# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' RuD02 P21/a' _shelx_refln_list_code 3 _shelx_F_calc_maximum 227.20 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.8396 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 23.5266 _cell_length_b 9.0277 _cell_length_c 17.7643 _cell_angle_alpha 90.000 _cell_angle_beta 95.928 _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 1 0 0 0.0000 0.9127 8.7717 0.0000 2 0 0 89.2980 0.8025 -90.2408 0.0000 3 0 0 6.4620 0.6331 7.2480 0.0000 4 0 0 97.4241 0.6079 -101.6132 0.0000 5 0 0 3.5840 2.2909 4.1597 0.0000 6 0 0 18.1876 0.6623 -15.7568 0.0000 7 0 0 19.0474 0.4976 21.1842 0.0000 8 0 0 67.4125 0.6571 -67.1259 0.0000 9 0 0 4.6219 2.2388 -3.3137 0.0000 10 0 0 36.0846 0.5389 -34.5223 0.0000 11 0 0 4.2882 2.8002 1.9635 0.0000 12 0 0 110.1597 1.0054 104.7092 0.0000 13 0 0 13.8254 1.0723 11.2015 0.0000 14 0 0 36.2114 0.7313 35.3383 0.0000 15 0 0 1.9951 3.2777 0.8341 0.0000 16 0 0 22.9068 1.0608 -24.2666 0.0000 17 0 0 1.7475 3.7211 -3.4040 0.0000 18 0 0 11.1261 2.9821 -11.7013 0.0000 19 0 0 3.3179 3.6465 3.6362 0.0000 20 0 0 0.0000 3.6736 -3.3043 0.0000 21 0 0 7.0292 2.8957 -2.8566 0.0000 22 0 0 35.8327 0.8136 37.9040 0.0000 23 0 0 8.0648 3.0642 0.8918 0.0000 24 0 0 24.6134 1.4551 -29.1132 0.0000 25 0 0 0.0000 4.7568 2.4428 0.0000 26 0 0 6.3545 4.9388 -0.6155 0.0000 27 0 0 5.7795 5.2024 -1.4220 0.0000 1 1 0 38.5987 0.2205 39.9394 0.0000 2 1 0 76.1706 0.3591 79.3995 0.0000 3 1 0 79.2570 0.3609 -79.6992 0.0000 4 1 0 55.6923 0.2812 -55.6273 0.0000 5 1 0 117.9648 0.6352 -119.4477 0.0000 6 1 0 58.9170 0.3518 60.5004 0.0000 7 1 0 49.3994 0.3424 49.7489 0.0000 8 1 0 71.9075 0.4482 -70.5246 0.0000 9 1 0 5.5064 1.2527 0.6067 0.0000 10 1 0 40.2053 0.3462 40.4147 0.0000 11 1 0 32.0249 0.3842 -35.3607 0.0000 12 1 0 23.6581 0.4534 -22.7203 0.0000 13 1 0 12.7216 0.9180 9.5474 0.0000 14 1 0 6.4984 1.6262 8.2135 0.0000 15 1 0 5.5762 1.8041 0.3940 0.0000 16 1 0 6.5437 1.6327 -4.6366 0.0000 17 1 0 3.7556 2.9773 -0.0287 0.0000 18 1 0 2.7450 3.2586 3.2306 0.0000 19 1 0 0.0000 2.9559 -2.4464 0.0000 20 1 0 6.4981 2.4087 7.3209 0.0000 21 1 0 0.0000 3.1866 2.2296 0.0000 22 1 0 8.6367 1.7486 -10.7138 0.0000 23 1 0 0.0000 3.6574 2.6767 0.0000 24 1 0 3.1333 3.7594 -0.6477 0.0000 25 1 0 10.2293 2.4057 -1.3452 0.0000 26 1 0 13.4812 2.1540 -5.6139 0.0000 27 1 0 11.0005 2.4556 -1.9444 0.0000 0 2 0 34.5750 0.3474 -33.0655 0.0000 1 2 0 16.3744 0.3979 16.6004 0.0000 2 2 0 74.6659 0.4015 -72.0567 0.0000 3 2 0 116.9524 0.7290 117.1608 0.0000 4 2 0 1.3226 1.9992 -1.7027 0.0000 5 2 0 57.7349 0.3474 -58.1556 0.0000 6 2 0 125.4239 0.6762 125.4430 0.0000 7 2 0 79.5839 0.4521 -79.1688 0.0000 8 2 0 5.2547 1.1461 -4.7435 0.0000 9 2 0 26.3881 0.3192 27.0807 0.0000 10 2 0 1.4583 2.1100 -2.3162 0.0000 11 2 0 0.9947 2.5482 -4.1372 0.0000 12 2 0 14.6937 0.7087 -14.9429 0.0000 13 2 0 10.1584 0.9992 9.5835 0.0000 14 2 0 14.0581 0.8166 -15.1904 0.0000 15 2 0 9.9120 1.1129 10.8514 0.0000 16 2 0 26.8530 0.5165 27.1461 0.0000 17 2 0 0.0000 2.8370 0.2008 0.0000 18 2 0 12.2209 1.0257 -12.8393 0.0000 19 2 0 4.0198 3.0581 3.3292 0.0000 20 2 0 8.8800 1.5301 -8.3123 0.0000 21 2 0 7.7743 2.3326 -6.9716 0.0000 22 2 0 4.3399 4.1525 -2.4350 0.0000 23 2 0 2.9267 3.6792 -1.3603 0.0000 24 2 0 13.0314 1.7619 12.4573 0.0000 25 2 0 5.4491 4.4426 7.3023 0.0000 26 2 0 5.7416 4.0244 4.6464 0.0000 27 2 0 0.0000 4.7556 -1.9527 0.0000 1 3 0 53.6222 0.3740 54.2027 0.0000 2 3 0 36.8807 0.3262 35.8858 0.0000 3 3 0 10.4903 0.5324 -10.2137 0.0000 4 3 0 41.4324 0.3819 -42.9219 0.0000 5 3 0 3.0893 2.4033 1.8342 0.0000 6 3 0 16.8622 0.5046 -18.3469 0.0000 7 3 0 18.2283 0.6864 -14.9173 0.0000 8 3 0 15.1704 0.5111 -17.9762 0.0000 9 3 0 45.9524 0.3565 -43.4930 0.0000 10 3 0 9.2333 0.7225 9.7428 0.0000 11 3 0 24.6090 0.4354 -25.0446 0.0000 12 3 0 18.1380 0.8790 18.7233 0.0000 13 3 0 21.2500 0.6408 22.5189 0.0000 14 3 0 3.4198 2.9321 1.5923 0.0000 15 3 0 7.5218 1.8351 6.6558 0.0000 16 3 0 21.7966 0.9615 21.2573 0.0000 17 3 0 7.1716 2.2347 0.1568 0.0000 18 3 0 12.4632 1.4536 -11.8269 0.0000 19 3 0 3.3859 3.4410 1.8378 0.0000 20 3 0 3.5651 3.7260 -3.2417 0.0000 21 3 0 5.7988 3.2391 -6.5978 0.0000 22 3 0 4.2378 3.6557 -4.6190 0.0000 23 3 0 9.2231 3.8350 -6.7577 0.0000 24 3 0 3.9920 4.7988 -4.2837 0.0000 25 3 0 11.4392 3.2883 -5.3327 0.0000 26 3 0 8.8393 3.0982 7.7519 0.0000 0 4 0 3.1131 3.4964 4.0494 0.0000 1 4 0 6.8666 1.1530 6.9831 0.0000 2 4 0 0.0000 2.3382 2.2833 0.0000 3 4 0 30.9366 0.4257 30.5726 0.0000 4 4 0 99.4511 0.7220 -95.5485 0.0000 5 4 0 80.8061 0.6216 -76.4594 0.0000 6 4 0 11.4979 0.8463 -11.8614 0.0000 7 4 0 13.7315 0.7981 14.5177 0.0000 8 4 0 22.8749 0.5588 20.7573 0.0000 9 4 0 44.7953 0.4293 45.1612 0.0000 10 4 0 9.4902 1.0049 -7.9646 0.0000 11 4 0 0.0000 2.7201 4.8924 0.0000 12 4 0 5.2619 1.8001 6.8989 0.0000 13 4 0 6.5094 1.4951 6.5009 0.0000 14 4 0 9.0019 1.3880 10.6174 0.0000 15 4 0 8.7932 2.0085 8.5934 0.0000 16 4 0 18.4513 0.9285 -16.6342 0.0000 17 4 0 45.4379 0.5921 -46.4566 0.0000 18 4 0 13.3343 1.5005 -12.1133 0.0000 19 4 0 0.0000 3.9556 0.9874 0.0000 20 4 0 3.1039 3.9426 2.6273 0.0000 21 4 0 7.2119 3.1705 9.7086 0.0000 22 4 0 6.0122 3.9345 6.2797 0.0000 23 4 0 6.3080 3.7355 10.6263 0.0000 24 4 0 2.2864 4.2516 -4.8535 0.0000 25 4 0 4.4644 5.7694 -3.3828 0.0000 1 5 0 14.1990 0.8051 -14.0679 0.0000 2 5 0 0.8247 2.6411 -2.7055 0.0000 3 5 0 0.5410 2.5155 -3.8509 0.0000 4 5 0 15.4178 0.5625 -14.7178 0.0000 5 5 0 2.5415 2.9233 0.8050 0.0000 6 5 0 8.5453 1.4681 8.7816 0.0000 7 5 0 0.0000 2.9555 -5.6277 0.0000 8 5 0 7.3533 2.0720 -0.3636 0.0000 9 5 0 16.7117 0.9020 -17.0657 0.0000 10 5 0 13.3195 1.1696 13.8027 0.0000 11 5 0 13.5552 1.0001 14.1236 0.0000 12 5 0 8.0479 2.0175 -8.5437 0.0000 13 5 0 13.8751 1.5360 15.1899 0.0000 14 5 0 8.8183 2.1820 -9.7387 0.0000 15 5 0 2.3089 3.7366 6.1803 0.0000 16 5 0 23.6301 0.9134 -21.4096 0.0000 17 5 0 8.5720 2.5448 -8.9492 0.0000 18 5 0 34.8109 1.8050 35.8195 0.0000 19 5 0 3.8296 4.0001 -1.9426 0.0000 20 5 0 18.1430 1.4502 -16.8852 0.0000 21 5 0 11.3411 2.3299 -6.3562 0.0000 22 5 0 5.3638 4.9739 4.9128 0.0000 23 5 0 11.7820 2.4277 -1.8526 0.0000 24 5 0 3.7703 4.5126 -4.2460 0.0000 0 6 0 25.1257 1.0579 24.6566 0.0000 1 6 0 9.3612 1.2844 -10.1768 0.0000 2 6 0 17.8845 0.7212 -17.5996 0.0000 3 6 0 10.5531 1.2482 8.5674 0.0000 4 6 0 2.9506 2.7106 1.2050 0.0000 5 6 0 24.3314 0.7955 -25.8507 0.0000 6 6 0 11.9598 1.4276 -6.0240 0.0000 7 6 0 11.4240 1.2819 12.3986 0.0000 8 6 0 7.7963 1.9732 -6.6879 0.0000 9 6 0 12.1526 1.9126 10.1562 0.0000 10 6 0 8.9065 1.6788 8.0709 0.0000 11 6 0 13.1941 1.3773 -11.4589 0.0000 12 6 0 13.1313 1.2463 14.8314 0.0000 13 6 0 8.3197 2.5411 9.3744 0.0000 14 6 0 4.7235 3.7614 -5.5690 0.0000 15 6 0 12.9945 1.6898 14.1280 0.0000 16 6 0 8.8881 3.3210 -0.4508 0.0000 17 6 0 14.5287 1.9366 -14.3163 0.0000 18 6 0 7.0877 3.5037 7.8281 0.0000 19 6 0 0.0000 4.8540 -4.7791 0.0000 20 6 0 7.3343 5.1057 -8.7272 0.0000 21 6 0 0.0000 5.8100 0.7197 0.0000 22 6 0 4.1249 4.5996 2.3951 0.0000 23 6 0 12.3829 2.5210 0.2668 0.0000 1 7 0 6.8734 2.2681 -1.9074 0.0000 2 7 0 32.0164 0.6956 34.2581 0.0000 3 7 0 15.4829 1.0065 16.4022 0.0000 4 7 0 19.0931 0.8434 20.6195 0.0000 5 7 0 16.9917 1.2078 16.4480 0.0000 6 7 0 4.9266 3.6615 -5.3102 0.0000 7 7 0 8.3091 2.1181 8.6441 0.0000 8 7 0 22.4392 1.0277 -21.6099 0.0000 9 7 0 1.5575 3.8533 -2.1142 0.0000 10 7 0 3.1075 3.5161 0.0421 0.0000 11 7 0 7.8535 2.8968 -9.4072 0.0000 12 7 0 10.7965 2.2038 -9.3474 0.0000 13 7 0 6.6696 3.5764 -10.2091 0.0000 14 7 0 10.3825 2.3978 9.9682 0.0000 15 7 0 2.5401 4.2414 -3.6607 0.0000 16 7 0 0.0000 4.2836 -1.8978 0.0000 17 7 0 0.0000 4.3953 -0.0096 0.0000 18 7 0 0.0000 4.6975 0.7209 0.0000 19 7 0 10.4522 2.7822 7.8742 0.0000 20 7 0 11.6416 2.6690 -10.2360 0.0000 21 7 0 7.7478 5.8388 0.1368 0.0000 0 8 0 17.7164 1.4577 17.6878 0.0000 1 8 0 9.4640 1.7331 10.2648 0.0000 2 8 0 6.0104 2.7308 -9.1516 0.0000 3 8 0 11.5391 1.6911 -8.1089 0.0000 4 8 0 0.0000 3.6616 -4.3551 0.0000 5 8 0 17.0107 1.1736 -17.7972 0.0000 6 8 0 10.8985 2.4224 9.0777 0.0000 7 8 0 13.1249 1.5783 13.2635 0.0000 8 8 0 7.4223 2.6881 -8.4070 0.0000 9 8 0 5.4359 3.7793 -6.1870 0.0000 10 8 0 0.0000 4.1714 1.1061 0.0000 11 8 0 10.6617 2.4246 -11.3965 0.0000 12 8 0 16.8904 1.6707 12.8943 0.0000 13 8 0 5.7830 4.6866 1.0125 0.0000 14 8 0 7.2123 3.7883 -8.7497 0.0000 15 8 0 0.0000 4.8333 11.6733 0.0000 16 8 0 7.4059 4.9526 -1.7214 0.0000 17 8 0 6.5058 4.6901 -9.0752 0.0000 18 8 0 0.0000 4.6969 -2.5196 0.0000 1 9 0 17.4328 1.2911 -14.1861 0.0000 2 9 0 0.0000 3.9393 0.6128 0.0000 3 9 0 10.4788 2.3908 7.8843 0.0000 4 9 0 10.0045 2.2328 11.0284 0.0000 5 9 0 2.3328 3.9864 4.0420 0.0000 6 9 0 6.5570 3.9526 -5.7658 0.0000 7 9 0 4.6434 4.2211 1.2431 0.0000 8 9 0 9.8092 2.6310 2.3378 0.0000 9 9 0 0.0000 4.4754 -1.2591 0.0000 10 9 0 1.6251 4.5358 3.4057 0.0000 11 9 0 5.2067 4.5940 4.0236 0.0000 12 9 0 1.8908 4.6314 -3.6379 0.0000 13 9 0 3.1476 4.6303 0.2829 0.0000 14 9 0 0.0000 4.7402 -2.4067 0.0000 15 9 0 0.0000 4.7524 -4.4130 0.0000 0 10 0 0.0000 5.3723 3.7211 0.0000 1 10 0 4.4011 4.4285 3.9878 0.0000 2 10 0 5.1791 5.9623 7.4103 0.0000 3 10 0 15.9852 2.5478 -0.3631 0.0000 4 10 0 6.4913 4.7946 -7.5552 0.0000 5 10 0 19.9412 3.0318 -4.0083 0.0000 6 10 0 0.0000 4.9812 3.7185 0.0000 7 10 0 8.4481 3.8266 -2.5696 0.0000 8 10 0 8.8259 3.8657 -6.2070 0.0000 9 10 0 6.5547 4.8111 6.6410 0.0000 10 10 0 8.4108 3.8064 -1.7822 0.0000 -27 1 1 7.7617 3.4647 -1.8622 0.0000 -26 1 1 9.9908 2.9578 -6.7102 0.0000 -25 1 1 4.9997 4.0682 -2.7241 0.0000 -24 1 1 14.2019 1.4578 -14.8136 0.0000 -23 1 1 0.0000 3.8816 3.1793 0.0000 -22 1 1 17.9256 1.0789 20.3478 0.0000 -21 1 1 3.4472 3.1732 -3.8403 0.0000 -20 1 1 0.0000 3.0855 1.7725 0.0000 -19 1 1 0.0000 2.9643 -0.2155 0.0000 -18 1 1 0.0000 3.0143 2.6489 0.0000 -17 1 1 12.3167 0.9856 12.6017 0.0000 -16 1 1 16.1850 1.1541 -16.1655 0.0000 -15 1 1 9.0928 1.4800 8.4245 0.0000 -14 1 1 5.3566 2.3951 -7.4812 0.0000 -13 1 1 28.1720 0.5851 -27.6159 0.0000 -12 1 1 61.3596 0.4274 58.5202 0.0000 -11 1 1 7.9333 1.0125 0.5011 0.0000 -10 1 1 61.8217 0.4154 -60.8225 0.0000 -9 1 1 28.9111 0.4359 30.4136 0.0000 -8 1 1 7.4541 1.0311 -4.5191 0.0000 -7 1 1 81.9688 0.4946 -83.5774 0.0000 -6 1 1 53.7732 0.3938 52.6722 0.0000 -5 1 1 74.8961 0.4900 76.4618 0.0000 -4 1 1 42.7644 0.3030 -41.3458 0.0000 -3 1 1 86.9869 0.4267 86.9679 0.0000 -2 1 1 40.6297 0.2106 -41.6218 0.0000 -1 1 1 19.8478 0.1743 -22.7460 0.0000 0 1 1 120.7011 0.5274 122.5152 0.0000 1 1 1 71.9560 0.3251 -72.9328 0.0000 2 1 1 83.3525 0.3723 -83.5295 0.0000 3 1 1 128.7701 0.5602 -131.6726 0.0000 4 1 1 44.1867 0.2667 -46.3211 0.0000 5 1 1 48.5464 0.3068 49.4426 0.0000 6 1 1 123.5967 0.7091 -124.5647 0.0000 7 1 1 11.0569 0.6000 -10.7495 0.0000 8 1 1 15.5089 0.7126 16.4944 0.0000 9 1 1 15.9528 0.5690 -18.7901 0.0000 10 1 1 38.6036 0.3828 -37.3553 0.0000 11 1 1 40.1595 0.3970 38.1864 0.0000 12 1 1 39.6303 0.4375 39.2893 0.0000 13 1 1 5.2073 2.0190 -3.5559 0.0000 14 1 1 0.0000 2.9137 1.1604 0.0000 15 1 1 18.9160 0.6139 -18.5441 0.0000 16 1 1 9.2771 1.2106 -6.6514 0.0000 17 1 1 2.5918 2.8313 -0.4597 0.0000 18 1 1 18.0724 0.7479 -17.7124 0.0000 19 1 1 0.0000 3.1388 0.7958 0.0000 20 1 1 5.6502 2.4771 6.7216 0.0000 21 1 1 5.3058 2.8103 -0.1686 0.0000 22 1 1 13.6151 1.2046 15.5148 0.0000 23 1 1 5.3544 3.5691 3.8934 0.0000 24 1 1 14.4874 1.4399 -14.6257 0.0000 25 1 1 10.1195 2.3948 -4.9371 0.0000 26 1 1 7.3419 4.2253 -4.1375 0.0000 27 1 1 7.6125 3.5038 -1.6487 0.0000 -27 2 1 6.3566 4.6527 -0.5955 0.0000 -26 2 1 0.0000 4.0377 6.1960 0.0000 -25 2 1 7.1252 2.9996 -5.5036 0.0000 -24 2 1 3.5212 3.7965 -5.1373 0.0000 -23 2 1 4.3665 3.7418 -5.3250 0.0000 -22 2 1 5.3392 4.0878 -1.8952 0.0000 -21 2 1 3.5081 3.7744 6.2327 0.0000 -20 2 1 4.2878 3.7349 -5.2358 0.0000 -19 2 1 5.7678 2.8579 -3.3677 0.0000 -18 2 1 8.7494 1.4030 10.6578 0.0000 -17 2 1 0.0000 3.0324 2.9712 0.0000 -16 2 1 6.5418 1.7624 4.3795 0.0000 -15 2 1 0.0000 2.4799 0.1254 0.0000 -14 2 1 13.0592 0.7184 13.2211 0.0000 -13 2 1 17.3653 0.7415 16.6238 0.0000 -12 2 1 62.8162 0.5755 -61.9253 0.0000 -11 2 1 2.9646 2.7598 -1.1046 0.0000 -10 2 1 10.8054 1.0852 -10.2541 0.0000 -9 2 1 8.8396 1.3078 -6.1656 0.0000 -8 2 1 23.8644 0.3924 -24.3303 0.0000 -7 2 1 3.9225 1.7394 -5.4121 0.0000 -6 2 1 32.4226 0.4052 33.0101 0.0000 -5 2 1 89.0981 0.4977 -91.8507 0.0000 -4 2 1 20.1674 0.4404 21.8361 0.0000 -3 2 1 13.7349 0.4935 -14.6424 0.0000 -2 2 1 14.3218 0.3695 14.7298 0.0000 -1 2 1 41.3110 0.2838 -42.8056 0.0000 0 2 1 135.7101 0.6827 -135.6886 0.0000 1 2 1 57.4520 0.3270 57.1997 0.0000 2 2 1 116.9698 0.6303 -116.8645 0.0000 3 2 1 48.3655 0.3088 -50.4668 0.0000 4 2 1 47.6772 0.3078 49.8924 0.0000 5 2 1 36.5629 0.2795 -38.6844 0.0000 6 2 1 47.5889 0.3201 -45.3229 0.0000 7 2 1 4.3738 1.2477 -2.7249 0.0000 8 2 1 5.4886 1.1140 4.9210 0.0000 9 2 1 24.7880 0.4336 -23.0561 0.0000 10 2 1 21.9307 0.4209 22.2030 0.0000 11 2 1 17.6824 0.5127 19.6759 0.0000 12 2 1 4.7825 2.6094 3.7690 0.0000 13 2 1 9.1250 1.0488 9.6797 0.0000 14 2 1 4.6272 2.9417 0.3477 0.0000 15 2 1 16.4024 0.6921 17.4652 0.0000 16 2 1 12.3830 1.2477 -10.4469 0.0000 17 2 1 8.8952 1.3779 -8.9349 0.0000 18 2 1 4.3377 2.7785 -2.9348 0.0000 19 2 1 13.1410 1.2675 -12.0529 0.0000 20 2 1 10.6844 1.5809 -8.1996 0.0000 21 2 1 4.6667 3.8981 -6.0304 0.0000 22 2 1 15.4966 1.3844 -13.5358 0.0000 23 2 1 1.3598 3.9163 3.5961 0.0000 24 2 1 12.8107 1.8806 6.9717 0.0000 25 2 1 2.4999 3.9231 5.5084 0.0000 26 2 1 10.9091 2.4796 7.7334 0.0000 27 2 1 0.0000 4.8670 4.0191 0.0000 -26 3 1 14.8132 1.9382 11.5601 0.0000 -25 3 1 8.0369 3.9630 -1.9123 0.0000 -24 3 1 0.0000 4.2112 2.7866 0.0000 -23 3 1 11.4635 2.1453 -7.5695 0.0000 -22 3 1 6.2924 4.2661 -11.9254 0.0000 -21 3 1 7.2693 2.6329 2.7609 0.0000 -20 3 1 5.9653 2.9445 -1.5507 0.0000 -19 3 1 9.6135 2.0262 7.7440 0.0000 -18 3 1 4.3159 3.4364 1.5284 0.0000 -17 3 1 17.4029 1.0697 -19.2924 0.0000 -16 3 1 7.7867 1.7969 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