# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_lib550 _shelx_title ' lib550 in P n n m' _shelx_refln_list_code 3 _shelx_F_calc_maximum 188.44 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.7954 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' '-x-1/2, y-1/2, z-1/2' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.0996 _cell_length_b 8.4467 _cell_length_c 5.9063 _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 31.2613 0.6286 23.0758 0.0000 4 0 0 44.3294 0.6857 -38.7600 0.0000 6 0 0 76.5004 0.8091 74.2312 0.0000 8 0 0 91.4963 0.9114 92.2142 0.0000 10 0 0 0.0000 5.7230 -6.5292 0.0000 1 1 0 73.4222 0.3198 78.1758 0.0000 2 1 0 55.3441 0.4898 57.2763 0.0000 3 1 0 128.4847 0.4842 123.7805 0.0000 4 1 0 39.4064 0.7920 -35.6798 0.0000 5 1 0 82.1108 0.6841 79.4021 0.0000 6 1 0 38.6618 1.1157 -38.8807 0.0000 7 1 0 14.6246 2.7625 16.7745 0.0000 8 1 0 53.3214 1.0920 54.1351 0.0000 9 1 0 24.4969 1.9288 27.2043 0.0000 10 1 0 0.0000 5.6170 -6.1771 0.0000 0 2 0 23.9669 0.7307 22.0375 0.0000 1 2 0 84.0143 0.4272 -88.4492 0.0000 2 2 0 154.5276 0.4533 151.5444 0.0000 3 2 0 43.5783 0.6315 -46.4420 0.0000 4 2 0 45.9668 0.7373 46.1012 0.0000 5 2 0 82.7855 0.6984 78.5292 0.0000 6 2 0 57.0950 0.9389 53.3945 0.0000 7 2 0 8.4058 4.7549 15.3545 0.0000 8 2 0 31.5870 1.4156 29.2321 0.0000 9 2 0 39.5396 1.3055 -41.3358 0.0000 1 3 0 118.6593 0.4728 120.7166 0.0000 2 3 0 13.9585 1.3711 -12.3603 0.0000 3 3 0 35.9719 0.8200 35.4041 0.0000 4 3 0 8.4756 3.2104 -11.8640 0.0000 5 3 0 36.6630 1.0595 36.0965 0.0000 6 3 0 11.0374 3.5054 13.6981 0.0000 7 3 0 62.8492 0.9573 64.2748 0.0000 8 3 0 0.0000 5.3428 4.7765 0.0000 9 3 0 20.3492 2.2167 25.2894 0.0000 0 4 0 22.0733 0.9457 22.0912 0.0000 1 4 0 26.2122 0.8772 -20.3606 0.0000 2 4 0 28.8145 0.9335 31.8614 0.0000 3 4 0 7.5110 3.5644 -4.7917 0.0000 4 4 0 148.2472 0.6570 146.7460 0.0000 5 4 0 19.2926 1.9854 22.1694 0.0000 6 4 0 12.0669 3.3136 19.0408 0.0000 7 4 0 6.5897 5.1716 7.8444 0.0000 8 4 0 4.0730 5.2861 1.4552 0.0000 9 4 0 1.6910 5.2861 2.1984 0.0000 1 5 0 75.5157 0.6521 79.2551 0.0000 2 5 0 21.0387 1.4762 -17.5175 0.0000 3 5 0 23.4915 1.4137 23.6294 0.0000 4 5 0 22.6215 1.6940 24.8367 0.0000 5 5 0 36.1201 1.3578 34.8143 0.0000 6 5 0 7.2436 5.1720 10.6885 0.0000 7 5 0 41.8686 1.2542 43.3785 0.0000 8 5 0 8.7229 4.5797 7.8405 0.0000 0 6 0 15.4613 2.2286 -17.6731 0.0000 1 6 0 40.3489 1.0486 40.5712 0.0000 2 6 0 73.2586 0.8023 71.7128 0.0000 3 6 0 26.0536 1.5194 23.3989 0.0000 4 6 0 39.5407 1.1771 40.8920 0.0000 5 6 0 29.1607 1.4609 -30.4216 0.0000 6 6 0 33.0587 1.4312 35.1708 0.0000 7 6 0 9.7366 4.1030 9.0272 0.0000 8 6 0 4.8735 5.3707 2.6252 0.0000 1 7 0 12.2807 3.1499 11.2237 0.0000 2 7 0 5.9917 5.2003 -4.4205 0.0000 3 7 0 57.5412 0.9618 58.4049 0.0000 4 7 0 13.1613 2.9715 12.5150 0.0000 5 7 0 31.0267 1.6201 31.3542 0.0000 6 7 0 25.0169 1.8369 24.0179 0.0000 7 7 0 0.0000 5.4264 2.3260 0.0000 0 8 0 81.4682 0.8654 81.3455 0.0000 1 8 0 8.1257 4.5503 8.0858 0.0000 2 8 0 9.3198 3.8755 3.0946 0.0000 3 8 0 10.6456 3.7532 11.1388 0.0000 4 8 0 8.5887 4.6018 7.8491 0.0000 5 8 0 1.0645 5.2861 1.8892 0.0000 6 8 0 17.9569 2.5095 14.3359 0.0000 1 9 0 11.5427 3.5721 11.9725 0.0000 2 9 0 17.6766 2.4057 17.8830 0.0000 3 9 0 24.2485 1.9300 23.2023 0.0000 4 9 0 8.6249 4.8281 2.7760 0.0000 5 9 0 21.7629 2.0323 19.5277 0.0000 0 10 0 12.2449 3.3318 7.8180 0.0000 1 10 0 0.0000 5.4264 -3.9217 0.0000 2 10 0 28.0488 1.6841 26.1443 0.0000 3 10 0 0.0000 5.5360 1.2998 0.0000 1 0 1 93.5489 23.5055 84.4978 0.0000 3 0 1 100.6845 22.3674 -91.6446 0.0000 5 0 1 18.1761 1.2701 -18.6915 0.0000 7 0 1 27.3961 3.9268 30.1629 0.0000 9 0 1 17.4041 3.7145 20.0233 0.0000 0 1 1 88.0304 5.5764 -95.2200 0.0000 1 1 1 22.5294 0.5948 -13.8973 0.0000 2 1 1 0.0000 3.1641 4.3368 0.0000 3 1 1 59.4049 9.6171 54.4153 0.0000 4 1 1 64.7820 10.8790 61.7989 0.0000 5 1 1 64.3418 9.4048 -62.0163 0.0000 6 1 1 14.6802 1.7740 -12.9414 0.0000 7 1 1 9.9846 5.0668 13.1264 0.0000 8 1 1 24.6312 2.9459 -24.5752 0.0000 9 1 1 14.5037 4.4418 17.7297 0.0000 10 1 1 7.2214 5.5095 10.7920 0.0000 1 2 1 10.5650 7.6757 7.5289 0.0000 2 2 1 64.3775 8.9080 -65.7273 0.0000 3 2 1 5.0964 3.7579 0.1399 0.0000 4 2 1 35.8411 5.3793 37.4539 0.0000 5 2 1 20.1884 3.6244 -17.8985 0.0000 6 2 1 39.8681 5.5492 40.0376 0.0000 7 2 1 18.0872 1.5330 20.6920 0.0000 8 2 1 32.1176 2.1234 -35.0125 0.0000 9 2 1 14.2625 1.9677 -14.5907 0.0000 0 3 1 68.5368 1.9708 74.1689 0.0000 1 3 1 74.4082 5.4565 79.4004 0.0000 2 3 1 5.9805 2.4162 -6.0581 0.0000 3 3 1 16.4236 1.0702 -14.5470 0.0000 4 3 1 50.3939 5.9105 -50.5258 0.0000 5 3 1 15.2165 2.4602 -18.1060 0.0000 6 3 1 18.2648 1.5803 14.8314 0.0000 7 3 1 15.9373 1.6843 -13.3448 0.0000 8 3 1 18.0682 1.9654 18.8218 0.0000 9 3 1 30.0058 2.4555 31.6047 0.0000 1 4 1 50.6679 3.0563 -53.8124 0.0000 2 4 1 3.6244 3.4646 -4.1771 0.0000 3 4 1 48.2922 3.7645 50.7383 0.0000 4 4 1 7.5688 3.2436 0.8941 0.0000 5 4 1 37.4688 4.6184 36.8195 0.0000 6 4 1 0.0000 5.2290 3.4395 0.0000 7 4 1 49.9250 5.6771 -51.2296 0.0000 8 4 1 5.2899 4.4416 -1.6888 0.0000 9 4 1 12.1264 2.4450 10.6903 0.0000 0 5 1 50.6456 0.5508 49.6874 0.0000 1 5 1 57.8886 4.0352 -60.1375 0.0000 2 5 1 4.9334 3.8426 -3.3851 0.0000 3 5 1 10.8981 2.2061 11.5219 0.0000 4 5 1 37.0339 2.7304 -35.6499 0.0000 5 5 1 10.1637 2.7500 11.8840 0.0000 6 5 1 0.0000 6.3335 4.5693 0.0000 7 5 1 11.1386 2.4948 9.9579 0.0000 8 5 1 18.6369 1.5892 18.7102 0.0000 1 6 1 14.6571 1.7190 -7.4459 0.0000 2 6 1 28.5357 1.5678 28.7658 0.0000 3 6 1 12.2880 2.2127 10.4292 0.0000 4 6 1 17.6471 5.1684 -15.4655 0.0000 5 6 1 9.4349 2.7049 -6.3577 0.0000 6 6 1 19.0372 3.0273 -19.5895 0.0000 7 6 1 11.0340 4.0444 9.8190 0.0000 8 6 1 18.7582 2.5729 18.2608 0.0000 0 7 1 27.6334 1.0517 -28.3192 0.0000 1 7 1 7.0243 3.7862 8.5993 0.0000 2 7 1 4.3290 5.4679 4.4480 0.0000 3 7 1 22.8450 1.2645 -24.5841 0.0000 4 7 1 20.5551 1.9037 19.5112 0.0000 5 7 1 31.1509 3.1235 29.1683 0.0000 6 7 1 10.1429 2.7641 -5.8648 0.0000 7 7 1 8.9688 3.1327 -8.7091 0.0000 1 8 1 18.5093 1.5412 18.1997 0.0000 2 8 1 3.2948 4.3107 2.7333 0.0000 3 8 1 21.5321 1.4317 -22.7186 0.0000 4 8 1 4.2298 4.4090 -1.5768 0.0000 5 8 1 0.0000 4.4628 -0.8735 0.0000 6 8 1 0.0000 5.6701 -2.3291 0.0000 0 9 1 21.1020 1.4674 -17.2230 0.0000 1 9 1 9.3281 2.9442 -6.3940 0.0000 2 9 1 2.2539 5.3003 0.1392 0.0000 3 9 1 15.4784 2.0394 17.3866 0.0000 4 9 1 18.5538 1.6842 15.4390 0.0000 5 9 1 19.5908 1.7343 -19.6392 0.0000 1 10 1 0.0000 4.9485 1.5873 0.0000 2 10 1 9.6322 5.6250 -6.0162 0.0000 3 10 1 2.2293 7.0090 1.5383 0.0000 0 0 2 65.9412 3.7241 64.1178 0.0000 2 0 2 132.3894 34.1227 -119.1707 0.0000 4 0 2 148.7901 35.5883 -130.8692 0.0000 6 0 2 65.9375 13.0888 -61.5828 0.0000 8 0 2 24.2250 3.7759 22.3500 0.0000 1 1 2 125.2197 25.3092 -118.0562 0.0000 2 1 2 25.9146 6.1936 -18.3868 0.0000 3 1 2 53.0818 12.4782 -44.8284 0.0000 4 1 2 12.1143 3.6663 7.7292 0.0000 5 1 2 54.3405 11.6602 -49.3747 0.0000 6 1 2 38.2324 7.1940 -33.8831 0.0000 7 1 2 61.7342 11.7271 -61.7836 0.0000 8 1 2 30.1592 6.4511 27.7647 0.0000 9 1 2 22.8874 3.6436 -23.7051 0.0000 0 2 2 72.9699 5.5387 -75.3276 0.0000 1 2 2 84.2685 15.4270 -83.6911 0.0000 2 2 2 64.1078 13.3601 -59.4195 0.0000 3 2 2 45.7473 9.6923 -44.1671 0.0000 4 2 2 118.0831 26.2534 -112.8275 0.0000 5 2 2 64.5524 12.7849 61.1787 0.0000 6 2 2 14.2023 3.3235 -15.4336 0.0000 7 2 2 0.0000 4.4447 2.6910 0.0000 8 2 2 38.1874 6.1807 -37.9607 0.0000 9 2 2 41.8029 6.9944 -40.9291 0.0000 1 3 2 39.4316 5.0983 -42.4093 0.0000 2 3 2 32.5678 5.3124 34.4440 0.0000 3 3 2 107.9612 22.4316 -105.1187 0.0000 4 3 2 51.7855 9.9935 -49.0681 0.0000 5 3 2 60.5502 10.9925 -57.4667 0.0000 6 3 2 0.0000 4.4263 -3.1924 0.0000 7 3 2 11.1855 2.9640 -10.7449 0.0000 8 3 2 5.2175 4.5268 5.7053 0.0000 9 3 2 24.3750 3.9364 -24.7165 0.0000 0 4 2 144.4302 9.9555 -146.8081 0.0000 1 4 2 7.7643 2.4469 -8.6322 0.0000 2 4 2 71.9622 8.9095 -74.3075 0.0000 3 4 2 19.3501 1.8575 -17.1580 0.0000 4 4 2 48.0071 8.1092 47.2463 0.0000 5 4 2 8.9384 3.0113 1.3356 0.0000 6 4 2 75.9933 13.0257 -73.7572 0.0000 7 4 2 0.0000 7.3745 0.1403 0.0000 8 4 2 42.9988 6.4571 -43.7744 0.0000 9 4 2 8.0489 4.8053 -10.9046 0.0000 1 5 2 40.4130 3.7281 -40.3413 0.0000 2 5 2 49.2795 6.5570 -49.7196 0.0000 3 5 2 56.5942 8.0029 -57.5441 0.0000 4 5 2 25.2713 2.5020 25.9351 0.0000 5 5 2 43.5278 4.5548 -44.6154 0.0000 6 5 2 0.0000 6.4741 -1.0711 0.0000 7 5 2 11.8189 2.4862 -13.1299 0.0000 8 5 2 14.2961 2.0661 -14.2414 0.0000 0 6 2 68.4895 2.6494 -74.9897 0.0000 1 6 2 21.3987 3.2616 21.9305 0.0000 2 6 2 24.1800 2.4021 -21.0950 0.0000 3 6 2 11.3544 2.4319 13.3327 0.0000 4 6 2 41.8079 5.4268 -40.7087 0.0000 5 6 2 37.5886 5.3977 -34.5816 0.0000 6 6 2 8.3408 3.4384 -6.9696 0.0000 7 6 2 10.4725 4.4645 -11.3723 0.0000 1 7 2 46.5118 5.2221 -47.3531 0.0000 2 7 2 1.4917 4.8875 2.6495 0.0000 3 7 2 9.9717 2.7569 -11.5725 0.0000 4 7 2 12.9873 3.1579 -8.8546 0.0000 5 7 2 11.9255 2.4551 -12.8867 0.0000 6 7 2 8.6088 3.2610 5.9806 0.0000 7 7 2 34.1526 4.0088 -31.5854 0.0000 0 8 2 14.3578 2.0877 15.0510 0.0000 1 8 2 10.7610 3.3968 10.3034 0.0000 2 8 2 40.4320 2.4792 -39.0278 0.0000 3 8 2 6.5598 4.2531 1.0758 0.0000 4 8 2 28.1372 2.7070 -24.0702 0.0000 5 8 2 12.9876 2.2454 -12.2194 0.0000 6 8 2 25.0091 5.0015 -24.0733 0.0000 1 9 2 26.1560 1.8952 -24.2273 0.0000 2 9 2 8.2115 5.9923 5.6436 0.0000 3 9 2 6.9504 6.5322 -6.1293 0.0000 4 9 2 0.0000 4.9788 -1.4993 0.0000 0 10 2 15.2501 1.9611 -13.7179 0.0000 1 10 2 14.7042 5.3469 -8.4632 0.0000 2 10 2 1.3111 5.6168 -0.6095 0.0000 1 0 3 68.4775 11.8285 68.7056 0.0000 3 0 3 94.3671 24.4812 -85.1017 0.0000 5 0 3 12.0471 2.9277 -4.6871 0.0000 7 0 3 27.4710 6.5951 28.0362 0.0000 9 0 3 11.4843 2.8432 11.2389 0.0000 0 1 3 51.0149 5.3392 -53.4308 0.0000 1 1 3 19.1161 5.2965 15.8448 0.0000 2 1 3 3.0934 3.7551 3.7148 0.0000 3 1 3 53.1517 13.6832 46.2188 0.0000 4 1 3 45.1843 11.2916 40.0739 0.0000 5 1 3 70.9529 18.1181 -61.5418 0.0000 6 1 3 4.5837 5.0244 -9.3606 0.0000 7 1 3 14.4240 4.8935 16.2916 0.0000 8 1 3 19.0303 5.0500 -17.8775 0.0000 9 1 3 22.4815 8.4999 14.5941 0.0000 1 2 3 13.0588 1.5573 -10.0332 0.0000 2 2 3 48.0628 10.7573 -47.9428 0.0000 3 2 3 28.1825 5.3168 22.0743 0.0000 4 2 3 23.7694 6.7774 22.0781 0.0000 5 2 3 20.1478 3.8631 -17.6496 0.0000 6 2 3 31.9570 8.3927 31.0867 0.0000 7 2 3 11.1151 2.7378 10.9149 0.0000 8 2 3 24.7170 5.3023 -24.4082 0.0000 9 2 3 7.6479 4.3629 -8.0779 0.0000 0 3 3 43.5086 4.1079 43.1439 0.0000 1 3 3 37.8764 5.3861 40.6398 0.0000 2 3 3 6.4349 3.7132 -2.4384 0.0000 3 3 3 18.9042 1.6422 -15.1613 0.0000 4 3 3 39.4691 6.8173 -33.2746 0.0000 5 3 3 0.0000 6.2739 2.2856 0.0000 6 3 3 10.9246 3.8517 9.9963 0.0000 7 3 3 18.8475 3.7112 -16.8827 0.0000 8 3 3 14.8543 4.5793 15.1058 0.0000 1 4 3 25.0641 1.0749 -24.6853 0.0000 2 4 3 7.1150 3.5837 -6.2596 0.0000 3 4 3 18.6016 3.7398 20.2182 0.0000 4 4 3 0.0000 4.5119 3.5731 0.0000 5 4 3 29.7667 6.3960 29.2512 0.0000 6 4 3 2.2604 4.4637 2.1240 0.0000 7 4 3 35.4420 6.0659 -34.6628 0.0000 8 4 3 0.0000 4.6048 -2.2602 0.0000 0 5 3 36.2566 5.2373 36.0937 0.0000 1 5 3 37.7073 4.8208 -36.3669 0.0000 2 5 3 10.1283 2.7011 -4.9084 0.0000 3 5 3 10.9509 4.1150 12.8886 0.0000 4 5 3 16.9110 2.5923 -24.1600 0.0000 5 5 3 0.0000 4.4355 -1.3373 0.0000 6 5 3 8.2753 4.8528 6.1866 0.0000 7 5 3 14.5151 5.3444 12.3794 0.0000 1 6 3 10.2247 2.6441 -10.6932 0.0000 2 6 3 24.1487 2.9875 24.4163 0.0000 3 6 3 13.6016 2.2667 16.8763 0.0000 4 6 3 14.2864 1.9041 -13.1783 0.0000 5 6 3 9.2595 3.4651 -7.0105 0.0000 6 6 3 14.6262 5.4934 -14.2669 0.0000 7 6 3 5.8888 4.6710 4.7822 0.0000 0 7 3 25.1496 2.9016 -22.9003 0.0000 1 7 3 7.2002 3.6634 3.4586 0.0000 2 7 3 8.2638 3.3515 5.3623 0.0000 3 7 3 22.7998 5.6634 -22.4587 0.0000 4 7 3 18.7852 3.7908 14.8496 0.0000 5 7 3 29.2082 5.3268 27.8344 0.0000 6 7 3 2.9443 4.5784 -6.4019 0.0000 1 8 3 16.8272 1.7224 15.6349 0.0000 2 8 3 2.4458 4.9637 1.2611 0.0000 3 8 3 22.0540 2.6230 -21.0216 0.0000 4 8 3 6.1148 4.3975 0.7851 0.0000 5 8 3 0.0000 5.7880 1.3836 0.0000 0 9 3 14.9471 6.9381 -10.3988 0.0000 1 9 3 0.0000 4.4833 -3.6589 0.0000 2 9 3 3.6392 4.5125 -0.7512 0.0000 3 9 3 17.2386 1.8366 15.9022 0.0000 0 0 4 191.1613 22.0191 188.2614 0.0000 2 0 4 25.5968 5.4472 23.3565 0.0000 4 0 4 15.1977 3.0625 10.3577 0.0000 6 0 4 47.0256 9.6918 42.7208 0.0000 8 0 4 61.6336 15.1370 59.9916 0.0000 1 1 4 53.5438 9.0002 52.5578 0.0000 2 1 4 19.1095 3.8633 19.9864 0.0000 3 1 4 76.3268 19.1603 72.3199 0.0000 4 1 4 11.0522 2.6202 -6.8566 0.0000 5 1 4 52.3974 13.4634 48.1620 0.0000 6 1 4 24.6534 4.4437 -21.9912 0.0000 7 1 4 19.1571 4.7390 17.5102 0.0000 8 1 4 32.3011 5.2597 30.5340 0.0000 0 2 4 29.0441 2.4081 32.0670 0.0000 1 2 4 44.5735 7.7655 -42.6957 0.0000 2 2 4 93.9771 19.3173 87.4219 0.0000 3 2 4 26.9285 3.6363 -24.8786 0.0000 4 2 4 27.6646 1.6155 23.8222 0.0000 5 2 4 46.9545 11.8068 41.7506 0.0000 6 2 4 48.4322 11.8508 44.5172 0.0000 7 2 4 10.3645 5.6594 11.7388 0.0000 8 2 4 19.8235 3.9051 21.3877 0.0000 1 3 4 71.6319 11.4310 69.1384 0.0000 2 3 4 11.8000 2.4653 8.2843 0.0000 3 3 4 30.9076 8.6149 29.4644 0.0000 4 3 4 8.0643 3.6737 -9.9273 0.0000 5 3 4 33.0270 6.7260 30.4818 0.0000 6 3 4 14.3449 2.2075 10.3021 0.0000 7 3 4 46.5072 11.2021 42.2523 0.0000 8 3 4 4.3132 6.2738 1.2970 0.0000 0 4 4 25.8959 1.7185 26.9560 0.0000 1 4 4 8.3047 3.6325 -8.9881 0.0000 2 4 4 22.7983 4.8355 23.7003 0.0000 3 4 4 0.0000 4.8875 -3.0037 0.0000 4 4 4 98.8419 23.8638 91.8475 0.0000 5 4 4 12.6813 6.0509 13.6369 0.0000 6 4 4 11.8743 2.5794 10.5708 0.0000 7 4 4 9.5472 3.7167 6.6318 0.0000 1 5 4 46.1055 9.0924 46.7012 0.0000 2 5 4 17.3276 7.4598 -15.4577 0.0000 3 5 4 24.6636 3.4075 23.1378 0.0000 4 5 4 22.3071 4.8424 18.1460 0.0000 5 5 4 29.6459 5.8661 27.9323 0.0000 6 5 4 8.5790 3.5824 6.5277 0.0000 7 5 4 28.1652 5.5621 29.0015 0.0000 0 6 4 7.3162 3.9969 -3.9105 0.0000 1 6 4 23.7401 2.9661 22.1876 0.0000 2 6 4 50.0709 9.5051 49.6397 0.0000 3 6 4 20.2275 4.6560 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