# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' d in R3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 661.67 _exptl_crystal_F_000 5904.00 _reflns_d_resolution_high 0.7713 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z' '-x+y, y, z' 'x, x-y, 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' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+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' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' _cell_length_a 38.2597 _cell_length_b 38.2597 _cell_length_c 12.3356 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -2 7 -15 631.67 632.70 224.45 o -7 8 -15 273.90 193.34 79.53 o -4 8 -15 9.86 -4.95 67.51 o -1 8 -15 325.99 274.64 110.28 o -9 9 -15 26.16 84.12 91.19 o -6 9 -15 1201.03 922.03 184.83 o -3 9 -15 681.49 582.51 224.80 o 0 9 -15 57.68 204.30 122.30 o -8 10 -15 2202.91 2577.68 416.73 o -5 10 -15 157.78 182.12 60.54 o -2 10 -15 1882.43 1798.07 485.66 o -10 11 -15 1026.63 1188.42 163.75 o -7 11 -15 119.95 66.43 56.49 o -4 11 -15 282.62 268.79 90.18 o -1 11 -15 877.87 601.48 163.90 o -12 12 -15 4989.71 5731.63 479.44 o -9 12 -15 140.61 154.95 83.02 o -6 12 -15 812.35 574.58 128.29 o -3 12 -15 269.96 343.57 177.08 o 0 12 -15 4414.48 4309.07 323.42 o -11 13 -15 1602.70 1518.97 218.85 o -8 13 -15 749.96 675.23 147.92 o -5 13 -15 1080.90 706.46 160.76 o -2 13 -15 1390.78 1235.58 297.36 o -13 14 -15 302.44 149.47 113.50 o -10 14 -15 1597.93 1563.10 302.34 o -7 14 -15 731.25 786.94 122.72 o -4 14 -15 1329.54 1310.25 267.39 o -1 14 -15 373.47 327.98 114.39 o -12 15 -15 1755.35 1440.59 223.00 o -9 15 -15 497.87 377.25 89.34 o -6 15 -15 551.79 587.51 119.23 o -3 15 -15 1636.39 1102.21 261.49 o -11 16 -15 626.76 389.22 85.35 o -8 16 -15 22.36 68.27 80.38 o -5 16 -15 648.35 465.49 141.13 o -7 17 -15 370.70 582.86 260.86 o -1 4 -14 804.29 423.45 166.83 o -3 5 -14 2035.60 2026.76 589.22 o 0 5 -14 2275.55 2172.74 580.74 o -5 6 -14 582.78 382.00 66.14 o -2 6 -14 209.87 228.89 118.76 o -7 7 -14 412.37 442.54 112.95 o -4 7 -14 1981.73 1890.80 243.88 o -1 7 -14 1615.89 1765.61 254.12 o -6 8 -14 1623.18 1556.60 235.49 o -3 8 -14 312.46 180.13 75.15 o 0 8 -14 2210.18 2025.68 314.60 o -8 9 -14 1643.38 1417.55 188.19 o -5 9 -14 1309.15 1340.52 253.31 o -2 9 -14 348.45 163.82 71.88 o -10 10 -14 7068.26 8649.40 903.80 o -7 10 -14 278.31 226.09 48.55 o -4 10 -14 1490.98 1218.74 223.77 o -1 10 -14 302.66 279.00 85.76 o -9 11 -14 285.70 220.04 51.21 o -6 11 -14 1814.95 1973.08 275.82 o -3 11 -14 1915.23 1978.30 265.29 o 0 11 -14 1629.34 1754.99 305.85 o -11 12 -14 743.72 753.74 100.97 o -8 12 -14 2431.78 2646.58 234.62 o -5 12 -14 437.44 274.14 124.25 o -2 12 -14 5391.59 6271.02 234.64 o -13 13 -14 3625.20 4063.23 283.29 o -10 13 -14 2073.43 2208.86 218.10 o -7 13 -14 857.33 988.75 157.82 o -4 13 -14 474.00 330.35 168.61 o -1 13 -14 1717.30 1636.78 231.37 o -12 14 -14 3854.53 4544.27 207.58 o -9 14 -14 542.65 447.00 104.06 o -6 14 -14 824.96 966.73 156.48 o -3 14 -14 98.07 89.97 80.20 o 0 14 -14 3027.54 3335.80 443.75 o -14 15 -14 1707.73 1776.97 215.95 o -11 15 -14 1280.66 1305.93 159.56 o -8 15 -14 372.55 480.27 86.91 o -5 15 -14 2164.68 2470.91 288.66 o -2 15 -14 3649.43 4628.60 240.77 o -16 16 -14 300.35 283.74 98.87 o -13 16 -14 100.49 153.45 68.36 o -10 16 -14 364.02 219.77 74.96 o -7 16 -14 1466.71 1361.61 212.51 o -4 16 -14 620.24 541.69 151.17 o -1 16 -14 673.28 717.66 125.86 o -15 17 -14 3238.09 2967.57 256.84 o -12 17 -14 1886.21 1665.37 238.75 o -9 17 -14 142.98 113.81 74.59 o -6 17 -14 460.08 227.28 86.83 o -3 17 -14 1555.12 1402.98 202.43 o 0 17 -14 3161.34 3013.44 462.68 o -17 18 -14 315.96 366.66 53.28 o -14 18 -14 215.04 179.05 55.95 o -11 18 -14 1393.27 1231.56 187.43 o -8 18 -14 937.74 963.35 153.49 o -5 18 -14 248.57 255.26 91.02 o -2 18 -14 68.03 178.00 56.94 o -19 19 -14 250.89 313.51 131.97 o -16 19 -14 877.63 831.07 111.06 o -13 19 -14 913.11 863.00 97.88 o -10 19 -14 91.89 26.14 86.94 o -7 19 -14 41.76 39.98 52.62 o -4 19 -14 1166.38 1092.83 176.16 o -1 19 -14 993.65 801.02 168.44 o -18 20 -14 573.39 548.42 91.87 o -15 20 -14 34.68 116.67 68.85 o -12 20 -14 1338.54 1132.31 151.99 o -9 20 -14 608.33 750.70 146.60 o -6 20 -14 738.58 682.52 115.73 o -3 20 -14 103.91 127.95 60.75 o 0 20 -14 594.96 335.98 199.71 o -20 21 -14 595.21 477.24 96.15 o -17 21 -14 237.53 124.32 54.80 o -14 21 -14 71.62 115.42 81.77 o -11 21 -14 845.07 684.22 130.61 o -8 21 -14 1020.20 954.67 138.22 o -5 21 -14 606.15 527.68 96.27 o -2 21 -14 245.70 237.53 85.97 o -19 22 -14 47.79 141.60 104.46 o -16 22 -14 886.63 896.29 118.18 o -13 22 -14 122.07 119.21 53.66 o -10 22 -14 1813.70 1733.90 282.87 o -7 22 -14 427.11 419.29 124.02 o -4 22 -14 750.61 542.29 118.42 o -15 23 -14 1201.68 984.48 182.86 o -12 23 -14 863.24 828.67 123.27 o -9 23 -14 136.89 54.86 78.85 o -6 23 -14 655.21 540.92 110.32 o -2 2 -13 7075.78 7689.94 990.76 o -1 3 -13 1343.36 1372.14 227.35 o -3 4 -13 1244.14 1183.97 132.84 o 0 4 -13 2211.12 2511.38 337.73 o -5 5 -13 3322.47 3043.17 222.99 o -2 5 -13 3201.96 3193.61 194.14 o -4 6 -13 531.11 642.12 80.77 o -1 6 -13 846.67 857.92 84.89 o -6 7 -13 2709.77 2570.43 150.41 o -3 7 -13 2546.70 2759.79 218.86 o 0 7 -13 3824.79 3274.37 300.59 o -8 8 -13 5803.42 6889.06 345.01 o -5 8 -13 356.07 297.34 96.68 o -2 8 -13 3090.71 3486.31 152.96 o -7 9 -13 1042.79 759.52 142.35 o -4 9 -13 1942.56 1863.86 202.16 o -1 9 -13 2795.68 2952.27 246.03 o -9 10 -13 1334.26 1388.66 140.85 o -6 10 -13 3002.20 3349.38 170.91 o -3 10 -13 178.99 114.37 42.15 o 0 10 -13 12037.43 15318.14 443.04 o -11 11 -13 2985.01 3223.58 373.68 o -8 11 -13 3247.36 3256.15 178.55 o -5 11 -13 2307.23 2707.39 208.01 o -2 11 -13 624.10 607.31 94.45 o -10 12 -13 9083.93 10777.03 278.08 o -7 12 -13 622.15 788.75 108.38 o -4 12 -13 4304.28 5190.77 210.31 o -1 12 -13 1320.83 1238.03 162.67 o -12 13 -13 2176.15 2332.92 234.69 o -9 13 -13 1082.74 1138.95 108.12 o -6 13 -13 430.25 392.67 73.69 o -3 13 -13 2888.79 3171.14 165.33 o 0 13 -13 8285.48 9456.12 299.26 o -14 14 -13 4466.80 5034.94 270.75 o -11 14 -13 25.36 183.32 62.62 o -8 14 -13 1567.87 1666.98 220.11 o -5 14 -13 495.45 634.49 99.59 o -2 14 -13 7337.72 8072.91 208.78 o -13 15 -13 6216.88 7358.39 186.93 o -10 15 -13 2698.26 2983.65 184.16 o -7 15 -13 1521.37 1413.72 143.04 o -4 15 -13 3433.36 3964.22 250.04 o -1 15 -13 1765.48 1737.68 250.43 o -15 16 -13 648.02 455.88 75.57 o -12 16 -13 2305.38 2514.14 255.16 o -9 16 -13 2870.56 3041.39 399.59 o -6 16 -13 997.29 1004.72 112.60 o -3 16 -13 107.74 -19.97 52.46 o 0 16 -13 441.17 398.43 107.61 o -17 17 -13 4038.71 4443.10 390.76 o -14 17 -13 1955.90 2174.52 217.69 o -11 17 -13 578.26 471.69 93.94 o -8 17 -13 119.17 180.90 57.82 o -5 17 -13 1859.25 2114.16 245.78 o -2 17 -13 4455.74 5718.03 204.87 o -16 18 -13 42.91 86.66 58.91 o -13 18 -13 510.37 429.11 57.98 o -10 18 -13 1585.89 1435.30 203.36 o -7 18 -13 1136.22 1257.61 130.90 o -4 18 -13 496.50 465.73 68.17 o -1 18 -13 702.50 780.73 113.71 o -18 19 -13 1001.64 785.13 107.64 o -15 19 -13 1694.13 1940.15 202.86 o -12 19 -13 321.49 277.76 46.69 o -9 19 -13 180.42 190.48 67.41 o -6 19 -13 1181.98 1240.45 166.20 o -3 19 -13 1515.55 1546.51 189.33 o 0 19 -13 890.15 966.17 279.32 o -20 20 -13 1060.20 936.84 185.82 o -17 20 -13 18.37 12.40 40.69 o -14 20 -13 1403.28 1234.62 154.61 o -11 20 -13 1111.31 890.62 112.42 o -8 20 -13 1724.86 1570.81 199.70 o -5 20 -13 203.29 267.49 82.78 o -2 20 -13 895.45 989.51 131.30 o -19 21 -13 159.08 140.03 49.59 o -16 21 -13 627.27 611.09 99.30 o -13 21 -13 1811.36 1772.72 213.12 o -10 21 -13 1118.41 956.03 181.61 o -7 21 -13 115.61 184.90 73.95 o -4 21 -13 331.97 228.30 36.47 o -1 21 -13 892.26 680.01 124.79 o -21 22 -13 246.47 237.95 75.47 o -18 22 -13 811.09 512.52 105.57 o -15 22 -13 361.77 332.21 65.80 o -12 22 -13 3691.86 3862.69 295.71 o -9 22 -13 43.40 101.45 72.77 o -6 22 -13 620.35 597.75 100.57 o -3 22 -13 71.50 135.07 35.52 o 0 22 -13 1537.11 1314.00 323.59 o -23 23 -13 1858.49 2112.90 324.48 o -20 23 -13 1074.66 1042.42 136.76 o -17 23 -13 684.53 841.80 112.24 o -14 23 -13 314.06 298.05 87.69 o -11 23 -13 2911.43 2739.08 246.13 o -8 23 -13 2168.95 2051.13 252.72 o -5 23 -13 598.08 510.28 125.66 o -2 23 -13 1212.55 1012.80 166.23 o -22 24 -13 946.10 954.68 108.98 o -19 24 -13 434.48 308.84 112.75 o -16 24 -13 1144.49 1148.28 155.28 o -13 24 -13 270.09 82.42 78.17 o -10 24 -13 1350.31 1243.40 165.33 o -7 24 -13 559.76 400.30 86.09 o -4 24 -13 668.14 391.46 106.35 o -1 24 -13 334.49 247.25 118.94 o -24 25 -13 323.99 182.65 79.71 o -21 25 -13 779.33 701.09 96.41 o -18 25 -13 723.50 791.60 126.73 o -15 25 -13 3442.85 4395.58 511.02 o -12 25 -13 2712.74 2685.49 377.98 o -9 25 -13 48.97 109.44 86.07 o -6 25 -13 233.35 204.88 55.31 o -3 25 -13 902.25 860.03 195.99 o -23 26 -13 313.85 251.47 77.06 o -20 26 -13 686.14 679.70 162.17 o -17 26 -13 763.98 541.05 86.07 o -14 26 -13 633.95 490.00 128.82 o -11 26 -13 718.16 503.39 79.77 o -8 26 -13 299.18 296.13 119.42 o -5 26 -13 396.87 423.47 110.61 o -22 27 -13 1371.92 1167.71 183.24 o -19 27 -13 480.39 351.70 97.00 o -16 27 -13 331.27 84.01 108.93 o -13 27 -13 1606.74 1199.19 270.35 o -10 27 -13 2195.89 2698.02 431.27 o -7 27 -13 637.79 700.23 168.46 o -18 28 -13 88.39 57.60 63.41 o -15 28 -13 631.33 541.39 136.86 o -12 28 -13 55.58 56.87 78.10 o -9 28 -13 731.60 501.86 117.91 o -1 2 -12 1931.91 2356.78 172.98 o -3 3 -12 3281.29 4085.94 253.51 o 0 3 -12 1259.46 2141.83 192.89 o -2 4 -12 6038.51 8169.95 140.58 o -4 5 -12 4443.05 5005.62 130.32 o -1 5 -12 1565.51 2341.95 129.90 o -6 6 -12 1396.56 1444.75 168.94 o -3 6 -12 323.94 189.30 35.31 o 0 6 -12 1164.30 1672.81 166.25 o -5 7 -12 3953.27 4987.22 149.44 o -2 7 -12 3996.78 4433.28 119.41 o -7 8 -12 1994.62 2463.70 158.71 o -4 8 -12 310.41 153.69 50.96 o -1 8 -12 3298.48 3669.76 119.54 o -9 9 -12 31.06 76.07 137.03 o -6 9 -12 3699.52 3630.57 94.45 o -3 9 -12 2013.19 2265.58 120.66 o 0 9 -12 46.43 32.39 80.81 o -8 10 -12 12910.78 13561.41 215.84 o -5 10 -12 249.85 119.42 42.34 o -2 10 -12 12975.84 14621.33 269.23 o -10 11 -12 3731.16 4137.39 135.06 o -7 11 -12 1016.72 789.94 83.34 o -4 11 -12 748.55 485.38 77.08 o -1 11 -12 4379.79 4682.44 165.96 o -12 12 -12 12809.38 15243.66 621.23 o -9 12 -12 1449.78 1463.17 151.38 o -6 12 -12 3568.75 3540.21 127.06 o -3 12 -12 1287.26 1064.06 99.85 o 0 12 -12 16394.93 17910.27 446.01 o -11 13 -12 5797.78 6390.14 244.31 o -8 13 -12 3397.35 3450.65 134.50 o -5 13 -12 4337.89 4600.31 174.59 o -2 13 -12 6084.78 6631.85 165.49 o -13 14 -12 1314.09 1505.04 122.64 o -10 14 -12 8140.28 8543.22 221.26 o -7 14 -12 2356.39 2188.48 233.13 o -4 14 -12 7754.39 8327.39 175.47 o -1 14 -12 2036.89 2010.57 237.02 o -15 15 -12 11758.84 13774.91 391.75 o -12 15 -12 4275.21 4519.29 149.30 o -9 15 -12 1538.90 1434.96 127.04 o -6 15 -12 1886.59 2161.33 174.37 o -3 15 -12 4377.75 4651.57 209.27 o 0 15 -12 9060.76 10566.88 495.20 o -14 16 -12 2580.11 2742.78 249.78 o -11 16 -12 1199.12 1136.15 121.62 o -8 16 -12 58.70 11.97 69.77 o -5 16 -12 611.20 549.88 81.03 o -2 16 -12 2343.74 2336.81 252.25 o -16 17 -12 1607.15 1554.99 167.95 o -13 17 -12 5263.69 6290.54 227.10 o -10 17 -12 2378.77 2643.23 204.03 o -7 17 -12 1588.63 1514.17 147.03 o -4 17 -12 6795.84 7489.23 305.01 o -1 17 -12 1527.05 1938.68 207.82 o -18 18 -12 297.64 220.20 97.89 o -15 18 -12 88.53 161.72 46.32 o -12 18 -12 1817.85 1851.62 179.56 o -9 18 -12 2663.36 2888.11 231.26 o -6 18 -12 1427.86 1390.14 144.31 o -3 18 -12 260.40 223.41 66.03 o 0 18 -12 547.72 719.13 140.32 o -17 19 -12 1758.10 1812.22 174.64 o -14 19 -12 1395.85 1848.34 171.02 o -11 19 -12 1284.22 1275.58 153.79 o -8 19 -12 578.85 594.77 91.84 o -5 19 -12 2063.37 2297.02 208.92 o -2 19 -12 1992.14 2282.24 217.19 o -19 20 -12 411.89 331.47 64.35 o -16 20 -12 676.80 587.78 80.14 o -13 20 -12 838.50 708.02 122.01 o -10 20 -12 3312.86 3581.76 218.19 o -7 20 -12 781.96 815.37 116.21 o -4 20 -12 204.44 249.36 57.20 o -1 20 -12 771.24 605.66 156.32 o -21 21 -12 413.56 719.77 128.58 o -18 21 -12 1639.54 1544.72 168.49 o -15 21 -12 1902.17 1961.70 191.97 o -12 21 -12 389.12 323.22 93.40 o -9 21 -12 807.16 801.62 104.66 o -6 21 -12 2015.76 2315.60 172.41 o -3 21 -12 1421.51 1656.69 198.16 o 0 21 -12 786.42 831.93 225.53 o -20 22 -12 1936.51 1929.93 212.84 o -17 22 -12 152.63 148.63 54.14 o -14 22 -12 2689.49 3320.24 253.86 o -11 22 -12 174.53 199.03 58.23 o -8 22 -12 3234.03 3365.04 230.68 o -5 22 -12 135.28 192.93 44.06 o -2 22 -12 2146.78 2255.12 230.53 o -22 23 -12 941.67 739.27 102.68 o -19 23 -12 118.93 113.88 54.75 o -16 23 -12 160.90 162.42 70.00 o -13 23 -12 6492.75 7588.74 291.26 o -10 23 -12 5634.96 6778.79 271.28 o -7 23 -12 46.67 116.01 42.24 o -4 23 -12 204.04 235.66 114.04 o -1 23 -12 1223.98 1470.85 216.62 o -24 24 -12 1053.60 859.06 217.12 o -21 24 -12 189.06 208.46 55.98 o -18 24 -12 638.76 859.58 122.49 o -15 24 -12 956.20 640.41 94.55 o -12 24 -12 4087.29 5059.19 337.05 o -9 24 -12 479.13 450.89 109.83 o -6 24 -12 659.41 297.15 64.46 o -3 24 -12 23.31 92.07 49.45 o 0 24 -12 1100.89 923.81 236.06 o -23 25 -12 3861.04 5175.38 254.67 o -20 25 -12 934.20 923.72 162.59 o -17 25 -12 3399.31 3516.45 284.32 o -14 25 -12 2799.44 3055.90 262.79 o -11 25 -12 2089.64 2011.98 231.43 o -8 25 -12 2363.90 2682.45 338.76 o -5 25 -12 1226.52 1226.51 145.57 o -2 25 -12 4103.11 4490.91 328.87 o -25 26 -12 447.59 439.48 84.49 o -22 26 -12 812.30 785.56 129.12 o -19 26 -12 1556.74 1442.29 158.61 o -16 26 -12 728.03 1040.16 144.44 o -13 26 -12 1551.68 1218.21 178.75 o -10 26 -12 479.77 497.09 123.81 o -7 26 -12 1046.26 873.72 114.46 o -4 26 -12 536.13 332.35 92.54 o -1 26 -12 517.99 425.67 110.67 o -27 27 -12 2448.29 2727.12 405.26 o -24 27 -12 1062.58 1322.16 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