# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_dd3r _shelx_title ' dd3r in R-3 obverse/reverse + merohedric twinning' _shelx_refln_list_code 3 _shelx_F_calc_maximum 740.38 _exptl_crystal_F_000 3600.00 _reflns_d_resolution_high 0.7501 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 13.7761 _cell_length_b 13.7761 _cell_length_c 41.5456 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc -1 2 0 340.9073 2.0416 -439.6913 0.0000 0 3 0 315.5937 1.8222 281.7799 0.0000 -2 4 0 337.2625 2.0751 312.2599 0.0000 -4 5 0 72.9557 0.6760 -76.3170 0.0000 -1 5 0 87.9328 0.5608 92.0113 0.0000 -3 6 0 350.4068 2.0634 358.1917 0.0000 0 6 0 139.7191 0.9238 136.7621 0.0000 -5 7 0 44.9541 2.0033 42.7227 0.0000 -2 7 0 153.5940 0.5612 -146.7569 0.0000 -7 8 0 92.3672 2.4699 93.6282 0.0000 -4 8 0 114.0687 0.8233 100.2481 0.0000 -1 8 0 254.7896 0.9812 255.7404 0.0000 -6 9 0 170.1681 0.6149 -170.8860 0.0000 -3 9 0 8.7291 8.8278 8.7324 0.0000 0 9 0 274.1521 1.7316 279.6419 0.0000 -8 10 0 211.1169 0.8653 214.3278 0.0000 -5 10 0 592.1411 3.5508 598.2253 0.0000 -2 10 0 31.0961 5.0474 31.4175 0.0000 -10 11 0 148.7384 1.4618 -146.1236 0.0000 -7 11 0 194.3042 1.2867 -196.8255 0.0000 -4 11 0 166.0819 1.4227 168.0431 0.0000 -1 11 0 152.9015 1.4220 152.4772 0.0000 -9 12 0 67.0173 0.9534 63.3082 0.0000 -6 12 0 157.3521 1.2918 160.5773 0.0000 -3 12 0 45.0614 1.4275 -42.8687 0.0000 0 12 0 41.2668 1.4445 -42.3375 0.0000 -11 13 0 166.6681 2.5112 165.8800 0.0000 -8 13 0 112.1720 0.9366 111.8586 0.0000 -5 13 0 57.7756 1.6849 58.2885 0.0000 -2 13 0 247.4048 1.7073 245.2895 0.0000 -13 14 0 39.2425 1.6501 35.8766 0.0000 -10 14 0 217.0605 1.1656 216.9119 0.0000 -7 14 0 58.1976 1.2232 -56.6197 0.0000 -4 14 0 25.1286 10.0857 25.3926 0.0000 -1 14 0 16.4357 3.3919 -16.8323 0.0000 -12 15 0 69.9451 1.6186 -67.2364 0.0000 -9 15 0 104.4583 1.4943 -104.1023 0.0000 -6 15 0 110.5973 1.5549 110.1716 0.0000 -3 15 0 71.2946 1.4556 68.6916 0.0000 0 15 0 84.8508 1.9357 86.9426 0.0000 -14 16 0 130.3213 1.5170 131.2855 0.0000 -11 16 0 21.1433 2.7990 -21.7690 0.0000 -8 16 0 228.9988 2.3876 227.7007 0.0000 -5 16 0 32.1011 1.8970 -38.6007 0.0000 -2 16 0 58.1857 3.9430 -57.7132 0.0000 -13 17 0 125.7164 4.0422 126.5481 0.0000 -10 17 0 97.7890 1.7015 95.0721 0.0000 -7 17 0 98.1014 1.9015 -96.4596 0.0000 -4 17 0 124.9421 2.3820 125.8412 0.0000 -9 18 0 16.4074 8.0501 17.4727 0.0000 -3 2 1 361.6357 1.7515 -322.6108 0.0000 0 2 1 193.6814 0.8369 244.5341 0.0000 -5 3 1 88.2548 1.0836 -89.3341 0.0000 -2 3 1 413.1185 1.7107 -368.0616 0.0000 1 3 1 352.0213 1.8029 357.9243 0.0000 -7 4 1 145.0598 2.0812 142.1570 0.0000 -4 4 1 359.7002 1.5367 373.1505 0.0000 -1 4 1 420.1268 1.4515 423.9220 0.0000 2 4 1 249.0470 0.5958 248.0688 0.0000 -9 5 1 59.5348 0.4178 -60.5679 0.0000 -6 5 1 40.2510 3.4519 36.5075 0.0000 -3 5 1 179.7466 0.5320 -183.2927 0.0000 0 5 1 207.4430 0.9365 -215.2713 0.0000 3 5 1 308.7831 0.7402 304.3883 0.0000 -11 6 1 3.6044 6.7442 3.7106 0.0000 -8 6 1 135.1342 1.5581 -136.3649 0.0000 -5 6 1 240.7990 0.5841 -218.2399 0.0000 -2 6 1 71.2537 2.1004 -70.7781 0.0000 1 6 1 41.8592 5.0404 -41.8028 0.0000 4 6 1 152.8463 0.5247 147.6161 0.0000 -13 7 1 72.5487 0.9812 73.7853 0.0000 -10 7 1 62.7522 0.7449 60.9279 0.0000 -7 7 1 12.5737 0.9891 -12.6826 0.0000 -4 7 1 341.2039 0.8873 331.9324 0.0000 -1 7 1 301.2804 0.7316 301.2460 0.0000 2 7 1 122.8519 1.3648 -125.6672 0.0000 5 7 1 69.6091 1.1582 66.7862 0.0000 -15 8 1 90.0784 1.2283 -91.2494 0.0000 -12 8 1 1.2990 5.1657 1.4108 0.0000 -9 8 1 242.8713 1.0488 241.4715 0.0000 -6 8 1 278.4579 0.7885 -281.4146 0.0000 -3 8 1 59.0877 4.0715 -57.6528 0.0000 0 8 1 64.7891 0.5692 -62.4735 0.0000 3 8 1 311.1951 1.1810 -315.8513 0.0000 6 8 1 92.9095 1.2878 91.8735 0.0000 -17 9 1 79.3307 2.7082 78.0339 0.0000 -14 9 1 0.1909 5.7491 -0.2036 0.0000 -11 9 1 223.5080 0.8308 229.9554 0.0000 -8 9 1 226.8819 1.1208 226.3234 0.0000 -5 9 1 6.8738 3.6184 6.9551 0.0000 -2 9 1 231.8963 0.7305 234.8597 0.0000 1 9 1 405.2083 1.1186 404.3454 0.0000 4 9 1 151.3425 1.3913 148.5204 0.0000 7 9 1 103.8662 1.1767 103.6144 0.0000 -16 10 1 12.3571 4.0256 -11.6315 0.0000 -13 10 1 35.8476 1.2800 -36.2876 0.0000 -10 10 1 24.5347 1.2060 -23.1348 0.0000 -7 10 1 79.6743 0.5759 77.9242 0.0000 -4 10 1 40.9073 1.9394 39.5591 0.0000 -1 10 1 94.9093 4.1117 94.3725 0.0000 2 10 1 187.5075 0.7067 -186.2207 0.0000 5 10 1 107.4344 1.0378 -104.8903 0.0000 8 10 1 182.9871 1.6803 182.4089 0.0000 -15 11 1 140.1664 0.8872 141.0575 0.0000 -12 11 1 91.6127 0.9175 -93.7989 0.0000 -9 11 1 80.8035 2.4625 81.2153 0.0000 -6 11 1 126.5351 0.5931 128.3477 0.0000 -3 11 1 202.5869 1.7125 -207.1949 0.0000 0 11 1 105.0122 0.8657 -103.4697 0.0000 3 11 1 74.4734 0.9098 75.8823 0.0000 6 11 1 130.8287 1.0260 -124.7026 0.0000 -17 12 1 15.4997 5.9761 -17.0574 0.0000 -14 12 1 69.6500 1.8102 69.1118 0.0000 -11 12 1 60.3953 1.2994 -60.6394 0.0000 -8 12 1 53.7505 0.7180 56.3852 0.0000 -5 12 1 109.5776 0.7005 105.4448 0.0000 -2 12 1 5.0603 10.5204 5.0365 0.0000 1 12 1 118.9171 0.8186 119.2459 0.0000 4 12 1 173.6680 1.0322 172.8431 0.0000 -16 13 1 98.5161 1.2058 -98.2051 0.0000 -13 13 1 109.1631 1.4339 110.4798 0.0000 -10 13 1 26.5270 1.7136 25.6919 0.0000 -7 13 1 72.4364 0.9768 -73.7232 0.0000 -4 13 1 188.8011 1.2061 184.9673 0.0000 -1 13 1 53.7031 1.9644 55.1870 0.0000 2 13 1 22.3042 10.1516 -22.6253 0.0000 -15 14 1 37.4660 1.9458 -35.5913 0.0000 -12 14 1 128.6848 0.9697 127.2679 0.0000 -9 14 1 49.9435 1.0046 52.5770 0.0000 -6 14 1 114.5453 0.9547 113.8077 0.0000 -3 14 1 9.8434 6.9654 10.1616 0.0000 0 14 1 97.0373 1.3965 -93.3738 0.0000 -14 15 1 32.3568 2.3856 -34.8871 0.0000 -11 15 1 25.4713 4.8151 25.6361 0.0000 -8 15 1 79.6361 1.3193 -82.0255 0.0000 -5 15 1 72.0770 1.4874 -73.1518 0.0000 -2 15 1 192.0480 0.9490 193.0524 0.0000 -13 16 1 76.1584 1.5091 -77.2062 0.0000 -10 16 1 17.4151 2.6594 16.7395 0.0000 -7 16 1 66.5118 2.0116 -66.5109 0.0000 -4 16 1 3.0325 10.7767 2.9777 0.0000 -1 16 1 34.4606 3.1111 29.6635 0.0000 -12 17 1 49.3309 2.0255 43.8256 0.0000 -9 17 1 163.6500 1.2997 163.8680 0.0000 -6 17 1 8.1669 10.2577 8.0158 0.0000 -3 17 1 79.3094 2.6116 -75.0684 0.0000 -11 18 1 97.8563 2.6381 -104.9379 0.0000 -2 2 2 529.0089 2.2171 -536.6740 0.0000 1 2 2 219.9388 0.5147 -228.3286 0.0000 -4 3 2 69.1360 4.2861 -71.0846 0.0000 -1 3 2 48.8306 2.2394 -50.5777 0.0000 2 3 2 90.5241 0.3363 -97.6619 0.0000 -6 4 2 26.6304 2.0612 -27.2879 0.0000 -3 4 2 367.0560 0.8447 -371.3256 0.0000 0 4 2 226.9283 1.0356 220.2583 0.0000 3 4 2 185.3708 0.5668 175.2972 0.0000 -8 5 2 159.4684 0.7099 -154.6451 0.0000 -5 5 2 327.7802 1.4692 320.3045 0.0000 -2 5 2 32.6091 0.9732 -34.8839 0.0000 1 5 2 135.5042 1.1140 134.2349 0.0000 4 5 2 37.4372 1.1455 36.6108 0.0000 -10 6 2 148.3154 0.5002 -150.6485 0.0000 -7 6 2 282.0741 0.7130 -276.2020 0.0000 -4 6 2 143.3073 0.4040 -145.1166 0.0000 -1 6 2 213.8437 0.6838 -213.7038 0.0000 2 6 2 154.2252 0.4477 -147.5632 0.0000 5 6 2 48.8340 0.6059 -45.7914 0.0000 -12 7 2 81.5763 1.7716 -80.2448 0.0000 -9 7 2 122.6750 1.2829 -123.8564 0.0000 -6 7 2 78.7236 2.5221 -76.4440 0.0000 -3 7 2 84.2172 1.2221 -79.3979 0.0000 0 7 2 21.7618 0.7291 -26.9946 0.0000 3 7 2 169.8408 0.5353 -170.1120 0.0000 6 7 2 119.3901 0.8189 -117.7964 0.0000 -14 8 2 42.2537 2.4053 42.1964 0.0000 -11 8 2 58.5652 0.6370 57.1541 0.0000 -8 8 2 60.6884 0.5936 60.3858 0.0000 -5 8 2 140.7045 0.8046 -136.2484 0.0000 -2 8 2 9.8661 6.7372 -9.3950 0.0000 1 8 2 4.0290 4.4396 4.1136 0.0000 4 8 2 73.6490 2.1311 -72.9615 0.0000 7 8 2 42.7752 1.9950 -44.1205 0.0000 -16 9 2 107.9349 0.9972 -109.7435 0.0000 -13 9 2 138.1797 1.5176 -137.1444 0.0000 -10 9 2 38.3437 2.2592 -39.0928 0.0000 -7 9 2 228.8331 0.7159 -233.3730 0.0000 -4 9 2 102.8486 0.4295 -99.7802 0.0000 -1 9 2 57.8528 0.4670 -59.6335 0.0000 2 9 2 196.7961 1.2813 -197.9477 0.0000 5 9 2 146.3459 1.2043 143.6437 0.0000 8 9 2 81.6951 1.3228 82.5126 0.0000 -15 10 2 14.1069 5.6238 15.0537 0.0000 -12 10 2 21.0709 2.2794 21.2099 0.0000 -9 10 2 153.0514 0.5968 156.1603 0.0000 -6 10 2 26.0837 2.9593 26.5943 0.0000 -3 10 2 33.6002 2.8844 -33.6844 0.0000 0 10 2 174.0549 1.1038 175.6032 0.0000 3 10 2 67.4125 0.7888 -67.1998 0.0000 6 10 2 83.6224 1.4923 -82.7198 0.0000 -17 11 2 45.9009 2.0834 46.7704 0.0000 -14 11 2 45.1099 2.3766 -44.0126 0.0000 -11 11 2 146.7102 1.1254 -145.5519 0.0000 -8 11 2 9.1365 4.1304 -9.2078 0.0000 -5 11 2 15.1461 2.1801 -15.0317 0.0000 -2 11 2 225.4460 0.9625 -224.9031 0.0000 1 11 2 8.8503 4.3609 9.1113 0.0000 4 11 2 128.9019 1.3607 -130.1992 0.0000 7 11 2 0.0000 8.6893 6.6904 0.0000 -16 12 2 44.3973 1.4778 48.2591 0.0000 -13 12 2 73.4584 0.9224 -74.4876 0.0000 -10 12 2 60.3248 0.7962 -59.0734 0.0000 -7 12 2 183.9920 0.7342 -181.7689 0.0000 -4 12 2 200.1915 0.7883 -197.1929 0.0000 -1 12 2 37.8424 1.1672 -40.0458 0.0000 2 12 2 53.8760 1.1860 -55.8873 0.0000 5 12 2 34.3020 2.5253 -31.3134 0.0000 -15 13 2 30.8970 2.0819 -34.4988 0.0000 -12 13 2 20.7703 3.3034 21.4699 0.0000 -9 13 2 197.2224 1.2350 194.6277 0.0000 -6 13 2 69.8560 1.3014 69.1167 0.0000 -3 13 2 9.6350 6.0086 10.0821 0.0000 0 13 2 37.2452 1.5313 38.4142 0.0000 3 13 2 123.2816 1.6001 120.9737 0.0000 -14 14 2 0.0000 5.2818 -1.8236 0.0000 -11 14 2 117.9587 0.8798 -117.3530 0.0000 -8 14 2 120.9808 0.8365 -119.5556 0.0000 -5 14 2 136.3373 1.3116 131.0822 0.0000 -2 14 2 7.9558 6.6537 -8.3299 0.0000 1 14 2 118.4490 1.2816 -121.2210 0.0000 -16 15 2 101.3907 1.9413 -98.3509 0.0000 -13 15 2 35.4480 1.9114 -35.1623 0.0000 -10 15 2 80.1813 0.9306 -81.7823 0.0000 -7 15 2 77.4717 1.0683 -81.7146 0.0000 -4 15 2 142.8316 1.2550 -142.8333 0.0000 -1 15 2 60.6141 2.2073 -62.6312 0.0000 -12 16 2 2.7291 6.9217 -2.8925 0.0000 -9 16 2 10.8242 8.4415 -10.7036 0.0000 -6 16 2 106.6574 1.3952 -106.5689 0.0000 -3 16 2 114.8682 1.3813 112.6656 0.0000 -11 17 2 52.5415 1.6487 51.2069 0.0000 -8 17 2 64.3718 1.9319 -62.1644 0.0000 -5 17 2 2.2766 7.3054 3.3363 0.0000 -10 18 2 75.3368 2.5672 74.4925 0.0000 1 1 3 253.8459 1.8329 -289.7264 0.0000 -1 2 3 295.9003 1.6319 -335.7015 0.0000 2 2 3 604.7936 2.5682 -594.3494 0.0000 -3 3 3 285.7383 1.6584 283.8286 0.0000 0 3 3 287.3669 1.6624 284.2730 0.0000 3 3 3 7.2359 8.0555 7.5279 0.0000 -5 4 3 4.8725 6.4218 -4.8436 0.0000 -2 4 3 419.2261 4.0630 -409.0215 0.0000 1 4 3 49.4515 1.0580 49.2004 0.0000 4 4 3 113.4739 0.6802 112.6856 0.0000 -7 5 3 53.1064 0.8398 -50.5360 0.0000 -4 5 3 129.5249 0.4701 -128.4347 0.0000 -1 5 3 103.3234 0.4897 -103.4508 0.0000 2 5 3 75.9500 0.5703 -73.1046 0.0000 5 5 3 260.8969 1.1013 -259.9514 0.0000 -9 6 3 174.6505 0.7587 -175.0249 0.0000 -6 6 3 10.0351 11.6293 9.6232 0.0000 -3 6 3 166.1974 0.5548 -171.4317 0.0000 0 6 3 326.3914 1.4124 -312.8853 0.0000 3 6 3 45.2242 2.1335 -44.6831 0.0000 6 6 3 176.9364 1.1003 -175.0813 0.0000 -11 7 3 209.0866 1.4336 -212.3280 0.0000 -8 7 3 80.0055 5.4565 -79.9061 0.0000 -5 7 3 94.8605 0.4973 88.4581 0.0000 -2 7 3 51.4314 0.7754 -49.4127 0.0000 1 7 3 135.0863 1.7269 -136.0505 0.0000 4 7 3 107.9437 2.5346 109.0058 0.0000 7 7 3 104.8660 1.0387 -104.2849 0.0000 -13 8 3 162.4830 1.2061 159.9646 0.0000 -10 8 3 84.2139 0.6824 -83.2920 0.0000 -7 8 3 415.4291 0.9961 -416.8955 0.0000 -4 8 3 82.4436 0.9051 -81.5123 0.0000 -1 8 3 68.5651 2.8708 -69.5867 0.0000 2 8 3 37.5503 1.3933 -37.1476 0.0000 5 8 3 11.2390 9.5219 -11.3714 0.0000 8 8 3 43.0264 2.9203 -43.7591 0.0000 -15 9 3 101.5444 2.1073 -102.3215 0.0000 -12 9 3 76.1966 1.8066 74.7226 0.0000 -9 9 3 74.9187 0.8929 70.3941 0.0000 -6 9 3 126.4321 1.0616 127.1522 0.0000 -3 9 3 128.4449 0.8080 -127.5948 0.0000 0 9 3 89.1075 0.7748 -86.1765 0.0000 3 9 3 175.0467 1.2960 -172.7218 0.0000 6 9 3 63.7387 3.2967 63.1322 0.0000 -17 10 3 81.6807 2.6986 -81.4971 0.0000 -14 10 3 140.2612 1.1465 -137.4156 0.0000 -11 10 3 138.8313 0.7568 -136.5952 0.0000 -8 10 3 42.2620 1.2176 -41.0741 0.0000 -5 10 3 130.8155 2.2619 -129.9530 0.0000 -2 10 3 81.6920 0.5879 79.7573 0.0000 1 10 3 76.1350 0.9406 -74.8192 0.0000 4 10 3 67.3168 1.8856 -67.3450 0.0000 7 10 3 157.4909 1.2498 -153.1490 0.0000 -16 11 3 126.0186 1.1468 127.3584 0.0000 -13 11 3 163.0085 1.4916 -163.1073 0.0000 -10 11 3 61.6025 1.6916 -60.9289 0.0000 -7 11 3 183.9696 1.5897 -184.3890 0.0000 -4 11 3 256.4167 1.0904 -259.0311 0.0000 -1 11 3 28.1357 2.4387 28.1364 0.0000 2 11 3 10.0693 13.0660 -10.0078 0.0000 5 11 3 54.3056 2.1953 -54.5173 0.0000 -15 12 3 11.2120 7.0758 11.1132 0.0000 -12 12 3 112.8143 1.1442 -111.0881 0.0000 -9 12 3 10.1873 10.2281 10.0789 0.0000 -6 12 3 94.1896 1.9077 -93.4522 0.0000 -3 12 3 210.8692 1.2304 -210.1750 0.0000 0 12 3 63.7389 1.6551 63.3632 0.0000 3 12 3 110.9517 1.2948 -113.7722 0.0000 -17 13 3 188.7855 2.1489 -190.8692 0.0000 -14 13 3 76.7361 1.5089 74.8705 0.0000 -11 13 3 124.3495 1.9554 -122.2442 0.0000 -8 13 3 148.8138 1.3112 145.8138 0.0000 -5 13 3 113.2764 1.1395 112.3706 0.0000 -2 13 3 230.6729 1.1489 -228.8869 0.0000 1 13 3 4.8653 9.9120 4.9687 0.0000 4 13 3 31.0452 10.4566 31.9832 0.0000 -16 14 3 27.9960 6.7091 27.5526 0.0000 -13 14 3 0.1943 7.9799 0.2001 0.0000 -10 14 3 64.6350 2.0700 -63.5338 0.0000 -7 14 3 24.8885 4.1869 24.2426 0.0000 -4 14 3 99.6052 1.2615 99.7170 0.0000 -1 14 3 121.1064 0.9384 120.9826 0.0000 2 14 3 25.2778 5.5984 -25.9209 0.0000 -15 15 3 76.5251 2.4265 -77.6112 0.0000 -12 15 3 1.1436 7.7681 -1.1665 0.0000 -9 15 3 167.1215 1.3343 -166.1119 0.0000 -6 15 3 174.3160 1.4884 -175.1483 0.0000 -3 15 3 76.7793 1.7203 -77.0350 0.0000 0 15 3 164.4591 1.9139 -164.6214 0.0000 -14 16 3 120.3135 1.3473 -122.1124 0.0000 -11 16 3 37.3187 3.9759 -36.8650 0.0000 -8 16 3 100.8197 1.3909 -102.8890 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