# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_hel1_p2a_19hln _shelx_title ' hel1_P2a_1 in P2/a' _shelx_refln_list_code 3 _shelx_F_calc_maximum 272.37 _exptl_crystal_F_000 943.90 _reflns_d_resolution_high 0.7781 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' '-x, -y, -z' 'x-1/2, -y, z' _cell_length_a 18.6091 _cell_length_b 4.6307 _cell_length_c 10.1433 _cell_angle_alpha 90.000 _cell_angle_beta 111.475 _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 14.7584 0.4850 15.4162 0.0000 4 0 0 18.1060 0.6212 16.8358 0.0000 6 0 0 42.8096 0.9315 -41.7232 0.0000 8 0 0 35.5197 0.8924 36.4672 0.0000 10 0 0 229.7483 4.2212 -219.6909 0.0000 12 0 0 26.8221 1.0293 28.0250 0.0000 14 0 0 161.9520 3.0084 -158.8356 0.0000 16 0 0 24.6976 1.3248 -23.4900 0.0000 18 0 0 9.6111 2.3405 6.1436 0.0000 20 0 0 116.3979 2.3015 110.6382 0.0000 22 0 0 4.5940 4.4993 3.6540 0.0000 0 1 0 161.3359 2.1454 156.7849 0.0000 1 1 0 10.5854 0.3020 9.5303 0.0000 2 1 0 50.7493 0.5251 50.9280 0.0000 3 1 0 7.1122 0.8130 5.5539 0.0000 4 1 0 166.3007 1.3764 170.3052 0.0000 5 1 0 51.2769 0.5297 -50.0459 0.0000 6 1 0 76.8311 0.7582 78.4226 0.0000 7 1 0 150.0333 1.7991 -142.9581 0.0000 8 1 0 20.9939 0.4722 -22.1802 0.0000 9 1 0 8.0368 0.7434 7.3961 0.0000 10 1 0 232.9135 2.4657 -230.8872 0.0000 11 1 0 34.6323 0.6169 -35.1862 0.0000 12 1 0 0.5646 2.4955 0.8018 0.0000 13 1 0 16.3387 1.2360 -16.7221 0.0000 14 1 0 14.6765 1.3063 -13.1650 0.0000 15 1 0 49.7748 0.8679 50.1320 0.0000 16 1 0 39.3662 0.8718 -40.9374 0.0000 17 1 0 47.8378 0.8877 46.1064 0.0000 18 1 0 22.4555 0.9816 -22.3937 0.0000 19 1 0 7.8430 2.1142 5.1310 0.0000 20 1 0 78.6967 1.2218 75.1218 0.0000 21 1 0 17.5229 1.4296 16.1639 0.0000 0 2 0 153.2405 2.0134 165.0475 0.0000 1 2 0 23.0484 0.4038 23.5011 0.0000 2 2 0 12.2917 0.8080 13.7642 0.0000 3 2 0 61.3904 0.7029 -58.6755 0.0000 4 2 0 20.6604 0.3957 20.3722 0.0000 5 2 0 69.3100 0.6166 -68.3609 0.0000 6 2 0 6.8051 0.9985 -6.7187 0.0000 7 2 0 2.5299 1.4400 1.1453 0.0000 8 2 0 78.2187 0.6897 79.5633 0.0000 9 2 0 27.1650 0.4646 -27.1621 0.0000 10 2 0 69.4871 0.7600 -66.8571 0.0000 11 2 0 29.2968 0.5137 -28.5290 0.0000 12 2 0 3.7336 2.1275 3.9786 0.0000 13 2 0 29.7006 0.6428 31.5231 0.0000 14 2 0 84.8139 1.0110 -87.4124 0.0000 15 2 0 29.2356 0.7135 29.4210 0.0000 16 2 0 45.1347 0.8844 -46.2198 0.0000 17 2 0 0.0000 3.0858 -2.9198 0.0000 18 2 0 27.9460 0.9419 27.0484 0.0000 19 2 0 4.9738 3.2921 2.3832 0.0000 20 2 0 105.5213 1.5005 102.3718 0.0000 0 3 0 178.8303 2.3328 180.6400 0.0000 1 3 0 23.1582 0.4464 23.4202 0.0000 2 3 0 17.6430 0.5006 -18.5931 0.0000 3 3 0 4.9028 1.0084 -5.0210 0.0000 4 3 0 86.7497 0.8425 89.3535 0.0000 5 3 0 89.4185 0.8774 -88.0904 0.0000 6 3 0 35.0927 0.5030 38.2400 0.0000 7 3 0 59.0044 0.7364 60.4806 0.0000 8 3 0 3.9275 1.4448 -3.9174 0.0000 9 3 0 19.1878 0.6192 19.6398 0.0000 10 3 0 151.9813 1.6493 -152.9156 0.0000 11 3 0 34.2165 0.6303 -34.8847 0.0000 12 3 0 6.3944 1.4662 5.7149 0.0000 13 3 0 0.7753 2.9024 -2.2278 0.0000 14 3 0 13.3837 1.6425 -11.9556 0.0000 15 3 0 31.1131 1.5939 31.1802 0.0000 16 3 0 20.1416 1.1343 20.5008 0.0000 17 3 0 23.2670 1.1228 -23.8763 0.0000 18 3 0 35.2869 1.3184 -36.9714 0.0000 19 3 0 16.0096 1.8841 17.9161 0.0000 0 4 0 216.7564 2.8085 222.5663 0.0000 1 4 0 38.7441 0.5403 39.5024 0.0000 2 4 0 39.2880 0.6402 40.1914 0.0000 3 4 0 28.8449 0.7769 29.6077 0.0000 4 4 0 30.2487 0.6309 30.5431 0.0000 5 4 0 63.0186 0.8230 -63.9663 0.0000 6 4 0 43.1409 0.6707 -43.4650 0.0000 7 4 0 31.0604 0.8067 -30.3808 0.0000 8 4 0 16.6349 0.9681 15.9086 0.0000 9 4 0 20.2730 1.6770 20.8672 0.0000 10 4 0 72.1029 1.1413 -73.2810 0.0000 11 4 0 35.2027 1.0384 -35.2218 0.0000 12 4 0 11.6786 1.4820 10.9454 0.0000 13 4 0 6.0588 2.5226 -5.2130 0.0000 14 4 0 91.8384 1.3727 -91.6954 0.0000 15 4 0 47.9765 1.9128 48.9324 0.0000 16 4 0 21.2728 1.2068 -22.3461 0.0000 0 5 0 44.4169 1.3812 41.9586 0.0000 1 5 0 15.1500 1.1446 14.4859 0.0000 2 5 0 14.4470 2.4417 14.8683 0.0000 3 5 0 32.4159 0.9196 -32.7943 0.0000 4 5 0 97.3093 2.0122 98.3357 0.0000 5 5 0 69.4407 1.6712 -69.7713 0.0000 6 5 0 8.1994 2.7434 7.5770 0.0000 7 5 0 4.6688 3.9882 -4.0904 0.0000 8 5 0 8.7044 2.8779 -6.6103 0.0000 9 5 0 22.4803 1.6147 -20.9867 0.0000 10 5 0 94.0785 2.0596 -91.0876 0.0000 11 5 0 42.4465 1.5899 -41.7951 0.0000 -22 0 1 84.0923 1.8482 -83.1903 0.0000 -20 0 1 14.3892 2.0607 -11.9798 0.0000 -18 0 1 10.2250 2.2000 -8.1628 0.0000 -16 0 1 61.9968 1.4266 -60.3048 0.0000 -14 0 1 9.6996 1.7393 -9.0495 0.0000 -12 0 1 127.4206 2.4194 126.8990 0.0000 -10 0 1 103.0801 1.9591 104.6124 0.0000 -8 0 1 62.8061 1.2861 61.4398 0.0000 -6 0 1 125.5652 2.3696 128.1154 0.0000 -4 0 1 24.2367 0.5906 26.6496 0.0000 2 0 1 58.1683 0.8303 -59.1128 0.0000 4 0 1 144.5254 1.5689 -142.3565 0.0000 6 0 1 7.4433 0.8764 9.9865 0.0000 8 0 1 26.2131 1.1019 -25.7726 0.0000 10 0 1 9.0249 1.4162 -9.9523 0.0000 12 0 1 47.2842 1.1785 47.2034 0.0000 14 0 1 192.1336 3.5735 188.1127 0.0000 16 0 1 29.8079 1.2349 28.6264 0.0000 18 0 1 54.4372 1.3993 51.9034 0.0000 20 0 1 20.1756 1.6977 21.3863 0.0000 -22 1 1 47.0508 1.0482 -47.3935 0.0000 -21 1 1 10.5426 1.7941 -10.9727 0.0000 -20 1 1 49.5373 0.9740 -47.0156 0.0000 -19 1 1 0.7000 3.2957 0.6621 0.0000 -18 1 1 27.2503 0.9275 -26.0647 0.0000 -17 1 1 23.6551 0.9237 23.9361 0.0000 -16 1 1 81.4655 1.1981 -81.3465 0.0000 -15 1 1 43.1489 0.8125 -43.0049 0.0000 -14 1 1 64.8889 0.9777 63.0819 0.0000 -13 1 1 42.4644 0.7660 -43.4654 0.0000 -12 1 1 109.0830 1.4896 107.3409 0.0000 -11 1 1 39.6816 0.7056 39.4552 0.0000 -10 1 1 43.2423 0.8571 43.9262 0.0000 -9 1 1 38.0114 0.5530 37.2623 0.0000 -8 1 1 59.3652 0.7257 56.7013 0.0000 -7 1 1 11.9977 0.5688 11.3463 0.0000 -6 1 1 238.6426 2.5392 242.9859 0.0000 -5 1 1 5.5879 0.7913 4.1712 0.0000 -4 1 1 9.9577 0.6299 -7.8753 0.0000 -3 1 1 27.4308 0.4842 -27.4843 0.0000 -2 1 1 30.8103 0.5692 -28.2542 0.0000 -1 1 1 28.8772 0.3273 -26.7931 0.0000 0 1 1 6.9012 0.4308 7.3394 0.0000 1 1 1 8.1014 0.4008 -7.7747 0.0000 2 1 1 26.1957 0.6315 -24.8257 0.0000 3 1 1 20.1730 0.3216 18.9244 0.0000 4 1 1 260.8537 3.4154 -254.0555 0.0000 5 1 1 10.6949 0.4130 -10.6775 0.0000 6 1 1 16.8570 0.4640 17.9411 0.0000 7 1 1 56.6889 0.7459 53.5037 0.0000 8 1 1 11.5763 1.0390 -10.1487 0.0000 9 1 1 17.0047 0.8670 16.7880 0.0000 10 1 1 28.9216 0.5209 28.4543 0.0000 11 1 1 15.0109 1.1224 -14.7075 0.0000 12 1 1 62.4257 0.8000 62.6009 0.0000 13 1 1 11.0276 1.1822 10.9720 0.0000 14 1 1 128.8054 1.7583 124.5522 0.0000 15 1 1 13.9836 1.0967 13.3940 0.0000 16 1 1 6.8555 2.0704 -7.3326 0.0000 17 1 1 34.2798 1.0887 -32.6275 0.0000 18 1 1 80.7530 1.2152 75.4306 0.0000 19 1 1 21.0360 1.8713 -19.7003 0.0000 20 1 1 47.9374 0.9899 45.6852 0.0000 21 1 1 0.0000 3.6650 -4.1211 0.0000 -21 2 1 16.8331 1.3053 -16.6691 0.0000 -20 2 1 34.6314 0.9806 -35.2847 0.0000 -19 2 1 5.0614 3.9427 2.9779 0.0000 -18 2 1 19.4126 1.0304 19.8389 0.0000 -17 2 1 8.0129 1.7782 9.4571 0.0000 -16 2 1 63.7821 2.4407 -63.6804 0.0000 -15 2 1 23.1025 1.2503 23.8537 0.0000 -14 2 1 23.1420 0.6108 23.1464 0.0000 -13 2 1 4.5281 1.5590 -5.1411 0.0000 -12 2 1 63.0720 0.7079 62.2249 0.0000 -11 2 1 54.3158 0.6163 53.5537 0.0000 -10 2 1 62.9258 0.6706 64.4694 0.0000 -9 2 1 35.8494 0.7945 -34.5395 0.0000 -8 2 1 98.3742 0.9428 96.3376 0.0000 -7 2 1 43.6447 0.5186 -43.6740 0.0000 -6 2 1 230.7263 2.5851 234.9758 0.0000 -5 2 1 36.8077 0.4494 35.5323 0.0000 -4 2 1 15.1834 0.5704 -14.2717 0.0000 -3 2 1 29.4826 0.3890 27.6006 0.0000 -2 2 1 18.1776 0.4059 -17.0805 0.0000 -1 2 1 116.9035 1.5245 -115.7918 0.0000 0 2 1 32.9496 0.4438 -31.5445 0.0000 1 2 1 60.9273 0.6903 58.3947 0.0000 2 2 1 48.4679 0.5256 -48.5344 0.0000 3 2 1 22.8556 0.4428 22.6799 0.0000 4 2 1 199.0522 2.1031 -198.8481 0.0000 5 2 1 29.3573 0.3726 -29.3667 0.0000 6 2 1 48.8557 0.6667 51.5688 0.0000 7 2 1 12.7024 0.5950 -11.6857 0.0000 8 2 1 12.1450 0.4694 -10.9466 0.0000 9 2 1 64.5573 0.6100 63.9060 0.0000 10 2 1 17.2312 0.6491 -17.6885 0.0000 11 2 1 16.1059 0.6670 -16.6912 0.0000 12 2 1 18.7408 1.3190 19.1451 0.0000 13 2 1 3.0646 2.7055 -2.5795 0.0000 14 2 1 139.8414 1.5469 141.3142 0.0000 15 2 1 17.6627 0.8272 18.8026 0.0000 16 2 1 35.0701 0.7353 35.0580 0.0000 17 2 1 2.1321 3.9427 -2.5775 0.0000 18 2 1 53.4667 1.4056 55.7383 0.0000 19 2 1 24.7479 1.5700 -25.2969 0.0000 20 2 1 0.9162 4.3357 3.1813 0.0000 -19 3 1 7.1656 3.4959 6.2978 0.0000 -18 3 1 24.2008 1.4999 -25.7578 0.0000 -17 3 1 51.5152 1.3546 53.1104 0.0000 -16 3 1 55.8758 0.8187 -56.0541 0.0000 -15 3 1 5.9818 1.8043 4.3730 0.0000 -14 3 1 28.0535 0.7298 26.9168 0.0000 -13 3 1 39.2809 0.6622 39.6245 0.0000 -12 3 1 106.7168 1.2049 105.9751 0.0000 -11 3 1 34.6712 0.5521 34.7623 0.0000 -10 3 1 92.6189 0.9124 93.9051 0.0000 -9 3 1 5.5615 1.1965 -5.9410 0.0000 -8 3 1 13.6156 0.6671 13.4910 0.0000 -7 3 1 60.0738 0.6547 -61.3338 0.0000 -6 3 1 150.8569 1.4089 152.1744 0.0000 -5 3 1 11.2027 0.5735 11.3491 0.0000 -4 3 1 12.7584 0.5216 12.8219 0.0000 -3 3 1 27.1853 0.4570 -26.8480 0.0000 -2 3 1 18.1591 0.8330 -17.3105 0.0000 -1 3 1 40.7955 0.5133 -42.3336 0.0000 0 3 1 32.1356 0.4525 -31.2062 0.0000 1 3 1 12.1311 0.4954 -11.2773 0.0000 2 3 1 37.0494 0.5004 -36.8649 0.0000 3 3 1 31.3313 0.5134 30.3303 0.0000 4 3 1 136.0728 1.4807 -136.2316 0.0000 5 3 1 41.0159 0.5141 -41.6406 0.0000 6 3 1 11.0676 1.1947 12.2570 0.0000 7 3 1 11.8554 0.9428 11.2144 0.0000 8 3 1 45.6737 0.8096 -46.8836 0.0000 9 3 1 53.6390 0.9118 54.4331 0.0000 10 3 1 25.5196 0.8135 24.9361 0.0000 11 3 1 12.2406 1.1416 11.4295 0.0000 12 3 1 57.0139 0.9868 57.0235 0.0000 13 3 1 7.5446 1.8331 -8.5798 0.0000 14 3 1 95.0996 1.5832 96.4629 0.0000 15 3 1 26.6281 0.9947 28.6466 0.0000 16 3 1 12.6872 1.5190 -13.4913 0.0000 17 3 1 6.7074 2.6895 -5.5396 0.0000 18 3 1 77.0655 1.6983 80.4337 0.0000 -17 4 1 58.2417 1.1195 58.6128 0.0000 -16 4 1 21.8084 1.2331 -21.7858 0.0000 -15 4 1 0.0000 4.1000 3.1893 0.0000 -14 4 1 10.2692 1.8420 9.6317 0.0000 -13 4 1 11.1133 2.1851 10.0508 0.0000 -12 4 1 43.8242 1.3999 43.5082 0.0000 -11 4 1 54.5820 0.9840 54.6617 0.0000 -10 4 1 59.7911 1.7870 59.2693 0.0000 -9 4 1 1.6262 2.5274 -0.4843 0.0000 -8 4 1 72.8339 0.9038 71.1029 0.0000 -7 4 1 41.8150 0.6805 -41.5735 0.0000 -6 4 1 65.6233 0.7367 65.0120 0.0000 -5 4 1 1.6778 2.1980 -2.1440 0.0000 -4 4 1 9.8472 0.9863 8.8942 0.0000 -3 4 1 37.5564 0.6540 -38.6069 0.0000 -2 4 1 0.2668 3.2068 -0.1756 0.0000 -1 4 1 68.5414 0.8609 -69.0309 0.0000 0 4 1 24.0046 0.6548 -23.3604 0.0000 1 4 1 24.1688 0.6407 -23.9930 0.0000 2 4 1 30.7805 1.0875 -30.9431 0.0000 3 4 1 12.7841 0.7916 12.1070 0.0000 4 4 1 89.2671 1.2890 -88.8370 0.0000 5 4 1 9.2916 1.4856 -10.2024 0.0000 6 4 1 10.7325 1.2000 -10.3644 0.0000 7 4 1 53.3950 0.9256 52.6419 0.0000 8 4 1 13.1467 1.3222 -12.7459 0.0000 9 4 1 59.6349 1.0252 60.0171 0.0000 10 4 1 13.2009 1.2780 13.4763 0.0000 11 4 1 0.0000 3.0686 -0.8716 0.0000 12 4 1 26.5077 1.0193 25.6033 0.0000 13 4 1 8.6194 1.9592 6.9396 0.0000 14 4 1 100.0300 1.4811 97.2951 0.0000 15 4 1 33.0213 1.0915 32.0447 0.0000 -12 5 1 20.9421 1.9041 20.7811 0.0000 -11 5 1 62.2833 1.7073 59.4057 0.0000 -10 5 1 26.0795 1.7251 26.4504 0.0000 -9 5 1 0.0000 3.9427 -5.2970 0.0000 -8 5 1 32.0638 1.4988 30.1135 0.0000 -7 5 1 36.9911 1.4512 -36.6050 0.0000 -6 5 1 69.8679 1.6756 68.2821 0.0000 -5 5 1 5.1058 2.7197 -3.1125 0.0000 -4 5 1 10.0584 1.6265 8.6714 0.0000 -3 5 1 34.8568 0.9228 -33.5384 0.0000 -2 5 1 17.8449 1.0634 17.9202 0.0000 -1 5 1 91.8555 1.3617 -90.0677 0.0000 0 5 1 25.8790 0.9635 -25.7395 0.0000 1 5 1 16.0725 1.5904 17.0286 0.0000 2 5 1 11.5950 2.0723 -12.6939 0.0000 3 5 1 25.6345 1.4160 25.5877 0.0000 4 5 1 66.7843 1.6229 -65.5466 0.0000 5 5 1 13.6045 1.2251 -13.7436 0.0000 6 5 1 9.4479 1.6718 -8.6447 0.0000 7 5 1 18.1034 1.1251 16.2100 0.0000 8 5 1 17.0581 1.1860 -17.6156 0.0000 9 5 1 74.7224 1.2171 71.1079 0.0000 10 5 1 46.5868 1.3278 44.1906 0.0000 11 5 1 15.0685 1.3859 14.0603 0.0000 -22 0 2 44.7956 1.3695 41.7741 0.0000 -20 0 2 45.1486 1.3362 42.9445 0.0000 -18 0 2 103.1044 2.1123 96.9252 0.0000 -16 0 2 19.6622 1.3781 -19.7221 0.0000 -14 0 2 62.9716 1.3802 60.3611 0.0000 -12 0 2 151.8580 2.8245 151.1828 0.0000 -10 0 2 53.5656 1.1548 -48.8006 0.0000 -8 0 2 206.3030 3.8386 -208.2729 0.0000 -6 0 2 1.0741 1.9013 -0.9054 0.0000 -4 0 2 23.7896 0.8166 -17.8645 0.0000 -2 0 2 61.9488 1.2792 -54.4796 0.0000 0 0 2 21.1304 0.3292 21.6023 0.0000 2 0 2 37.9680 0.5018 32.8541 0.0000 4 0 2 39.4841 0.5211 -37.4634 0.0000 6 0 2 190.1534 2.0171 195.8648 0.0000 8 0 2 234.5458 3.1442 232.6453 0.0000 10 0 2 4.9937 2.4059 -3.6826 0.0000 12 0 2 29.3690 1.0967 -27.6471 0.0000 14 0 2 57.0856 1.3254 56.3829 0.0000 16 0 2 69.4971 1.5669 -67.1874 0.0000 18 0 2 65.4929 1.5768 -65.1265 0.0000 20 0 2 24.4698 1.5878 -25.0704 0.0000 -22 1 2 20.5823 1.1679 -19.1863 0.0000 -21 1 2 9.7563 1.9257 -8.1737 0.0000 -20 1 2 25.0138 1.0550 23.7166 0.0000 -19 1 2 5.9521 3.0062 4.8508 0.0000 -18 1 2 177.4901 2.3585 174.1971 0.0000 -17 1 2 10.5159 1.3738 -10.1337 0.0000 -16 1 2 47.0502 1.8852 48.6498 0.0000 -15 1 2 12.4264 1.1314 -11.9475 0.0000 -14 1 2 60.7675 0.9399 58.0721 0.0000 -13 1 2 18.7348 0.8006 -18.2699 0.0000 -12 1 2 7.5479 2.6416 8.3604 0.0000 -11 1 2 9.9070 2.9414 7.8629 0.0000 -10 1 2 5.6334 1.2403 6.7190 0.0000 -9 1 2 16.6617 1.4575 15.3306 0.0000 -8 1 2 113.2469 1.5195 -109.8465 0.0000 -7 1 2 6.3036 0.7151 -6.5133 0.0000 -6 1 2 52.0258 0.6391 52.8045 0.0000 -5 1 2 25.7957 0.8868 25.0423 0.0000 -4 1 2 192.7583 2.2050 -195.5653 0.0000 -3 1 2 31.6487 0.9995 31.4746 0.0000 -2 1 2 177.9875 1.8816 -183.5097 0.0000 -1 1 2 32.2307 0.3824 -31.1629 0.0000 0 1 2 54.9639 0.5490 56.8912 0.0000 1 1 2 21.2303 0.5486 21.2039 0.0000 2 1 2 213.1387 2.2467 219.2571 0.0000 3 1 2 29.7988 0.4383 29.9083 0.0000 4 1 2 4.1418 0.7848 3.1301 0.0000 5 1 2 41.1621 1.0340 -41.3795 0.0000 6 1 2 108.9970 1.8197 112.3901 0.0000 7 1 2 1.1122 1.7628 0.5908 0.0000 8 1 2 101.5506 1.0069 99.6002 0.0000 9 1 2 11.1055 0.6524 -11.3435 0.0000 10 1 2 63.3142 0.6929 65.7260 0.0000 11 1 2 4.9161 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