# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' Azo1aih in P2(1)/c' _shelx_refln_list_code 3 _shelx_F_calc_maximum 148.45 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.8410 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.5780 _cell_length_b 4.6740 _cell_length_c 11.7090 _cell_angle_alpha 90.000 _cell_angle_beta 95.829 _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 31.7131 1.5049 -32.2541 0.0000 3 0 0 15.8677 0.3243 -15.9073 0.0000 4 0 0 49.4039 1.4032 -50.9467 0.0000 5 0 0 16.8683 0.5068 -17.7162 0.0000 6 0 0 11.9711 0.3273 -12.0645 0.0000 7 0 0 2.3171 0.7561 3.1540 0.0000 8 0 0 9.8504 0.5299 -10.7710 0.0000 9 0 0 23.2201 0.5106 -23.3052 0.0000 10 0 0 15.3959 0.3575 15.6628 0.0000 11 0 0 0.0000 1.2239 -0.9173 0.0000 12 0 0 5.0901 0.6648 -5.8082 0.0000 13 0 0 3.2207 0.7036 -4.0882 0.0000 14 0 0 1.4043 1.0543 -1.9136 0.0000 15 0 0 0.7372 0.9835 1.0509 0.0000 16 0 0 3.4705 0.5544 -4.1226 0.0000 17 0 0 3.7388 1.0151 -4.3585 0.0000 18 0 0 4.0662 0.7222 -4.1591 0.0000 19 0 0 9.0898 0.4892 -8.2259 0.0000 20 0 0 1.1120 1.0766 -0.0261 0.0000 21 0 0 10.9269 1.3683 10.6845 0.0000 22 0 0 11.3697 0.5266 10.8720 0.0000 23 0 0 18.3450 0.4667 17.6234 0.0000 24 0 0 3.0591 1.2172 3.7373 0.0000 25 0 0 9.6336 0.8013 -10.7203 0.0000 1 1 0 6.5086 0.1747 -6.5606 0.0000 2 1 0 12.5528 0.1839 12.7949 0.0000 3 1 0 22.0957 0.3257 -22.9219 0.0000 4 1 0 138.1250 1.1778 139.5227 0.0000 5 1 0 4.4380 0.7233 4.1308 0.0000 6 1 0 16.8695 0.6064 -16.7579 0.0000 7 1 0 15.7493 0.2715 -15.4258 0.0000 8 1 0 1.2395 0.9014 1.1001 0.0000 9 1 0 1.3096 0.7327 0.3613 0.0000 10 1 0 2.8256 0.4470 -3.1273 0.0000 11 1 0 6.0448 0.2923 -6.1263 0.0000 12 1 0 10.3530 0.2685 10.3661 0.0000 13 1 0 19.4430 0.3864 -19.2729 0.0000 14 1 0 18.7900 0.5229 18.3485 0.0000 15 1 0 14.0920 0.2978 13.4725 0.0000 16 1 0 0.0000 0.9104 -0.4916 0.0000 17 1 0 13.7394 0.5230 -13.4955 0.0000 18 1 0 0.0000 0.9926 0.8554 0.0000 19 1 0 24.5543 0.5369 -23.6097 0.0000 20 1 0 2.8502 0.8541 -3.7898 0.0000 21 1 0 11.0617 0.3454 11.2841 0.0000 22 1 0 1.6728 1.0322 2.0816 0.0000 23 1 0 1.9562 0.6173 -1.6423 0.0000 24 1 0 2.6446 0.7187 2.4217 0.0000 25 1 0 0.0000 0.8869 0.0426 0.0000 0 2 0 7.5420 0.4547 -7.5106 0.0000 1 2 0 16.4792 0.3553 16.4594 0.0000 2 2 0 14.9231 0.3275 -15.4335 0.0000 3 2 0 8.0302 0.3395 7.6658 0.0000 4 2 0 5.6251 0.3755 -5.6600 0.0000 5 2 0 11.0883 0.5220 10.3609 0.0000 6 2 0 23.4631 0.5415 -22.5138 0.0000 7 2 0 0.9257 1.0493 -0.5394 0.0000 8 2 0 17.0497 0.7008 17.1679 0.0000 9 2 0 12.0888 0.3223 12.2108 0.0000 10 2 0 19.3539 0.3940 -18.9308 0.0000 11 2 0 11.5585 0.4949 -11.3279 0.0000 12 2 0 3.8493 0.6599 -4.0407 0.0000 13 2 0 12.2025 0.3818 12.9722 0.0000 14 2 0 9.7845 0.4550 -9.9502 0.0000 15 2 0 24.0685 0.5445 24.1502 0.0000 16 2 0 0.9838 1.2719 2.3981 0.0000 17 2 0 26.4266 0.6039 -25.8296 0.0000 18 2 0 8.3081 0.5157 8.4623 0.0000 19 2 0 2.2018 1.3056 3.2774 0.0000 20 2 0 0.0000 0.9710 -0.5544 0.0000 21 2 0 2.0547 1.1338 -2.0260 0.0000 22 2 0 1.7772 1.2769 1.8270 0.0000 23 2 0 2.0107 0.8265 0.2112 0.0000 1 3 0 14.3919 0.3798 -14.2763 0.0000 2 3 0 24.4699 0.9856 24.7512 0.0000 3 3 0 9.8080 0.3784 10.6581 0.0000 4 3 0 1.4228 1.2304 2.4164 0.0000 5 3 0 6.9931 0.4893 7.2338 0.0000 6 3 0 4.3096 0.5479 -3.7520 0.0000 7 3 0 0.0000 0.9476 1.1990 0.0000 8 3 0 7.3723 0.4479 7.8453 0.0000 9 3 0 3.4990 1.6367 3.2531 0.0000 10 3 0 8.4851 0.4598 -8.4941 0.0000 11 3 0 11.6746 0.4243 -11.9791 0.0000 12 3 0 1.9781 1.0807 1.8481 0.0000 13 3 0 13.6225 0.4240 13.2638 0.0000 14 3 0 8.7408 0.4985 -8.1384 0.0000 15 3 0 5.5448 0.6867 5.9755 0.0000 16 3 0 6.4082 0.5862 -5.6413 0.0000 17 3 0 2.9683 0.8903 2.4625 0.0000 18 3 0 5.8952 0.8965 -5.7194 0.0000 19 3 0 3.2214 0.9040 -3.5520 0.0000 20 3 0 3.3060 0.8492 -2.3512 0.0000 21 3 0 1.7324 1.0616 -1.9013 0.0000 0 4 0 7.8336 0.6059 -7.1309 0.0000 1 4 0 9.7285 0.4730 -9.9232 0.0000 2 4 0 9.4994 0.4277 -9.6969 0.0000 3 4 0 3.0768 0.9715 4.0517 0.0000 4 4 0 8.7398 0.4497 9.3553 0.0000 5 4 0 3.2282 0.8837 -3.5164 0.0000 6 4 0 4.2246 0.7869 4.7020 0.0000 7 4 0 2.0227 1.0181 2.8752 0.0000 8 4 0 1.5777 1.1066 1.3427 0.0000 9 4 0 2.0094 1.3175 -3.8920 0.0000 10 4 0 1.4875 1.2478 2.3094 0.0000 11 4 0 0.3074 1.2851 -1.9626 0.0000 12 4 0 10.5026 1.2083 9.9302 0.0000 13 4 0 0.6998 0.9267 1.2403 0.0000 14 4 0 1.9135 0.8723 -1.9045 0.0000 15 4 0 2.3465 0.9778 2.3262 0.0000 16 4 0 1.7223 1.0477 1.0020 0.0000 17 4 0 1.3270 1.0524 -0.2923 0.0000 1 5 0 0.1950 1.1411 -0.2664 0.0000 2 5 0 1.4098 1.1190 0.2320 0.0000 3 5 0 0.6377 1.1422 2.0518 0.0000 4 5 0 4.1706 0.8149 -4.3836 0.0000 5 5 0 0.0000 1.1821 -2.1477 0.0000 6 5 0 3.2561 1.1794 -3.6523 0.0000 7 5 0 3.2685 1.0606 -3.6942 0.0000 8 5 0 5.2876 0.7518 4.6893 0.0000 9 5 0 1.2791 1.1884 2.2443 0.0000 10 5 0 2.2720 0.8130 -0.9663 0.0000 11 5 0 0.1052 1.1539 -0.5557 0.0000 -25 1 1 0.0000 0.8559 0.2880 0.0000 -24 1 1 1.2850 0.9162 -1.6399 0.0000 -23 1 1 4.2464 0.6337 -5.3082 0.0000 -22 1 1 0.0000 0.8608 -0.3741 0.0000 -21 1 1 12.8638 0.5206 -12.9393 0.0000 -20 1 1 6.4282 0.5043 6.0632 0.0000 -19 1 1 27.4664 0.4487 26.7533 0.0000 -18 1 1 11.6911 0.5147 -12.0915 0.0000 -17 1 1 5.8575 0.5725 6.6798 0.0000 -16 1 1 10.0719 0.2912 -10.2790 0.0000 -15 1 1 5.0382 0.3845 -5.5159 0.0000 -14 1 1 0.0000 0.8067 -0.9018 0.0000 -13 1 1 11.3893 0.2434 -11.0689 0.0000 -12 1 1 2.9287 0.5204 -3.3168 0.0000 -11 1 1 13.6564 0.3793 -13.1488 0.0000 -10 1 1 11.8551 0.2159 -11.2509 0.0000 -9 1 1 10.9981 0.5191 10.4627 0.0000 -8 1 1 0.4598 0.8590 -1.3522 0.0000 -7 1 1 7.3104 0.2368 7.1816 0.0000 -6 1 1 7.2455 0.2661 -7.3011 0.0000 -5 1 1 41.4085 0.6373 41.8610 0.0000 -4 1 1 149.0173 1.3924 148.4487 0.0000 -3 1 1 37.5392 0.9049 -39.1711 0.0000 -2 1 1 41.1162 0.6213 -42.0517 0.0000 -1 1 1 0.0000 0.9025 -0.9722 0.0000 0 1 1 49.6580 0.7474 -51.5023 0.0000 1 1 1 6.8033 0.2319 6.6864 0.0000 2 1 1 0.0000 0.7927 -0.6599 0.0000 3 1 1 19.6734 0.2751 20.1645 0.0000 4 1 1 31.3423 0.4074 31.7279 0.0000 5 1 1 1.4675 0.6398 1.0647 0.0000 6 1 1 27.0883 0.4283 -27.1466 0.0000 7 1 1 11.9469 0.2022 -11.6051 0.0000 8 1 1 0.0000 0.9283 -0.0774 0.0000 9 1 1 6.8488 0.3648 -7.5825 0.0000 10 1 1 11.7603 0.2192 -11.2691 0.0000 11 1 1 18.5375 0.2978 -18.4784 0.0000 12 1 1 7.9735 0.2683 8.0732 0.0000 13 1 1 16.1997 0.3044 -16.2948 0.0000 14 1 1 14.6323 0.2584 14.4704 0.0000 15 1 1 8.4090 0.3052 8.3839 0.0000 16 1 1 2.7142 0.6147 -3.4985 0.0000 17 1 1 10.8070 0.3017 10.8308 0.0000 18 1 1 5.1762 0.4435 4.9372 0.0000 19 1 1 12.4394 0.3345 12.8395 0.0000 20 1 1 3.3388 0.5734 -3.7924 0.0000 21 1 1 10.4981 0.3477 -11.2248 0.0000 22 1 1 3.9178 0.6350 -4.5339 0.0000 23 1 1 6.7138 0.4279 6.9006 0.0000 24 1 1 1.2715 0.9015 1.6282 0.0000 -23 2 1 0.6677 0.9949 0.1004 0.0000 -22 2 1 0.8461 1.1941 3.3787 0.0000 -21 2 1 2.1756 0.8315 -1.6339 0.0000 -20 2 1 6.1984 0.6785 5.2466 0.0000 -19 2 1 10.8157 0.7753 -11.7397 0.0000 -18 2 1 4.0737 0.8249 4.3214 0.0000 -17 2 1 0.0000 1.0086 -0.4812 0.0000 -16 2 1 0.7974 1.1035 -0.9082 0.0000 -15 2 1 29.3467 0.6884 30.0564 0.0000 -14 2 1 6.7020 0.6345 -6.3468 0.0000 -13 2 1 4.1690 0.8781 -3.7392 0.0000 -12 2 1 3.3323 1.2423 -3.3711 0.0000 -11 2 1 0.3545 0.9540 0.5326 0.0000 -10 2 1 2.9217 0.9327 2.6439 0.0000 -9 2 1 32.1352 0.7096 -31.1256 0.0000 -8 2 1 49.9429 0.9988 -49.7518 0.0000 -7 2 1 2.6822 0.8247 -2.4405 0.0000 -6 2 1 13.9968 0.6164 -13.4895 0.0000 -5 2 1 47.5495 1.1463 47.5515 0.0000 -4 2 1 32.6538 1.0694 32.2126 0.0000 -3 2 1 0.9344 1.0543 1.9343 0.0000 -2 2 1 5.3301 0.3563 4.7812 0.0000 -1 2 1 0.0000 1.0036 1.4685 0.0000 0 2 1 8.5675 0.3061 9.2747 0.0000 1 2 1 4.8668 0.4419 -5.5128 0.0000 2 2 1 1.6844 1.1565 2.8785 0.0000 3 2 1 2.3073 0.9523 1.9316 0.0000 4 2 1 14.4391 0.4923 15.5261 0.0000 5 2 1 3.9018 1.0169 3.1567 0.0000 6 2 1 7.3734 0.3755 -7.6718 0.0000 7 2 1 22.7570 0.4673 22.5281 0.0000 8 2 1 3.8668 1.2971 -3.4529 0.0000 9 2 1 3.7144 0.5663 3.9430 0.0000 10 2 1 1.3717 1.0328 1.0318 0.0000 11 2 1 0.9682 1.0523 2.1449 0.0000 12 2 1 1.0882 1.1732 -2.1960 0.0000 13 2 1 20.7007 0.8634 -20.1870 0.0000 14 2 1 4.1655 1.3605 -3.9859 0.0000 15 2 1 39.0097 1.0095 -37.3826 0.0000 16 2 1 9.5176 0.4599 9.8707 0.0000 17 2 1 17.8099 0.5351 18.3168 0.0000 18 2 1 6.3435 0.9666 6.6415 0.0000 19 2 1 4.5137 1.4645 4.7469 0.0000 20 2 1 1.3206 1.1391 -1.3638 0.0000 21 2 1 0.0000 1.0791 -2.2513 0.0000 22 2 1 0.0000 1.3843 1.8245 0.0000 23 2 1 1.8490 0.9862 -2.1977 0.0000 -21 3 1 2.4185 1.0533 -3.0713 0.0000 -20 3 1 1.5572 1.1164 1.7227 0.0000 -19 3 1 3.0253 1.0618 -4.8378 0.0000 -18 3 1 0.4222 1.0850 1.7698 0.0000 -17 3 1 0.8897 1.1365 -0.2646 0.0000 -16 3 1 4.2341 0.6959 4.3413 0.0000 -15 3 1 3.3166 0.9277 -5.3571 0.0000 -14 3 1 1.5925 1.2097 3.3482 0.0000 -13 3 1 2.2579 0.9033 3.2891 0.0000 -12 3 1 9.5663 0.4412 9.9365 0.0000 -11 3 1 10.8798 0.4900 10.3147 0.0000 -10 3 1 3.3837 0.8095 -4.0618 0.0000 -9 3 1 12.1890 0.3840 -11.7096 0.0000 -8 3 1 0.0000 1.1481 0.0983 0.0000 -7 3 1 6.4098 0.5151 -6.2564 0.0000 -6 3 1 1.2548 1.3136 0.4177 0.0000 -5 3 1 10.7647 0.3731 -10.5863 0.0000 -4 3 1 5.0106 0.4682 -5.0375 0.0000 -3 3 1 3.8267 0.6832 -3.7657 0.0000 -2 3 1 21.7043 0.4937 -21.5356 0.0000 -1 3 1 25.1129 0.9186 24.7989 0.0000 0 3 1 12.6774 0.3601 13.1864 0.0000 1 3 1 5.1315 0.7645 4.7774 0.0000 2 3 1 19.0530 0.4337 -18.8409 0.0000 3 3 1 5.9156 0.9276 -5.5251 0.0000 4 3 1 4.2406 0.5788 4.5303 0.0000 5 3 1 2.0967 0.9658 -3.0354 0.0000 6 3 1 2.9917 0.8051 -3.6122 0.0000 7 3 1 1.0678 1.0992 -2.2321 0.0000 8 3 1 14.7908 0.7721 14.9602 0.0000 9 3 1 13.2465 0.3798 12.7307 0.0000 10 3 1 9.6995 0.3967 -9.3756 0.0000 11 3 1 34.2195 0.7165 33.3529 0.0000 12 3 1 13.0389 0.9809 -13.4820 0.0000 13 3 1 20.0099 0.5113 -20.2231 0.0000 14 3 1 6.1625 1.7712 5.6835 0.0000 15 3 1 4.6915 0.6894 -4.9369 0.0000 16 3 1 0.0000 1.0829 1.9531 0.0000 17 3 1 3.8457 0.8877 -2.8154 0.0000 18 3 1 0.0000 0.9775 1.0832 0.0000 19 3 1 1.8346 1.1262 -1.5676 0.0000 20 3 1 2.1547 1.0513 -2.6275 0.0000 21 3 1 1.4405 1.4732 2.8999 0.0000 -17 4 1 0.0000 1.3015 0.3911 0.0000 -16 4 1 0.0000 1.1271 -1.5733 0.0000 -15 4 1 3.3291 0.8087 -3.8525 0.0000 -14 4 1 3.2414 0.7800 3.6326 0.0000 -13 4 1 2.6505 1.0165 -2.5499 0.0000 -12 4 1 1.6549 0.9920 -1.6184 0.0000 -11 4 1 10.3848 0.4723 9.6952 0.0000 -10 4 1 1.3572 1.0889 1.0805 0.0000 -9 4 1 2.7245 0.8882 -3.2268 0.0000 -8 4 1 0.0000 0.9934 1.2828 0.0000 -7 4 1 6.5373 0.8738 -7.0259 0.0000 -6 4 1 1.8388 1.0524 1.0702 0.0000 -5 4 1 3.3803 0.8640 -3.6531 0.0000 -4 4 1 0.8462 1.0798 -1.8184 0.0000 -3 4 1 5.8816 0.6283 -6.3265 0.0000 -2 4 1 19.0849 0.4129 18.8481 0.0000 -1 4 1 2.2630 0.9135 -1.6642 0.0000 0 4 1 4.9174 0.5210 -4.3471 0.0000 1 4 1 0.0000 0.9729 0.5634 0.0000 2 4 1 8.0103 0.4667 -7.6130 0.0000 3 4 1 8.3878 0.5032 9.2522 0.0000 4 4 1 6.5978 0.5742 6.5297 0.0000 5 4 1 0.9907 1.3592 -1.7414 0.0000 6 4 1 8.5294 0.5325 -8.4542 0.0000 7 4 1 12.8659 0.4612 -12.7766 0.0000 8 4 1 4.3431 0.7308 3.7590 0.0000 9 4 1 8.6305 0.5040 8.4363 0.0000 10 4 1 0.9495 1.1131 -1.8082 0.0000 11 4 1 3.4462 0.8794 4.9425 0.0000 12 4 1 2.1247 0.9192 2.3938 0.0000 13 4 1 2.7878 1.0514 2.7402 0.0000 14 4 1 9.0940 0.5695 -8.6778 0.0000 15 4 1 1.5415 1.1595 -0.2384 0.0000 16 4 1 0.0000 1.0955 -1.3651 0.0000 17 4 1 2.7596 0.8057 -1.3350 0.0000 -11 5 1 0.6698 1.0805 0.3401 0.0000 -10 5 1 0.0000 1.0889 -0.1076 0.0000 -9 5 1 0.0000 1.2043 0.9888 0.0000 -8 5 1 2.2551 0.9225 3.4338 0.0000 -7 5 1 8.2257 0.6029 8.2113 0.0000 -6 5 1 7.7048 0.9960 -8.3380 0.0000 -5 5 1 4.6207 1.5651 -5.1582 0.0000 -4 5 1 0.4440 1.1481 -1.2098 0.0000 -3 5 1 7.4418 0.6322 -7.0518 0.0000 -2 5 1 0.6309 1.0817 1.1874 0.0000 -1 5 1 0.0000 1.0642 -1.0730 0.0000 0 5 1 0.0000 1.0259 1.6541 0.0000 1 5 1 2.2632 0.9488 -1.8075 0.0000 2 5 1 1.5187 1.1281 1.5032 0.0000 3 5 1 2.7612 0.9662 3.3783 0.0000 4 5 1 1.8592 1.0192 2.0815 0.0000 5 5 1 4.6361 0.6851 -4.8681 0.0000 6 5 1 2.5210 0.9821 2.0099 0.0000 7 5 1 2.9742 1.0660 3.7035 0.0000 8 5 1 1.8066 1.4164 2.9568 0.0000 9 5 1 1.6717 1.2602 -0.5952 0.0000 10 5 1 1.2821 1.0593 -0.2318 0.0000 -25 0 2 9.5490 0.9064 -9.8964 0.0000 -24 0 2 18.9996 0.6637 17.0925 0.0000 -23 0 2 29.8872 1.0119 27.9478 0.0000 -22 0 2 22.6193 0.6312 -21.8818 0.0000 -21 0 2 2.4908 1.4847 3.2817 0.0000 -20 0 2 13.1991 0.6354 -13.5524 0.0000 -19 0 2 14.8329 0.6230 -14.2443 0.0000 -18 0 2 0.0000 1.1955 -1.5398 0.0000 -17 0 2 0.0000 1.0693 0.0292 0.0000 -16 0 2 7.9757 0.6120 -7.8387 0.0000 -15 0 2 12.9835 0.4925 -13.1085 0.0000 -14 0 2 3.9504 0.7163 4.0566 0.0000 -13 0 2 23.0494 0.7517 22.2616 0.0000 -12 0 2 13.7953 0.6167 12.6638 0.0000 -11 0 2 8.4854 0.5012 8.5215 0.0000 -10 0 2 10.0552 0.4438 -9.6613 0.0000 -9 0 2 24.1149 0.7296 25.7439 0.0000 -8 0 2 16.3399 0.6465 -16.4960 0.0000 -7 0 2 23.6919 0.7161 23.6026 0.0000 -6 0 2 24.3574 0.7522 -24.0434 0.0000 -5 0 2 24.4576 0.7241 23.4873 0.0000 -4 0 2 29.6894 0.8002 -30.9637 0.0000 -3 0 2 37.6948 1.0660 37.3611 0.0000 -2 0 2 26.4792 0.6554 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