# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_cupo1 _shelx_title ' cupo1 in P n n m' _shelx_refln_list_code 3 _shelx_F_calc_maximum 216.39 _exptl_crystal_F_000 495.61 _reflns_d_resolution_high 0.5746 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 8.0614 _cell_length_b 8.3972 _cell_length_c 5.8870 _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 23.4235 0.5273 20.4879 0.0000 4 0 0 44.2909 0.5792 -44.6248 0.0000 6 0 0 86.1141 1.0797 85.3272 0.0000 8 0 0 121.6224 1.9229 118.8021 0.0000 10 0 0 6.5959 1.0428 -7.4802 0.0000 12 0 0 9.8684 0.6624 9.8132 0.0000 1 1 0 78.9072 1.3185 82.5955 0.0000 2 1 0 61.4167 0.5258 60.7179 0.0000 3 1 0 123.5808 1.2076 123.1335 0.0000 4 1 0 37.6813 0.3544 -37.4450 0.0000 5 1 0 89.8715 0.7901 88.8606 0.0000 6 1 0 44.9881 0.3966 -45.0837 0.0000 7 1 0 27.4517 0.3088 27.8617 0.0000 8 1 0 58.8749 0.6656 58.7552 0.0000 9 1 0 38.4882 0.5853 38.6041 0.0000 10 1 0 9.2257 0.4832 -9.5459 0.0000 11 1 0 43.2418 0.7190 42.9695 0.0000 12 1 0 7.9881 0.5051 -7.9359 0.0000 13 1 0 14.8999 0.6136 14.3417 0.0000 0 2 0 21.7241 0.3175 16.3068 0.0000 1 2 0 95.9591 1.2183 -95.5526 0.0000 2 2 0 154.3738 2.9005 159.8124 0.0000 3 2 0 51.0393 0.4620 -51.2106 0.0000 4 2 0 54.0371 0.4943 54.9421 0.0000 5 2 0 85.1350 0.8227 84.1964 0.0000 6 2 0 66.0138 0.6570 65.3316 0.0000 7 2 0 17.5604 0.2492 17.5940 0.0000 8 2 0 37.1164 0.4318 36.6469 0.0000 9 2 0 53.5289 0.5714 -53.9066 0.0000 10 2 0 47.9938 0.5362 48.2300 0.0000 11 2 0 5.1642 0.5291 4.5314 0.0000 12 2 0 12.2690 0.4793 12.1965 0.0000 13 2 0 37.3835 0.5592 37.1725 0.0000 1 3 0 133.5800 1.0682 132.9019 0.0000 2 3 0 23.2581 0.2228 -25.7065 0.0000 3 3 0 40.9722 0.4180 40.8864 0.0000 4 3 0 10.1236 0.4104 -10.8572 0.0000 5 3 0 42.0483 0.4016 42.2299 0.0000 6 3 0 12.7002 0.3792 13.1614 0.0000 7 3 0 82.8732 0.7920 81.2877 0.0000 8 3 0 2.1326 0.5769 -2.4737 0.0000 9 3 0 40.2916 0.4676 40.1382 0.0000 10 3 0 30.2423 0.4091 30.3203 0.0000 11 3 0 7.6999 0.4784 7.6123 0.0000 12 3 0 26.8585 0.5562 -26.7504 0.0000 13 3 0 25.8254 0.4898 25.2829 0.0000 0 4 0 24.8900 0.3655 25.4213 0.0000 1 4 0 22.8995 0.1977 -22.3598 0.0000 2 4 0 40.1036 0.3502 40.3525 0.0000 3 4 0 7.5906 0.1882 -7.3187 0.0000 4 4 0 173.0095 1.5768 173.3890 0.0000 5 4 0 22.2278 0.4469 21.5965 0.0000 6 4 0 25.2396 0.3227 25.7610 0.0000 7 4 0 4.7733 0.6788 3.6623 0.0000 8 4 0 6.4154 0.8464 6.0670 0.0000 9 4 0 2.5604 0.5669 -2.0508 0.0000 10 4 0 35.1794 0.4518 35.3945 0.0000 11 4 0 3.1734 0.7258 2.5318 0.0000 12 4 0 51.0287 0.9064 50.3036 0.0000 13 4 0 7.7253 0.5731 7.4538 0.0000 1 5 0 102.9392 0.7878 101.3744 0.0000 2 5 0 25.8911 0.2482 -27.1947 0.0000 3 5 0 30.3770 0.3047 30.4153 0.0000 4 5 0 19.9184 0.3502 20.8280 0.0000 5 5 0 45.6660 0.4416 45.8668 0.0000 6 5 0 14.4699 0.3802 14.9859 0.0000 7 5 0 61.7607 0.6340 61.6786 0.0000 8 5 0 8.7742 0.2742 8.1615 0.0000 9 5 0 28.3539 0.3896 28.6776 0.0000 10 5 0 27.9968 0.4499 -28.6320 0.0000 11 5 0 15.0332 0.3760 15.1433 0.0000 12 5 0 31.9909 0.5112 32.5336 0.0000 13 5 0 26.8695 0.7107 26.2102 0.0000 0 6 0 15.2992 0.2478 -13.7950 0.0000 1 6 0 56.3883 0.4782 54.9761 0.0000 2 6 0 97.3873 0.8582 95.0976 0.0000 3 6 0 31.0158 0.3549 30.6502 0.0000 4 6 0 58.8476 0.5904 57.9050 0.0000 5 6 0 51.6236 0.7586 -52.0554 0.0000 6 6 0 49.3536 0.5182 50.3000 0.0000 7 6 0 4.7823 0.3483 4.9264 0.0000 8 6 0 8.8796 0.2966 9.7149 0.0000 9 6 0 41.3678 0.4840 41.7494 0.0000 10 6 0 39.1376 0.6520 38.7769 0.0000 11 6 0 0.0527 1.3336 -0.0042 0.0000 12 6 0 20.3242 0.4716 19.6960 0.0000 1 7 0 15.9667 0.2196 15.1548 0.0000 2 7 0 18.9497 0.2617 -18.2514 0.0000 3 7 0 94.3454 0.8373 93.4869 0.0000 4 7 0 17.0335 0.2846 16.7490 0.0000 5 7 0 53.5667 0.8410 53.9349 0.0000 6 7 0 32.0286 0.6468 31.6417 0.0000 7 7 0 4.1304 0.4565 3.1446 0.0000 8 7 0 32.8178 0.3748 -33.9071 0.0000 9 7 0 25.9961 0.3841 26.5253 0.0000 10 7 0 14.6914 0.3938 15.2625 0.0000 11 7 0 38.4757 0.6547 38.6665 0.0000 12 7 0 13.9504 1.1464 13.1733 0.0000 0 8 0 137.4098 1.6740 135.4884 0.0000 1 8 0 6.9599 0.2467 6.1056 0.0000 2 8 0 10.8649 0.4188 11.1122 0.0000 3 8 0 9.4684 0.2286 8.5938 0.0000 4 8 0 7.7929 0.8826 6.7129 0.0000 5 8 0 1.6991 0.5843 2.0878 0.0000 6 8 0 35.5774 0.4187 35.8794 0.0000 7 8 0 5.1503 0.3740 -5.0684 0.0000 8 8 0 63.4181 0.6092 63.6745 0.0000 9 8 0 16.0028 0.4928 15.3970 0.0000 10 8 0 2.9115 0.7498 -2.2030 0.0000 11 8 0 10.0237 0.5950 10.4071 0.0000 1 9 0 22.7545 0.2858 23.1030 0.0000 2 9 0 39.1500 0.4746 39.4441 0.0000 3 9 0 49.1332 0.5792 47.5968 0.0000 4 9 0 3.1571 0.3763 -3.4380 0.0000 5 9 0 44.3013 0.6260 43.6758 0.0000 6 9 0 32.0777 0.4477 -33.1180 0.0000 7 9 0 11.7495 0.4289 12.5906 0.0000 8 9 0 36.5235 0.4558 36.9876 0.0000 9 9 0 16.9848 0.4196 17.2749 0.0000 10 9 0 7.6314 0.5315 8.2587 0.0000 0 10 0 20.4059 0.4686 19.3236 0.0000 1 10 0 14.3601 0.3446 -15.1494 0.0000 2 10 0 52.7351 0.6104 52.0302 0.0000 3 10 0 5.0387 0.3717 -5.0829 0.0000 4 10 0 4.1656 0.4789 4.8302 0.0000 5 10 0 21.8468 0.4341 21.3442 0.0000 6 10 0 29.8172 0.4418 29.8251 0.0000 7 10 0 12.0351 0.5361 11.6036 0.0000 8 10 0 21.2872 0.3778 20.4431 0.0000 9 10 0 16.5704 0.4336 -16.5502 0.0000 10 10 0 27.8599 0.8723 28.1873 0.0000 1 11 0 41.8402 0.7677 42.3347 0.0000 2 11 0 12.2262 0.4973 11.3038 0.0000 3 11 0 8.7704 0.4500 7.9427 0.0000 4 11 0 9.6264 0.5442 -8.9204 0.0000 5 11 0 9.0134 0.5940 8.3088 0.0000 6 11 0 6.5233 0.4836 6.6483 0.0000 7 11 0 37.8507 0.4775 38.2414 0.0000 8 11 0 6.1026 0.4951 5.5062 0.0000 0 12 0 19.1381 0.7569 18.9263 0.0000 1 12 0 4.7259 0.5595 -4.0394 0.0000 2 12 0 8.0872 0.4933 8.5285 0.0000 3 12 0 4.1084 2.2279 -1.4003 0.0000 4 12 0 47.4599 0.9127 47.3152 0.0000 5 12 0 13.4607 0.6995 12.6431 0.0000 6 12 0 6.7220 0.5075 6.1447 0.0000 7 12 0 1.0282 1.5038 2.0409 0.0000 1 13 0 32.9873 0.5144 32.8649 0.0000 2 13 0 16.6880 0.6571 -17.3003 0.0000 3 13 0 0.4692 1.2791 -0.2986 0.0000 4 13 0 10.9463 0.6233 10.8970 0.0000 5 13 0 10.8603 0.8332 10.7445 0.0000 0 14 0 4.7839 0.9145 -3.9847 0.0000 1 14 0 9.7172 0.4782 9.3398 0.0000 2 14 0 25.4902 0.5270 24.7094 0.0000 3 14 0 6.7682 1.1901 6.1120 0.0000 1 0 1 86.7044 1.3878 88.8442 0.0000 3 0 1 92.0204 0.7547 -91.9960 0.0000 5 0 1 20.6595 0.2203 -20.6480 0.0000 7 0 1 35.4715 0.4059 34.3703 0.0000 9 0 1 24.3815 0.3631 24.4502 0.0000 11 0 1 46.2744 0.5371 -46.1003 0.0000 13 0 1 20.6775 0.5480 20.6146 0.0000 0 1 1 97.6828 0.8626 -100.0839 0.0000 1 1 1 13.6443 0.1015 -16.1204 0.0000 2 1 1 3.2928 0.4987 2.7543 0.0000 3 1 1 58.5498 0.3397 58.6146 0.0000 4 1 1 67.0158 0.3693 66.7049 0.0000 5 1 1 67.9840 0.4157 -67.5005 0.0000 6 1 1 11.5988 0.1451 -11.9461 0.0000 7 1 1 12.2780 0.2092 13.1318 0.0000 8 1 1 29.8656 0.2515 -29.7193 0.0000 9 1 1 17.9658 0.2173 18.2120 0.0000 10 1 1 12.1954 0.2450 12.4086 0.0000 11 1 1 4.5221 0.3698 4.1824 0.0000 12 1 1 12.1495 0.2980 11.9601 0.0000 13 1 1 21.8042 0.3323 -22.1663 0.0000 1 2 1 9.4652 0.1009 10.2399 0.0000 2 2 1 68.3296 0.3990 -67.0693 0.0000 3 2 1 1.7067 0.3579 -1.3745 0.0000 4 2 1 39.1600 0.2284 39.5119 0.0000 5 2 1 16.7727 0.1432 -16.9547 0.0000 6 2 1 45.9652 0.2882 45.3858 0.0000 7 2 1 22.8463 0.1826 22.9352 0.0000 8 2 1 39.6013 0.3003 -39.6149 0.0000 9 2 1 18.8296 0.2312 -19.1890 0.0000 10 2 1 21.9477 0.2717 -22.3927 0.0000 11 2 1 14.2005 0.2709 14.3740 0.0000 12 2 1 31.5357 0.3366 31.8739 0.0000 13 2 1 11.3403 0.3509 -10.8956 0.0000 0 3 1 85.3765 0.6996 86.8805 0.0000 1 3 1 85.2936 0.4738 83.6719 0.0000 2 3 1 5.1122 0.1177 -5.2817 0.0000 3 3 1 14.8243 0.1266 -14.6433 0.0000 4 3 1 60.3907 0.3365 -60.7766 0.0000 5 3 1 19.6465 0.1523 -19.6302 0.0000 6 3 1 16.7844 0.1550 17.0229 0.0000 7 3 1 19.6777 0.1830 -20.0193 0.0000 8 3 1 27.1767 0.2545 27.5190 0.0000 9 3 1 42.3959 0.3605 41.9928 0.0000 10 3 1 14.2657 0.2564 -14.6559 0.0000 11 3 1 10.1473 0.3474 -10.3186 0.0000 12 3 1 10.9942 0.3097 -11.0382 0.0000 13 3 1 16.8334 0.3125 -16.7119 0.0000 1 4 1 64.1225 0.3754 -63.3792 0.0000 2 4 1 0.8832 0.2985 -0.6275 0.0000 3 4 1 62.8038 0.3998 61.9403 0.0000 4 4 1 2.8012 0.2363 1.8261 0.0000 5 4 1 42.7858 0.2607 42.9318 0.0000 6 4 1 3.3654 0.4017 1.4569 0.0000 7 4 1 64.1504 0.4220 -63.8160 0.0000 8 4 1 3.9672 0.2785 -3.5307 0.0000 9 4 1 13.9461 0.2386 14.2529 0.0000 10 4 1 1.5414 0.7274 -0.6851 0.0000 11 4 1 11.9389 0.2915 12.1395 0.0000 12 4 1 3.4003 0.5174 2.7001 0.0000 13 4 1 3.4311 0.6108 3.4293 0.0000 0 5 1 65.2258 0.6407 64.2000 0.0000 1 5 1 75.7722 0.4553 -75.5629 0.0000 2 5 1 3.5774 0.1359 -3.9420 0.0000 3 5 1 7.6549 0.1174 6.9115 0.0000 4 5 1 47.1642 0.3003 -46.2879 0.0000 5 5 1 18.8538 0.1629 20.0129 0.0000 6 5 1 6.2563 0.1858 6.3407 0.0000 7 5 1 18.2095 0.2396 18.3258 0.0000 8 5 1 27.2577 0.2463 27.4574 0.0000 9 5 1 39.1098 0.3448 -39.8065 0.0000 10 5 1 9.4497 0.2804 -9.5267 0.0000 11 5 1 11.0006 0.2928 11.3627 0.0000 12 5 1 10.7127 0.3449 -10.6402 0.0000 1 6 1 5.6273 0.1196 -5.2017 0.0000 2 6 1 42.1481 0.2610 41.8138 0.0000 3 6 1 9.4651 0.1663 9.1703 0.0000 4 6 1 19.7349 0.1823 -20.1049 0.0000 5 6 1 8.2620 0.1756 -9.1932 0.0000 6 6 1 30.2834 0.2384 -30.9093 0.0000 7 6 1 13.4128 0.1833 14.5910 0.0000 8 6 1 26.7474 0.2480 27.3275 0.0000 9 6 1 16.0230 0.2569 -16.3302 0.0000 10 6 1 16.3990 0.2920 16.4342 0.0000 11 6 1 14.0134 0.3119 13.6083 0.0000 12 6 1 23.0842 0.3641 -23.3134 0.0000 0 7 1 45.1108 0.4193 -45.7771 0.0000 1 7 1 4.2944 0.1899 4.5367 0.0000 2 7 1 7.0382 0.1361 7.5959 0.0000 3 7 1 35.5718 0.2581 -35.5523 0.0000 4 7 1 33.2576 0.2973 34.1498 0.0000 5 7 1 45.8757 0.4529 44.7462 0.0000 6 7 1 9.9925 0.2169 -10.6445 0.0000 7 7 1 10.1625 0.2460 -10.5173 0.0000 8 7 1 21.2610 0.2430 -22.0701 0.0000 9 7 1 13.4265 0.3461 -13.1471 0.0000 10 7 1 14.5841 0.2968 15.1059 0.0000 11 7 1 3.6581 0.5780 -3.5915 0.0000 12 7 1 8.5080 0.6311 8.4174 0.0000 1 8 1 31.6719 0.2280 31.7375 0.0000 2 8 1 1.3804 0.3452 -1.0140 0.0000 3 8 1 37.5562 0.3302 -38.3483 0.0000 4 8 1 4.2049 0.2212 -4.2158 0.0000 5 8 1 6.1292 0.2420 -6.0714 0.0000 6 8 1 1.4610 0.5218 1.7633 0.0000 7 8 1 12.3259 0.2269 12.6999 0.0000 8 8 1 4.1344 0.3530 3.7084 0.0000 9 8 1 16.2618 0.2823 16.6364 0.0000 10 8 1 1.1755 1.0737 0.1141 0.0000 11 8 1 27.4864 0.4014 -27.3270 0.0000 0 9 1 36.9555 0.6340 -36.6469 0.0000 1 9 1 1.8483 0.3706 -1.5193 0.0000 2 9 1 1.6730 0.3518 1.0285 0.0000 3 9 1 29.9678 0.2574 30.4213 0.0000 4 9 1 34.1721 0.2850 33.8923 0.0000 5 9 1 36.7676 0.3353 -37.3361 0.0000 6 9 1 8.6258 0.2260 -8.2016 0.0000 7 9 1 8.7087 0.2542 8.9267 0.0000 8 9 1 17.6985 0.2638 -17.1475 0.0000 9 9 1 10.6681 0.3614 11.0591 0.0000 10 9 1 6.5163 0.4709 6.1746 0.0000 1 10 1 2.0819 0.3566 0.9403 0.0000 2 10 1 21.8702 0.2281 -22.2725 0.0000 3 10 1 2.8446 0.3378 3.4726 0.0000 4 10 1 12.2719 0.3215 12.2407 0.0000 5 10 1 10.2714 0.2868 -10.0998 0.0000 6 10 1 15.4164 0.2872 15.5146 0.0000 7 10 1 11.4014 0.3263 10.7609 0.0000 8 10 1 15.3137 0.3395 -15.6104 0.0000 9 10 1 9.8650 0.4250 -9.4941 0.0000 10 10 1 10.9362 1.1038 -10.1704 0.0000 0 11 1 19.4606 0.3555 20.1262 0.0000 1 11 1 32.3468 0.3150 32.4104 0.0000 2 11 1 2.1728 0.4891 -1.9192 0.0000 3 11 1 6.1982 0.2840 -6.6277 0.0000 4 11 1 19.4837 0.3371 -20.0419 0.0000 5 11 1 7.8612 0.3393 -7.3634 0.0000 6 11 1 10.6283 0.3327 11.1161 0.0000 7 11 1 10.3560 0.3501 -9.9947 0.0000 8 11 1 9.4636 0.3505 9.5662 0.0000 9 11 1 23.8825 0.6282 23.9599 0.0000 1 12 1 13.6627 0.4117 -14.0587 0.0000 2 12 1 5.2462 0.3747 6.0303 0.0000 3 12 1 13.4977 0.3667 13.6324 0.0000 4 12 1 0.6362 1.0550 0.0705 0.0000 5 12 1 15.8396 0.3567 15.6646 0.0000 6 12 1 2.4105 0.6853 -2.8091 0.0000 7 12 1 22.5954 0.3434 -22.6723 0.0000 0 13 1 23.7359 0.5053 23.3040 0.0000 1 13 1 22.5660 0.3536 -22.9504 0.0000 2 13 1 2.7897 0.6532 -2.5701 0.0000 3 13 1 6.6211 0.7597 5.2102 0.0000 4 13 1 17.7272 0.6608 -17.3490 0.0000 5 13 1 2.7464 1.0122 3.0971 0.0000 6 13 1 0.0000 1.9601 1.3957 0.0000 1 14 1 2.0635 1.0163 -0.5278 0.0000 2 14 1 10.8848 0.4175 10.2008 0.0000 3 14 1 2.1368 2.0124 1.0589 0.0000 0 0 2 72.9821 0.8091 74.8247 0.0000 2 0 2 122.9420 1.6404 -122.9570 0.0000 4 0 2 143.4796 1.0978 -143.5618 0.0000 6 0 2 75.1911 0.5905 -73.5112 0.0000 8 0 2 26.2648 0.3173 26.9215 0.0000 10 0 2 57.8587 0.5647 -57.9659 0.0000 12 0 2 47.5884 0.8463 -46.9760 0.0000 1 1 2 122.8795 1.1362 -122.9458 0.0000 2 1 2 21.7015 0.1745 -22.5316 0.0000 3 1 2 50.0973 0.2827 -49.6931 0.0000 4 1 2 11.0443 0.1307 10.7018 0.0000 5 1 2 54.8189 0.3120 -54.1696 0.0000 6 1 2 35.0910 0.2192 -34.8199 0.0000 7 1 2 75.3181 0.6375 -74.0412 0.0000 8 1 2 29.1953 0.2381 29.4140 0.0000 9 1 2 35.4466 0.2852 -35.5769 0.0000 10 1 2 3.3628 0.3726 -2.8855 0.0000 11 1 2 15.0667 0.2411 -14.8501 0.0000 12 1 2 3.6569 0.5494 -3.3636 0.0000 13 1 2 27.4319 0.3302 -27.0919 0.0000 0 2 2 75.8128 0.6295 -73.2583 0.0000 1 2 2 91.2102 0.6245 -91.3134 0.0000 2 2 2 64.7626 0.3695 -64.7597 0.0000 3 2 2 46.6791 0.2735 -47.1563 0.0000 4 2 2 127.3682 0.9412 -127.0363 0.0000 5 2 2 74.8228 0.4279 74.8262 0.0000 6 2 2 18.1029 0.2024 -18.4511 0.0000 7 2 2 7.9822 0.1611 8.1157 0.0000 8 2 2 53.2940 0.4493 -52.9424 0.0000 9 2 2 53.7549 0.4062 -53.1738 0.0000 10 2 2 29.2863 0.2724 -28.7895 0.0000 11 2 2 2.1354 0.5681 1.7312 0.0000 12 2 2 25.6012 0.2947 -25.4865 0.0000 13 2 2 29.9701 0.3587 29.7821 0.0000 1 3 2 42.6580 0.3595 -41.8699 0.0000 2 3 2 40.6195 0.2330 40.6684 0.0000 3 3 2 120.1678 0.7231 -121.0069 0.0000 4 3 2 49.4929 0.2913 -49.3158 0.0000 5 3 2 74.5789 0.4282 -74.1943 0.0000 6 3 2 2.8934 0.2784 -2.5202 0.0000 7 3 2 14.8472 0.1761 -14.8328 0.0000 8 3 2 10.3455 0.2274 10.5088 0.0000 9 3 2 35.6144 0.3245 -35.7403 0.0000 10 3 2 14.3243 0.3090 14.6947 0.0000 11 3 2 41.6401 0.3592 -41.7634 0.0000 12 3 2 35.8958 0.3525 -35.7066 0.0000 13 3 2 13.9249 0.3377 -13.7712 0.0000 0 4 2 175.5571 1.5794 -179.6702 0.0000 1 4 2 6.2292 0.1004 -5.8988 0.0000 2 4 2 85.2144 0.5161 -84.3946 0.0000 3 4 2 13.5434 0.1307 -12.8741 0.0000 4 4 2 59.1719 0.3684 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