# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' Urazym1_shape11 in C2/c' _shelx_refln_list_code 3 _shelx_F_calc_maximum 1031.62 _exptl_crystal_F_000 2032.00 _reflns_d_resolution_high 0.7092 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.6603 _cell_length_b 6.8330 _cell_length_c 16.6730 _cell_angle_alpha 90.000 _cell_angle_beta 96.735 _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 0 127.1130 0.7949 110.5637 0.0000 4 0 0 367.4102 0.9110 -330.3305 0.0000 6 0 0 276.9851 1.1744 -240.3671 0.0000 8 0 0 480.1481 3.1322 437.0012 0.0000 10 0 0 383.3092 1.4717 354.5175 0.0000 12 0 0 393.4750 3.0954 -359.2097 0.0000 14 0 0 524.1334 1.7501 -488.7047 0.0000 16 0 0 98.2262 2.0992 96.5251 0.0000 18 0 0 499.9860 2.0712 467.9738 0.0000 20 0 0 94.3719 2.4336 89.3322 0.0000 22 0 0 284.1010 5.2493 -266.4153 0.0000 24 0 0 84.3262 1.9179 -79.4112 0.0000 26 0 0 194.5288 4.4945 184.4125 0.0000 28 0 0 188.9292 3.6878 181.4902 0.0000 30 0 0 114.2137 2.2916 -108.4193 0.0000 32 0 0 200.7120 5.3201 -191.7577 0.0000 34 0 0 46.3159 7.3041 46.2691 0.0000 1 1 0 184.5968 13.2355 183.8976 0.0000 3 1 0 134.4295 1.4521 -126.0728 0.0000 5 1 0 154.2890 1.5605 -150.0417 0.0000 7 1 0 34.6919 1.5044 30.9960 0.0000 9 1 0 192.9725 1.7211 177.6760 0.0000 11 1 0 7.0674 7.7070 5.3802 0.0000 13 1 0 110.6938 2.3517 -98.2348 0.0000 15 1 0 112.7576 2.3838 -101.0801 0.0000 17 1 0 91.6946 2.1005 85.9482 0.0000 19 1 0 69.9688 2.2305 65.6363 0.0000 21 1 0 41.9364 3.3454 -38.3134 0.0000 23 1 0 83.2490 1.7296 -81.2643 0.0000 25 1 0 8.4668 11.7540 14.2125 0.0000 27 1 0 62.5969 2.2893 58.5359 0.0000 29 1 0 32.2803 14.9261 26.1487 0.0000 31 1 0 45.3415 3.6282 -46.7465 0.0000 33 1 0 17.1655 12.8338 -24.2136 0.0000 35 1 0 37.3209 12.1970 25.5358 0.0000 0 2 0 1050.0641 5.3598 -1029.8688 0.0000 2 2 0 99.7086 7.0443 -102.2891 0.0000 4 2 0 73.1736 2.6600 77.5939 0.0000 6 2 0 102.8317 2.3387 104.6790 0.0000 8 2 0 201.5199 2.5361 -199.6246 0.0000 10 2 0 186.9779 4.0636 -188.5034 0.0000 12 2 0 202.4621 2.2598 198.5737 0.0000 14 2 0 306.6761 2.1552 300.3771 0.0000 16 2 0 55.7060 1.8996 -55.1155 0.0000 18 2 0 332.0452 2.4118 -318.5733 0.0000 20 2 0 78.8404 1.8127 -78.0060 0.0000 22 2 0 183.0084 3.2635 179.4443 0.0000 24 2 0 54.9172 2.3558 53.8688 0.0000 26 2 0 141.6131 3.2118 -137.6690 0.0000 28 2 0 137.9950 3.1478 -131.6224 0.0000 30 2 0 86.1883 2.0736 83.3967 0.0000 32 2 0 147.6641 3.5750 145.4497 0.0000 34 2 0 41.6463 5.9932 -37.1482 0.0000 1 3 0 295.8836 15.9348 -304.4228 0.0000 3 3 0 211.8229 9.6585 217.0567 0.0000 5 3 0 260.0759 6.8297 267.7469 0.0000 7 3 0 80.4180 3.7418 -81.2434 0.0000 9 3 0 335.6717 2.8146 -332.5986 0.0000 11 3 0 18.5159 14.0904 15.9971 0.0000 13 3 0 225.0498 3.3654 221.2500 0.0000 15 3 0 163.0521 3.6303 161.2759 0.0000 17 3 0 210.5953 2.8931 -201.3627 0.0000 19 3 0 126.1775 2.6048 -122.7736 0.0000 21 3 0 119.2036 5.6580 113.9155 0.0000 23 3 0 168.7949 3.5253 164.8888 0.0000 25 3 0 60.6708 5.3780 -57.4788 0.0000 27 3 0 135.1149 4.1150 -131.9389 0.0000 29 3 0 35.0076 15.6255 -34.8199 0.0000 31 3 0 110.5752 2.5061 110.5112 0.0000 33 3 0 40.3542 24.7670 39.7739 0.0000 0 4 0 324.1506 3.0777 325.3690 0.0000 2 4 0 106.5610 7.2687 100.6043 0.0000 4 4 0 47.8930 1.8661 -47.0198 0.0000 6 4 0 32.5049 2.7576 -36.7909 0.0000 8 4 0 79.6832 2.1823 82.5399 0.0000 10 4 0 85.7004 1.7668 82.5708 0.0000 12 4 0 64.1613 2.4566 -66.5857 0.0000 14 4 0 113.5931 3.9305 -116.6638 0.0000 16 4 0 23.6445 9.2520 23.7339 0.0000 18 4 0 140.5878 4.6814 137.1378 0.0000 20 4 0 50.8959 4.2023 53.1420 0.0000 22 4 0 61.1972 2.3912 -60.4765 0.0000 24 4 0 35.0993 13.6903 -21.6842 0.0000 26 4 0 61.9004 2.6401 59.8317 0.0000 28 4 0 52.1548 3.7426 48.9823 0.0000 30 4 0 15.9324 20.9493 -31.7452 0.0000 32 4 0 64.8781 10.6552 -60.2268 0.0000 1 5 0 210.2854 3.3356 209.6073 0.0000 3 5 0 138.5942 6.6974 -135.8617 0.0000 5 5 0 200.4893 15.7111 -208.2435 0.0000 7 5 0 45.3034 12.4108 42.3122 0.0000 9 5 0 244.9866 6.5572 248.9462 0.0000 11 5 0 20.5639 7.6789 17.8045 0.0000 13 5 0 171.8643 7.1091 -175.9288 0.0000 15 5 0 133.7230 5.9189 -139.2602 0.0000 17 5 0 157.8852 13.8990 150.6295 0.0000 19 5 0 122.4118 3.5753 124.4197 0.0000 21 5 0 87.9946 2.1950 -87.4985 0.0000 23 5 0 148.6254 5.0484 -148.5064 0.0000 25 5 0 33.8632 17.2382 39.9715 0.0000 27 5 0 124.5689 3.2087 123.9751 0.0000 29 5 0 27.6136 21.1240 35.1534 0.0000 0 6 0 0.0000 20.4369 4.1800 0.0000 2 6 0 49.5665 2.6449 -50.7895 0.0000 4 6 0 48.9921 5.4770 -47.6213 0.0000 6 6 0 5.5327 17.2923 -32.5837 0.0000 8 6 0 15.2649 17.4211 19.1169 0.0000 10 6 0 0.0000 17.6711 18.7761 0.0000 12 6 0 16.9921 21.2842 -19.7230 0.0000 14 6 0 18.1305 18.3398 -23.8628 0.0000 16 6 0 0.0000 18.5774 -5.2878 0.0000 18 6 0 13.5577 19.1095 3.8573 0.0000 20 6 0 30.4927 17.6681 -17.2231 0.0000 22 6 0 0.0000 20.6241 -31.2050 0.0000 24 6 0 0.0000 20.6103 -9.8056 0.0000 26 6 0 0.0000 25.7776 4.3762 0.0000 28 6 0 0.0000 21.9238 14.3228 0.0000 1 7 0 102.0108 2.2453 -97.8293 0.0000 3 7 0 64.2652 2.5551 59.8074 0.0000 5 7 0 100.2156 14.5653 103.4027 0.0000 7 7 0 28.3789 7.0653 -19.3813 0.0000 9 7 0 126.1580 2.7959 -121.3159 0.0000 11 7 0 0.0000 19.3109 -14.3842 0.0000 13 7 0 89.6526 2.0605 88.5375 0.0000 15 7 0 67.2961 5.2807 66.4623 0.0000 17 7 0 71.6748 3.7663 -71.2789 0.0000 19 7 0 69.3357 2.8700 -67.2110 0.0000 21 7 0 45.6690 5.7190 42.9178 0.0000 23 7 0 74.6297 2.8754 74.4787 0.0000 0 8 0 72.4412 3.6075 -69.5335 0.0000 2 8 0 0.0000 30.6405 17.7104 0.0000 4 8 0 72.5883 2.8309 64.8778 0.0000 6 8 0 40.2749 15.1830 44.7493 0.0000 8 8 0 40.0714 5.9910 -41.1678 0.0000 10 8 0 46.1552 4.0020 -43.4462 0.0000 12 8 0 42.1922 6.0934 36.6218 0.0000 14 8 0 48.3429 14.2045 56.6704 0.0000 16 8 0 0.0000 21.6844 -0.4164 0.0000 18 8 0 38.4311 18.0895 -42.5526 0.0000 20 8 0 0.0000 26.6416 -2.2671 0.0000 1 9 0 0.0000 21.8223 25.4026 0.0000 3 9 0 30.2910 21.9168 -14.1418 0.0000 5 9 0 32.4499 23.9219 -24.6349 0.0000 7 9 0 18.9836 21.8938 7.2125 0.0000 9 9 0 29.5793 22.2247 31.5599 0.0000 11 9 0 24.4984 26.7743 2.8364 0.0000 -35 1 1 89.8981 3.5171 -92.2706 0.0000 -33 1 1 93.9063 3.1874 88.1187 0.0000 -31 1 1 168.9047 5.5898 165.5491 0.0000 -29 1 1 86.6416 2.6196 -82.3978 0.0000 -27 1 1 190.2323 5.0888 -177.5532 0.0000 -25 1 1 0.0000 20.5077 9.3850 0.0000 -23 1 1 344.8646 3.7135 330.7319 0.0000 -21 1 1 165.4717 4.2533 154.4554 0.0000 -19 1 1 268.5471 3.3853 -250.2788 0.0000 -17 1 1 266.1750 3.1701 -246.1663 0.0000 -15 1 1 342.9871 2.7806 314.6435 0.0000 -13 1 1 377.3506 2.5088 349.5376 0.0000 -11 1 1 163.6430 2.8144 -152.7450 0.0000 -9 1 1 610.3824 2.0393 -580.1077 0.0000 -7 1 1 91.0375 2.4958 84.0453 0.0000 -5 1 1 503.5210 1.6808 489.8758 0.0000 -3 1 1 189.9815 1.7691 184.7093 0.0000 -1 1 1 603.3207 4.0607 -618.5010 0.0000 1 1 1 423.9209 1.8602 -417.0731 0.0000 3 1 1 352.0494 1.6280 376.3006 0.0000 5 1 1 429.8890 1.7310 431.6520 0.0000 7 1 1 243.4859 2.0775 -232.2892 0.0000 9 1 1 488.9469 2.1054 -471.9826 0.0000 11 1 1 253.4166 2.5301 232.5247 0.0000 13 1 1 309.0800 2.6978 301.7772 0.0000 15 1 1 185.7294 3.3650 168.1555 0.0000 17 1 1 359.1695 3.0428 -332.9703 0.0000 19 1 1 244.0661 3.5401 -229.6142 0.0000 21 1 1 177.3500 4.3731 169.0778 0.0000 23 1 1 212.2224 4.2961 206.3959 0.0000 25 1 1 144.3174 4.1752 -140.7500 0.0000 27 1 1 210.1944 5.1337 -207.8513 0.0000 29 1 1 0.0000 22.4829 4.7179 0.0000 31 1 1 175.8878 5.4632 174.0124 0.0000 33 1 1 35.8642 6.9912 41.5134 0.0000 35 1 1 117.6736 3.4216 -113.6937 0.0000 -34 2 1 0.0000 25.3318 -3.9590 0.0000 -32 2 1 85.5284 3.1836 81.8588 0.0000 -30 2 1 36.7519 20.5453 38.2299 0.0000 -28 2 1 106.5415 3.2623 -102.2785 0.0000 -26 2 1 83.7294 2.4801 -80.3608 0.0000 -24 2 1 79.5926 2.3880 74.1501 0.0000 -22 2 1 148.1869 4.5312 142.2334 0.0000 -20 2 1 34.9332 4.1202 -32.5517 0.0000 -18 2 1 166.3417 4.1515 -157.9182 0.0000 -16 2 1 25.3353 15.4785 18.4464 0.0000 -14 2 1 225.8951 3.2365 212.8776 0.0000 -12 2 1 112.4308 3.1211 105.2384 0.0000 -10 2 1 259.9387 2.7460 -251.3515 0.0000 -8 2 1 178.8660 2.7741 -174.6366 0.0000 -6 2 1 170.8339 2.6552 174.1768 0.0000 -4 2 1 33.4840 2.3500 35.0742 0.0000 -2 2 1 0.0000 13.5958 -13.4598 0.0000 0 2 1 406.9096 2.1547 -424.4815 0.0000 2 2 1 131.5845 3.5695 137.7833 0.0000 4 2 1 244.2117 2.3543 265.6833 0.0000 6 2 1 49.4581 1.7948 49.0487 0.0000 8 2 1 198.5472 2.7209 -196.5529 0.0000 10 2 1 61.1713 2.2556 -66.7181 0.0000 12 2 1 134.7288 3.6634 131.7254 0.0000 14 2 1 124.5792 3.7246 118.6422 0.0000 16 2 1 66.0747 2.2101 -61.9224 0.0000 18 2 1 164.5342 4.2295 -159.5433 0.0000 20 2 1 0.0000 19.1175 -3.8468 0.0000 22 2 1 160.6971 4.7674 149.5794 0.0000 24 2 1 0.0000 20.5430 15.5668 0.0000 26 2 1 91.8733 2.7541 -87.6802 0.0000 28 2 1 70.7630 3.1625 -70.2207 0.0000 30 2 1 31.2430 24.0224 57.7516 0.0000 32 2 1 79.2589 3.3470 78.4268 0.0000 34 2 1 40.5669 6.6520 -41.1851 0.0000 -33 3 1 56.9520 4.8273 -58.1120 0.0000 -31 3 1 94.4365 2.9291 -92.2005 0.0000 -29 3 1 60.5164 3.8799 56.5544 0.0000 -27 3 1 98.5769 4.1070 98.0313 0.0000 -25 3 1 25.4206 21.2707 -30.3355 0.0000 -23 3 1 190.1712 5.1077 -189.7546 0.0000 -21 3 1 71.0826 2.5286 -71.2882 0.0000 -19 3 1 135.8799 5.2290 140.1514 0.0000 -17 3 1 112.2334 3.4396 105.8228 0.0000 -15 3 1 182.5688 3.9752 -183.1720 0.0000 -13 3 1 157.6882 4.0332 -159.3457 0.0000 -11 3 1 96.9675 3.1944 92.7076 0.0000 -9 3 1 267.6443 3.0276 260.5298 0.0000 -7 3 1 31.6242 3.3651 -29.6094 0.0000 -5 3 1 228.1235 2.8617 -230.7780 0.0000 -3 3 1 88.7827 2.6840 -81.2750 0.0000 -1 3 1 250.4499 2.7083 253.0916 0.0000 1 3 1 237.8510 3.2832 236.3513 0.0000 3 3 1 141.2458 3.8910 -159.6670 0.0000 5 3 1 209.3749 3.1027 -234.0933 0.0000 7 3 1 74.1832 2.3466 72.8891 0.0000 9 3 1 249.2337 3.1761 256.3220 0.0000 11 3 1 58.9164 2.2002 -57.0131 0.0000 13 3 1 178.1985 4.0147 -184.1636 0.0000 15 3 1 106.7776 3.5234 -102.2653 0.0000 17 3 1 186.9064 4.3501 185.4628 0.0000 19 3 1 155.6420 4.9643 154.1058 0.0000 21 3 1 84.5872 2.7190 -84.0287 0.0000 23 3 1 127.4197 3.8282 -120.0346 0.0000 25 3 1 75.8935 2.8713 77.7722 0.0000 27 3 1 129.4403 3.7526 125.6917 0.0000 29 3 1 0.0000 23.8271 -0.5488 0.0000 31 3 1 96.9259 3.3430 -98.6667 0.0000 33 3 1 9.7741 25.3179 -25.3423 0.0000 -32 4 1 113.5019 3.9450 -114.0626 0.0000 -30 4 1 43.4756 20.5693 -42.7817 0.0000 -28 4 1 146.3944 4.4289 142.6114 0.0000 -26 4 1 103.3929 3.1624 99.1096 0.0000 -24 4 1 113.1718 3.5056 -109.3188 0.0000 -22 4 1 182.6797 5.1537 -181.8404 0.0000 -20 4 1 65.3044 2.9038 65.1111 0.0000 -18 4 1 216.3786 4.5633 211.5975 0.0000 -16 4 1 17.8919 19.5506 -35.4843 0.0000 -14 4 1 290.0620 3.9592 -286.1501 0.0000 -12 4 1 116.6219 3.8269 -113.2713 0.0000 -10 4 1 315.1820 3.5387 313.2592 0.0000 -8 4 1 226.4484 3.6231 224.5674 0.0000 -6 4 1 211.6608 3.6225 -219.3560 0.0000 -4 4 1 161.4848 3.8765 -164.4724 0.0000 -2 4 1 63.7530 2.7501 68.0467 0.0000 0 4 1 450.2414 3.1561 477.0444 0.0000 2 4 1 104.3143 3.8033 -87.8271 0.0000 4 4 1 296.6958 3.6543 -363.6286 0.0000 6 4 1 104.5167 3.0553 -109.1342 0.0000 8 4 1 259.0587 3.5986 273.8784 0.0000 10 4 1 146.7621 4.4670 157.0008 0.0000 12 4 1 180.7946 4.2961 -188.5025 0.0000 14 4 1 190.2743 4.4293 -194.4603 0.0000 16 4 1 91.3726 2.4612 92.3695 0.0000 18 4 1 227.2293 4.7564 231.4089 0.0000 20 4 1 27.2173 20.6023 7.9222 0.0000 22 4 1 196.9363 5.6584 -204.1735 0.0000 24 4 1 20.8123 22.4767 -27.7374 0.0000 26 4 1 119.8894 4.4729 123.9931 0.0000 28 4 1 86.6768 3.1487 90.8096 0.0000 30 4 1 80.6618 3.4954 -79.5547 0.0000 32 4 1 98.3489 3.1809 -100.0989 0.0000 -29 5 1 0.0000 24.7599 -2.7194 0.0000 -27 5 1 35.9306 22.8560 -8.2578 0.0000 -25 5 1 38.5220 18.9795 13.2040 0.0000 -23 5 1 38.0425 19.3978 32.9106 0.0000 -21 5 1 28.1105 22.2267 25.2944 0.0000 -19 5 1 0.0000 21.1676 -2.9983 0.0000 -17 5 1 27.1187 20.7516 -8.7165 0.0000 -15 5 1 24.3241 20.1099 23.7076 0.0000 -13 5 1 7.0388 19.6812 16.3675 0.0000 -11 5 1 0.0000 19.4262 -2.9854 0.0000 -9 5 1 36.6176 4.1393 -24.1072 0.0000 -7 5 1 8.6358 18.4460 -9.9647 0.0000 -5 5 1 17.6181 18.7467 23.2730 0.0000 -3 5 1 11.0857 18.2209 1.0146 0.0000 -1 5 1 34.2838 14.3103 -19.1308 0.0000 1 5 1 43.2823 3.7724 -40.4702 0.0000 3 5 1 39.3327 21.3236 18.1892 0.0000 5 5 1 0.0000 20.2052 19.0822 0.0000 7 5 1 35.7181 14.2134 -12.5108 0.0000 9 5 1 36.7010 14.5507 -27.9435 0.0000 11 5 1 0.0000 20.2499 4.5991 0.0000 13 5 1 13.1692 11.1387 27.4978 0.0000 15 5 1 31.9766 18.6204 -6.6608 0.0000 17 5 1 0.0000 22.0148 -36.6819 0.0000 19 5 1 32.3372 21.5230 -30.0068 0.0000 21 5 1 26.1408 22.2980 6.3079 0.0000 23 5 1 22.6109 23.0642 3.3612 0.0000 25 5 1 35.6118 22.0223 -25.5724 0.0000 27 5 1 19.8847 12.7819 -20.5719 0.0000 29 5 1 0.0000 25.7915 5.6800 0.0000 -28 6 1 89.8923 3.5552 -91.5653 0.0000 -26 6 1 62.3753 4.4875 -59.8475 0.0000 -24 6 1 68.6865 3.9497 65.7509 0.0000 -22 6 1 110.5907 2.6041 106.2144 0.0000 -20 6 1 39.4806 5.8415 -41.2041 0.0000 -18 6 1 120.0841 3.7435 -113.4799 0.0000 -16 6 1 25.6180 22.1947 24.7750 0.0000 -14 6 1 154.7157 4.8369 151.5991 0.0000 -12 6 1 56.2228 3.5860 54.7427 0.0000 -10 6 1 152.9265 4.9325 -151.9030 0.0000 -8 6 1 110.3372 3.5730 -111.4074 0.0000 -6 6 1 90.7367 3.8263 94.0747 0.0000 -4 6 1 82.0351 2.6304 78.3300 0.0000 -2 6 1 34.9968 17.3535 -35.4166 0.0000 0 6 1 212.2195 4.8141 -215.4635 0.0000 2 6 1 36.9872 5.7657 33.4802 0.0000 4 6 1 174.5036 6.1363 171.2181 0.0000 6 6 1 51.8892 3.9308 61.8166 0.0000 8 6 1 121.1165 3.9450 -128.9272 0.0000 10 6 1 88.0529 2.9025 -94.1748 0.0000 12 6 1 92.9254 3.1957 98.5427 0.0000 14 6 1 102.9875 3.3312 106.5058 0.0000 16 6 1 60.8790 3.6699 -58.3528 0.0000 18 6 1 135.1856 5.1052 -139.0397 0.0000 20 6 1 0.0000 23.1750 -8.2600 0.0000 22 6 1 119.3697 4.4506 124.0119 0.0000 24 6 1 24.3824 24.7061 17.4306 0.0000 26 6 1 77.6513 3.8897 -81.9335 0.0000 -23 7 1 37.4317 24.7920 31.0294 0.0000 -21 7 1 29.3780 24.9143 8.1262 0.0000 -19 7 1 32.8692 25.2975 -42.1760 0.0000 -17 7 1 32.8081 24.5128 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