# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' 04macCudiacac_0m in P-1' _shelx_refln_list_code 3 _shelx_F_calc_maximum 137.88 _exptl_crystal_F_000 290.00 _reflns_d_resolution_high 0.6501 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4152 _cell_length_b 8.7177 _cell_length_c 9.3451 _cell_angle_alpha 67.769 _cell_angle_beta 87.591 _cell_angle_gamma 69.878 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 83.0640 1.1822 -82.0015 0.0000 2 0 0 4.2629 0.1204 -3.1219 0.0000 3 0 0 20.8809 0.1290 20.6624 0.0000 4 0 0 20.2449 0.1346 -20.6832 0.0000 5 0 0 25.1741 0.1810 26.0341 0.0000 6 0 0 37.9835 0.2107 -38.1990 0.0000 7 0 0 0.6263 1.1438 -0.9382 0.0000 8 0 0 3.6451 0.6423 3.5017 0.0000 9 0 0 0.0000 1.5068 0.5876 0.0000 10 0 0 3.0395 1.6757 2.5857 0.0000 11 0 0 6.9663 0.9102 -6.8331 0.0000 12 0 0 6.8131 1.1440 8.1190 0.0000 -11 1 0 5.4682 1.2642 5.7824 0.0000 -10 1 0 17.8228 0.4348 -17.3956 0.0000 -9 1 0 14.2575 0.3390 13.8265 0.0000 -8 1 0 7.1513 0.4905 -6.6228 0.0000 -7 1 0 0.4891 1.2987 -0.2062 0.0000 -6 1 0 5.3355 0.2802 5.4291 0.0000 -5 1 0 27.8149 0.1703 -27.6346 0.0000 -4 1 0 45.6936 0.2381 45.2184 0.0000 -3 1 0 11.4849 0.1252 -14.1392 0.0000 -2 1 0 29.0448 0.1808 29.6692 0.0000 -1 1 0 28.7560 0.1513 28.5872 0.0000 1 1 0 64.3452 0.4478 62.3707 0.0000 2 1 0 90.0512 0.4860 -89.5144 0.0000 3 1 0 3.2292 0.2026 4.1595 0.0000 4 1 0 8.8411 0.1644 -9.0207 0.0000 5 1 0 6.7433 0.1843 -6.9730 0.0000 6 1 0 2.5303 0.5193 2.5647 0.0000 7 1 0 16.8090 0.3718 -17.1672 0.0000 8 1 0 29.9415 0.4002 30.3111 0.0000 9 1 0 3.9904 0.7815 -3.8975 0.0000 10 1 0 5.1709 0.7667 5.4231 0.0000 11 1 0 2.1251 1.9966 2.8885 0.0000 12 1 0 6.9547 1.0347 -7.3621 0.0000 -11 2 0 5.2767 1.4808 5.5129 0.0000 -10 2 0 1.5255 1.8101 -1.9015 0.0000 -9 2 0 11.8778 0.5077 -12.5353 0.0000 -8 2 0 25.1409 0.3642 24.8697 0.0000 -7 2 0 22.9128 0.2765 -22.9576 0.0000 -6 2 0 3.2680 0.5995 2.5683 0.0000 -5 2 0 3.4860 0.3814 -3.3997 0.0000 -4 2 0 2.4609 0.4289 -2.1482 0.0000 -3 2 0 60.7126 0.3062 60.8897 0.0000 -2 2 0 81.8562 0.4219 -81.1473 0.0000 -1 2 0 31.2446 0.1811 32.6868 0.0000 0 2 0 3.0971 0.5625 -2.8896 0.0000 1 2 0 10.7096 0.0857 -11.4319 0.0000 2 2 0 1.3920 0.3414 1.7748 0.0000 3 2 0 67.5876 0.5501 -67.7708 0.0000 4 2 0 49.4008 0.3064 49.3112 0.0000 5 2 0 6.2910 0.2049 -6.4068 0.0000 6 2 0 9.5631 0.6255 9.9935 0.0000 7 2 0 15.6024 0.2324 16.1112 0.0000 8 2 0 14.2440 0.2853 -14.3017 0.0000 9 2 0 21.7106 0.2777 21.1211 0.0000 10 2 0 9.9959 0.4208 -10.0709 0.0000 11 2 0 7.8706 0.7368 -9.0968 0.0000 12 2 0 10.0105 0.7030 10.4786 0.0000 -10 3 0 3.6487 1.4269 3.8587 0.0000 -9 3 0 7.3357 1.3337 -6.6609 0.0000 -8 3 0 8.8083 1.0605 -9.2726 0.0000 -7 3 0 12.8225 0.4012 12.5425 0.0000 -6 3 0 15.0445 0.5586 -14.7511 0.0000 -5 3 0 23.2475 0.2126 23.8738 0.0000 -4 3 0 10.2152 0.2124 -9.8084 0.0000 -3 3 0 8.2875 0.1589 -7.1646 0.0000 -2 3 0 46.4314 0.2624 46.8192 0.0000 -1 3 0 75.1631 0.4079 -74.8961 0.0000 0 3 0 45.4172 0.2882 45.4614 0.0000 1 3 0 30.8464 0.1998 -30.4153 0.0000 2 3 0 8.4575 0.2069 -8.1284 0.0000 3 3 0 17.6799 0.1460 18.9981 0.0000 4 3 0 13.9726 0.1774 -15.9181 0.0000 5 3 0 34.2665 0.2292 34.5523 0.0000 6 3 0 20.3222 0.1847 -20.0045 0.0000 7 3 0 11.3450 0.4331 11.3362 0.0000 8 3 0 8.5931 0.3233 -8.3445 0.0000 9 3 0 9.2961 0.6622 -9.0715 0.0000 10 3 0 13.9204 0.3407 14.1810 0.0000 11 3 0 17.1246 0.3703 -17.0465 0.0000 12 3 0 2.5307 2.0950 -2.8414 0.0000 -9 4 0 12.8331 0.5907 13.5055 0.0000 -8 4 0 0.0000 1.9282 -0.0430 0.0000 -7 4 0 3.4858 1.2765 3.2337 0.0000 -6 4 0 12.3584 0.3928 12.3789 0.0000 -5 4 0 13.7645 0.2820 -13.4054 0.0000 -4 4 0 21.7508 0.2271 22.0279 0.0000 -3 4 0 17.0677 0.1717 -17.4053 0.0000 -2 4 0 2.8275 0.4106 -3.0687 0.0000 -1 4 0 9.5660 0.1519 9.7623 0.0000 0 4 0 58.8573 0.3290 -58.4716 0.0000 1 4 0 39.8469 0.2920 40.4477 0.0000 2 4 0 22.7190 0.1670 -23.4444 0.0000 3 4 0 6.2245 0.1773 6.3295 0.0000 4 4 0 15.9808 0.1846 15.3292 0.0000 5 4 0 25.4331 0.2373 -26.0447 0.0000 6 4 0 28.9947 0.2127 29.8482 0.0000 7 4 0 22.2423 0.2029 -21.6794 0.0000 8 4 0 12.4483 0.3448 12.3869 0.0000 9 4 0 6.2414 0.4769 -6.1256 0.0000 10 4 0 11.4283 0.3618 -11.4356 0.0000 11 4 0 16.4815 0.3662 16.0348 0.0000 12 4 0 9.3104 1.0699 -8.8229 0.0000 -9 5 0 3.8603 1.9367 -5.5437 0.0000 -8 5 0 8.5841 1.1647 8.8409 0.0000 -7 5 0 9.4729 1.2057 -9.2066 0.0000 -6 5 0 7.4253 0.6376 7.3270 0.0000 -5 5 0 1.0577 1.4268 -1.8074 0.0000 -4 5 0 13.4107 0.3534 -12.7164 0.0000 -3 5 0 6.4741 0.3649 6.0423 0.0000 -2 5 0 31.4270 0.2303 -32.2957 0.0000 -1 5 0 23.6210 0.1945 23.8947 0.0000 0 5 0 5.1384 0.2676 -4.2602 0.0000 1 5 0 17.9800 0.1967 -18.7431 0.0000 2 5 0 58.0224 0.4119 57.3683 0.0000 3 5 0 29.2093 0.2351 -29.7136 0.0000 4 5 0 20.7147 0.2019 21.5761 0.0000 5 5 0 2.4221 0.6125 1.3721 0.0000 6 5 0 14.1874 0.2969 -14.1878 0.0000 7 5 0 22.9729 0.2388 23.2167 0.0000 8 5 0 32.4685 0.2819 -32.7362 0.0000 9 5 0 8.4079 0.4689 8.2883 0.0000 10 5 0 4.1777 0.8328 3.9254 0.0000 11 5 0 5.6616 0.7447 -6.4508 0.0000 12 5 0 6.9191 0.9587 7.4382 0.0000 -8 6 0 3.6803 1.9399 -5.3683 0.0000 -7 6 0 10.8589 0.6369 10.6300 0.0000 -6 6 0 16.8750 0.8924 -16.9471 0.0000 -5 6 0 10.4819 0.4526 10.4418 0.0000 -4 6 0 1.2841 1.4454 -2.0080 0.0000 -3 6 0 21.3556 0.2822 -21.5537 0.0000 -2 6 0 35.7740 0.2579 35.2686 0.0000 -1 6 0 18.4156 0.2049 -17.9747 0.0000 0 6 0 20.2125 0.2034 20.2037 0.0000 1 6 0 10.9859 0.2022 10.0230 0.0000 2 6 0 25.8688 0.2298 -26.2970 0.0000 3 6 0 38.7233 0.2951 38.8774 0.0000 4 6 0 26.6850 0.2338 -27.1093 0.0000 5 6 0 3.1373 0.5773 2.8785 0.0000 6 6 0 16.6616 0.2294 -16.6351 0.0000 7 6 0 3.2326 0.6776 -3.5673 0.0000 8 6 0 10.4521 0.3308 10.2079 0.0000 9 6 0 15.9905 0.3702 -15.4471 0.0000 10 6 0 11.9339 0.3625 12.3393 0.0000 11 6 0 2.1579 1.9199 -1.8930 0.0000 12 6 0 2.6280 2.1077 2.6487 0.0000 -7 7 0 2.3106 2.2585 0.5859 0.0000 -6 7 0 0.0000 2.0744 1.0232 0.0000 -5 7 0 8.3294 0.6856 -8.3957 0.0000 -4 7 0 13.9085 0.3428 13.7259 0.0000 -3 7 0 5.7754 0.6004 -5.0901 0.0000 -2 7 0 3.3388 0.8542 -4.4512 0.0000 -1 7 0 22.0389 0.2250 21.9517 0.0000 0 7 0 24.8290 0.2785 -24.0711 0.0000 1 7 0 15.2473 0.2727 14.8983 0.0000 2 7 0 0.0000 1.1876 -0.1519 0.0000 3 7 0 16.9265 0.2298 -16.9468 0.0000 4 7 0 8.5250 0.2892 8.4204 0.0000 5 7 0 27.5072 0.2493 -27.8151 0.0000 6 7 0 30.2949 0.2781 30.3459 0.0000 7 7 0 19.3838 0.3266 -19.3189 0.0000 8 7 0 13.3681 0.2917 13.4020 0.0000 9 7 0 5.8152 0.7250 6.3113 0.0000 10 7 0 8.9756 0.8911 -9.2606 0.0000 11 7 0 23.4889 0.4144 23.1101 0.0000 12 7 0 14.0186 0.5622 -14.1610 0.0000 -6 8 0 0.1897 2.2698 0.0288 0.0000 -5 8 0 2.7580 2.1064 3.3393 0.0000 -4 8 0 10.1877 0.6043 -10.5209 0.0000 -3 8 0 15.6478 0.4620 15.5456 0.0000 -2 8 0 12.0249 0.3567 -12.0703 0.0000 -1 8 0 0.0000 1.4643 -1.2371 0.0000 0 8 0 21.8958 0.2831 22.1342 0.0000 1 8 0 26.6975 0.2298 -27.1957 0.0000 2 8 0 13.7872 0.3343 13.2328 0.0000 3 8 0 8.8110 0.3164 -8.2765 0.0000 4 8 0 2.2836 1.0702 -2.5437 0.0000 5 8 0 18.5095 0.2558 18.6409 0.0000 6 8 0 16.3057 0.6714 -15.7902 0.0000 7 8 0 19.4539 0.2706 19.1197 0.0000 8 8 0 10.7537 0.4321 -11.5045 0.0000 9 8 0 11.2701 0.4687 11.7175 0.0000 10 8 0 0.0000 1.8947 -0.2062 0.0000 11 8 0 10.0239 0.6642 -10.2844 0.0000 12 8 0 5.3752 1.3323 5.1815 0.0000 -5 9 0 2.3365 2.3078 -1.4604 0.0000 -4 9 0 7.2669 0.9454 6.8441 0.0000 -3 9 0 4.3968 1.2210 -4.6306 0.0000 -2 9 0 17.0283 0.3660 17.2223 0.0000 -1 9 0 12.9899 0.3626 -12.4984 0.0000 0 9 0 3.4518 1.0268 -4.0883 0.0000 1 9 0 10.2085 0.3794 9.6879 0.0000 2 9 0 13.1036 0.3204 -12.3125 0.0000 3 9 0 16.1704 0.2858 15.9137 0.0000 4 9 0 23.4811 0.3542 -23.5486 0.0000 5 9 0 16.3156 0.3649 17.0266 0.0000 6 9 0 0.0000 1.6248 0.6645 0.0000 7 9 0 7.6360 0.5709 -7.7974 0.0000 8 9 0 13.0534 0.4918 12.9913 0.0000 9 9 0 18.5377 0.4130 -17.9833 0.0000 10 9 0 12.6582 0.5332 12.3314 0.0000 11 9 0 6.0712 1.9567 -6.8857 0.0000 -3 10 0 6.3155 1.7408 6.0468 0.0000 -2 10 0 10.3536 0.7178 -10.3049 0.0000 -1 10 0 3.8288 1.5888 3.3689 0.0000 0 10 0 10.1600 0.6235 -10.3965 0.0000 1 10 0 5.6839 0.9353 5.0376 0.0000 2 10 0 3.0464 1.6230 3.3096 0.0000 3 10 0 13.4549 0.4339 -13.2310 0.0000 4 10 0 15.0766 0.3610 14.9541 0.0000 5 10 0 12.5589 0.4917 -12.7199 0.0000 6 10 0 23.7512 0.4163 23.8376 0.0000 7 10 0 12.8642 0.7904 -12.9329 0.0000 8 10 0 6.1292 0.8824 -6.8436 0.0000 9 10 0 12.6989 0.5211 12.8487 0.0000 10 10 0 11.1785 0.6273 -11.5484 0.0000 -1 11 0 7.7052 1.0263 -7.9504 0.0000 0 11 0 8.4293 0.8687 8.1847 0.0000 1 11 0 11.6129 0.6203 -11.5037 0.0000 2 11 0 17.1021 0.4731 16.4452 0.0000 3 11 0 0.0000 1.9984 0.1062 0.0000 4 11 0 8.1453 0.7396 -8.3802 0.0000 5 11 0 13.9546 1.6111 13.9740 0.0000 6 11 0 11.1464 0.5674 -10.4808 0.0000 7 11 0 8.5133 0.7731 8.5979 0.0000 8 11 0 13.4967 0.5333 -13.4951 0.0000 9 11 0 0.0000 2.1401 0.7400 0.0000 2 12 0 3.2438 2.3192 -5.0768 0.0000 3 12 0 7.3517 1.0121 7.2142 0.0000 4 12 0 10.2029 0.7440 -10.5841 0.0000 5 12 0 0.1376 2.1866 0.0125 0.0000 6 12 0 1.7093 2.1828 3.6067 0.0000 7 12 0 6.9166 1.1063 -6.9279 0.0000 -5 -12 1 8.0858 0.9303 -7.7239 0.0000 -4 -12 1 12.0637 0.6765 13.4795 0.0000 -8 -11 1 11.5677 1.2438 12.5864 0.0000 -7 -11 1 7.2218 0.8687 -8.0306 0.0000 -6 -11 1 4.8408 1.0609 4.8534 0.0000 -5 -11 1 4.1127 1.8856 -3.5565 0.0000 -4 -11 1 6.3728 0.9864 -6.7065 0.0000 -3 -11 1 5.4130 1.1575 4.4209 0.0000 -2 -11 1 3.3772 1.8767 -4.2767 0.0000 -1 -11 1 4.2075 1.6417 4.4110 0.0000 0 -11 1 3.6795 2.5467 -3.0324 0.0000 -10 -10 1 7.0748 0.9557 6.1604 0.0000 -9 -10 1 0.0000 2.0104 0.7475 0.0000 -8 -10 1 7.7653 0.7397 -8.0991 0.0000 -7 -10 1 14.3610 0.5852 14.7079 0.0000 -6 -10 1 16.8199 0.4253 -16.9489 0.0000 -5 -10 1 12.0106 0.4076 11.2027 0.0000 -4 -10 1 3.9350 1.0658 -5.4209 0.0000 -3 -10 1 1.3348 1.8190 -0.8478 0.0000 -2 -10 1 12.9182 0.6751 12.4430 0.0000 -1 -10 1 13.7425 0.4911 -14.4954 0.0000 0 -10 1 9.9711 0.6531 9.3208 0.0000 1 -10 1 2.9114 2.1134 1.6865 0.0000 2 -10 1 2.3882 2.2623 -2.0533 0.0000 -11 -9 1 13.3693 0.5754 13.2746 0.0000 -10 -9 1 7.6599 0.7937 -8.6186 0.0000 -9 -9 1 10.2619 0.9656 10.4175 0.0000 -8 -9 1 9.6930 1.3177 -10.1042 0.0000 -7 -9 1 0.0000 1.7139 -1.1263 0.0000 -6 -9 1 10.9718 0.4363 10.7243 0.0000 -5 -9 1 9.8143 0.8345 -10.3324 0.0000 -4 -9 1 6.9017 0.5166 6.7258 0.0000 -3 -9 1 12.7760 0.3364 -12.7913 0.0000 -2 -9 1 5.6456 0.7569 5.8542 0.0000 -1 -9 1 13.2045 0.4223 13.3115 0.0000 0 -9 1 18.3999 0.4009 -18.6874 0.0000 1 -9 1 10.7266 0.6493 10.3754 0.0000 2 -9 1 0.0000 2.0016 -1.2892 0.0000 3 -9 1 3.7455 2.5866 -4.2964 0.0000 4 -9 1 2.3864 2.7372 3.6843 0.0000 -11 -8 1 8.8036 0.7424 -9.1569 0.0000 -10 -8 1 13.6450 0.5370 13.7732 0.0000 -9 -8 1 19.5680 0.3846 -19.0006 0.0000 -8 -8 1 11.3711 0.5613 10.9578 0.0000 -7 -8 1 8.8478 0.7922 -8.9773 0.0000 -6 -8 1 4.2274 0.8343 4.3474 0.0000 -5 -8 1 2.4155 1.3229 -2.6674 0.0000 -4 -8 1 8.2442 0.4380 -7.7371 0.0000 -3 -8 1 17.4714 0.2785 17.4402 0.0000 -2 -8 1 10.7315 0.2688 -9.4988 0.0000 -1 -8 1 9.4993 0.2966 9.3701 0.0000 0 -8 1 4.8832 0.6322 3.9610 0.0000 1 -8 1 18.4942 0.4421 -17.7784 0.0000 2 -8 1 19.1970 0.3153 19.2141 0.0000 3 -8 1 6.7551 0.9430 -6.5202 0.0000 4 -8 1 6.7220 1.1681 -6.4649 0.0000 5 -8 1 6.9568 0.9996 6.8364 0.0000 -12 -7 1 0.0000 2.1553 3.1962 0.0000 -11 -7 1 8.2008 0.8394 -8.7436 0.0000 -10 -7 1 4.8595 0.9951 4.8132 0.0000 -9 -7 1 6.9036 0.8657 6.6351 0.0000 -8 -7 1 13.9652 0.3680 -13.7532 0.0000 -7 -7 1 16.2509 0.3582 16.2164 0.0000 -6 -7 1 13.8862 0.3387 -13.7905 0.0000 -5 -7 1 24.2381 0.2368 24.1864 0.0000 -4 -7 1 4.6004 0.4578 -4.7748 0.0000 -3 -7 1 12.0198 0.2775 -11.5970 0.0000 -2 -7 1 28.3513 0.2258 28.1953 0.0000 -1 -7 1 26.1214 0.2218 -26.3300 0.0000 0 -7 1 9.6609 0.2317 8.9188 0.0000 1 -7 1 0.0000 1.2667 0.4737 0.0000 2 -7 1 17.5246 0.2896 -17.6116 0.0000 3 -7 1 15.2917 0.3303 15.5606 0.0000 4 -7 1 17.2713 0.4542 -17.8504 0.0000 5 -7 1 7.1128 0.6627 7.2172 0.0000 6 -7 1 8.1757 0.8450 7.4036 0.0000 7 -7 1 6.1378 1.2845 -6.9658 0.0000 -12 -6 1 5.8013 1.1161 -5.4005 0.0000 -11 -6 1 19.4371 0.4275 18.4448 0.0000 -10 -6 1 13.2946 0.4277 -13.2923 0.0000 -9 -6 1 7.5635 0.5458 7.6757 0.0000 -8 -6 1 3.9070 0.8281 4.3699 0.0000 -7 -6 1 9.1181 0.4498 -9.7257 0.0000 -6 -6 1 24.3687 0.2319 24.7305 0.0000 -5 -6 1 29.7218 0.2475 -29.5628 0.0000 -4 -6 1 11.3314 0.2414 11.4227 0.0000 -3 -6 1 2.1980 0.7516 2.2011 0.0000 -2 -6 1 27.5248 0.2120 -27.2918 0.0000 -1 -6 1 25.9050 0.2123 25.5654 0.0000 0 -6 1 24.2863 0.2456 -23.9262 0.0000 1 -6 1 3.0907 0.6035 2.1941 0.0000 2 -6 1 6.2787 0.3636 7.1690 0.0000 3 -6 1 7.1930 0.5051 -6.9296 0.0000 4 -6 1 17.0162 0.3075 17.3125 0.0000 5 -6 1 7.0417 0.5710 -7.9126 0.0000 6 -6 1 13.0556 0.5102 12.6739 0.0000 7 -6 1 7.9482 1.2115 -8.6854 0.0000 8 -6 1 2.4598 2.3304 4.1712 0.0000 -12 -5 1 3.1331 1.9845 2.0644 0.0000 -11 -5 1 7.1232 0.7536 -6.9780 0.0000 -10 -5 1 12.2671 0.4435 12.5731 0.0000 -9 -5 1 18.1333 0.2800 -17.5284 0.0000 -8 -5 1 11.1826 0.2810 10.3825 0.0000 -7 -5 1 8.0246 0.4643 -8.2686 0.0000 -6 -5 1 2.6510 0.6386 -2.4533 0.0000 -5 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