# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_cisdmsm _shelx_title ' cisdmsm in P2(1)/n' _shelx_refln_list_code 3 _shelx_F_calc_maximum 182.30 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.6753 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 8.4637 _cell_length_b 6.0176 _cell_length_c 10.1812 _cell_angle_alpha 90.000 _cell_angle_beta 105.747 _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 0 123.7435 19.9771 140.9789 0.0000 4 0 0 110.0012 5.4344 127.0286 0.0000 6 0 0 34.0855 2.2128 32.4193 0.0000 8 0 0 61.3468 3.1268 60.2260 0.0000 10 0 0 28.7322 1.9672 26.6134 0.0000 1 1 0 152.0523 1.9520 153.9280 0.0000 2 1 0 38.7896 1.6830 -37.5163 0.0000 3 1 0 119.7650 2.4845 117.9054 0.0000 4 1 0 21.1424 0.7621 -22.4528 0.0000 5 1 0 70.0197 2.2513 70.5762 0.0000 6 1 0 6.2645 2.5361 6.9049 0.0000 7 1 0 60.4669 1.6481 59.0085 0.0000 8 1 0 5.3549 4.2195 10.3534 0.0000 9 1 0 35.0817 3.5747 34.3613 0.0000 10 1 0 6.2178 5.1348 2.8402 0.0000 11 1 0 27.0726 1.7004 25.1246 0.0000 0 2 0 163.0996 0.8140 159.0536 0.0000 1 2 0 41.9865 1.4392 -43.2602 0.0000 2 2 0 90.8001 1.0449 88.0677 0.0000 3 2 0 11.5131 0.9068 -11.0265 0.0000 4 2 0 135.7903 2.3585 135.5581 0.0000 5 2 0 20.7383 2.0173 -20.3904 0.0000 6 2 0 62.7308 1.5255 63.4967 0.0000 7 2 0 10.6234 2.5426 12.2637 0.0000 8 2 0 56.9297 2.2092 52.8321 0.0000 9 2 0 0.0000 5.5322 -1.5768 0.0000 10 2 0 13.5615 3.5355 15.8035 0.0000 11 2 0 0.0000 6.2268 1.6291 0.0000 1 3 0 75.1613 1.2947 77.3930 0.0000 2 3 0 16.8335 0.5522 16.8388 0.0000 3 3 0 97.7216 1.7356 92.9407 0.0000 4 3 0 6.6821 2.4156 6.6916 0.0000 5 3 0 78.9544 1.8934 78.7721 0.0000 6 3 0 0.0000 4.1349 -1.8070 0.0000 7 3 0 51.8261 2.8409 55.1613 0.0000 8 3 0 6.1253 4.8470 -7.4804 0.0000 9 3 0 24.0393 3.5180 23.7506 0.0000 10 3 0 3.0978 6.9962 -0.9116 0.0000 0 4 0 101.7397 1.3516 96.4315 0.0000 1 4 0 6.6140 1.3705 -7.4616 0.0000 2 4 0 70.6632 2.2386 70.4452 0.0000 3 4 0 29.8735 0.9148 29.5057 0.0000 4 4 0 71.9501 0.6975 69.4229 0.0000 5 4 0 14.5809 1.8181 -13.5597 0.0000 6 4 0 44.7051 3.3332 40.3317 0.0000 7 4 0 5.3621 4.5805 -3.4245 0.0000 8 4 0 33.8828 5.6494 34.7164 0.0000 9 4 0 4.3955 6.7406 -11.5978 0.0000 10 4 0 18.8370 3.7892 18.5482 0.0000 1 5 0 79.5103 1.5528 76.3026 0.0000 2 5 0 0.1924 3.4224 3.0469 0.0000 3 5 0 55.6465 0.9685 52.8269 0.0000 4 5 0 2.2040 3.7603 -0.6720 0.0000 5 5 0 32.0566 1.3370 30.4390 0.0000 6 5 0 0.0000 5.0649 -0.3165 0.0000 7 5 0 28.6915 1.8008 27.1679 0.0000 8 5 0 4.8121 6.7449 -3.3255 0.0000 9 5 0 20.7106 3.7161 21.2451 0.0000 0 6 0 51.1628 1.4843 48.4976 0.0000 1 6 0 16.0839 1.5536 -14.5225 0.0000 2 6 0 45.3569 1.2644 43.6209 0.0000 3 6 0 0.0000 4.3977 -3.7317 0.0000 4 6 0 31.9932 1.2346 32.2100 0.0000 5 6 0 8.7579 4.3363 -9.5674 0.0000 6 6 0 27.1028 1.7355 25.5663 0.0000 7 6 0 8.7946 4.9243 5.7148 0.0000 8 6 0 17.6936 3.7700 19.5565 0.0000 1 7 0 31.6963 1.3950 28.8149 0.0000 2 7 0 0.0000 4.8430 -5.9336 0.0000 3 7 0 30.8278 1.3467 30.4730 0.0000 4 7 0 10.3901 4.5938 -5.2838 0.0000 5 7 0 29.3957 2.9767 26.7525 0.0000 6 7 0 0.0000 6.5015 1.0842 0.0000 7 7 0 21.4170 3.9857 18.8368 0.0000 0 8 0 6.2659 6.2373 14.5151 0.0000 1 8 0 0.0000 5.4117 -1.1254 0.0000 2 8 0 21.5322 1.9680 19.5470 0.0000 3 8 0 0.0000 5.5786 3.2868 0.0000 -11 0 1 30.1356 3.2823 29.9353 0.0000 -9 0 1 25.8510 2.4341 26.6990 0.0000 -7 0 1 58.1185 7.7990 54.5155 0.0000 -5 0 1 79.4565 4.9300 76.8151 0.0000 -3 0 1 165.0391 1.5904 170.1087 0.0000 -1 0 1 131.1409 4.6773 171.0165 0.0000 1 0 1 122.8706 3.7560 136.9091 0.0000 3 0 1 67.5245 1.3196 72.9009 0.0000 5 0 1 63.8174 4.0407 70.2508 0.0000 7 0 1 67.2714 7.0687 65.2165 0.0000 9 0 1 42.3121 7.8888 40.8787 0.0000 11 0 1 25.1318 9.4685 21.5446 0.0000 -11 1 1 10.1219 4.9175 -5.7331 0.0000 -10 1 1 24.8159 1.7948 23.2505 0.0000 -9 1 1 0.0000 4.7381 -3.9182 0.0000 -8 1 1 62.1103 4.0124 59.3655 0.0000 -7 1 1 5.3473 4.0650 -0.3584 0.0000 -6 1 1 56.3495 1.3451 53.1421 0.0000 -5 1 1 29.5175 1.0580 29.2427 0.0000 -4 1 1 140.3054 4.0123 146.0686 0.0000 -3 1 1 3.9131 1.8639 -0.9202 0.0000 -2 1 1 95.4827 1.7865 96.9302 0.0000 -1 1 1 32.1513 0.8786 -32.2645 0.0000 0 1 1 185.6482 1.2670 178.9691 0.0000 1 1 1 75.8112 0.8607 -71.2577 0.0000 2 1 1 43.6333 1.3183 43.1314 0.0000 3 1 1 5.5424 1.1059 3.9099 0.0000 4 1 1 106.4745 2.6124 104.1482 0.0000 5 1 1 12.6088 1.9195 12.5769 0.0000 6 1 1 40.3063 1.5591 42.0215 0.0000 7 1 1 15.9842 1.5068 16.0087 0.0000 8 1 1 58.8176 2.1910 56.4746 0.0000 9 1 1 7.8976 6.2278 -4.2750 0.0000 10 1 1 20.0055 2.0871 19.7516 0.0000 11 1 1 6.3520 5.5889 -2.6485 0.0000 -11 2 1 23.4736 5.1647 22.8420 0.0000 -10 2 1 7.3658 5.6252 -5.9238 0.0000 -9 2 1 38.2703 2.7579 35.4862 0.0000 -8 2 1 5.1691 4.6012 0.3364 0.0000 -7 2 1 74.5103 3.4727 73.4924 0.0000 -6 2 1 6.2131 2.7034 4.9575 0.0000 -5 2 1 69.3850 1.4979 73.0298 0.0000 -4 2 1 17.2127 0.8261 18.7045 0.0000 -3 2 1 85.1707 2.7550 90.3986 0.0000 -2 2 1 6.9797 0.8916 -6.7059 0.0000 -1 2 1 89.6604 1.5952 85.8921 0.0000 0 2 1 19.5616 0.5723 -19.0322 0.0000 1 2 1 137.7630 2.0959 133.1361 0.0000 2 2 1 20.6905 0.5976 -20.2001 0.0000 3 2 1 125.6496 2.8572 121.5908 0.0000 4 2 1 6.1374 2.1938 7.1465 0.0000 5 2 1 85.3885 1.6340 81.0038 0.0000 6 2 1 9.3278 2.1016 9.4889 0.0000 7 2 1 44.8274 4.1963 44.3025 0.0000 8 2 1 5.1316 4.7040 1.5038 0.0000 9 2 1 24.1681 2.1290 23.4607 0.0000 10 2 1 0.0000 5.5756 -2.9446 0.0000 -10 3 1 22.4878 3.9447 22.0573 0.0000 -9 3 1 11.0011 4.2298 8.9631 0.0000 -8 3 1 58.7007 6.9835 54.8802 0.0000 -7 3 1 13.1470 2.2341 -11.7561 0.0000 -6 3 1 59.8669 1.0871 58.4079 0.0000 -5 3 1 0.0000 3.2434 -0.7946 0.0000 -4 3 1 81.5378 1.4756 84.2011 0.0000 -3 3 1 34.1282 0.5618 -33.7487 0.0000 -2 3 1 48.7148 1.0074 49.3316 0.0000 -1 3 1 15.5149 0.5236 16.1218 0.0000 0 3 1 108.4773 2.6954 110.9948 0.0000 1 3 1 19.1700 0.6909 -17.7552 0.0000 2 3 1 94.1083 1.9179 89.2538 0.0000 3 3 1 14.5262 0.7872 14.1608 0.0000 4 3 1 101.9561 2.1198 100.7820 0.0000 5 3 1 21.1158 0.9077 -20.6712 0.0000 6 3 1 40.8175 1.4633 40.1887 0.0000 7 3 1 0.0000 5.9569 3.8547 0.0000 8 3 1 27.6698 2.1532 32.5591 0.0000 9 3 1 3.5229 5.9826 -4.2007 0.0000 10 3 1 18.8086 3.3333 14.6136 0.0000 -10 4 1 0.0000 7.3506 2.8650 0.0000 -9 4 1 23.5106 4.2158 23.6051 0.0000 -8 4 1 9.1731 5.4846 5.5016 0.0000 -7 4 1 42.2270 3.0948 41.9144 0.0000 -6 4 1 11.7196 2.3395 -13.7947 0.0000 -5 4 1 53.5971 1.8298 53.7006 0.0000 -4 4 1 10.6854 1.4327 -10.9733 0.0000 -3 4 1 80.7062 1.0986 78.3636 0.0000 -2 4 1 0.0000 2.5842 -1.6644 0.0000 -1 4 1 81.8407 1.4116 81.3335 0.0000 0 4 1 27.4817 0.7665 26.1415 0.0000 1 4 1 80.0438 0.5462 77.9310 0.0000 2 4 1 10.4269 1.2497 10.2267 0.0000 3 4 1 65.7016 1.4457 64.0704 0.0000 4 4 1 7.7895 2.1031 -7.8479 0.0000 5 4 1 51.1364 0.8755 48.9087 0.0000 6 4 1 12.1348 2.1434 -12.9656 0.0000 7 4 1 44.5997 5.5047 38.0395 0.0000 8 4 1 9.1505 5.3592 -3.3965 0.0000 9 4 1 19.6147 2.8030 23.1204 0.0000 -9 5 1 0.0000 6.9452 4.8492 0.0000 -8 5 1 21.8038 3.1333 20.8285 0.0000 -7 5 1 3.6032 4.7782 -6.8188 0.0000 -6 5 1 31.0111 2.1226 29.7849 0.0000 -5 5 1 5.5254 4.2682 4.0754 0.0000 -4 5 1 58.4027 0.9360 56.7176 0.0000 -3 5 1 17.9758 1.2491 -17.3207 0.0000 -2 5 1 72.6518 1.0757 71.3061 0.0000 -1 5 1 8.0872 1.5899 7.8372 0.0000 0 5 1 74.0658 1.2738 71.0424 0.0000 1 5 1 15.8172 0.9755 -15.6559 0.0000 2 5 1 47.0501 0.7320 45.0072 0.0000 3 5 1 9.0425 2.6299 6.9779 0.0000 4 5 1 41.3293 0.8842 39.6087 0.0000 5 5 1 11.9963 2.1640 -11.4845 0.0000 6 5 1 34.6246 1.2208 34.3147 0.0000 7 5 1 6.1551 5.7716 4.5066 0.0000 8 5 1 29.7774 2.4308 29.5796 0.0000 9 5 1 0.0000 6.6225 -3.3682 0.0000 -8 6 1 0.0000 8.2032 1.4276 0.0000 -7 6 1 22.3547 2.4842 22.8336 0.0000 -6 6 1 5.3390 5.9036 3.2852 0.0000 -5 6 1 33.1845 1.5802 33.4635 0.0000 -4 6 1 9.0129 3.5617 9.9218 0.0000 -3 6 1 47.4366 1.0396 46.8954 0.0000 -2 6 1 0.0000 4.3141 -3.4361 0.0000 -1 6 1 52.8141 0.9090 50.2429 0.0000 0 6 1 7.8409 3.1510 -9.3287 0.0000 1 6 1 43.6556 0.9770 41.9110 0.0000 2 6 1 8.6311 3.0898 -8.0499 0.0000 3 6 1 35.3824 1.0260 34.2140 0.0000 4 6 1 0.0000 4.2893 2.9286 0.0000 5 6 1 26.8929 1.7599 28.2181 0.0000 6 6 1 8.1193 4.8267 5.1118 0.0000 7 6 1 24.8398 1.8236 24.5756 0.0000 8 6 1 0.0000 7.1934 0.3137 0.0000 -7 7 1 4.6535 7.6285 -1.4089 0.0000 -6 7 1 20.4804 2.4184 23.0325 0.0000 -5 7 1 10.0176 4.8826 6.5403 0.0000 -4 7 1 24.0000 1.7046 22.9745 0.0000 -3 7 1 1.3254 4.9375 -2.4542 0.0000 -2 7 1 28.9824 1.5750 27.9471 0.0000 -1 7 1 2.1388 4.6959 -1.0348 0.0000 0 7 1 32.1277 1.2170 31.1596 0.0000 1 7 1 10.2170 3.0183 -11.8089 0.0000 2 7 1 39.5305 1.2510 37.8177 0.0000 3 7 1 6.7115 4.9083 1.6143 0.0000 4 7 1 30.1339 1.6977 30.2457 0.0000 5 7 1 4.4086 5.8965 -0.8651 0.0000 6 7 1 17.6262 3.4647 21.5233 0.0000 7 7 1 4.9898 8.0534 3.1781 0.0000 -3 8 1 15.5384 2.8024 16.9232 0.0000 -2 8 1 0.0000 5.4865 -0.9909 0.0000 -1 8 1 19.5297 2.1224 19.4268 0.0000 0 8 1 0.0000 5.4634 1.2062 0.0000 1 8 1 23.7234 1.8222 23.3691 0.0000 2 8 1 7.8709 5.4033 0.4697 0.0000 3 8 1 25.4179 1.8396 24.1328 0.0000 -12 0 2 26.4267 5.9942 21.2260 0.0000 -10 0 2 15.0726 4.9047 16.4202 0.0000 -8 0 2 55.4122 3.4890 54.1669 0.0000 -6 0 2 65.5776 4.2285 62.1233 0.0000 -4 0 2 165.2370 1.7091 156.5581 0.0000 -2 0 2 53.1812 2.3366 60.3738 0.0000 0 0 2 110.1699 4.9377 121.5332 0.0000 2 0 2 38.9289 1.3557 39.0912 0.0000 4 0 2 120.0572 1.6930 128.0465 0.0000 6 0 2 60.2955 4.5631 65.2167 0.0000 8 0 2 58.3436 3.2078 60.0834 0.0000 10 0 2 11.7931 4.9305 15.2572 0.0000 -11 1 2 26.3493 1.8611 27.5362 0.0000 -10 1 2 2.5800 5.3428 -2.7577 0.0000 -9 1 2 29.1020 2.5795 27.8344 0.0000 -8 1 2 12.8112 2.2210 13.5837 0.0000 -7 1 2 78.3431 2.5852 72.9609 0.0000 -6 1 2 14.3887 1.5811 14.7554 0.0000 -5 1 2 78.9381 2.8301 81.1331 0.0000 -4 1 2 3.6567 3.2085 2.7447 0.0000 -3 1 2 144.7361 2.9003 147.4451 0.0000 -2 1 2 40.4230 0.8377 -43.3230 0.0000 -1 1 2 107.4539 1.7861 110.3108 0.0000 0 1 2 23.5913 0.5318 -22.4746 0.0000 1 1 2 131.6862 2.4968 129.6003 0.0000 2 1 2 15.2573 0.7043 14.8294 0.0000 3 1 2 91.8785 1.9548 90.8213 0.0000 4 1 2 26.4431 0.5785 27.5301 0.0000 5 1 2 85.8162 2.5735 84.6060 0.0000 6 1 2 4.0147 3.2750 2.6376 0.0000 7 1 2 51.3552 1.3087 52.5479 0.0000 8 1 2 8.8637 3.2268 -7.2349 0.0000 9 1 2 31.3673 1.7985 31.0999 0.0000 10 1 2 1.9156 5.0019 -4.9898 0.0000 11 1 2 9.1230 7.5416 16.6233 0.0000 -11 2 2 8.4823 6.3861 -4.8964 0.0000 -10 2 2 26.9950 1.6955 28.8395 0.0000 -9 2 2 3.7350 5.7844 6.3722 0.0000 -8 2 2 61.0858 2.7425 58.9230 0.0000 -7 2 2 0.0000 5.0991 1.7096 0.0000 -6 2 2 37.7264 1.7781 41.6211 0.0000 -5 2 2 15.8646 1.0168 16.9021 0.0000 -4 2 2 80.5706 1.1420 84.1704 0.0000 -3 2 2 27.3114 1.6015 -27.3543 0.0000 -2 2 2 61.0627 0.6759 61.1847 0.0000 -1 2 2 7.8015 0.7929 7.0375 0.0000 0 2 2 169.1388 1.1186 161.4441 0.0000 1 2 2 4.9910 1.5137 -3.9903 0.0000 2 2 2 95.8650 1.9756 93.6194 0.0000 3 2 2 41.4642 1.1367 38.3757 0.0000 4 2 2 106.1634 4.0713 98.4667 0.0000 5 2 2 5.3736 2.6900 2.7025 0.0000 6 2 2 33.7273 1.6173 32.8797 0.0000 7 2 2 3.6029 4.2480 3.9961 0.0000 8 2 2 43.2661 4.1575 41.3008 0.0000 9 2 2 5.4148 5.5255 -8.6993 0.0000 10 2 2 20.0447 3.0331 19.3293 0.0000 -11 3 2 20.6511 4.2223 25.4497 0.0000 -10 3 2 0.0000 5.8212 -2.2448 0.0000 -9 3 2 36.5469 2.5007 34.5684 0.0000 -8 3 2 3.7423 6.0825 1.3469 0.0000 -7 3 2 56.1781 2.9870 56.1150 0.0000 -6 3 2 10.4755 1.8931 -11.4656 0.0000 -5 3 2 45.3933 2.6121 46.2347 0.0000 -4 3 2 12.9899 1.2973 13.8655 0.0000 -3 3 2 79.5429 1.4865 80.5613 0.0000 -2 3 2 9.2618 0.8459 8.3877 0.0000 -1 3 2 98.3712 1.2603 98.1439 0.0000 0 3 2 17.8258 0.7760 16.8721 0.0000 1 3 2 131.0747 1.6829 124.3981 0.0000 2 3 2 15.5446 0.8506 -14.0877 0.0000 3 3 2 86.7205 0.8907 84.0545 0.0000 4 3 2 7.8478 2.3433 -6.3584 0.0000 5 3 2 54.2053 1.2526 50.7289 0.0000 6 3 2 5.8146 4.4554 -4.6797 0.0000 7 3 2 35.0105 1.9743 31.7600 0.0000 8 3 2 0.0000 5.8951 3.8902 0.0000 9 3 2 26.4802 5.2204 24.7109 0.0000 10 3 2 0.0000 7.1494 1.1561 0.0000 -10 4 2 21.1389 5.7428 19.2718 0.0000 -9 4 2 0.0000 7.5462 1.8344 0.0000 -8 4 2 35.1220 1.6628 35.4073 0.0000 -7 4 2 18.0154 1.7254 -18.7189 0.0000 -6 4 2 45.3228 1.3225 45.4698 0.0000 -5 4 2 2.1529 3.5581 4.8155 0.0000 -4 4 2 74.4433 1.2631 73.4700 0.0000 -3 4 2 2.3879 3.0513 3.0304 0.0000 -2 4 2 67.3961 1.3824 68.8252 0.0000 -1 4 2 43.5049 1.1608 43.3786 0.0000 0 4 2 85.7186 0.8491 82.7466 0.0000 1 4 2 6.4992 1.9221 -6.2596 0.0000 2 4 2 60.7056 1.1411 57.0714 0.0000 3 4 2 2.1071 3.3194 2.9970 0.0000 4 4 2 63.4537 2.2916 61.5740 0.0000 5 4 2 17.5328 1.4075 -16.2331 0.0000 6 4 2 40.7021 1.6727 37.6003 0.0000 7 4 2 7.8053 5.8635 10.0534 0.0000 8 4 2 40.7002 10.3720 30.7870 0.0000 9 4 2 6.1559 8.5144 0.4249 0.0000 -9 5 2 13.6600 5.3907 16.7992 0.0000 -8 5 2 5.0356 6.3335 3.4848 0.0000 -7 5 2 38.6583 3.1926 34.8132 0.0000 -6 5 2 7.3072 4.2485 -4.9482 0.0000 -5 5 2 54.9519 2.0424 53.7198 0.0000 -4 5 2 8.0618 2.1925 7.1143 0.0000 -3 5 2 66.7626 1.1416 66.0631 0.0000 -2 5 2 0.0000 3.3066 -1.8527 0.0000 -1 5 2 50.0187 2.3875 51.6518 0.0000 0 5 2 8.0165 1.8824 6.5203 0.0000 1 5 2 43.5559 0.9094 41.7569 0.0000 2 5 2 4.7533 3.4395 -5.6051 0.0000 3 5 2 45.4017 0.9896 44.8267 0.0000 4 5 2 1.8609 4.0088 -0.1252 0.0000 5 5 2 45.9117 1.1631 44.9843 0.0000 6 5 2 0.0000 4.8089 -1.8040 0.0000 7 5 2 37.0723 3.0595 34.1662 0.0000 8 5 2 3.1074 8.3603 0.7354 0.0000 -8 6 2 13.2942 9.5897 19.5233 0.0000 -7 6 2 0.0000 6.5227 1.9615 0.0000 -6 6 2 31.8596 1.9418 33.1683 0.0000 -5 6 2 3.4096 5.2361 8.9631 0.0000 -4 6 2 44.1506 1.4733 44.3461 0.0000 -3 6 2 8.5007 3.3364 -10.7154 0.0000 -2 6 2 49.7936 0.9288 47.6998 0.0000 -1 6 2 4.0471 4.2743 0.4479 0.0000 0 6 2 42.7964 0.9923 41.3498 0.0000 1 6 2 5.2225 3.3760 -4.8048 0.0000 2 6 2 36.4966 1.7227 36.7362 0.0000 3 6 2 16.9381 1.7409 15.9708 0.0000 4 6 2 33.8051 1.0359 33.4795 0.0000 5 6 2 0.0000 4.8671 1.0673 0.0000 6 6 2 28.1252 1.5257 26.8404 0.0000 7 6 2 0.0000 5.9218 2.3314 0.0000 -7 7 2 14.5833 5.0983 18.4447 0.0000 -6 7 2 0.0000 6.3375 1.4472 0.0000 -5 7 2 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