# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' SIPFAB in I2/a' _shelx_refln_list_code 3 _shelx_F_calc_maximum 676.94 _exptl_crystal_F_000 4112.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 23.6854 _cell_length_b 14.1829 _cell_length_c 25.2645 _cell_angle_alpha 90.000 _cell_angle_beta 108.941 _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 4 0 0 373.0410 1.3728 -382.1406 0.0000 6 0 0 255.1755 1.7348 -263.8920 0.0000 8 0 0 270.0928 1.9964 279.0216 0.0000 10 0 0 39.1472 4.1971 41.2208 0.0000 12 0 0 0.0000 10.2860 4.4674 0.0000 14 0 0 51.6926 4.2162 -59.1849 0.0000 16 0 0 56.2247 4.5893 60.0204 0.0000 18 0 0 11.1673 12.7003 -14.7152 0.0000 20 0 0 122.8479 4.0216 118.0202 0.0000 22 0 0 21.2484 12.2234 -5.6030 0.0000 24 0 0 102.3321 5.2196 -100.2728 0.0000 26 0 0 23.3039 15.3610 -24.4647 0.0000 3 1 0 131.1049 0.9608 125.8623 0.0000 5 1 0 194.8329 1.1618 -199.2354 0.0000 7 1 0 122.5326 4.1310 -121.2551 0.0000 9 1 0 9.9057 7.7999 -15.9937 0.0000 11 1 0 179.8153 3.8889 183.5280 0.0000 13 1 0 82.3900 2.2992 77.8800 0.0000 15 1 0 64.5248 2.9661 -64.4915 0.0000 17 1 0 28.4677 5.6761 -23.9039 0.0000 19 1 0 83.1988 3.2559 -86.5919 0.0000 21 1 0 77.0562 3.4214 74.4744 0.0000 23 1 0 81.0493 5.0611 73.1983 0.0000 25 1 0 56.3681 5.3109 -55.0436 0.0000 2 2 0 387.7808 1.2668 -391.8035 0.0000 4 2 0 631.8275 1.4995 631.9446 0.0000 6 2 0 51.0094 2.8115 -43.6037 0.0000 8 2 0 12.9154 8.8309 -3.6357 0.0000 10 2 0 305.0169 2.2417 -305.7335 0.0000 12 2 0 18.2533 8.4446 9.9829 0.0000 14 2 0 62.0391 3.9499 70.3482 0.0000 16 2 0 92.5838 3.7140 93.8245 0.0000 18 2 0 42.6262 6.0269 47.1539 0.0000 20 2 0 59.8673 5.1212 -59.4665 0.0000 22 2 0 10.4932 13.4187 6.7778 0.0000 24 2 0 84.7587 5.7156 81.6547 0.0000 26 2 0 21.9429 13.4319 -14.4296 0.0000 1 3 0 25.9006 4.2073 13.8112 0.0000 3 3 0 6.9351 8.5243 -1.3623 0.0000 5 3 0 58.5495 2.6423 -53.9305 0.0000 7 3 0 58.5898 2.8622 -57.3129 0.0000 9 3 0 125.1162 2.4189 123.5137 0.0000 11 3 0 70.9802 3.1262 -73.9609 0.0000 13 3 0 18.3250 9.1511 -22.0652 0.0000 15 3 0 25.7651 8.1740 19.5869 0.0000 17 3 0 0.0000 13.1634 5.3652 0.0000 19 3 0 14.9922 13.1937 15.1537 0.0000 21 3 0 34.0822 8.4655 -27.2728 0.0000 23 3 0 35.4756 8.2444 -31.3744 0.0000 25 3 0 17.3606 14.2555 18.0968 0.0000 0 4 0 625.3569 1.6604 624.3792 0.0000 2 4 0 50.2718 2.9202 55.2625 0.0000 4 4 0 19.7048 6.2466 -18.2301 0.0000 6 4 0 127.1058 2.2166 -130.3453 0.0000 8 4 0 136.9455 2.3996 -134.7375 0.0000 10 4 0 33.8857 4.7822 32.9395 0.0000 12 4 0 38.4658 4.8733 -31.1049 0.0000 14 4 0 17.7576 11.3513 -20.6613 0.0000 16 4 0 123.2345 3.5004 121.9632 0.0000 18 4 0 39.7910 6.8678 -38.5617 0.0000 20 4 0 21.9750 10.7144 18.3898 0.0000 22 4 0 28.4812 9.3770 25.6396 0.0000 24 4 0 24.9083 11.4021 6.9503 0.0000 1 5 0 29.9770 6.5264 36.2278 0.0000 3 5 0 183.9137 2.0385 -189.5229 0.0000 5 5 0 16.8397 7.6782 -7.0156 0.0000 7 5 0 204.8749 2.3067 213.8652 0.0000 9 5 0 50.9489 3.6682 48.9219 0.0000 11 5 0 64.5532 3.5949 59.9460 0.0000 13 5 0 83.3381 3.7263 -81.4949 0.0000 15 5 0 61.5658 4.5122 -59.3815 0.0000 17 5 0 109.2218 3.8461 109.4469 0.0000 19 5 0 0.0000 12.9955 -14.2648 0.0000 21 5 0 20.3208 13.5316 -33.0613 0.0000 23 5 0 19.4894 14.1993 -15.7342 0.0000 25 5 0 0.0000 17.2465 11.8613 0.0000 0 6 0 46.5525 3.5295 59.1088 0.0000 2 6 0 198.6798 2.1769 183.3305 0.0000 4 6 0 127.5157 2.4619 -128.4375 0.0000 6 6 0 164.8270 2.4390 -160.0435 0.0000 8 6 0 127.3053 2.6922 123.4095 0.0000 10 6 0 13.3130 10.4209 -6.5202 0.0000 12 6 0 0.0000 13.0262 -6.5085 0.0000 14 6 0 90.8207 3.7302 -84.3595 0.0000 16 6 0 39.9711 6.0459 -31.5532 0.0000 18 6 0 115.9102 4.0480 116.0490 0.0000 20 6 0 106.3963 4.3250 102.7812 0.0000 22 6 0 0.0000 15.1779 2.1358 0.0000 24 6 0 19.1656 14.8857 -25.1412 0.0000 1 7 0 150.5672 1.7248 151.5358 0.0000 3 7 0 202.8752 2.3712 199.2353 0.0000 5 7 0 0.0000 10.2081 -4.9630 0.0000 7 7 0 173.5201 2.6390 -180.2910 0.0000 9 7 0 30.2861 5.8726 -37.1778 0.0000 11 7 0 34.5805 5.7148 32.4005 0.0000 13 7 0 120.8777 3.4145 120.6756 0.0000 15 7 0 15.4130 12.2033 0.6992 0.0000 17 7 0 156.3121 3.8217 -154.9130 0.0000 19 7 0 2.0540 13.3292 0.0655 0.0000 21 7 0 117.1050 4.6142 111.8710 0.0000 23 7 0 45.9911 7.8081 36.6143 0.0000 0 8 0 87.9564 3.1006 -88.8578 0.0000 2 8 0 40.9874 4.4220 44.5565 0.0000 4 8 0 163.1169 2.6999 168.8468 0.0000 6 8 0 104.8448 3.2527 107.3967 0.0000 8 8 0 126.3661 3.0964 -127.2603 0.0000 10 8 0 104.3900 3.4562 -97.9842 0.0000 12 8 0 38.3955 6.3234 -39.4034 0.0000 14 8 0 85.9593 4.1973 86.0838 0.0000 16 8 0 117.8914 3.9273 118.3359 0.0000 18 8 0 94.3335 4.5908 -85.9514 0.0000 20 8 0 75.9892 5.3127 -78.5346 0.0000 22 8 0 31.4488 11.9213 29.4594 0.0000 1 9 0 42.7263 3.4945 -44.2059 0.0000 3 9 0 176.7084 2.8182 -178.5561 0.0000 5 9 0 23.3624 8.7247 4.0302 0.0000 7 9 0 176.2528 3.0081 176.5576 0.0000 9 9 0 44.4905 5.4825 48.0101 0.0000 11 9 0 40.9792 6.0211 -41.3840 0.0000 13 9 0 71.3879 4.6902 -71.6169 0.0000 15 9 0 0.0000 12.4623 17.0193 0.0000 17 9 0 111.7200 4.3262 108.7194 0.0000 19 9 0 0.0000 14.0581 19.3507 0.0000 21 9 0 34.2344 8.7412 -36.6351 0.0000 0 10 0 41.8255 5.5888 48.4105 0.0000 2 10 0 114.8714 3.3424 107.6995 0.0000 4 10 0 45.6850 5.0796 -43.9261 0.0000 6 10 0 94.4336 3.6711 -94.8053 0.0000 8 10 0 33.6441 7.0486 -32.3735 0.0000 10 10 0 27.6990 7.9091 9.3042 0.0000 12 10 0 9.9497 12.5580 14.0188 0.0000 14 10 0 72.5217 4.7492 -77.6684 0.0000 16 10 0 43.6238 6.5751 -43.8151 0.0000 18 10 0 59.5477 5.9357 53.7147 0.0000 20 10 0 21.9650 13.3670 28.8725 0.0000 1 11 0 39.3983 8.6274 -45.0965 0.0000 3 11 0 44.9005 5.5707 43.3710 0.0000 5 11 0 47.6111 5.3603 53.7648 0.0000 7 11 0 0.0000 18.1048 2.1101 0.0000 9 11 0 54.1634 5.2956 -54.6350 0.0000 11 11 0 17.2508 13.3292 13.9458 0.0000 13 11 0 71.4246 5.0593 72.5871 0.0000 15 11 0 14.7538 14.4225 -1.7791 0.0000 17 11 0 32.0845 9.3974 -35.1237 0.0000 19 11 0 11.1145 15.7459 -5.4810 0.0000 0 12 0 79.5303 4.3520 83.3330 0.0000 2 12 0 0.0000 12.6056 4.5710 0.0000 4 12 0 76.1436 4.3972 -70.0613 0.0000 6 12 0 33.5775 7.4661 29.1320 0.0000 8 12 0 18.1593 13.4336 24.2417 0.0000 10 12 0 44.2301 6.2552 -40.6714 0.0000 12 12 0 31.1777 9.0006 -18.1472 0.0000 14 12 0 0.0000 13.3889 -13.4550 0.0000 16 12 0 34.2490 8.1111 21.6586 0.0000 18 12 0 28.5000 12.0255 22.8570 0.0000 1 13 0 0.0000 12.1541 -3.5206 0.0000 3 13 0 44.9220 6.9130 41.5006 0.0000 5 13 0 0.0000 13.1785 -4.8825 0.0000 7 13 0 14.8594 13.0721 1.5429 0.0000 9 13 0 10.9126 12.9493 -0.7816 0.0000 11 13 0 50.2950 6.7358 53.3559 0.0000 13 13 0 52.7897 7.0806 50.0136 0.0000 15 13 0 16.4231 14.4225 -16.4509 0.0000 0 14 0 43.6453 7.6714 -43.0107 0.0000 2 14 0 16.8569 12.9801 20.6091 0.0000 4 14 0 32.3037 9.5608 33.8212 0.0000 6 14 0 29.1972 8.6442 21.6187 0.0000 8 14 0 46.5744 6.6313 -46.0486 0.0000 10 14 0 83.9126 5.0398 -86.6588 0.0000 12 14 0 0.0000 13.7566 -1.1794 0.0000 14 14 0 56.0117 6.3709 47.1557 0.0000 1 15 0 66.2988 3.8089 -71.1977 0.0000 3 15 0 68.8938 6.1139 -68.9142 0.0000 5 15 0 0.0000 13.1178 -9.5294 0.0000 7 15 0 73.9419 7.0252 60.0312 0.0000 9 15 0 28.6739 11.7557 34.5948 0.0000 11 15 0 43.9310 7.2488 -28.5601 0.0000 0 16 0 62.3426 6.0409 59.7774 0.0000 2 16 0 23.1862 13.8318 30.0753 0.0000 4 16 0 53.2078 6.2715 -53.0189 0.0000 6 16 0 57.8847 6.2135 -62.1412 0.0000 8 16 0 21.6235 13.5519 16.2919 0.0000 -26 1 1 16.9009 12.7595 12.1889 0.0000 -24 1 1 24.3208 17.7485 28.1069 0.0000 -22 1 1 24.8942 7.6011 -15.8679 0.0000 -20 1 1 85.7316 3.2387 -85.1284 0.0000 -18 1 1 14.7944 10.2538 -22.9791 0.0000 -16 1 1 87.4776 2.6083 86.7622 0.0000 -14 1 1 50.5863 3.0425 48.7937 0.0000 -12 1 1 16.6572 6.7342 -23.8257 0.0000 -10 1 1 130.8696 1.7175 -130.5996 0.0000 -8 1 1 90.4361 2.3537 96.5078 0.0000 -6 1 1 282.5744 2.7415 288.1051 0.0000 -4 1 1 66.9779 2.8451 -66.4220 0.0000 -2 1 1 288.5727 1.1048 -293.5539 0.0000 2 1 1 25.0772 2.7469 -20.8755 0.0000 4 1 1 8.2792 6.5399 3.4119 0.0000 6 1 1 90.1240 1.5350 -88.8774 0.0000 8 1 1 72.6770 2.4861 70.4448 0.0000 10 1 1 98.6459 1.9163 94.7609 0.0000 12 1 1 150.9516 2.4724 152.2036 0.0000 14 1 1 22.1160 6.6693 -7.1413 0.0000 16 1 1 12.4127 10.9548 -24.3641 0.0000 18 1 1 87.4462 3.0028 -82.4363 0.0000 20 1 1 26.6358 6.6377 -19.9521 0.0000 22 1 1 28.8038 7.6642 34.9957 0.0000 24 1 1 24.5329 10.1151 4.2930 0.0000 26 1 1 0.0000 14.9720 6.0425 0.0000 -25 2 1 0.0000 14.2834 9.0464 0.0000 -23 2 1 38.2218 8.8486 38.3419 0.0000 -21 2 1 41.6960 6.4322 38.6707 0.0000 -19 2 1 82.2356 4.3805 -87.7603 0.0000 -17 2 1 82.1233 4.0014 -78.2472 0.0000 -15 2 1 80.0660 3.8433 78.7045 0.0000 -13 2 1 261.3208 2.6036 269.0894 0.0000 -11 2 1 22.2756 6.5142 3.7132 0.0000 -9 2 1 289.9754 2.1107 -297.9278 0.0000 -7 2 1 164.3520 1.9994 -165.5115 0.0000 -5 2 1 295.1418 1.6452 300.6020 0.0000 -3 2 1 86.8457 1.6839 88.9061 0.0000 -1 2 1 33.3302 1.7010 -40.0837 0.0000 1 2 1 162.3655 1.3249 -166.6628 0.0000 3 2 1 4.1266 7.7129 -6.5468 0.0000 5 2 1 147.4220 1.8499 149.5169 0.0000 7 2 1 15.7091 7.7277 16.1670 0.0000 9 2 1 187.0516 2.2367 -182.4717 0.0000 11 2 1 198.3846 2.4932 -205.7674 0.0000 13 2 1 22.4098 8.3901 16.5343 0.0000 15 2 1 89.9828 3.6394 96.3407 0.0000 17 2 1 45.1047 5.5831 45.5944 0.0000 19 2 1 10.9598 13.3591 -27.7813 0.0000 21 2 1 21.9453 11.9382 -21.6732 0.0000 23 2 1 1.7871 14.3671 23.2557 0.0000 25 2 1 31.5098 13.1526 39.2649 0.0000 -26 3 1 59.7765 7.4148 -54.3224 0.0000 -24 3 1 21.1130 15.1779 -18.9510 0.0000 -22 3 1 19.7260 13.2526 -9.6484 0.0000 -20 3 1 34.7377 7.5093 31.5344 0.0000 -18 3 1 57.5507 5.5432 -63.3633 0.0000 -16 3 1 188.3043 3.1394 -183.3295 0.0000 -14 3 1 69.9126 3.8362 -68.2540 0.0000 -12 3 1 155.4497 2.6806 159.5304 0.0000 -10 3 1 219.1710 2.3366 219.1726 0.0000 -8 3 1 59.9456 2.9481 -63.4487 0.0000 -6 3 1 189.9998 1.9673 -195.6481 0.0000 -4 3 1 84.3530 2.1018 80.5500 0.0000 -2 3 1 148.6160 2.2605 150.7408 0.0000 0 3 1 90.8837 1.2563 90.7973 0.0000 2 3 1 264.6451 1.5617 -268.8134 0.0000 4 3 1 317.2101 1.7319 -328.8599 0.0000 6 3 1 36.9540 3.7739 37.9039 0.0000 8 3 1 381.1600 2.1302 393.9360 0.0000 10 3 1 112.3902 2.6676 114.1760 0.0000 12 3 1 59.6445 3.7961 -59.8742 0.0000 14 3 1 156.9305 3.0726 -153.7218 0.0000 16 3 1 4.6839 12.1869 -7.3109 0.0000 18 3 1 71.3732 4.8573 66.4515 0.0000 20 3 1 6.6185 12.9647 -5.2977 0.0000 22 3 1 32.9796 8.7314 -30.7295 0.0000 24 3 1 33.0454 9.9955 -39.6529 0.0000 -25 4 1 33.8068 12.0418 -35.2090 0.0000 -23 4 1 33.6173 9.0193 -33.7081 0.0000 -21 4 1 25.4912 11.2078 7.6635 0.0000 -19 4 1 73.2092 4.9437 70.6311 0.0000 -17 4 1 133.6774 3.6029 136.7322 0.0000 -15 4 1 151.9012 3.1929 -148.1636 0.0000 -13 4 1 170.8986 2.8578 -172.8262 0.0000 -11 4 1 0.0000 9.9706 2.4656 0.0000 -9 4 1 265.2969 2.2879 271.5989 0.0000 -7 4 1 185.5660 2.1725 188.7115 0.0000 -5 4 1 170.5809 2.0290 -174.3786 0.0000 -3 4 1 137.4819 1.9590 -136.8261 0.0000 -1 4 1 39.2831 2.3833 40.0896 0.0000 1 4 1 62.6615 2.5230 69.4063 0.0000 3 4 1 170.4858 1.9143 169.0579 0.0000 5 4 1 201.7567 2.0317 -206.4763 0.0000 7 4 1 223.4715 2.1678 -224.5253 0.0000 9 4 1 206.2951 2.4195 209.8629 0.0000 11 4 1 114.0777 2.8905 119.9536 0.0000 13 4 1 26.2499 8.0231 -33.9784 0.0000 15 4 1 154.3891 3.2878 -153.6679 0.0000 17 4 1 61.6529 4.8721 -64.9635 0.0000 19 4 1 45.5463 5.9132 46.0179 0.0000 21 4 1 57.1546 5.8878 47.2601 0.0000 23 4 1 0.0000 14.4225 7.3336 0.0000 25 4 1 66.0258 6.1742 -59.5536 0.0000 -24 5 1 0.0000 14.9259 -6.1772 0.0000 -22 5 1 68.1117 8.7208 -67.6715 0.0000 -20 5 1 70.6629 5.2097 -71.4169 0.0000 -18 5 1 9.9959 12.5421 1.6103 0.0000 -16 5 1 117.6476 3.5659 116.5431 0.0000 -14 5 1 57.0364 4.3161 56.7145 0.0000 -12 5 1 61.4514 3.8407 -59.0714 0.0000 -10 5 1 13.5430 10.2471 -17.8272 0.0000 -8 5 1 143.2915 2.5100 149.1722 0.0000 -6 5 1 355.5974 2.1340 352.9333 0.0000 -4 5 1 0.0000 8.8235 -13.0214 0.0000 -2 5 1 327.1217 1.3656 -331.4713 0.0000 0 5 1 197.6827 1.4057 -193.5814 0.0000 2 5 1 82.0919 2.5105 82.3515 0.0000 4 5 1 248.8331 2.0853 258.5063 0.0000 6 5 1 13.2525 10.2276 -4.7625 0.0000 8 5 1 229.2325 2.3794 -232.1329 0.0000 10 5 1 93.3932 3.0470 -93.7998 0.0000 12 5 1 87.3640 3.4512 84.8344 0.0000 14 5 1 104.1472 3.5293 104.8636 0.0000 16 5 1 43.7108 6.2907 -37.8434 0.0000 18 5 1 72.8785 4.7260 -72.8657 0.0000 20 5 1 48.5264 6.3297 -44.9611 0.0000 22 5 1 23.7734 12.7539 27.0062 0.0000 24 5 1 48.9404 7.7067 47.0364 0.0000 -25 6 1 24.0610 15.2297 29.1453 0.0000 -23 6 1 0.0000 13.3441 10.8579 0.0000 -21 6 1 16.1772 13.9297 7.6420 0.0000 -19 6 1 96.0886 4.4658 -93.5650 0.0000 -17 6 1 17.3456 12.6214 14.8512 0.0000 -15 6 1 74.2418 4.2437 74.8656 0.0000 -13 6 1 154.8877 3.1241 151.7144 0.0000 -11 6 1 0.0000 11.1430 15.2570 0.0000 -9 6 1 138.5931 2.7133 -143.5574 0.0000 -7 6 1 100.0022 2.7553 -100.7347 0.0000 -5 6 1 173.4555 2.3632 174.9034 0.0000 -3 6 1 226.9585 2.1818 218.4122 0.0000 -1 6 1 25.3769 3.7166 -28.6407 0.0000 1 6 1 211.0023 2.1621 -213.8677 0.0000 3 6 1 42.3238 3.7354 36.6732 0.0000 5 6 1 114.8080 2.5721 110.5011 0.0000 7 6 1 23.4542 6.1387 -14.5909 0.0000 9 6 1 99.6349 3.0488 -102.4989 0.0000 11 6 1 89.7370 3.4480 -86.0182 0.0000 13 6 1 64.9759 4.3536 -68.4324 0.0000 15 6 1 48.1363 5.3253 39.7941 0.0000 17 6 1 73.6665 4.8134 75.4291 0.0000 19 6 1 14.3198 13.9010 -21.0675 0.0000 21 6 1 41.3730 8.1201 -40.3842 0.0000 23 6 1 0.0000 14.1993 -11.1708 0.0000 -24 7 1 22.5151 16.2082 7.5261 0.0000 -22 7 1 17.7979 14.4640 -1.0870 0.0000 -20 7 1 14.6388 13.7566 6.3253 0.0000 -18 7 1 76.0209 4.9317 -80.6641 0.0000 -16 7 1 16.9907 12.4623 -12.3834 0.0000 -14 7 1 59.3329 4.7486 58.2791 0.0000 -12 7 1 74.3115 3.9434 73.6029 0.0000 -10 7 1 74.0013 3.6242 75.2831 0.0000 -8 7 1 29.8096 5.7391 29.6905 0.0000 -6 7 1 124.6920 2.7395 -125.1200 0.0000 -4 7 1 44.4537 4.2169 46.8339 0.0000 -2 7 1 48.7240 2.5684 48.8357 0.0000 0 7 1 25.4197 5.3753 -21.6032 0.0000 2 7 1 169.7392 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