# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # #data_sn14 data_I _shelx_title ' SN14m in P2(1)/n' _shelx_refln_list_code 3 _shelx_F_calc_maximum 199.87 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7564 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.8364 _cell_length_b 19.4649 _cell_length_c 12.6722 _cell_angle_alpha 90.000 _cell_angle_beta 103.926 _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 72.7378 0.8660 -72.6496 0.0000 4 0 0 45.3233 0.5517 -42.6363 0.0000 6 0 0 7.4815 0.2385 -6.2934 0.0000 8 0 0 2.4310 0.6139 2.1650 0.0000 1 1 0 55.2746 0.5113 -55.1971 0.0000 2 1 0 28.1913 0.2461 -27.6972 0.0000 3 1 0 29.8028 0.2641 -28.7256 0.0000 4 1 0 66.6934 0.5632 -65.3500 0.0000 5 1 0 64.3832 0.5464 60.6097 0.0000 6 1 0 15.0495 0.1781 -16.0235 0.0000 7 1 0 8.7255 0.1749 -8.0370 0.0000 8 1 0 12.9457 0.2772 13.2015 0.0000 9 1 0 0.9188 1.0273 1.3089 0.0000 0 2 0 55.5492 0.6527 52.5640 0.0000 1 2 0 137.4076 1.3185 131.2885 0.0000 2 2 0 39.2513 0.3863 40.0000 0.0000 3 2 0 65.9086 0.5553 64.2175 0.0000 4 2 0 2.5426 0.2542 2.6573 0.0000 5 2 0 30.6338 0.2775 -29.1834 0.0000 6 2 0 8.6307 0.1997 8.9644 0.0000 7 2 0 6.8195 0.2189 6.8899 0.0000 8 2 0 2.9360 0.3905 -2.8164 0.0000 9 2 0 9.3476 0.4151 8.9071 0.0000 10 2 0 5.5890 0.4806 -6.2405 0.0000 1 3 0 1.5327 0.1472 0.7462 0.0000 2 3 0 124.3984 1.0409 -122.3862 0.0000 3 3 0 55.8705 0.4741 56.1592 0.0000 4 3 0 3.2875 0.1731 3.3328 0.0000 5 3 0 20.8757 0.2087 -21.0253 0.0000 6 3 0 15.5084 0.1844 -15.5259 0.0000 7 3 0 6.1231 0.1797 5.8386 0.0000 8 3 0 3.5586 0.5033 -3.0995 0.0000 9 3 0 4.6398 0.5146 -4.5948 0.0000 10 3 0 2.5163 0.8303 2.1823 0.0000 0 4 0 204.7642 2.3700 -199.8689 0.0000 1 4 0 2.2318 0.4665 2.0306 0.0000 2 4 0 10.5530 0.1291 -11.0041 0.0000 3 4 0 22.9128 0.2148 21.7685 0.0000 4 4 0 25.6526 0.2397 24.1513 0.0000 5 4 0 11.7973 0.1659 11.9042 0.0000 6 4 0 21.1710 0.2162 20.8615 0.0000 7 4 0 2.1597 0.2898 2.1975 0.0000 8 4 0 3.9938 0.3405 3.5762 0.0000 9 4 0 5.5511 0.4839 -4.5148 0.0000 10 4 0 11.6766 0.4601 -10.3085 0.0000 1 5 0 114.3722 1.4954 111.9436 0.0000 2 5 0 5.8615 0.1281 5.9491 0.0000 3 5 0 23.7303 0.2229 22.6615 0.0000 4 5 0 13.5364 0.1612 -12.3347 0.0000 5 5 0 37.8057 0.3363 -36.6440 0.0000 6 5 0 13.8909 0.1760 -13.3135 0.0000 7 5 0 22.2527 0.2704 21.9335 0.0000 8 5 0 10.4356 0.2810 10.2200 0.0000 9 5 0 14.9996 0.4577 -15.4755 0.0000 10 5 0 20.9221 0.5279 -21.4621 0.0000 11 5 0 5.8833 0.5581 -5.8756 0.0000 0 6 0 41.8187 0.5017 -40.4414 0.0000 1 6 0 28.1996 0.2498 29.4836 0.0000 2 6 0 37.6663 0.3763 38.0492 0.0000 3 6 0 22.6093 0.2226 22.6822 0.0000 4 6 0 22.5365 0.2209 -21.2141 0.0000 5 6 0 12.2980 0.1673 -12.3761 0.0000 6 6 0 6.9811 0.1969 -7.1534 0.0000 7 6 0 5.2262 0.2404 6.0563 0.0000 8 6 0 13.9648 0.2921 14.1676 0.0000 9 6 0 4.3097 0.6233 -4.3448 0.0000 10 6 0 4.7743 0.6252 -3.5739 0.0000 11 6 0 4.9052 0.6694 -3.6822 0.0000 1 7 0 51.2815 0.4311 49.3536 0.0000 2 7 0 2.3755 0.1931 2.1746 0.0000 3 7 0 5.5311 0.3116 6.2413 0.0000 4 7 0 9.8633 0.1660 10.1864 0.0000 5 7 0 13.2475 0.1737 -12.5922 0.0000 6 7 0 33.2538 0.3607 -32.9660 0.0000 7 7 0 21.6272 0.2782 -21.4310 0.0000 8 7 0 5.5010 0.3244 5.0854 0.0000 9 7 0 4.9052 0.6085 5.2041 0.0000 10 7 0 3.7323 0.7198 2.6862 0.0000 11 7 0 3.7884 0.7879 -3.6389 0.0000 0 8 0 54.9304 0.6526 -54.4052 0.0000 1 8 0 33.8219 0.2976 -32.3429 0.0000 2 8 0 39.1221 0.3960 -38.8678 0.0000 3 8 0 4.6914 0.1763 -4.9898 0.0000 4 8 0 8.8583 0.1715 -7.9066 0.0000 5 8 0 1.6691 0.2704 2.3348 0.0000 6 8 0 21.5937 0.2735 22.4983 0.0000 7 8 0 0.0000 0.7477 -1.3437 0.0000 8 8 0 18.0607 0.3317 -18.0439 0.0000 9 8 0 1.9491 1.0720 1.4607 0.0000 10 8 0 0.0000 1.1253 0.1528 0.0000 11 8 0 1.1253 1.2155 -0.8238 0.0000 12 8 0 3.3760 0.7957 -3.4287 0.0000 1 9 0 24.8501 0.2372 24.9375 0.0000 2 9 0 18.1738 0.2239 18.0751 0.0000 3 9 0 49.7811 0.4946 -47.5700 0.0000 4 9 0 21.8604 0.2674 23.2524 0.0000 5 9 0 9.3832 0.2189 9.7999 0.0000 6 9 0 13.7083 0.3378 13.5492 0.0000 7 9 0 3.4548 0.3135 -2.6834 0.0000 8 9 0 23.4098 0.4016 -23.4146 0.0000 9 9 0 1.0000 1.1253 0.0044 0.0000 10 9 0 7.9040 0.5665 8.4011 0.0000 11 9 0 0.0000 1.2155 0.5171 0.0000 12 9 0 0.0000 1.2155 1.4458 0.0000 0 10 0 19.1204 0.3512 -21.4577 0.0000 1 10 0 15.1973 0.1791 14.4029 0.0000 2 10 0 17.7568 0.1948 17.8150 0.0000 3 10 0 47.2685 0.5821 -45.6067 0.0000 4 10 0 12.4313 0.2253 -12.1764 0.0000 5 10 0 5.0136 0.3136 -5.8912 0.0000 6 10 0 14.6034 0.3672 -14.7066 0.0000 7 10 0 9.6651 0.2483 9.6015 0.0000 8 10 0 11.4266 0.3124 -11.4003 0.0000 9 10 0 6.9975 0.5545 7.7057 0.0000 10 10 0 3.7884 0.7879 -3.6104 0.0000 11 10 0 5.4745 0.6543 -5.0729 0.0000 12 10 0 0.0000 1.1253 0.6102 0.0000 1 11 0 0.6497 0.5627 0.9878 0.0000 2 11 0 1.0203 0.5517 -0.9530 0.0000 3 11 0 2.1485 0.3006 -1.1202 0.0000 4 11 0 19.9166 0.9367 19.5883 0.0000 5 11 0 10.3896 0.5458 -10.6190 0.0000 6 11 0 20.9101 0.6209 20.7534 0.0000 7 11 0 30.2841 0.4384 29.6023 0.0000 8 11 0 7.4078 0.5238 -7.2544 0.0000 9 11 0 7.2639 0.5753 -8.0657 0.0000 10 11 0 3.0474 0.7836 3.0891 0.0000 11 11 0 8.0888 0.5904 -7.0243 0.0000 12 11 0 1.1253 1.2994 -0.7921 0.0000 0 12 0 32.3754 0.4236 31.8372 0.0000 1 12 0 9.2403 0.1732 -9.5239 0.0000 2 12 0 37.4026 0.3360 37.6596 0.0000 3 12 0 3.2287 0.2802 -3.5826 0.0000 4 12 0 6.3493 0.2992 -6.2552 0.0000 5 12 0 3.5429 0.3158 -3.8964 0.0000 6 12 0 33.9215 0.4724 -33.6243 0.0000 7 12 0 12.5735 0.3270 -11.8391 0.0000 8 12 0 5.5890 0.5875 5.5226 0.0000 9 12 0 7.6323 0.5475 6.8193 0.0000 10 12 0 6.3325 0.6128 -5.8134 0.0000 11 12 0 8.3456 0.6080 8.1576 0.0000 12 12 0 2.9773 0.9023 1.9413 0.0000 1 13 0 13.9929 0.1970 -13.9698 0.0000 2 13 0 4.0834 0.2110 4.2417 0.0000 3 13 0 12.3292 0.1892 -13.1800 0.0000 4 13 0 12.0750 0.2880 -12.6227 0.0000 5 13 0 7.8035 0.2570 8.1109 0.0000 6 13 0 6.8619 0.7177 6.9630 0.0000 7 13 0 11.3069 0.5148 12.4240 0.0000 8 13 0 13.1876 0.5206 13.2431 0.0000 9 13 0 13.2036 0.5425 -13.3250 0.0000 10 13 0 3.8437 0.7766 3.1790 0.0000 11 13 0 5.7011 0.6806 -5.2893 0.0000 0 14 0 8.9708 0.2698 8.9602 0.0000 1 14 0 6.7397 0.1930 -6.4838 0.0000 2 14 0 5.9922 0.2106 -6.0704 0.0000 3 14 0 19.4836 0.2682 20.7003 0.0000 4 14 0 5.4422 0.2732 5.3482 0.0000 5 14 0 0.0000 0.8263 0.9300 0.0000 6 14 0 11.8867 0.3360 11.8051 0.0000 7 14 0 0.0000 1.0273 -1.0399 0.0000 8 14 0 2.8320 0.8432 2.3686 0.0000 9 14 0 7.2056 0.6214 -7.6198 0.0000 10 14 0 7.1172 0.6291 -7.3725 0.0000 11 14 0 5.9547 0.7018 5.7432 0.0000 1 15 0 4.5442 0.3318 -4.7167 0.0000 2 15 0 15.5516 0.2108 16.5006 0.0000 3 15 0 4.3519 0.3578 4.2229 0.0000 4 15 0 6.9531 0.2684 -7.3281 0.0000 5 15 0 4.9284 0.3147 -3.6023 0.0000 6 15 0 4.7117 0.4751 -4.2732 0.0000 7 15 0 10.4066 0.8605 -10.5886 0.0000 8 15 0 8.3203 0.5381 9.0454 0.0000 9 15 0 0.0000 1.1253 -0.5792 0.0000 10 15 0 3.3760 0.8841 -3.7545 0.0000 0 16 0 40.3260 0.5255 40.8275 0.0000 1 16 0 3.7528 0.2869 3.6385 0.0000 2 16 0 17.4893 0.2660 -17.8456 0.0000 3 16 0 0.8773 0.9509 1.3640 0.0000 4 16 0 5.3094 0.3416 5.7021 0.0000 5 16 0 16.6534 0.2415 16.9152 0.0000 6 16 0 11.3898 0.3521 11.4493 0.0000 7 16 0 1.9053 0.9399 -1.8068 0.0000 8 16 0 3.7323 0.7997 3.2332 0.0000 9 16 0 1.2994 1.2994 -2.5449 0.0000 10 16 0 1.9491 1.3782 -2.6842 0.0000 1 17 0 20.9075 0.2780 21.5742 0.0000 2 17 0 3.9780 0.3800 -4.2180 0.0000 3 17 0 1.9693 0.4903 -1.5730 0.0000 4 17 0 3.2276 0.3893 -3.5613 0.0000 5 17 0 3.2181 0.4418 2.4287 0.0000 6 17 0 2.0200 0.5972 1.7024 0.0000 7 17 0 7.7535 0.5389 -7.9710 0.0000 8 17 0 1.2994 1.2994 -2.8301 0.0000 9 17 0 2.3425 1.1468 0.6983 0.0000 0 18 0 27.2174 0.4071 27.5203 0.0000 1 18 0 20.6003 0.2517 20.9089 0.0000 2 18 0 2.6113 0.5160 2.1348 0.0000 3 18 0 2.2128 0.4894 1.7879 0.0000 4 18 0 9.4329 0.2728 -10.0231 0.0000 5 18 0 2.7894 0.3964 -2.3542 0.0000 6 18 0 6.3419 0.2862 6.5389 0.0000 7 18 0 2.0118 1.0386 1.8607 0.0000 8 18 0 1.5914 1.3782 -1.6239 0.0000 9 18 0 2.9773 1.0025 2.6916 0.0000 1 19 0 3.0491 0.4120 3.7237 0.0000 2 19 0 4.0686 0.3514 -4.1181 0.0000 3 19 0 6.2930 0.4492 5.8758 0.0000 4 19 0 10.6566 0.2800 -10.7632 0.0000 5 19 0 0.7224 0.8094 -0.7975 0.0000 6 19 0 0.7640 0.8654 -0.4076 0.0000 7 19 0 1.4830 0.7913 0.1880 0.0000 8 19 0 3.7323 0.9597 3.2545 0.0000 0 20 0 17.3845 0.4121 -17.5004 0.0000 1 20 0 2.7497 0.4776 -2.0146 0.0000 2 20 0 4.7748 0.3832 4.7103 0.0000 3 20 0 0.9188 0.9463 1.9495 0.0000 4 20 0 3.9869 0.3729 3.7359 0.0000 5 20 0 1.6576 0.6525 -1.9924 0.0000 6 20 0 0.4838 0.8351 0.6969 0.0000 7 20 0 1.3278 0.9709 1.8965 0.0000 1 21 0 1.8255 0.6243 1.8217 0.0000 2 21 0 0.9427 0.8977 0.9308 0.0000 3 21 0 3.5020 0.4409 3.4191 0.0000 4 21 0 8.0510 0.3121 7.6071 0.0000 5 21 0 1.8407 0.6070 -1.7365 0.0000 6 21 0 6.5647 0.3806 -6.2550 0.0000 7 21 0 2.4053 0.7116 1.8480 0.0000 0 22 0 0.0000 1.1253 0.3120 0.0000 1 22 0 8.1939 0.3080 -8.0631 0.0000 2 22 0 3.8244 0.4340 3.1320 0.0000 3 22 0 6.4659 0.3369 -6.8408 0.0000 4 22 0 2.6237 0.5449 -1.4783 0.0000 5 22 0 0.8084 1.0026 0.3787 0.0000 6 22 0 4.1548 0.6429 3.3530 0.0000 1 23 0 4.0175 0.5253 3.6434 0.0000 2 23 0 7.1978 0.3352 7.0896 0.0000 3 23 0 1.4919 1.1213 0.2540 0.0000 4 23 0 4.9892 0.3905 5.0909 0.0000 5 23 0 0.4267 0.9164 0.2002 0.0000 6 23 0 2.5907 0.8025 -3.2491 0.0000 0 24 0 4.2106 0.7089 3.8763 0.0000 1 24 0 1.0341 1.2155 0.6129 0.0000 2 24 0 0.0000 1.0221 0.8457 0.0000 3 24 0 1.7517 0.8161 1.1221 0.0000 4 24 0 1.3923 1.4002 -0.5949 0.0000 5 24 0 6.2991 0.6634 -5.9092 0.0000 1 25 0 0.0000 1.3394 -0.8103 0.0000 2 25 0 1.5196 1.5579 -2.1025 0.0000 3 25 0 0.0000 1.1234 -1.0305 0.0000 -7 0 1 25.4766 0.3562 -23.9416 0.0000 -5 0 1 53.1080 0.6801 50.1966 0.0000 -3 0 1 182.5437 2.1531 -170.2933 0.0000 -1 0 1 113.3107 1.3528 -109.0614 0.0000 1 0 1 53.6195 0.9129 52.9582 0.0000 3 0 1 96.3337 1.1436 -90.5107 0.0000 5 0 1 19.4897 0.2747 -19.7451 0.0000 7 0 1 22.0900 0.4729 20.8906 0.0000 9 0 1 13.5039 0.4200 -14.6057 0.0000 -9 1 1 9.3702 0.3823 -9.3240 0.0000 -8 1 1 11.9866 0.2732 11.9173 0.0000 -7 1 1 2.8419 0.2577 -2.6088 0.0000 -6 1 1 30.4625 0.2805 -27.6833 0.0000 -5 1 1 41.5257 0.3621 -39.2582 0.0000 -4 1 1 4.8936 0.1428 4.6175 0.0000 -3 1 1 16.1550 0.2507 19.0301 0.0000 -2 1 1 165.6836 1.3885 -159.6468 0.0000 -1 1 1 27.2122 0.2398 27.0062 0.0000 0 1 1 56.4973 0.6811 55.7213 0.0000 1 1 1 58.2242 0.7014 57.6044 0.0000 2 1 1 20.9942 0.1915 -21.2714 0.0000 3 1 1 82.2044 0.6907 -78.9590 0.0000 4 1 1 62.8788 0.5321 59.4854 0.0000 5 1 1 10.2883 0.1429 -9.9724 0.0000 6 1 1 7.0302 0.1619 7.0194 0.0000 7 1 1 3.9432 0.3211 -4.5769 0.0000 8 1 1 10.9222 0.2797 11.2500 0.0000 9 1 1 0.0000 0.9188 -0.4344 0.0000 -9 2 1 5.3181 0.4490 -5.8220 0.0000 -8 2 1 3.4817 0.2970 3.6431 0.0000 -7 2 1 8.2885 0.2469 -8.5041 0.0000 -6 2 1 10.3734 0.1605 10.4206 0.0000 -5 2 1 1.1662 0.3351 -2.2009 0.0000 -4 2 1 24.8905 0.2322 24.9046 0.0000 -3 2 1 26.5014 0.2378 -24.9570 0.0000 -2 2 1 45.5311 0.4491 -42.6175 0.0000 -1 2 1 58.2074 0.4907 -58.8302 0.0000 0 2 1 57.7125 0.5643 -57.3372 0.0000 1 2 1 21.5719 0.2234 22.5210 0.0000 2 2 1 198.7445 1.6604 188.8175 0.0000 3 2 1 74.3204 0.6249 -72.0981 0.0000 4 2 1 50.8059 0.4346 49.9325 0.0000 5 2 1 17.0797 0.1826 18.3242 0.0000 6 2 1 25.0119 0.2411 -24.9591 0.0000 7 2 1 16.3735 0.2273 15.9020 0.0000 8 2 1 6.3329 0.2999 -6.4712 0.0000 9 2 1 3.3129 0.6307 -2.5628 0.0000 10 2 1 7.2929 0.4911 6.5401 0.0000 -10 3 1 5.1569 0.5209 5.4937 0.0000 -9 3 1 14.7870 0.4441 -15.4531 0.0000 -8 3 1 24.2687 0.3413 -24.6726 0.0000 -7 3 1 7.1304 0.1699 6.1319 0.0000 -6 3 1 4.4882 0.1673 -5.9392 0.0000 -5 3 1 31.1554 0.2837 -28.3355 0.0000 -4 3 1 3.3799 0.1335 -3.0859 0.0000 -3 3 1 56.6595 0.4826 -56.8406 0.0000 -2 3 1 78.2923 0.7571 79.8008 0.0000 -1 3 1 74.9409 0.7127 75.1858 0.0000 0 3 1 1.1836 0.1820 -0.2268 0.0000 1 3 1 14.9883 0.1761 14.3511 0.0000 2 3 1 125.4953 1.4960 122.8039 0.0000 3 3 1 38.5903 0.3343 -36.7161 0.0000 4 3 1 28.6179 0.2591 -27.0651 0.0000 5 3 1 8.6344 0.1493 9.1427 0.0000 6 3 1 18.7994 0.2012 -18.4410 0.0000 7 3 1 7.6826 0.4595 8.0825 0.0000 8 3 1 14.3093 0.2939 14.4857 0.0000 9 3 1 1.5914 0.9378 -0.4756 0.0000 10 3 1 6.6257 0.4955 6.1924 0.0000 -10 4 1 16.4749 0.4892 17.5609 0.0000 -9 4 1 12.4973 0.4299 -12.1259 0.0000 -8 4 1 11.4678 0.2301 -11.4040 0.0000 -7 4 1 1.9336 0.3800 0.9568 0.0000 -6 4 1 7.4234 0.1793 7.0591 0.0000 -5 4 1 25.4231 0.2417 -23.7159 0.0000 -4 4 1 54.4046 0.4663 51.8370 0.0000 -3 4 1 11.4130 0.1757 -11.6709 0.0000 -2 4 1 15.5394 0.1403 13.1440 0.0000 -1 4 1 0.3473 0.3568 1.3534 0.0000 0 4 1 9.0407 0.1156 -9.4924 0.0000 1 4 1 25.2420 0.2615 -25.8670 0.0000 2 4 1 2.5990 0.1894 0.5410 0.0000 3 4 1 41.4880 0.3587 40.0350 0.0000 4 4 1 43.2969 0.3756 -42.9618 0.0000 5 4 1 0.0000 0.5792 -0.7378 0.0000 6 4 1 4.4695 0.1737 4.1250 0.0000 7 4 1 9.8226 0.2066 10.1686 0.0000 8 4 1 23.4435 0.5347 23.7141 0.0000 9 4 1 9.2569 0.4514 8.8507 0.0000 10 4 1 0.0000 1.1253 2.0981 0.0000 11 4 1 3.5586 0.7549 -2.7473 0.0000 -11 5 1 4.4541 0.6031 -4.8863 0.0000 -10 5 1 0.0000 1.1253 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