# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_lib400 _shelx_title ' lib400 in P n n m' _shelx_refln_list_code 3 _shelx_F_calc_maximum 197.26 _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 8.0793 _cell_length_b 8.4330 _cell_length_c 5.9045 _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 22.3112 0.4147 21.4703 0.0000 4 0 0 41.4579 0.4652 -38.3457 0.0000 6 0 0 73.6895 0.5609 74.3874 0.0000 8 0 0 93.8381 0.6758 93.9387 0.0000 10 0 0 10.6045 2.5169 -7.0184 0.0000 1 1 0 77.6573 0.2220 78.1460 0.0000 2 1 0 57.0577 0.3200 58.1422 0.0000 3 1 0 119.8683 0.3520 121.6402 0.0000 4 1 0 35.1990 0.4691 -33.8116 0.0000 5 1 0 79.6248 0.4860 79.9977 0.0000 6 1 0 38.4002 0.6514 -38.8822 0.0000 7 1 0 19.0281 1.0625 19.9672 0.0000 8 1 0 51.9530 0.6940 51.4824 0.0000 9 1 0 28.0351 0.9262 27.8705 0.0000 10 1 0 3.6581 4.3036 -8.2501 0.0000 0 2 0 22.6355 0.4309 20.9633 0.0000 1 2 0 90.6352 0.2807 -90.5583 0.0000 2 2 0 155.5253 0.3201 154.2612 0.0000 3 2 0 47.3372 0.3874 -48.1861 0.0000 4 2 0 46.9722 0.4646 47.7522 0.0000 5 2 0 79.6255 0.4920 79.8867 0.0000 6 2 0 55.3739 0.5843 55.1456 0.0000 7 2 0 16.2164 1.1541 17.1444 0.0000 8 2 0 29.9344 0.8509 28.9947 0.0000 9 2 0 40.9024 0.8129 -42.0094 0.0000 1 3 0 125.9595 0.3224 127.2679 0.0000 2 3 0 19.5870 0.5098 -15.0129 0.0000 3 3 0 37.0945 0.4656 36.4049 0.0000 4 3 0 6.6436 2.1780 -9.5404 0.0000 5 3 0 37.2511 0.6042 36.3948 0.0000 6 3 0 14.5952 1.1454 14.7375 0.0000 7 3 0 67.4959 0.6251 66.9792 0.0000 8 3 0 0.5790 3.8719 0.5263 0.0000 9 3 0 27.2264 0.8895 26.7153 0.0000 0 4 0 24.9851 0.4900 24.3435 0.0000 1 4 0 21.9869 0.5338 -19.7193 0.0000 2 4 0 33.9121 0.4796 35.2026 0.0000 3 4 0 3.0202 3.0861 -3.1494 0.0000 4 4 0 158.3386 0.4642 156.3073 0.0000 5 4 0 22.2490 0.8415 21.8291 0.0000 6 4 0 18.5083 0.9979 19.9368 0.0000 7 4 0 5.5365 3.7846 6.1359 0.0000 8 4 0 3.2798 3.8491 1.0046 0.0000 9 4 0 0.0000 3.9396 1.9356 0.0000 1 5 0 88.6701 0.4326 89.7918 0.0000 2 5 0 20.2436 0.7031 -22.0420 0.0000 3 5 0 26.2874 0.7126 26.4026 0.0000 4 5 0 23.5168 0.7645 24.0267 0.0000 5 5 0 38.5291 0.6685 38.7247 0.0000 6 5 0 12.2263 1.3672 13.2734 0.0000 7 5 0 46.1086 0.7107 45.7178 0.0000 8 5 0 6.8375 3.0646 9.2315 0.0000 0 6 0 16.3634 0.8846 -16.5574 0.0000 1 6 0 48.7716 0.5446 48.6408 0.0000 2 6 0 83.5632 0.5048 82.3696 0.0000 3 6 0 27.3847 0.7478 26.9422 0.0000 4 6 0 46.8943 0.6299 46.8490 0.0000 5 6 0 36.8986 0.6910 -37.9086 0.0000 6 6 0 38.7872 0.7476 39.4356 0.0000 7 6 0 8.2485 2.5403 8.4348 0.0000 8 6 0 4.9434 3.9172 4.4648 0.0000 1 7 0 14.0410 1.2438 12.1555 0.0000 2 7 0 10.6591 1.5213 -9.7405 0.0000 3 7 0 72.5618 0.5721 74.4231 0.0000 4 7 0 14.5219 1.3917 15.3051 0.0000 5 7 0 37.3871 0.7554 38.3776 0.0000 6 7 0 29.1705 0.9244 27.8708 0.0000 7 7 0 2.3740 3.7563 1.5365 0.0000 0 8 0 106.0893 0.5669 107.5937 0.0000 1 8 0 6.8197 2.7798 6.1248 0.0000 2 8 0 6.8766 2.6843 5.5083 0.0000 3 8 0 11.6862 1.4943 11.1568 0.0000 4 8 0 8.2211 2.4273 5.6300 0.0000 5 8 0 6.4870 3.1145 3.7695 0.0000 6 8 0 21.4761 1.0227 22.1644 0.0000 1 9 0 16.5464 1.2516 16.1014 0.0000 2 9 0 27.7300 0.8825 28.5890 0.0000 3 9 0 32.9481 0.8339 32.0326 0.0000 4 9 0 0.0000 3.9172 1.1419 0.0000 5 9 0 30.4496 0.9348 29.2529 0.0000 0 10 0 13.4039 1.5261 10.8588 0.0000 1 10 0 9.8080 2.2890 -7.8696 0.0000 2 10 0 36.6205 0.8256 37.1608 0.0000 3 10 0 0.0000 4.0282 -0.9588 0.0000 1 0 1 85.7350 0.7885 85.5763 0.0000 3 0 1 90.2860 1.4028 -89.9433 0.0000 5 0 1 16.8468 1.2297 -17.4068 0.0000 7 0 1 28.1874 0.5809 28.0640 0.0000 9 0 1 19.3547 0.8443 20.1100 0.0000 0 1 1 95.3135 0.3101 -95.2335 0.0000 1 1 1 16.7969 1.5087 -12.8546 0.0000 2 1 1 2.2673 2.2822 4.3652 0.0000 3 1 1 54.7944 0.8140 56.6744 0.0000 4 1 1 62.4109 0.6217 62.6309 0.0000 5 1 1 62.3794 0.7339 -62.9246 0.0000 6 1 1 11.7372 0.9445 -11.9184 0.0000 7 1 1 10.5401 1.1952 11.7678 0.0000 8 1 1 25.2162 0.6708 -24.8224 0.0000 9 1 1 15.3054 0.9340 16.2049 0.0000 10 1 1 10.7686 1.4081 10.1885 0.0000 1 2 1 5.3441 5.0490 7.9165 0.0000 2 2 1 65.7785 0.4737 -66.3890 0.0000 3 2 1 3.5884 2.8944 1.0538 0.0000 4 2 1 36.3631 0.4095 36.6498 0.0000 5 2 1 18.3100 0.5731 -17.4375 0.0000 6 2 1 39.6635 0.4633 39.6299 0.0000 7 2 1 20.6673 0.6754 20.6084 0.0000 8 2 1 32.8564 0.5936 -32.9045 0.0000 9 2 1 16.6004 0.9173 -15.9700 0.0000 0 3 1 81.0769 0.3554 80.6837 0.0000 1 3 1 85.3095 1.7329 81.5851 0.0000 2 3 1 6.1747 1.1546 -6.0385 0.0000 3 3 1 15.3858 0.5066 -14.3905 0.0000 4 3 1 54.3471 0.3479 -54.6929 0.0000 5 3 1 17.9121 0.6286 -18.3185 0.0000 6 3 1 16.2547 0.7893 15.7680 0.0000 7 3 1 16.4381 0.7845 -16.0174 0.0000 8 3 1 21.4697 0.7480 21.0205 0.0000 9 3 1 32.4195 0.6253 32.4501 0.0000 1 4 1 61.5964 1.7322 -57.8918 0.0000 2 4 1 5.5810 1.5485 -1.0617 0.0000 3 4 1 54.5924 0.3425 54.6148 0.0000 4 4 1 2.8812 2.9385 0.7791 0.0000 5 4 1 39.1552 0.5461 38.9035 0.0000 6 4 1 0.0000 3.4376 1.5486 0.0000 7 4 1 53.9419 0.4824 -53.4506 0.0000 8 4 1 0.0000 3.2822 -1.6474 0.0000 9 4 1 12.8340 1.1899 12.5126 0.0000 0 5 1 58.1497 0.3298 57.4603 0.0000 1 5 1 68.5022 0.5610 -68.6378 0.0000 2 5 1 6.2767 3.5169 -3.3948 0.0000 3 5 1 9.6561 1.2530 8.9020 0.0000 4 5 1 41.1666 0.7535 -40.4462 0.0000 5 5 1 15.3253 0.8332 15.7267 0.0000 6 5 1 2.5063 4.2932 4.9366 0.0000 7 5 1 13.7571 0.9992 13.0558 0.0000 8 5 1 22.1975 0.6991 21.6742 0.0000 1 6 1 6.5312 3.0745 -5.4632 0.0000 2 6 1 35.2318 0.4540 34.3166 0.0000 3 6 1 11.8950 2.5271 8.4294 0.0000 4 6 1 16.7374 1.1629 -16.9878 0.0000 5 6 1 7.5942 1.8205 -8.1980 0.0000 6 6 1 24.4254 0.6609 -23.1473 0.0000 7 6 1 12.5116 1.0827 13.6264 0.0000 8 6 1 19.1551 0.8320 19.9142 0.0000 0 7 1 36.2041 0.4882 -36.7571 0.0000 1 7 1 7.2362 2.4648 7.0762 0.0000 2 7 1 3.3047 3.0685 6.0447 0.0000 3 7 1 29.1781 0.5357 -29.5538 0.0000 4 7 1 26.2893 0.6034 25.9363 0.0000 5 7 1 37.6857 0.7890 35.5284 0.0000 6 7 1 9.5934 4.9013 -7.7597 0.0000 7 7 1 6.1998 4.3948 -8.4523 0.0000 1 8 1 25.0012 0.5893 24.6012 0.0000 2 8 1 5.6715 2.3317 -1.0137 0.0000 3 8 1 29.8077 1.3573 -29.5943 0.0000 4 8 1 4.6221 3.1839 -2.2291 0.0000 5 8 1 0.0000 4.2828 -2.4478 0.0000 6 8 1 0.0000 3.2720 0.7615 0.0000 0 9 1 27.6442 0.6322 -26.7712 0.0000 1 9 1 5.4843 2.6050 -5.1091 0.0000 2 9 1 1.3590 3.1979 0.4364 0.0000 3 9 1 21.9282 0.7242 22.7819 0.0000 4 9 1 24.2271 1.3806 23.7288 0.0000 5 9 1 26.3210 0.6974 -26.0997 0.0000 1 10 1 4.4156 3.2367 0.6314 0.0000 2 10 1 14.2092 1.1777 -12.5905 0.0000 3 10 1 2.9280 5.0133 3.7922 0.0000 0 0 2 72.5102 3.1661 67.4222 0.0000 2 0 2 118.8401 3.7377 -119.9173 0.0000 4 0 2 133.1333 4.8331 -133.3127 0.0000 6 0 2 62.0182 1.0790 -62.1504 0.0000 8 0 2 23.5180 0.7696 24.7185 0.0000 1 1 2 121.8056 2.2118 -119.9204 0.0000 2 1 2 22.3984 1.1649 -18.1912 0.0000 3 1 2 47.4231 0.5343 -46.5485 0.0000 4 1 2 10.6858 0.7954 9.9142 0.0000 5 1 2 49.0528 0.4127 -49.1444 0.0000 6 1 2 34.0769 0.7628 -34.0617 0.0000 7 1 2 59.5899 0.9702 -60.0097 0.0000 8 1 2 27.2488 1.4065 26.7579 0.0000 9 1 2 24.0104 0.7343 -24.0359 0.0000 0 2 2 75.1058 0.3419 -76.5333 0.0000 1 2 2 87.3163 0.5964 -86.2381 0.0000 2 2 2 60.9629 0.3411 -61.1936 0.0000 3 2 2 44.2426 0.3510 -44.6373 0.0000 4 2 2 114.3036 0.7223 -114.6143 0.0000 5 2 2 63.5831 0.4882 64.3167 0.0000 6 2 2 15.7934 0.8440 -14.7949 0.0000 7 2 2 6.1597 3.6648 4.7268 0.0000 8 2 2 41.1836 0.5454 -40.0387 0.0000 9 2 2 41.0295 0.7311 -41.5300 0.0000 1 3 2 42.4123 0.8450 -41.7302 0.0000 2 3 2 34.9363 0.3699 36.1729 0.0000 3 3 2 109.6076 0.3312 -110.7699 0.0000 4 3 2 49.4704 0.3944 -49.0802 0.0000 5 3 2 61.1696 0.4659 -61.0228 0.0000 6 3 2 0.0000 3.2074 -0.9933 0.0000 7 3 2 11.7395 1.1805 -11.1033 0.0000 8 3 2 5.5652 2.8966 4.1123 0.0000 9 3 2 25.6968 0.7049 -25.4186 0.0000 0 4 2 164.0047 1.7169 -161.7421 0.0000 1 4 2 6.9969 1.7291 -6.3747 0.0000 2 4 2 77.8801 1.4067 -77.7030 0.0000 3 4 2 16.7427 0.6589 -15.8122 0.0000 4 4 2 51.4536 0.4104 52.3535 0.0000 5 4 2 4.1628 3.1813 1.6981 0.0000 6 4 2 80.6995 0.4373 -80.5421 0.0000 7 4 2 0.0000 3.2614 0.3584 0.0000 8 4 2 47.7230 0.5359 -47.6105 0.0000 9 4 2 9.9961 1.6659 -11.0055 0.0000 1 5 2 43.8687 0.8789 -43.2950 0.0000 2 5 2 58.2666 0.3813 -59.0186 0.0000 3 5 2 63.6755 0.8168 -63.6199 0.0000 4 5 2 29.6772 0.9469 29.7788 0.0000 5 5 2 50.9257 0.4530 -50.8818 0.0000 6 5 2 3.6253 3.2393 2.2804 0.0000 7 5 2 15.8129 0.9367 -16.2771 0.0000 8 5 2 13.8436 1.0781 -14.7549 0.0000 0 6 2 81.7555 1.7441 -81.2493 0.0000 1 6 2 26.3141 0.8684 26.3195 0.0000 2 6 2 26.6308 0.5626 -27.0266 0.0000 3 6 2 17.4571 0.9292 17.3101 0.0000 4 6 2 49.6580 0.4558 -49.2632 0.0000 5 6 2 41.6662 0.5126 -40.6117 0.0000 6 6 2 7.5525 1.9911 -7.5740 0.0000 7 6 2 15.2845 1.4446 -13.6587 0.0000 1 7 2 59.3107 0.4420 -59.8070 0.0000 2 7 2 0.0000 3.8947 3.3118 0.0000 3 7 2 13.1414 0.9939 -13.1112 0.0000 4 7 2 11.2192 1.1740 -10.7106 0.0000 5 7 2 14.0601 1.3309 -14.3961 0.0000 6 7 2 9.0369 2.4291 7.3901 0.0000 7 7 2 39.7567 0.5969 -40.1180 0.0000 0 8 2 17.8737 0.8108 18.2113 0.0000 1 8 2 12.0027 1.1305 11.8259 0.0000 2 8 2 48.4856 0.8852 -48.9608 0.0000 3 8 2 0.0000 3.4118 -0.8947 0.0000 4 8 2 35.1432 0.8211 -34.6502 0.0000 5 8 2 13.6081 1.8884 -13.9357 0.0000 6 8 2 30.0470 1.8200 -30.1032 0.0000 1 9 2 37.2632 0.5659 -36.2146 0.0000 2 9 2 8.3331 1.8412 9.5046 0.0000 3 9 2 5.7912 2.6312 -7.2376 0.0000 4 9 2 1.2678 4.5909 -1.8345 0.0000 0 10 2 19.2482 1.2316 -19.6728 0.0000 1 10 2 17.5346 2.2411 -16.1037 0.0000 1 0 3 70.7982 1.4561 70.4485 0.0000 3 0 3 89.4652 4.3094 -87.7843 0.0000 5 0 3 8.1014 1.9946 -6.1326 0.0000 7 0 3 26.9771 0.8932 26.7240 0.0000 9 0 3 10.8089 1.9387 11.4076 0.0000 0 1 3 57.8212 0.3525 -58.2683 0.0000 1 1 3 18.6906 0.5358 17.5662 0.0000 2 1 3 0.0000 4.3238 2.1712 0.0000 3 1 3 49.5620 2.6506 48.5429 0.0000 4 1 3 41.2088 1.4242 41.7832 0.0000 5 1 3 63.8449 2.3727 -64.1223 0.0000 6 1 3 8.4383 1.4006 -9.3429 0.0000 7 1 3 13.4053 0.9991 15.7525 0.0000 8 1 3 18.9168 0.8209 -19.6253 0.0000 9 1 3 14.2965 1.1017 14.3732 0.0000 1 2 3 13.7037 0.7647 -11.9376 0.0000 2 2 3 48.8916 0.8617 -48.8110 0.0000 3 2 3 24.0612 0.8302 22.5631 0.0000 4 2 3 22.5255 0.6145 22.6968 0.0000 5 2 3 19.1333 0.7748 -18.3877 0.0000 6 2 3 30.4377 0.5648 31.1802 0.0000 7 2 3 10.7619 1.5907 10.0248 0.0000 8 2 3 24.9932 1.4532 -24.2011 0.0000 9 2 3 7.0527 2.5779 -9.6538 0.0000 0 3 3 49.1034 1.1438 48.3910 0.0000 1 3 3 40.3865 0.8804 41.9496 0.0000 2 3 3 0.8431 3.1469 -3.3608 0.0000 3 3 3 16.8032 0.9282 -15.7289 0.0000 4 3 3 39.7477 0.4819 -38.8737 0.0000 5 3 3 4.4540 3.3334 2.3330 0.0000 6 3 3 11.1495 1.3517 9.8614 0.0000 7 3 3 18.7100 0.8093 -19.3642 0.0000 8 3 3 17.3058 0.8923 17.1276 0.0000 1 4 3 29.6662 1.6970 -28.7617 0.0000 2 4 3 5.0819 3.1658 -4.2917 0.0000 3 4 3 21.0856 0.6521 21.3883 0.0000 4 4 3 6.0915 2.5282 3.8546 0.0000 5 4 3 30.8035 0.6609 31.2783 0.0000 6 4 3 0.0000 3.3159 0.3456 0.0000 7 4 3 37.3393 0.5756 -36.9887 0.0000 8 4 3 0.0000 3.4401 -2.6351 0.0000 0 5 3 42.3267 0.5058 43.3539 0.0000 1 5 3 41.7578 0.5692 -41.2598 0.0000 2 5 3 9.4276 1.6483 -6.3307 0.0000 3 5 3 12.6251 2.0453 11.8517 0.0000 4 5 3 28.9111 0.5728 -30.0397 0.0000 5 5 3 0.1630 4.1892 0.0364 0.0000 6 5 3 5.9643 2.6973 6.3036 0.0000 7 5 3 16.1284 1.1061 15.2630 0.0000 1 6 3 8.3466 1.8954 -11.7486 0.0000 2 6 3 29.4424 0.6532 29.4941 0.0000 3 6 3 14.8772 0.9229 17.3167 0.0000 4 6 3 15.7028 0.9216 -15.9046 0.0000 5 6 3 10.2384 1.5735 -9.4061 0.0000 6 6 3 18.2991 1.4522 -17.0380 0.0000 7 6 3 9.1778 1.8889 6.3244 0.0000 0 7 3 32.9149 0.5688 -31.8305 0.0000 1 7 3 0.0000 3.2474 -0.1338 0.0000 2 7 3 4.4765 3.3238 6.7903 0.0000 3 7 3 27.5388 1.6185 -27.7038 0.0000 4 7 3 21.5838 1.1562 19.9934 0.0000 5 7 3 35.1736 0.6066 35.6838 0.0000 6 7 3 10.5212 1.9916 -9.2212 0.0000 1 8 3 22.3627 0.7601 22.1912 0.0000 2 8 3 0.0000 3.8946 -2.7742 0.0000 3 8 3 29.9031 0.6382 -29.8228 0.0000 4 8 3 0.1540 3.3001 1.3201 0.0000 5 8 3 0.0000 3.4256 -0.1844 0.0000 0 9 3 17.4470 0.9041 -17.5821 0.0000 1 9 3 3.4122 3.3125 -0.9545 0.0000 2 9 3 0.0000 3.3277 -1.7969 0.0000 3 9 3 20.7435 0.8597 21.1230 0.0000 0 0 4 195.7505 1.8859 197.0744 0.0000 2 0 4 22.4204 1.0579 21.9923 0.0000 4 0 4 6.3684 4.2107 6.4616 0.0000 6 0 4 44.0178 2.8353 43.3177 0.0000 8 0 4 63.4007 3.2285 63.5706 0.0000 1 1 4 52.0274 0.8723 51.2428 0.0000 2 1 4 21.7231 0.6606 21.1916 0.0000 3 1 4 74.1500 3.5987 73.3802 0.0000 4 1 4 11.0892 3.5542 -7.6779 0.0000 5 1 4 49.9797 3.5797 50.0171 0.0000 6 1 4 24.3537 0.9173 -22.6176 0.0000 7 1 4 19.2572 0.7709 18.7910 0.0000 8 1 4 31.5254 0.6593 30.9311 0.0000 0 2 4 30.2503 0.6857 31.5239 0.0000 1 2 4 46.1406 1.6799 -46.0305 0.0000 2 2 4 91.5417 4.1402 90.2666 0.0000 3 2 4 26.1915 1.4779 -26.6441 0.0000 4 2 4 24.8993 1.4790 24.0278 0.0000 5 2 4 44.7225 1.5049 45.1648 0.0000 6 2 4 44.7024 1.4019 45.9894 0.0000 7 2 4 11.0473 1.2724 12.4185 0.0000 8 2 4 21.9745 1.2096 21.7815 0.0000 1 3 4 76.5741 2.0023 74.8037 0.0000 2 3 4 6.6524 2.7734 7.3337 0.0000 3 3 4 27.3621 1.6112 29.0096 0.0000 4 3 4 10.8719 1.3400 -9.8880 0.0000 5 3 4 29.3412 0.6097 30.0589 0.0000 6 3 4 11.9511 3.5068 10.7859 0.0000 7 3 4 46.2178 0.8577 45.1945 0.0000 8 3 4 1.4543 3.5006 -0.5430 0.0000 0 4 4 26.0511 0.8291 25.0524 0.0000 1 4 4 8.5408 2.2042 -9.0806 0.0000 2 4 4 26.1143 0.6761 25.6260 0.0000 3 4 4 0.0000 3.4005 -2.5711 0.0000 4 4 4 101.8429 1.5098 102.2801 0.0000 5 4 4 12.6780 1.2095 13.8235 0.0000 6 4 4 10.3352 2.1000 11.0054 0.0000 7 4 4 7.2846 4.9993 5.6881 0.0000 1 5 4 53.5878 1.6017 54.4562 0.0000 2 5 4 20.1313 0.8068 -19.5420 0.0000 3 5 4 26.1391 0.9264 24.7499 0.0000 4 5 4 19.4989 0.8311 18.8874 0.0000 5 5 4 31.1561 1.7114 30.4098 0.0000 6 5 4 10.2524 1.8127 8.6113 0.0000 7 5 4 30.8768 0.6952 31.2795 0.0000 0 6 4 4.0062 5.6501 -2.8105 0.0000 1 6 4 28.0660 0.7161 27.7395 0.0000 2 6 4 57.8817 0.5183 57.5430 0.0000 3 6 4 18.7325 0.8450 18.6155 0.0000 4 6 4 25.1821 0.7684 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