CRYST1 8.646 14.245 31.760 90.00 90.00 90.00 SCALE1 0.115656 0.000000 0.000000 0.000000 SCALE2 0.000000 0.070200 0.000000 0.000000 SCALE3 0.000000 0.000000 0.031486 0.000000 ATOM 1 BR1 0 6.199 13.213 5.521 1.000 6.27 ATOM 2 BR2 0 1.781 -1.095 5.440 1.000 5.77 ATOM 3 BR3 0 1.121 18.073 0.584 1.000 7.05 ATOM 4 O1 0 3.987 6.785 6.402 1.000 4.42 ATOM 5 O2 0 5.895 2.157 6.167 1.000 6.52 ATOM 6 O3 0 5.093 2.176 4.146 1.000 5.48 ATOM 7 O4 0 -0.462 5.340 4.382 1.000 4.38 ATOM 8 O5 0 1.980 9.780 4.095 1.000 5.62 ATOM 9 O6 0 1.248 10.014 6.150 1.000 4.72 ATOM 10 O7 0 -1.331 11.666 1.034 1.000 4.44 ATOM 11 O8 0 0.814 7.086 0.804 1.000 6.10 ATOM 12 O9 0 0.144 7.136 -1.258 1.000 4.69 ATOM 13 C1 0 5.031 7.171 5.488 1.000 3.10 ATOM 14 C2 0 5.337 6.334 6.655 1.000 3.89 ATOM 15 H2 0 5.815 6.765 7.394 1.000 4.67 ATOM 16 C3 0 5.566 4.891 6.470 1.000 4.10 ATOM 17 H3 0 5.996 4.408 7.138 1.000 4.91 ATOM 18 C4 0 5.170 4.269 5.372 1.000 3.31 ATOM 19 C5 0 5.423 2.811 5.271 1.000 4.66 ATOM 20 C6 0 4.292 2.835 3.136 1.000 5.61 ATOM 21 H6A 0 3.357 2.792 3.391 1.000 6.73 ATOM 22 H6B 0 4.393 2.366 2.292 1.000 6.73 ATOM 23 C7 0 4.690 4.262 2.957 1.000 4.81 ATOM 24 H7A 0 4.150 4.664 2.258 1.000 5.77 ATOM 25 H7B 0 5.619 4.309 2.685 1.000 5.77 ATOM 26 C8 0 4.500 5.028 4.250 1.000 3.39 ATOM 27 H8 0 3.539 5.068 4.441 1.000 4.07 ATOM 28 C9 0 5.025 6.459 4.159 1.000 3.47 ATOM 29 H9A 0 5.928 6.441 3.806 1.000 4.17 ATOM 30 H9B 0 4.473 6.958 3.536 1.000 4.17 ATOM 31 C10 0 5.369 8.617 5.493 1.000 3.15 ATOM 32 C11 0 6.282 9.189 4.631 1.000 4.00 ATOM 33 H11 0 6.720 8.645 4.018 1.000 4.81 ATOM 34 C12 0 6.566 10.531 4.645 1.000 4.37 ATOM 35 H12 0 7.190 10.885 4.053 1.000 5.24 ATOM 36 C13 0 5.922 11.345 5.540 1.000 4.08 ATOM 37 C14 0 5.021 10.814 6.416 1.000 4.35 ATOM 38 H14 0 4.588 11.374 7.020 1.000 5.22 ATOM 39 C15 0 4.740 9.469 6.424 1.000 4.08 ATOM 40 H15 0 4.137 9.122 7.042 1.000 4.90 ATOM 41 C16 0 0.677 4.963 5.207 1.000 3.24 ATOM 42 C17 0 0.865 5.680 3.945 1.000 3.80 ATOM 43 H17 0 1.225 5.160 3.196 1.000 4.56 ATOM 44 C18 0 1.244 7.110 3.999 1.000 3.76 ATOM 45 H18 0 1.640 7.501 3.254 1.000 4.52 ATOM 46 C19 0 1.036 7.847 5.081 1.000 3.15 ATOM 47 C20 0 1.448 9.269 5.046 1.000 3.96 ATOM 48 C21 0 0.468 9.507 7.255 1.000 4.67 ATOM 49 H21 0 -0.476 9.603 7.056 1.000 5.61 ATOM 50 H21 0 0.661 10.025 8.052 1.000 5.61 ATOM 51 C22 0 0.778 8.069 7.510 1.000 3.75 ATOM 52 H22 0 0.278 7.758 8.280 1.000 4.50 ATOM 53 H22 0 1.724 7.967 7.702 1.000 4.50 ATOM 54 C23 0 0.413 7.242 6.297 1.000 3.31 ATOM 55 H23 0 -0.560 7.283 6.187 1.000 3.97 ATOM 56 C24 0 0.804 5.769 6.469 1.000 3.30 ATOM 57 H24 0 1.721 5.722 6.780 1.000 3.96 ATOM 58 H24 0 0.240 5.373 7.152 1.000 3.96 ATOM 59 C25 0 0.946 3.502 5.268 1.000 3.35 ATOM 60 C26 0 0.215 2.602 4.513 1.000 4.29 ATOM 61 H26 0 -0.472 2.919 3.972 1.000 5.15 ATOM 62 C27 0 0.479 1.240 4.542 1.000 4.81 ATOM 63 H27 0 -0.019 0.652 4.021 1.000 5.78 ATOM 64 C28 0 1.473 0.781 5.338 1.000 4.08 ATOM 65 C29 0 2.243 1.635 6.101 1.000 4.16 ATOM 66 H29 0 2.937 1.310 6.627 1.000 4.99 ATOM 67 C30 0 1.958 2.981 6.062 1.000 3.99 ATOM 68 H30 0 2.461 3.562 6.586 1.000 4.79 ATOM 69 C31 0 -0.197 12.071 0.249 1.000 3.41 ATOM 70 C32 0 -0.003 11.210 1.430 1.000 3.58 ATOM 71 H32 0 0.393 11.624 2.225 1.000 4.30 ATOM 72 C33 0 0.258 9.783 1.219 1.000 3.70 ATOM 73 H33 0 0.597 9.278 1.923 1.000 4.44 ATOM 74 C34 0 0.025 9.187 0.053 1.000 3.20 ATOM 75 C35 0 0.345 7.737 -0.083 1.000 3.88 ATOM 76 C36 0 -0.550 7.810 -2.332 1.000 4.45 ATOM 77 H36 0 -1.507 7.725 -2.197 1.000 5.34 ATOM 78 H36 0 -0.329 7.383 -3.174 1.000 5.34 ATOM 79 C37 0 -0.188 9.262 -2.403 1.000 4.01 ATOM 80 H37 0 -0.659 9.679 -3.141 1.000 4.81 ATOM 81 H37 0 0.765 9.352 -2.563 1.000 4.81 ATOM 82 C38 0 -0.552 9.958 -1.113 1.000 3.19 ATOM 83 H38 0 -1.529 9.956 -1.028 1.000 3.83 ATOM 84 C39 0 -0.076 11.402 -1.095 1.000 3.62 ATOM 85 H39 0 0.853 11.427 -1.373 1.000 4.34 ATOM 86 H39 0 -0.591 11.908 -1.743 1.000 4.34 ATOM 87 C40 0 0.141 13.518 0.346 1.000 3.58 ATOM 88 C41 0 1.248 14.045 -0.281 1.000 4.30 ATOM 89 H41 0 1.789 13.481 -0.784 1.000 5.16 ATOM 90 C42 0 1.585 15.389 -0.189 1.000 4.73 ATOM 91 H42 0 2.353 15.724 -0.593 1.000 5.68 ATOM 92 C43 0 0.736 16.204 0.525 1.000 5.14 ATOM 93 C44 0 -0.359 15.728 1.137 1.000 5.11 ATOM 94 H44 0 -0.915 16.305 1.609 1.000 6.13 ATOM 95 C45 0 -0.661 14.389 1.068 1.000 4.27 ATOM 96 H45 0 -1.411 14.064 1.511 1.000 5.12