# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' l4 in I4(1)/amd' _shelx_refln_list_code 3 _shelx_F_calc_maximum 657.19 _exptl_crystal_F_000 1331.45 _reflns_d_resolution_high 0.6519 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z+1/2' 'x, -y, -z' 'y+1/4, x+3/4, -z+1/4' '-y+1/4, -x+1/4, -z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1' 'x+1/2, -y+1/2, -z+1/2' 'y+3/4, x+5/4, -z+3/4' '-y+3/4, -x+3/4, -z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z-1/2' '-x, y, z' '-y-1/4, -x-3/4, z-1/4' 'y-1/4, x-1/4, z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' '-y+1/4, -x-1/4, z+1/4' 'y+1/4, x+1/4, z-1/4' _cell_length_a 6.8709 _cell_length_b 6.8709 _cell_length_c 29.0432 _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 0 664.2199 7.8256 -657.0595 0.0000 2 2 0 252.7795 3.9976 -265.8777 0.0000 0 4 0 556.9823 8.1318 549.2799 0.0000 2 4 0 308.4968 3.2713 308.3901 0.0000 4 4 0 284.3311 4.3271 290.1724 0.0000 0 6 0 362.8903 5.4196 -362.2440 0.0000 2 6 0 228.1963 2.5410 -233.2768 0.0000 4 6 0 213.8421 2.4385 -214.6275 0.0000 6 6 0 166.4790 4.2326 -162.7967 0.0000 0 8 0 182.4254 3.0904 184.9756 0.0000 2 8 0 114.7606 1.6842 116.3634 0.0000 4 8 0 110.9543 2.4495 110.5266 0.0000 6 8 0 87.2486 2.5754 86.3420 0.0000 0 10 0 200.6472 4.8639 -206.4882 0.0000 2 10 0 162.9055 2.4840 -161.2555 0.0000 0 1 1 11.5445 1.4479 11.6276 0.0000 1 2 1 42.6099 0.6076 36.5534 0.0000 0 3 1 37.2381 0.9346 -36.1653 0.0000 2 3 1 6.5470 2.3229 -6.0765 0.0000 1 4 1 5.2853 3.1259 0.2741 0.0000 3 4 1 25.4208 1.0263 27.2885 0.0000 0 5 1 78.2457 1.3463 77.8006 0.0000 2 5 1 58.8248 0.9516 58.9458 0.0000 4 5 1 63.1582 1.0887 63.2846 0.0000 1 6 1 23.7900 1.4313 -23.6600 0.0000 3 6 1 40.2856 1.0437 -40.7321 0.0000 5 6 1 65.7452 1.0529 -64.2078 0.0000 0 7 1 61.9506 1.3900 -61.9328 0.0000 2 7 1 52.9726 1.0220 -52.7887 0.0000 4 7 1 57.8072 1.0916 -56.7841 0.0000 6 7 1 56.3753 2.0518 -58.0891 0.0000 1 8 1 0.0000 4.4539 3.5865 0.0000 3 8 1 21.9929 1.8899 19.3931 0.0000 5 8 1 41.6762 2.0426 41.3699 0.0000 0 9 1 42.6726 1.7696 40.3110 0.0000 2 9 1 34.9789 1.5034 35.8082 0.0000 4 9 1 40.4949 2.1686 39.7836 0.0000 1 10 1 11.8480 4.1141 -6.1941 0.0000 3 10 1 28.1139 5.6361 -18.2243 0.0000 1 1 2 17.3663 0.9627 14.9099 0.0000 0 2 2 21.1480 1.1165 -15.2619 0.0000 1 3 2 21.2464 0.9483 21.8536 0.0000 3 3 2 44.5125 1.1155 45.4362 0.0000 0 4 2 54.8851 1.0213 55.5092 0.0000 2 4 2 37.9718 0.8815 36.9152 0.0000 1 5 2 29.3690 1.2002 -28.5369 0.0000 3 5 2 46.4879 0.8779 -46.2848 0.0000 5 5 2 51.0205 1.4608 -49.2019 0.0000 0 6 2 67.8299 1.3080 -68.4543 0.0000 2 6 2 51.8959 0.9556 -52.0112 0.0000 4 6 2 21.9471 1.5438 -21.3482 0.0000 1 7 2 39.6103 1.1411 38.6535 0.0000 3 7 2 49.8707 1.1358 49.8312 0.0000 5 7 2 53.4173 1.3644 51.4730 0.0000 7 7 2 51.4903 2.8194 51.3621 0.0000 0 8 2 50.9377 1.5076 49.9682 0.0000 2 8 2 37.5555 1.3146 37.9810 0.0000 4 8 2 19.7966 2.3474 16.8867 0.0000 6 8 2 4.2801 6.9152 1.4053 0.0000 1 9 2 21.1027 1.9809 -19.9439 0.0000 3 9 2 29.9707 2.2153 -29.4099 0.0000 5 9 2 31.1787 5.2815 -33.6235 0.0000 0 10 2 29.5293 2.7916 -26.9898 0.0000 2 10 2 14.5091 3.8593 -17.8177 0.0000 0 1 3 219.8912 2.5091 208.7075 0.0000 1 2 3 138.3506 1.0215 141.6292 0.0000 0 3 3 274.8479 2.6889 -268.0481 0.0000 2 3 3 208.5355 1.2995 -205.9702 0.0000 1 4 3 176.6045 1.2477 -180.5866 0.0000 3 4 3 204.7983 1.4293 -204.2175 0.0000 0 5 3 37.0199 1.1180 34.3312 0.0000 2 5 3 22.0431 1.2385 20.7266 0.0000 4 5 3 65.4637 0.9584 64.1125 0.0000 1 6 3 162.1176 1.3674 164.3527 0.0000 3 6 3 170.8282 1.3496 171.9012 0.0000 5 6 3 82.3842 1.2648 78.6791 0.0000 0 7 3 88.2979 1.5809 -89.1422 0.0000 2 7 3 74.9569 1.0091 -76.1768 0.0000 4 7 3 95.4459 1.4317 -93.4424 0.0000 6 7 3 94.3630 1.5516 -92.2532 0.0000 1 8 3 109.6200 1.2309 -110.0520 0.0000 3 8 3 113.6337 1.2923 -113.0456 0.0000 5 8 3 54.3655 1.6274 -55.0448 0.0000 0 9 3 42.7994 2.0292 46.5246 0.0000 2 9 3 39.0872 1.4513 40.4250 0.0000 4 9 3 56.8286 1.6725 57.3620 0.0000 1 10 3 92.3673 1.4246 91.8693 0.0000 3 10 3 86.1616 2.5311 89.5828 0.0000 0 0 4 131.9948 2.0769 -115.3061 0.0000 0 2 4 80.0037 0.8173 75.1250 0.0000 2 2 4 50.6509 0.8314 49.9361 0.0000 1 3 4 54.3710 0.7281 -49.5091 0.0000 0 4 4 111.9023 1.2615 -111.3951 0.0000 2 4 4 91.4693 0.8115 -91.0275 0.0000 4 4 4 109.5514 1.7348 -109.9139 0.0000 1 5 4 66.2665 0.8878 65.3346 0.0000 3 5 4 28.7820 1.1923 26.2155 0.0000 0 6 4 105.6946 1.4838 106.2018 0.0000 2 6 4 95.4048 1.0263 93.7711 0.0000 4 6 4 107.1999 1.4299 104.8494 0.0000 6 6 4 101.5549 1.9445 99.8231 0.0000 1 7 4 56.5042 0.9874 -57.4290 0.0000 3 7 4 29.4999 1.4460 -29.8941 0.0000 5 7 4 9.0232 4.3117 -10.0152 0.0000 0 8 4 73.2879 1.4785 -73.0256 0.0000 2 8 4 67.9103 1.0694 -66.0162 0.0000 4 8 4 76.6235 1.6471 -75.3816 0.0000 6 8 4 77.5629 1.8884 -74.1278 0.0000 1 9 4 42.2796 1.3651 44.5845 0.0000 3 9 4 20.4327 2.5106 23.6745 0.0000 0 10 4 64.2916 2.0301 64.7674 0.0000 2 10 4 58.5474 2.1463 59.9901 0.0000 0 1 5 44.0739 0.6288 52.3790 0.0000 1 2 5 13.7161 0.9629 -18.0923 0.0000 0 3 5 79.2694 0.8490 -83.6807 0.0000 2 3 5 56.7860 0.6270 -59.3442 0.0000 1 4 5 79.5639 0.7596 83.8221 0.0000 3 4 5 97.7132 0.9074 98.0654 0.0000 0 5 5 31.1485 1.1941 31.5087 0.0000 2 5 5 24.6781 1.1622 26.9506 0.0000 4 5 5 65.0024 1.0194 63.9688 0.0000 1 6 5 93.7982 1.0030 -96.4172 0.0000 3 6 5 102.1849 1.1807 -101.4771 0.0000 5 6 5 78.6513 1.2585 -76.2611 0.0000 0 7 5 42.3450 1.6679 -42.9003 0.0000 2 7 5 41.2045 1.0208 -42.0538 0.0000 4 7 5 69.7627 1.2824 -65.2701 0.0000 6 7 5 75.0188 1.3838 -72.5522 0.0000 1 8 5 64.7966 1.1325 63.1178 0.0000 3 8 5 68.9381 1.2982 68.1553 0.0000 5 8 5 58.8304 1.4471 55.5720 0.0000 0 9 5 24.8419 2.9700 22.6345 0.0000 2 9 5 22.8694 2.1313 24.8920 0.0000 4 9 5 47.1474 1.8141 44.0734 0.0000 1 10 5 43.8805 1.9733 -42.0613 0.0000 1 1 6 109.8915 1.3007 108.0085 0.0000 0 2 6 40.4005 0.6891 -31.1470 0.0000 1 3 6 19.6913 0.8047 12.4547 0.0000 3 3 6 88.6457 1.0354 83.2615 0.0000 0 4 6 5.3317 3.7547 -4.8189 0.0000 2 4 6 19.6189 1.0555 -19.4887 0.0000 1 5 6 0.0000 3.4843 3.9433 0.0000 3 5 6 54.8398 0.9115 -52.7685 0.0000 5 5 6 46.9198 1.8262 -45.0345 0.0000 0 6 6 4.1266 4.6653 3.0797 0.0000 2 6 6 13.2733 1.8447 11.3767 0.0000 4 6 6 0.0000 4.6108 0.0894 0.0000 1 7 6 46.6145 1.0178 46.9562 0.0000 3 7 6 81.5036 1.2372 79.8321 0.0000 5 7 6 71.0949 1.3202 70.9360 0.0000 7 7 6 83.1460 2.5444 83.2060 0.0000 0 8 6 8.9987 5.7055 2.4528 0.0000 2 8 6 7.2232 4.5598 -2.3582 0.0000 4 8 6 0.0000 5.3314 4.0984 0.0000 6 8 6 0.0000 6.1566 3.7264 0.0000 1 9 6 22.1859 2.1621 -21.8149 0.0000 3 9 6 44.2622 1.5585 -46.6369 0.0000 5 9 6 43.4006 8.6372 -46.0948 0.0000 0 10 6 9.6392 6.8808 7.5525 0.0000 2 10 6 7.4666 6.6902 9.4803 0.0000 0 1 7 356.3867 2.5938 -354.1500 0.0000 1 2 7 171.6072 0.9713 -169.0860 0.0000 0 3 7 361.9489 2.8527 362.1635 0.0000 2 3 7 222.4217 1.3453 222.8861 0.0000 1 4 7 164.1774 1.0323 163.9448 0.0000 3 4 7 181.9350 1.2388 184.1863 0.0000 0 5 7 155.8521 2.5803 -161.3870 0.0000 2 5 7 91.7212 1.3405 -93.3844 0.0000 4 5 7 84.6430 1.2928 -82.9012 0.0000 1 6 7 107.7493 1.4368 -110.5564 0.0000 3 6 7 122.6484 1.3872 -122.1146 0.0000 5 6 7 57.4796 1.2865 -56.5786 0.0000 0 7 7 163.0324 2.8576 165.7279 0.0000 2 7 7 122.9098 1.2656 123.0765 0.0000 4 7 7 101.3039 1.4796 100.4082 0.0000 6 7 7 69.4294 1.3804 69.0457 0.0000 1 8 7 64.0048 1.1764 64.5503 0.0000 3 8 7 72.1295 1.6186 72.9464 0.0000 5 8 7 33.0739 1.8107 33.0572 0.0000 0 9 7 112.1646 1.7396 -111.8965 0.0000 2 9 7 87.7446 1.5062 -87.0723 0.0000 4 9 7 70.5653 1.4644 -69.1248 0.0000 1 10 7 85.7006 1.3213 -84.2976 0.0000 0 0 8 127.8254 5.3180 -117.2584 0.0000 0 2 8 22.8631 0.9279 20.5569 0.0000 2 2 8 52.2026 0.7731 -46.5903 0.0000 1 3 8 15.1776 0.9387 -15.1462 0.0000 0 4 8 25.9103 1.0652 -24.5204 0.0000 2 4 8 25.8570 0.8350 24.0392 0.0000 4 4 8 23.5275 1.5640 20.8252 0.0000 1 5 8 56.4607 0.6826 55.2703 0.0000 3 5 8 37.3894 0.9534 35.9190 0.0000 0 6 8 0.0000 4.6799 -1.1491 0.0000 2 6 8 29.3835 1.0985 -30.7001 0.0000 4 6 8 29.5998 1.6691 -31.0500 0.0000 6 6 8 36.3807 2.3004 -37.6655 0.0000 1 7 8 40.2770 1.0891 -39.1090 0.0000 3 7 8 25.7897 1.5378 -25.8185 0.0000 5 7 8 0.0000 5.1782 -0.8025 0.0000 0 8 8 10.7335 4.0995 11.6619 0.0000 2 8 8 30.8553 1.4775 30.6680 0.0000 4 8 8 30.2614 1.8660 33.1324 0.0000 6 8 8 35.5692 2.0780 37.9761 0.0000 1 9 8 25.8270 1.8156 27.5044 0.0000 3 9 8 18.5943 3.8509 17.0026 0.0000 5 9 8 4.3101 9.7035 -1.8459 0.0000 0 10 8 20.1949 3.8113 15.3501 0.0000 2 10 8 6.7183 8.0943 1.4527 0.0000 0 1 9 61.3114 0.7704 58.3848 0.0000 1 2 9 14.8061 0.8539 13.0267 0.0000 0 3 9 31.6474 0.8211 -32.2573 0.0000 2 3 9 17.8393 0.8783 14.9336 0.0000 1 4 9 41.9643 0.6184 42.2552 0.0000 3 4 9 23.9834 1.0094 25.0903 0.0000 0 5 9 33.0279 1.1859 -33.5124 0.0000 2 5 9 54.4585 0.6999 -53.5430 0.0000 4 5 9 15.4293 2.3572 -17.6818 0.0000 1 6 9 53.4629 0.8581 -53.2115 0.0000 3 6 9 37.8000 1.6046 -35.9711 0.0000 5 6 9 4.0383 5.3192 -0.6726 0.0000 0 7 9 32.2831 1.7209 33.0765 0.0000 2 7 9 41.7367 1.2043 42.4247 0.0000 4 7 9 18.7911 2.6220 18.6687 0.0000 6 7 9 8.1571 5.2934 4.6868 0.0000 1 8 9 21.1693 2.0245 20.6337 0.0000 3 8 9 5.0016 5.2528 10.0136 0.0000 5 8 9 13.6185 3.5069 -11.7491 0.0000 0 9 9 13.2722 5.8717 -19.1981 0.0000 2 9 9 23.3219 2.4268 -23.4106 0.0000 4 9 9 6.6800 6.6416 -7.7840 0.0000 1 10 9 26.3514 5.2604 -26.3308 0.0000 1 1 10 299.8840 2.3606 298.8958 0.0000 0 2 10 185.9212 2.2844 182.3847 0.0000 1 3 10 356.1094 1.8444 -367.0547 0.0000 3 3 10 377.9001 2.9637 -383.8481 0.0000 0 4 10 102.7486 0.9541 -101.7563 0.0000 2 4 10 7.0045 2.2398 6.7826 0.0000 1 5 10 164.7438 1.0967 169.3080 0.0000 3 5 10 197.8705 1.5923 201.8225 0.0000 5 5 10 110.0375 1.8969 109.2828 0.0000 0 6 10 76.6995 1.1993 76.9206 0.0000 2 6 10 13.7270 1.9467 13.0303 0.0000 4 6 10 9.2589 3.6764 10.1556 0.0000 1 7 10 192.5257 1.5825 -197.5744 0.0000 3 7 10 201.3681 1.7776 -205.4542 0.0000 5 7 10 134.1688 1.5445 -131.9746 0.0000 7 7 10 132.4189 2.2206 -132.5174 0.0000 0 8 10 92.3126 1.5767 -91.7447 0.0000 2 8 10 51.2434 1.3369 -50.3238 0.0000 4 8 10 37.9365 1.6719 -37.3346 0.0000 6 8 10 21.8119 3.0931 -20.4614 0.0000 1 9 10 131.3632 1.4182 132.3181 0.0000 3 9 10 139.9935 1.9844 137.2488 0.0000 0 10 10 23.6853 4.2768 21.5057 0.0000 0 1 11 56.4406 0.7120 57.9529 0.0000 1 2 11 140.2113 1.1216 139.4209 0.0000 0 3 11 74.5632 0.9391 -79.5472 0.0000 2 3 11 131.9916 1.0430 -135.5469 0.0000 1 4 11 75.6397 0.6116 -74.3756 0.0000 3 4 11 86.0397 0.8441 -86.7937 0.0000 0 5 11 115.9883 1.4815 119.2628 0.0000 2 5 11 142.9071 1.1359 148.2260 0.0000 4 5 11 113.3222 1.4098 110.4443 0.0000 1 6 11 46.1119 0.8624 44.8631 0.0000 3 6 11 60.2500 0.9207 59.5295 0.0000 5 6 11 82.7118 1.5324 82.4282 0.0000 0 7 11 88.4010 1.4945 -87.9923 0.0000 2 7 11 104.5714 1.1986 -105.7220 0.0000 4 7 11 87.0150 1.3214 -85.5160 0.0000 6 7 11 69.7432 1.2847 -68.9301 0.0000 1 8 11 53.1166 1.2219 -52.9316 0.0000 3 8 11 65.5708 1.2352 -63.1104 0.0000 5 8 11 78.2591 1.4446 -77.6952 0.0000 0 9 11 72.6541 1.9167 72.6360 0.0000 2 9 11 81.0604 1.2647 82.4104 0.0000 4 9 11 68.8160 2.0968 68.5724 0.0000 1 10 11 24.0446 5.8451 19.6235 0.0000 0 0 12 31.5323 1.5647 29.1924 0.0000 0 2 12 26.7577 0.8620 -24.5348 0.0000 2 2 12 25.1447 1.0489 -26.1262 0.0000 1 3 12 13.4867 1.0547 -11.7661 0.0000 0 4 12 59.3489 0.8127 58.2363 0.0000 2 4 12 60.2312 0.8901 61.3607 0.0000 4 4 12 84.8707 1.1225 84.7940 0.0000 1 5 12 29.3972 0.8177 -28.6272 0.0000 3 5 12 27.2911 1.0144 -26.8377 0.0000 0 6 12 66.4460 1.1791 -66.1107 0.0000 2 6 12 70.0612 0.9711 -70.7465 0.0000 4 6 12 88.1547 1.1485 -87.9281 0.0000 6 6 12 89.2574 2.1402 -89.9293 0.0000 1 7 12 12.3409 2.5863 13.2357 0.0000 3 7 12 14.1934 2.4377 12.1448 0.0000 5 7 12 0.0000 5.4326 -2.9171 0.0000 0 8 12 43.4200 1.9718 45.3475 0.0000 2 8 12 50.2651 1.2520 51.2031 0.0000 4 8 12 65.7804 1.2796 66.7884 0.0000 6 8 12 71.2126 4.3512 71.6107 0.0000 1 9 12 15.4911 3.0381 -13.2546 0.0000 3 9 12 0.0000 6.1124 -10.6316 0.0000 0 1 13 120.7504 1.2528 -114.9637 0.0000 1 2 13 31.0776 0.6217 -29.6428 0.0000 0 3 13 91.7642 0.8905 90.0196 0.0000 2 3 13 10.9221 1.3853 -10.5603 0.0000 1 4 13 61.2206 0.5790 -59.8138 0.0000 3 4 13 62.9915 0.7223 -62.4313 0.0000 0 5 13 111.7413 1.7106 -113.2095 0.0000 2 5 13 48.9512 0.8124 -48.6385 0.0000 4 5 13 89.6238 0.9174 -89.2899 0.0000 1 6 13 67.7914 1.0053 68.8398 0.0000 3 6 13 72.5602 0.9491 73.1185 0.0000 5 6 13 89.6522 1.1933 90.1027 0.0000 0 7 13 80.1067 1.9710 79.5494 0.0000 2 7 13 43.6431 1.2232 42.2816 0.0000 4 7 13 69.5932 1.3404 71.7767 0.0000 6 7 13 75.6151 1.5305 75.8025 0.0000 1 8 13 13.4515 2.8810 -14.7951 0.0000 3 8 13 20.9745 3.1901 -25.3535 0.0000 5 8 13 45.3279 1.4964 -45.0032 0.0000 0 9 13 52.3407 2.0900 -53.3348 0.0000 2 9 13 28.4971 1.8954 -31.3805 0.0000 4 9 13 49.9665 2.8111 -51.7703 0.0000 1 1 14 316.8575 2.3326 -316.9943 0.0000 0 2 14 21.1163 1.0361 17.0965 0.0000 1 3 14 233.9130 1.3451 233.6324 0.0000 3 3 14 173.1402 1.4910 175.5922 0.0000 0 4 14 30.5337 1.0702 -28.9149 0.0000 2 4 14 19.5397 1.0424 -17.9139 0.0000 1 5 14 172.3298 1.1027 -172.0071 0.0000 3 5 14 132.4636 1.0742 -132.4088 0.0000 5 5 14 99.1791 2.7622 -99.9260 0.0000 0 6 14 43.2750 1.4002 43.4576 0.0000 2 6 14 35.2214 1.1243 36.1978 0.0000 4 6 14 18.2290 1.6970 17.5880 0.0000 1 7 14 121.8647 1.2936 122.7495 0.0000 3 7 14 99.2020 1.2061 95.9686 0.0000 5 7 14 72.2647 1.4840 71.5547 0.0000 0 8 14 23.4531 2.8381 -26.1293 0.0000 2 8 14 20.5667 2.0072 -22.4152 0.0000 4 8 14 8.9398 4.9670 -7.6023 0.0000 6 8 14 5.3154 9.2329 5.3360 0.0000 1 9 14 95.7242 1.4002 -96.6372 0.0000 3 9 14 77.1543 1.4470 -76.9795 0.0000 0 1 15 152.9157 1.9671 154.3181 0.0000 1 2 15 73.6759 0.6806 76.7567 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