CRYST1 24.069 14.492 24.922 90.00 103.92 90.00 SCALE1 0.041548 0.000000 0.010294 0.000000 SCALE2 0.000000 0.069001 0.000000 0.000000 SCALE3 0.000000 0.000000 0.041339 0.000000 ATOM 1 NI 0 3.035 14.258 8.750 1.000 2.03 ATOM 2 O1 0 -2.315 9.758 7.814 1.000 6.40 ATOM 3 O2 0 0.427 14.665 10.235 1.000 2.59 ATOM 4 O3 0 -1.607 15.000 11.103 1.000 2.19 ATOM 5 O4 0 -3.068 17.422 8.681 1.000 3.33 ATOM 6 O5 0 -3.256 15.193 8.830 1.000 2.49 ATOM 7 O6 0 1.484 17.743 15.259 1.000 3.42 ATOM 8 O7 0 4.317 9.784 3.353 1.000 3.71 ATOM 9 O8 0 9.688 12.079 7.529 1.000 3.08 ATOM 10 O9 0 9.397 11.817 9.744 1.000 3.51 ATOM 11 O10 0 6.583 13.738 10.575 1.000 5.61 ATOM 12 O11 0 8.489 14.670 9.891 1.000 3.30 ATOM 13 O12 0 7.780 19.776 7.176 1.000 3.27 ATOM 14 N1 0 3.077 13.151 10.380 1.000 1.57 ATOM 15 N2 0 2.480 12.688 7.715 1.000 1.61 ATOM 16 N3 0 2.988 15.356 7.117 1.000 1.63 ATOM 17 N4 0 3.625 15.821 9.773 1.000 1.59 ATOM 18 N5 0 -0.629 10.677 9.051 1.000 2.96 ATOM 19 N6 0 2.254 16.257 13.697 1.000 2.04 ATOM 20 N7 0 4.258 11.951 4.075 1.000 2.37 ATOM 21 N8 0 5.866 18.538 6.917 1.000 2.65 ATOM 22 C1 0 3.423 13.558 11.653 1.000 1.63 ATOM 23 C2 0 3.123 12.541 12.607 1.000 2.08 ATOM 24 H2 0 3.281 12.578 13.523 1.000 2.49 ATOM 25 C3 0 2.567 11.519 11.933 1.000 2.24 ATOM 26 H3 0 2.250 10.725 12.300 1.000 2.69 ATOM 27 C4 0 2.555 11.880 10.543 1.000 1.96 ATOM 28 C5 0 2.082 11.062 9.530 1.000 1.95 ATOM 29 C6 0 2.143 11.437 8.188 1.000 1.79 ATOM 30 C7 0 1.764 10.571 7.110 1.000 2.12 ATOM 31 H7 0 1.509 9.679 7.182 1.000 2.54 ATOM 32 C8 0 1.848 11.288 5.977 1.000 2.10 ATOM 33 H8 0 1.653 10.988 5.118 1.000 2.52 ATOM 34 C9 0 2.293 12.600 6.335 1.000 1.73 ATOM 35 C10 0 2.462 13.629 5.424 1.000 1.70 ATOM 36 C11 0 2.754 14.945 5.813 1.000 1.70 ATOM 37 C12 0 2.821 16.049 4.926 1.000 2.14 ATOM 38 H12 0 2.728 16.013 4.002 1.000 2.57 ATOM 39 C13 0 3.041 17.156 5.654 1.000 2.11 ATOM 40 H13 0 3.103 18.028 5.335 1.000 2.53 ATOM 41 C14 0 3.162 16.730 7.018 1.000 1.60 ATOM 42 C15 0 3.501 17.584 8.051 1.000 1.61 ATOM 43 C16 0 3.762 17.139 9.340 1.000 1.57 ATOM 44 C17 0 4.248 17.963 10.401 1.000 2.10 ATOM 45 H17 0 4.416 18.877 10.351 1.000 2.52 ATOM 46 C18 0 4.419 17.197 11.469 1.000 2.10 ATOM 47 H18 0 4.741 17.468 12.298 1.000 2.52 ATOM 48 C19 0 4.010 15.862 11.102 1.000 1.61 ATOM 49 C20 0 3.919 14.815 11.992 1.000 1.68 ATOM 50 C21 0 1.409 9.749 9.870 1.000 2.40 ATOM 51 C22 0 2.112 8.708 10.462 1.000 3.10 ATOM 52 H22 0 3.012 8.809 10.673 1.000 3.73 ATOM 53 C23 0 1.446 7.490 10.740 1.000 3.94 ATOM 54 H23 0 1.902 6.790 11.147 1.000 4.73 ATOM 55 C24 0 0.124 7.349 10.406 1.000 3.87 ATOM 56 H24 0 -0.303 6.541 10.575 1.000 4.64 ATOM 57 C25 0 -0.574 8.357 9.835 1.000 3.25 ATOM 58 H25 0 -1.468 8.232 9.612 1.000 3.90 ATOM 59 C26 0 0.040 9.584 9.579 1.000 2.55 ATOM 60 C27 0 -1.613 10.721 8.088 1.000 3.70 ATOM 61 C28 0 -1.699 12.019 7.365 1.000 3.50 ATOM 62 C29 0 -2.424 12.089 6.164 1.000 4.35 ATOM 63 H29 0 -2.893 11.346 5.859 1.000 5.22 ATOM 64 C30 0 -2.440 13.265 5.437 1.000 4.59 ATOM 65 H30 0 -2.881 13.294 4.618 1.000 5.50 ATOM 66 C31 0 -1.810 14.393 5.912 1.000 3.84 ATOM 67 H31 0 -1.840 15.177 5.413 1.000 4.61 ATOM 68 C32 0 -1.130 14.380 7.123 1.000 3.01 ATOM 69 C33 0 -1.084 13.171 7.812 1.000 3.19 ATOM 70 H33 0 -0.615 13.138 8.615 1.000 3.82 ATOM 71 C34 0 -0.525 15.611 7.691 1.000 3.14 ATOM 72 H34 0 -0.639 16.325 7.044 1.000 3.76 ATOM 73 H34 0 0.428 15.459 7.785 1.000 3.76 ATOM 74 C35 0 -1.066 16.113 9.059 1.000 2.27 ATOM 75 C36 0 -2.573 16.348 8.874 1.000 2.54 ATOM 76 C37 0 -4.648 15.294 8.382 1.000 2.79 ATOM 77 H37 0 -4.693 15.735 7.519 1.000 3.35 ATOM 78 H37 0 -5.170 15.808 9.018 1.000 3.35 ATOM 79 C38 0 -5.184 13.888 8.281 1.000 3.42 ATOM 80 H38 0 -6.098 13.913 7.989 1.000 5.12 ATOM 81 H38 0 -5.134 13.464 9.141 1.000 5.12 ATOM 82 H38 0 -4.660 13.390 7.648 1.000 5.12 ATOM 83 C39 0 -0.665 15.153 10.169 1.000 2.10 ATOM 84 C40 0 -1.217 14.230 12.287 1.000 2.56 ATOM 85 H40 0 -1.792 14.468 13.031 1.000 3.08 ATOM 86 H40 0 -0.304 14.451 12.530 1.000 3.08 ATOM 87 C41 0 -1.321 12.743 12.025 1.000 3.45 ATOM 88 H41 0 -1.056 12.260 12.812 1.000 5.18 ATOM 89 H41 0 -0.745 12.505 11.295 1.000 5.18 ATOM 90 H41 0 -2.228 12.520 11.803 1.000 5.18 ATOM 91 C42 0 -0.357 17.468 9.412 1.000 2.72 ATOM 92 H42 0 0.582 17.403 9.178 1.000 3.26 ATOM 93 H42 0 -0.747 18.177 8.876 1.000 3.26 ATOM 94 C43 0 -0.475 17.837 10.874 1.000 2.30 ATOM 95 C44 0 -1.611 18.470 11.384 1.000 2.95 ATOM 96 H44 0 -2.285 18.739 10.802 1.000 3.55 ATOM 97 C45 0 -1.750 18.704 12.736 1.000 3.41 ATOM 98 H45 0 -2.512 19.130 13.055 1.000 4.09 ATOM 99 C46 0 -0.761 18.307 13.621 1.000 3.16 ATOM 100 H46 0 -0.866 18.459 14.533 1.000 3.79 ATOM 101 C47 0 0.397 17.678 13.145 1.000 2.27 ATOM 102 C48 0 0.521 17.480 11.770 1.000 2.14 ATOM 103 H48 0 1.300 17.093 11.441 1.000 2.57 ATOM 104 C49 0 1.421 17.258 14.144 1.000 2.34 ATOM 105 C50 0 3.467 15.793 14.268 1.000 1.80 ATOM 106 C51 0 3.861 16.025 15.593 1.000 2.51 ATOM 107 H51 0 3.312 16.510 16.166 1.000 3.01 ATOM 108 C52 0 5.060 15.534 16.039 1.000 2.70 ATOM 109 H52 0 5.327 15.708 16.913 1.000 3.24 ATOM 110 C53 0 5.877 14.789 15.220 1.000 2.69 ATOM 111 H53 0 6.682 14.453 15.543 1.000 3.23 ATOM 112 C54 0 5.496 14.544 13.922 1.000 2.33 ATOM 113 H54 0 6.044 14.032 13.373 1.000 2.79 ATOM 114 C55 0 4.297 15.055 13.417 1.000 1.91 ATOM 115 C56 0 2.278 13.333 3.979 1.000 1.89 ATOM 116 C57 0 1.257 13.892 3.240 1.000 2.35 ATOM 117 H57 0 0.680 14.495 3.651 1.000 2.82 ATOM 118 C58 0 1.066 13.583 1.903 1.000 2.65 ATOM 119 H58 0 0.378 13.982 1.420 1.000 3.18 ATOM 120 C59 0 1.917 12.665 1.290 1.000 2.76 ATOM 121 H59 0 1.791 12.444 0.396 1.000 3.31 ATOM 122 C60 0 2.944 12.085 2.003 1.000 2.66 ATOM 123 H60 0 3.501 11.461 1.595 1.000 3.19 ATOM 124 C61 0 3.146 12.432 3.330 1.000 1.95 ATOM 125 C62 0 4.679 10.646 4.142 1.000 2.61 ATOM 126 C63 0 5.624 10.350 5.278 1.000 2.27 ATOM 127 C64 0 6.463 9.249 5.157 1.000 2.83 ATOM 128 H64 0 6.436 8.721 4.391 1.000 3.39 ATOM 129 C65 0 7.338 8.942 6.183 1.000 2.92 ATOM 130 H65 0 7.901 8.206 6.103 1.000 3.50 ATOM 131 C66 0 7.385 9.724 7.337 1.000 2.69 ATOM 132 H66 0 7.979 9.507 8.019 1.000 3.22 ATOM 133 C67 0 6.544 10.833 7.473 1.000 2.48 ATOM 134 C68 0 5.655 11.112 6.437 1.000 2.26 ATOM 135 H68 0 5.068 11.828 6.525 1.000 2.72 ATOM 136 C69 0 6.605 11.727 8.698 1.000 2.40 ATOM 137 H69 0 6.824 11.184 9.471 1.000 2.88 ATOM 138 H69 0 5.728 12.114 8.847 1.000 2.88 ATOM 139 C70 0 7.653 12.881 8.576 1.000 2.25 ATOM 140 C71 0 7.502 13.779 9.816 1.000 3.01 ATOM 141 C72 0 8.281 15.757 10.864 1.000 5.33 ATOM 142 H72 0 7.400 16.146 10.748 1.000 6.40 ATOM 143 H72 0 8.350 15.415 11.769 1.000 6.40 ATOM 144 C73 0 9.303 16.757 10.628 1.000 6.75 ATOM 145 H73 0 9.190 17.482 11.247 1.000 10.13 ATOM 146 H73 0 9.227 17.088 9.731 1.000 10.13 ATOM 147 H73 0 10.170 16.363 10.752 1.000 10.13 ATOM 148 C74 0 9.049 12.246 8.535 1.000 2.57 ATOM 149 C75 0 10.653 11.045 9.798 1.000 6.10 ATOM 150 C76 0 10.700 10.259 10.956 0.525 4.17 ATOM 151 C76 0 10.494 9.751 9.870 0.475 4.24 ATOM 152 C77 0 7.373 13.690 7.285 1.000 2.59 ATOM 153 H77 0 7.556 13.104 6.534 1.000 3.10 ATOM 154 H77 0 6.423 13.883 7.267 1.000 3.10 ATOM 155 C78 0 8.092 14.979 7.028 1.000 2.28 ATOM 156 C79 0 9.368 15.054 6.510 1.000 2.86 ATOM 157 H79 0 9.840 14.269 6.352 1.000 3.43 ATOM 158 C80 0 9.964 16.272 6.219 1.000 3.21 ATOM 159 H80 0 10.836 16.294 5.898 1.000 3.85 ATOM 160 C81 0 9.274 17.448 6.402 1.000 2.92 ATOM 161 H81 0 9.674 18.262 6.195 1.000 3.50 ATOM 162 C82 0 7.975 17.412 6.898 1.000 2.43 ATOM 163 C83 0 7.415 16.189 7.227 1.000 2.50 ATOM 164 H83 0 6.561 16.170 7.594 1.000 3.00 ATOM 165 C84 0 7.225 18.707 7.019 1.000 2.62 ATOM 166 C85 0 4.864 19.515 7.178 1.000 2.22 ATOM 167 C86 0 5.017 20.856 6.876 1.000 2.66 ATOM 168 H86 0 5.811 21.161 6.501 1.000 3.19 ATOM 169 C87 0 3.995 21.737 7.132 1.000 2.79 ATOM 170 H87 0 4.100 22.638 6.928 1.000 3.35 ATOM 171 C88 0 2.829 21.298 7.681 1.000 2.84 ATOM 172 H88 0 2.140 21.900 7.847 1.000 3.41 ATOM 173 C89 0 2.664 19.961 7.992 1.000 2.49 ATOM 174 H89 0 1.867 19.674 8.376 1.000 2.99 ATOM 175 C90 0 3.671 19.041 7.741 1.000 1.87 ATOM 176 C10 0 8.382 1.609 22.285 1.000 9.17 ATOM 177 C10 0 8.199 1.689 20.853 1.000 8.75 ATOM 178 C10 0 9.228 2.639 20.338 1.000 9.43 ATOM 179 C10 0 10.085 2.999 21.461 1.000 11.39 ATOM 180 C10 0 9.697 2.195 22.545 1.000 13.18 ATOM 181 C20 0 15.014 1.170 1.652 1.000 9.36 ATOM 182 C20 0 15.482 -0.239 1.361 1.000 8.49 ATOM 183 C20 0 14.127 -0.975 1.688 1.000 12.16 ATOM 184 C20 0 13.138 -0.041 1.831 1.000 13.04 ATOM 185 O14 0 13.586 1.286 1.505 0.673 7.21 ATOM 186 C30 0 7.192 2.172 2.160 1.000 8.18 ATOM 187 C30 0 6.298 1.349 1.453 1.000 7.16 ATOM 188 C30 0 5.370 0.506 2.233 1.000 6.94 ATOM 189 C30 0 5.744 0.036 3.612 0.911 7.16 ATOM 190 C30 0 6.224 0.996 3.859 1.000 8.96 ATOM 191 C30 0 7.176 1.756 3.365 1.000 7.05 ATOM 192 O15 0 14.992 -1.220 0.517 0.155 3.44