# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_new _shelx_title ' AGUILARITE in P 21/n' _shelx_refln_list_code 3 _shelx_F_calc_maximum 300.01 _exptl_crystal_F_000 488.06 _reflns_d_resolution_high 0.6201 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 4.2478 _cell_length_b 6.9432 _cell_length_c 8.0042 _cell_angle_alpha 90.000 _cell_angle_beta 100.103 _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 2 0 0 258.1096 13.2536 -255.9623 0.0000 4 0 0 71.9473 3.6911 71.0462 0.0000 6 0 0 30.6338 8.4404 -30.1542 0.0000 1 1 0 17.2418 8.5926 16.9456 0.0000 2 1 0 125.0537 6.4351 123.8633 0.0000 3 1 0 31.3503 9.9232 -30.9710 0.0000 4 1 0 65.9108 3.3924 -65.1245 0.0000 5 1 0 26.7194 12.1932 26.3716 0.0000 0 2 0 37.9398 39.2937 -38.4964 0.0000 1 2 0 125.4460 8.0085 124.6052 0.0000 2 2 0 35.7511 1.8342 -35.6331 0.0000 3 2 0 68.6816 3.5290 -68.2913 0.0000 4 2 0 74.5878 3.8473 74.1052 0.0000 5 2 0 23.6581 5.4912 23.4826 0.0000 1 3 0 18.0207 44.7848 -17.8602 0.0000 2 3 0 70.8050 3.6530 -69.9410 0.0000 3 3 0 38.3975 2.8798 38.2426 0.0000 4 3 0 24.1459 4.4677 24.0278 0.0000 5 3 0 35.3609 5.7470 -35.2325 0.0000 0 4 0 154.9812 11.0425 153.4500 0.0000 1 4 0 56.2790 36.6939 -55.9863 0.0000 2 4 0 83.5039 15.5242 -82.8453 0.0000 3 4 0 33.6174 2.6845 33.5100 0.0000 4 4 0 19.8978 9.1049 19.4733 0.0000 5 4 0 4.8584 10.6846 -4.8141 0.0000 1 5 0 11.0904 138.8157 10.9945 0.0000 2 5 0 24.4977 26.5795 23.8261 0.0000 3 5 0 31.4543 19.4057 -31.2873 0.0000 4 5 0 11.0751 8.0809 11.0802 0.0000 5 5 0 35.5453 7.8754 35.3937 0.0000 0 6 0 92.8282 5.1382 92.8144 0.0000 1 6 0 64.6635 3.3206 64.6354 0.0000 2 6 0 101.5575 13.1878 -101.0172 0.0000 3 6 0 53.8634 5.3261 -53.8551 0.0000 4 6 0 79.0122 28.0283 78.6241 0.0000 5 6 0 27.6355 28.0689 27.5212 0.0000 1 7 0 8.2196 27.9964 8.1895 0.0000 2 7 0 0.3597 61.1587 -0.2758 0.0000 3 7 0 7.9720 12.8957 -7.7763 0.0000 4 7 0 27.3214 8.7553 -26.5973 0.0000 5 7 0 1.3373 10.7990 -1.4913 0.0000 0 8 0 16.8519 42.9504 16.5079 0.0000 1 8 0 57.9479 2.6225 57.1875 0.0000 2 8 0 1.0914 9.8166 -1.1555 0.0000 3 8 0 30.7911 9.5783 -30.2824 0.0000 4 8 0 5.0191 36.7154 -4.9225 0.0000 1 9 0 12.6010 33.7400 -12.4094 0.0000 2 9 0 4.7968 21.9853 4.5101 0.0000 3 9 0 19.4861 15.1651 19.0320 0.0000 4 9 0 10.4344 15.5474 10.3118 0.0000 0 10 0 22.5426 39.9857 22.4540 0.0000 1 10 0 10.9412 21.5326 -10.4764 0.0000 2 10 0 29.0919 36.1610 -28.8023 0.0000 3 10 0 5.2546 15.5945 -5.4793 0.0000 1 11 0 11.5135 14.2941 11.3949 0.0000 -5 0 1 13.0642 11.5774 -12.8890 0.0000 -3 0 1 59.9677 3.5101 58.8604 0.0000 -1 0 1 43.1772 1.9467 -42.4484 0.0000 1 0 1 28.1453 3.6580 26.4635 0.0000 3 0 1 98.9569 4.4653 -97.4679 0.0000 5 0 1 100.6357 4.5589 99.2354 0.0000 -5 1 1 19.1005 7.3160 -19.9518 0.0000 -4 1 1 9.8871 8.3589 -10.3020 0.0000 -3 1 1 15.3872 7.1328 15.9414 0.0000 -2 1 1 2.6872 6.4179 -2.5670 0.0000 -1 1 1 17.6060 6.2140 -16.7628 0.0000 0 1 1 14.7026 1.0668 15.0766 0.0000 1 1 1 123.3068 4.1357 126.3402 0.0000 2 1 1 3.6165 6.5554 -3.7396 0.0000 3 1 1 121.8547 4.0655 -124.6378 0.0000 4 1 1 5.7632 9.1966 -5.7484 0.0000 5 1 1 38.0006 5.2041 38.9756 0.0000 -5 2 1 64.6558 2.3134 -65.8806 0.0000 -4 2 1 41.2395 2.1120 42.0885 0.0000 -3 2 1 88.0336 2.9266 90.1206 0.0000 -2 2 1 53.8661 1.7930 -55.1719 0.0000 -1 2 1 199.2063 6.6280 -204.0063 0.0000 0 2 1 16.0591 1.7251 16.3277 0.0000 1 2 1 220.0690 7.3293 225.6602 0.0000 2 2 1 27.5733 4.6625 28.1514 0.0000 3 2 1 71.1947 3.0668 -72.8087 0.0000 4 2 1 31.5877 4.4726 -32.1803 0.0000 5 2 1 1.8816 9.7543 -1.8707 0.0000 -5 3 1 21.2083 7.0556 22.2046 0.0000 -4 3 1 20.0537 16.8638 -20.4827 0.0000 -3 3 1 0.3695 9.3049 0.2641 0.0000 -2 3 1 94.7074 3.1532 96.9703 0.0000 -1 3 1 33.7089 2.2032 -34.0589 0.0000 0 3 1 161.6317 5.3785 -165.6202 0.0000 1 3 1 38.3820 2.4183 -39.3590 0.0000 2 3 1 124.0704 4.1291 126.9440 0.0000 3 3 1 69.5102 23.2925 70.9787 0.0000 4 3 1 65.7292 3.6177 -67.2361 0.0000 5 3 1 21.7571 5.7496 -22.2515 0.0000 -5 4 1 54.4704 2.1087 -55.7714 0.0000 -4 4 1 77.9228 2.9167 -79.6224 0.0000 -3 4 1 114.0334 3.8058 116.6821 0.0000 -2 4 1 105.4449 3.5113 108.1232 0.0000 -1 4 1 96.7885 3.5934 -99.3069 0.0000 0 4 1 70.1782 8.5057 -72.1499 0.0000 1 4 1 36.0522 7.8012 37.4388 0.0000 2 4 1 13.8430 31.9880 14.5759 0.0000 3 4 1 46.9856 2.0498 -48.1744 0.0000 4 4 1 7.3758 30.2237 7.1413 0.0000 5 4 1 45.7440 2.5891 47.0879 0.0000 -5 5 1 14.0843 9.2924 -14.2796 0.0000 -4 5 1 4.9576 15.6419 -5.2745 0.0000 -3 5 1 31.0918 6.1892 -31.6705 0.0000 -2 5 1 31.2477 37.4945 -31.3962 0.0000 -1 5 1 98.0389 3.2421 98.9616 0.0000 0 5 1 53.1665 1.7547 53.6903 0.0000 1 5 1 62.6618 3.3945 -63.4344 0.0000 2 5 1 29.8857 23.9628 -30.1609 0.0000 3 5 1 10.8022 20.9489 10.6499 0.0000 4 5 1 9.3118 9.2593 9.5190 0.0000 5 5 1 13.8713 8.0213 -13.7585 0.0000 -5 6 1 6.5984 9.7287 6.7064 0.0000 -4 6 1 7.9224 11.2140 7.9127 0.0000 -3 6 1 23.0027 24.0601 -23.1594 0.0000 -2 6 1 2.1123 7.8643 -2.1667 0.0000 -1 6 1 27.5125 13.9357 -27.9991 0.0000 0 6 1 29.9789 2.1397 -30.3428 0.0000 1 6 1 86.8590 2.9218 87.8044 0.0000 2 6 1 40.7307 33.5159 41.1668 0.0000 3 6 1 61.7734 5.5888 -62.6379 0.0000 4 6 1 26.9410 31.3541 -27.0965 0.0000 5 6 1 31.1949 4.7893 31.2970 0.0000 -5 7 1 15.5525 9.6204 16.0331 0.0000 -4 7 1 4.6393 9.6422 -4.4415 0.0000 -3 7 1 19.3834 6.1120 19.4976 0.0000 -2 7 1 25.2465 31.7267 25.7267 0.0000 -1 7 1 67.5772 19.9731 -68.9319 0.0000 0 7 1 31.9127 2.2684 -32.6832 0.0000 1 7 1 47.9206 2.8661 49.1516 0.0000 2 7 1 15.8380 36.9984 16.2166 0.0000 3 7 1 11.4795 47.3872 -11.7396 0.0000 4 7 1 10.1321 29.0397 -10.5327 0.0000 5 7 1 7.5701 9.2362 7.7783 0.0000 -4 8 1 16.3406 9.0134 -16.7903 0.0000 -3 8 1 79.6040 46.8054 81.7322 0.0000 -2 8 1 22.4615 37.6617 23.3355 0.0000 -1 8 1 63.0507 45.9235 -64.8394 0.0000 0 8 1 15.8017 11.0047 -16.5378 0.0000 1 8 1 20.9785 10.5911 21.7653 0.0000 2 8 1 19.1177 16.7334 20.0005 0.0000 3 8 1 12.4785 20.7314 -12.8578 0.0000 4 8 1 25.1624 28.8740 -26.1883 0.0000 -4 9 1 9.1345 10.2956 -9.5228 0.0000 -3 9 1 19.0159 15.7743 -19.7533 0.0000 -2 9 1 14.9701 22.4805 15.4746 0.0000 -1 9 1 49.3859 46.6418 50.7210 0.0000 0 9 1 28.1120 27.8038 -28.9737 0.0000 1 9 1 39.6593 3.7084 -40.7644 0.0000 2 9 1 39.3742 10.5611 40.5862 0.0000 3 9 1 18.4458 30.1113 18.8454 0.0000 -3 10 1 1.7137 30.4703 -1.5540 0.0000 -2 10 1 40.8509 3.2233 42.0088 0.0000 -1 10 1 14.5929 37.2454 -15.0866 0.0000 0 10 1 43.9215 7.1220 -45.2582 0.0000 1 10 1 30.7595 6.2946 31.5466 0.0000 2 10 1 25.6819 25.5900 26.4714 0.0000 -1 11 1 2.3237 14.6089 -2.1247 0.0000 0 11 1 14.7999 15.8608 15.2241 0.0000 1 11 1 7.8801 10.0307 -8.1156 0.0000 -4 0 2 59.8574 1.9608 -61.1156 0.0000 -2 0 2 7.2323 6.7631 6.8254 0.0000 0 0 2 30.6412 0.5212 -30.9800 0.0000 2 0 2 46.2784 2.0029 46.4184 0.0000 4 0 2 5.7541 13.6624 5.8070 0.0000 -5 1 2 40.8186 3.1266 41.2329 0.0000 -4 1 2 98.0039 1.1206 99.0952 0.0000 -3 1 2 86.2529 0.9464 -87.1084 0.0000 -2 1 2 95.3252 1.0451 -96.4528 0.0000 -1 1 2 143.5780 1.5745 145.1092 0.0000 0 1 2 25.8925 1.0768 25.0864 0.0000 1 1 2 122.9488 1.3484 -124.1438 0.0000 2 1 2 35.6451 1.2673 -36.2085 0.0000 3 1 2 58.2766 2.8659 58.6815 0.0000 4 1 2 30.2750 5.7235 30.8279 0.0000 5 1 2 23.8437 8.9352 -23.9425 0.0000 -5 2 2 24.0202 8.4548 23.9462 0.0000 -4 2 2 60.9180 1.7158 -61.3555 0.0000 -3 2 2 18.9772 6.3566 -18.9410 0.0000 -2 2 2 171.8304 1.8876 173.1511 0.0000 -1 2 2 22.2606 15.0443 -22.4802 0.0000 0 2 2 166.3859 1.8244 -168.0233 0.0000 1 2 2 67.5700 52.1796 68.2296 0.0000 2 2 2 81.4625 1.2345 82.5933 0.0000 3 2 2 53.3391 2.3517 -53.6612 0.0000 4 2 2 70.1426 6.1895 -70.8086 0.0000 5 2 2 24.2273 7.2876 24.2300 0.0000 -5 3 2 13.1650 9.0967 -13.1390 0.0000 -4 3 2 38.4403 2.8163 -38.8337 0.0000 -3 3 2 32.6748 2.5021 32.6333 0.0000 -2 3 2 2.3658 18.3690 -2.2523 0.0000 -1 3 2 45.0826 1.2161 -45.2437 0.0000 0 3 2 63.6016 12.7244 63.8402 0.0000 1 3 2 3.0435 16.4460 2.8930 0.0000 2 3 2 12.3636 58.5488 -12.2102 0.0000 3 3 2 41.1878 7.3377 41.6380 0.0000 4 3 2 16.9700 26.9303 -17.4762 0.0000 5 3 2 43.9737 3.0051 -44.1998 0.0000 -5 4 2 5.9873 9.6872 -5.7850 0.0000 -4 4 2 30.4595 10.8702 -30.7267 0.0000 -3 4 2 11.3688 6.6548 -11.6248 0.0000 -2 4 2 24.4511 2.7639 25.0631 0.0000 -1 4 2 66.0374 0.7667 66.7563 0.0000 0 4 2 94.6908 1.0390 -95.7532 0.0000 1 4 2 113.3105 1.2436 -114.5578 0.0000 2 4 2 117.8655 2.9737 118.7832 0.0000 3 4 2 87.9466 1.4538 88.4216 0.0000 4 4 2 50.3977 10.4754 -50.6559 0.0000 5 4 2 42.2043 2.1954 -42.3011 0.0000 -5 5 2 39.3637 3.1851 39.5388 0.0000 -4 5 2 7.1161 8.5116 7.4470 0.0000 -3 5 2 78.8265 1.7268 -79.1178 0.0000 -2 5 2 34.2963 2.2407 34.1446 0.0000 -1 5 2 120.5158 1.7427 121.2244 0.0000 0 5 2 64.5762 0.9379 -64.2331 0.0000 1 5 2 96.9779 6.2718 -97.5944 0.0000 2 5 2 0.2260 21.8705 -0.2070 0.0000 3 5 2 37.0341 6.8666 37.2018 0.0000 4 5 2 37.2367 3.9172 37.5851 0.0000 5 5 2 8.3658 10.3319 -8.4864 0.0000 -5 6 2 21.9312 6.1954 21.7272 0.0000 -4 6 2 51.6811 3.9149 -52.0002 0.0000 -3 6 2 32.4621 3.2318 -32.5504 0.0000 -2 6 2 68.1683 1.5597 68.4334 0.0000 -1 6 2 20.3103 15.3054 20.5854 0.0000 0 6 2 7.8346 20.8944 -7.9681 0.0000 1 6 2 11.4892 9.2546 11.3411 0.0000 2 6 2 39.5888 11.7321 -39.6403 0.0000 3 6 2 14.7369 10.5352 -14.5216 0.0000 4 6 2 13.8931 11.3061 13.9984 0.0000 5 6 2 2.3473 11.0890 2.0345 0.0000 -5 7 2 13.6373 11.3695 13.7229 0.0000 -4 7 2 31.7892 6.9491 32.0145 0.0000 -3 7 2 18.8846 31.7676 -19.2549 0.0000 -2 7 2 76.7363 47.1263 -77.4403 0.0000 -1 7 2 11.9199 8.1545 12.1796 0.0000 0 7 2 98.6381 29.9758 99.2081 0.0000 1 7 2 17.0586 19.3356 -17.3181 0.0000 2 7 2 40.9625 21.5176 -41.2880 0.0000 3 7 2 27.8180 5.7991 28.1540 0.0000 4 7 2 4.5575 29.4028 -4.6250 0.0000 -4 8 2 8.1521 11.3601 -8.2271 0.0000 -3 8 2 14.0052 9.3048 -14.1496 0.0000 -2 8 2 18.5313 16.4576 18.7860 0.0000 -1 8 2 12.4541 33.0034 12.5495 0.0000 0 8 2 64.2384 2.2751 -64.7984 0.0000 1 8 2 19.7991 63.1420 -20.0820 0.0000 2 8 2 83.6394 8.3123 84.2502 0.0000 3 8 2 12.9354 15.1453 13.1039 0.0000 4 8 2 48.2557 11.0272 -48.6330 0.0000 -4 9 2 0.2376 10.4041 0.1919 0.0000 -3 9 2 12.7345 24.1987 12.9647 0.0000 -2 9 2 16.0982 8.1691 16.0558 0.0000 -1 9 2 0.3567 21.1956 0.2837 0.0000 0 9 2 23.6655 3.5731 -23.6537 0.0000 1 9 2 9.1330 19.3566 -9.1681 0.0000 2 9 2 4.9629 11.2058 -4.8622 0.0000 3 9 2 8.2894 14.4373 8.2813 0.0000 -3 10 2 23.0454 6.9187 -23.0200 0.0000 -2 10 2 25.8313 4.9451 25.8791 0.0000 -1 10 2 39.6650 3.7504 39.7789 0.0000 0 10 2 8.4734 17.6349 -8.6075 0.0000 1 10 2 38.6071 15.0457 -38.7255 0.0000 2 10 2 6.8265 14.5062 -6.6686 0.0000 0 11 2 22.4097 5.0500 22.5027 0.0000 -5 0 3 42.5121 5.0565 41.1703 0.0000 -3 0 3 162.8226 3.1472 -159.8619 0.0000 -1 0 3 304.2579 5.8783 299.7623 0.0000 1 0 3 183.2191 3.5374 -180.4663 0.0000 3 0 3 37.1906 3.2641 36.6875 0.0000 5 0 3 15.2375 16.8606 -15.0261 0.0000 -5 1 3 47.7573 6.2672 46.9202 0.0000 -4 1 3 35.3403 2.8152 34.9271 0.0000 -3 1 3 78.2895 1.5180 -76.8326 0.0000 -2 1 3 83.3290 1.6092 -82.3256 0.0000 -1 1 3 29.6533 2.8977 -29.1616 0.0000 0 1 3 129.1447 2.4930 127.3734 0.0000 1 1 3 139.0843 14.7181 136.7056 0.0000 2 1 3 113.7666 2.1972 -112.0946 0.0000 3 1 3 73.0898 1.4132 -71.7802 0.0000 4 1 3 74.6301 2.5373 73.4016 0.0000 5 1 3 21.5159 20.7620 20.6640 0.0000 -5 2 3 35.3166 8.0208 35.0117 0.0000 -4 2 3 47.0865 2.2201 46.4029 0.0000 -3 2 3 14.7390 4.6876 14.4000 0.0000 -2 2 3 86.4010 1.6683 -85.1388 0.0000 -1 2 3 79.1068 5.1627 -77.7520 0.0000 0 2 3 103.3699 1.9955 101.8815 0.0000 1 2 3 1.9960 5.9433 2.0314 0.0000 2 2 3 65.6205 1.2679 -64.7597 0.0000 3 2 3 52.3808 2.7012 51.4548 0.0000 4 2 3 20.9807 9.0253 20.6987 0.0000 5 2 3 23.0951 10.5448 -22.7067 0.0000 -5 3 3 31.2286 3.9415 -30.9391 0.0000 -4 3 3 76.4541 1.4962 75.2599 0.0000 -3 3 3 66.7729 1.2957 65.8546 0.0000 -2 3 3 89.8038 1.7343 -88.4165 0.0000 -1 3 3 9.5944 4.7405 -9.8367 0.0000 0 3 3 70.3372 7.1789 69.3101 0.0000 1 3 3 51.9071 1.3338 -50.4242 0.0000 2 3 3 20.7871 9.1990 -20.3521 0.0000 3 3 3 7.0988 11.2391 6.8806 0.0000 4 3 3 5.0554 12.1197 -5.1615 0.0000 5 3 3 15.9104 9.7437 15.9234 0.0000 -5 4 3 5.9961 9.7644 5.3854 0.0000 -4 4 3 31.9385 3.0812 -31.7678 0.0000 -3 4 3 47.7390 3.4565 -46.8462 0.0000 -2 4 3 55.6752 1.1518 55.0902 0.0000 -1 4 3 93.7699 1.8169 91.8719 0.0000 0 4 3 67.5496 11.8214 -66.6747 0.0000 1 4 3 34.5748 5.7489 -34.1608 0.0000 2 4 3 48.4997 27.1275 47.6327 0.0000 3 4 3 9.4324 14.8281 -9.0499 0.0000 4 4 3 12.4022 19.4433 -11.8942 0.0000 5 4 3 9.0595 17.1772 -8.7628 0.0000 -5 5 3 19.4573 7.0771 -18.7649 0.0000 -4 5 3 15.2523 12.1604 14.8437 0.0000 -3 5 3 4.4547 9.0457 4.0988 0.0000 -2 5 3 47.4485 9.1558 -46.2263 0.0000 -1 5 3 36.1638 1.8745 -34.9743 0.0000 0 5 3 73.6523 17.9584 71.6066 0.0000 1 5 3 50.7351 16.6366 48.7369 0.0000 2 5 3 85.2631 7.7537 -82.8398 0.0000 3 5 3 0.6599 25.6533 0.6373 0.0000 4 5 3 72.9375 2.9346 70.8414 0.0000 5 5 3 19.3787 11.4518 -19.0244 0.0000 -5 6 3 51.0555 5.1921 49.6757 0.0000 -4 6 3 34.9072 3.5183 33.9414 0.0000 -3 6 3 62.4084 1.8859 -60.5328 0.0000 -2 6 3 42.3630 7.6906 -41.1888 0.0000 -1 6 3 59.9581 2.0777 58.4579 0.0000 0 6 3 48.3823 31.2465 47.1641 0.0000 1 6 3 83.2122 1.4399 -80.7088 0.0000 2 6 3 45.0101 56.4138 -44.0376 0.0000 3 6 3 68.0218 40.3057 65.9822 0.0000 4 6 3 21.1413 10.5182 20.7112 0.0000 5 6 3 18.0928 12.2487 -17.5594 0.0000 -5 7 3 4.4460 17.9090 3.9051 0.0000 -4 7 3 20.1298 6.9654 19.6404 0.0000 -3 7 3 21.6219 13.8756 21.2607 0.0000 -2 7 3 31.5434 3.3250 -30.6970 0.0000 -1 7 3 23.6053 5.6011 -23.1719 0.0000 0 7 3 49.0306 1.2901 47.7889 0.0000 1 7 3 26.7167 48.9178 26.1478 0.0000 2 7 3 39.4410 3.7648 -38.3495 0.0000 3 7 3 53.0296 3.6053 -51.4117 0.0000 4 7 3 18.0491 12.2282 17.3879 0.0000 -4 8 3 19.8322 7.4148 18.9793 0.0000 -3 8 3 7.6709 9.7160 7.2792 0.0000 -2 8 3 40.7679 6.5144 -39.4545 0.0000 -1 8 3 1.4158 60.9175 -1.1268 0.0000 0 8 3 40.3927 9.1592 39.1969 0.0000 1 8 3 19.1941 33.9934 18.6395 0.0000 2 8 3 17.8251 12.6300 -17.2501 0.0000 3 8 3 19.5259 15.5039 -19.0622 0.0000 4 8 3 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