# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' D3 ist wabs in P-1' _shelx_refln_list_code 3 _shelx_F_calc_maximum 286.57 _exptl_crystal_F_000 1171.24 _reflns_d_resolution_high 0.7249 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.5727 _cell_length_b 14.9626 _cell_length_c 15.7828 _cell_angle_alpha 80.578 _cell_angle_beta 82.201 _cell_angle_gamma 64.867 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 10.9591 0.9659 -9.8506 0.0000 3 0 0 154.8442 2.2528 -149.8420 0.0000 4 0 0 16.5106 0.5094 16.8485 0.0000 5 0 0 35.7951 0.4537 32.8736 0.0000 6 0 0 9.6829 0.8034 13.2675 0.0000 7 0 0 34.9858 0.2565 -36.7927 0.0000 8 0 0 67.3424 0.8698 -65.4867 0.0000 9 0 0 10.7560 0.5724 -11.8321 0.0000 10 0 0 32.9480 0.3374 32.9470 0.0000 11 0 0 4.9884 1.2307 4.0967 0.0000 12 0 0 4.2908 1.4534 -3.6929 0.0000 13 0 0 29.7459 1.8365 -28.1143 0.0000 14 0 0 31.7512 2.1720 -30.9264 0.0000 15 0 0 20.7883 1.5880 19.2895 0.0000 16 0 0 15.0885 0.7990 14.6279 0.0000 -16 1 0 5.0206 3.1521 8.1661 0.0000 -15 1 0 2.2999 2.1755 -1.4565 0.0000 -14 1 0 25.0970 1.5959 -23.8631 0.0000 -13 1 0 4.8782 1.3188 -4.1066 0.0000 -12 1 0 12.7561 0.6992 12.1436 0.0000 -11 1 0 0.0000 2.4668 -0.6447 0.0000 -10 1 0 6.2451 1.0061 -6.5040 0.0000 -9 1 0 34.2865 0.5244 -34.6586 0.0000 -8 1 0 46.4275 0.5993 -47.6034 0.0000 -7 1 0 32.4391 0.2797 33.8311 0.0000 -6 1 0 43.1112 0.2184 43.6627 0.0000 -5 1 0 14.8141 0.5347 14.7279 0.0000 -4 1 0 12.6053 0.5455 -12.7087 0.0000 -3 1 0 42.7266 0.5985 -37.9713 0.0000 -2 1 0 31.7560 0.3667 26.9996 0.0000 -1 1 0 99.0375 0.5556 95.7293 0.0000 1 1 0 99.5633 0.4041 -109.6129 0.0000 2 1 0 66.0695 1.1336 -72.7676 0.0000 3 1 0 142.2934 0.5727 143.4787 0.0000 4 1 0 64.8212 0.2953 -67.7945 0.0000 5 1 0 56.6700 0.2882 57.5763 0.0000 6 1 0 27.9672 0.4347 25.8061 0.0000 7 1 0 31.4412 0.3623 -33.9296 0.0000 8 1 0 35.2904 0.3589 -36.7570 0.0000 9 1 0 0.7552 2.0973 -0.1450 0.0000 10 1 0 14.1212 0.4530 14.2479 0.0000 11 1 0 14.9994 0.4376 -13.2129 0.0000 12 1 0 15.8999 0.3955 -15.0812 0.0000 13 1 0 21.4457 0.3737 -20.8032 0.0000 14 1 0 6.8548 1.0513 -7.7389 0.0000 15 1 0 32.1405 2.4442 30.1428 0.0000 16 1 0 2.9300 2.2730 1.8175 0.0000 17 1 0 10.2418 0.9754 -9.9879 0.0000 -16 2 0 3.1417 2.5523 -2.0040 0.0000 -15 2 0 16.1347 0.6428 -16.2243 0.0000 -14 2 0 12.9312 0.5319 -11.6717 0.0000 -13 2 0 11.2897 0.7578 11.5581 0.0000 -12 2 0 12.5320 0.7034 11.2435 0.0000 -11 2 0 19.2457 0.5889 -19.2799 0.0000 -10 2 0 29.5411 0.2416 -29.1652 0.0000 -9 2 0 41.0763 0.2209 -40.6800 0.0000 -8 2 0 8.3796 0.6980 -5.8381 0.0000 -7 2 0 52.1282 0.2983 52.6852 0.0000 -6 2 0 14.2350 0.4503 14.9076 0.0000 -5 2 0 54.8353 0.1851 -58.6289 0.0000 -4 2 0 5.9505 1.2083 5.5358 0.0000 -3 2 0 16.5793 0.4528 18.4065 0.0000 -2 2 0 17.2728 0.5133 13.2085 0.0000 -1 2 0 79.3480 1.0180 81.7225 0.0000 0 2 0 50.4137 0.7626 -57.7839 0.0000 1 2 0 53.1428 0.2376 -52.0229 0.0000 2 2 0 36.2861 0.4407 40.7605 0.0000 3 2 0 245.4504 0.9207 232.0626 0.0000 4 2 0 4.3799 2.4739 -4.0143 0.0000 5 2 0 18.1059 0.3953 17.0702 0.0000 6 2 0 17.8119 0.4288 -17.8453 0.0000 7 2 0 81.0573 1.2572 -82.8302 0.0000 8 2 0 7.7545 0.8131 -4.2753 0.0000 9 2 0 51.8985 0.5932 50.3844 0.0000 10 2 0 3.8973 1.6044 5.7429 0.0000 11 2 0 13.6590 0.4641 -13.1564 0.0000 12 2 0 18.1226 0.3450 -18.7374 0.0000 13 2 0 1.9893 1.9685 0.7841 0.0000 14 2 0 22.4811 1.5576 21.7672 0.0000 15 2 0 23.5047 1.2239 22.8154 0.0000 16 2 0 9.6021 0.8315 -9.2955 0.0000 17 2 0 9.6767 0.8512 -9.7068 0.0000 -15 3 0 23.2843 0.5960 -24.0125 0.0000 -14 3 0 5.0221 1.3202 6.1949 0.0000 -13 3 0 19.8154 0.4948 20.9966 0.0000 -12 3 0 11.6548 1.1056 12.1294 0.0000 -11 3 0 19.7409 0.6398 -19.1721 0.0000 -10 3 0 10.2881 0.5523 -9.3838 0.0000 -9 3 0 8.6822 0.6504 -7.5724 0.0000 -8 3 0 48.4182 0.4179 48.1292 0.0000 -7 3 0 45.9273 0.2189 47.4186 0.0000 -6 3 0 14.4766 0.4471 -15.4576 0.0000 -5 3 0 60.3124 0.5666 -59.8763 0.0000 -4 3 0 3.2898 2.0501 -1.1531 0.0000 -3 3 0 21.0362 0.4930 26.8353 0.0000 -2 3 0 73.0173 0.3122 71.5612 0.0000 -1 3 0 12.9203 0.6555 -8.3558 0.0000 0 3 0 278.1944 4.1946 -251.4790 0.0000 1 3 0 90.1797 1.3640 -101.4155 0.0000 2 3 0 92.3515 0.3641 87.6564 0.0000 3 3 0 170.0953 2.4915 171.4604 0.0000 4 3 0 57.9089 1.1023 -57.9014 0.0000 5 3 0 38.6020 0.4748 -38.0651 0.0000 6 3 0 70.1307 0.1685 -71.3365 0.0000 7 3 0 58.7190 0.6105 -56.9005 0.0000 8 3 0 64.5352 0.1627 63.3571 0.0000 9 3 0 51.7190 0.1668 53.3758 0.0000 10 3 0 47.1725 0.3576 -46.3020 0.0000 11 3 0 18.7428 0.3270 -17.7096 0.0000 12 3 0 7.4106 0.7569 -7.3307 0.0000 13 3 0 23.7613 0.7075 24.1314 0.0000 14 3 0 24.0022 0.9468 23.3306 0.0000 15 3 0 4.0564 1.4187 1.7096 0.0000 16 3 0 15.6894 1.3650 -15.1505 0.0000 17 3 0 3.6000 1.9170 -3.1881 0.0000 -15 4 0 9.6686 1.1422 -9.6157 0.0000 -14 4 0 18.0253 0.5611 19.2323 0.0000 -13 4 0 4.0403 1.4155 4.1853 0.0000 -12 4 0 13.4890 1.2436 -14.6068 0.0000 -11 4 0 9.8633 0.7648 -9.0109 0.0000 -10 4 0 13.5172 0.7672 13.4886 0.0000 -9 4 0 28.8026 0.3046 28.5860 0.0000 -8 4 0 31.3606 0.2067 30.8219 0.0000 -7 4 0 21.0791 0.2820 -22.2105 0.0000 -6 4 0 70.1890 0.8108 -69.6547 0.0000 -5 4 0 11.1327 0.5482 -11.5985 0.0000 -4 4 0 67.2752 1.0865 70.2669 0.0000 -3 4 0 30.6394 0.2520 30.4576 0.0000 -2 4 0 5.3384 1.1570 -5.5989 0.0000 -1 4 0 105.4731 0.2145 -104.0043 0.0000 0 4 0 121.4928 1.5475 -125.6433 0.0000 1 4 0 81.0249 0.6721 -82.8801 0.0000 2 4 0 13.4608 0.5589 15.0442 0.0000 3 4 0 53.7136 0.1777 -54.9566 0.0000 4 4 0 108.5131 2.4523 -107.6233 0.0000 5 4 0 54.2598 0.1662 -56.9699 0.0000 6 4 0 36.4723 0.4911 -36.3158 0.0000 7 4 0 19.7485 0.4887 16.9165 0.0000 8 4 0 74.1395 0.8801 75.1696 0.0000 9 4 0 16.8372 0.7332 -16.1089 0.0000 10 4 0 44.0591 0.6096 -43.8540 0.0000 11 4 0 36.8965 0.4710 34.3029 0.0000 12 4 0 38.1616 0.1964 37.4334 0.0000 13 4 0 29.5977 0.3377 30.2071 0.0000 14 4 0 4.5953 1.2041 3.5816 0.0000 15 4 0 11.8040 0.6545 -11.8100 0.0000 16 4 0 9.1594 0.8490 -8.5349 0.0000 17 4 0 12.8364 0.8523 13.1636 0.0000 18 4 0 15.7126 0.7442 16.4070 0.0000 -14 5 0 18.3819 0.5700 19.6688 0.0000 -13 5 0 12.9767 4.8491 -14.8724 0.0000 -12 5 0 17.2286 1.9959 -18.2371 0.0000 -11 5 0 4.7392 1.2470 4.9052 0.0000 -10 5 0 23.7405 0.2650 24.1413 0.0000 -9 5 0 39.1263 0.3002 38.6315 0.0000 -8 5 0 29.0909 0.2296 28.1364 0.0000 -7 5 0 16.2699 0.3888 -15.4855 0.0000 -6 5 0 9.9940 0.5521 -10.2499 0.0000 -5 5 0 29.5237 0.2159 29.8719 0.0000 -4 5 0 44.0232 0.5149 44.3045 0.0000 -3 5 0 31.7494 0.7580 -30.2854 0.0000 -2 5 0 55.4161 0.5001 -58.9383 0.0000 -1 5 0 121.8133 0.7829 -121.2764 0.0000 0 5 0 68.6962 1.0856 -67.9916 0.0000 1 5 0 103.5375 4.3630 101.5937 0.0000 2 5 0 48.6705 0.7258 52.8496 0.0000 3 5 0 38.8438 0.6312 -37.9349 0.0000 4 5 0 64.6568 0.4226 -66.4139 0.0000 5 5 0 22.2167 0.3157 20.8198 0.0000 6 5 0 7.9012 0.8374 -4.9034 0.0000 7 5 0 20.8913 0.2921 24.7897 0.0000 8 5 0 14.0344 0.5210 12.9133 0.0000 9 5 0 55.9498 0.7072 -57.4019 0.0000 10 5 0 18.8962 0.3216 -17.8380 0.0000 11 5 0 55.7986 0.1608 52.5127 0.0000 12 5 0 43.0663 0.4903 42.3659 0.0000 13 5 0 10.0398 0.5228 9.9797 0.0000 14 5 0 5.4201 0.9771 -4.9704 0.0000 15 5 0 16.4130 0.3731 -15.6622 0.0000 16 5 0 2.6032 1.9978 -0.7383 0.0000 17 5 0 14.3211 0.6318 15.0677 0.0000 18 5 0 1.7050 2.2337 -1.1852 0.0000 -13 6 0 23.9243 9.2947 -27.0191 0.0000 -12 6 0 0.4612 1.9345 -0.1459 0.0000 -11 6 0 21.8034 2.5067 22.7454 0.0000 -10 6 0 20.6409 0.2748 19.9149 0.0000 -9 6 0 15.9015 0.3597 16.7564 0.0000 -8 6 0 2.7120 1.8044 2.6190 0.0000 -7 6 0 3.4076 1.6029 -3.0610 0.0000 -6 6 0 10.1212 0.5415 10.5564 0.0000 -5 6 0 27.2898 0.7087 26.5384 0.0000 -4 6 0 8.8739 0.5897 8.0798 0.0000 -3 6 0 50.9557 0.8700 -52.5523 0.0000 -2 6 0 37.8450 0.5505 -40.7841 0.0000 -1 6 0 71.4971 1.1032 -68.2874 0.0000 0 6 0 39.5882 0.1860 36.5229 0.0000 1 6 0 70.8604 1.1346 75.5201 0.0000 2 6 0 72.5257 0.9366 -71.1280 0.0000 3 6 0 109.5402 2.0125 -115.6380 0.0000 4 6 0 41.5420 0.7512 -43.1439 0.0000 5 6 0 24.3046 0.5278 23.9000 0.0000 6 6 0 7.0783 0.8779 6.8782 0.0000 7 6 0 31.4911 0.5258 32.1667 0.0000 8 6 0 30.1124 0.6046 -28.1951 0.0000 9 6 0 39.5163 0.2436 -40.2512 0.0000 10 6 0 22.2462 0.8094 21.7450 0.0000 11 6 0 51.8491 0.1524 49.4937 0.0000 12 6 0 9.7293 0.7194 7.9871 0.0000 13 6 0 17.2780 0.3343 -16.8277 0.0000 14 6 0 2.4551 1.9386 1.9030 0.0000 15 6 0 8.4711 0.6252 -7.7819 0.0000 16 6 0 13.1113 0.8028 13.2256 0.0000 17 6 0 8.3736 0.6865 7.5276 0.0000 18 6 0 13.8715 0.9869 -14.4454 0.0000 -13 7 0 12.5758 5.6570 -14.1594 0.0000 -12 7 0 13.6620 3.0915 15.5415 0.0000 -11 7 0 22.6286 3.2764 24.2824 0.0000 -10 7 0 8.7795 0.7913 -8.9605 0.0000 -9 7 0 7.3065 0.6672 -6.9090 0.0000 -8 7 0 20.6902 0.3260 -20.9865 0.0000 -7 7 0 11.8788 0.4632 11.6700 0.0000 -6 7 0 28.3735 0.2180 27.9968 0.0000 -5 7 0 36.9169 1.0346 38.9455 0.0000 -4 7 0 41.2470 0.9332 -43.0459 0.0000 -3 7 0 38.9267 0.1767 -39.2804 0.0000 -2 7 0 22.8661 0.3598 -22.9917 0.0000 -1 7 0 49.5413 1.0837 48.4467 0.0000 0 7 0 61.0874 1.0138 61.5572 0.0000 1 7 0 28.6768 0.6732 28.0342 0.0000 2 7 0 147.8645 0.1149 -147.8839 0.0000 3 7 0 29.5252 0.3341 -35.4239 0.0000 4 7 0 56.8409 0.7103 56.8798 0.0000 5 7 0 90.6516 1.5343 92.7834 0.0000 6 7 0 47.6898 0.6968 47.2904 0.0000 7 7 0 15.2922 1.5194 -13.3319 0.0000 8 7 0 24.4184 0.2325 -24.9881 0.0000 9 7 0 10.2210 0.5468 -2.9931 0.0000 10 7 0 50.6014 0.2111 49.4220 0.0000 11 7 0 11.1166 0.8698 8.2260 0.0000 12 7 0 28.9479 0.2166 -27.4691 0.0000 13 7 0 19.2353 0.2894 -18.8588 0.0000 14 7 0 8.8668 0.6117 8.0889 0.0000 15 7 0 1.9346 1.8559 0.9763 0.0000 16 7 0 14.0464 0.5500 13.6489 0.0000 17 7 0 8.5863 0.8936 -8.6951 0.0000 18 7 0 19.1582 0.9759 -19.4256 0.0000 -12 8 0 15.8113 6.7154 16.6118 0.0000 -11 8 0 7.4801 1.1436 6.8621 0.0000 -10 8 0 14.9685 1.1710 -15.9181 0.0000 -9 8 0 10.2181 0.4735 -9.0267 0.0000 -8 8 0 2.8203 1.7082 -3.7687 0.0000 -7 8 0 8.2226 0.5993 7.9473 0.0000 -6 8 0 40.5563 0.8506 41.3952 0.0000 -5 8 0 11.9095 0.4633 11.3213 0.0000 -4 8 0 49.1270 0.8367 -50.0553 0.0000 -3 8 0 18.8422 0.3428 -19.6989 0.0000 -2 8 0 14.2040 0.7649 13.3226 0.0000 -1 8 0 66.8374 1.0118 65.4246 0.0000 0 8 0 26.3437 0.5036 25.4492 0.0000 1 8 0 65.5454 1.1932 -61.9962 0.0000 2 8 0 51.4851 0.8270 -54.8587 0.0000 3 8 0 60.1895 0.1264 60.1823 0.0000 4 8 0 101.5356 1.3205 101.3524 0.0000 5 8 0 14.4669 0.3649 -11.8507 0.0000 6 8 0 2.4300 1.8497 -2.2070 0.0000 7 8 0 6.8695 1.1886 -5.5921 0.0000 8 8 0 12.6816 0.4308 12.2320 0.0000 9 8 0 16.8760 0.4395 14.6729 0.0000 10 8 0 31.4836 0.8735 30.6698 0.0000 11 8 0 22.5901 0.3606 -21.1956 0.0000 12 8 0 35.2671 0.1785 -34.1113 0.0000 13 8 0 14.2289 0.3462 -14.1729 0.0000 14 8 0 3.4610 1.2578 1.3991 0.0000 15 8 0 0.0346 2.0754 0.0265 0.0000 16 8 0 1.6006 1.9246 -0.2250 0.0000 17 8 0 19.0397 1.0883 -19.0993 0.0000 18 8 0 11.0090 0.7323 -10.7345 0.0000 -11 9 0 11.5672 1.9970 -13.6428 0.0000 -10 9 0 17.2725 2.4666 -17.8211 0.0000 -9 9 0 4.4906 1.0408 -2.6986 0.0000 -8 9 0 6.7571 0.8631 6.2805 0.0000 -7 9 0 2.1976 1.8494 1.2102 0.0000 -6 9 0 10.1606 0.4906 10.2126 0.0000 -5 9 0 42.0574 1.1064 -41.1624 0.0000 -4 9 0 33.6647 0.6993 -36.4675 0.0000 -3 9 0 21.8227 0.5279 22.3515 0.0000 -2 9 0 33.1778 0.7839 33.8549 0.0000 -1 9 0 12.3086 0.3768 11.3253 0.0000 0 9 0 29.9694 2.1392 -30.7471 0.0000 1 9 0 45.0125 1.3457 -47.9792 0.0000 2 9 0 23.2886 0.2270 23.0285 0.0000 3 9 0 85.2484 0.3463 85.9612 0.0000 4 9 0 51.1815 0.6348 55.0642 0.0000 5 9 0 30.3362 0.1893 -31.9377 0.0000 6 9 0 9.1709 1.1535 -10.6731 0.0000 7 9 0 2.7390 1.6394 -1.6185 0.0000 8 9 0 28.5373 0.7378 26.9184 0.0000 9 9 0 44.4500 0.3701 44.8012 0.0000 10 9 0 18.1515 0.3060 15.5918 0.0000 11 9 0 45.0624 1.1591 -44.1105 0.0000 12 9 0 24.2095 0.3172 -23.7237 0.0000 13 9 0 5.8330 0.7550 4.4869 0.0000 14 9 0 6.7189 0.7600 5.2977 0.0000 15 9 0 5.4157 0.8661 -5.1144 0.0000 16 9 0 15.3620 1.1410 -15.5208 0.0000 17 9 0 20.4802 0.4546 -20.0320 0.0000 18 9 0 2.8511 1.9342 1.8662 0.0000 -10 10 0 11.2523 1.2741 -12.1061 0.0000 -9 10 0 9.0248 0.9278 8.4770 0.0000 -8 10 0 1.7158 2.1788 0.7455 0.0000 -7 10 0 2.9593 1.4757 2.1120 0.0000 -6 10 0 20.6931 0.2570 -19.0762 0.0000 -5 10 0 30.3208 0.9966 -31.3272 0.0000 -4 10 0 14.7815 0.8367 12.6220 0.0000 -3 10 0 44.4403 1.2926 45.0353 0.0000 -2 10 0 15.2760 0.7944 13.9302 0.0000 -1 10 0 19.0810 0.4092 -19.0800 0.0000 0 10 0 17.8851 0.4075 -18.3896 0.0000 1 10 0 8.7222 0.5745 8.2573 0.0000 2 10 0 57.7623 1.2862 56.2385 0.0000 3 10 0 64.4589 1.4792 67.1955 0.0000 4 10 0 14.9982 0.6171 11.3948 0.0000 5 10 0 34.6753 0.7031 -35.0522 0.0000 6 10 0 15.3096 0.3126 13.1840 0.0000 7 10 0 6.5530 0.6851 6.1854 0.0000 8 10 0 22.2987 0.5062 23.3243 0.0000 9 10 0 15.0529 0.3288 13.7011 0.0000 10 10 0 40.4686 0.2827 -40.3089 0.0000 11 10 0 30.9566 0.3204 -30.4092 0.0000 12 10 0 3.9477 3.0453 0.3870 0.0000 13 10 0 22.4303 0.2984 21.3802 0.0000 14 10 0 7.1690 1.6126 -6.1403 0.0000 15 10 0 6.7676 0.6985 -6.9077 0.0000 16 10 0 16.7988 0.6051 -16.0824 0.0000 17 10 0 4.5519 1.0659 -3.9808 0.0000 18 10 0 7.7754 0.6814 8.8970 0.0000 -9 11 0 8.3066 0.6307 7.8993 0.0000 -8 11 0 5.7750 0.8345 -5.4301 0.0000 -7 11 0 10.6797 0.7962 -9.4955 0.0000 -6 11 0 16.3554 1.2652 -16.2262 0.0000 -5 11 0 6.3925 1.4963 -5.8537 0.0000 -4 11 0 30.4246 1.0698 29.4480 0.0000 -3 11 0 20.2068 0.8190 21.1428 0.0000 -2 11 0 25.2973 0.2126 -24.7232 0.0000 -1 11 0 40.3168 0.9973 -42.6890 0.0000 0 11 0 15.0226 0.3124 -14.1900 0.0000 1 11 0 16.1717 0.7665 14.7207 0.0000 2 11 0 32.4676 0.9242 33.6651 0.0000 3 11 0 11.8433 0.4025 11.7891 0.0000 4 11 0 33.1380 0.1810 -30.2983 0.0000 5 11 0 11.8400 0.3555 -12.2481 0.0000 6 11 0 26.8279 0.5700 28.0548 0.0000 7 11 0 11.9444 0.5795 11.1559 0.0000 8 11 0 4.7189 0.9516 -3.0982 0.0000 9 11 0 17.8828 0.3582 -17.7259 0.0000 10 11 0 48.5919 0.6070 -48.9978 0.0000 11 11 0 3.3588 3.0181 1.7886 0.0000 12 11 0 20.2328 0.3807 20.4880 0.0000 13 11 0 14.2731 0.4868 12.6554 0.0000 14 11 0 15.8725 0.8674 -15.1016 0.0000 15 11 0 6.3363 0.6849 -5.2930 0.0000 16 11 0 2.1351 2.5580 -2.7210 0.0000 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