# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' xprep in P2(1)/n' _shelx_refln_list_code 3 _shelx_F_calc_maximum 151.47 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7009 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.6525 _cell_length_b 14.6357 _cell_length_c 6.1793 _cell_angle_alpha 90.000 _cell_angle_beta 93.801 _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 4 0 0 13.3890 0.4413 14.4826 0.0000 6 0 0 1.4892 1.6369 0.4907 0.0000 8 0 0 20.2484 0.2413 19.0491 0.0000 10 0 0 0.0000 1.4094 0.3035 0.0000 12 0 0 1.7577 1.2811 3.1602 0.0000 14 0 0 2.0651 1.4089 -3.2741 0.0000 16 0 0 10.7276 0.3573 10.3614 0.0000 18 0 0 3.2797 1.5454 2.7330 0.0000 20 0 0 0.0000 2.3708 -2.0697 0.0000 2 1 0 87.2574 0.6093 93.1485 0.0000 3 1 0 31.5465 0.2440 -32.8219 0.0000 4 1 0 91.3200 0.1866 88.7823 0.0000 5 1 0 21.3067 0.2734 -20.6375 0.0000 6 1 0 58.1912 0.2932 -55.1637 0.0000 7 1 0 31.6664 0.2914 30.3601 0.0000 8 1 0 24.2663 0.2408 22.9257 0.0000 9 1 0 2.5768 0.7253 -1.7659 0.0000 10 1 0 8.3117 0.2457 -7.2921 0.0000 11 1 0 15.6558 0.2203 15.4648 0.0000 12 1 0 0.7387 1.1060 1.3032 0.0000 13 1 0 5.8673 0.4166 6.3188 0.0000 14 1 0 0.7717 1.2793 -0.5952 0.0000 15 1 0 10.1157 0.2378 -10.6602 0.0000 16 1 0 3.1320 0.8425 -3.2696 0.0000 17 1 0 6.9292 0.3992 -6.9539 0.0000 18 1 0 2.5801 1.4885 1.7045 0.0000 19 1 0 9.1087 0.4692 9.2917 0.0000 20 1 0 12.9733 0.3499 12.7340 0.0000 1 2 0 40.9090 0.6606 45.3555 0.0000 2 2 0 47.1522 0.6989 49.9374 0.0000 3 2 0 43.7064 0.5275 -44.4502 0.0000 4 2 0 24.5393 0.3147 24.1492 0.0000 5 2 0 13.7954 0.2426 -13.2949 0.0000 6 2 0 11.5032 0.2524 11.5582 0.0000 7 2 0 4.7999 0.5031 -4.5462 0.0000 8 2 0 1.6675 1.1715 1.0811 0.0000 9 2 0 0.0000 1.1460 -0.4528 0.0000 10 2 0 12.7865 0.1974 -12.9535 0.0000 11 2 0 5.2930 0.3738 4.8156 0.0000 12 2 0 6.2157 0.2995 5.9817 0.0000 13 2 0 25.7480 0.3901 26.1887 0.0000 14 2 0 2.6933 0.8147 -2.9204 0.0000 15 2 0 10.0520 0.2602 9.5394 0.0000 16 2 0 7.4087 0.3445 -7.0819 0.0000 17 2 0 3.6655 0.7414 -4.3918 0.0000 18 2 0 7.4487 0.4872 -7.0870 0.0000 19 2 0 4.2613 0.8025 -3.9826 0.0000 20 2 0 3.6883 1.2195 4.2315 0.0000 1 3 0 8.7353 0.4489 9.0739 0.0000 2 3 0 50.7525 0.5233 51.9474 0.0000 3 3 0 15.2886 0.2792 -15.8259 0.0000 4 3 0 27.1622 0.3994 27.8224 0.0000 5 3 0 9.9122 0.3120 -9.9255 0.0000 6 3 0 31.7176 0.4427 32.1343 0.0000 7 3 0 0.0000 1.2527 0.0892 0.0000 8 3 0 1.1637 1.1721 -0.7602 0.0000 9 3 0 2.8401 0.6528 2.6383 0.0000 10 3 0 9.8969 0.2086 9.6018 0.0000 11 3 0 13.8196 0.2195 -13.9964 0.0000 12 3 0 0.0000 1.3474 -0.3066 0.0000 13 3 0 3.6346 0.6161 3.9753 0.0000 14 3 0 8.6844 0.2730 9.0018 0.0000 15 3 0 15.8812 0.2981 15.8555 0.0000 16 3 0 2.3886 1.1761 1.2150 0.0000 17 3 0 11.3114 0.2610 11.5952 0.0000 18 3 0 0.0000 1.4861 -0.2162 0.0000 19 3 0 3.0174 1.1462 -2.4925 0.0000 20 3 0 0.0000 1.7868 -1.6457 0.0000 0 4 0 32.6414 0.4358 -33.7855 0.0000 1 4 0 8.1692 0.4114 8.4517 0.0000 2 4 0 100.0738 0.4136 -97.1248 0.0000 3 4 0 7.5782 0.3941 -8.7677 0.0000 4 4 0 8.9031 0.3240 8.6108 0.0000 5 4 0 26.1822 0.1866 -27.0142 0.0000 6 4 0 2.2276 0.9128 -1.7833 0.0000 7 4 0 16.3562 0.1818 -17.3129 0.0000 8 4 0 2.3504 0.8806 2.0220 0.0000 9 4 0 9.8191 0.2422 -10.2648 0.0000 10 4 0 24.6641 0.2179 -24.2739 0.0000 11 4 0 6.9314 0.2790 6.9966 0.0000 12 4 0 5.7838 0.3858 -5.7197 0.0000 13 4 0 10.8617 0.2319 -11.1002 0.0000 14 4 0 4.6658 0.4425 -5.0418 0.0000 15 4 0 8.8261 0.3114 -9.0524 0.0000 16 4 0 7.8600 0.3502 -7.1864 0.0000 17 4 0 8.8251 0.3520 8.6518 0.0000 18 4 0 2.8191 1.2977 -1.4468 0.0000 19 4 0 0.0000 1.6086 0.5175 0.0000 20 4 0 1.1411 1.7969 -2.2361 0.0000 1 5 0 14.0999 0.2457 14.9994 0.0000 2 5 0 18.0522 0.2064 -18.5497 0.0000 3 5 0 29.1047 0.2730 -28.3017 0.0000 4 5 0 13.9818 0.2252 15.3163 0.0000 5 5 0 26.8306 0.2773 25.5461 0.0000 6 5 0 5.3738 0.5152 5.8178 0.0000 7 5 0 5.6574 0.3959 5.7930 0.0000 8 5 0 36.2400 0.2978 36.2301 0.0000 9 5 0 33.2484 0.4679 -33.2573 0.0000 10 5 0 4.2655 0.4720 4.6904 0.0000 11 5 0 12.7505 0.1836 12.6882 0.0000 12 5 0 4.3186 0.5195 4.4452 0.0000 13 5 0 0.9128 1.1864 -0.6577 0.0000 14 5 0 0.0000 1.2587 1.2434 0.0000 15 5 0 8.5221 0.3402 8.6392 0.0000 16 5 0 1.9260 1.3750 2.7951 0.0000 17 5 0 6.9463 0.4437 -6.9798 0.0000 18 5 0 2.6285 1.2898 -2.2409 0.0000 19 5 0 4.2036 0.9866 4.4733 0.0000 20 5 0 2.9172 1.7331 0.5923 0.0000 0 6 0 32.5960 0.2407 -33.8408 0.0000 1 6 0 5.7445 0.3566 4.9753 0.0000 2 6 0 10.9348 0.2343 -11.4457 0.0000 3 6 0 59.1419 0.9598 -56.8504 0.0000 4 6 0 15.0909 0.2040 -14.5862 0.0000 5 6 0 7.6788 0.2992 -8.3827 0.0000 6 6 0 3.7206 0.5829 -4.0453 0.0000 7 6 0 14.8521 0.2374 -15.9254 0.0000 8 6 0 7.5886 0.2927 7.9234 0.0000 9 6 0 9.3530 0.2470 8.9046 0.0000 10 6 0 14.3221 0.2449 -14.1457 0.0000 11 6 0 44.2964 0.5252 -43.3699 0.0000 12 6 0 17.1998 0.2672 17.1068 0.0000 13 6 0 5.4057 0.4413 -5.2176 0.0000 14 6 0 0.0000 1.1895 -0.6700 0.0000 15 6 0 1.7872 1.3523 -1.0019 0.0000 16 6 0 2.1058 1.3570 -1.9123 0.0000 17 6 0 12.3358 0.3128 -11.5344 0.0000 18 6 0 3.0952 1.0937 2.7059 0.0000 19 6 0 2.5481 1.7222 0.1323 0.0000 1 7 0 37.1364 0.4170 37.1936 0.0000 2 7 0 15.9737 0.1880 15.4216 0.0000 3 7 0 6.3156 0.3229 6.6395 0.0000 4 7 0 41.7854 0.5228 -39.8822 0.0000 5 7 0 22.7105 0.1712 -22.0493 0.0000 6 7 0 20.7199 0.2006 20.7201 0.0000 7 7 0 13.0114 0.1993 -12.6647 0.0000 8 7 0 17.0428 0.1743 16.7856 0.0000 9 7 0 16.0638 0.2121 15.8400 0.0000 10 7 0 14.6691 0.1786 -14.8317 0.0000 11 7 0 14.0530 0.2606 -13.7793 0.0000 12 7 0 1.6949 1.1778 -1.2226 0.0000 13 7 0 2.3112 1.0876 1.7882 0.0000 14 7 0 0.6751 1.2753 0.3618 0.0000 15 7 0 7.8705 0.4142 -8.0200 0.0000 16 7 0 6.6924 0.4922 6.6997 0.0000 17 7 0 0.0000 1.5999 -0.7152 0.0000 18 7 0 6.8201 0.5760 -7.2091 0.0000 19 7 0 4.1866 1.0875 -4.1850 0.0000 0 8 0 17.2978 0.2162 17.9105 0.0000 1 8 0 16.7368 0.1705 17.4303 0.0000 2 8 0 2.9057 0.6945 2.0230 0.0000 3 8 0 24.2582 0.1570 24.1064 0.0000 4 8 0 10.6745 0.1992 -10.8078 0.0000 5 8 0 9.3489 0.2553 -8.6868 0.0000 6 8 0 2.8811 0.6385 3.4590 0.0000 7 8 0 13.2517 0.1855 -13.6737 0.0000 8 8 0 15.3200 0.2673 15.0906 0.0000 9 8 0 0.6547 1.0725 0.4067 0.0000 10 8 0 32.9689 0.1405 31.7353 0.0000 11 8 0 8.6510 0.2568 -8.4571 0.0000 12 8 0 6.9232 0.3518 -7.5745 0.0000 13 8 0 2.0587 1.1220 -2.0415 0.0000 14 8 0 1.3295 1.3562 1.9032 0.0000 15 8 0 4.4412 0.5809 -5.2938 0.0000 16 8 0 7.5604 0.4554 7.2213 0.0000 17 8 0 4.6238 0.7017 4.9490 0.0000 18 8 0 1.4944 1.6488 2.2388 0.0000 19 8 0 0.0000 1.9657 -0.5787 0.0000 1 9 0 4.3205 0.4067 4.9987 0.0000 2 9 0 5.0514 0.3298 -4.9007 0.0000 3 9 0 22.6440 0.2163 22.3186 0.0000 4 9 0 0.0000 1.0432 -0.7775 0.0000 5 9 0 9.2344 0.2069 9.8044 0.0000 6 9 0 16.1486 0.1751 -16.6825 0.0000 7 9 0 1.3156 1.1515 1.8373 0.0000 8 9 0 6.2267 0.3229 -5.7203 0.0000 9 9 0 8.2410 0.3342 -8.1032 0.0000 10 9 0 10.0688 0.2437 9.8288 0.0000 11 9 0 7.6628 0.3194 7.6529 0.0000 12 9 0 7.7727 0.2981 8.2332 0.0000 13 9 0 1.1813 1.3824 -2.0078 0.0000 14 9 0 0.3800 1.3182 0.5649 0.0000 15 9 0 7.8886 0.3411 -7.8306 0.0000 16 9 0 3.5205 0.9681 -4.5016 0.0000 17 9 0 7.1947 0.5048 -7.3032 0.0000 18 9 0 3.9852 1.2566 -5.7038 0.0000 0 10 0 17.9335 0.3887 17.7569 0.0000 1 10 0 12.9599 0.1784 12.5067 0.0000 2 10 0 5.5387 0.3735 -5.2774 0.0000 3 10 0 2.4814 0.7206 2.4628 0.0000 4 10 0 10.3616 0.2058 -10.0942 0.0000 5 10 0 26.2609 0.3304 25.6117 0.0000 6 10 0 2.8294 0.5557 -3.3846 0.0000 7 10 0 5.0452 0.3622 5.1848 0.0000 8 10 0 6.0487 0.4031 -5.7237 0.0000 9 10 0 2.5293 0.8539 1.8868 0.0000 10 10 0 6.3522 0.3547 -6.4805 0.0000 11 10 0 7.5128 0.3331 -7.5616 0.0000 12 10 0 5.4694 0.4353 4.9659 0.0000 13 10 0 13.5105 0.2154 12.9416 0.0000 14 10 0 3.7602 0.7255 3.9129 0.0000 15 10 0 13.9237 0.2859 13.3129 0.0000 16 10 0 10.5963 0.3785 10.6557 0.0000 17 10 0 2.5700 1.5921 1.9982 0.0000 18 10 0 2.1986 1.8074 2.9386 0.0000 1 11 0 0.0000 1.1252 -1.4181 0.0000 2 11 0 22.7797 0.1642 22.8477 0.0000 3 11 0 2.6513 0.5834 2.6948 0.0000 4 11 0 1.7859 0.9654 -1.5362 0.0000 5 11 0 10.5328 0.1742 10.7182 0.0000 6 11 0 14.8039 0.1702 -15.7873 0.0000 7 11 0 23.4578 0.2823 22.8099 0.0000 8 11 0 5.1982 0.4367 6.1378 0.0000 9 11 0 15.9586 0.2003 15.7613 0.0000 10 11 0 1.0555 1.2829 1.4501 0.0000 11 11 0 12.5415 0.1964 -12.0402 0.0000 12 11 0 2.1999 1.1920 -2.5397 0.0000 13 11 0 2.8759 0.9260 -2.8002 0.0000 14 11 0 1.0048 1.4533 -2.0730 0.0000 15 11 0 8.9344 0.4315 -8.8046 0.0000 16 11 0 2.3100 1.5257 -2.3997 0.0000 17 11 0 3.9981 1.0410 3.4900 0.0000 0 12 0 40.8699 0.4343 -41.0171 0.0000 1 12 0 20.4605 0.1427 21.1481 0.0000 2 12 0 0.0000 1.1534 -0.3726 0.0000 3 12 0 8.0564 0.2324 -7.9343 0.0000 4 12 0 1.9703 1.0286 2.3642 0.0000 5 12 0 14.0194 0.1743 -13.8703 0.0000 6 12 0 8.0323 0.2632 -8.6925 0.0000 7 12 0 10.8798 0.2308 9.6056 0.0000 8 12 0 25.6678 0.1795 -25.5097 0.0000 9 12 0 14.8067 0.2467 14.7968 0.0000 10 12 0 1.9424 1.1433 -2.6356 0.0000 11 12 0 9.9906 0.2868 10.0529 0.0000 12 12 0 2.8974 0.9102 -2.1886 0.0000 13 12 0 13.3490 0.2640 12.7160 0.0000 14 12 0 10.8157 0.3879 10.2956 0.0000 15 12 0 4.2325 0.8913 -4.6927 0.0000 16 12 0 4.2339 1.0608 -4.3469 0.0000 1 13 0 4.4052 0.5997 -4.5362 0.0000 2 13 0 11.1301 0.1944 -11.1993 0.0000 3 13 0 4.9805 0.4192 5.3554 0.0000 4 13 0 1.3106 1.1923 2.2221 0.0000 5 13 0 3.2210 0.5396 4.4957 0.0000 6 13 0 9.1678 0.2584 9.2825 0.0000 7 13 0 13.2740 0.1879 -14.1093 0.0000 8 13 0 1.7704 1.1531 1.8390 0.0000 9 13 0 0.0000 1.3071 -0.7487 0.0000 10 13 0 14.6258 0.2310 -14.6685 0.0000 11 13 0 1.4926 1.4532 -2.2600 0.0000 12 13 0 14.9207 0.2208 -14.0417 0.0000 13 13 0 4.9087 0.8085 -4.5928 0.0000 14 13 0 5.3979 0.6092 5.3069 0.0000 15 13 0 9.4211 0.4853 9.6032 0.0000 16 13 0 3.2769 1.5506 2.9546 0.0000 0 14 0 10.8183 0.4123 -11.3656 0.0000 1 14 0 9.4250 0.2571 -9.7496 0.0000 2 14 0 2.5345 0.7459 2.4085 0.0000 3 14 0 3.5012 0.5830 -3.6924 0.0000 4 14 0 7.6366 0.2695 -8.1107 0.0000 5 14 0 2.9345 0.6912 3.8212 0.0000 6 14 0 1.8935 0.9498 -1.9085 0.0000 7 14 0 2.4065 0.8732 0.6401 0.0000 8 14 0 11.9121 0.2206 11.2566 0.0000 9 14 0 8.1024 0.3229 7.7222 0.0000 10 14 0 7.3527 0.3389 7.7886 0.0000 11 14 0 2.1970 1.1434 1.9221 0.0000 12 14 0 5.2577 0.6948 -4.7599 0.0000 13 14 0 10.1186 0.4435 -9.8034 0.0000 14 14 0 4.3388 1.1340 -4.8467 0.0000 15 14 0 1.9218 1.8093 0.5743 0.0000 1 15 0 0.9382 1.3363 0.6720 0.0000 2 15 0 0.8600 1.3440 -2.2138 0.0000 3 15 0 4.7896 0.4271 -4.8948 0.0000 4 15 0 6.8660 0.3153 -7.0728 0.0000 5 15 0 7.5016 0.3367 -7.4916 0.0000 6 15 0 6.9357 0.3482 -6.4543 0.0000 7 15 0 13.7468 0.1972 -13.2051 0.0000 8 15 0 7.3724 0.3507 -7.6576 0.0000 9 15 0 2.7042 1.0060 -3.5681 0.0000 10 15 0 0.7083 1.4679 -1.5227 0.0000 11 15 0 0.9389 1.4844 0.8654 0.0000 12 15 0 0.0000 1.4257 -1.2243 0.0000 13 15 0 0.0000 1.6479 1.3411 0.0000 14 15 0 2.1625 1.6869 -3.4189 0.0000 0 16 0 6.1071 0.6863 6.5680 0.0000 1 16 0 4.2002 0.6378 4.0599 0.0000 2 16 0 14.6525 0.2556 13.8199 0.0000 3 16 0 3.5816 0.7952 3.8821 0.0000 4 16 0 4.1920 0.5335 4.3297 0.0000 5 16 0 4.4598 0.5990 4.2439 0.0000 6 16 0 7.7594 0.3883 8.1408 0.0000 7 16 0 2.1025 1.2770 2.4505 0.0000 8 16 0 3.4469 0.6774 4.1125 0.0000 9 16 0 1.9730 1.5346 1.4176 0.0000 10 16 0 5.7930 0.5944 5.9194 0.0000 11 16 0 7.7457 0.4129 -7.7016 0.0000 12 16 0 2.6633 1.3471 1.9894 0.0000 13 16 0 0.8820 1.8160 3.4128 0.0000 1 17 0 4.4026 0.7278 -4.2722 0.0000 2 17 0 4.7997 0.6180 5.0980 0.0000 3 17 0 1.2815 1.4197 0.9576 0.0000 4 17 0 6.6901 0.3560 -6.7862 0.0000 5 17 0 3.6717 0.7053 -3.5630 0.0000 6 17 0 1.0950 1.4739 -0.1030 0.0000 7 17 0 3.0870 1.0731 -2.4056 0.0000 8 17 0 2.2684 1.4176 -3.0568 0.0000 9 17 0 6.9874 0.4293 7.3530 0.0000 10 17 0 5.0423 0.7701 -5.1581 0.0000 11 17 0 0.0000 1.6519 0.0403 0.0000 12 17 0 0.0000 2.3298 -0.2951 0.0000 0 18 0 0.0000 1.8594 -0.0648 0.0000 1 18 0 1.9649 1.4920 -2.6008 0.0000 2 18 0 8.6058 0.4736 8.4206 0.0000 3 18 0 5.5448 0.6630 5.6186 0.0000 4 18 0 2.8063 1.4077 2.8106 0.0000 5 18 0 0.0000 1.5503 -0.4246 0.0000 6 18 0 3.1785 1.1001 3.6687 0.0000 7 18 0 1.5562 1.6244 -0.7532 0.0000 8 18 0 0.7575 1.5452 0.4558 0.0000 9 18 0 2.2048 1.6528 1.5669 0.0000 10 18 0 9.2593 0.4962 9.1223 0.0000 1 19 0 3.8100 0.9054 -3.5764 0.0000 2 19 0 1.6613 1.6101 -0.2589 0.0000 3 19 0 7.2683 0.4914 7.3088 0.0000 4 19 0 4.8956 0.8934 4.7001 0.0000 5 19 0 0.0000 1.7651 -0.3696 0.0000 6 19 0 4.1687 0.8693 -3.9143 0.0000 7 19 0 2.1063 1.5563 -1.9485 0.0000 8 19 0 4.1472 1.0146 -4.2156 0.0000 0 20 0 5.3471 1.2021 -6.4890 0.0000 1 20 0 2.7141 1.7993 -3.9821 0.0000 2 20 0 1.3827 1.6488 -2.3315 0.0000 3 20 0 2.9103 1.5136 1.3004 0.0000 4 20 0 4.1545 1.2044 4.9355 0.0000 5 20 0 3.7130 1.3685 4.4850 0.0000 -19 0 1 10.1167 0.5577 10.8397 0.0000 -17 0 1 14.6601 0.7461 14.4981 0.0000 -15 0 1 3.5085 1.1232 -2.3401 0.0000 -13 0 1 4.5753 0.6400 -5.9886 0.0000 -11 0 1 20.4221 0.2820 -20.0633 0.0000 -9 0 1 27.3274 0.2364 -25.4254 0.0000 -7 0 1 73.8056 0.3253 69.5731 0.0000 -5 0 1 4.3774 0.8090 4.1726 0.0000 -3 0 1 54.8156 0.2857 55.9533 0.0000 -1 0 1 53.0357 1.0879 -56.1524 0.0000 1 0 1 148.9776 1.6364 151.4670 0.0000 3 0 1 6.6882 0.6772 -6.4499 0.0000 5 0 1 8.4863 0.5954 7.6858 0.0000 7 0 1 37.7818 0.5579 37.3500 0.0000 9 0 1 31.8127 0.5560 32.8739 0.0000 11 0 1 1.0601 1.3642 -0.2922 0.0000 13 0 1 29.1518 0.7351 28.8015 0.0000 15 0 1 2.9784 1.3257 -1.8568 0.0000 17 0 1 0.0000 1.5940 0.8021 0.0000 19 0 1 7.1274 0.7621 6.8684 0.0000 -20 1 1 7.6103 0.7361 -7.9239 0.0000 -19 1 1 7.3129 0.4917 -7.2200 0.0000 -18 1 1 1.0990 1.4756 -1.3764 0.0000 -17 1 1 5.5966 0.4610 -6.0537 0.0000 -16 1 1 2.6771 1.0517 -2.3929 0.0000 -15 1 1 13.9809 0.3582 14.8652 0.0000 -14 1 1 1.9148 1.1995 -2.1202 0.0000 -13 1 1 9.1930 0.2789 7.9289 0.0000 -12 1 1 6.7894 0.2991 7.1133 0.0000 -11 1 1 16.6327 0.1657 -15.6770 0.0000 -10 1 1 9.7747 0.2311 9.3101 0.0000 -9 1 1 7.3214 0.2687 -8.3065 0.0000 -8 1 1 8.9831 0.2807 -9.4223 0.0000 -7 1 1 52.5319 0.3111 -51.1300 0.0000 -6 1 1 48.5862 0.4224 46.6194 0.0000 -5 1 1 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