# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_rgp24c _shelx_title ' RGP24C in P 21/c' _shelx_refln_list_code 3 _shelx_F_calc_maximum 259.89 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7723 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 7.6194 _cell_length_b 19.3531 _cell_length_c 10.3668 _cell_angle_alpha 90.000 _cell_angle_beta 107.905 _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 23.6122 1.4671 -21.5950 0.0000 3 0 0 12.2344 0.8269 12.1364 0.0000 4 0 0 160.4130 3.7081 161.6101 0.0000 5 0 0 10.5449 1.5146 10.0036 0.0000 6 0 0 25.4018 1.2157 -24.9252 0.0000 7 0 0 7.9347 2.9518 3.8384 0.0000 8 0 0 51.3991 2.7598 51.0422 0.0000 9 0 0 35.3368 2.2914 -33.9953 0.0000 1 1 0 50.8828 17.1768 73.3432 0.0000 2 1 0 7.7659 0.5720 -4.6197 0.0000 3 1 0 45.0588 0.7248 -46.5188 0.0000 4 1 0 44.3276 0.6945 -43.8683 0.0000 5 1 0 8.6555 1.1540 -8.3616 0.0000 6 1 0 27.0643 1.0965 27.0149 0.0000 7 1 0 8.8610 2.7998 -5.5795 0.0000 8 1 0 11.0965 2.2358 -9.4697 0.0000 9 1 0 0.0000 4.4529 -0.5127 0.0000 1 2 0 25.5053 0.4120 28.1871 0.0000 2 2 0 11.1885 0.4885 -11.4717 0.0000 3 2 0 4.2307 1.2051 3.3250 0.0000 4 2 0 77.8146 1.2446 78.0896 0.0000 5 2 0 44.3057 0.9003 -43.4743 0.0000 6 2 0 11.3748 1.0385 -11.9049 0.0000 7 2 0 4.3029 3.6102 -2.9617 0.0000 8 2 0 15.1930 1.8811 13.6534 0.0000 9 2 0 8.7340 4.2659 -6.5593 0.0000 1 3 0 9.8252 0.3066 -9.4076 0.0000 2 3 0 5.5957 0.6976 4.8531 0.0000 3 3 0 56.3695 0.7999 -54.7635 0.0000 4 3 0 14.8679 0.6336 14.7516 0.0000 5 3 0 47.0799 0.7627 -46.7951 0.0000 6 3 0 7.2495 1.0420 -6.7817 0.0000 7 3 0 9.8543 4.0514 -6.0734 0.0000 8 3 0 10.9253 5.0185 6.8013 0.0000 9 3 0 19.3978 2.1643 -17.2947 0.0000 0 4 0 90.7119 2.3732 -88.6489 0.0000 1 4 0 20.3534 0.3780 -21.8107 0.0000 2 4 0 79.0014 0.7122 -75.9224 0.0000 3 4 0 25.3511 0.4979 24.4839 0.0000 4 4 0 73.6215 0.8602 -75.0820 0.0000 5 4 0 59.9770 1.1254 58.8478 0.0000 6 4 0 6.1708 1.1455 -3.9096 0.0000 7 4 0 6.6571 2.4976 -6.9322 0.0000 8 4 0 11.0315 2.3203 -10.1939 0.0000 9 4 0 28.1048 4.1115 24.2906 0.0000 1 5 0 40.6518 0.6348 40.2672 0.0000 2 5 0 19.4919 0.3938 20.6545 0.0000 3 5 0 67.9435 0.9652 -69.3685 0.0000 4 5 0 6.4988 1.1876 -6.3014 0.0000 5 5 0 62.5643 1.1249 -63.1411 0.0000 6 5 0 13.1022 0.6688 -13.1416 0.0000 7 5 0 0.0000 4.0696 0.6228 0.0000 8 5 0 24.1349 1.4448 -26.0756 0.0000 9 5 0 8.1457 3.6933 -6.3102 0.0000 0 6 0 256.9178 83.8166 -259.8747 0.0000 1 6 0 16.3653 0.3440 18.7117 0.0000 2 6 0 122.7821 0.8010 -124.8435 0.0000 3 6 0 24.5291 0.5944 -24.3079 0.0000 4 6 0 75.5983 1.2703 -76.3338 0.0000 5 6 0 8.9217 1.8258 5.8771 0.0000 6 6 0 7.9507 1.5391 -8.3030 0.0000 7 6 0 0.0000 4.8696 4.0531 0.0000 8 6 0 25.3954 2.6214 -27.5642 0.0000 9 6 0 21.5513 2.6435 20.0848 0.0000 1 7 0 81.8389 0.8200 80.8229 0.0000 2 7 0 32.5796 0.5529 -33.2620 0.0000 3 7 0 16.3652 0.5308 -14.3179 0.0000 4 7 0 44.1706 0.8006 -45.1210 0.0000 5 7 0 33.0410 0.8294 32.0229 0.0000 6 7 0 12.5613 1.9813 12.6321 0.0000 7 7 0 2.2007 3.0912 -0.3965 0.0000 8 7 0 12.1660 2.9895 -15.2693 0.0000 0 8 0 151.6867 1.7336 -148.6850 0.0000 1 8 0 10.9727 0.4596 -11.8879 0.0000 2 8 0 5.1320 0.6510 -2.5531 0.0000 3 8 0 15.8960 0.5031 14.3424 0.0000 4 8 0 25.8923 0.6982 27.0970 0.0000 5 8 0 15.2882 0.8241 -15.0608 0.0000 6 8 0 23.6766 0.8008 -23.8348 0.0000 7 8 0 7.2710 2.1690 1.2437 0.0000 8 8 0 16.9319 4.1195 20.0502 0.0000 1 9 0 103.7268 0.6402 106.8006 0.0000 2 9 0 6.1875 0.6235 3.7617 0.0000 3 9 0 63.3740 0.7919 -63.8906 0.0000 4 9 0 67.3966 1.1512 67.7345 0.0000 5 9 0 105.7647 1.6204 102.9237 0.0000 6 9 0 18.5548 1.0630 -19.1686 0.0000 7 9 0 16.8160 1.0201 -18.6931 0.0000 8 9 0 8.0416 3.5618 6.4694 0.0000 0 10 0 70.5866 0.9416 70.3802 0.0000 1 10 0 18.4595 0.4167 -18.9405 0.0000 2 10 0 52.4446 0.7282 50.3885 0.0000 3 10 0 41.4376 1.0960 -41.2734 0.0000 4 10 0 64.2865 0.7660 64.5540 0.0000 5 10 0 25.3507 0.6671 -25.0646 0.0000 6 10 0 9.8180 1.3030 9.9502 0.0000 7 10 0 0.0000 3.8630 2.5315 0.0000 8 10 0 4.0362 4.7523 -2.7706 0.0000 1 11 0 70.4815 0.5925 71.6413 0.0000 2 11 0 3.5708 1.2456 0.4275 0.0000 3 11 0 27.2147 0.4821 27.0073 0.0000 4 11 0 4.1080 1.8001 2.1072 0.0000 5 11 0 68.8653 0.9451 67.5946 0.0000 6 11 0 7.8975 5.6896 8.4976 0.0000 7 11 0 8.6786 2.3748 -7.2795 0.0000 8 11 0 24.8955 1.7905 23.6288 0.0000 0 12 0 92.0248 0.8999 93.4072 0.0000 1 12 0 5.4274 0.5709 5.8013 0.0000 2 12 0 60.9290 0.7115 60.6060 0.0000 3 12 0 3.2853 2.4262 -1.7207 0.0000 4 12 0 7.3269 2.4959 7.2802 0.0000 5 12 0 4.7225 1.8222 -6.4786 0.0000 6 12 0 11.6061 1.5023 10.1999 0.0000 7 12 0 6.9817 3.3850 -3.8845 0.0000 8 12 0 11.7599 5.1606 11.7173 0.0000 1 13 0 65.5390 0.6802 -65.5889 0.0000 2 13 0 2.9397 1.3397 2.7311 0.0000 3 13 0 10.6570 0.7643 9.9247 0.0000 4 13 0 10.5437 1.2826 -5.9485 0.0000 5 13 0 27.6859 1.0406 -27.3799 0.0000 6 13 0 39.1013 1.1267 37.4599 0.0000 7 13 0 14.8888 3.7546 -15.8956 0.0000 8 13 0 7.1169 5.1139 -4.1091 0.0000 0 14 0 15.0518 0.7782 14.3318 0.0000 1 14 0 40.8735 0.7387 41.6311 0.0000 2 14 0 36.2080 0.6885 36.5677 0.0000 3 14 0 6.3975 0.9278 4.7917 0.0000 4 14 0 9.8525 0.8565 9.5364 0.0000 5 14 0 0.0000 2.7521 2.9319 0.0000 6 14 0 10.9015 2.3954 11.5572 0.0000 7 14 0 13.6462 2.6529 15.7073 0.0000 1 15 0 61.7753 0.7965 -60.8402 0.0000 2 15 0 12.6217 0.5131 11.9568 0.0000 3 15 0 6.5080 1.1899 3.8020 0.0000 4 15 0 18.9476 0.8083 -18.6305 0.0000 5 15 0 55.9120 1.4330 -54.9791 0.0000 6 15 0 1.8413 3.7496 -5.7594 0.0000 7 15 0 0.0000 5.7552 -0.1823 0.0000 0 16 0 32.3976 1.7764 34.2256 0.0000 1 16 0 11.7506 1.0836 -11.8393 0.0000 2 16 0 24.6162 0.8536 -24.7205 0.0000 3 16 0 37.7467 0.9493 37.8295 0.0000 4 16 0 40.5223 0.8413 -40.1090 0.0000 5 16 0 19.3475 1.2430 17.3698 0.0000 6 16 0 9.5837 1.8886 -9.6994 0.0000 7 16 0 0.0000 4.3382 5.3837 0.0000 1 17 0 14.7479 0.4317 14.4090 0.0000 2 17 0 5.6198 1.2056 -5.8647 0.0000 3 17 0 12.2829 1.3843 -12.8990 0.0000 4 17 0 16.5098 1.9457 -17.8953 0.0000 5 17 0 9.0098 3.3087 -10.2195 0.0000 6 17 0 15.2721 2.7889 -16.5843 0.0000 0 18 0 77.9647 0.7820 -76.0514 0.0000 1 18 0 15.3843 0.6486 14.7306 0.0000 2 18 0 20.0671 0.7198 -19.5801 0.0000 3 18 0 4.1382 1.7745 -4.0753 0.0000 4 18 0 35.9942 1.1842 -36.1692 0.0000 5 18 0 2.1135 3.5774 2.4765 0.0000 6 18 0 18.4070 1.7933 17.6227 0.0000 1 19 0 36.1532 0.8060 36.6160 0.0000 2 19 0 0.9292 1.8743 -1.0060 0.0000 3 19 0 40.0666 1.8398 -38.0638 0.0000 4 19 0 6.0231 2.0590 2.3660 0.0000 5 19 0 37.2428 1.4878 37.3755 0.0000 6 19 0 21.4610 1.8361 -24.0950 0.0000 0 20 0 60.6038 2.7823 -57.3825 0.0000 1 20 0 46.3637 1.0211 -45.1690 0.0000 2 20 0 1.9041 1.8519 1.3931 0.0000 3 20 0 11.0725 0.9702 -9.7587 0.0000 4 20 0 39.7816 1.2858 -38.4559 0.0000 5 20 0 4.7305 5.6229 2.1202 0.0000 1 21 0 24.6273 1.8804 23.5253 0.0000 2 21 0 3.0737 4.3382 -3.3124 0.0000 3 21 0 6.3476 1.5967 6.3920 0.0000 4 21 0 10.4034 1.9496 10.1922 0.0000 5 21 0 10.9134 2.0132 12.3915 0.0000 0 22 0 2.9922 4.7524 10.2082 0.0000 1 22 0 9.4756 2.9414 -6.5107 0.0000 2 22 0 6.3154 5.2777 -6.3352 0.0000 3 22 0 0.0000 2.9275 3.0698 0.0000 4 22 0 33.1152 1.3833 31.9230 0.0000 1 23 0 7.2469 3.3698 -0.8301 0.0000 2 23 0 9.2267 6.0000 0.2806 0.0000 3 23 0 14.8207 4.3102 9.8270 0.0000 0 24 0 47.4293 3.6421 49.8466 0.0000 1 24 0 9.5044 4.4807 8.5663 0.0000 2 24 0 7.2789 6.1355 14.5078 0.0000 -9 1 1 37.2030 4.0094 -34.8312 0.0000 -8 1 1 0.0000 5.2058 2.1882 0.0000 -7 1 1 34.7882 1.4304 -33.0739 0.0000 -6 1 1 0.0000 2.5008 -2.8108 0.0000 -5 1 1 16.0842 0.7403 16.9405 0.0000 -4 1 1 15.0770 0.6175 -15.0006 0.0000 -3 1 1 149.1496 2.4283 -148.4503 0.0000 -2 1 1 19.4259 0.4771 19.9258 0.0000 -1 1 1 31.6011 5.9967 -35.5909 0.0000 0 1 1 0.0000 0.9028 2.7471 0.0000 1 1 1 9.8625 0.3831 8.0868 0.0000 2 1 1 15.1027 0.4751 15.5048 0.0000 3 1 1 77.1793 1.2631 77.8063 0.0000 4 1 1 9.5325 1.0960 7.1645 0.0000 5 1 1 34.4212 0.8685 34.1540 0.0000 6 1 1 20.2727 0.7473 20.8522 0.0000 7 1 1 67.4272 0.7832 66.4705 0.0000 8 1 1 10.5627 2.6256 9.8806 0.0000 9 1 1 15.0495 5.7305 12.3144 0.0000 -9 2 1 34.0065 2.7409 30.1773 0.0000 -8 2 1 5.4344 3.7326 5.7581 0.0000 -7 2 1 27.7604 1.2615 -28.0820 0.0000 -6 2 1 98.5797 1.6846 97.2060 0.0000 -5 2 1 17.7377 0.9088 16.9826 0.0000 -4 2 1 30.0890 0.8674 29.5722 0.0000 -3 2 1 4.4267 0.9825 -5.2518 0.0000 -2 2 1 183.9434 5.3058 189.9296 0.0000 -1 2 1 2.7437 0.7281 -1.8520 0.0000 0 2 1 31.4824 13.0923 -49.8668 0.0000 1 2 1 2.9894 0.8336 2.2231 0.0000 2 2 1 131.0002 2.2720 134.6109 0.0000 3 2 1 51.0189 0.9194 -50.7847 0.0000 4 2 1 44.6377 0.9287 -43.7489 0.0000 5 2 1 25.9150 0.7722 25.1344 0.0000 6 2 1 27.3394 0.7024 -26.5559 0.0000 7 2 1 17.2040 1.5088 -16.3013 0.0000 8 2 1 52.8229 2.0260 -51.5981 0.0000 9 2 1 20.0534 2.4334 17.9491 0.0000 -9 3 1 12.2505 2.3942 4.5929 0.0000 -8 3 1 5.6332 3.4439 6.0743 0.0000 -7 3 1 14.9288 1.8545 -16.5871 0.0000 -6 3 1 6.9640 1.3470 -6.1623 0.0000 -5 3 1 30.2497 1.1125 31.7934 0.0000 -4 3 1 13.5051 0.8422 13.8742 0.0000 -3 3 1 14.1002 0.4983 14.3613 0.0000 -2 3 1 29.0264 0.4630 -31.3247 0.0000 -1 3 1 5.8757 0.4752 3.8220 0.0000 0 3 1 3.0542 1.4614 -1.4874 0.0000 1 3 1 27.5849 0.5409 -26.4632 0.0000 2 3 1 14.5713 0.4730 -14.9358 0.0000 3 3 1 49.7935 0.8529 49.3112 0.0000 4 3 1 5.3931 1.0030 -6.4388 0.0000 5 3 1 4.1379 1.9682 -6.3081 0.0000 6 3 1 5.7831 1.1692 -5.8278 0.0000 7 3 1 15.0883 2.3287 12.9254 0.0000 8 3 1 12.7411 2.0092 -15.4585 0.0000 9 3 1 18.1114 4.8796 -15.6653 0.0000 -9 4 1 19.0843 2.2252 -13.8152 0.0000 -8 4 1 25.0279 2.2552 21.9405 0.0000 -7 4 1 0.0000 3.0392 0.1428 0.0000 -6 4 1 57.3336 1.1743 57.1710 0.0000 -5 4 1 20.6594 1.0344 20.9977 0.0000 -4 4 1 26.9150 0.9238 28.8799 0.0000 -3 4 1 7.2976 0.6237 7.3408 0.0000 -2 4 1 68.9455 0.7058 73.4335 0.0000 -1 4 1 19.6335 0.3726 21.0158 0.0000 0 4 1 37.4630 0.5637 38.6432 0.0000 1 4 1 20.5044 0.4814 21.3263 0.0000 2 4 1 174.5203 3.3251 173.2225 0.0000 3 4 1 19.0304 0.6961 19.4597 0.0000 4 4 1 37.6611 0.6738 -37.2905 0.0000 5 4 1 4.3554 1.7288 6.3272 0.0000 6 4 1 14.3636 1.0107 -15.0563 0.0000 7 4 1 14.9548 1.5055 -17.0221 0.0000 8 4 1 25.6563 2.0756 -25.0982 0.0000 -9 5 1 43.4227 2.1894 42.8586 0.0000 -8 5 1 10.5372 2.1400 -14.7105 0.0000 -7 5 1 36.4041 1.2159 36.0118 0.0000 -6 5 1 10.8114 0.9503 -10.1893 0.0000 -5 5 1 59.3133 1.0634 58.2707 0.0000 -4 5 1 5.3343 2.0165 -4.0491 0.0000 -3 5 1 39.0514 0.6507 38.6853 0.0000 -2 5 1 62.9255 0.7376 64.3816 0.0000 -1 5 1 97.6577 0.9209 96.9309 0.0000 0 5 1 5.8740 0.6279 5.0712 0.0000 1 5 1 19.5866 0.4576 17.9553 0.0000 2 5 1 30.1339 0.4955 31.2902 0.0000 3 5 1 74.4143 1.1533 -73.4298 0.0000 4 5 1 5.2417 1.8762 0.7899 0.0000 5 5 1 56.2702 0.8234 -55.5333 0.0000 6 5 1 7.2095 1.7935 7.6332 0.0000 7 5 1 51.7035 1.7751 -49.7713 0.0000 8 5 1 6.6083 5.9482 0.5081 0.0000 -9 6 1 0.0000 4.2515 -0.3673 0.0000 -8 6 1 4.2798 5.1697 9.2017 0.0000 -7 6 1 6.3701 2.5683 6.3774 0.0000 -6 6 1 37.8858 1.0069 -38.3175 0.0000 -5 6 1 19.4006 0.6180 -18.8286 0.0000 -4 6 1 67.8367 0.8610 68.5142 0.0000 -3 6 1 15.2716 0.4304 16.1308 0.0000 -2 6 1 32.3808 0.6658 -31.8008 0.0000 -1 6 1 10.0818 0.3049 -9.8659 0.0000 0 6 1 68.4533 0.8277 68.8288 0.0000 1 6 1 10.2253 0.5261 9.9511 0.0000 2 6 1 29.5361 0.5025 28.2676 0.0000 3 6 1 6.2194 1.5566 4.5247 0.0000 4 6 1 73.3936 1.4008 73.2208 0.0000 5 6 1 3.9008 2.0811 -5.3013 0.0000 6 6 1 45.9046 1.3903 -46.4342 0.0000 7 6 1 20.9701 2.4630 21.0396 0.0000 8 6 1 32.6351 2.4481 30.0245 0.0000 -9 7 1 14.9102 2.9511 14.5067 0.0000 -8 7 1 4.8243 3.7038 -5.4377 0.0000 -7 7 1 29.8972 1.1541 30.1355 0.0000 -6 7 1 21.9274 1.3741 21.7716 0.0000 -5 7 1 67.8127 1.1370 -67.8012 0.0000 -4 7 1 36.3470 0.8400 -35.7040 0.0000 -3 7 1 71.9409 0.5830 73.1155 0.0000 -2 7 1 12.6127 0.4209 11.0722 0.0000 -1 7 1 17.1833 0.8681 -20.7517 0.0000 0 7 1 36.6113 0.5890 -35.0600 0.0000 1 7 1 31.7746 0.6040 -29.0087 0.0000 2 7 1 41.3485 0.6639 -40.4688 0.0000 3 7 1 107.0996 1.3479 -107.6478 0.0000 4 7 1 4.2745 1.9772 -2.0117 0.0000 5 7 1 3.1523 2.3393 -4.6461 0.0000 6 7 1 37.8788 1.1221 -38.5076 0.0000 7 7 1 79.8188 2.5732 -78.6676 0.0000 8 7 1 3.1137 4.0571 7.2341 0.0000 -9 8 1 8.5346 5.6891 -10.0170 0.0000 -8 8 1 21.5996 1.7294 -19.9664 0.0000 -7 8 1 9.6007 1.8997 10.7077 0.0000 -6 8 1 69.8321 1.3559 -68.6247 0.0000 -5 8 1 8.8659 0.9299 6.6356 0.0000 -4 8 1 31.9091 0.6401 -32.3507 0.0000 -3 8 1 6.9646 0.7754 6.9425 0.0000 -2 8 1 126.1235 0.7560 -128.7484 0.0000 -1 8 1 54.0813 0.6687 55.1272 0.0000 0 8 1 8.9720 0.6166 -8.3871 0.0000 1 8 1 13.1859 0.3934 -13.1836 0.0000 2 8 1 119.0569 1.9576 -121.2453 0.0000 3 8 1 18.6165 0.5426 -18.6399 0.0000 4 8 1 44.1057 0.8927 43.5372 0.0000 5 8 1 12.7195 0.9223 13.1740 0.0000 6 8 1 8.9972 3.0924 10.5181 0.0000 7 8 1 7.7823 3.0097 8.1743 0.0000 8 8 1 31.4030 1.8659 32.4976 0.0000 -8 9 1 0.0000 4.3838 1.0272 0.0000 -7 9 1 27.7123 1.2332 -28.6745 0.0000 -6 9 1 25.7636 0.8371 26.2072 0.0000 -5 9 1 21.4560 0.6247 -22.0462 0.0000 -4 9 1 26.1544 0.7409 27.2322 0.0000 -3 9 1 24.2501 0.5402 24.8849 0.0000 -2 9 1 30.7751 0.4785 -29.8693 0.0000 -1 9 1 16.3883 0.5564 -15.8325 0.0000 0 9 1 5.9206 0.8464 -6.5615 0.0000 1 9 1 16.1476 0.4603 -15.3648 0.0000 2 9 1 21.8622 0.5665 20.3397 0.0000 3 9 1 17.4268 0.5702 -16.8272 0.0000 4 9 1 1.6121 1.9846 -0.3415 0.0000 5 9 1 16.5612 0.6798 17.1274 0.0000 6 9 1 6.0696 2.0210 3.5758 0.0000 7 9 1 14.0739 1.6480 -13.5849 0.0000 8 9 1 0.0000 4.3509 -5.2594 0.0000 -8 10 1 4.8510 4.1185 -4.6751 0.0000 -7 10 1 14.5202 1.3776 13.4124 0.0000 -6 10 1 53.6780 1.5343 -53.9750 0.0000 -5 10 1 6.7334 1.2376 7.0688 0.0000 -4 10 1 29.6826 0.8446 -30.1856 0.0000 -3 10 1 12.8521 0.7134 -12.9934 0.0000 -2 10 1 86.8688 0.7242 -87.2303 0.0000 -1 10 1 22.8031 0.3608 -22.6100 0.0000 0 10 1 57.3325 0.8697 -59.6508 0.0000 1 10 1 21.1579 1.0347 -21.2574 0.0000 2 10 1 81.8221 0.7937 -82.7230 0.0000 3 10 1 15.6413 0.7477 15.5243 0.0000 4 10 1 48.9982 1.0763 -50.6153 0.0000 5 10 1 13.3955 1.8394 -11.1190 0.0000 6 10 1 19.6700 1.1668 20.6806 0.0000 7 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