# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' DLALA IN PNA21' _shelx_refln_list_code 3 _shelx_F_calc_maximum 70.83 _exptl_crystal_F_000 192.00 _reflns_d_resolution_high 0.8340 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 12.0263 _cell_length_b 6.0321 _cell_length_c 5.8293 _cell_angle_alpha 90.000 _cell_angle_beta 90.040 _cell_angle_gamma 90.040 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 17.5718 0.0334 -18.8702 0.0000 4 0 0 67.0238 0.2777 -67.8718 0.0000 6 0 0 10.7225 0.0638 11.1788 0.0000 8 0 0 3.4411 0.0725 -3.7979 0.0000 10 0 0 0.9510 0.1101 -0.6048 0.0000 12 0 0 8.6570 0.0945 8.3544 0.0000 14 0 0 2.8046 0.0681 2.9253 0.0000 1 1 0 16.0665 0.0355 16.9237 0.0000 2 1 0 69.9290 0.2381 -70.8273 0.0000 3 1 0 12.2852 0.0463 -13.9798 0.0000 4 1 0 38.6062 0.2826 39.0510 0.0000 5 1 0 14.7173 0.0595 -14.6096 0.0000 6 1 0 3.7491 0.0702 3.5775 0.0000 7 1 0 5.7327 0.0747 6.2149 0.0000 8 1 0 15.2742 0.0815 -15.1695 0.0000 9 1 0 0.0000 0.1964 -0.1938 0.0000 10 1 0 5.4923 0.0967 5.6151 0.0000 11 1 0 5.3323 0.0967 -5.3393 0.0000 12 1 0 3.6605 0.0791 3.7174 0.0000 13 1 0 3.7301 0.0791 3.6571 0.0000 14 1 0 1.9395 0.0724 -1.9210 0.0000 0 2 0 4.9237 0.0505 5.1854 0.0000 1 2 0 6.9113 0.0506 -7.8183 0.0000 2 2 0 37.8852 0.2842 37.3423 0.0000 3 2 0 19.4873 0.0553 -19.8496 0.0000 4 2 0 9.7978 0.0616 -10.2959 0.0000 5 2 0 11.7018 0.0660 11.9991 0.0000 6 2 0 35.9975 0.0737 -35.7443 0.0000 7 2 0 7.9815 0.0791 8.1789 0.0000 8 2 0 5.3448 0.0901 5.6364 0.0000 9 2 0 12.1174 0.0924 -12.1068 0.0000 10 2 0 10.5480 0.0967 10.3613 0.0000 11 2 0 2.7158 0.0725 2.4576 0.0000 12 2 0 1.2744 0.1011 1.3173 0.0000 13 2 0 7.0089 0.0813 7.1080 0.0000 1 3 0 3.3133 0.0682 3.0889 0.0000 2 3 0 0.0309 0.2440 -0.0005 0.0000 3 3 0 4.0550 0.0725 -4.2346 0.0000 4 3 0 17.9503 0.0728 -18.0094 0.0000 5 3 0 8.0705 0.0791 8.1980 0.0000 6 3 0 6.8764 0.0835 7.0174 0.0000 7 3 0 11.3798 0.0880 -11.3190 0.0000 8 3 0 4.6050 0.0967 4.4809 0.0000 9 3 0 2.6928 0.0769 -2.8873 0.0000 10 3 0 4.2709 0.0879 -4.2284 0.0000 11 3 0 9.6053 0.0901 9.4047 0.0000 12 3 0 3.1691 0.0681 3.0287 0.0000 13 3 0 2.6662 0.0594 -2.3917 0.0000 0 4 0 17.3686 0.0793 17.0612 0.0000 1 4 0 11.4662 0.0792 -11.6713 0.0000 2 4 0 1.7298 0.0680 2.1136 0.0000 3 4 0 2.4691 0.0615 2.6267 0.0000 4 4 0 4.6035 0.0879 -4.7635 0.0000 5 4 0 2.3276 0.0681 2.3695 0.0000 6 4 0 7.0609 0.0945 -6.9863 0.0000 7 4 0 6.5369 0.0967 -6.6432 0.0000 8 4 0 7.2677 0.0967 -7.1507 0.0000 9 4 0 5.0118 0.0967 4.8581 0.0000 10 4 0 7.4467 0.0901 7.3334 0.0000 11 4 0 0.8695 0.1251 1.0247 0.0000 12 4 0 6.5504 0.0681 6.3792 0.0000 1 5 0 3.4041 0.0702 -3.5320 0.0000 2 5 0 4.9033 0.0989 -4.8739 0.0000 3 5 0 9.3850 0.0945 9.6662 0.0000 4 5 0 3.0017 0.0725 -3.1855 0.0000 5 5 0 6.3407 0.0989 -6.4940 0.0000 6 5 0 2.4069 0.0791 -2.2925 0.0000 7 5 0 1.8243 0.0813 -1.9222 0.0000 8 5 0 2.6119 0.0703 2.8337 0.0000 9 5 0 3.3557 0.0703 3.3032 0.0000 10 5 0 4.3209 0.0747 4.3859 0.0000 0 6 0 4.9343 0.0989 4.9466 0.0000 1 6 0 7.1840 0.0967 7.2705 0.0000 2 6 0 2.1521 0.0835 1.9603 0.0000 3 6 0 0.6968 0.2065 -0.7826 0.0000 4 6 0 3.0405 0.0725 -2.8346 0.0000 5 6 0 4.2802 0.0791 -4.5577 0.0000 6 6 0 5.1362 0.0835 -4.7864 0.0000 7 6 0 3.3511 0.0725 3.3028 0.0000 8 6 0 0.0000 0.1651 -0.1534 0.0000 1 7 0 1.9470 0.0746 1.9677 0.0000 2 7 0 2.8667 0.0615 -2.9529 0.0000 3 7 0 3.3062 0.0659 -3.4326 0.0000 2 0 1 38.0542 0.2189 -16.3301 -34.2391 4 0 1 12.1786 0.0528 -9.7897 -7.0202 6 0 1 17.2489 0.0662 16.3523 4.3276 8 0 1 7.7685 0.0815 -6.8489 4.1313 10 0 1 7.2799 0.0942 -4.3276 5.5543 12 0 1 5.6553 0.0948 5.4130 0.1095 14 0 1 6.1203 0.0745 -3.3569 -4.9027 0 1 1 19.8011 0.0399 2.3806 -19.4315 1 1 1 4.1167 0.0465 3.6254 -1.0660 2 1 1 11.3285 0.0462 -9.0399 6.5066 3 1 1 28.8365 0.0492 25.3756 -11.5662 4 1 1 8.6378 0.0550 6.1484 6.1948 5 1 1 15.4627 0.0618 14.2186 -6.5160 6 1 1 7.0072 0.0701 2.7165 -6.4152 7 1 1 14.4668 0.0749 -13.8045 5.7631 8 1 1 9.0899 0.0836 -8.9518 0.9302 9 1 1 10.1193 0.0903 -8.8169 5.6037 10 1 1 8.0216 0.0948 6.8803 3.8848 11 1 1 0.2345 0.2612 0.0385 0.2542 12 1 1 3.6829 0.0766 -2.3676 -2.6402 13 1 1 5.6957 0.0838 5.3231 -1.7970 14 1 1 1.8264 0.0689 -1.0233 -1.5394 1 2 1 4.9489 0.0548 -5.2462 1.3790 2 2 1 13.9424 0.0550 -14.5589 0.1225 3 2 1 15.7307 0.0595 14.7580 -3.2968 4 2 1 21.9180 0.0640 9.0464 -19.9301 5 2 1 5.1611 0.0701 -4.6951 1.9595 6 2 1 3.8028 0.0796 -3.1463 -1.7393 7 2 1 4.2944 0.0836 -3.7785 1.8493 8 2 1 13.6885 0.0878 1.1842 13.6978 9 2 1 0.8182 0.1721 0.5579 -0.0331 10 2 1 2.6373 0.0772 -1.1799 2.4018 11 2 1 1.1584 0.1063 1.2181 0.1554 12 2 1 5.1481 0.0901 -1.9997 -4.8428 13 2 1 2.8409 0.0681 2.7407 -0.9473 0 3 1 18.3667 0.0661 -15.0244 11.1730 1 3 1 15.0851 0.0661 14.3639 -4.8740 2 3 1 7.0633 0.0678 3.0567 -6.1961 3 3 1 13.8529 0.0728 12.5486 -6.2832 4 3 1 9.3183 0.0747 5.1461 -8.0537 5 3 1 4.0403 0.0838 1.9160 -3.8539 6 3 1 8.9622 0.0855 -2.8059 8.4690 7 3 1 4.4788 0.0950 -3.4247 2.9495 8 3 1 3.4267 0.0728 -1.9062 3.1677 9 3 1 11.5449 0.0968 -10.3487 5.5803 10 3 1 4.5600 0.0835 -1.0006 -4.5770 11 3 1 3.3005 0.0681 3.3746 -0.3411 12 3 1 3.8364 0.0749 3.7940 -0.3677 1 4 1 2.6460 0.0620 1.6355 2.1611 2 4 1 13.6975 0.0834 3.7119 -13.2116 3 4 1 4.4442 0.0908 1.6399 -3.7986 4 4 1 2.1880 0.0680 -0.6494 -2.0093 5 4 1 3.8994 0.0831 3.7226 -1.6467 6 4 1 4.3702 0.0856 -1.3955 3.7901 7 4 1 11.5133 0.0968 -10.2137 5.7931 8 4 1 1.5114 0.0943 -0.8559 1.3450 9 4 1 0.8507 0.2060 0.8980 0.8311 10 4 1 3.8565 0.0788 2.8811 2.0951 11 4 1 7.9513 0.0790 7.1182 -4.1692 0 5 1 5.6288 0.0963 -4.1986 -3.3356 1 5 1 8.1701 0.0948 6.3414 -5.1520 2 5 1 1.0493 0.1069 0.2305 -0.9548 3 5 1 13.3415 0.0969 11.6563 -6.5998 4 5 1 2.9087 0.0768 3.0597 0.8217 5 5 1 5.8298 0.0989 -4.7058 3.2017 6 5 1 2.5147 0.0793 -2.3406 1.1933 7 5 1 7.3217 0.0923 -6.4237 3.3933 8 5 1 1.8597 0.0985 0.1800 2.3129 9 5 1 4.8045 0.0832 4.5448 -2.3126 10 5 1 1.1883 0.0921 1.0902 -0.7884 1 6 1 5.6879 0.0969 5.3922 -1.9573 2 6 1 8.6049 0.0923 6.0252 -5.7688 3 6 1 2.5115 0.0750 -2.4128 0.9999 4 6 1 4.1113 0.0832 -3.5126 -1.6352 5 6 1 5.8458 0.0879 -5.4642 1.9332 6 6 1 4.0870 0.0856 -2.3565 3.4212 7 6 1 3.3081 0.0701 3.0141 -1.0601 0 7 1 7.1615 0.0724 5.0142 -4.9083 1 7 1 2.4190 0.0633 1.5675 -1.6245 2 7 1 2.5653 0.0614 -2.3480 -0.2959 3 7 1 2.1434 0.0641 1.5570 -1.1744 0 0 2 57.2390 0.2799 -43.1533 34.9836 2 0 2 17.3142 0.0530 15.1270 5.0764 4 0 2 24.8313 0.0621 5.5847 -24.6763 6 0 2 10.4561 0.0726 -9.5066 -4.7713 8 0 2 10.7335 0.0881 8.7557 6.3913 10 0 2 5.3039 0.0993 -4.5700 -1.6660 12 0 2 4.0306 0.0858 -2.3706 -3.2156 1 1 2 41.1120 0.2940 14.9683 37.4249 2 1 2 22.0052 0.0553 18.3048 -11.9555 3 1 2 17.7746 0.0596 -4.1275 -17.1621 4 1 2 17.3255 0.0640 -16.7315 -0.9093 5 1 2 19.6835 0.0706 -4.7308 -19.0898 6 1 2 11.2898 0.0749 7.9962 7.8537 7 1 2 6.0028 0.0832 -6.2674 0.5058 8 1 2 1.4682 0.0832 0.9140 -1.4146 9 1 2 1.9388 0.0763 0.8563 1.6616 10 1 2 7.7858 0.0969 -5.4947 -5.3102 11 1 2 6.1892 0.0964 5.9258 1.4823 12 1 2 5.9338 0.0903 4.2540 4.1469 13 1 2 4.2088 0.0789 0.5696 4.1391 0 2 2 20.5457 0.0620 6.0724 18.5504 1 2 2 22.8737 0.0620 -12.2531 -19.2787 2 2 2 13.0748 0.0640 -12.5822 1.2647 3 2 2 12.2403 0.0682 2.0342 -11.6671 4 2 2 9.8887 0.0728 5.0574 -8.0391 5 2 2 12.1926 0.0770 2.5718 11.6229 6 2 2 8.7757 0.0816 7.9906 -3.9074 7 2 2 5.3914 0.0901 -5.4296 0.6805 8 2 2 9.0396 0.0925 -8.4817 -3.1797 9 2 2 8.0121 0.0964 4.1408 -7.0575 10 2 2 2.3135 0.0790 2.0254 1.3969 11 2 2 4.5295 0.0944 0.9177 4.4314 12 2 2 5.1034 0.0857 1.2330 4.8484 13 2 2 3.7085 0.0746 -2.1605 3.0519 1 3 2 5.1640 0.0768 1.0225 5.2127 2 3 2 13.0649 0.0771 0.3949 -12.6631 3 3 2 14.9485 0.0794 12.2355 8.7108 4 3 2 8.9297 0.0815 8.6882 3.1442 5 3 2 16.1379 0.0859 -13.9130 -8.6002 6 3 2 8.3589 0.0901 -7.3338 3.8229 7 3 2 14.2152 0.0923 -4.2843 -13.5998 8 3 2 4.5437 0.0855 -0.3842 -4.3810 9 3 2 7.6797 0.0967 5.7322 5.1419 10 3 2 4.2581 0.0836 3.9285 1.6832 11 3 2 8.1959 0.0833 0.9370 8.2445 12 3 2 3.8572 0.0791 -2.8907 2.4379 0 4 2 6.1228 0.0903 -5.1702 -3.4890 1 4 2 12.2555 0.0882 11.9894 1.9253 2 4 2 5.0961 0.0923 2.2517 4.6715 3 4 2 4.9697 0.0945 -3.2045 -3.8455 4 4 2 3.4701 0.0721 0.1954 3.4528 5 4 2 11.0512 0.0947 -9.1429 -6.2738 6 4 2 9.0066 0.0968 -0.7303 -8.8660 7 4 2 7.0958 0.0968 6.4942 2.8600 8 4 2 3.6412 0.0726 3.1488 -1.8159 9 4 2 4.5132 0.0918 1.6527 4.6409 10 4 2 6.1922 0.0814 -2.3881 5.4234 11 4 2 2.0805 0.0680 -1.1197 -1.9720 1 5 2 11.4732 0.0967 9.6659 5.9348 2 5 2 5.5719 0.0990 4.1656 3.5137 3 5 2 11.7477 0.0970 -11.1452 -3.0394 4 5 2 4.2518 0.0858 -0.2572 -4.2628 5 5 2 3.5373 0.0720 0.0398 -3.6769 6 5 2 2.1003 0.0810 -0.8275 -2.0858 7 5 2 2.1389 0.0757 1.3569 -1.3405 8 5 2 3.5934 0.0746 -0.2336 3.4855 9 5 2 1.6479 0.0776 -1.5963 -0.8868 0 6 2 3.8055 0.0856 1.7442 3.4817 1 6 2 8.4271 0.0925 -7.6505 -3.4905 2 6 2 0.8926 0.1203 -0.4838 -0.1706 3 6 2 3.4871 0.0723 -1.8962 -3.0499 4 6 2 2.4890 0.0747 -1.8147 -1.9165 5 6 2 3.4476 0.0751 3.4623 0.6764 6 6 2 2.0333 0.0711 1.9052 0.4449 2 0 3 17.3183 0.0684 14.9962 8.4519 4 0 3 24.4001 0.0752 23.1127 1.5961 6 0 3 15.7986 0.0837 -14.4729 5.4526 8 0 3 7.4451 0.0968 -5.4845 -4.7053 10 0 3 9.1194 0.0945 1.8950 -8.7359 12 0 3 6.8884 0.0814 -4.8658 4.7338 0 1 3 9.7511 0.0678 -4.2862 8.2765 1 1 3 18.1325 0.0683 12.5462 -11.7952 2 1 3 11.8836 0.0703 9.8093 -5.5216 3 1 3 9.4346 0.0723 7.7441 -4.7139 4 1 3 6.9939 0.0770 -6.6703 1.5240 5 1 3 8.0481 0.0815 -2.6666 7.4241 6 1 3 6.5071 0.0875 -5.0448 4.2461 7 1 3 0.8117 0.1752 -0.1152 -0.5536 8 1 3 11.1315 0.0945 9.4319 -5.8725 9 1 3 4.6589 0.0883 -2.6498 -4.0006 10 1 3 6.5106 0.0969 -6.4172 0.1882 11 1 3 1.9305 0.0790 -1.2583 1.3638 12 1 3 4.8807 0.0813 -0.4338 4.9260 1 2 3 11.9707 0.0747 6.0287 -9.6254 2 2 3 17.9722 0.0770 17.2032 -3.6336 3 2 3 16.1743 0.0793 -10.6530 11.0582 4 2 3 15.0286 0.0814 3.1761 14.6188 5 2 3 4.5391 0.0902 4.4595 1.0215 6 2 3 5.4982 0.0945 5.3996 -0.7748 7 2 3 7.3454 0.0969 2.2129 -6.8669 8 2 3 14.3494 0.0947 -10.3766 -10.1713 9 2 3 4.1386 0.0900 -3.6355 1.4793 10 2 3 7.4062 0.0921 -7.2592 1.0600 11 2 3 3.0522 0.0731 -0.3230 3.0327 12 2 3 7.6432 0.0726 7.2438 2.6718 0 3 3 15.2359 0.0836 8.9832 -12.1253 1 3 3 11.4935 0.0859 -9.4486 6.2541 2 3 3 6.7784 0.0877 -1.2820 6.4181 3 3 3 4.3036 0.0788 4.2593 0.2029 4 3 3 7.5654 0.0923 0.1175 8.0243 5 3 3 10.6918 0.0923 9.4042 -4.8241 6 3 3 9.5845 0.0966 -1.3441 -9.5008 7 3 3 7.3849 0.0964 -6.7179 1.7646 8 3 3 5.7101 0.0988 -5.3285 -1.9789 9 3 3 3.3975 0.0701 -2.7718 2.1294 10 3 3 6.4823 0.0858 3.9077 5.5325 11 3 3 1.9944 0.0727 0.9348 -1.7009 1 4 3 6.5213 0.0968 -6.3197 -0.8679 2 4 3 14.6167 0.0947 6.5580 13.5096 3 4 3 11.5012 0.0967 11.4260 -1.6614 4 4 3 8.3120 0.0966 7.8975 -1.5997 5 4 3 5.1920 0.0983 -3.7608 3.3819 6 4 3 6.1403 0.0968 -3.6110 -5.0470 7 4 3 3.8512 0.0831 -3.7744 -0.9207 8 4 3 5.4419 0.0898 -4.8665 1.7399 9 4 3 3.2549 0.0679 1.9854 -2.4574 10 4 3 1.8052 0.0727 -1.3535 -1.2511 0 5 3 6.1964 0.0968 1.8022 5.9561 1 5 3 9.2032 0.0965 9.0483 -0.5012 2 5 3 2.7242 0.0746 2.6466 -0.0533 3 5 3 2.6654 0.0769 1.7778 2.0914 4 5 3 3.0564 0.0726 -0.5450 -3.1305 5 5 3 5.1585 0.0921 -4.8208 -1.1394 6 5 3 3.6762 0.0789 -3.6038 0.6701 7 5 3 3.7771 0.0726 2.6613 -2.6710 8 5 3 2.1184 0.0681 -1.7232 -1.2399 1 6 3 2.8675 0.0720 2.6754 -0.7750 2 6 3 6.3867 0.0812 5.2504 3.3015 3 6 3 5.1180 0.0789 -4.7134 1.3743 4 6 3 3.0677 0.0640 2.2352 2.0063 5 6 3 3.1653 0.0659 2.5937 -1.6308 0 0 4 15.8130 0.0815 -8.5538 13.6285 2 0 4 8.1436 0.0835 -7.2554 3.3875 4 0 4 14.4146 0.0879 12.2282 -6.8471 6 0 4 5.3700 0.0963 3.6370 -3.5125 8 0 4 7.5827 0.0966 -7.5456 -1.3022 10 0 4 6.2248 0.0876 6.1590 -0.2824 1 1 4 14.7997 0.0838 -14.2432 -3.8107 2 1 4 6.2956 0.0881 1.7307 -5.8839 3 1 4 7.9939 0.0880 7.3136 3.1763 4 1 4 5.0401 0.0953 4.1030 2.8456 5 1 4 8.1089 0.0925 7.9543 1.3225 6 1 4 8.6062 0.0944 -8.2786 2.4266 7 1 4 3.5539 0.0749 2.4298 -2.6554 8 1 4 6.8429 0.0966 4.9694 -4.7682 9 1 4 1.5618 0.0948 -1.5679 -0.4116 10 1 4 3.0785 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