# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I7 _shelx_title ' KAMAL27 in Pbca' _shelx_refln_list_code 3 _shelx_F_calc_maximum 413.04 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.8392 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 15.1126 _cell_length_b 15.6918 _cell_length_c 16.8058 _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 2 0 0 24.5819 0.8259 21.0521 0.0000 4 0 0 402.4746 1.4300 -412.9749 0.0000 6 0 0 82.7567 0.9984 81.4032 0.0000 8 0 0 48.7288 0.9722 63.6698 0.0000 10 0 0 56.0360 1.1071 -53.2546 0.0000 12 0 0 45.0409 1.2584 -39.6753 0.0000 14 0 0 16.2521 2.4985 17.7390 0.0000 16 0 0 30.5193 1.8757 31.5920 0.0000 2 1 0 94.3707 1.1146 -100.6214 0.0000 4 1 0 34.1092 0.8515 -35.3728 0.0000 6 1 0 98.1825 1.1919 -115.3132 0.0000 8 1 0 15.2470 1.6460 13.0552 0.0000 10 1 0 65.4839 1.0895 69.2718 0.0000 12 1 0 25.1342 1.7166 -25.4539 0.0000 14 1 0 0.0000 8.9419 -9.3940 0.0000 16 1 0 27.8822 1.9317 27.5375 0.0000 0 2 0 270.0967 2.1549 -249.7142 0.0000 2 2 0 24.9660 0.7455 -25.0714 0.0000 4 2 0 21.2831 1.0202 -22.7892 0.0000 6 2 0 8.4213 2.3775 12.1300 0.0000 8 2 0 63.9675 0.9919 -78.0992 0.0000 10 2 0 12.0862 2.4965 8.0068 0.0000 12 2 0 48.2394 1.1925 44.1413 0.0000 14 2 0 0.0000 8.7275 -2.6769 0.0000 16 2 0 14.5056 10.4150 -8.2645 0.0000 2 3 0 119.8671 1.3833 -93.7076 0.0000 4 3 0 55.3237 0.8206 -58.6574 0.0000 6 3 0 42.8399 0.9281 -42.8395 0.0000 8 3 0 20.2414 1.4071 22.4478 0.0000 10 3 0 4.6683 8.1608 1.9553 0.0000 12 3 0 13.1601 2.8070 16.5896 0.0000 14 3 0 7.1202 5.2075 4.2448 0.0000 16 3 0 12.2075 9.8644 -5.6262 0.0000 0 4 0 22.2459 0.7663 22.5309 0.0000 2 4 0 34.2934 0.8470 -35.2321 0.0000 4 4 0 25.9921 1.0198 33.4945 0.0000 6 4 0 17.2482 1.3733 -19.0005 0.0000 8 4 0 2.4367 4.3523 9.5686 0.0000 10 4 0 0.0000 4.4877 -3.4750 0.0000 12 4 0 19.2793 2.0331 -16.5967 0.0000 14 4 0 2.8921 9.5145 6.9953 0.0000 16 4 0 11.7028 9.8441 -0.4226 0.0000 2 5 0 86.5778 1.0129 82.0807 0.0000 4 5 0 12.2778 1.7915 -10.4733 0.0000 6 5 0 10.7473 2.0990 -11.3438 0.0000 8 5 0 33.1824 1.1643 34.1176 0.0000 10 5 0 11.3470 3.0070 10.9189 0.0000 12 5 0 13.4259 2.7515 -12.9142 0.0000 14 5 0 16.3933 6.8806 -5.7648 0.0000 0 6 0 111.3599 1.3066 92.9592 0.0000 2 6 0 26.7320 1.0127 26.6343 0.0000 4 6 0 112.9755 1.2655 -114.3467 0.0000 6 6 0 40.3561 0.9852 42.1087 0.0000 8 6 0 36.2958 1.1498 -35.4390 0.0000 10 6 0 22.1113 1.8237 -24.4154 0.0000 12 6 0 15.6132 2.5647 13.3225 0.0000 14 6 0 3.8412 9.3560 -12.3496 0.0000 2 7 0 175.5367 1.5984 -165.5923 0.0000 4 7 0 17.0373 1.5889 -13.7357 0.0000 6 7 0 65.7080 1.0686 -64.8148 0.0000 8 7 0 33.4786 1.2719 -32.8205 0.0000 10 7 0 65.1986 1.2110 70.4439 0.0000 12 7 0 16.8482 6.6948 -12.8872 0.0000 14 7 0 9.0594 9.0747 -10.9565 0.0000 0 8 0 169.4512 1.6791 -167.9325 0.0000 2 8 0 15.1560 1.6745 -14.1244 0.0000 4 8 0 180.8413 1.8041 174.5593 0.0000 6 8 0 2.2767 4.5098 5.4206 0.0000 8 8 0 48.0415 1.1387 -45.0141 0.0000 10 8 0 9.5956 3.7910 8.5643 0.0000 12 8 0 31.7300 1.5730 35.0583 0.0000 14 8 0 14.0911 3.1018 12.2906 0.0000 2 9 0 20.0869 1.4881 -23.7049 0.0000 4 9 0 28.1158 1.3440 26.3611 0.0000 6 9 0 0.0000 8.3659 1.8541 0.0000 8 9 0 20.8576 1.9604 -19.0433 0.0000 10 9 0 35.2908 1.4623 35.1834 0.0000 12 9 0 30.3048 1.7028 27.7310 0.0000 14 9 0 9.7296 10.3285 -4.7640 0.0000 0 10 0 86.9753 1.2191 91.0823 0.0000 2 10 0 22.1189 1.4916 -24.5345 0.0000 4 10 0 111.8076 1.3594 -111.5312 0.0000 6 10 0 31.0978 1.3420 28.2925 0.0000 8 10 0 92.4232 1.3608 93.5614 0.0000 10 10 0 0.0000 5.1883 5.1833 0.0000 12 10 0 38.0894 1.5103 -37.3868 0.0000 14 10 0 0.0000 9.3026 -7.7731 0.0000 2 11 0 59.6783 1.1246 61.2488 0.0000 4 11 0 25.9031 1.6003 -22.7874 0.0000 6 11 0 44.5446 1.2344 -40.1750 0.0000 8 11 0 20.3733 2.0485 18.1905 0.0000 10 11 0 12.1886 3.3778 9.4586 0.0000 12 11 0 23.6900 1.9521 -19.0732 0.0000 14 11 0 8.6247 5.1332 -9.4000 0.0000 0 12 0 45.2288 1.3031 -44.5040 0.0000 2 12 0 26.1671 1.6596 -22.8748 0.0000 4 12 0 29.6611 1.5782 29.9247 0.0000 6 12 0 0.0000 8.5194 2.5440 0.0000 8 12 0 23.6403 1.7535 -22.2719 0.0000 10 12 0 0.0000 5.2266 8.1105 0.0000 12 12 0 7.1758 5.6306 8.6368 0.0000 2 13 0 25.5233 1.9003 -24.5980 0.0000 4 13 0 25.5969 1.8618 26.8868 0.0000 6 13 0 25.0915 1.7981 23.4614 0.0000 8 13 0 10.9841 9.2056 -1.3676 0.0000 10 13 0 0.0000 8.7958 -4.4712 0.0000 12 13 0 11.9084 9.6498 -1.4515 0.0000 0 14 0 38.5002 1.6040 -43.4603 0.0000 2 14 0 16.0506 2.7232 19.1477 0.0000 4 14 0 25.8373 1.8226 27.5675 0.0000 6 14 0 10.8823 3.9128 -11.9624 0.0000 8 14 0 9.4926 10.0347 -3.1716 0.0000 10 14 0 0.0000 9.7934 -0.7605 0.0000 2 15 0 8.8866 4.9185 6.9315 0.0000 4 15 0 0.0000 9.5355 -2.1236 0.0000 6 15 0 15.7605 2.6480 -12.5921 0.0000 8 15 0 0.0000 5.5234 -5.8868 0.0000 10 15 0 11.6068 10.4054 4.7449 0.0000 0 16 0 16.4863 2.8051 -16.4856 0.0000 2 16 0 16.7289 7.2988 1.3608 0.0000 4 16 0 0.0000 5.5951 -0.3271 0.0000 6 16 0 16.3570 9.1370 -5.3796 0.0000 8 16 0 14.4744 3.4483 17.8523 0.0000 2 17 0 17.2686 2.7434 -16.3935 0.0000 4 17 0 0.0000 10.8739 5.1386 0.0000 6 17 0 18.3023 2.6963 20.2879 0.0000 0 18 0 32.7207 1.8529 -33.4571 0.0000 2 18 0 0.0000 10.1630 -2.6657 0.0000 4 18 0 30.8011 1.9501 29.2597 0.0000 1 1 1 22.6904 0.5592 -17.6007 0.0000 2 1 1 25.9932 0.6943 -28.3552 0.0000 3 1 1 160.5378 1.3033 167.0751 0.0000 4 1 1 28.2308 0.8391 26.6460 0.0000 5 1 1 20.5341 1.1398 -19.4010 0.0000 6 1 1 27.5579 0.9721 -35.1470 0.0000 7 1 1 30.1017 1.0024 -30.2069 0.0000 8 1 1 2.8755 4.0682 4.5963 0.0000 9 1 1 1.9363 4.2126 0.1981 0.0000 10 1 1 20.0260 1.6475 19.9407 0.0000 11 1 1 7.9511 3.8303 7.5574 0.0000 12 1 1 5.3375 4.8712 -2.5859 0.0000 13 1 1 0.0000 8.6587 3.6902 0.0000 14 1 1 6.0954 5.1497 -2.0384 0.0000 15 1 1 0.0000 9.4092 3.8281 0.0000 16 1 1 0.0000 8.5311 0.0070 0.0000 0 2 1 168.9976 0.7551 -139.4653 0.0000 1 2 1 81.3188 0.9606 -75.3615 0.0000 2 2 1 23.3134 0.7983 22.6279 0.0000 3 2 1 107.9086 1.1655 -103.7184 0.0000 4 2 1 60.8497 0.9454 62.9362 0.0000 5 2 1 94.0672 1.1421 107.0116 0.0000 6 2 1 11.6929 1.8570 -16.9618 0.0000 7 2 1 8.1263 2.6026 10.4080 0.0000 8 2 1 57.9434 1.0463 -68.1577 0.0000 9 2 1 46.1331 1.0452 -42.3222 0.0000 10 2 1 8.3968 3.4926 -8.2786 0.0000 11 2 1 5.1948 4.6190 2.7699 0.0000 12 2 1 23.3495 1.7511 23.0424 0.0000 13 2 1 11.4065 9.1731 11.2260 0.0000 14 2 1 0.0000 9.1404 0.6260 0.0000 15 2 1 10.9450 9.3773 1.4470 0.0000 16 2 1 0.0000 9.5563 -7.0720 0.0000 1 3 1 81.4199 0.9940 69.3890 0.0000 2 3 1 270.0985 1.3739 -259.5953 0.0000 3 3 1 19.9779 1.0727 -19.5176 0.0000 4 3 1 34.1277 0.8511 36.3019 0.0000 5 3 1 67.3588 0.9880 -69.5853 0.0000 6 3 1 6.3442 3.2003 12.4179 0.0000 7 3 1 2.4899 3.8152 8.1571 0.0000 8 3 1 60.9500 0.9993 -66.4974 0.0000 9 3 1 20.4368 1.5316 21.2702 0.0000 10 3 1 26.8770 1.4584 27.1588 0.0000 11 3 1 26.0912 1.5671 -26.2748 0.0000 12 3 1 40.4395 1.3109 39.9353 0.0000 13 3 1 0.0000 8.9531 -1.8432 0.0000 14 3 1 0.0000 9.2596 1.8583 0.0000 15 3 1 12.9497 3.1575 14.1917 0.0000 16 3 1 0.0000 10.4913 -13.4216 0.0000 0 4 1 234.9624 2.8053 200.9534 0.0000 1 4 1 49.5570 0.8137 39.1294 0.0000 2 4 1 7.3913 2.5562 -7.5628 0.0000 3 4 1 34.5991 0.8313 -32.3652 0.0000 4 4 1 234.1893 1.7134 -234.7274 0.0000 5 4 1 47.6027 0.9063 -57.4914 0.0000 6 4 1 9.4887 2.3478 -7.1851 0.0000 7 4 1 4.2137 4.0926 -2.1922 0.0000 8 4 1 167.0255 1.8251 178.5446 0.0000 9 4 1 34.8106 1.1422 34.7775 0.0000 10 4 1 0.0000 7.5252 4.4987 0.0000 11 4 1 13.1788 2.5891 11.6409 0.0000 12 4 1 72.7125 1.2682 -74.7031 0.0000 13 4 1 10.6030 3.7499 -12.1457 0.0000 14 4 1 6.8453 9.0527 -4.7798 0.0000 15 4 1 3.6797 5.4872 -3.2478 0.0000 16 4 1 20.2948 2.3899 16.6001 0.0000 2 5 1 150.4844 1.3773 -136.4004 0.0000 3 5 1 14.1796 1.4716 -11.7064 0.0000 4 5 1 39.2588 0.9122 -38.5267 0.0000 5 5 1 2.7584 3.8671 -4.5182 0.0000 7 5 1 57.9885 1.0115 -62.7362 0.0000 8 5 1 15.4090 2.0496 20.3805 0.0000 9 5 1 26.2435 1.4506 -28.3772 0.0000 10 5 1 7.6742 4.1522 11.2881 0.0000 11 5 1 0.0000 5.0124 -3.8099 0.0000 12 5 1 22.0875 1.8001 -21.0049 0.0000 13 5 1 0.0000 5.0520 2.1870 0.0000 14 5 1 9.2258 9.1076 3.5873 0.0000 15 5 1 1.5432 5.2456 -7.6971 0.0000 0 6 1 235.6415 1.7591 -209.7748 0.0000 1 6 1 10.3001 2.2997 -12.4856 0.0000 2 6 1 21.0583 1.2320 -18.3084 0.0000 3 6 1 70.4487 0.9767 -68.6630 0.0000 4 6 1 129.4525 1.4137 131.1969 0.0000 5 6 1 67.8706 1.0013 -57.5106 0.0000 6 6 1 26.3933 1.1966 25.5379 0.0000 7 6 1 17.9431 1.7130 16.1567 0.0000 8 6 1 5.8221 4.5757 -11.2640 0.0000 9 6 1 12.4267 2.8138 -15.4902 0.0000 10 6 1 20.0155 1.9442 22.5056 0.0000 11 6 1 0.0000 5.0124 0.8428 0.0000 12 6 1 19.6719 2.1072 19.8111 0.0000 13 6 1 28.0896 1.7568 26.5692 0.0000 14 6 1 4.7666 9.9549 1.5864 0.0000 15 6 1 0.0000 9.6084 4.1257 0.0000 1 7 1 11.5989 2.0179 12.1420 0.0000 2 7 1 14.3065 1.6754 10.1087 0.0000 3 7 1 44.7188 0.9837 -49.3164 0.0000 4 7 1 73.3138 1.0770 75.8927 0.0000 5 7 1 18.8528 1.5556 14.9792 0.0000 6 7 1 66.5231 1.0428 70.7846 0.0000 7 7 1 71.1346 1.1298 76.2271 0.0000 8 7 1 13.9449 2.4468 -15.8188 0.0000 9 7 1 37.6235 1.2292 38.7851 0.0000 10 7 1 36.4663 1.3455 -35.7887 0.0000 11 7 1 0.0000 5.1109 -4.7719 0.0000 12 7 1 0.0000 8.7161 -3.6338 0.0000 13 7 1 0.0000 9.1948 5.2273 0.0000 14 7 1 13.1547 9.5563 2.6029 0.0000 15 7 1 2.1814 9.4303 5.2856 0.0000 0 8 1 61.5251 1.0037 64.4551 0.0000 1 8 1 57.0754 1.0128 61.4697 0.0000 2 8 1 9.9228 2.6429 -11.3548 0.0000 3 8 1 47.2396 0.9849 47.0414 0.0000 4 8 1 49.4672 1.0432 -52.9070 0.0000 5 8 1 47.7846 1.0681 -53.6280 0.0000 6 8 1 11.9576 2.7356 13.9448 0.0000 7 8 1 10.6718 3.1709 9.0550 0.0000 8 8 1 32.8886 1.3890 35.5977 0.0000 9 8 1 24.3042 1.6592 23.1644 0.0000 10 8 1 34.4754 1.4478 -34.5204 0.0000 11 8 1 19.7181 6.1208 1.5623 0.0000 12 8 1 26.1842 1.6370 -21.1439 0.0000 13 8 1 18.3679 7.1081 -8.6744 0.0000 14 8 1 15.9320 2.6018 11.4760 0.0000 15 8 1 13.0186 3.4657 -8.9290 0.0000 1 9 1 22.6987 1.4784 -25.2570 0.0000 2 9 1 37.8443 1.1475 38.8957 0.0000 3 9 1 37.4422 1.0845 42.2294 0.0000 4 9 1 9.8611 3.0884 -10.5016 0.0000 5 9 1 2.0903 4.6406 4.3758 0.0000 6 9 1 43.4619 1.1484 -45.7086 0.0000 7 9 1 29.0082 1.4096 -30.2578 0.0000 8 9 1 6.3795 5.0124 0.7770 0.0000 9 9 1 0.0000 5.0322 -3.1867 0.0000 10 9 1 24.7266 1.7905 23.4577 0.0000 11 9 1 9.8148 3.6776 7.5190 0.0000 12 9 1 0.0000 9.5250 0.2199 0.0000 13 9 1 0.0000 9.0086 -9.2117 0.0000 14 9 1 0.0000 9.1948 -8.3773 0.0000 15 9 1 0.0000 9.7628 1.9112 0.0000 0 10 1 0.0000 4.6406 -1.7882 0.0000 1 10 1 15.2998 2.0274 11.2713 0.0000 2 10 1 5.6477 4.6406 8.4908 0.0000 3 10 1 0.0000 4.5974 2.8048 0.0000 4 10 1 19.8962 1.8141 -16.8773 0.0000 5 10 1 11.7291 2.9091 -8.4804 0.0000 6 10 1 12.4198 2.6111 -11.9855 0.0000 7 10 1 0.0000 5.0124 3.4363 0.0000 8 10 1 29.5149 1.5573 28.5051 0.0000 9 10 1 0.0000 5.0322 5.1387 0.0000 10 10 1 0.0000 9.0417 6.7369 0.0000 11 10 1 11.8472 8.6817 -3.8869 0.0000 12 10 1 23.9864 5.7370 -19.3746 0.0000 13 10 1 15.1030 7.7299 4.9460 0.0000 14 10 1 0.0000 9.8239 2.3604 0.0000 15 10 1 12.9317 10.7076 -0.9842 0.0000 1 11 1 26.6141 1.5469 -26.1464 0.0000 2 11 1 28.1138 1.4945 27.8504 0.0000 3 11 1 25.9063 1.5566 24.1585 0.0000 4 11 1 10.1382 3.4212 -8.2769 0.0000 5 11 1 14.1590 2.6488 13.8511 0.0000 6 11 1 0.0000 5.0322 -5.0426 0.0000 7 11 1 0.0000 5.0913 -2.4214 0.0000 8 11 1 5.7505 5.2075 10.2711 0.0000 9 11 1 0.0000 9.2489 -2.4507 0.0000 10 11 1 2.8935 9.4303 -5.2172 0.0000 11 11 1 18.1951 7.3771 5.5622 0.0000 12 11 1 15.3432 8.9321 -6.7824 0.0000 13 11 1 6.9922 10.1434 -0.0292 0.0000 14 11 1 0.0000 10.2704 -0.6088 0.0000 0 12 1 109.0276 1.3967 -110.2745 0.0000 1 12 1 26.3264 1.8638 -24.1654 0.0000 2 12 1 12.6616 2.9175 -10.7395 0.0000 3 12 1 30.6664 1.5724 -31.1377 0.0000 4 12 1 59.2972 1.2887 59.7659 0.0000 5 12 1 0.0000 5.1109 5.3651 0.0000 6 12 1 4.8506 5.1303 4.5430 0.0000 7 12 1 6.4301 5.1109 4.4769 0.0000 8 12 1 10.4976 9.4620 -13.6664 0.0000 9 12 1 17.2534 6.3251 -6.3659 0.0000 10 12 1 0.0000 8.8184 2.3282 0.0000 11 12 1 13.6911 9.6392 1.7523 0.0000 12 12 1 1.7793 9.9949 8.2213 0.0000 13 12 1 6.6198 5.7706 7.6611 0.0000 1 13 1 11.0914 4.0679 -7.0569 0.0000 2 13 1 58.9156 1.3306 63.4020 0.0000 3 13 1 37.9768 1.4628 -37.7879 0.0000 4 13 1 27.8689 1.6797 26.4670 0.0000 5 13 1 10.5460 9.2273 -2.3244 0.0000 6 13 1 7.1097 9.3347 -7.0140 0.0000 7 13 1 21.9770 2.0017 22.1280 0.0000 8 13 1 12.5146 9.6394 -8.4414 0.0000 9 13 1 0.0000 5.2075 5.5631 0.0000 10 13 1 0.0000 5.3211 -5.2795 0.0000 11 13 1 0.0000 9.9949 -3.5751 0.0000 12 13 1 0.0000 9.5563 0.5371 0.0000 0 14 1 77.7386 1.3893 83.0268 0.0000 1 14 1 14.9071 3.1401 12.5445 0.0000 2 14 1 21.3593 2.2444 19.8905 0.0000 3 14 1 19.4593 2.3186 19.2110 0.0000 4 14 1 45.5176 1.4249 -48.7287 0.0000 5 14 1 12.7604 3.0496 10.7876 0.0000 6 14 1 13.3365 3.0659 -10.9136 0.0000 7 14 1 9.2097 9.9047 2.6854 0.0000 8 14 1 25.0833 2.0348 22.4232 0.0000 9 14 1 13.4238 10.0248 3.9194 0.0000 10 14 1 1.6700 10.1237 -3.2393 0.0000 11 14 1 3.5578 9.4514 -1.5971 0.0000 1 15 1 0.0000 9.2273 5.5262 0.0000 2 15 1 0.0000 9.6807 5.0445 0.0000 3 15 1 0.0000 9.7628 5.0680 0.0000 4 15 1 14.5914 10.3381 -4.8391 0.0000 5 15 1 0.0000 9.6601 12.9772 0.0000 6 15 1 8.1757 9.8441 -4.3772 0.0000 7 15 1 2.6513 5.3024 -2.6246 0.0000 8 15 1 0.0000 9.8239 3.2508 0.0000 9 15 1 12.1969 9.8239 -4.5187 0.0000 10 15 1 0.0000 10.1924 0.3864 0.0000 0 16 1 15.5933 2.9839 -15.9324 0.0000 1 16 1 0.0000 9.5772 2.6949 0.0000 2 16 1 0.0000 5.4324 5.1863 0.0000 3 16 1 0.0000 5.6129 0.9419 0.0000 4 16 1 0.0000 9.5563 16.3091 0.0000 5 16 1 2.3375 10.2315 0.1685 0.0000 6 16 1 9.4927 9.5563 -11.7546 0.0000 7 16 1 0.0000 10.5576 3.2883 0.0000 8 16 1 20.0347 7.0657 -15.4171 0.0000 9 16 1 10.1632 9.7934 -5.4528 0.0000 1 17 1 11.2005 3.9275 9.7164 0.0000 2 17 1 17.0657 2.8090 -16.5915 0.0000 3 17 1 0.0000 10.1630 -7.9109 0.0000 4 17 1 0.0000 10.1040 -7.1916 0.0000 5 17 1 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