# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_lib300 _shelx_title ' lib300 in P n n m' _shelx_refln_list_code 3 _shelx_F_calc_maximum 202.26 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.7964 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 8.0740 _cell_length_b 8.4240 _cell_length_c 5.8966 _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 22.6080 0.4019 22.2035 0.0000 4 0 0 41.5409 0.4563 -39.3391 0.0000 6 0 0 76.0024 0.5537 76.6866 0.0000 8 0 0 98.0482 0.6661 98.3916 0.0000 10 0 0 2.8195 4.3403 -7.1945 0.0000 1 1 0 78.1044 0.2228 77.9597 0.0000 2 1 0 62.5852 0.2974 59.0808 0.0000 3 1 0 120.8200 0.3560 122.5248 0.0000 4 1 0 35.5142 0.4636 -34.3854 0.0000 5 1 0 81.5639 0.4853 82.1203 0.0000 6 1 0 40.1199 0.6185 -40.4968 0.0000 7 1 0 21.0325 0.9075 21.4194 0.0000 8 1 0 53.1530 0.6899 53.4583 0.0000 9 1 0 29.1467 0.8990 29.5075 0.0000 10 1 0 6.4352 3.9882 -7.9327 0.0000 0 2 0 22.4099 0.3615 21.1291 0.0000 1 2 0 91.2819 0.2777 -91.0277 0.0000 2 2 0 155.6297 0.3236 154.7939 0.0000 3 2 0 47.5425 0.3799 -48.3115 0.0000 4 2 0 47.8040 0.4444 50.1684 0.0000 5 2 0 79.7882 0.4825 80.4631 0.0000 6 2 0 57.1726 0.5655 56.5724 0.0000 7 2 0 17.5708 1.0023 17.5614 0.0000 8 2 0 30.8078 0.8189 30.1544 0.0000 9 2 0 43.1800 0.7844 -43.8341 0.0000 1 3 0 127.1816 0.3247 128.2627 0.0000 2 3 0 20.4939 0.4777 -15.7333 0.0000 3 3 0 37.7554 0.4300 37.7243 0.0000 4 3 0 7.4791 1.8306 -9.6662 0.0000 5 3 0 37.8097 0.5586 38.0323 0.0000 6 3 0 14.5748 1.1913 14.4838 0.0000 7 3 0 68.6472 0.6272 69.3395 0.0000 8 3 0 0.0000 3.8551 0.1605 0.0000 9 3 0 29.1165 0.8746 29.3608 0.0000 0 4 0 24.2892 0.4542 25.0546 0.0000 1 4 0 21.0516 0.4884 -19.2451 0.0000 2 4 0 34.4922 0.4490 36.5436 0.0000 3 4 0 0.0000 3.0830 -3.3575 0.0000 4 4 0 162.1749 0.4641 159.0856 0.0000 5 4 0 21.4416 0.8104 21.7617 0.0000 6 4 0 21.2202 0.8303 21.9823 0.0000 7 4 0 5.1506 3.7645 5.1365 0.0000 8 4 0 0.0000 3.7873 2.2004 0.0000 9 4 0 1.4931 3.9438 1.9664 0.0000 1 5 0 93.5826 0.4235 92.5773 0.0000 2 5 0 20.9685 0.6306 -23.2072 0.0000 3 5 0 27.3973 0.6170 27.0609 0.0000 4 5 0 22.9179 0.7584 23.3142 0.0000 5 5 0 39.9889 0.6139 39.6663 0.0000 6 5 0 13.5393 1.2100 13.8813 0.0000 7 5 0 50.3013 0.6793 49.3526 0.0000 8 5 0 10.5290 1.5787 9.5957 0.0000 0 6 0 16.8402 0.9151 -15.9798 0.0000 1 6 0 49.6560 0.5111 49.9048 0.0000 2 6 0 84.6678 0.4899 84.6038 0.0000 3 6 0 28.5533 0.6692 28.2401 0.0000 4 6 0 49.6933 0.5843 49.4957 0.0000 5 6 0 39.8379 0.6407 -40.5853 0.0000 6 6 0 41.0422 0.6877 41.6331 0.0000 7 6 0 2.9391 3.8103 8.1355 0.0000 8 6 0 6.7921 3.0587 5.7483 0.0000 1 7 0 15.1133 1.0193 13.2388 0.0000 2 7 0 11.2458 1.5000 -10.8600 0.0000 3 7 0 77.2569 0.5529 77.8202 0.0000 4 7 0 16.0750 0.9889 16.3524 0.0000 5 7 0 39.8904 0.6829 41.3316 0.0000 6 7 0 29.7963 0.7971 28.7110 0.0000 7 7 0 3.8356 3.7873 1.9409 0.0000 0 8 0 111.0859 0.5656 112.8614 0.0000 1 8 0 3.7622 3.5762 5.7149 0.0000 2 8 0 8.4713 2.1640 7.1558 0.0000 3 8 0 11.6118 1.5368 10.2837 0.0000 4 8 0 3.9388 3.7415 5.7047 0.0000 5 8 0 7.9515 2.4282 4.5125 0.0000 6 8 0 24.3056 0.9263 24.6755 0.0000 1 9 0 17.0081 1.0353 17.5656 0.0000 2 9 0 29.0681 0.7836 30.9087 0.0000 3 9 0 36.6071 0.7431 35.0995 0.0000 4 9 0 0.0000 3.8100 0.6392 0.0000 5 9 0 31.8517 0.8150 31.7175 0.0000 0 10 0 14.8857 1.1990 12.9850 0.0000 1 10 0 11.9900 1.8144 -9.1472 0.0000 2 10 0 39.3353 0.7668 39.9145 0.0000 3 10 0 0.0000 3.9437 -1.5197 0.0000 1 0 1 78.7085 9.7792 85.8408 0.0000 3 0 1 94.8204 11.1689 -89.7565 0.0000 5 0 1 17.9293 0.5667 -17.8854 0.0000 7 0 1 29.4281 0.5701 29.2415 0.0000 9 0 1 20.0984 2.0387 20.5970 0.0000 0 1 1 95.6058 0.3939 -95.2342 0.0000 1 1 1 16.2256 2.1346 -12.4208 0.0000 2 1 1 4.4772 1.6283 4.0661 0.0000 3 1 1 55.5137 1.0891 57.5796 0.0000 4 1 1 63.5628 0.9645 63.7553 0.0000 5 1 1 63.1235 0.3566 -64.0114 0.0000 6 1 1 12.4142 2.1073 -11.4547 0.0000 7 1 1 10.0698 1.2108 11.5514 0.0000 8 1 1 25.8487 1.1033 -25.9867 0.0000 9 1 1 16.5636 0.8808 16.7731 0.0000 10 1 1 9.2254 1.9078 10.3665 0.0000 1 2 1 6.4300 0.9730 8.4041 0.0000 2 2 1 65.4191 0.7981 -67.0849 0.0000 3 2 1 4.1655 2.8455 0.2281 0.0000 4 2 1 36.8126 0.3488 37.0618 0.0000 5 2 1 17.8093 0.9066 -16.9630 0.0000 6 2 1 41.0093 0.4477 40.7271 0.0000 7 2 1 21.1413 1.5566 20.9910 0.0000 8 2 1 33.8702 0.5970 -34.2927 0.0000 9 2 1 16.3845 0.8560 -16.4655 0.0000 0 3 1 82.3666 0.2450 81.0873 0.0000 1 3 1 82.9852 0.2502 81.5377 0.0000 2 3 1 6.0501 1.0967 -6.0760 0.0000 3 3 1 15.0847 0.4983 -14.4344 0.0000 4 3 1 55.5570 0.3387 -55.7106 0.0000 5 3 1 18.7724 0.9058 -18.5866 0.0000 6 3 1 16.2713 0.7144 16.3167 0.0000 7 3 1 17.2780 0.7068 -16.7807 0.0000 8 3 1 21.8468 0.8064 22.1256 0.0000 9 3 1 34.2835 1.1006 34.3585 0.0000 1 4 1 61.5771 2.6767 -59.1172 0.0000 2 4 1 1.9392 2.7418 -0.5159 0.0000 3 4 1 56.0878 0.3284 56.1284 0.0000 4 4 1 4.1171 2.8735 1.7776 0.0000 5 4 1 39.9122 0.4340 39.8400 0.0000 6 4 1 0.0000 3.1603 0.9753 0.0000 7 4 1 55.9967 0.8156 -54.9085 0.0000 8 4 1 2.8701 3.2554 -2.3048 0.0000 9 4 1 12.2226 2.2102 12.4825 0.0000 0 5 1 62.4141 3.1523 58.9776 0.0000 1 5 1 69.8765 0.3135 -70.1701 0.0000 2 5 1 4.7393 2.1870 -3.2640 0.0000 3 5 1 9.7251 0.9240 8.5249 0.0000 4 5 1 42.0275 0.8301 -41.5127 0.0000 5 5 1 16.2764 0.7223 17.1669 0.0000 6 5 1 6.1983 2.2502 4.8364 0.0000 7 5 1 14.5362 0.8727 13.7764 0.0000 8 5 1 23.1582 0.6611 22.9976 0.0000 1 6 1 6.9920 2.5868 -5.4202 0.0000 2 6 1 36.7741 0.7407 36.1263 0.0000 3 6 1 10.0113 1.0169 8.7950 0.0000 4 6 1 17.3178 0.6891 -17.4367 0.0000 5 6 1 6.6540 2.3694 -8.1694 0.0000 6 6 1 25.3159 0.6816 -24.6838 0.0000 7 6 1 11.9540 1.0531 13.5343 0.0000 8 6 1 20.4285 0.7954 20.7932 0.0000 0 7 1 37.7419 0.4411 -38.0864 0.0000 1 7 1 6.0425 3.4383 6.7648 0.0000 2 7 1 3.7365 3.6951 6.6954 0.0000 3 7 1 31.0355 0.4826 -30.1325 0.0000 4 7 1 26.4320 0.5501 27.0955 0.0000 5 7 1 38.9054 0.5125 36.9141 0.0000 6 7 1 8.9249 1.6765 -8.6211 0.0000 7 7 1 7.1308 2.1611 -8.9857 0.0000 1 8 1 26.1161 0.5368 25.9552 0.0000 2 8 1 0.0000 3.0273 -1.6138 0.0000 3 8 1 31.0078 0.5277 -30.7258 0.0000 4 8 1 2.8246 3.1651 -2.6857 0.0000 5 8 1 1.8122 3.7987 -3.6654 0.0000 6 8 1 2.5954 3.2031 1.0999 0.0000 0 9 1 28.4253 0.5910 -28.5200 0.0000 1 9 1 0.0000 4.8658 -3.9680 0.0000 2 9 1 5.0005 2.7621 0.5501 0.0000 3 9 1 23.7889 0.6535 24.1471 0.0000 4 9 1 26.0132 0.6351 25.5281 0.0000 5 9 1 28.2788 0.6386 -28.2012 0.0000 1 10 1 3.6017 4.0197 1.1102 0.0000 2 10 1 14.6437 0.8852 -14.1663 0.0000 3 10 1 3.5619 3.2885 3.4370 0.0000 0 0 2 71.1101 0.3280 68.7091 0.0000 2 0 2 120.2326 6.5676 -121.3081 0.0000 4 0 2 134.2728 5.0509 -135.0773 0.0000 6 0 2 64.0930 1.1138 -65.0682 0.0000 8 0 2 24.1333 0.6751 24.6998 0.0000 1 1 2 121.2830 4.4121 -121.0838 0.0000 2 1 2 21.7676 0.8885 -17.9622 0.0000 3 1 2 48.0025 1.2881 -47.0342 0.0000 4 1 2 11.5635 2.0508 9.7396 0.0000 5 1 2 49.8319 1.1226 -50.0330 0.0000 6 1 2 34.6950 0.4978 -33.8206 0.0000 7 1 2 63.2970 1.8433 -63.0674 0.0000 8 1 2 27.1336 0.7579 26.5556 0.0000 9 1 2 26.6691 0.6656 -26.3474 0.0000 0 2 2 74.2645 0.5780 -77.1531 0.0000 1 2 2 88.1189 1.3130 -87.3478 0.0000 2 2 2 61.7396 1.0098 -61.5782 0.0000 3 2 2 44.6977 0.3425 -45.5611 0.0000 4 2 2 114.9428 2.1274 -117.3232 0.0000 5 2 2 66.3430 0.9900 66.4971 0.0000 6 2 2 16.3861 0.7694 -15.3913 0.0000 7 2 2 5.5129 3.6354 5.4089 0.0000 8 2 2 42.8099 1.0119 -42.5412 0.0000 9 2 2 43.8249 0.5682 -43.7645 0.0000 1 3 2 41.7967 0.7427 -41.9820 0.0000 2 3 2 35.7792 0.3566 37.2628 0.0000 3 3 2 111.5225 0.3282 -112.9145 0.0000 4 3 2 49.2264 1.0712 -49.1669 0.0000 5 3 2 63.8282 0.4075 -63.4935 0.0000 6 3 2 1.9319 3.8327 -2.3309 0.0000 7 3 2 12.2864 0.9123 -11.8618 0.0000 8 3 2 11.6363 4.1484 6.0268 0.0000 9 3 2 27.9025 0.6693 -27.5600 0.0000 0 4 2 162.9040 5.4637 -165.1440 0.0000 1 4 2 5.2268 2.0041 -5.8448 0.0000 2 4 2 78.9207 0.3339 -79.4447 0.0000 3 4 2 14.7031 0.7281 -14.7439 0.0000 4 4 2 52.8504 0.3964 53.7615 0.0000 5 4 2 5.0601 2.7847 1.4140 0.0000 6 4 2 84.2283 0.4299 -84.1373 0.0000 7 4 2 0.0000 3.2726 0.0482 0.0000 8 4 2 51.6836 0.5207 -51.1831 0.0000 1 5 2 45.2537 1.6529 -44.4496 0.0000 2 5 2 59.1189 0.6611 -60.9197 0.0000 3 5 2 66.6407 0.8735 -66.2115 0.0000 4 5 2 29.9019 0.5168 30.3566 0.0000 5 5 2 53.6039 0.4375 -53.3999 0.0000 6 5 2 6.2780 2.3439 4.3582 0.0000 7 5 2 18.1121 1.4246 -17.7645 0.0000 8 5 2 15.7174 0.8747 -16.0319 0.0000 0 6 2 83.2740 0.5035 -83.8352 0.0000 1 6 2 28.2927 0.5931 27.7999 0.0000 2 6 2 28.9447 0.4950 -28.8496 0.0000 3 6 2 18.1952 0.6412 18.4172 0.0000 4 6 2 52.3612 0.4841 -51.7999 0.0000 5 6 2 42.6593 0.4823 -42.0604 0.0000 6 6 2 7.2378 1.9716 -8.5513 0.0000 7 6 2 14.1269 0.9333 -14.2386 0.0000 1 7 2 62.0717 0.8535 -62.6560 0.0000 2 7 2 1.6387 3.0471 3.1865 0.0000 3 7 2 15.0115 0.7975 -14.4529 0.0000 4 7 2 10.1934 1.1865 -9.9760 0.0000 5 7 2 16.1360 0.8136 -15.9853 0.0000 6 7 2 8.1170 1.8737 7.6873 0.0000 7 7 2 43.0650 0.5641 -42.8784 0.0000 0 8 2 17.3436 0.7479 18.3619 0.0000 1 8 2 11.8040 0.9853 12.0297 0.0000 2 8 2 51.7944 0.4582 -51.5553 0.0000 3 8 2 0.0000 4.7851 -0.9184 0.0000 4 8 2 38.2698 0.5286 -38.2267 0.0000 5 8 2 14.6053 0.8840 -14.2618 0.0000 6 8 2 31.4135 1.1071 -32.3484 0.0000 1 9 2 39.7634 1.5790 -39.5862 0.0000 2 9 2 11.5582 1.2637 11.1317 0.0000 3 9 2 8.2632 1.7764 -7.8305 0.0000 4 9 2 2.0163 4.4483 -2.0105 0.0000 0 10 2 21.5549 0.7093 -21.1522 0.0000 1 10 2 19.4429 0.8348 -17.9021 0.0000 1 0 3 76.7535 9.2018 71.0888 0.0000 3 0 3 91.6417 5.7491 -89.5754 0.0000 5 0 3 9.6962 3.2015 -7.0268 0.0000 7 0 3 28.6113 0.5953 28.8115 0.0000 9 0 3 10.7700 1.4527 10.9821 0.0000 0 1 3 60.3531 1.1501 -60.1486 0.0000 1 1 3 19.7165 1.3904 18.4694 0.0000 2 1 3 5.4136 2.1697 1.7542 0.0000 3 1 3 50.0530 2.0524 50.0143 0.0000 4 1 3 43.0604 2.2842 43.1423 0.0000 5 1 3 65.5111 2.3072 -66.4254 0.0000 6 1 3 6.5600 4.8663 -9.5710 0.0000 7 1 3 15.6868 1.0289 15.9488 0.0000 8 1 3 21.0255 1.0356 -21.1755 0.0000 9 1 3 16.0333 1.2353 15.6337 0.0000 1 2 3 14.0549 0.6847 -12.1427 0.0000 2 2 3 50.1168 1.8171 -50.4658 0.0000 3 2 3 23.1242 0.5337 22.0082 0.0000 4 2 3 24.0715 0.5760 23.5709 0.0000 5 2 3 18.3855 0.7422 -18.3924 0.0000 6 2 3 31.8921 0.5388 32.5868 0.0000 7 2 3 10.5940 3.4957 9.5440 0.0000 8 2 3 25.9180 0.6668 -25.7321 0.0000 9 2 3 9.9263 1.7994 -9.7305 0.0000 0 3 3 53.6116 6.9525 49.6218 0.0000 1 3 3 42.0859 0.6899 42.8738 0.0000 2 3 3 0.0000 3.1211 -4.0212 0.0000 3 3 3 15.5550 0.7429 -15.4508 0.0000 4 3 3 41.0082 0.4676 -40.6566 0.0000 5 3 3 2.7247 3.2792 2.1406 0.0000 6 3 3 11.5754 1.0976 10.3604 0.0000 7 3 3 20.4257 1.6229 -20.7108 0.0000 8 3 3 19.1712 0.7716 18.1232 0.0000 1 4 3 30.5140 0.5024 -30.5098 0.0000 2 4 3 5.7680 2.5409 -3.9737 0.0000 3 4 3 22.8628 0.6020 22.6453 0.0000 4 4 3 7.1163 4.4133 4.4090 0.0000 5 4 3 31.7261 0.8458 32.1113 0.0000 6 4 3 4.1955 3.3386 0.0536 0.0000 7 4 3 38.6576 0.5609 -38.5038 0.0000 8 4 3 0.0000 4.3798 -3.3201 0.0000 0 5 3 43.9149 0.5796 44.9392 0.0000 1 5 3 42.9580 0.4591 -42.8820 0.0000 2 5 3 9.3699 1.7609 -6.5115 0.0000 3 5 3 9.7755 1.2303 11.4316 0.0000 4 5 3 30.5101 0.5344 -31.9350 0.0000 5 5 3 3.2154 4.6756 0.9879 0.0000 6 5 3 6.7710 2.3764 6.2140 0.0000 7 5 3 16.1265 0.8852 16.2863 0.0000 1 6 3 10.7476 1.1964 -12.1504 0.0000 2 6 3 31.2457 0.5293 31.5758 0.0000 3 6 3 16.7995 0.9027 17.7753 0.0000 4 6 3 16.8821 0.8764 -16.4155 0.0000 5 6 3 12.6784 2.6125 -9.8478 0.0000 6 6 3 19.3551 0.7674 -18.8777 0.0000 7 6 3 4.0419 3.4079 5.6997 0.0000 0 7 3 34.6547 0.5200 -33.7332 0.0000 1 7 3 0.0000 3.2032 -1.0397 0.0000 2 7 3 5.3702 3.5729 7.0943 0.0000 3 7 3 28.0253 0.7208 -28.6700 0.0000 4 7 3 22.7978 0.6807 21.3212 0.0000 5 7 3 37.7727 0.5645 37.7471 0.0000 6 7 3 10.4360 1.3479 -10.3362 0.0000 1 8 3 23.7972 1.0540 23.6129 0.0000 2 8 3 4.7684 3.4154 -3.3278 0.0000 3 8 3 31.6261 0.7513 -31.7488 0.0000 4 8 3 0.0000 3.3296 0.9210 0.0000 5 8 3 0.0000 5.2254 -1.2673 0.0000 0 9 3 19.2489 0.8386 -19.4105 0.0000 1 9 3 0.0000 3.3257 0.4116 0.0000 2 9 3 0.0000 3.2713 -1.7902 0.0000 3 9 3 21.8347 0.7484 22.4323 0.0000 0 0 4 202.3388 3.7532 202.0706 0.0000 2 0 4 22.6611 0.6085 22.7782 0.0000 4 0 4 8.0811 2.0261 4.6543 0.0000 6 0 4 46.2608 2.8224 45.7689 0.0000 8 0 4 67.9581 4.7782 68.6401 0.0000 1 1 4 52.1599 0.4775 51.6696 0.0000 2 1 4 22.2243 1.1070 22.6246 0.0000 3 1 4 75.8324 4.6156 75.6416 0.0000 4 1 4 7.1572 2.3197 -8.2107 0.0000 5 1 4 52.5663 3.0602 52.2276 0.0000 6 1 4 24.9446 1.9771 -24.3713 0.0000 7 1 4 20.8406 0.7404 19.7716 0.0000 8 1 4 33.6846 1.6070 32.6336 0.0000 0 2 4 31.2661 0.9845 32.5340 0.0000 1 2 4 48.6438 0.4673 -48.4780 0.0000 2 2 4 93.1474 4.9098 91.7086 0.0000 3 2 4 27.8894 2.0818 -28.2707 0.0000 4 2 4 26.9089 0.6125 25.6844 0.0000 5 2 4 46.5450 2.6591 47.3513 0.0000 6 2 4 48.0167 0.5063 48.1804 0.0000 7 2 4 12.4162 1.1296 13.2559 0.0000 8 2 4 22.4512 0.7803 23.0155 0.0000 1 3 4 79.4766 3.2597 77.0702 0.0000 2 3 4 10.7344 5.1464 7.6482 0.0000 3 3 4 28.3159 1.8776 29.6089 0.0000 4 3 4 11.3524 1.2997 -10.5952 0.0000 5 3 4 31.7044 0.7225 31.5144 0.0000 6 3 4 9.9466 1.3389 10.4341 0.0000 7 3 4 49.4527 0.5415 48.1091 0.0000 8 3 4 1.2660 3.4233 -0.2582 0.0000 0 4 4 23.9723 1.4603 24.0149 0.0000 1 4 4 9.9478 1.9032 -9.3183 0.0000 2 4 4 26.9274 1.1597 27.3562 0.0000 3 4 4 0.0000 3.3860 -2.9867 0.0000 4 4 4 107.9602 0.7232 107.0155 0.0000 5 4 4 12.7037 1.1226 14.2379 0.0000 6 4 4 11.2338 2.6550 11.9297 0.0000 7 4 4 5.3881 4.0090 5.2400 0.0000 1 5 4 56.6667 0.8136 57.2254 0.0000 2 5 4 21.8817 0.6904 -21.2557 0.0000 3 5 4 25.8944 0.6366 25.4119 0.0000 4 5 4 20.6112 0.7615 19.2186 0.0000 5 5 4 31.6966 0.5887 31.8185 0.0000 6 5 4 8.4041 1.8822 9.4892 0.0000 7 5 4 33.9001 0.6390 34.7472 0.0000 0 6 4 3.1961 5.3963 -2.1289 0.0000 1 6 4 29.7947 0.6194 29.7747 0.0000 2 6 4 59.3962 0.5541 59.8670 0.0000 3 6 4 20.0340 0.7838 20.2582 0.0000 4 6 4 27.6204 0.6403 29.9016 0.0000 5 6 4 24.9022 0.7370 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