# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # #data_rabin data_I _shelx_title ' rabin in P 21/c' _shelx_refln_list_code 3 _shelx_F_calc_maximum 579.07 _exptl_crystal_F_000 1808.00 _reflns_d_resolution_high 0.8379 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 10.2683 _cell_length_b 10.9843 _cell_length_c 34.5137 _cell_angle_alpha 90.000 _cell_angle_beta 93.294 _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 54.8624 0.4521 -62.6172 0.0000 2 0 0 149.4841 0.8202 -163.4179 0.0000 3 0 0 34.0518 1.1131 37.6990 0.0000 4 0 0 47.6785 3.0058 54.1949 0.0000 5 0 0 237.5304 4.6109 -238.9136 0.0000 6 0 0 168.0523 2.0721 -172.4013 0.0000 7 0 0 130.8114 1.3025 134.3627 0.0000 8 0 0 28.3523 2.8161 27.9844 0.0000 9 0 0 79.5303 0.8225 -75.2699 0.0000 10 0 0 8.1456 9.5852 -8.0117 0.0000 11 0 0 59.9473 1.7731 59.5388 0.0000 12 0 0 16.9165 0.9755 -15.7437 0.0000 1 1 0 96.5926 5.8611 -100.5457 0.0000 2 1 0 282.0003 9.5872 267.6649 0.0000 3 1 0 144.4355 3.9080 159.5779 0.0000 4 1 0 55.9917 2.1108 -62.1395 0.0000 5 1 0 95.1893 1.4368 -102.2015 0.0000 6 1 0 67.6966 0.8432 71.8544 0.0000 7 1 0 18.4028 0.8588 19.0875 0.0000 8 1 0 10.4368 8.7496 -7.2100 0.0000 9 1 0 23.9263 0.9090 -21.9107 0.0000 10 1 0 66.0746 1.7755 60.6743 0.0000 11 1 0 15.9402 1.1326 -17.3369 0.0000 12 1 0 23.3204 0.8353 -23.7155 0.0000 0 2 0 28.3428 0.8044 -24.4890 0.0000 1 2 0 140.7117 8.4453 -143.9518 0.0000 2 2 0 193.7119 6.8534 -192.4913 0.0000 3 2 0 147.8586 8.4338 153.9199 0.0000 4 2 0 107.6452 3.9329 114.2911 0.0000 5 2 0 13.4783 0.8029 13.2148 0.0000 6 2 0 59.2595 0.6131 -61.0384 0.0000 7 2 0 89.3232 0.8904 91.1342 0.0000 8 2 0 25.6117 1.2569 -23.9257 0.0000 9 2 0 40.2028 0.7780 -37.8715 0.0000 10 2 0 10.9585 1.8858 -13.3540 0.0000 11 2 0 26.0774 0.8008 25.4427 0.0000 12 2 0 4.4636 4.1308 4.4097 0.0000 1 3 0 235.7238 9.7474 -227.0944 0.0000 2 3 0 47.6337 3.8718 46.5484 0.0000 3 3 0 242.3319 11.5392 230.1275 0.0000 4 3 0 144.5179 4.3562 -147.7292 0.0000 5 3 0 127.2430 2.8862 -130.6830 0.0000 6 3 0 87.4417 1.6280 90.5529 0.0000 7 3 0 26.6571 0.7950 27.2631 0.0000 8 3 0 113.3702 1.2391 -107.8859 0.0000 9 3 0 0.0000 7.0366 -2.2499 0.0000 10 3 0 72.0084 1.9505 68.1504 0.0000 11 3 0 8.1163 3.0773 7.3184 0.0000 0 4 0 230.5828 2.1733 -215.2979 0.0000 1 4 0 17.8412 5.5019 -7.2574 0.0000 2 4 0 149.3877 11.7200 153.7274 0.0000 3 4 0 106.4636 6.4723 -107.4880 0.0000 4 4 0 14.7674 0.8984 -13.4220 0.0000 5 4 0 69.3590 0.7703 70.8811 0.0000 6 4 0 58.6598 0.6026 59.4913 0.0000 7 4 0 63.2593 0.6654 -64.6924 0.0000 8 4 0 7.6162 3.1189 -4.2093 0.0000 9 4 0 52.3649 0.7487 48.3889 0.0000 10 4 0 0.0000 6.5640 -8.1313 0.0000 11 4 0 26.2284 1.6032 -24.1890 0.0000 1 5 0 143.3092 10.1680 -140.0374 0.0000 2 5 0 18.6920 0.8516 20.7702 0.0000 3 5 0 69.6868 2.9583 70.3882 0.0000 4 5 0 61.9399 1.7426 62.5764 0.0000 5 5 0 69.4317 2.0773 -67.3993 0.0000 6 5 0 127.4002 2.0122 124.7943 0.0000 7 5 0 23.3420 1.0474 23.2637 0.0000 8 5 0 27.0209 0.9661 -26.7235 0.0000 9 5 0 19.7652 1.9687 -19.5917 0.0000 10 5 0 8.8452 4.1097 10.4709 0.0000 11 5 0 7.1805 2.1490 -7.8643 0.0000 0 6 0 216.9031 2.4336 -209.3051 0.0000 1 6 0 66.3890 1.8370 65.4314 0.0000 2 6 0 106.8220 8.3196 105.5789 0.0000 3 6 0 71.4044 3.8874 -73.8825 0.0000 4 6 0 164.5864 6.7435 -166.4690 0.0000 5 6 0 105.1520 2.2884 106.1501 0.0000 6 6 0 52.2484 0.7507 52.0048 0.0000 7 6 0 80.2069 1.5562 -79.7673 0.0000 8 6 0 12.8186 2.4634 -10.0629 0.0000 9 6 0 63.3671 4.0542 62.0980 0.0000 10 6 0 9.7582 1.5315 8.8610 0.0000 1 7 0 87.0384 0.9319 85.5339 0.0000 2 7 0 9.3938 7.1970 -8.0332 0.0000 3 7 0 91.9360 9.7771 -89.6122 0.0000 4 7 0 22.2409 3.4981 21.9765 0.0000 5 7 0 40.6560 3.8972 41.1529 0.0000 6 7 0 63.2684 2.2721 -65.5482 0.0000 7 7 0 0.0000 7.3500 7.2949 0.0000 8 7 0 21.7353 1.9783 20.8273 0.0000 9 7 0 20.6821 1.6616 22.6204 0.0000 10 7 0 30.8629 3.8718 -31.3537 0.0000 0 8 0 41.6833 0.9345 -40.1264 0.0000 1 8 0 7.0706 2.1115 -3.3577 0.0000 2 8 0 97.1901 4.3155 90.5252 0.0000 3 8 0 18.0275 1.1706 -17.3681 0.0000 4 8 0 15.5354 2.0290 -13.9067 0.0000 5 8 0 12.4114 3.6189 11.7753 0.0000 6 8 0 3.4141 3.6550 5.1885 0.0000 7 8 0 29.7299 4.4677 -28.6301 0.0000 8 8 0 13.6000 4.6670 -16.1545 0.0000 9 8 0 14.4079 0.8450 15.5733 0.0000 1 9 0 117.6511 1.1581 109.9272 0.0000 2 9 0 60.6033 2.6343 -58.4963 0.0000 3 9 0 82.1510 3.0358 -78.0900 0.0000 4 9 0 60.7281 4.5512 56.1613 0.0000 5 9 0 65.5895 5.5249 62.1243 0.0000 6 9 0 61.7868 4.0952 -59.8450 0.0000 7 9 0 37.8956 3.5043 -39.8236 0.0000 8 9 0 44.3812 3.4198 46.6761 0.0000 0 10 0 37.7821 0.9811 36.2455 0.0000 1 10 0 6.6133 3.8715 3.8982 0.0000 2 10 0 64.7933 1.0537 -62.9790 0.0000 3 10 0 29.9747 1.7368 28.8094 0.0000 4 10 0 12.8601 1.2387 10.0622 0.0000 5 10 0 29.9082 1.9030 -28.4302 0.0000 6 10 0 13.7125 1.4335 -14.9779 0.0000 7 10 0 31.2019 2.0240 34.0533 0.0000 1 11 0 46.1822 1.3243 43.7349 0.0000 2 11 0 33.5805 0.6979 -30.5845 0.0000 3 11 0 15.9203 1.1003 -14.2973 0.0000 4 11 0 10.3523 1.1941 -10.7234 0.0000 5 11 0 27.3047 2.2858 28.1044 0.0000 6 11 0 29.5593 1.9592 -31.8547 0.0000 0 12 0 53.3334 0.7460 57.5849 0.0000 1 12 0 17.8969 0.6965 -19.2333 0.0000 2 12 0 49.0303 1.2361 -51.2343 0.0000 3 12 0 23.4946 0.6038 25.2816 0.0000 4 12 0 48.8298 2.4306 53.4377 0.0000 1 13 0 21.0447 0.5547 -21.5995 0.0000 -12 1 1 28.1728 0.9192 -26.5069 0.0000 -11 1 1 43.2877 1.0216 -43.1241 0.0000 -10 1 1 39.4385 0.8049 36.7381 0.0000 -9 1 1 58.5430 0.7001 53.7980 0.0000 -8 1 1 73.5917 0.7608 -74.3543 0.0000 -7 1 1 34.7961 1.7752 -36.6243 0.0000 -6 1 1 252.3970 3.1042 244.9625 0.0000 -5 1 1 34.9220 1.2257 -37.7881 0.0000 -4 1 1 133.2988 1.3862 -144.9550 0.0000 -3 1 1 50.2625 1.2729 -52.0054 0.0000 -2 1 1 64.0485 2.6178 73.4093 0.0000 -1 1 1 33.6288 3.8467 -33.6294 0.0000 0 1 1 380.0946 23.9727 -331.4307 0.0000 1 1 1 273.5535 17.6738 246.2238 0.0000 2 1 1 94.8416 4.9525 105.2016 0.0000 3 1 1 159.9196 4.5104 -169.9833 0.0000 4 1 1 2.5860 5.2137 1.2397 0.0000 5 1 1 206.2380 1.4338 207.7303 0.0000 6 1 1 0.0000 5.6694 3.2586 0.0000 7 1 1 128.8467 2.1565 -127.7190 0.0000 8 1 1 63.9288 1.1492 64.2222 0.0000 9 1 1 31.7206 0.8402 30.3448 0.0000 10 1 1 39.3798 0.8239 -36.5955 0.0000 11 1 1 30.8510 1.0632 -29.9029 0.0000 12 1 1 33.0069 0.9064 35.4061 0.0000 -12 2 1 32.3377 0.9070 -32.5123 0.0000 -11 2 1 35.9566 1.0275 36.5486 0.0000 -10 2 1 61.7140 1.1936 57.2067 0.0000 -9 2 1 78.7818 2.7481 -72.3413 0.0000 -8 2 1 52.4343 2.7759 -50.5159 0.0000 -7 2 1 97.9582 1.3516 96.2681 0.0000 -6 2 1 13.6377 1.3901 15.5405 0.0000 -5 2 1 180.8137 1.6087 -186.7829 0.0000 -4 2 1 23.0943 0.5270 23.3156 0.0000 -3 2 1 208.2560 5.3209 207.1871 0.0000 -2 2 1 118.0126 3.5041 -123.1526 0.0000 -1 2 1 250.4731 20.2509 -239.1263 0.0000 0 2 1 83.1786 2.1518 84.2865 0.0000 1 2 1 181.6533 14.6345 178.8337 0.0000 2 2 1 78.9166 3.8980 -84.9163 0.0000 3 2 1 76.6095 5.0940 -83.4123 0.0000 4 2 1 235.4190 6.5923 235.6591 0.0000 5 2 1 12.1209 0.8615 10.8568 0.0000 6 2 1 149.7881 2.3662 -151.3575 0.0000 7 2 1 69.3095 0.6742 66.9074 0.0000 8 2 1 71.1321 0.8407 69.1026 0.0000 9 2 1 43.0946 2.7237 -39.5634 0.0000 10 2 1 60.6864 1.0172 -56.6388 0.0000 11 2 1 47.5795 0.9735 50.0599 0.0000 12 2 1 9.8562 1.8227 9.1600 0.0000 -11 3 1 9.3838 2.1233 7.0266 0.0000 -10 3 1 19.2143 1.6521 18.7416 0.0000 -9 3 1 17.7518 1.2217 -16.8416 0.0000 -8 3 1 12.3672 1.9235 -11.1107 0.0000 -7 3 1 36.6394 1.2444 -35.6297 0.0000 -6 3 1 55.2171 0.5722 -56.3126 0.0000 -5 3 1 5.3960 2.0669 -5.6880 0.0000 -4 3 1 33.3227 0.9782 -34.2226 0.0000 -3 3 1 44.0286 1.4122 44.9924 0.0000 -2 3 1 139.6073 12.7183 139.6491 0.0000 -1 3 1 220.6645 11.4028 213.4265 0.0000 0 3 1 28.8661 0.5901 -29.6976 0.0000 1 3 1 13.8747 1.1948 -13.6692 0.0000 2 3 1 8.7651 1.0785 -9.6484 0.0000 3 3 1 12.5805 0.7555 -10.6753 0.0000 4 3 1 53.2618 1.1931 -57.7862 0.0000 5 3 1 28.3245 0.5710 -28.6064 0.0000 6 3 1 20.2677 0.7765 -20.4409 0.0000 7 3 1 8.3746 2.4672 7.2936 0.0000 8 3 1 7.7860 7.4113 -10.6322 0.0000 9 3 1 0.0000 6.7385 6.1192 0.0000 10 3 1 3.7873 4.3645 7.2172 0.0000 11 3 1 0.0000 6.6739 3.5762 0.0000 -11 4 1 29.5809 0.9851 28.8668 0.0000 -10 4 1 31.5121 1.2059 29.4891 0.0000 -9 4 1 68.6016 2.0369 -63.6848 0.0000 -8 4 1 56.3158 0.7057 -54.4046 0.0000 -7 4 1 96.0454 3.8440 95.4877 0.0000 -6 4 1 40.2809 1.0860 38.9321 0.0000 -5 4 1 121.1540 3.9553 -127.3940 0.0000 -4 4 1 12.1922 1.0181 14.5162 0.0000 -3 4 1 167.8744 9.1663 171.2472 0.0000 -2 4 1 17.2153 3.0126 -16.2412 0.0000 -1 4 1 195.6738 8.2932 -194.6152 0.0000 0 4 1 174.0234 2.2254 166.3120 0.0000 1 4 1 41.2603 1.5966 42.6570 0.0000 2 4 1 182.1474 11.9975 -179.9130 0.0000 3 4 1 92.1068 3.7666 -93.1282 0.0000 4 4 1 169.1736 7.8366 169.3504 0.0000 5 4 1 66.5511 2.2250 68.4636 0.0000 6 4 1 120.5586 5.6847 -120.1587 0.0000 7 4 1 63.5094 1.3945 64.2599 0.0000 8 4 1 62.0842 0.7121 59.7261 0.0000 9 4 1 45.6962 0.7804 -44.5996 0.0000 10 4 1 60.6333 1.0559 -56.8179 0.0000 11 4 1 33.1075 0.9582 34.6679 0.0000 -11 5 1 31.2925 0.8733 30.0609 0.0000 -10 5 1 36.0630 1.0321 -35.9215 0.0000 -9 5 1 56.5211 2.6494 -52.5597 0.0000 -8 5 1 74.9014 0.9221 74.0276 0.0000 -7 5 1 39.1084 1.2948 38.8799 0.0000 -6 5 1 122.0660 1.6531 -120.0224 0.0000 -5 5 1 28.5696 0.8963 27.3131 0.0000 -4 5 1 120.7627 1.3586 120.0172 0.0000 -3 5 1 35.6006 0.6164 -36.7943 0.0000 -2 5 1 164.6312 1.2222 -165.4967 0.0000 -1 5 1 49.4782 2.1878 50.5868 0.0000 0 5 1 217.5288 1.6230 208.2634 0.0000 1 5 1 131.9048 8.3760 -132.2612 0.0000 2 5 1 36.5784 0.9908 -37.6772 0.0000 3 5 1 117.0196 3.2939 116.7159 0.0000 4 5 1 40.4251 0.6213 39.9115 0.0000 5 5 1 155.1400 8.6267 -153.1461 0.0000 6 5 1 24.8954 0.9256 23.0808 0.0000 7 5 1 87.5964 1.0836 86.4082 0.0000 8 5 1 54.4041 0.8631 -52.6325 0.0000 9 5 1 49.4039 3.7976 -47.4528 0.0000 10 5 1 31.5406 1.0407 32.6702 0.0000 11 5 1 22.2448 0.9420 23.3176 0.0000 -10 6 1 14.4557 1.4278 -14.6605 0.0000 -9 6 1 25.6626 1.3151 25.6089 0.0000 -8 6 1 0.0000 8.9471 -0.0937 0.0000 -7 6 1 38.7556 1.5389 38.1657 0.0000 -6 6 1 25.3995 1.3120 -25.2794 0.0000 -5 6 1 4.9074 7.4946 13.3112 0.0000 -4 6 1 10.4221 3.1573 -8.4558 0.0000 -3 6 1 28.5877 2.5232 -32.0934 0.0000 -2 6 1 0.0000 5.7097 1.6844 0.0000 -1 6 1 8.1343 6.0468 -7.6121 0.0000 0 6 1 69.3401 1.1468 67.5007 0.0000 1 6 1 22.4143 0.7677 -21.0177 0.0000 2 6 1 28.9980 3.2525 28.4010 0.0000 3 6 1 12.3963 6.2399 13.1459 0.0000 4 6 1 64.2146 1.0507 -65.8247 0.0000 5 6 1 10.9340 1.8331 -8.9440 0.0000 6 6 1 41.3403 0.8678 -43.9745 0.0000 7 6 1 3.2414 7.0391 1.5736 0.0000 8 6 1 15.4414 3.5539 11.8126 0.0000 9 6 1 18.3174 1.7253 18.2415 0.0000 10 6 1 15.3693 1.2702 16.9865 0.0000 -10 7 1 25.7939 0.9544 -24.6403 0.0000 -9 7 1 20.8810 1.3122 -20.2103 0.0000 -8 7 1 62.1830 0.9660 63.8112 0.0000 -7 7 1 15.2865 1.2939 15.1490 0.0000 -6 7 1 76.9268 2.8533 -79.8442 0.0000 -5 7 1 0.0000 6.9064 4.8958 0.0000 -4 7 1 111.6438 12.0358 109.1520 0.0000 -3 7 1 18.3738 4.6504 -15.1715 0.0000 -2 7 1 134.3331 10.0893 -128.5331 0.0000 -1 7 1 48.9169 0.7297 48.0783 0.0000 0 7 1 59.9198 0.6086 58.1694 0.0000 1 7 1 112.7607 4.8525 -109.1133 0.0000 2 7 1 88.6118 5.0028 -85.7775 0.0000 3 7 1 96.7638 8.8988 91.9596 0.0000 4 7 1 43.2172 4.0906 40.7892 0.0000 5 7 1 116.1897 9.5056 -117.5256 0.0000 6 7 1 33.7291 1.1900 33.6451 0.0000 7 7 1 78.3599 3.5549 78.5570 0.0000 8 7 1 14.7454 1.9709 -14.4275 0.0000 9 7 1 22.4734 1.1140 -24.9570 0.0000 10 7 1 20.3092 0.8863 22.8747 0.0000 -9 8 1 32.0969 0.9173 31.4293 0.0000 -8 8 1 26.7126 1.1741 25.6052 0.0000 -7 8 1 52.8621 0.9416 -54.3916 0.0000 -6 8 1 27.4597 2.5307 -28.1822 0.0000 -5 8 1 89.1715 9.4840 83.9790 0.0000 -4 8 1 4.6311 4.3414 3.5620 0.0000 -3 8 1 109.0206 4.2867 -103.3346 0.0000 -2 8 1 67.2278 2.2210 64.0874 0.0000 -1 8 1 90.4768 1.7663 87.4548 0.0000 0 8 1 69.1504 0.7286 -68.8431 0.0000 1 8 1 97.7219 0.9650 -93.2587 0.0000 2 8 1 122.6157 5.7496 116.7459 0.0000 3 8 1 54.6924 3.6099 54.3899 0.0000 4 8 1 93.7247 6.9213 -88.0301 0.0000 5 8 1 5.1931 5.7861 2.0691 0.0000 6 8 1 73.4733 10.1509 73.0177 0.0000 7 8 1 38.9281 1.1875 -36.0136 0.0000 8 8 1 54.1023 0.8117 -58.7056 0.0000 9 8 1 23.9964 0.8856 27.6292 0.0000 -8 9 1 0.0000 3.3033 0.2889 0.0000 -7 9 1 3.7326 3.8057 -3.7667 0.0000 -6 9 1 11.9558 1.7372 9.6175 0.0000 -5 9 1 18.0031 1.0711 17.8318 0.0000 -4 9 1 10.9601 1.6348 -12.3601 0.0000 -3 9 1 8.6243 2.6274 -5.7221 0.0000 -2 9 1 13.2869 1.3199 -9.7987 0.0000 -1 9 1 26.1962 0.8294 -25.9741 0.0000 0 9 1 33.5036 0.7498 -32.5215 0.0000 1 9 1 5.0578 3.3170 -0.8412 0.0000 2 9 1 25.7910 0.8697 25.0159 0.0000 3 9 1 17.0628 1.2672 15.4659 0.0000 4 9 1 38.9373 3.1828 35.8544 0.0000 5 9 1 4.4596 3.8872 -4.5787 0.0000 6 9 1 0.0000 7.5985 5.2644 0.0000 7 9 1 21.2889 1.0697 -23.5121 0.0000 8 9 1 0.0000 5.7304 5.0258 0.0000 -7 10 1 45.6196 0.7541 -46.6539 0.0000 -6 10 1 19.9007 1.0801 -19.7471 0.0000 -5 10 1 61.1062 0.9442 59.5932 0.0000 -4 10 1 33.9798 2.9541 -31.8302 0.0000 -3 10 1 43.0137 1.9504 -40.2619 0.0000 -2 10 1 0.0000 6.1033 2.3752 0.0000 -1 10 1 95.7110 0.9546 88.8758 0.0000 0 10 1 63.4579 0.6570 -57.6224 0.0000 1 10 1 62.1360 1.6240 -57.9163 0.0000 2 10 1 53.2337 0.6729 49.6281 0.0000 3 10 1 15.9141 1.1354 14.0549 0.0000 4 10 1 32.1725 2.2751 -29.7213 0.0000 5 10 1 0.0000 3.9212 -2.9072 0.0000 6 10 1 54.1502 0.7617 59.8726 0.0000 7 10 1 12.1569 1.1895 -13.3619 0.0000 -6 11 1 30.5703 0.7513 31.2975 0.0000 -5 11 1 9.2115 1.5537 7.1284 0.0000 -4 11 1 63.1366 0.9102 -65.7235 0.0000 -3 11 1 24.5874 1.1035 24.0027 0.0000 -2 11 1 52.4227 0.8697 50.1494 0.0000 -1 11 1 5.7856 3.3225 -5.5608 0.0000 0 11 1 40.3426 0.9333 -37.9165 0.0000 1 11 1 54.1073 0.8797 51.8297 0.0000 2 11 1 35.6787 0.9595 34.2847 0.0000 3 11 1 72.0645 0.9970 -66.1746 0.0000 4 11 1 23.8446 0.8905 -25.5183 0.0000 5 11 1 42.4250 0.7405 46.0990 0.0000 6 11 1 5.5442 5.6802 -13.3631 0.0000 -4 12 1 2.9209 3.0700 5.8290 0.0000 -3 12 1 10.2711 1.5853 11.8922 0.0000 -2 12 1 0.0000 5.7388 -1.4630 0.0000 -1 12 1 0.0000 5.7732 -1.5604 0.0000 0 12 1 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