# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title 'Mn12-acetate at 83 K with resolved disorder' _shelx_refln_list_code 3 _shelx_F_calc_maximum 488.07 _exptl_crystal_F_000 2072.00 _reflns_d_resolution_high 0.7708 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 17.1668 _cell_length_b 17.1668 _cell_length_c 12.2545 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 0 2 0 40.3804 3.0337 -31.3686 0.0000 2 2 0 13.7467 0.9626 21.4962 0.0000 -1 3 0 80.2811 2.2032 -90.3841 0.0000 1 3 0 56.8784 0.8016 53.7163 0.0000 3 3 0 51.7369 1.0760 48.3365 0.0000 -2 4 0 35.1504 1.2821 35.2391 0.0000 0 4 0 152.5981 3.1057 161.1823 0.0000 2 4 0 167.4630 2.5102 172.6038 0.0000 4 4 0 133.8302 1.8658 -136.7880 0.0000 -3 5 0 38.2336 1.0591 40.0380 0.0000 -1 5 0 184.3780 3.9685 -190.2315 0.0000 1 5 0 366.3889 5.4937 347.1012 0.0000 3 5 0 319.1567 4.9361 -317.9603 0.0000 5 5 0 176.0658 2.6878 -183.9642 0.0000 -4 6 0 156.1347 2.6246 -158.2544 0.0000 -2 6 0 255.1203 5.5460 -261.6632 0.0000 0 6 0 108.5822 2.5560 -111.6712 0.0000 2 6 0 54.4716 1.1309 55.3730 0.0000 4 6 0 238.7993 3.3726 -242.1448 0.0000 6 6 0 39.7967 0.8193 38.3001 0.0000 -5 7 0 422.5740 7.0568 -404.4506 0.0000 -3 7 0 196.6211 2.8667 -203.6663 0.0000 -1 7 0 197.1275 3.3874 -201.6986 0.0000 1 7 0 156.5462 2.5731 162.0630 0.0000 3 7 0 13.2052 1.2715 15.6040 0.0000 5 7 0 114.0781 2.2798 115.7764 0.0000 7 7 0 181.5832 2.6395 -187.1683 0.0000 -6 8 0 191.6260 2.4638 -193.4642 0.0000 -4 8 0 188.2151 2.6679 -191.5914 0.0000 -2 8 0 6.0300 2.6551 7.9634 0.0000 0 8 0 13.0938 1.8606 -11.4145 0.0000 2 8 0 70.2589 1.1481 74.5812 0.0000 4 8 0 131.6003 1.9283 134.2183 0.0000 6 8 0 58.9897 0.9477 -56.7493 0.0000 8 8 0 211.1938 2.9527 -210.9963 0.0000 -7 9 0 71.5350 1.1002 72.5893 0.0000 -5 9 0 144.4812 2.1867 -148.4697 0.0000 -3 9 0 18.8217 1.0839 19.0655 0.0000 -1 9 0 111.9826 1.6158 114.7299 0.0000 1 9 0 36.1774 0.9536 37.6445 0.0000 3 9 0 104.8273 1.6418 98.6758 0.0000 5 9 0 2.6327 3.1628 -1.6952 0.0000 7 9 0 80.6679 1.2855 -81.3672 0.0000 9 9 0 45.7541 1.2704 -46.1824 0.0000 -8 10 0 81.6998 1.4055 80.6455 0.0000 -6 10 0 127.7372 2.3604 128.5345 0.0000 -4 10 0 235.0851 3.9605 -231.6883 0.0000 -2 10 0 35.5883 0.8235 37.2920 0.0000 0 10 0 86.3790 1.2543 -86.8059 0.0000 2 10 0 138.0201 2.1147 138.0396 0.0000 4 10 0 100.7898 1.5044 -103.2904 0.0000 6 10 0 91.0222 1.6523 91.3024 0.0000 8 10 0 35.7721 1.5714 33.1938 0.0000 10 10 0 28.7040 1.4489 -29.1785 0.0000 -9 11 0 9.8846 2.7693 5.7573 0.0000 -7 11 0 33.2331 1.0298 33.8496 0.0000 -5 11 0 56.4108 1.1836 -56.3292 0.0000 -3 11 0 39.5167 0.8835 -41.2543 0.0000 -1 11 0 34.3759 0.8480 -35.0831 0.0000 1 11 0 88.5925 1.6205 92.1620 0.0000 3 11 0 270.3320 4.1818 266.1073 0.0000 5 11 0 25.3258 1.2253 -23.1792 0.0000 7 11 0 124.7203 1.9723 123.4104 0.0000 9 11 0 22.6512 1.3056 21.7873 0.0000 11 11 0 42.3568 1.4803 45.3020 0.0000 -10 12 0 62.8962 1.5171 63.3719 0.0000 -8 12 0 11.0016 2.4975 12.0266 0.0000 -6 12 0 20.0137 2.3530 -17.5906 0.0000 -4 12 0 12.0611 2.5133 -11.7310 0.0000 -2 12 0 33.1171 0.9238 34.7073 0.0000 0 12 0 10.7718 2.7673 -6.8672 0.0000 2 12 0 439.8767 6.5925 411.1244 0.0000 4 12 0 132.8328 2.0586 133.1922 0.0000 6 12 0 23.4935 1.5072 23.3786 0.0000 8 12 0 27.7498 1.0776 -27.7794 0.0000 10 12 0 13.8217 2.9006 13.6388 0.0000 12 12 0 12.0785 3.0126 14.3397 0.0000 -11 13 0 17.2029 1.9876 19.7651 0.0000 -9 13 0 146.6793 2.5228 139.7886 0.0000 -7 13 0 23.2762 1.2474 -23.6090 0.0000 -5 13 0 58.5242 1.3418 58.4392 0.0000 -3 13 0 41.2020 0.9780 42.1008 0.0000 -1 13 0 72.5902 1.2290 74.2050 0.0000 1 13 0 24.1588 1.7756 23.5652 0.0000 3 13 0 197.4868 3.4787 190.9045 0.0000 5 13 0 68.7842 1.3348 66.8140 0.0000 7 13 0 41.1540 1.5647 -42.2031 0.0000 9 13 0 123.3184 2.1542 -119.5529 0.0000 11 13 0 68.9124 1.5740 65.7938 0.0000 13 13 0 61.6901 2.1980 -59.8125 0.0000 -12 14 0 14.8716 2.4111 -18.0214 0.0000 -10 14 0 259.3826 5.3447 241.0110 0.0000 -8 14 0 27.7939 1.4171 28.2022 0.0000 -6 14 0 72.1849 1.6116 69.7611 0.0000 -4 14 0 11.1643 2.7779 7.9717 0.0000 -2 14 0 9.4812 2.3694 -4.2794 0.0000 0 14 0 33.3012 1.7990 32.1371 0.0000 2 14 0 8.4943 5.7971 -5.7949 0.0000 4 14 0 10.1904 2.7223 -12.6089 0.0000 6 14 0 58.8097 1.5829 57.6643 0.0000 8 14 0 126.4039 2.3570 -118.0175 0.0000 10 14 0 3.6127 4.0391 1.3951 0.0000 12 14 0 29.0923 1.5418 -27.0950 0.0000 14 14 0 15.4509 3.2293 15.3117 0.0000 -13 15 0 56.0708 1.9741 58.7036 0.0000 -11 15 0 65.0749 1.7715 65.5642 0.0000 -9 15 0 138.0114 2.8860 133.1686 0.0000 -7 15 0 55.2698 1.4344 54.6877 0.0000 -5 15 0 7.6236 3.4005 9.0337 0.0000 -3 15 0 92.5249 1.6125 -90.3237 0.0000 -1 15 0 26.7930 1.3908 25.8123 0.0000 1 15 0 33.5017 1.3079 -31.7624 0.0000 3 15 0 83.6785 1.6421 83.4967 0.0000 5 15 0 18.9387 2.7621 16.2504 0.0000 7 15 0 13.4505 2.7888 13.5259 0.0000 9 15 0 88.8866 2.0455 -86.4804 0.0000 11 15 0 42.1471 1.7057 -40.5577 0.0000 13 15 0 29.0823 2.3165 -27.9273 0.0000 15 15 0 22.6395 2.6415 24.9198 0.0000 -14 16 0 7.8888 6.5433 8.1844 0.0000 -12 16 0 11.7142 3.5594 4.8970 0.0000 -10 16 0 31.2675 2.3253 33.7206 0.0000 -8 16 0 6.2793 5.5328 8.5039 0.0000 -6 16 0 52.0995 1.5850 50.9312 0.0000 -4 16 0 69.3391 2.6317 -71.2164 0.0000 -2 16 0 51.0140 1.9891 -52.4683 0.0000 0 16 0 8.6766 6.3744 10.0402 0.0000 2 16 0 1.2611 4.6042 6.2983 0.0000 4 16 0 58.5804 1.5193 58.6738 0.0000 6 16 0 90.7689 2.2039 -84.2138 0.0000 8 16 0 4.8247 6.6250 5.8486 0.0000 10 16 0 153.5873 3.6799 -143.3713 0.0000 12 16 0 94.6167 2.6556 -94.9543 0.0000 14 16 0 6.5654 6.5425 5.7187 0.0000 -13 17 0 11.1824 5.2067 8.9914 0.0000 -11 17 0 6.5484 5.7539 -9.7018 0.0000 -9 17 0 40.2111 1.6808 43.5210 0.0000 -7 17 0 18.3922 2.1019 16.4787 0.0000 -5 17 0 36.5026 1.5884 37.3710 0.0000 -3 17 0 79.8352 1.7638 -75.0404 0.0000 -1 17 0 11.6454 3.0813 12.9605 0.0000 1 17 0 115.7446 2.6764 -110.4990 0.0000 3 17 0 106.0134 2.7346 100.9358 0.0000 5 17 0 80.2583 2.2069 -78.2147 0.0000 7 17 0 77.2224 2.5848 -74.9490 0.0000 9 17 0 103.6617 3.0711 -103.8800 0.0000 11 17 0 83.9292 2.6936 -84.4366 0.0000 13 17 0 14.3240 4.6956 -16.0111 0.0000 -12 18 0 8.3733 6.3538 11.5234 0.0000 -10 18 0 33.4486 1.9935 35.0066 0.0000 -8 18 0 38.6373 2.4335 39.7124 0.0000 -6 18 0 51.2133 1.9827 -53.4270 0.0000 -4 18 0 11.4345 3.4980 -11.5724 0.0000 -2 18 0 35.9612 1.7433 -38.9330 0.0000 0 18 0 153.2815 4.0623 -144.3237 0.0000 2 18 0 12.2483 3.1703 -13.9065 0.0000 4 18 0 60.7886 1.8175 59.5751 0.0000 6 18 0 74.5626 2.0638 -75.9895 0.0000 8 18 0 6.4303 8.0614 -3.9694 0.0000 10 18 0 97.9680 3.1938 -93.5566 0.0000 12 18 0 83.1022 2.5482 82.9017 0.0000 -11 19 0 61.0214 2.2817 -61.8454 0.0000 -9 19 0 67.7003 2.0386 68.0803 0.0000 -7 19 0 27.0717 1.9751 -27.8662 0.0000 -5 19 0 77.5225 2.2478 -76.5534 0.0000 -3 19 0 95.1415 2.5153 -92.1945 0.0000 -1 19 0 97.7520 3.1552 -95.1654 0.0000 1 19 0 54.4933 1.8627 -54.7355 0.0000 3 19 0 26.6309 1.7734 -27.6350 0.0000 5 19 0 37.7891 1.9018 40.7198 0.0000 7 19 0 59.1577 1.9689 56.6139 0.0000 9 19 0 55.8537 2.3667 -55.5938 0.0000 11 19 0 32.5233 2.8221 30.1440 0.0000 -8 20 0 32.7668 2.9929 32.8613 0.0000 -6 20 0 69.7767 2.2293 -71.7076 0.0000 -4 20 0 42.5534 2.2883 -42.9837 0.0000 -2 20 0 155.6221 4.2057 -144.2915 0.0000 0 20 0 69.8801 2.8318 66.6140 0.0000 2 20 0 22.7490 2.2591 -28.3191 0.0000 4 20 0 30.2259 2.1573 31.5202 0.0000 6 20 0 67.5073 2.9289 67.4725 0.0000 8 20 0 17.8396 3.8621 21.4541 0.0000 -7 21 0 17.3895 4.7507 -8.6239 0.0000 -5 21 0 56.7644 2.3281 54.7896 0.0000 -3 21 0 62.1769 3.4679 -62.4376 0.0000 -1 21 0 8.5071 5.9152 -10.3827 0.0000 1 21 0 56.9019 2.3833 59.2284 0.0000 3 21 0 7.0728 6.2269 0.4938 0.0000 5 21 0 21.5347 4.1142 25.2701 0.0000 7 21 0 0.0000 6.9898 -0.4560 0.0000 -2 22 0 85.1857 3.0867 -81.9192 0.0000 0 22 0 0.0000 6.9412 6.6028 0.0000 2 22 0 27.5182 3.1887 -30.6571 0.0000 0 1 1 353.4711 22.8241 481.6895 78.6988 -1 2 1 127.6797 2.4903 -88.3261 99.7072 1 2 1 169.0783 2.6348 -77.1739 156.4569 -2 3 1 66.7142 0.7735 51.0003 -44.5009 0 3 1 85.1534 0.9613 19.9621 81.3815 2 3 1 184.2516 1.9034 161.8198 86.6857 -3 4 1 133.4759 1.6468 128.3609 -39.2966 -1 4 1 157.5004 1.6216 101.6992 123.5644 1 4 1 234.8208 2.4587 89.5336 209.9838 3 4 1 45.7407 0.5502 -23.5965 41.2872 -4 5 1 38.8451 0.6445 -3.2654 39.5957 -2 5 1 93.4063 1.1262 38.8072 -88.5844 0 5 1 124.8788 1.3281 15.5628 122.7564 2 5 1 64.6635 0.7261 -1.9356 64.9882 4 5 1 229.6577 2.1349 -238.2436 -19.7517 -5 6 1 230.4601 2.4685 -205.5881 -101.3565 -3 6 1 139.0593 1.4845 -103.7946 102.9056 -1 6 1 211.6785 2.1926 -208.1212 -70.2689 1 6 1 178.6581 1.9306 144.6095 111.1644 3 6 1 208.1836 1.9916 -211.0007 46.2293 5 6 1 61.5840 0.7026 -1.3069 64.3120 -6 7 1 131.6982 1.5192 -132.7080 -22.5445 -4 7 1 274.2808 3.0502 -248.3311 102.8761 -2 7 1 166.0778 1.6473 -154.9711 67.8186 0 7 1 89.7141 0.8942 10.5526 92.3464 2 7 1 88.6895 0.9340 13.3796 91.2322 4 7 1 13.6599 0.7117 -9.6313 6.4574 6 7 1 75.0547 1.0140 52.2042 -55.6378 -7 8 1 199.2241 1.9992 -150.9722 130.0383 -5 8 1 214.7374 2.3084 -217.4766 -28.6039 -3 8 1 51.5359 0.6566 -48.3635 -24.6423 -1 8 1 10.1024 1.1244 -2.9964 3.8739 1 8 1 50.4087 0.6650 -40.7349 25.1067 3 8 1 99.4541 1.0216 95.2822 37.6636 5 8 1 119.5607 1.0958 113.0900 -45.4952 7 8 1 227.0839 2.5987 -212.1545 -87.6443 -8 9 1 26.0336 1.0100 8.9154 -20.9188 -6 9 1 52.2738 0.7647 -7.1564 52.8116 -4 9 1 178.7460 2.2496 -155.4334 -93.3434 -2 9 1 153.3559 1.6818 149.3319 -47.9783 0 9 1 41.7096 0.5777 27.6039 -27.0850 2 9 1 42.4692 0.5711 -13.6078 41.6660 4 9 1 28.8471 0.7678 32.0325 -3.3297 6 9 1 44.8826 0.8577 35.7788 -26.3045 8 9 1 101.6483 1.1215 -75.9223 -68.8559 -9 10 1 31.5336 0.8830 -20.6815 -22.2015 -7 10 1 180.8031 1.7960 179.8356 -15.0507 -5 10 1 162.4949 1.8966 -155.4706 -53.5593 -3 10 1 95.4538 1.1587 -95.2744 -11.1623 -1 10 1 63.3217 0.7367 24.2309 -58.2211 1 10 1 22.4679 0.6953 -0.5780 21.7552 3 10 1 45.6153 0.7380 24.5426 38.6836 5 10 1 18.9701 1.0079 -17.7811 -10.6409 7 10 1 103.4642 1.1512 98.9099 -14.0527 9 10 1 52.7519 0.9062 17.4850 -49.2027 -10 11 1 45.3055 0.9346 -45.9520 14.9723 -8 11 1 17.4947 1.2136 15.8724 8.3232 -6 11 1 39.4108 0.8755 37.8390 11.2709 -4 11 1 173.1933 1.8159 -140.7346 -103.2935 -2 11 1 35.5817 0.9112 22.2467 26.6244 0 11 1 61.3584 0.7266 -34.9689 -48.7005 2 11 1 338.7338 3.5130 303.5735 118.8411 4 11 1 68.6796 0.9349 2.4238 -69.0545 6 11 1 81.1925 1.0557 80.5310 -9.3937 8 11 1 111.4744 1.2795 86.0679 -67.6536 10 11 1 71.9451 1.1770 -2.3679 -68.9940 -11 12 1 29.3049 0.9883 -27.5120 1.5683 -9 12 1 69.2799 0.9819 64.4513 22.6033 -7 12 1 67.2135 0.9445 -65.3091 11.5462 -5 12 1 72.9809 0.9353 51.0436 -53.7343 -3 12 1 31.5219 0.7773 30.0112 -4.7847 -1 12 1 54.4434 0.7158 10.8090 -53.4785 1 12 1 185.3794 1.9268 176.7678 -56.1531 3 12 1 276.5897 2.8695 267.1249 -28.5163 5 12 1 66.9082 0.9295 8.6201 -65.6039 7 12 1 60.4616 1.0525 -19.3200 -56.3509 9 12 1 85.3826 1.4383 -57.5954 -60.1703 11 12 1 80.8978 1.2666 74.9576 29.5214 -12 13 1 83.2659 1.5364 -80.1761 -4.6068 -10 13 1 170.9764 2.4319 148.5149 62.6897 -8 13 1 39.8750 0.8806 34.5471 -20.1234 -6 13 1 15.2383 1.3602 3.6060 4.2674 -4 13 1 95.9463 1.1403 84.8740 -40.3424 -2 13 1 58.5062 0.7647 8.4010 -55.9626 0 13 1 97.1340 1.0674 40.8552 -86.4938 2 13 1 113.4941 1.3215 107.5921 29.3978 4 13 1 46.4890 1.0315 45.0212 14.0146 6 13 1 54.5225 1.0883 52.7224 -17.7623 8 13 1 119.9797 1.6635 -114.6853 -8.1790 10 13 1 20.3516 1.2082 -20.1968 -0.7596 12 13 1 24.5743 1.1440 11.1479 24.1091 -13 14 1 20.2699 1.4999 -3.0999 -20.1630 -11 14 1 64.3329 1.2608 63.5429 -12.6475 -9 14 1 186.7094 2.6162 175.6677 -20.3483 -7 14 1 53.7514 0.9149 36.9984 -38.9821 -5 14 1 38.7739 0.8655 15.6637 -34.2043 -3 14 1 49.9651 0.7678 -28.0730 -40.5796 -1 14 1 81.3248 1.1030 77.2745 -19.0803 1 14 1 73.7466 1.2843 -64.8489 -30.4959 3 14 1 91.9339 1.1231 -6.1756 89.2162 5 14 1 16.9984 1.3484 -5.9150 14.2412 7 14 1 9.6350 2.6853 -8.9671 4.4572 9 14 1 78.5940 1.3563 -77.4589 -11.7306 11 14 1 34.0111 1.0380 32.5392 8.5909 13 14 1 19.2384 1.5888 -11.8389 17.9222 -14 15 1 78.7604 1.5162 60.9854 -45.4680 -12 15 1 64.3748 1.3611 22.4558 -58.9657 -10 15 1 136.9247 2.1741 130.4672 8.9893 -8 15 1 37.8290 1.5195 16.6897 -34.6606 -6 15 1 97.4116 1.4204 94.3527 14.5310 -4 15 1 108.7199 1.4620 -102.0824 -23.6129 -2 15 1 64.9456 1.0146 -60.3971 -20.1103 0 15 1 27.5404 1.7946 21.3561 19.5122 2 15 1 21.7752 1.2980 16.9940 10.1847 4 15 1 45.5490 1.0197 17.8060 38.7742 6 15 1 36.0111 1.1655 37.6274 -0.0594 8 15 1 27.3300 1.5795 -11.9090 28.0104 10 15 1 12.0690 2.5572 -4.9405 -9.4375 12 15 1 72.4483 1.4215 -70.0261 15.3372 14 15 1 43.8117 1.3396 36.9299 20.0360 -15 16 1 34.1854 1.8375 -10.5793 -34.0423 -13 16 1 53.6701 1.3992 47.7894 -24.3855 -11 16 1 26.3872 1.5226 -18.2759 -17.1974 -9 16 1 45.0095 1.2393 10.2962 46.0994 -7 16 1 24.6376 1.1448 22.3660 13.0188 -5 16 1 24.4105 1.3341 21.8994 9.8696 -3 16 1 127.8383 1.7155 -115.7858 -41.0574 -1 16 1 38.1014 1.2563 28.1061 25.6253 1 16 1 30.0935 1.0690 -17.5380 -24.5330 3 16 1 131.7352 1.8258 84.7858 95.4200 5 16 1 38.7645 1.0797 -34.6090 17.4676 7 16 1 12.3457 2.0478 -1.7381 11.8121 9 16 1 59.8719 1.3349 -58.3155 -15.0599 11 16 1 110.6808 1.9528 -98.7791 38.2762 13 16 1 75.3240 1.6882 -63.2697 38.0660 15 16 1 23.1330 2.3458 23.7125 11.8908 -14 17 1 44.9393 1.6022 -38.3496 -27.5410 -12 17 1 29.5026 1.5611 28.1565 1.3010 -10 17 1 18.8729 1.8946 -10.5245 17.0386 -8 17 1 34.5444 1.2069 12.6646 34.0090 -6 17 1 18.2316 1.4897 14.8001 -9.0408 -4 17 1 9.8883 2.2689 4.7130 4.5102 -2 17 1 18.0727 1.1359 -16.1062 10.6354 0 17 1 57.5387 1.1761 -56.2246 -4.5452 2 17 1 34.3020 1.1549 30.2794 20.6489 4 17 1 83.3307 1.5464 49.0237 67.0869 6 17 1 142.8925 2.8153 -132.7036 26.3463 8 17 1 30.4470 1.4351 -14.6944 27.8873 10 17 1 129.4069 2.5279 -123.8386 -5.9235 12 17 1 30.0499 1.7468 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