 0.00 C HETATM 24 C00 NON A 1 4.085 -3.027 4.928 1.00 0.00 C HETATM 25 C00 NON A 1 -1.882 -0.592 4.983 1.00 0.00 C HETATM 26 C00 NON A 1 -1.887 4.304 4.962 1.00 0.00 C HETATM 27 C00 NON A 1 2.473 -0.593 4.962 1.00 0.00 C HETATM 28 C00 NON A 1 2.469 4.307 4.977 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -0.238 2.623 11.371 1.00 0.00 C HETATM 62 C00 NON A 1 0.968 2.061 12.123 1.00 0.00 C HETATM 63 C00 NON A 1 -1.296 1.558 11.066 1.00 0.00 C HETATM 64 C00 NON A 1 -0.772 0.260 10.443 1.00 0.00 C HETATM 65 C00 NON A 1 1.543 0.852 11.386 1.00 0.00 C HETATM 66 C00 NON A 1 0.496 -0.232 11.137 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.751 -0.117 8.400 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.628 4.717 8.258 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.782 -0.167 8.234 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.730 4.707 8.253 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.535 2.164 8.263 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.533 -2.611 8.237 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.859 2.283 8.247 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.881 -2.606 8.256 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.725 1.504 7.204 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.728 -3.343 7.221 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.587 1.523 7.161 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.618 -3.368 7.187 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.467 -0.901 7.210 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.490 3.982 7.188 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.850 -0.875 7.135 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.857 3.965 7.191 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.440 0.869 6.202 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.462 -4.024 6.193 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.910 0.870 6.182 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.911 -4.015 6.188 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.673 -1.576 6.203 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.689 3.313 6.192 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.678 -1.582 6.186 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.684 3.318 6.193 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.494 -2.274 5.010 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.498 2.622 5.000 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.859 -2.275 5.009 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.860 2.621 5.014 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.710 0.175 5.004 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.701 -4.715 5.012 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.646 0.181 5.007 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.648 -4.717 5.017 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.726 -1.557 3.763 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.722 3.336 3.760 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.634 -1.557 3.754 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.633 3.343 3.757 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.448 0.882 3.767 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.449 -4.010 3.759 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.906 0.884 3.756 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.904 -4.014 3.759 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Cyclohexane on cementite vertical lowest minimum AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.974 -0.272 10.340 1.00 0.00 H HETATM 2 H00 NON A 1 0.121 1.755 11.176 1.00 0.00 H HETATM 3 H00 NON A 1 -0.255 -0.556 12.626 1.00 0.00 H HETATM 4 H00 NON A 1 -1.091 3.588 12.279 1.00 0.00 H HETATM 5 H00 NON A 1 -1.668 -0.040 14.567 1.00 0.00 H HETATM 6 H00 NON A 1 -0.228 1.829 13.811 1.00 0.00 H HETATM 7 H00 NON A 1 -2.568 0.321 10.808 1.00 0.00 H HETATM 8 H00 NON A 1 -1.219 2.295 10.195 1.00 0.00 H HETATM 9 H00 NON A 1 -1.812 -1.367 12.423 1.00 0.00 H HETATM 10 H00 NON A 1 -2.631 2.733 12.124 1.00 0.00 H HETATM 11 H00 NON A 1 -2.990 0.514 13.530 1.00 0.00 H HETATM 12 H00 NON A 1 -1.744 2.467 14.448 1.00 0.00 H HETATM 13 C00 NON A 1 2.064 0.601 8.104 1.00 0.00 C HETATM 14 C00 NON A 1 2.072 -4.294 8.098 1.00 0.00 C HETATM 15 C00 NON A 1 -2.279 0.607 8.017 1.00 0.00 C HETATM 16 C00 NON A 1 -2.292 -4.293 8.091 1.00 0.00 C HETATM 17 C00 NON A 1 0.225 -1.864 8.090 1.00 0.00 C HETATM 18 C00 NON A 1 0.219 3.044 8.067 1.00 0.00 C HETATM 19 C00 NON A 1 -4.129 -1.855 8.106 1.00 0.00 C HETATM 20 C00 NON A 1 -4.132 3.035 8.106 1.00 0.00 C HETATM 21 C00 NON A 1 -0.267 1.869 4.918 1.00 0.00 C HETATM 22 C00 NON A 1 -0.268 -3.027 4.928 1.00 0.00 C HETATM 23 C00 NON A 1 4.087 1.869 4.940 1.00 0.00 C HETATM 24 C00 NON A 1 4.086 -3.026 4.936 1.00 0.00 C HETATM 25 C00 NON A 1 -1.880 -0.595 4.976 1.00 0.00 C HETATM 26 C00 NON A 1 -1.880 4.304 4.974 1.00 0.00 C HETATM 27 C00 NON A 1 2.478 -0.592 4.977 1.00 0.00 C HETATM 28 C00 NON A 1 2.476 4.304 4.979 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -1.511 0.326 11.117 1.00 0.00 C HETATM 62 C00 NON A 1 -0.981 1.754 11.145 1.00 0.00 C HETATM 63 C00 NON A 1 -1.332 -0.378 12.459 1.00 0.00 C HETATM 64 C00 NON A 1 -1.891 0.458 13.612 1.00 0.00 C HETATM 65 C00 NON A 1 -1.549 2.588 12.288 1.00 0.00 C HETATM 66 C00 NON A 1 -1.316 1.881 13.620 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.605 -0.188 8.252 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.603 4.721 8.245 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.750 -0.177 8.248 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.752 4.715 8.254 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.486 2.288 8.243 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.476 -2.622 8.247 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.885 2.275 8.255 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.884 -2.616 8.254 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.759 1.525 7.195 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.761 -3.370 7.196 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.609 1.534 7.179 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.600 -3.365 7.195 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.513 -0.913 7.188 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.517 3.984 7.179 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.847 -0.922 7.169 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.848 3.984 7.183 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.436 0.875 6.184 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.443 -4.019 6.191 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.912 0.874 6.195 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.917 -4.019 6.195 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.659 -1.583 6.192 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.660 3.317 6.189 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.693 -1.578 6.195 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.692 3.318 6.194 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.503 -2.274 5.010 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.503 2.621 5.010 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.855 -2.276 5.008 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.854 2.622 5.007 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.716 0.181 5.013 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.714 -4.714 5.011 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.644 0.178 5.006 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.643 -4.714 5.012 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.721 -1.555 3.756 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.720 3.342 3.754 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.635 -1.556 3.758 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.635 3.340 3.758 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.450 0.880 3.757 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.450 -4.013 3.759 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.908 0.883 3.762 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.908 -4.014 3.761 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Cyclohexane on cementite vertical dissociated AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.204 -0.855 10.101 1.00 0.00 H HETATM 2 H00 NON A 1 0.128 1.338 10.420 1.00 0.00 H HETATM 3 H00 NON A 1 -0.263 -0.367 12.323 1.00 0.00 H HETATM 4 H00 NON A 1 -1.153 3.474 10.752 1.00 0.00 H HETATM 5 H00 NON A 1 -1.636 0.738 14.060 1.00 0.00 H HETATM 6 H00 NON A 1 -0.292 2.334 12.749 1.00 0.00 H HETATM 7 H00 NON A 1 -2.665 0.056 10.455 1.00 0.00 H HETATM 8 H00 NON A 1 -1.820 -1.199 12.425 1.00 0.00 H HETATM 9 H00 NON A 1 -2.666 2.564 10.802 1.00 0.00 H HETATM 10 H00 NON A 1 -2.996 0.894 12.947 1.00 0.00 H HETATM 11 H00 NON A 1 -1.853 3.073 13.101 1.00 0.00 H HETATM 12 H00 NON A 1 0.979 2.961 9.561 1.00 0.00 H HETATM 13 C00 NON A 1 2.070 0.612 8.091 1.00 0.00 C HETATM 14 C00 NON A 1 2.075 -4.295 8.078 1.00 0.00 C HETATM 15 C00 NON A 1 -2.263 0.628 7.953 1.00 0.00 C HETATM 16 C00 NON A 1 -2.263 -4.328 8.083 1.00 0.00 C HETATM 17 C00 NON A 1 0.221 -1.857 8.078 1.00 0.00 C HETATM 18 C00 NON A 1 0.567 2.998 8.520 1.00 0.00 C HETATM 19 C00 NON A 1 -4.130 -1.849 8.098 1.00 0.00 C HETATM 20 C00 NON A 1 -4.182 3.040 8.100 1.00 0.00 C HETATM 21 C00 NON A 1 -0.267 1.869 4.918 1.00 0.00 C HETATM 22 C00 NON A 1 -0.268 -3.027 4.928 1.00 0.00 C HETATM 23 C00 NON A 1 4.087 1.869 4.940 1.00 0.00 C HETATM 24 C00 NON A 1 4.086 -3.026 4.936 1.00 0.00 C HETATM 25 C00 NON A 1 -1.880 -0.595 4.976 1.00 0.00 C HETATM 26 C00 NON A 1 -1.880 4.304 4.974 1.00 0.00 C HETATM 27 C00 NON A 1 2.478 -0.592 4.977 1.00 0.00 C HETATM 28 C00 NON A 1 2.476 4.304 4.979 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -1.584 0.042 10.664 1.00 0.00 C HETATM 62 C00 NON A 1 -0.957 1.358 10.223 1.00 0.00 C HETATM 63 C00 NON A 1 -1.345 -0.246 12.148 1.00 0.00 C HETATM 64 C00 NON A 1 -1.894 0.900 13.002 1.00 0.00 C HETATM 65 C00 NON A 1 -1.587 2.497 11.022 1.00 0.00 C HETATM 66 C00 NON A 1 -1.371 2.262 12.533 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.602 -0.172 8.334 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.567 4.622 8.217 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.752 -0.171 8.252 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.751 4.725 8.253 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.310 2.207 8.324 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.468 -2.645 8.232 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.832 2.303 8.261 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.878 -2.610 8.250 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.755 1.581 7.181 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.754 -3.378 7.193 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.608 1.550 7.185 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.592 -3.376 7.208 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.496 -0.889 7.193 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.492 3.978 7.148 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.842 -0.923 7.152 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.829 3.943 7.221 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.436 0.875 6.184 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.443 -4.019 6.191 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.912 0.874 6.195 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.917 -4.019 6.195 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.659 -1.583 6.192 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.660 3.317 6.189 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.693 -1.578 6.195 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.692 3.318 6.194 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.503 -2.274 5.010 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.503 2.621 5.010 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.855 -2.276 5.008 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.854 2.622 5.007 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.716 0.181 5.013 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.714 -4.714 5.011 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.644 0.178 5.006 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.643 -4.714 5.012 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.721 -1.555 3.756 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.720 3.342 3.754 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.635 -1.556 3.758 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.635 3.340 3.758 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.450 0.880 3.757 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.450 -4.013 3.759 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.908 0.883 3.762 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.908 -4.014 3.761 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Cyclohexane on cementite configuration cy-S-3 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.738 -2.767 13.341 1.00 0.00 H HETATM 2 H00 NON A 1 -0.117 -2.346 11.189 1.00 0.00 H HETATM 3 H00 NON A 1 -0.917 -0.953 14.695 1.00 0.00 H HETATM 4 H00 NON A 1 0.070 -0.042 10.907 1.00 0.00 H HETATM 5 H00 NON A 1 -0.239 0.774 13.220 1.00 0.00 H HETATM 6 H00 NON A 1 -1.654 1.625 11.341 1.00 0.00 H HETATM 7 H00 NON A 1 -2.420 -2.592 12.916 1.00 0.00 H HETATM 8 H00 NON A 1 -1.819 -2.355 10.779 1.00 0.00 H HETATM 9 H00 NON A 1 -2.602 -0.815 14.245 1.00 0.00 H HETATM 10 H00 NON A 1 -1.415 -0.352 9.921 1.00 0.00 H HETATM 11 H00 NON A 1 -1.806 1.325 13.820 1.00 0.00 H HETATM 12 H00 NON A 1 -2.865 0.383 11.685 1.00 0.00 H HETATM 13 C00 NON A 1 2.065 0.595 8.104 1.00 0.00 C HETATM 14 C00 NON A 1 2.068 -4.296 8.101 1.00 0.00 C HETATM 15 C00 NON A 1 -2.281 0.608 8.030 1.00 0.00 C HETATM 16 C00 NON A 1 -2.296 -4.303 8.089 1.00 0.00 C HETATM 17 C00 NON A 1 0.214 -1.861 8.066 1.00 0.00 C HETATM 18 C00 NON A 1 0.222 3.034 8.104 1.00 0.00 C HETATM 19 C00 NON A 1 -4.128 -1.861 8.110 1.00 0.00 C HETATM 20 C00 NON A 1 -4.138 3.032 8.104 1.00 0.00 C HETATM 21 C00 NON A 1 -0.269 1.865 4.935 1.00 0.00 C HETATM 22 C00 NON A 1 -0.270 -3.031 4.929 1.00 0.00 C HETATM 23 C00 NON A 1 4.086 1.866 4.940 1.00 0.00 C HETATM 24 C00 NON A 1 4.085 -3.030 4.938 1.00 0.00 C HETATM 25 C00 NON A 1 -1.879 -0.596 4.978 1.00 0.00 C HETATM 26 C00 NON A 1 -1.880 4.299 4.976 1.00 0.00 C HETATM 27 C00 NON A 1 2.476 -0.596 4.979 1.00 0.00 C HETATM 28 C00 NON A 1 2.475 4.300 4.980 1.00 0.00 C HETATM 29 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 54 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 55 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 56 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 57 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 58 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 59 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 60 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 61 C00 NON A 1 -1.456 -2.066 12.896 1.00 0.00 C HETATM 62 C00 NON A 1 -1.068 -1.844 11.412 1.00 0.00 C HETATM 63 C00 NON A 1 -1.583 -0.826 13.830 1.00 0.00 C HETATM 64 C00 NON A 1 -1.319 0.551 13.207 1.00 0.00 C HETATM 65 C00 NON A 1 -0.976 -0.384 10.950 1.00 0.00 C HETATM 66 C00 NON A 1 -1.788 0.616 11.760 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.597 -0.178 8.274 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.609 4.711 8.256 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.748 -0.186 8.253 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.748 4.713 8.254 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.485 2.286 8.240 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.483 -2.632 8.238 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.879 2.272 8.257 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.882 -2.619 8.253 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.756 1.526 7.201 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.758 -3.378 7.198 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.612 1.528 7.183 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.604 -3.370 7.197 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.511 -0.913 7.185 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.509 3.979 7.188 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.850 -0.924 7.170 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.852 3.977 7.185 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.441 0.871 6.196 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.445 -4.026 6.192 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.913 0.870 6.197 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.913 -4.024 6.196 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.661 -1.587 6.193 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.663 3.311 6.199 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.692 -1.583 6.196 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.692 3.314 6.197 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.502 -2.278 5.012 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.501 2.617 5.012 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.855 -2.278 5.009 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.854 2.618 5.011 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.714 0.177 5.014 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.712 -4.719 5.013 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.644 0.177 5.010 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.643 -4.718 5.013 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.722 -1.557 3.757 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.720 3.337 3.759 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.634 -1.558 3.759 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.635 3.338 3.760 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.449 0.879 3.763 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.450 -4.017 3.760 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.908 0.880 3.763 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.908 -4.016 3.763 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Cyclohexane on cementite flat stacked configuration cy-S-4 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.581 3.555 12.020 1.00 0.00 H HETATM 2 H00 NON A 1 1.108 2.200 13.204 1.00 0.00 H HETATM 3 H00 NON A 1 -1.571 1.476 12.896 1.00 0.00 H HETATM 4 H00 NON A 1 2.517 0.534 12.035 1.00 0.00 H HETATM 5 H00 NON A 1 -1.637 -0.622 11.573 1.00 0.00 H HETATM 6 H00 NON A 1 0.419 -0.403 13.006 1.00 0.00 H HETATM 7 H00 NON A 1 -0.187 2.782 10.488 1.00 0.00 H HETATM 8 H00 NON A 1 1.862 2.951 11.797 1.00 0.00 H HETATM 9 H00 NON A 1 -2.269 1.795 11.306 1.00 0.00 H HETATM 10 H00 NON A 1 1.698 0.847 10.511 1.00 0.00 H HETATM 11 H00 NON A 1 -0.794 0.167 10.244 1.00 0.00 H HETATM 12 H00 NON A 1 0.796 -1.229 11.488 1.00 0.00 H HETATM 13 H00 NON A 1 -0.584 3.569 16.504 1.00 0.00 H HETATM 14 H00 NON A 1 1.062 2.192 17.743 1.00 0.00 H HETATM 15 H00 NON A 1 -1.549 1.476 17.410 1.00 0.00 H HETATM 16 H00 NON A 1 2.495 0.531 16.591 1.00 0.00 H HETATM 17 H00 NON A 1 -1.655 -0.601 16.084 1.00 0.00 H HETATM 18 H00 NON A 1 0.361 -0.369 17.535 1.00 0.00 H HETATM 19 H00 NON A 1 -0.177 2.764 14.991 1.00 0.00 H HETATM 20 H00 NON A 1 1.855 2.950 16.362 1.00 0.00 H HETATM 21 H00 NON A 1 -2.284 1.819 15.843 1.00 0.00 H HETATM 22 H00 NON A 1 1.695 0.856 15.051 1.00 0.00 H HETATM 23 H00 NON A 1 -0.801 0.160 14.743 1.00 0.00 H HETATM 24 H00 NON A 1 0.776 -1.230 16.052 1.00 0.00 H HETATM 25 C00 NON A 1 2.058 0.603 8.077 1.00 0.00 C HETATM 26 C00 NON A 1 2.055 -4.292 8.094 1.00 0.00 C HETATM 27 C00 NON A 1 -2.300 0.603 8.067 1.00 0.00 C HETATM 28 C00 NON A 1 -2.302 -4.293 8.093 1.00 0.00 C HETATM 29 C00 NON A 1 0.207 -1.855 8.095 1.00 0.00 C HETATM 30 C00 NON A 1 0.206 3.041 8.063 1.00 0.00 C HETATM 31 C00 NON A 1 -4.148 -1.857 8.101 1.00 0.00 C HETATM 32 C00 NON A 1 -4.153 3.036 8.104 1.00 0.00 C HETATM 33 C00 NON A 1 -0.270 1.865 4.946 1.00 0.00 C HETATM 34 C00 NON A 1 -0.280 -3.022 4.954 1.00 0.00 C HETATM 35 C00 NON A 1 4.082 1.870 4.930 1.00 0.00 C HETATM 36 C00 NON A 1 4.085 -3.027 4.928 1.00 0.00 C HETATM 37 C00 NON A 1 -1.882 -0.592 4.983 1.00 0.00 C HETATM 38 C00 NON A 1 -1.887 4.304 4.962 1.00 0.00 C HETATM 39 C00 NON A 1 2.473 -0.593 4.962 1.00 0.00 C HETATM 40 C00 NON A 1 2.469 4.307 4.977 1.00 0.00 C HETATM 41 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 45 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 46 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 47 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 48 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 49 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 52 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 53 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 54 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 55 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 56 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 57 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 60 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 61 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 62 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 63 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 64 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 65 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 66 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 67 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 68 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 69 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 70 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 71 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 72 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 73 C00 NON A 1 -0.265 2.598 11.576 1.00 0.00 C HETATM 74 C00 NON A 1 1.118 2.197 12.100 1.00 0.00 C HETATM 75 C00 NON A 1 -1.331 1.523 11.819 1.00 0.00 C HETATM 76 C00 NON A 1 -0.869 0.137 11.366 1.00 0.00 C HETATM 77 C00 NON A 1 1.543 0.812 11.603 1.00 0.00 C HETATM 78 C00 NON A 1 0.494 -0.259 11.915 1.00 0.00 C HETATM 79 C00 NON A 1 -0.270 2.603 16.080 1.00 0.00 C HETATM 80 C00 NON A 1 1.100 2.199 16.639 1.00 0.00 C HETATM 81 C00 NON A 1 -1.338 1.533 16.328 1.00 0.00 C HETATM 82 C00 NON A 1 -0.888 0.150 15.843 1.00 0.00 C HETATM 83 C00 NON A 1 1.530 0.813 16.143 1.00 0.00 C HETATM 84 C00 NON A 1 0.464 -0.249 16.442 1.00 0.00 C HETATM 85 Fe00 NON A 1 -0.614 -0.173 8.272 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -0.616 4.719 8.248 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.738 -0.179 8.245 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 3.733 4.717 8.253 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.493 2.283 8.241 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.489 -2.619 8.253 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.864 2.279 8.247 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.867 -2.615 8.251 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.748 1.528 7.175 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 0.745 -3.366 7.196 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.614 1.531 7.190 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -3.613 -3.365 7.197 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.497 -0.913 7.187 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.502 3.987 7.172 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.859 -0.917 7.181 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.863 3.983 7.194 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.440 0.869 6.202 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -1.462 -4.024 6.193 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.910 0.870 6.182 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 2.911 -4.015 6.188 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.673 -1.576 6.203 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.689 3.313 6.192 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.678 -1.582 6.186 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.684 3.318 6.193 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 1.494 -2.274 5.010 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.498 2.622 5.000 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -2.859 -2.275 5.009 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.860 2.621 5.014 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.710 0.175 5.004 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.701 -4.715 5.012 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.646 0.181 5.007 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.648 -4.717 5.017 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -0.726 -1.557 3.763 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.722 3.336 3.760 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 3.634 -1.557 3.754 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.633 3.343 3.757 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.448 0.882 3.767 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.449 -4.010 3.759 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.906 0.884 3.756 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.904 -4.014 3.759 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 212 NON A 1 END HEADER UNKNOWN TITLE Cyclohexane on cementite flat stacked AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.896 3.391 11.910 1.00 0.00 H HETATM 2 H00 NON A 1 1.004 2.283 13.036 1.00 0.00 H HETATM 3 H00 NON A 1 -1.534 1.216 12.890 1.00 0.00 H HETATM 4 H00 NON A 1 2.560 0.788 11.812 1.00 0.00 H HETATM 5 H00 NON A 1 -1.430 -0.895 11.561 1.00 0.00 H HETATM 6 H00 NON A 1 0.673 -0.426 12.847 1.00 0.00 H HETATM 7 H00 NON A 1 -0.476 2.635 10.381 1.00 0.00 H HETATM 8 H00 NON A 1 1.593 3.109 11.591 1.00 0.00 H HETATM 9 H00 NON A 1 -2.376 1.431 11.353 1.00 0.00 H HETATM 10 H00 NON A 1 1.648 1.008 10.325 1.00 0.00 H HETATM 11 H00 NON A 1 -0.801 0.005 10.188 1.00 0.00 H HETATM 12 H00 NON A 1 1.064 -1.163 11.290 1.00 0.00 H HETATM 13 H00 NON A 1 -1.664 3.119 16.092 1.00 0.00 H HETATM 14 H00 NON A 1 0.377 2.712 17.416 1.00 0.00 H HETATM 15 H00 NON A 1 -1.613 0.922 17.243 1.00 0.00 H HETATM 16 H00 NON A 1 2.419 1.739 16.442 1.00 0.00 H HETATM 17 H00 NON A 1 -0.799 -1.118 16.091 1.00 0.00 H HETATM 18 H00 NON A 1 0.934 0.029 17.413 1.00 0.00 H HETATM 19 H00 NON A 1 -0.925 2.417 14.654 1.00 0.00 H HETATM 20 H00 NON A 1 0.795 3.613 15.961 1.00 0.00 H HETATM 21 H00 NON A 1 -2.430 0.750 15.692 1.00 0.00 H HETATM 22 H00 NON A 1 1.653 1.579 14.865 1.00 0.00 H HETATM 23 H00 NON A 1 -0.393 -0.184 14.656 1.00 0.00 H HETATM 24 H00 NON A 1 1.662 -0.620 15.943 1.00 0.00 H HETATM 25 C00 NON A 1 2.061 0.602 8.063 1.00 0.00 C HETATM 26 C00 NON A 1 2.056 -4.292 8.094 1.00 0.00 C HETATM 27 C00 NON A 1 -2.298 0.603 8.067 1.00 0.00 C HETATM 28 C00 NON A 1 -2.302 -4.293 8.094 1.00 0.00 C HETATM 29 C00 NON A 1 0.209 -1.857 8.091 1.00 0.00 C HETATM 30 C00 NON A 1 0.210 3.042 8.056 1.00 0.00 C HETATM 31 C00 NON A 1 -4.146 -1.858 8.103 1.00 0.00 C HETATM 32 C00 NON A 1 -4.152 3.036 8.106 1.00 0.00 C HETATM 33 C00 NON A 1 -0.270 1.865 4.946 1.00 0.00 C HETATM 34 C00 NON A 1 -0.280 -3.022 4.954 1.00 0.00 C HETATM 35 C00 NON A 1 4.082 1.870 4.930 1.00 0.00 C HETATM 36 C00 NON A 1 4.085 -3.027 4.928 1.00 0.00 C HETATM 37 C00 NON A 1 -1.882 -0.592 4.983 1.00 0.00 C HETATM 38 C00 NON A 1 -1.887 4.304 4.962 1.00 0.00 C HETATM 39 C00 NON A 1 2.473 -0.593 4.962 1.00 0.00 C HETATM 40 C00 NON A 1 2.469 4.307 4.977 1.00 0.00 C HETATM 41 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 45 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 46 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 47 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 48 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 49 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 52 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 53 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 54 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 55 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 56 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 57 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 60 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 61 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 62 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 63 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 64 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 65 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 66 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 67 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 68 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 69 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 70 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 71 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 72 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 73 C00 NON A 1 -0.476 2.469 11.479 1.00 0.00 C HETATM 74 C00 NON A 1 0.970 2.267 11.934 1.00 0.00 C HETATM 75 C00 NON A 1 -1.379 1.278 11.799 1.00 0.00 C HETATM 76 C00 NON A 1 -0.786 -0.039 11.311 1.00 0.00 C HETATM 77 C00 NON A 1 1.542 0.949 11.420 1.00 0.00 C HETATM 78 C00 NON A 1 0.656 -0.254 11.757 1.00 0.00 C HETATM 79 C00 NON A 1 -0.956 2.347 15.756 1.00 0.00 C HETATM 80 C00 NON A 1 0.443 2.632 16.317 1.00 0.00 C HETATM 81 C00 NON A 1 -1.451 0.957 16.152 1.00 0.00 C HETATM 82 C00 NON A 1 -0.447 -0.130 15.758 1.00 0.00 C HETATM 83 C00 NON A 1 1.454 1.540 15.950 1.00 0.00 C HETATM 84 C00 NON A 1 0.956 0.138 16.315 1.00 0.00 C HETATM 85 Fe00 NON A 1 -0.613 -0.176 8.260 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -0.613 4.720 8.244 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.740 -0.180 8.242 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 3.733 4.717 8.254 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.487 2.282 8.250 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.488 -2.620 8.252 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.864 2.278 8.243 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.868 -2.615 8.250 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.748 1.528 7.169 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 0.746 -3.367 7.195 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.612 1.532 7.192 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -3.612 -3.366 7.197 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.499 -0.916 7.182 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.505 3.988 7.170 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.859 -0.917 7.181 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.861 3.982 7.196 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.440 0.869 6.202 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -1.462 -4.024 6.193 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.910 0.870 6.182 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 2.911 -4.015 6.188 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.673 -1.576 6.203 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.689 3.313 6.192 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.678 -1.582 6.186 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.684 3.318 6.193 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 1.494 -2.274 5.010 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.498 2.622 5.000 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -2.859 -2.275 5.009 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.860 2.621 5.014 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.710 0.175 5.004 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.701 -4.715 5.012 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.646 0.181 5.007 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.648 -4.717 5.017 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -0.726 -1.557 3.763 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.722 3.336 3.760 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 3.634 -1.557 3.754 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.633 3.343 3.757 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.448 0.882 3.767 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.449 -4.010 3.759 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.906 0.884 3.756 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.904 -4.014 3.759 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 212 NON A 1 END HEADER UNKNOWN TITLE Cyclohexane on cementite flat stacked dissociated AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.062 3.219 11.958 1.00 0.00 H HETATM 2 H00 NON A 1 0.763 1.992 12.985 1.00 0.00 H HETATM 3 H00 NON A 1 -1.531 0.801 12.302 1.00 0.00 H HETATM 4 H00 NON A 1 2.474 0.753 11.764 1.00 0.00 H HETATM 5 H00 NON A 1 -1.328 -0.846 10.543 1.00 0.00 H HETATM 6 H00 NON A 1 0.543 -0.703 12.037 1.00 0.00 H HETATM 7 H00 NON A 1 -0.463 2.887 10.336 1.00 0.00 H HETATM 8 H00 NON A 1 1.475 3.096 11.809 1.00 0.00 H HETATM 9 H00 NON A 1 -2.381 1.419 10.895 1.00 0.00 H HETATM 10 H00 NON A 1 1.895 1.350 10.223 1.00 0.00 H HETATM 11 H00 NON A 1 1.222 -0.970 10.436 1.00 0.00 H HETATM 12 H00 NON A 1 -1.657 3.114 16.080 1.00 0.00 H HETATM 13 H00 NON A 1 0.379 2.714 17.411 1.00 0.00 H HETATM 14 H00 NON A 1 -1.590 0.919 17.238 1.00 0.00 H HETATM 15 H00 NON A 1 2.430 1.748 16.443 1.00 0.00 H HETATM 16 H00 NON A 1 -0.780 -1.119 16.077 1.00 0.00 H HETATM 17 H00 NON A 1 0.937 0.040 17.411 1.00 0.00 H HETATM 18 H00 NON A 1 -0.916 2.409 14.643 1.00 0.00 H HETATM 19 H00 NON A 1 0.801 3.617 15.957 1.00 0.00 H HETATM 20 H00 NON A 1 -2.415 0.745 15.690 1.00 0.00 H HETATM 21 H00 NON A 1 1.667 1.588 14.863 1.00 0.00 H HETATM 22 H00 NON A 1 -0.370 -0.179 14.643 1.00 0.00 H HETATM 23 H00 NON A 1 1.679 -0.616 15.952 1.00 0.00 H HETATM 24 H00 NON A 1 -3.098 0.370 9.520 1.00 0.00 H HETATM 25 C00 NON A 1 2.104 0.601 8.035 1.00 0.00 C HETATM 26 C00 NON A 1 2.049 -4.279 8.096 1.00 0.00 C HETATM 27 C00 NON A 1 -2.665 0.482 8.498 1.00 0.00 C HETATM 28 C00 NON A 1 -2.317 -4.302 8.092 1.00 0.00 C HETATM 29 C00 NON A 1 0.120 -1.786 8.068 1.00 0.00 C HETATM 30 C00 NON A 1 0.143 3.032 8.017 1.00 0.00 C HETATM 31 C00 NON A 1 -4.135 -1.856 8.067 1.00 0.00 C HETATM 32 C00 NON A 1 -4.166 3.027 8.089 1.00 0.00 C HETATM 33 C00 NON A 1 -0.270 1.865 4.946 1.00 0.00 C HETATM 34 C00 NON A 1 -0.280 -3.022 4.954 1.00 0.00 C HETATM 35 C00 NON A 1 4.082 1.870 4.930 1.00 0.00 C HETATM 36 C00 NON A 1 4.085 -3.027 4.928 1.00 0.00 C HETATM 37 C00 NON A 1 -1.882 -0.592 4.983 1.00 0.00 C HETATM 38 C00 NON A 1 -1.887 4.304 4.962 1.00 0.00 C HETATM 39 C00 NON A 1 2.473 -0.593 4.962 1.00 0.00 C HETATM 40 C00 NON A 1 2.469 4.307 4.977 1.00 0.00 C HETATM 41 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 45 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 46 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 47 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 48 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 49 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 52 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 53 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 54 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 55 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 56 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 57 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 60 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 61 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 62 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 63 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 64 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 65 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 66 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 67 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 68 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 69 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 70 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 71 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 72 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 73 C00 NON A 1 -0.545 2.456 11.354 1.00 0.00 C HETATM 74 C00 NON A 1 0.852 2.194 11.907 1.00 0.00 C HETATM 75 C00 NON A 1 -1.374 1.182 11.271 1.00 0.00 C HETATM 76 C00 NON A 1 -0.701 0.065 10.476 1.00 0.00 C HETATM 77 C00 NON A 1 1.553 1.019 11.220 1.00 0.00 C HETATM 78 C00 NON A 1 0.684 -0.227 11.042 1.00 0.00 C HETATM 79 C00 NON A 1 -0.945 2.344 15.746 1.00 0.00 C HETATM 80 C00 NON A 1 0.450 2.635 16.312 1.00 0.00 C HETATM 81 C00 NON A 1 -1.434 0.954 16.145 1.00 0.00 C HETATM 82 C00 NON A 1 -0.430 -0.129 15.746 1.00 0.00 C HETATM 83 C00 NON A 1 1.468 1.546 15.948 1.00 0.00 C HETATM 84 C00 NON A 1 0.969 0.143 16.312 1.00 0.00 C HETATM 85 Fe00 NON A 1 -0.752 -0.131 8.404 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -0.627 4.716 8.256 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.791 -0.162 8.235 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 3.726 4.713 8.254 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.528 2.172 8.255 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.534 -2.611 8.238 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.849 2.285 8.253 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.875 -2.604 8.255 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.723 1.501 7.199 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 0.727 -3.345 7.217 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.583 1.527 7.174 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -3.619 -3.370 7.186 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.469 -0.902 7.201 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.490 3.984 7.186 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.849 -0.872 7.132 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.862 3.968 7.194 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.440 0.869 6.202 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -1.462 -4.024 6.193 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.910 0.870 6.182 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 2.911 -4.015 6.188 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.673 -1.576 6.203 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.689 3.313 6.192 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.678 -1.582 6.186 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.684 3.318 6.193 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 1.494 -2.274 5.010 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.498 2.622 5.000 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -2.859 -2.275 5.009 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.860 2.621 5.014 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.710 0.175 5.004 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.701 -4.715 5.012 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.646 0.181 5.007 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.648 -4.717 5.017 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -0.726 -1.557 3.763 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.722 3.336 3.760 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 3.634 -1.557 3.754 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.633 3.343 3.757 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.448 0.882 3.767 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.449 -4.010 3.759 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.906 0.884 3.756 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.904 -4.014 3.759 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 212 NON A 1 END HEADER UNKNOWN TITLE Cyclohexane on cementite vertical stacked AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.962 -0.292 10.401 1.00 0.00 H HETATM 2 H00 NON A 1 0.103 1.748 11.178 1.00 0.00 H HETATM 3 H00 NON A 1 -0.236 -0.579 12.684 1.00 0.00 H HETATM 4 H00 NON A 1 -1.050 3.568 12.317 1.00 0.00 H HETATM 5 H00 NON A 1 -1.650 -0.034 14.639 1.00 0.00 H HETATM 6 H00 NON A 1 -0.246 1.862 13.905 1.00 0.00 H HETATM 7 H00 NON A 1 -2.559 0.261 10.872 1.00 0.00 H HETATM 8 H00 NON A 1 -1.281 2.250 10.230 1.00 0.00 H HETATM 9 H00 NON A 1 -1.792 -1.387 12.503 1.00 0.00 H HETATM 10 H00 NON A 1 -2.612 2.768 12.177 1.00 0.00 H HETATM 11 H00 NON A 1 -2.966 0.487 13.589 1.00 0.00 H HETATM 12 H00 NON A 1 -1.797 2.469 14.480 1.00 0.00 H HETATM 13 H00 NON A 1 3.513 -0.296 10.377 1.00 0.00 H HETATM 14 H00 NON A 1 4.608 1.735 11.168 1.00 0.00 H HETATM 15 H00 NON A 1 4.247 -0.601 12.660 1.00 0.00 H HETATM 16 H00 NON A 1 3.434 3.574 12.291 1.00 0.00 H HETATM 17 H00 NON A 1 2.828 -0.031 14.614 1.00 0.00 H HETATM 18 H00 NON A 1 4.234 1.878 13.903 1.00 0.00 H HETATM 19 H00 NON A 1 1.926 0.284 10.867 1.00 0.00 H HETATM 20 H00 NON A 1 3.244 2.249 10.212 1.00 0.00 H HETATM 21 H00 NON A 1 2.679 -1.384 12.475 1.00 0.00 H HETATM 22 H00 NON A 1 1.883 2.753 12.137 1.00 0.00 H HETATM 23 H00 NON A 1 1.521 0.493 13.553 1.00 0.00 H HETATM 24 H00 NON A 1 2.668 2.466 14.452 1.00 0.00 H HETATM 25 C00 NON A 1 2.067 0.605 8.056 1.00 0.00 C HETATM 26 C00 NON A 1 2.068 -4.294 8.097 1.00 0.00 C HETATM 27 C00 NON A 1 -2.287 0.606 8.041 1.00 0.00 C HETATM 28 C00 NON A 1 -2.290 -4.294 8.096 1.00 0.00 C HETATM 29 C00 NON A 1 0.226 -1.863 8.099 1.00 0.00 C HETATM 30 C00 NON A 1 0.219 3.043 8.080 1.00 0.00 C HETATM 31 C00 NON A 1 -4.128 -1.861 8.096 1.00 0.00 C HETATM 32 C00 NON A 1 -4.135 3.042 8.074 1.00 0.00 C HETATM 33 C00 NON A 1 -0.267 1.869 4.918 1.00 0.00 C HETATM 34 C00 NON A 1 -0.268 -3.027 4.928 1.00 0.00 C HETATM 35 C00 NON A 1 4.087 1.869 4.940 1.00 0.00 C HETATM 36 C00 NON A 1 4.086 -3.026 4.936 1.00 0.00 C HETATM 37 C00 NON A 1 -1.880 -0.595 4.976 1.00 0.00 C HETATM 38 C00 NON A 1 -1.880 4.304 4.974 1.00 0.00 C HETATM 39 C00 NON A 1 2.478 -0.592 4.977 1.00 0.00 C HETATM 40 C00 NON A 1 2.476 4.304 4.979 1.00 0.00 C HETATM 41 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 45 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 46 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 47 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 48 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 49 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 52 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 53 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 54 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 55 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 56 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 57 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 60 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 61 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 62 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 63 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 64 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 65 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 66 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 67 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 68 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 69 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 70 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 71 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 72 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 73 C00 NON A 1 -1.504 0.295 11.180 1.00 0.00 C HETATM 74 C00 NON A 1 -0.999 1.734 11.182 1.00 0.00 C HETATM 75 C00 NON A 1 -1.313 -0.396 12.524 1.00 0.00 C HETATM 76 C00 NON A 1 -1.870 0.450 13.676 1.00 0.00 C HETATM 77 C00 NON A 1 -1.537 2.581 12.329 1.00 0.00 C HETATM 78 C00 NON A 1 -1.325 1.885 13.676 1.00 0.00 C HETATM 79 C00 NON A 1 2.988 0.299 11.162 1.00 0.00 C HETATM 80 C00 NON A 1 3.508 1.731 11.166 1.00 0.00 C HETATM 81 C00 NON A 1 3.176 -0.402 12.500 1.00 0.00 C HETATM 82 C00 NON A 1 2.620 0.452 13.647 1.00 0.00 C HETATM 83 C00 NON A 1 2.961 2.580 12.305 1.00 0.00 C HETATM 84 C00 NON A 1 3.161 1.889 13.654 1.00 0.00 C HETATM 85 Fe00 NON A 1 -0.607 -0.188 8.242 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -0.605 4.720 8.246 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.752 -0.186 8.246 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 3.753 4.720 8.249 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.485 2.285 8.241 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.473 -2.621 8.246 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.873 2.286 8.247 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.884 -2.621 8.249 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.750 1.530 7.188 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 0.760 -3.369 7.197 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.607 1.530 7.176 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -3.597 -3.368 7.196 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.510 -0.919 7.184 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.514 3.987 7.180 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.846 -0.919 7.175 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.841 3.987 7.177 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.436 0.875 6.184 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -1.443 -4.019 6.191 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.912 0.874 6.195 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 2.917 -4.019 6.195 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.659 -1.583 6.192 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.660 3.317 6.189 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.693 -1.578 6.195 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.692 3.318 6.194 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 1.503 -2.274 5.010 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.503 2.621 5.010 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -2.855 -2.276 5.008 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.854 2.622 5.007 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.716 0.181 5.013 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.714 -4.714 5.011 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.644 0.178 5.006 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.643 -4.714 5.012 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -0.721 -1.555 3.756 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.720 3.342 3.754 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 3.635 -1.556 3.758 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.635 3.340 3.758 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.450 0.880 3.757 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.450 -4.013 3.759 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.908 0.883 3.762 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.908 -4.014 3.761 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 212 NON A 1 END HEADER UNKNOWN TITLE Cyclohexane on cementite vertical double dissociated AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -0.769 -0.528 10.157 1.00 0.00 H HETATM 2 H00 NON A 1 0.285 1.745 10.441 1.00 0.00 H HETATM 3 H00 NON A 1 0.147 -0.207 12.385 1.00 0.00 H HETATM 4 H00 NON A 1 -0.995 3.694 11.191 1.00 0.00 H HETATM 5 H00 NON A 1 -1.255 0.641 14.246 1.00 0.00 H HETATM 6 H00 NON A 1 -0.086 2.426 13.078 1.00 0.00 H HETATM 7 H00 NON A 1 -2.330 0.132 10.635 1.00 0.00 H HETATM 8 H00 NON A 1 -1.344 -1.148 12.427 1.00 0.00 H HETATM 9 H00 NON A 1 -2.494 2.784 11.218 1.00 0.00 H HETATM 10 H00 NON A 1 -2.651 0.756 13.180 1.00 0.00 H HETATM 11 H00 NON A 1 -1.693 3.007 13.520 1.00 0.00 H HETATM 12 H00 NON A 1 3.494 -0.336 10.462 1.00 0.00 H HETATM 13 H00 NON A 1 4.592 1.714 11.186 1.00 0.00 H HETATM 14 H00 NON A 1 4.265 -0.571 12.777 1.00 0.00 H HETATM 15 H00 NON A 1 3.452 3.562 12.311 1.00 0.00 H HETATM 16 H00 NON A 1 2.891 0.006 14.722 1.00 0.00 H HETATM 17 H00 NON A 1 4.277 1.886 13.927 1.00 0.00 H HETATM 18 H00 NON A 1 1.919 0.245 10.972 1.00 0.00 H HETATM 19 H00 NON A 1 3.195 2.193 10.245 1.00 0.00 H HETATM 20 H00 NON A 1 2.706 -1.380 12.617 1.00 0.00 H HETATM 21 H00 NON A 1 1.893 2.749 12.198 1.00 0.00 H HETATM 22 H00 NON A 1 1.546 0.514 13.707 1.00 0.00 H HETATM 23 H00 NON A 1 2.736 2.520 14.504 1.00 0.00 H HETATM 24 H00 NON A 1 -2.653 1.135 9.047 1.00 0.00 H HETATM 25 C00 NON A 1 2.056 0.601 8.056 1.00 0.00 C HETATM 26 C00 NON A 1 2.064 -4.297 8.100 1.00 0.00 C HETATM 27 C00 NON A 1 -2.299 0.613 8.066 1.00 0.00 C HETATM 28 C00 NON A 1 -2.293 -4.303 8.099 1.00 0.00 C HETATM 29 C00 NON A 1 0.229 -1.870 8.083 1.00 0.00 C HETATM 30 C00 NON A 1 0.229 3.040 8.072 1.00 0.00 C HETATM 31 C00 NON A 1 -4.124 -1.855 8.098 1.00 0.00 C HETATM 32 C00 NON A 1 -4.182 3.054 8.057 1.00 0.00 C HETATM 33 C00 NON A 1 -0.267 1.869 4.918 1.00 0.00 C HETATM 34 C00 NON A 1 -0.268 -3.027 4.928 1.00 0.00 C HETATM 35 C00 NON A 1 4.087 1.869 4.940 1.00 0.00 C HETATM 36 C00 NON A 1 4.086 -3.026 4.936 1.00 0.00 C HETATM 37 C00 NON A 1 -1.880 -0.595 4.976 1.00 0.00 C HETATM 38 C00 NON A 1 -1.880 4.304 4.974 1.00 0.00 C HETATM 39 C00 NON A 1 2.478 -0.592 4.977 1.00 0.00 C HETATM 40 C00 NON A 1 2.476 4.304 4.979 1.00 0.00 C HETATM 41 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 42 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 43 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 44 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 45 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 46 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 47 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 48 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 49 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 50 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 51 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 52 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 53 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 54 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 55 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 56 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 57 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 58 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 59 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 60 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 61 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 62 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 63 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 64 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 65 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 66 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 67 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 68 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 69 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 70 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 71 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 72 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 73 C00 NON A 1 -1.245 0.263 10.799 1.00 0.00 C HETATM 74 C00 NON A 1 -0.812 1.681 10.422 1.00 0.00 C HETATM 75 C00 NON A 1 -0.941 -0.139 12.243 1.00 0.00 C HETATM 76 C00 NON A 1 -1.554 0.865 13.210 1.00 0.00 C HETATM 77 C00 NON A 1 -1.408 2.693 11.388 1.00 0.00 C HETATM 78 C00 NON A 1 -1.159 2.302 12.862 1.00 0.00 C HETATM 79 C00 NON A 1 2.985 0.271 11.246 1.00 0.00 C HETATM 80 C00 NON A 1 3.494 1.707 11.206 1.00 0.00 C HETATM 81 C00 NON A 1 3.189 -0.390 12.613 1.00 0.00 C HETATM 82 C00 NON A 1 2.646 0.476 13.757 1.00 0.00 C HETATM 83 C00 NON A 1 2.971 2.572 12.347 1.00 0.00 C HETATM 84 C00 NON A 1 3.196 1.908 13.713 1.00 0.00 C HETATM 85 Fe00 NON A 1 -0.579 -0.197 8.244 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -0.601 4.720 8.243 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.745 -0.187 8.221 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 3.758 4.733 8.250 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.353 2.209 8.485 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.481 -2.625 8.240 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.853 2.279 8.251 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.885 -2.622 8.247 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.750 1.527 7.151 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 0.757 -3.372 7.195 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.619 1.558 7.116 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -3.594 -3.366 7.197 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.511 -0.921 7.171 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.522 3.983 7.179 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.852 -0.910 7.164 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.828 3.961 7.205 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.436 0.875 6.184 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -1.443 -4.019 6.191 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.912 0.874 6.195 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 2.917 -4.019 6.195 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.659 -1.583 6.192 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.660 3.317 6.189 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.693 -1.578 6.195 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.692 3.318 6.194 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 1.503 -2.274 5.010 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.503 2.621 5.010 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -2.855 -2.276 5.008 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.854 2.622 5.007 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.716 0.181 5.013 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.714 -4.714 5.011 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.644 0.178 5.006 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.643 -4.714 5.012 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -0.721 -1.555 3.756 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.720 3.342 3.754 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 3.635 -1.556 3.758 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.635 3.340 3.758 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.450 0.880 3.757 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.450 -4.013 3.759 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.908 0.883 3.762 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.908 -4.014 3.761 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 212 NON A 1 END HEADER UNKNOWN TITLE Naphthalene on cementite flat lowest minimum AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 2.021 3.584 10.621 1.00 0.00 H HETATM 2 H00 NON A 1 4.261 2.544 10.630 1.00 0.00 H HETATM 3 H00 NON A 1 -0.432 3.361 10.837 1.00 0.00 H HETATM 4 H00 NON A 1 4.498 0.073 10.833 1.00 0.00 H HETATM 5 H00 NON A 1 0.003 -1.577 10.676 1.00 0.00 H HETATM 6 H00 NON A 1 -2.479 1.940 10.831 1.00 0.00 H HETATM 7 H00 NON A 1 -2.243 -0.555 10.618 1.00 0.00 H HETATM 8 H00 NON A 1 2.456 -1.366 10.796 1.00 0.00 H HETATM 9 C00 NON A 1 2.060 0.644 7.920 1.00 0.00 C HETATM 10 C00 NON A 1 1.972 -4.294 8.101 1.00 0.00 C HETATM 11 C00 NON A 1 -2.288 0.614 7.959 1.00 0.00 C HETATM 12 C00 NON A 1 -2.394 -4.305 8.105 1.00 0.00 C HETATM 13 C00 NON A 1 0.117 -1.831 8.024 1.00 0.00 C HETATM 14 C00 NON A 1 0.099 3.034 7.951 1.00 0.00 C HETATM 15 C00 NON A 1 -4.253 -1.825 8.099 1.00 0.00 C HETATM 16 C00 NON A 1 -4.263 3.039 8.062 1.00 0.00 C HETATM 17 C00 NON A 1 -0.285 1.863 4.974 1.00 0.00 C HETATM 18 C00 NON A 1 -0.307 -3.025 4.986 1.00 0.00 C HETATM 19 C00 NON A 1 4.067 1.870 4.967 1.00 0.00 C HETATM 20 C00 NON A 1 4.055 -3.024 4.993 1.00 0.00 C HETATM 21 C00 NON A 1 -1.898 -0.593 4.967 1.00 0.00 C HETATM 22 C00 NON A 1 -1.917 4.307 4.896 1.00 0.00 C HETATM 23 C00 NON A 1 2.459 -0.590 4.970 1.00 0.00 C HETATM 24 C00 NON A 1 2.454 4.310 4.968 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.330 4.290 -8.104 1.00 0.00 C HETATM 57 C00 NON A 1 2.113 2.513 10.440 1.00 0.00 C HETATM 58 C00 NON A 1 3.400 1.920 10.411 1.00 0.00 C HETATM 59 C00 NON A 1 0.944 1.711 10.515 1.00 0.00 C HETATM 60 C00 NON A 1 1.084 0.293 10.515 1.00 0.00 C HETATM 61 C00 NON A 1 3.550 0.486 10.498 1.00 0.00 C HETATM 62 C00 NON A 1 2.387 -0.308 10.537 1.00 0.00 C HETATM 63 C00 NON A 1 -1.526 1.519 10.518 1.00 0.00 C HETATM 64 C00 NON A 1 -1.375 0.077 10.454 1.00 0.00 C HETATM 65 C00 NON A 1 -0.360 2.306 10.572 1.00 0.00 C HETATM 66 C00 NON A 1 -0.092 -0.507 10.495 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.697 -0.228 8.459 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.673 4.730 8.231 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.609 -0.196 8.481 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.685 4.752 8.244 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.464 2.230 8.502 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.567 -2.641 8.222 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.813 2.287 8.405 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.770 -2.607 8.265 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.685 1.524 7.102 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.678 -3.361 7.186 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.660 1.531 7.197 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.686 -3.351 7.189 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.435 -0.902 7.123 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.451 3.980 7.179 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.939 -0.912 7.204 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.894 3.948 7.246 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.467 0.853 6.205 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.515 -4.049 6.186 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.900 0.863 6.193 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.850 -4.026 6.198 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.724 -1.574 6.209 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.755 3.318 6.169 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.626 -1.574 6.219 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.629 3.314 6.218 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.468 -2.276 5.006 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.478 2.625 5.003 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.888 -2.272 5.016 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.885 2.623 5.015 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.693 0.170 4.983 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.677 -4.720 5.005 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.661 0.178 5.009 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.687 -4.728 5.032 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.736 -1.562 3.769 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.721 3.329 3.752 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.626 -1.561 3.776 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.628 3.339 3.771 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.454 0.888 3.772 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.455 -3.998 3.751 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.906 0.888 3.765 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.904 -4.008 3.764 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Naphthalene on cementite flat dissociated AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.811 3.461 10.676 1.00 0.00 H HETATM 2 H00 NON A 1 4.138 2.558 10.768 1.00 0.00 H HETATM 3 H00 NON A 1 4.504 0.093 10.845 1.00 0.00 H HETATM 4 H00 NON A 1 0.112 -1.794 10.776 1.00 0.00 H HETATM 5 H00 NON A 1 -2.576 1.577 10.604 1.00 0.00 H HETATM 6 H00 NON A 1 -2.213 -0.909 10.764 1.00 0.00 H HETATM 7 H00 NON A 1 2.546 -1.432 10.910 1.00 0.00 H HETATM 8 H00 NON A 1 2.233 3.697 8.738 1.00 0.00 H HETATM 9 C00 NON A 1 2.069 0.644 7.928 1.00 0.00 C HETATM 10 C00 NON A 1 1.963 -4.244 8.071 1.00 0.00 C HETATM 11 C00 NON A 1 -2.270 0.623 7.945 1.00 0.00 C HETATM 12 C00 NON A 1 -2.405 -4.303 8.104 1.00 0.00 C HETATM 13 C00 NON A 1 0.114 -1.838 8.019 1.00 0.00 C HETATM 14 C00 NON A 1 0.061 3.030 7.921 1.00 0.00 C HETATM 15 C00 NON A 1 -4.241 -1.836 8.107 1.00 0.00 C HETATM 16 C00 NON A 1 -4.240 3.025 8.078 1.00 0.00 C HETATM 17 C00 NON A 1 -0.285 1.863 4.974 1.00 0.00 C HETATM 18 C00 NON A 1 -0.307 -3.025 4.986 1.00 0.00 C HETATM 19 C00 NON A 1 4.067 1.870 4.967 1.00 0.00 C HETATM 20 C00 NON A 1 4.055 -3.024 4.993 1.00 0.00 C HETATM 21 C00 NON A 1 -1.898 -0.593 4.967 1.00 0.00 C HETATM 22 C00 NON A 1 -1.917 4.307 4.896 1.00 0.00 C HETATM 23 C00 NON A 1 2.459 -0.590 4.970 1.00 0.00 C HETATM 24 C00 NON A 1 2.454 4.310 4.968 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.330 4.290 -8.104 1.00 0.00 C HETATM 57 C00 NON A 1 1.998 2.415 10.444 1.00 0.00 C HETATM 58 C00 NON A 1 3.326 1.897 10.470 1.00 0.00 C HETATM 59 C00 NON A 1 0.854 1.553 10.480 1.00 0.00 C HETATM 60 C00 NON A 1 1.075 0.144 10.630 1.00 0.00 C HETATM 61 C00 NON A 1 3.526 0.466 10.552 1.00 0.00 C HETATM 62 C00 NON A 1 2.407 -0.378 10.663 1.00 0.00 C HETATM 63 C00 NON A 1 -1.565 1.182 10.475 1.00 0.00 C HETATM 64 C00 NON A 1 -1.373 -0.241 10.576 1.00 0.00 C HETATM 65 C00 NON A 1 -0.478 2.058 10.314 1.00 0.00 C HETATM 66 C00 NON A 1 -0.055 -0.730 10.614 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.712 -0.262 8.530 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.700 4.717 8.270 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.627 -0.201 8.485 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.655 4.720 8.259 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.430 2.230 8.570 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.579 -2.638 8.215 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.853 2.256 8.460 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.766 -2.591 8.260 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.699 1.526 7.093 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.656 -3.368 7.167 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.654 1.524 7.199 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.706 -3.365 7.200 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.426 -0.894 7.137 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.438 3.987 7.209 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.938 -0.915 7.196 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.902 3.950 7.242 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.467 0.853 6.205 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.515 -4.049 6.186 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.900 0.863 6.193 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.850 -4.026 6.198 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.724 -1.574 6.209 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.755 3.318 6.169 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.626 -1.574 6.219 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.629 3.314 6.218 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.468 -2.276 5.006 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.478 2.625 5.003 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.888 -2.272 5.016 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.885 2.623 5.015 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.693 0.170 4.983 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.677 -4.720 5.005 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.661 0.178 5.009 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.687 -4.728 5.032 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.736 -1.562 3.769 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.721 3.329 3.752 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.626 -1.561 3.776 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.628 3.339 3.771 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.454 0.888 3.772 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.455 -3.998 3.751 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.906 0.888 3.765 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.904 -4.008 3.764 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Naphthalene on cementite configuration nap-S-1 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.317 1.433 11.000 1.00 0.00 H HETATM 2 H00 NON A 1 -0.580 3.787 11.215 1.00 0.00 H HETATM 3 H00 NON A 1 -0.764 -0.997 10.865 1.00 0.00 H HETATM 4 H00 NON A 1 1.837 4.363 11.008 1.00 0.00 H HETATM 5 H00 NON A 1 4.070 0.123 10.793 1.00 0.00 H HETATM 6 H00 NON A 1 0.917 -2.799 10.720 1.00 0.00 H HETATM 7 H00 NON A 1 3.340 -2.253 10.726 1.00 0.00 H HETATM 8 H00 NON A 1 3.523 2.547 10.781 1.00 0.00 H HETATM 9 C00 NON A 1 2.023 0.618 7.903 1.00 0.00 C HETATM 10 C00 NON A 1 2.000 -4.269 8.087 1.00 0.00 C HETATM 11 C00 NON A 1 -2.304 0.604 8.127 1.00 0.00 C HETATM 12 C00 NON A 1 -2.364 -4.292 8.111 1.00 0.00 C HETATM 13 C00 NON A 1 0.126 -1.832 7.957 1.00 0.00 C HETATM 14 C00 NON A 1 0.153 3.059 7.984 1.00 0.00 C HETATM 15 C00 NON A 1 -4.255 -1.844 8.063 1.00 0.00 C HETATM 16 C00 NON A 1 -4.250 3.043 8.109 1.00 0.00 C HETATM 17 C00 NON A 1 -0.287 1.869 4.991 1.00 0.00 C HETATM 18 C00 NON A 1 -0.301 -3.025 4.976 1.00 0.00 C HETATM 19 C00 NON A 1 4.071 1.872 4.923 1.00 0.00 C HETATM 20 C00 NON A 1 4.061 -3.022 4.984 1.00 0.00 C HETATM 21 C00 NON A 1 -1.900 -0.579 4.944 1.00 0.00 C HETATM 22 C00 NON A 1 -1.915 4.309 4.909 1.00 0.00 C HETATM 23 C00 NON A 1 2.455 -0.591 4.988 1.00 0.00 C HETATM 24 C00 NON A 1 2.462 4.317 4.989 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 -0.261 1.686 10.875 1.00 0.00 C HETATM 58 C00 NON A 1 0.157 3.008 11.024 1.00 0.00 C HETATM 59 C00 NON A 1 0.667 0.637 10.674 1.00 0.00 C HETATM 60 C00 NON A 1 2.070 0.958 10.607 1.00 0.00 C HETATM 61 C00 NON A 1 1.511 3.328 10.922 1.00 0.00 C HETATM 62 C00 NON A 1 2.459 2.320 10.688 1.00 0.00 C HETATM 63 C00 NON A 1 1.235 -1.760 10.635 1.00 0.00 C HETATM 64 C00 NON A 1 2.607 -1.477 10.486 1.00 0.00 C HETATM 65 C00 NON A 1 0.273 -0.746 10.631 1.00 0.00 C HETATM 66 C00 NON A 1 3.050 -0.100 10.452 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.604 -0.172 8.353 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.652 4.738 8.226 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.610 -0.194 8.420 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.681 4.742 8.262 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.505 2.281 8.283 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.538 -2.627 8.230 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.764 2.294 8.355 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.764 -2.577 8.381 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.697 1.552 7.086 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.702 -3.358 7.155 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.660 1.523 7.274 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.676 -3.361 7.205 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.446 -0.905 7.063 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.470 4.003 7.142 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.912 -0.894 7.264 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.910 3.974 7.245 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.496 0.867 6.226 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.511 -4.037 6.192 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.931 0.876 6.188 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.873 -4.012 6.205 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.748 -1.571 6.179 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.755 3.329 6.183 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.646 -1.580 6.226 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.661 3.310 6.213 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.476 -2.283 4.977 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.493 2.624 4.973 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.889 -2.262 5.030 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.886 2.624 5.048 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.681 0.172 4.957 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.681 -4.721 4.996 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.658 0.187 5.043 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.675 -4.717 5.034 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.735 -1.562 3.756 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.727 3.327 3.758 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.629 -1.554 3.778 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.632 3.352 3.766 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.458 0.901 3.775 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.457 -3.998 3.755 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.903 0.877 3.764 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.908 -4.007 3.768 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Naphthalene on cementite configuration nap-S-2 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 2.038 3.588 10.560 1.00 0.00 H HETATM 2 H00 NON A 1 4.276 2.547 10.588 1.00 0.00 H HETATM 3 H00 NON A 1 -0.404 3.365 10.781 1.00 0.00 H HETATM 4 H00 NON A 1 4.508 0.094 10.864 1.00 0.00 H HETATM 5 H00 NON A 1 0.016 -1.561 10.709 1.00 0.00 H HETATM 6 H00 NON A 1 -2.456 1.955 10.824 1.00 0.00 H HETATM 7 H00 NON A 1 -2.226 -0.545 10.647 1.00 0.00 H HETATM 8 H00 NON A 1 1.684 3.577 13.693 1.00 0.00 H HETATM 9 H00 NON A 1 3.997 2.744 13.891 1.00 0.00 H HETATM 10 H00 NON A 1 -0.758 3.132 13.637 1.00 0.00 H HETATM 11 H00 NON A 1 4.425 0.314 14.249 1.00 0.00 H HETATM 12 H00 NON A 1 0.123 -1.728 14.261 1.00 0.00 H HETATM 13 H00 NON A 1 -2.628 1.516 13.653 1.00 0.00 H HETATM 14 H00 NON A 1 -2.187 -0.924 13.926 1.00 0.00 H HETATM 15 H00 NON A 1 2.475 -1.352 10.813 1.00 0.00 H HETATM 16 H00 NON A 1 2.539 -1.281 14.402 1.00 0.00 H HETATM 17 C00 NON A 1 2.064 0.643 7.909 1.00 0.00 C HETATM 18 C00 NON A 1 1.966 -4.291 8.099 1.00 0.00 C HETATM 19 C00 NON A 1 -2.288 0.616 7.956 1.00 0.00 C HETATM 20 C00 NON A 1 -2.393 -4.302 8.107 1.00 0.00 C HETATM 21 C00 NON A 1 0.114 -1.823 8.015 1.00 0.00 C HETATM 22 C00 NON A 1 0.100 3.034 7.942 1.00 0.00 C HETATM 23 C00 NON A 1 -4.257 -1.818 8.097 1.00 0.00 C HETATM 24 C00 NON A 1 -4.264 3.043 8.047 1.00 0.00 C HETATM 25 C00 NON A 1 -0.285 1.865 4.974 1.00 0.00 C HETATM 26 C00 NON A 1 -0.307 -3.025 4.983 1.00 0.00 C HETATM 27 C00 NON A 1 4.069 1.872 4.958 1.00 0.00 C HETATM 28 C00 NON A 1 4.055 -3.024 4.991 1.00 0.00 C HETATM 29 C00 NON A 1 -1.899 -0.592 4.961 1.00 0.00 C HETATM 30 C00 NON A 1 -1.917 4.309 4.894 1.00 0.00 C HETATM 31 C00 NON A 1 2.456 -0.591 4.966 1.00 0.00 C HETATM 32 C00 NON A 1 2.454 4.312 4.966 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 2.129 2.518 10.368 1.00 0.00 C HETATM 66 C00 NON A 1 3.419 1.922 10.354 1.00 0.00 C HETATM 67 C00 NON A 1 0.963 1.713 10.469 1.00 0.00 C HETATM 68 C00 NON A 1 1.101 0.299 10.495 1.00 0.00 C HETATM 69 C00 NON A 1 3.569 0.491 10.484 1.00 0.00 C HETATM 70 C00 NON A 1 2.407 -0.304 10.517 1.00 0.00 C HETATM 71 C00 NON A 1 -1.512 1.526 10.491 1.00 0.00 C HETATM 72 C00 NON A 1 -1.362 0.085 10.456 1.00 0.00 C HETATM 73 C00 NON A 1 -0.341 2.311 10.509 1.00 0.00 C HETATM 74 C00 NON A 1 -0.079 -0.497 10.498 1.00 0.00 C HETATM 75 C00 NON A 1 1.874 2.513 13.846 1.00 0.00 C HETATM 76 C00 NON A 1 3.162 2.047 13.951 1.00 0.00 C HETATM 77 C00 NON A 1 0.772 1.629 13.920 1.00 0.00 C HETATM 78 C00 NON A 1 1.018 0.232 14.111 1.00 0.00 C HETATM 79 C00 NON A 1 3.402 0.668 14.148 1.00 0.00 C HETATM 80 C00 NON A 1 2.353 -0.217 14.240 1.00 0.00 C HETATM 81 C00 NON A 1 -1.607 1.168 13.785 1.00 0.00 C HETATM 82 C00 NON A 1 -1.361 -0.214 13.947 1.00 0.00 C HETATM 83 C00 NON A 1 -0.566 2.067 13.776 1.00 0.00 C HETATM 84 C00 NON A 1 -0.076 -0.663 14.124 1.00 0.00 C HETATM 85 Fe00 NON A 1 -0.699 -0.228 8.464 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -0.671 4.732 8.231 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.603 -0.197 8.489 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 3.681 4.754 8.240 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.456 2.227 8.496 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.566 -2.637 8.221 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.818 2.284 8.375 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.767 -2.603 8.266 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.687 1.525 7.089 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 0.675 -3.357 7.181 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.659 1.532 7.189 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -3.688 -3.348 7.192 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.435 -0.900 7.113 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.450 3.984 7.173 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.938 -0.911 7.203 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.892 3.951 7.245 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.469 0.856 6.198 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -1.516 -4.045 6.186 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.904 0.865 6.179 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 2.848 -4.022 6.197 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.727 -1.572 6.199 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.757 3.323 6.166 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.626 -1.574 6.215 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.630 3.318 6.210 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 1.468 -2.278 4.999 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.478 2.627 4.998 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -2.889 -2.271 5.013 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.884 2.625 5.014 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.690 0.171 4.974 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.676 -4.719 5.002 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.662 0.179 5.004 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.687 -4.727 5.032 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -0.737 -1.562 3.765 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.721 3.329 3.751 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 3.626 -1.561 3.774 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.629 3.341 3.767 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.455 0.890 3.768 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.455 -3.997 3.750 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.905 0.888 3.759 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.904 -4.007 3.762 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 212 NON A 1 END HEADER UNKNOWN TITLE Naphthalene on cementite flat stacked AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 2.021 3.581 10.573 1.00 0.00 H HETATM 2 H00 NON A 1 4.262 2.542 10.600 1.00 0.00 H HETATM 3 H00 NON A 1 -0.423 3.360 10.783 1.00 0.00 H HETATM 4 H00 NON A 1 4.496 0.077 10.846 1.00 0.00 H HETATM 5 H00 NON A 1 0.004 -1.568 10.711 1.00 0.00 H HETATM 6 H00 NON A 1 -2.472 1.947 10.825 1.00 0.00 H HETATM 7 H00 NON A 1 -2.239 -0.553 10.636 1.00 0.00 H HETATM 8 H00 NON A 1 -1.753 2.141 13.747 1.00 0.00 H HETATM 9 H00 NON A 1 -0.678 4.363 13.675 1.00 0.00 H HETATM 10 H00 NON A 1 -1.569 -0.332 13.897 1.00 0.00 H HETATM 11 H00 NON A 1 1.815 4.547 13.722 1.00 0.00 H HETATM 12 H00 NON A 1 3.391 0.054 14.101 1.00 0.00 H HETATM 13 H00 NON A 1 -0.175 -2.359 14.115 1.00 0.00 H HETATM 14 H00 NON A 1 2.314 -2.165 14.232 1.00 0.00 H HETATM 15 H00 NON A 1 2.454 -1.362 10.799 1.00 0.00 H HETATM 16 H00 NON A 1 3.207 2.517 13.910 1.00 0.00 H HETATM 17 C00 NON A 1 2.063 0.642 7.909 1.00 0.00 C HETATM 18 C00 NON A 1 1.968 -4.294 8.100 1.00 0.00 C HETATM 19 C00 NON A 1 -2.288 0.613 7.956 1.00 0.00 C HETATM 20 C00 NON A 1 -2.392 -4.304 8.106 1.00 0.00 C HETATM 21 C00 NON A 1 0.116 -1.828 8.015 1.00 0.00 C HETATM 22 C00 NON A 1 0.100 3.031 7.944 1.00 0.00 C HETATM 23 C00 NON A 1 -4.255 -1.824 8.098 1.00 0.00 C HETATM 24 C00 NON A 1 -4.264 3.039 8.053 1.00 0.00 C HETATM 25 C00 NON A 1 -0.284 1.863 4.973 1.00 0.00 C HETATM 26 C00 NON A 1 -0.307 -3.027 4.982 1.00 0.00 C HETATM 27 C00 NON A 1 4.069 1.872 4.959 1.00 0.00 C HETATM 28 C00 NON A 1 4.055 -3.025 4.991 1.00 0.00 C HETATM 29 C00 NON A 1 -1.899 -0.593 4.962 1.00 0.00 C HETATM 30 C00 NON A 1 -1.916 4.307 4.894 1.00 0.00 C HETATM 31 C00 NON A 1 2.457 -0.592 4.968 1.00 0.00 C HETATM 32 C00 NON A 1 2.455 4.311 4.968 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 2.115 2.513 10.380 1.00 0.00 C HETATM 66 C00 NON A 1 3.404 1.917 10.371 1.00 0.00 C HETATM 67 C00 NON A 1 0.947 1.709 10.475 1.00 0.00 C HETATM 68 C00 NON A 1 1.086 0.295 10.499 1.00 0.00 C HETATM 69 C00 NON A 1 3.553 0.484 10.488 1.00 0.00 C HETATM 70 C00 NON A 1 2.390 -0.309 10.520 1.00 0.00 C HETATM 71 C00 NON A 1 -1.526 1.520 10.500 1.00 0.00 C HETATM 72 C00 NON A 1 -1.373 0.079 10.460 1.00 0.00 C HETATM 73 C00 NON A 1 -0.358 2.308 10.510 1.00 0.00 C HETATM 74 C00 NON A 1 -0.091 -0.504 10.499 1.00 0.00 C HETATM 75 C00 NON A 1 -0.665 2.226 13.796 1.00 0.00 C HETATM 76 C00 NON A 1 -0.066 3.463 13.749 1.00 0.00 C HETATM 77 C00 NON A 1 0.103 1.040 13.905 1.00 0.00 C HETATM 78 C00 NON A 1 1.532 1.152 13.955 1.00 0.00 C HETATM 79 C00 NON A 1 1.343 3.566 13.779 1.00 0.00 C HETATM 80 C00 NON A 1 2.118 2.437 13.889 1.00 0.00 C HETATM 81 C00 NON A 1 0.294 -1.376 14.074 1.00 0.00 C HETATM 82 C00 NON A 1 1.703 -1.268 14.131 1.00 0.00 C HETATM 83 C00 NON A 1 -0.482 -0.249 13.953 1.00 0.00 C HETATM 84 C00 NON A 1 2.302 -0.032 14.071 1.00 0.00 C HETATM 85 Fe00 NON A 1 -0.699 -0.232 8.463 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -0.670 4.729 8.232 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.605 -0.199 8.482 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 3.682 4.751 8.242 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.456 2.224 8.498 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.566 -2.640 8.220 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.816 2.282 8.382 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.767 -2.606 8.265 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.687 1.523 7.089 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 0.676 -3.361 7.181 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.659 1.529 7.190 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -3.687 -3.352 7.191 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.435 -0.902 7.113 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.451 3.981 7.175 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.939 -0.914 7.202 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.891 3.947 7.247 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.467 0.855 6.199 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -1.515 -4.048 6.185 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.904 0.864 6.181 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 2.850 -4.025 6.198 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.726 -1.575 6.198 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.755 3.320 6.167 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.626 -1.577 6.215 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.632 3.316 6.212 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 1.469 -2.279 4.998 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.479 2.626 4.998 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -2.889 -2.273 5.012 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.884 2.624 5.013 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.691 0.170 4.974 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.677 -4.722 5.002 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.661 0.177 5.004 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.686 -4.728 5.031 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -0.737 -1.563 3.765 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.721 3.328 3.751 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 3.626 -1.562 3.774 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.629 3.340 3.768 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.454 0.889 3.769 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.454 -3.999 3.750 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.905 0.887 3.760 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.905 -4.008 3.763 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 212 NON A 1 END HEADER UNKNOWN TITLE Naphthalene on cementite flat stacked dissociated AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 2.040 3.577 10.592 1.00 0.00 H HETATM 2 H00 NON A 1 4.281 2.536 10.604 1.00 0.00 H HETATM 3 H00 NON A 1 -0.402 3.355 10.799 1.00 0.00 H HETATM 4 H00 NON A 1 4.509 0.070 10.848 1.00 0.00 H HETATM 5 H00 NON A 1 -2.454 1.948 10.836 1.00 0.00 H HETATM 6 H00 NON A 1 -2.230 -0.554 10.616 1.00 0.00 H HETATM 7 H00 NON A 1 -1.753 2.142 13.754 1.00 0.00 H HETATM 8 H00 NON A 1 -0.679 4.364 13.681 1.00 0.00 H HETATM 9 H00 NON A 1 -1.569 -0.332 13.895 1.00 0.00 H HETATM 10 H00 NON A 1 1.814 4.549 13.722 1.00 0.00 H HETATM 11 H00 NON A 1 3.391 0.056 14.099 1.00 0.00 H HETATM 12 H00 NON A 1 -0.174 -2.359 14.106 1.00 0.00 H HETATM 13 H00 NON A 1 2.315 -2.164 14.227 1.00 0.00 H HETATM 14 H00 NON A 1 2.470 -1.367 10.796 1.00 0.00 H HETATM 15 H00 NON A 1 3.207 2.519 13.909 1.00 0.00 H HETATM 16 H00 NON A 1 0.015 -1.571 10.692 1.00 0.00 H HETATM 17 C00 NON A 1 2.064 0.642 7.910 1.00 0.00 C HETATM 18 C00 NON A 1 1.969 -4.292 8.101 1.00 0.00 C HETATM 19 C00 NON A 1 -2.287 0.613 7.956 1.00 0.00 C HETATM 20 C00 NON A 1 -2.391 -4.304 8.107 1.00 0.00 C HETATM 21 C00 NON A 1 0.115 -1.828 8.012 1.00 0.00 C HETATM 22 C00 NON A 1 0.102 3.031 7.946 1.00 0.00 C HETATM 23 C00 NON A 1 -4.255 -1.823 8.097 1.00 0.00 C HETATM 24 C00 NON A 1 -4.263 3.040 8.055 1.00 0.00 C HETATM 25 C00 NON A 1 -0.284 1.863 4.973 1.00 0.00 C HETATM 26 C00 NON A 1 -0.307 -3.027 4.982 1.00 0.00 C HETATM 27 C00 NON A 1 4.069 1.872 4.959 1.00 0.00 C HETATM 28 C00 NON A 1 4.055 -3.025 4.991 1.00 0.00 C HETATM 29 C00 NON A 1 -1.899 -0.593 4.962 1.00 0.00 C HETATM 30 C00 NON A 1 -1.916 4.307 4.894 1.00 0.00 C HETATM 31 C00 NON A 1 2.457 -0.592 4.968 1.00 0.00 C HETATM 32 C00 NON A 1 2.455 4.311 4.968 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 2.132 2.509 10.398 1.00 0.00 C HETATM 66 C00 NON A 1 3.420 1.913 10.381 1.00 0.00 C HETATM 67 C00 NON A 1 0.964 1.706 10.483 1.00 0.00 C HETATM 68 C00 NON A 1 1.100 0.290 10.498 1.00 0.00 C HETATM 69 C00 NON A 1 3.567 0.479 10.489 1.00 0.00 C HETATM 70 C00 NON A 1 2.404 -0.316 10.513 1.00 0.00 C HETATM 71 C00 NON A 1 -1.510 1.520 10.503 1.00 0.00 C HETATM 72 C00 NON A 1 -1.362 0.079 10.452 1.00 0.00 C HETATM 73 C00 NON A 1 -0.339 2.304 10.523 1.00 0.00 C HETATM 74 C00 NON A 1 -0.079 -0.505 10.491 1.00 0.00 C HETATM 75 C00 NON A 1 -0.665 2.227 13.801 1.00 0.00 C HETATM 76 C00 NON A 1 -0.066 3.464 13.752 1.00 0.00 C HETATM 77 C00 NON A 1 0.103 1.040 13.906 1.00 0.00 C HETATM 78 C00 NON A 1 1.532 1.153 13.954 1.00 0.00 C HETATM 79 C00 NON A 1 1.343 3.568 13.780 1.00 0.00 C HETATM 80 C00 NON A 1 2.118 2.438 13.889 1.00 0.00 C HETATM 81 C00 NON A 1 0.295 -1.376 14.069 1.00 0.00 C HETATM 82 C00 NON A 1 1.704 -1.266 14.128 1.00 0.00 C HETATM 83 C00 NON A 1 -0.481 -0.248 13.951 1.00 0.00 C HETATM 84 C00 NON A 1 2.302 -0.030 14.069 1.00 0.00 C HETATM 85 Fe00 NON A 1 -0.695 -0.229 8.455 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -0.669 4.730 8.233 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.603 -0.200 8.487 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 3.683 4.752 8.243 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.456 2.225 8.498 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.566 -2.639 8.220 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.817 2.283 8.387 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.768 -2.605 8.266 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.688 1.523 7.092 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 0.677 -3.361 7.180 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.659 1.530 7.193 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -3.687 -3.352 7.192 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.436 -0.902 7.111 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.453 3.981 7.177 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.938 -0.913 7.201 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.891 3.948 7.247 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.467 0.855 6.199 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -1.515 -4.048 6.185 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.904 0.864 6.181 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 2.850 -4.025 6.198 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.726 -1.575 6.198 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.755 3.320 6.167 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.626 -1.577 6.215 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.632 3.316 6.212 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 1.469 -2.279 4.998 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.479 2.626 4.998 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -2.889 -2.273 5.012 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.884 2.624 5.013 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.691 0.170 4.974 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.677 -4.722 5.002 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.661 0.177 5.004 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.686 -4.728 5.031 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -0.737 -1.563 3.765 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.721 3.328 3.751 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 3.626 -1.562 3.774 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.629 3.340 3.768 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.454 0.889 3.769 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.454 -3.999 3.750 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.905 0.887 3.760 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.905 -4.008 3.763 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 212 NON A 1 END HEADER UNKNOWN TITLE Naphthalene on cementite vertical stacked lowest minimum AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.201 1.496 15.534 1.00 0.00 H HETATM 2 H00 NON A 1 1.640 3.814 14.794 1.00 0.00 H HETATM 3 H00 NON A 1 0.873 -0.909 14.977 1.00 0.00 H HETATM 4 H00 NON A 1 1.862 4.347 12.368 1.00 0.00 H HETATM 5 H00 NON A 1 1.445 0.146 10.153 1.00 0.00 H HETATM 6 H00 NON A 1 0.828 -2.724 13.296 1.00 0.00 H HETATM 7 H00 NON A 1 1.110 -2.185 10.863 1.00 0.00 H HETATM 8 H00 NON A 1 -2.562 1.483 15.898 1.00 0.00 H HETATM 9 H00 NON A 1 -2.225 3.819 15.159 1.00 0.00 H HETATM 10 H00 NON A 1 -2.776 -0.929 15.343 1.00 0.00 H HETATM 11 H00 NON A 1 -1.915 4.347 12.742 1.00 0.00 H HETATM 12 H00 NON A 1 -2.338 0.149 10.503 1.00 0.00 H HETATM 13 H00 NON A 1 -2.942 -2.726 13.648 1.00 0.00 H HETATM 14 H00 NON A 1 -2.752 -2.171 11.212 1.00 0.00 H HETATM 15 H00 NON A 1 1.664 2.542 10.679 1.00 0.00 H HETATM 16 H00 NON A 1 -1.973 2.532 11.056 1.00 0.00 H HETATM 17 C00 NON A 1 1.995 0.605 8.058 1.00 0.00 C HETATM 18 C00 NON A 1 1.971 -4.295 8.102 1.00 0.00 C HETATM 19 C00 NON A 1 -2.379 0.602 8.084 1.00 0.00 C HETATM 20 C00 NON A 1 -2.382 -4.295 8.101 1.00 0.00 C HETATM 21 C00 NON A 1 0.126 -1.858 8.097 1.00 0.00 C HETATM 22 C00 NON A 1 0.125 3.034 8.097 1.00 0.00 C HETATM 23 C00 NON A 1 -4.228 -1.862 8.104 1.00 0.00 C HETATM 24 C00 NON A 1 -4.229 3.037 8.102 1.00 0.00 C HETATM 25 C00 NON A 1 -0.299 1.863 4.978 1.00 0.00 C HETATM 26 C00 NON A 1 -0.298 -3.027 4.975 1.00 0.00 C HETATM 27 C00 NON A 1 4.056 1.865 4.979 1.00 0.00 C HETATM 28 C00 NON A 1 4.059 -3.026 4.980 1.00 0.00 C HETATM 29 C00 NON A 1 -1.905 -0.587 4.951 1.00 0.00 C HETATM 30 C00 NON A 1 -1.910 4.307 4.941 1.00 0.00 C HETATM 31 C00 NON A 1 2.450 -0.587 4.950 1.00 0.00 C HETATM 32 C00 NON A 1 2.447 4.307 4.951 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 1.320 1.723 14.473 1.00 0.00 C HETATM 66 C00 NON A 1 1.555 3.014 14.058 1.00 0.00 C HETATM 67 C00 NON A 1 1.219 0.667 13.536 1.00 0.00 C HETATM 68 C00 NON A 1 1.369 0.972 12.142 1.00 0.00 C HETATM 69 C00 NON A 1 1.688 3.318 12.683 1.00 0.00 C HETATM 70 C00 NON A 1 1.581 2.313 11.748 1.00 0.00 C HETATM 71 C00 NON A 1 0.986 -1.691 12.983 1.00 0.00 C HETATM 72 C00 NON A 1 1.148 -1.389 11.611 1.00 0.00 C HETATM 73 C00 NON A 1 1.008 -0.679 13.919 1.00 0.00 C HETATM 74 C00 NON A 1 1.323 -0.087 11.209 1.00 0.00 C HETATM 75 C00 NON A 1 -2.434 1.714 14.839 1.00 0.00 C HETATM 76 C00 NON A 1 -2.249 3.013 14.425 1.00 0.00 C HETATM 77 C00 NON A 1 -2.469 0.653 13.901 1.00 0.00 C HETATM 78 C00 NON A 1 -2.319 0.961 12.507 1.00 0.00 C HETATM 79 C00 NON A 1 -2.076 3.314 13.053 1.00 0.00 C HETATM 80 C00 NON A 1 -2.103 2.304 12.119 1.00 0.00 C HETATM 81 C00 NON A 1 -2.774 -1.694 13.337 1.00 0.00 C HETATM 82 C00 NON A 1 -2.655 -1.383 11.962 1.00 0.00 C HETATM 83 C00 NON A 1 -2.677 -0.694 14.282 1.00 0.00 C HETATM 84 C00 NON A 1 -2.430 -0.088 11.565 1.00 0.00 C HETATM 85 Fe00 NON A 1 -0.689 -0.175 8.271 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -0.693 4.717 8.260 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.676 -0.177 8.272 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 3.662 4.719 8.264 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.561 2.275 8.261 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.560 -2.623 8.259 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.794 2.280 8.260 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.794 -2.622 8.258 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.674 1.531 7.181 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 0.677 -3.366 7.191 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.682 1.531 7.189 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -3.679 -3.366 7.191 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.430 -0.922 7.194 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.428 3.978 7.200 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.925 -0.922 7.203 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.927 3.978 7.204 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.510 0.867 6.203 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -1.512 -4.022 6.192 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.848 0.868 6.204 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 2.851 -4.022 6.196 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.728 -1.574 6.204 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.737 3.318 6.195 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.626 -1.571 6.205 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.627 3.321 6.202 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 1.468 -2.268 5.018 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.467 2.622 5.009 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -2.889 -2.267 5.016 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.891 2.624 5.013 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.679 0.174 5.013 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.677 -4.719 5.011 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.677 0.175 5.013 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.678 -4.719 5.012 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -0.729 -1.562 3.765 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.729 3.332 3.763 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 3.627 -1.563 3.765 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.627 3.333 3.765 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.456 0.889 3.765 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.457 -4.004 3.760 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.900 0.889 3.766 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.899 -4.005 3.763 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 212 NON A 1 END HEADER UNKNOWN TITLE Naphthalene on cementite vertical stacked dissociated AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 1.232 1.501 15.538 1.00 0.00 H HETATM 2 H00 NON A 1 1.652 3.818 14.790 1.00 0.00 H HETATM 3 H00 NON A 1 0.888 -0.904 14.987 1.00 0.00 H HETATM 4 H00 NON A 1 1.850 4.348 12.360 1.00 0.00 H HETATM 5 H00 NON A 1 1.412 0.142 10.155 1.00 0.00 H HETATM 6 H00 NON A 1 0.833 -2.722 13.311 1.00 0.00 H HETATM 7 H00 NON A 1 1.094 -2.187 10.874 1.00 0.00 H HETATM 8 H00 NON A 1 -2.567 1.411 15.799 1.00 0.00 H HETATM 9 H00 NON A 1 -2.227 3.761 15.149 1.00 0.00 H HETATM 10 H00 NON A 1 -2.785 -0.983 15.174 1.00 0.00 H HETATM 11 H00 NON A 1 -1.915 4.374 12.750 1.00 0.00 H HETATM 12 H00 NON A 1 -2.946 -2.740 13.448 1.00 0.00 H HETATM 13 H00 NON A 1 -2.765 -2.127 11.002 1.00 0.00 H HETATM 14 H00 NON A 1 1.640 2.540 10.676 1.00 0.00 H HETATM 15 H00 NON A 1 -1.971 2.620 11.004 1.00 0.00 H HETATM 16 H00 NON A 1 -2.894 0.419 9.649 1.00 0.00 H HETATM 17 C00 NON A 1 2.021 0.605 8.063 1.00 0.00 C HETATM 18 C00 NON A 1 1.979 -4.288 8.105 1.00 0.00 C HETATM 19 C00 NON A 1 -2.631 0.515 8.529 1.00 0.00 C HETATM 20 C00 NON A 1 -2.393 -4.302 8.101 1.00 0.00 C HETATM 21 C00 NON A 1 0.105 -1.824 8.091 1.00 0.00 C HETATM 22 C00 NON A 1 0.102 3.024 8.085 1.00 0.00 C HETATM 23 C00 NON A 1 -4.230 -1.856 8.097 1.00 0.00 C HETATM 24 C00 NON A 1 -4.231 3.035 8.095 1.00 0.00 C HETATM 25 C00 NON A 1 -0.299 1.863 4.978 1.00 0.00 C HETATM 26 C00 NON A 1 -0.298 -3.027 4.975 1.00 0.00 C HETATM 27 C00 NON A 1 4.056 1.865 4.979 1.00 0.00 C HETATM 28 C00 NON A 1 4.059 -3.026 4.980 1.00 0.00 C HETATM 29 C00 NON A 1 -1.905 -0.587 4.951 1.00 0.00 C HETATM 30 C00 NON A 1 -1.910 4.307 4.941 1.00 0.00 C HETATM 31 C00 NON A 1 2.450 -0.587 4.950 1.00 0.00 C HETATM 32 C00 NON A 1 2.447 4.307 4.951 1.00 0.00 C HETATM 33 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 34 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 35 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 36 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 37 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 38 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 39 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 40 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 41 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 42 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 43 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 44 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 45 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 46 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 47 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 48 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 49 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 50 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 51 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 52 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 53 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 54 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 55 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 56 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 57 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 58 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 59 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 60 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 61 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 62 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 63 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 64 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 65 C00 NON A 1 1.334 1.726 14.474 1.00 0.00 C HETATM 66 C00 NON A 1 1.562 3.017 14.055 1.00 0.00 C HETATM 67 C00 NON A 1 1.224 0.670 13.540 1.00 0.00 C HETATM 68 C00 NON A 1 1.362 0.972 12.144 1.00 0.00 C HETATM 69 C00 NON A 1 1.681 3.319 12.678 1.00 0.00 C HETATM 70 C00 NON A 1 1.569 2.313 11.746 1.00 0.00 C HETATM 71 C00 NON A 1 0.986 -1.689 12.993 1.00 0.00 C HETATM 72 C00 NON A 1 1.136 -1.391 11.619 1.00 0.00 C HETATM 73 C00 NON A 1 1.014 -0.677 13.927 1.00 0.00 C HETATM 74 C00 NON A 1 1.306 -0.088 11.213 1.00 0.00 C HETATM 75 C00 NON A 1 -2.438 1.673 14.745 1.00 0.00 C HETATM 76 C00 NON A 1 -2.253 2.986 14.382 1.00 0.00 C HETATM 77 C00 NON A 1 -2.474 0.638 13.777 1.00 0.00 C HETATM 78 C00 NON A 1 -2.321 0.996 12.387 1.00 0.00 C HETATM 79 C00 NON A 1 -2.077 3.332 13.026 1.00 0.00 C HETATM 80 C00 NON A 1 -2.104 2.356 12.055 1.00 0.00 C HETATM 81 C00 NON A 1 -2.777 -1.701 13.155 1.00 0.00 C HETATM 82 C00 NON A 1 -2.661 -1.362 11.777 1.00 0.00 C HETATM 83 C00 NON A 1 -2.682 -0.721 14.119 1.00 0.00 C HETATM 84 C00 NON A 1 -2.448 -0.055 11.468 1.00 0.00 C HETATM 85 Fe00 NON A 1 -0.782 -0.161 8.229 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 -0.699 4.706 8.265 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 3.704 -0.162 8.278 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 3.669 4.722 8.266 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 -1.580 2.189 8.247 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 -1.569 -2.626 8.248 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 2.798 2.284 8.262 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 2.797 -2.613 8.262 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 0.671 1.519 7.199 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 0.672 -3.357 7.208 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 -3.649 1.510 7.212 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 -3.678 -3.356 7.191 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 1.423 -0.910 7.197 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 1.426 3.979 7.210 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -2.921 -0.880 7.207 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -2.921 3.965 7.203 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 -1.510 0.867 6.203 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 -1.512 -4.022 6.192 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 2.848 0.868 6.204 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 2.851 -4.022 6.196 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 -0.728 -1.574 6.204 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 -0.737 3.318 6.195 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 3.626 -1.571 6.205 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 3.627 3.321 6.202 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 1.468 -2.268 5.018 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 1.467 2.622 5.009 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 -2.889 -2.267 5.016 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 -2.891 2.624 5.013 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 0.679 0.174 5.013 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 0.677 -4.719 5.011 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -3.677 0.175 5.013 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -3.678 -4.719 5.012 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 -0.729 -1.562 3.765 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 -0.729 3.332 3.763 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 3.627 -1.563 3.765 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 3.627 3.333 3.765 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 -1.456 0.889 3.765 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 -1.457 -4.004 3.760 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 2.900 0.889 3.766 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 2.899 -4.005 3.763 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 195 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 196 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 197 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 198 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 199 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 200 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 201 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 202 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 203 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 204 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 205 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 206 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 207 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 208 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 209 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 210 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 211 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 212 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 212 NON A 1 END HEADER UNKNOWN TITLE Naphthalene on cementite vertical configuration nap-S-3 AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -2.084 3.066 15.037 1.00 0.00 H HETATM 2 H00 NON A 1 2.789 2.025 14.995 1.00 0.00 H HETATM 3 H00 NON A 1 -0.822 2.903 17.164 1.00 0.00 H HETATM 4 H00 NON A 1 -2.139 2.926 12.562 1.00 0.00 H HETATM 5 H00 NON A 1 2.765 1.984 12.511 1.00 0.00 H HETATM 6 H00 NON A 1 -0.949 2.609 10.425 1.00 0.00 H HETATM 7 H00 NON A 1 1.485 2.119 10.392 1.00 0.00 H HETATM 8 H00 NON A 1 1.607 2.365 17.139 1.00 0.00 H HETATM 9 C00 NON A 1 2.069 0.603 8.094 1.00 0.00 C HETATM 10 C00 NON A 1 2.069 -4.296 8.096 1.00 0.00 C HETATM 11 C00 NON A 1 -2.286 0.599 8.092 1.00 0.00 C HETATM 12 C00 NON A 1 -2.286 -4.292 8.095 1.00 0.00 C HETATM 13 C00 NON A 1 0.227 -1.858 8.100 1.00 0.00 C HETATM 14 C00 NON A 1 0.216 3.043 8.056 1.00 0.00 C HETATM 15 C00 NON A 1 -4.135 -1.857 8.103 1.00 0.00 C HETATM 16 C00 NON A 1 -4.128 3.036 8.106 1.00 0.00 C HETATM 17 C00 NON A 1 -0.268 1.868 4.934 1.00 0.00 C HETATM 18 C00 NON A 1 -0.269 -3.025 4.937 1.00 0.00 C HETATM 19 C00 NON A 1 4.088 1.869 4.931 1.00 0.00 C HETATM 20 C00 NON A 1 4.088 -3.025 4.937 1.00 0.00 C HETATM 21 C00 NON A 1 -1.877 -0.593 4.982 1.00 0.00 C HETATM 22 C00 NON A 1 -1.878 4.304 4.979 1.00 0.00 C HETATM 23 C00 NON A 1 2.479 -0.592 4.982 1.00 0.00 C HETATM 24 C00 NON A 1 2.478 4.303 4.985 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 -0.372 2.639 13.786 1.00 0.00 C HETATM 58 C00 NON A 1 1.036 2.361 13.770 1.00 0.00 C HETATM 59 C00 NON A 1 -1.016 2.833 15.032 1.00 0.00 C HETATM 60 C00 NON A 1 -0.314 2.748 16.211 1.00 0.00 C HETATM 61 C00 NON A 1 1.724 2.262 15.005 1.00 0.00 C HETATM 62 C00 NON A 1 1.064 2.448 16.197 1.00 0.00 C HETATM 63 C00 NON A 1 -0.403 2.529 11.373 1.00 0.00 C HETATM 64 C00 NON A 1 0.984 2.268 11.351 1.00 0.00 C HETATM 65 C00 NON A 1 -1.068 2.716 12.556 1.00 0.00 C HETATM 66 C00 NON A 1 1.692 2.190 12.524 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.601 -0.179 8.257 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.599 4.722 8.250 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.751 -0.177 8.258 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.751 4.714 8.257 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.477 2.277 8.250 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.472 -2.617 8.258 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.886 2.278 8.250 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.882 -2.619 8.257 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.761 1.524 7.187 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.761 -3.367 7.198 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.597 1.527 7.201 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.597 -3.366 7.199 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.514 -0.913 7.187 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.519 3.984 7.174 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.843 -0.916 7.189 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.843 3.982 7.189 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.439 0.874 6.199 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.441 -4.018 6.198 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.919 0.876 6.196 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.920 -4.018 6.198 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.658 -1.578 6.199 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.661 3.316 6.193 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.697 -1.578 6.198 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.700 3.315 6.196 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.503 -2.274 5.013 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.505 2.620 5.008 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.853 -2.273 5.013 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.853 2.621 5.014 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.716 0.180 5.013 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.715 -4.714 5.012 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.640 0.181 5.015 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.640 -4.714 5.015 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.720 -1.555 3.760 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.721 3.340 3.758 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.636 -1.555 3.760 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.635 3.342 3.759 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.448 0.880 3.764 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.448 -4.013 3.763 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.908 0.880 3.763 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.908 -4.014 3.764 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Naphthalene on cementite vertical lowest minimum AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 0.925 1.437 16.050 1.00 0.00 H HETATM 2 H00 NON A 1 1.118 3.799 15.359 1.00 0.00 H HETATM 3 H00 NON A 1 0.880 -0.991 15.430 1.00 0.00 H HETATM 4 H00 NON A 1 1.469 4.392 12.962 1.00 0.00 H HETATM 5 H00 NON A 1 1.518 0.222 10.648 1.00 0.00 H HETATM 6 H00 NON A 1 0.895 -2.753 13.695 1.00 0.00 H HETATM 7 H00 NON A 1 1.206 -2.141 11.289 1.00 0.00 H HETATM 8 H00 NON A 1 1.611 2.604 11.244 1.00 0.00 H HETATM 9 C00 NON A 1 1.975 0.603 8.094 1.00 0.00 C HETATM 10 C00 NON A 1 1.969 -4.294 8.102 1.00 0.00 C HETATM 11 C00 NON A 1 -2.389 0.600 8.098 1.00 0.00 C HETATM 12 C00 NON A 1 -2.386 -4.296 8.096 1.00 0.00 C HETATM 13 C00 NON A 1 0.122 -1.857 8.102 1.00 0.00 C HETATM 14 C00 NON A 1 0.121 3.036 8.098 1.00 0.00 C HETATM 15 C00 NON A 1 -4.234 -1.860 8.098 1.00 0.00 C HETATM 16 C00 NON A 1 -4.234 3.037 8.098 1.00 0.00 C HETATM 17 C00 NON A 1 -0.297 1.865 4.977 1.00 0.00 C HETATM 18 C00 NON A 1 -0.298 -3.027 4.978 1.00 0.00 C HETATM 19 C00 NON A 1 4.056 1.865 4.980 1.00 0.00 C HETATM 20 C00 NON A 1 4.058 -3.028 4.978 1.00 0.00 C HETATM 21 C00 NON A 1 -1.908 -0.589 4.943 1.00 0.00 C HETATM 22 C00 NON A 1 -1.909 4.307 4.940 1.00 0.00 C HETATM 23 C00 NON A 1 2.451 -0.587 4.950 1.00 0.00 C HETATM 24 C00 NON A 1 2.448 4.307 4.947 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 1.086 1.686 14.999 1.00 0.00 C HETATM 58 C00 NON A 1 1.191 3.004 14.614 1.00 0.00 C HETATM 59 C00 NON A 1 1.155 0.642 14.038 1.00 0.00 C HETATM 60 C00 NON A 1 1.346 0.988 12.660 1.00 0.00 C HETATM 61 C00 NON A 1 1.385 3.342 13.251 1.00 0.00 C HETATM 62 C00 NON A 1 1.471 2.352 12.298 1.00 0.00 C HETATM 63 C00 NON A 1 1.020 -1.708 13.411 1.00 0.00 C HETATM 64 C00 NON A 1 1.198 -1.363 12.054 1.00 0.00 C HETATM 65 C00 NON A 1 1.008 -0.726 14.379 1.00 0.00 C HETATM 66 C00 NON A 1 1.368 -0.047 11.695 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.696 -0.175 8.267 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.695 4.719 8.259 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.665 -0.176 8.265 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.660 4.720 8.260 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.566 2.273 8.257 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.565 -2.622 8.257 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.791 2.276 8.258 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.791 -2.622 8.259 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.674 1.530 7.188 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.675 -3.363 7.190 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.682 1.531 7.185 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.681 -3.365 7.185 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.428 -0.918 7.205 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.428 3.977 7.202 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.929 -0.919 7.202 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.928 3.977 7.200 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.510 0.867 6.198 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.508 -4.026 6.196 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.846 0.869 6.202 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.845 -4.024 6.197 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.729 -1.569 6.202 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.731 3.323 6.194 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.626 -1.572 6.203 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.625 3.322 6.202 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.466 -2.268 5.017 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.468 2.625 5.012 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.888 -2.268 5.015 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.890 2.625 5.012 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.680 0.175 5.012 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.679 -4.717 5.012 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.678 0.176 5.013 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.678 -4.719 5.012 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.728 -1.563 3.764 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.728 3.332 3.761 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.627 -1.563 3.764 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.627 3.332 3.765 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.456 0.890 3.763 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.456 -4.004 3.761 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.900 0.889 3.764 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.899 -4.005 3.763 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END HEADER UNKNOWN TITLE Naphthalene on cementite vertical dissociated AUTHOR GENERATED BY XX2PDB (Keith Refson, 1998) CRYST1 8.712 9.790 35.000 90.00 90.00 90.00 P 1 SCALE1 0.114784 -0.000000 -0.000000 0.00000 SCALE2 0.000000 0.102145 -0.000000 0.00000 SCALE3 0.000000 0.000000 0.028571 0.00000 HETATM 1 H00 NON A 1 -1.449 1.466 14.573 1.00 0.00 H HETATM 2 H00 NON A 1 -1.254 3.758 13.687 1.00 0.00 H HETATM 3 H00 NON A 1 -1.568 -0.955 14.241 1.00 0.00 H HETATM 4 H00 NON A 1 -0.794 4.101 11.232 1.00 0.00 H HETATM 5 H00 NON A 1 -1.524 -2.906 12.688 1.00 0.00 H HETATM 6 H00 NON A 1 -1.155 -2.629 10.334 1.00 0.00 H HETATM 7 H00 NON A 1 -0.359 2.149 9.821 1.00 0.00 H HETATM 8 H00 NON A 1 0.870 -2.084 9.560 1.00 0.00 H HETATM 9 C00 NON A 1 1.961 0.603 8.100 1.00 0.00 C HETATM 10 C00 NON A 1 1.960 -4.285 8.083 1.00 0.00 C HETATM 11 C00 NON A 1 -2.296 0.587 8.042 1.00 0.00 C HETATM 12 C00 NON A 1 -2.313 -4.250 8.079 1.00 0.00 C HETATM 13 C00 NON A 1 0.486 -1.938 8.525 1.00 0.00 C HETATM 14 C00 NON A 1 0.121 3.057 7.993 1.00 0.00 C HETATM 15 C00 NON A 1 -4.254 -1.852 8.098 1.00 0.00 C HETATM 16 C00 NON A 1 -4.228 3.050 8.111 1.00 0.00 C HETATM 17 C00 NON A 1 -0.297 1.865 4.977 1.00 0.00 C HETATM 18 C00 NON A 1 -0.298 -3.027 4.978 1.00 0.00 C HETATM 19 C00 NON A 1 4.056 1.865 4.980 1.00 0.00 C HETATM 20 C00 NON A 1 4.058 -3.028 4.978 1.00 0.00 C HETATM 21 C00 NON A 1 -1.908 -0.589 4.943 1.00 0.00 C HETATM 22 C00 NON A 1 -1.909 4.307 4.940 1.00 0.00 C HETATM 23 C00 NON A 1 2.451 -0.587 4.950 1.00 0.00 C HETATM 24 C00 NON A 1 2.448 4.307 4.947 1.00 0.00 C HETATM 25 C00 NON A 1 1.894 0.584 1.660 1.00 0.00 C HETATM 26 C00 NON A 1 1.894 -4.311 1.660 1.00 0.00 C HETATM 27 C00 NON A 1 -2.462 0.584 1.660 1.00 0.00 C HETATM 28 C00 NON A 1 -2.462 -4.311 1.660 1.00 0.00 C HETATM 29 C00 NON A 1 0.284 -1.864 1.660 1.00 0.00 C HETATM 30 C00 NON A 1 0.284 3.031 1.660 1.00 0.00 C HETATM 31 C00 NON A 1 -4.072 -1.864 1.660 1.00 0.00 C HETATM 32 C00 NON A 1 -4.072 3.031 1.660 1.00 0.00 C HETATM 33 C00 NON A 1 -0.284 1.864 -1.660 1.00 0.00 C HETATM 34 C00 NON A 1 -0.284 -3.031 -1.660 1.00 0.00 C HETATM 35 C00 NON A 1 4.072 1.864 -1.660 1.00 0.00 C HETATM 36 C00 NON A 1 4.072 -3.031 -1.660 1.00 0.00 C HETATM 37 C00 NON A 1 -1.894 -0.584 -1.660 1.00 0.00 C HETATM 38 C00 NON A 1 -1.894 4.311 -1.660 1.00 0.00 C HETATM 39 C00 NON A 1 2.462 -0.584 -1.660 1.00 0.00 C HETATM 40 C00 NON A 1 2.462 4.311 -1.660 1.00 0.00 C HETATM 41 C00 NON A 1 1.891 0.584 -4.978 1.00 0.00 C HETATM 42 C00 NON A 1 1.891 -4.311 -4.978 1.00 0.00 C HETATM 43 C00 NON A 1 -2.465 0.584 -4.978 1.00 0.00 C HETATM 44 C00 NON A 1 -2.465 -4.311 -4.978 1.00 0.00 C HETATM 45 C00 NON A 1 0.288 -1.874 -4.978 1.00 0.00 C HETATM 46 C00 NON A 1 0.288 3.021 -4.978 1.00 0.00 C HETATM 47 C00 NON A 1 -4.068 -1.874 -4.978 1.00 0.00 C HETATM 48 C00 NON A 1 -4.068 3.021 -4.978 1.00 0.00 C HETATM 49 C00 NON A 1 -0.154 1.860 -8.114 1.00 0.00 C HETATM 50 C00 NON A 1 -0.154 -3.035 -8.114 1.00 0.00 C HETATM 51 C00 NON A 1 4.202 1.860 -8.114 1.00 0.00 C HETATM 52 C00 NON A 1 4.202 -3.035 -8.114 1.00 0.00 C HETATM 53 C00 NON A 1 -2.028 -0.600 -8.110 1.00 0.00 C HETATM 54 C00 NON A 1 -2.028 4.295 -8.110 1.00 0.00 C HETATM 55 C00 NON A 1 2.328 -0.600 -8.110 1.00 0.00 C HETATM 56 C00 NON A 1 2.328 4.295 -8.110 1.00 0.00 C HETATM 57 C00 NON A 1 -1.301 1.622 13.503 1.00 0.00 C HETATM 58 C00 NON A 1 -1.185 2.904 13.013 1.00 0.00 C HETATM 59 C00 NON A 1 -1.228 0.484 12.656 1.00 0.00 C HETATM 60 C00 NON A 1 -1.007 0.666 11.244 1.00 0.00 C HETATM 61 C00 NON A 1 -0.939 3.098 11.639 1.00 0.00 C HETATM 62 C00 NON A 1 -0.821 2.001 10.811 1.00 0.00 C HETATM 63 C00 NON A 1 -1.385 -1.893 12.311 1.00 0.00 C HETATM 64 C00 NON A 1 -1.184 -1.700 10.930 1.00 0.00 C HETATM 65 C00 NON A 1 -1.397 -0.820 13.171 1.00 0.00 C HETATM 66 C00 NON A 1 -0.972 -0.455 10.351 1.00 0.00 C HETATM 67 Fe00 NON A 1 -0.671 -0.269 8.389 1.00 0.00 Fe HETATM 68 Fe00 NON A 1 -0.633 4.757 8.224 1.00 0.00 Fe HETATM 69 Fe00 NON A 1 3.658 -0.169 8.255 1.00 0.00 Fe HETATM 70 Fe00 NON A 1 3.656 4.733 8.260 1.00 0.00 Fe HETATM 71 Fe00 NON A 1 -1.551 2.284 8.315 1.00 0.00 Fe HETATM 72 Fe00 NON A 1 -1.432 -2.586 8.239 1.00 0.00 Fe HETATM 73 Fe00 NON A 1 2.793 2.271 8.252 1.00 0.00 Fe HETATM 74 Fe00 NON A 1 2.756 -2.594 8.255 1.00 0.00 Fe HETATM 75 Fe00 NON A 1 0.667 1.510 7.158 1.00 0.00 Fe HETATM 76 Fe00 NON A 1 0.683 -3.306 7.152 1.00 0.00 Fe HETATM 77 Fe00 NON A 1 -3.663 1.530 7.221 1.00 0.00 Fe HETATM 78 Fe00 NON A 1 -3.659 -3.352 7.209 1.00 0.00 Fe HETATM 79 Fe00 NON A 1 1.384 -0.907 7.198 1.00 0.00 Fe HETATM 80 Fe00 NON A 1 1.450 3.992 7.168 1.00 0.00 Fe HETATM 81 Fe00 NON A 1 -2.917 -0.930 7.190 1.00 0.00 Fe HETATM 82 Fe00 NON A 1 -2.909 3.993 7.227 1.00 0.00 Fe HETATM 83 Fe00 NON A 1 -1.510 0.867 6.198 1.00 0.00 Fe HETATM 84 Fe00 NON A 1 -1.508 -4.026 6.196 1.00 0.00 Fe HETATM 85 Fe00 NON A 1 2.846 0.869 6.202 1.00 0.00 Fe HETATM 86 Fe00 NON A 1 2.845 -4.024 6.197 1.00 0.00 Fe HETATM 87 Fe00 NON A 1 -0.729 -1.569 6.202 1.00 0.00 Fe HETATM 88 Fe00 NON A 1 -0.731 3.323 6.194 1.00 0.00 Fe HETATM 89 Fe00 NON A 1 3.626 -1.572 6.203 1.00 0.00 Fe HETATM 90 Fe00 NON A 1 3.625 3.322 6.202 1.00 0.00 Fe HETATM 91 Fe00 NON A 1 1.466 -2.268 5.017 1.00 0.00 Fe HETATM 92 Fe00 NON A 1 1.468 2.625 5.012 1.00 0.00 Fe HETATM 93 Fe00 NON A 1 -2.888 -2.268 5.015 1.00 0.00 Fe HETATM 94 Fe00 NON A 1 -2.890 2.625 5.012 1.00 0.00 Fe HETATM 95 Fe00 NON A 1 0.680 0.175 5.012 1.00 0.00 Fe HETATM 96 Fe00 NON A 1 0.679 -4.717 5.012 1.00 0.00 Fe HETATM 97 Fe00 NON A 1 -3.678 0.176 5.013 1.00 0.00 Fe HETATM 98 Fe00 NON A 1 -3.678 -4.719 5.012 1.00 0.00 Fe HETATM 99 Fe00 NON A 1 -0.728 -1.563 3.764 1.00 0.00 Fe HETATM 100 Fe00 NON A 1 -0.728 3.332 3.761 1.00 0.00 Fe HETATM 101 Fe00 NON A 1 3.627 -1.563 3.764 1.00 0.00 Fe HETATM 102 Fe00 NON A 1 3.627 3.332 3.765 1.00 0.00 Fe HETATM 103 Fe00 NON A 1 -1.456 0.890 3.763 1.00 0.00 Fe HETATM 104 Fe00 NON A 1 -1.456 -4.004 3.761 1.00 0.00 Fe HETATM 105 Fe00 NON A 1 2.900 0.889 3.764 1.00 0.00 Fe HETATM 106 Fe00 NON A 1 2.899 -4.005 3.763 1.00 0.00 Fe HETATM 107 Fe00 NON A 1 1.450 -0.885 2.869 1.00 0.00 Fe HETATM 108 Fe00 NON A 1 1.450 4.010 2.869 1.00 0.00 Fe HETATM 109 Fe00 NON A 1 -2.906 -0.885 2.869 1.00 0.00 Fe HETATM 110 Fe00 NON A 1 -2.906 4.010 2.869 1.00 0.00 Fe HETATM 111 Fe00 NON A 1 0.728 1.563 2.869 1.00 0.00 Fe HETATM 112 Fe00 NON A 1 0.728 -3.332 2.869 1.00 0.00 Fe HETATM 113 Fe00 NON A 1 -3.628 1.563 2.869 1.00 0.00 Fe HETATM 114 Fe00 NON A 1 -3.628 -3.332 2.869 1.00 0.00 Fe HETATM 115 Fe00 NON A 1 -0.697 -0.182 1.660 1.00 0.00 Fe HETATM 116 Fe00 NON A 1 -0.697 4.713 1.660 1.00 0.00 Fe HETATM 117 Fe00 NON A 1 3.659 -0.182 1.660 1.00 0.00 Fe HETATM 118 Fe00 NON A 1 3.659 4.713 1.660 1.00 0.00 Fe HETATM 119 Fe00 NON A 1 -1.481 2.265 1.660 1.00 0.00 Fe HETATM 120 Fe00 NON A 1 -1.481 -2.630 1.660 1.00 0.00 Fe HETATM 121 Fe00 NON A 1 2.875 2.265 1.660 1.00 0.00 Fe HETATM 122 Fe00 NON A 1 2.875 -2.630 1.660 1.00 0.00 Fe HETATM 123 Fe00 NON A 1 0.728 1.563 0.452 1.00 0.00 Fe HETATM 124 Fe00 NON A 1 0.728 -3.332 0.452 1.00 0.00 Fe HETATM 125 Fe00 NON A 1 -3.628 1.563 0.452 1.00 0.00 Fe HETATM 126 Fe00 NON A 1 -3.628 -3.332 0.452 1.00 0.00 Fe HETATM 127 Fe00 NON A 1 1.450 -0.885 0.452 1.00 0.00 Fe HETATM 128 Fe00 NON A 1 1.450 4.010 0.452 1.00 0.00 Fe HETATM 129 Fe00 NON A 1 -2.906 -0.885 0.452 1.00 0.00 Fe HETATM 130 Fe00 NON A 1 -2.906 4.010 0.452 1.00 0.00 Fe HETATM 131 Fe00 NON A 1 -1.450 0.885 -0.452 1.00 0.00 Fe HETATM 132 Fe00 NON A 1 -1.450 -4.010 -0.452 1.00 0.00 Fe HETATM 133 Fe00 NON A 1 2.906 0.885 -0.452 1.00 0.00 Fe HETATM 134 Fe00 NON A 1 2.906 -4.010 -0.452 1.00 0.00 Fe HETATM 135 Fe00 NON A 1 -0.728 -1.563 -0.452 1.00 0.00 Fe HETATM 136 Fe00 NON A 1 -0.728 3.332 -0.452 1.00 0.00 Fe HETATM 137 Fe00 NON A 1 3.628 -1.563 -0.452 1.00 0.00 Fe HETATM 138 Fe00 NON A 1 3.628 3.332 -0.452 1.00 0.00 Fe HETATM 139 Fe00 NON A 1 1.481 -2.265 -1.660 1.00 0.00 Fe HETATM 140 Fe00 NON A 1 1.481 2.630 -1.660 1.00 0.00 Fe HETATM 141 Fe00 NON A 1 -2.875 -2.265 -1.660 1.00 0.00 Fe HETATM 142 Fe00 NON A 1 -2.875 2.630 -1.660 1.00 0.00 Fe HETATM 143 Fe00 NON A 1 0.697 0.182 -1.660 1.00 0.00 Fe HETATM 144 Fe00 NON A 1 0.697 -4.713 -1.660 1.00 0.00 Fe HETATM 145 Fe00 NON A 1 -3.659 0.182 -1.660 1.00 0.00 Fe HETATM 146 Fe00 NON A 1 -3.659 -4.713 -1.660 1.00 0.00 Fe HETATM 147 Fe00 NON A 1 -0.728 -1.563 -2.869 1.00 0.00 Fe HETATM 148 Fe00 NON A 1 -0.728 3.332 -2.869 1.00 0.00 Fe HETATM 149 Fe00 NON A 1 3.628 -1.563 -2.869 1.00 0.00 Fe HETATM 150 Fe00 NON A 1 3.628 3.332 -2.869 1.00 0.00 Fe HETATM 151 Fe00 NON A 1 -1.450 0.885 -2.869 1.00 0.00 Fe HETATM 152 Fe00 NON A 1 -1.450 -4.010 -2.869 1.00 0.00 Fe HETATM 153 Fe00 NON A 1 2.906 0.885 -2.869 1.00 0.00 Fe HETATM 154 Fe00 NON A 1 2.906 -4.010 -2.869 1.00 0.00 Fe HETATM 155 Fe00 NON A 1 1.448 -0.884 -3.776 1.00 0.00 Fe HETATM 156 Fe00 NON A 1 1.448 4.011 -3.776 1.00 0.00 Fe HETATM 157 Fe00 NON A 1 -2.908 -0.884 -3.776 1.00 0.00 Fe HETATM 158 Fe00 NON A 1 -2.908 4.011 -3.776 1.00 0.00 Fe HETATM 159 Fe00 NON A 1 0.729 1.562 -3.775 1.00 0.00 Fe HETATM 160 Fe00 NON A 1 0.729 -3.333 -3.775 1.00 0.00 Fe HETATM 161 Fe00 NON A 1 -3.627 1.562 -3.775 1.00 0.00 Fe HETATM 162 Fe00 NON A 1 -3.627 -3.333 -3.775 1.00 0.00 Fe HETATM 163 Fe00 NON A 1 -0.696 -0.180 -5.014 1.00 0.00 Fe HETATM 164 Fe00 NON A 1 -0.696 4.715 -5.014 1.00 0.00 Fe HETATM 165 Fe00 NON A 1 3.660 -0.180 -5.014 1.00 0.00 Fe HETATM 166 Fe00 NON A 1 3.660 4.715 -5.014 1.00 0.00 Fe HETATM 167 Fe00 NON A 1 -1.482 2.270 -5.015 1.00 0.00 Fe HETATM 168 Fe00 NON A 1 -1.482 -2.625 -5.015 1.00 0.00 Fe HETATM 169 Fe00 NON A 1 2.874 2.270 -5.015 1.00 0.00 Fe HETATM 170 Fe00 NON A 1 2.874 -2.625 -5.015 1.00 0.00 Fe HETATM 171 Fe00 NON A 1 0.698 1.566 -6.213 1.00 0.00 Fe HETATM 172 Fe00 NON A 1 0.698 -3.329 -6.213 1.00 0.00 Fe HETATM 173 Fe00 NON A 1 -3.658 1.566 -6.213 1.00 0.00 Fe HETATM 174 Fe00 NON A 1 -3.658 -3.329 -6.213 1.00 0.00 Fe HETATM 175 Fe00 NON A 1 1.479 -0.880 -6.211 1.00 0.00 Fe HETATM 176 Fe00 NON A 1 1.479 4.015 -6.211 1.00 0.00 Fe HETATM 177 Fe00 NON A 1 -2.877 -0.880 -6.211 1.00 0.00 Fe HETATM 178 Fe00 NON A 1 -2.877 4.015 -6.211 1.00 0.00 Fe HETATM 179 Fe00 NON A 1 -1.470 0.914 -7.207 1.00 0.00 Fe HETATM 180 Fe00 NON A 1 -1.470 -3.981 -7.207 1.00 0.00 Fe HETATM 181 Fe00 NON A 1 2.886 0.914 -7.207 1.00 0.00 Fe HETATM 182 Fe00 NON A 1 2.886 -3.981 -7.207 1.00 0.00 Fe HETATM 183 Fe00 NON A 1 -0.707 -1.531 -7.203 1.00 0.00 Fe HETATM 184 Fe00 NON A 1 -0.707 3.364 -7.203 1.00 0.00 Fe HETATM 185 Fe00 NON A 1 3.649 -1.531 -7.203 1.00 0.00 Fe HETATM 186 Fe00 NON A 1 3.649 3.364 -7.203 1.00 0.00 Fe HETATM 187 Fe00 NON A 1 1.538 -2.286 -8.283 1.00 0.00 Fe HETATM 188 Fe00 NON A 1 1.538 2.609 -8.283 1.00 0.00 Fe HETATM 189 Fe00 NON A 1 -2.818 -2.286 -8.283 1.00 0.00 Fe HETATM 190 Fe00 NON A 1 -2.818 2.609 -8.283 1.00 0.00 Fe HETATM 191 Fe00 NON A 1 0.641 0.167 -8.284 1.00 0.00 Fe HETATM 192 Fe00 NON A 1 0.641 -4.728 -8.284 1.00 0.00 Fe HETATM 193 Fe00 NON A 1 -3.715 0.167 -8.284 1.00 0.00 Fe HETATM 194 Fe00 NON A 1 -3.715 -4.728 -8.284 1.00 0.00 Fe TER 194 NON A 1 END