# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 11ja282 in P3(1)21' _shelx_refln_list_code 4 _shelx_F_calc_maximum 349.30 _exptl_crystal_F_000 1812.00 _reflns_d_resolution_high 0.8412 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' _cell_length_a 9.0521 _cell_length_b 9.0521 _cell_length_c 52.4695 _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 0 1 0 351.69 509.93 21.72 o 1 1 0 44859.19 46338.05 673.81 o -1 2 0 47333.50 48093.06 759.68 o 0 2 0 3948.32 4285.31 61.30 o 1 2 0 918.39 865.68 22.80 o 2 2 0 1261.67 1202.79 43.48 o -1 3 0 1295.57 1245.01 48.51 o 0 3 0 150.35 108.05 13.27 o 1 3 0 22240.18 21873.56 232.34 o 2 3 0 685.65 580.20 25.49 o 3 3 0 12729.62 12405.45 236.45 o -2 4 0 1036.38 1014.85 51.64 o -1 4 0 22766.41 22094.69 299.33 o 0 4 0 11285.99 11370.81 150.88 o 1 4 0 308.40 382.45 22.14 o 2 4 0 749.25 709.70 34.77 o 3 4 0 3742.25 3860.99 86.28 o 4 4 0 3254.35 3470.48 149.76 o -2 5 0 467.86 412.62 32.90 o -1 5 0 404.95 444.68 34.39 o 0 5 0 4133.88 4115.09 86.26 o 1 5 0 633.60 695.36 41.49 o 2 5 0 1558.61 1567.73 54.73 o 3 5 0 2046.87 2138.86 84.30 o 4 5 0 163.34 128.47 46.47 o 5 5 0 325.69 287.00 92.82 o -3 6 0 12203.93 12090.32 304.57 o -2 6 0 663.34 721.31 44.25 o -1 6 0 486.38 492.44 40.37 o 0 6 0 6794.74 7159.28 131.32 o 1 6 0 974.51 1048.52 53.13 o 2 6 0 1021.81 1089.77 69.63 o 3 6 0 750.11 719.12 82.06 o 4 6 0 2354.61 2517.10 133.66 o -3 7 0 3598.76 3635.60 96.54 o -2 7 0 2166.70 2172.73 72.36 o -1 7 0 797.21 861.41 53.15 o 0 7 0 358.13 298.46 40.60 o 1 7 0 1113.26 1199.89 75.74 o 2 7 0 3614.16 3642.51 148.52 o 3 7 0 876.59 878.99 110.72 o -4 8 0 3008.37 3048.80 143.18 o -3 8 0 2158.06 2268.06 79.62 o -2 8 0 1089.26 1144.22 67.37 o -1 8 0 1131.75 1136.93 68.51 o 0 8 0 1882.53 2011.77 89.11 o 1 8 0 496.20 419.36 67.18 o 2 8 0 139.89 94.51 58.28 o -4 9 0 160.42 147.69 42.13 o -3 9 0 803.14 816.49 74.21 o -2 9 0 3566.90 3559.52 122.30 o -1 9 0 485.40 511.73 60.57 o 0 9 0 61.51 104.83 53.30 o -5 10 0 263.06 302.48 85.73 o -4 10 0 2482.54 2485.16 158.39 o -3 10 0 862.72 907.79 93.20 o -2 10 0 168.32 88.26 44.30 o -1 1 1 74254.39 75972.14 796.84 o 0 1 1 16427.52 16865.86 195.84 o 1 1 1 5777.23 5931.52 74.61 o -3 2 1 3984.60 4364.45 59.84 o -2 2 1 74275.11 73613.12 781.99 o -1 2 1 6884.42 6944.85 89.34 o 0 2 1 36283.92 37034.07 401.74 o 1 2 1 125.08 87.78 10.68 o 2 2 1 217.86 342.67 19.19 o -5 3 1 4640.04 4676.69 72.35 o -4 3 1 3509.94 3549.18 56.79 o -3 3 1 17053.71 16292.46 195.40 o -2 3 1 3495.00 3857.89 69.85 o -1 3 1 237.37 212.45 19.36 o 0 3 1 5218.31 5396.18 79.24 o 1 3 1 1161.20 1150.97 28.86 o 2 3 1 5719.02 5444.37 78.13 o 3 3 1 1885.32 1735.92 42.02 o -7 4 1 90.17 103.72 21.62 o -6 4 1 672.42 723.04 34.17 o -5 4 1 7161.92 7525.24 101.56 o -4 4 1 1954.00 1908.54 46.09 o -3 4 1 3962.01 3983.17 79.38 o -2 4 1 176.36 226.64 21.79 o -1 4 1 989.28 950.12 47.14 o 0 4 1 27515.52 28053.48 325.98 o 1 4 1 7123.25 7368.79 100.03 o 2 4 1 6695.35 6757.77 104.66 o 3 4 1 1709.13 1742.11 58.02 o 4 4 1 1410.20 1456.47 77.77 o -9 5 1 182.08 112.36 46.38 o -8 5 1 454.98 478.59 59.87 o -7 5 1 2625.19 2657.05 73.42 o -6 5 1 1774.18 1665.70 52.79 o -5 5 1 367.55 431.16 32.63 o -4 5 1 7334.16 7829.36 137.07 o -3 5 1 4988.69 5169.61 100.84 o -2 5 1 5470.36 5171.94 104.36 o -1 5 1 7682.65 7901.45 136.37 o 0 5 1 330.88 405.52 36.52 o 1 5 1 621.10 676.05 37.38 o 2 5 1 881.97 883.86 43.66 o 3 5 1 448.13 386.26 44.96 o 4 5 1 2833.81 2647.59 128.71 o 5 5 1 650.08 467.82 77.53 o -10 6 1 1340.58 1325.51 108.74 o -9 6 1 3292.51 3351.42 144.03 o -8 6 1 376.99 412.16 53.06 o -7 6 1 573.00 588.17 45.32 o -6 6 1 332.12 309.80 31.65 o -5 6 1 1870.08 1747.99 62.13 o -4 6 1 667.59 704.76 42.52 o -3 6 1 1797.52 1752.98 61.09 o -2 6 1 6776.14 6728.11 131.87 o -1 6 1 595.28 603.43 39.84 o 0 6 1 1809.24 1772.98 59.16 o 1 6 1 2750.33 2548.79 138.90 o 2 6 1 1063.59 1058.00 64.38 o 3 6 1 380.93 308.77 60.59 o 4 6 1 1512.69 1565.87 108.28 o -10 7 1 101.06 53.44 50.35 o -9 7 1 35.19 144.98 47.64 o -8 7 1 64.92 -4.32 31.61 o -7 7 1 5126.73 5077.84 121.76 o -6 7 1 556.43 606.36 43.69 o -5 7 1 2490.61 2602.51 80.61 o -4 7 1 107.08 91.65 28.44 o -3 7 1 1669.98 1751.53 65.31 o -2 7 1 873.31 907.32 50.72 o -1 7 1 3356.95 3268.08 92.29 o 0 7 1 447.44 382.35 45.96 o 1 7 1 1661.96 1681.98 96.08 o 2 7 1 34.65 69.46 42.26 o 3 7 1 1711.21 1466.35 122.96 o -10 8 1 279.62 244.96 70.51 o -9 8 1 1563.66 1485.56 99.65 o -8 8 1 152.82 218.38 40.86 o -7 8 1 52.25 70.91 32.39 o -6 8 1 324.21 373.15 47.18 o -5 8 1 572.70 596.59 53.22 o -4 8 1 1376.59 1364.77 68.52 o -3 8 1 612.35 538.83 52.23 o -2 8 1 1103.14 1053.86 58.84 o -1 8 1 1483.85 1483.03 76.90 o 0 8 1 1787.95 1876.10 85.90 o 1 8 1 676.86 823.50 86.88 o 2 8 1 205.93 124.95 104.21 o -9 9 1 13.78 10.63 44.91 o -8 9 1 1469.43 1483.83 81.90 o -7 9 1 27.86 47.67 34.30 o -6 9 1 3419.57 3358.95 187.46 o -5 9 1 151.00 121.76 40.12 o -4 9 1 2825.00 2748.22 113.54 o -3 9 1 437.33 409.86 51.36 o -2 9 1 14.15 81.32 37.22 o -1 9 1 582.63 507.69 58.02 o 0 9 1 2865.38 3043.50 147.56 o -8 10 1 215.51 146.63 48.82 o -7 10 1 117.85 116.68 55.10 o -6 10 1 1346.59 1487.82 104.88 o -5 10 1 639.60 732.36 84.99 o -4 10 1 1425.11 1581.25 287.04 o -3 10 1 1848.19 1878.21 146.61 o -2 10 1 223.48 161.84 49.03 o -1 1 2 55612.60 57826.02 609.32 o 0 1 2 38678.64 40440.34 455.34 o 1 1 2 22642.27 23159.23 241.04 o -3 2 2 5202.41 5569.40 75.96 o -2 2 2 2453.50 2507.13 71.74 o -1 2 2 22456.38 23088.63 273.64 o 0 2 2 1783.01 1918.03 38.14 o 1 2 2 2140.18 2235.09 37.66 o 2 2 2 20885.27 20325.56 214.84 o -5 3 2 5125.31 5369.41 76.89 o -4 3 2 4549.84 4791.23 69.15 o -3 3 2 4682.07 4374.37 69.31 o -2 3 2 6095.06 6256.64 92.23 o -1 3 2 2442.20 2621.38 54.38 o 0 3 2 240.36 247.93 19.64 o 1 3 2 2783.69 2885.74 52.62 o 2 3 2 3167.08 3097.61 54.55 o 3 3 2 1565.78 1523.20 40.72 o -7 4 2 3915.82 3971.29 85.65 o -6 4 2 2178.71 2006.80 51.93 o -5 4 2 1105.59 1133.27 33.28 o -4 4 2 30944.74 31677.10 346.54 o -3 4 2 4812.50 4997.35 93.44 o -2 4 2 20472.31 19964.10 259.16 o -1 4 2 2877.00 2888.19 66.19 o 0 4 2 1571.23 1604.11 46.02 o 1 4 2 3945.28 3883.04 68.68 o 2 4 2 8731.74 8623.71 132.49 o 3 4 2 2312.98 2230.52 66.35 o 4 4 2 1594.35 1563.12 81.91 o -9 5 2 1326.31 1235.22 92.51 o -8 5 2 2118.82 2062.92 82.25 o -7 5 2 540.59 604.34 41.85 o -6 5 2 2026.56 2041.63 58.34 o -5 5 2 1328.36 1279.02 47.08 o -4 5 2 1227.22 1172.62 47.10 o -3 5 2 4599.45 4820.39 94.96 o -2 5 2 3219.93 3250.53 83.13 o -1 5 2 3800.49 3702.68 85.58 o 0 5 2 10078.29 9667.10 152.76 o 1 5 2 3180.19 3178.80 78.42 o 2 5 2 2284.09 2254.41 77.70 o 3 5 2 240.75 193.27 36.28 o 4 5 2 235.39 262.26 57.54 o 5 5 2 1061.99 1270.37 107.77 o -10 6 2 414.88 425.88 73.15 o -9 6 2 2115.72 2187.93 118.12 o -8 6 2 680.58 741.74 64.67 o -7 6 2 469.06 416.75 36.92 o -6 6 2 789.21 791.83 43.28 o -5 6 2 2476.40 2463.38 72.61 o -4 6 2 2415.58 2317.17 69.74 o -3 6 2 1527.22 1536.52 56.78 o -2 6 2 8562.98 8486.38 154.65 o -1 6 2 3256.72 3336.24 80.34 o 0 6 2 599.22 723.61 42.35 o 1 6 2 1934.06 1946.06 83.72 o 2 6 2 1166.62 1211.58 67.47 o 3 6 2 1144.21 1245.68 84.54 o 4 6 2 205.10 296.70 63.68 o -10 7 2 1066.03 1214.23 101.92 o -9 7 2 655.64 599.72 91.12 o -8 7 2 1943.41 2074.30 106.76 o -7 7 2 438.79 448.94 43.16 o -6 7 2 349.11 330.39 36.21 o -5 7 2 484.95 460.91 42.07 o -4 7 2 4538.91 4162.91 113.98 o -3 7 2 2395.38 2408.09 76.87 o -2 7 2 2147.99 2197.60 94.12 o -1 7 2 1949.85 1794.97 69.28 o 0 7 2 65.68 63.86 29.52 o 1 7 2 120.92 129.71 39.79 o 2 7 2 517.77 675.58 77.93 o 3 7 2 279.18 286.97 74.16 o -10 8 2 686.06 689.48 101.78 o -9 8 2 55.18 79.84 45.85 o -8 8 2 0.45 52.22 33.36 o -7 8 2 1726.54 1714.55 80.29 o -6 8 2 769.07 797.66 61.50 o -5 8 2 1989.96 1885.71 78.98 o -4 8 2 1810.47 2019.50 80.40 o -3 8 2 135.32 156.42 35.64 o -2 8 2 1114.09 1089.32 62.77 o -1 8 2 120.53 147.28 36.87 o 0 8 2 1086.58 1186.90 73.56 o 1 8 2 2533.57 2487.05 127.80 o 2 8 2 745.30 778.82 134.52 o -9 9 2 535.26 499.67 85.17 o -8 9 2 71.68 127.34 40.35 o -7 9 2 741.71 771.10 68.02 o -6 9 2 2001.66 2009.97 98.84 o -5 9 2 1476.96 1510.56 98.10 o -4 9 2 167.65 199.36 47.56 o -3 9 2 1236.75 1290.56 84.04 o -2 9 2 529.51 460.55 54.77 o -1 9 2 2526.97 2415.74 102.07 o 0 9 2 93.90 90.27 50.44 o -8 10 2 769.92 759.61 81.05 o -7 10 2 1100.86 1164.66 88.89 o -6 10 2 382.58 484.73 82.04 o -5 10 2 1061.41 1169.25 106.52 o -4 10 2 175.02 140.42 63.75 o -3 10 2 252.42 231.09 54.02 o -2 10 2 765.84 840.03 75.65 o -1 1 3 2791.58 2963.97 40.15 o 0 1 3 14890.13 15880.29 199.50 o 1 1 3 25826.70 26424.92 259.20 o -3 2 3 5840.61 5896.81 80.43 o -2 2 3 69841.13 68050.45 724.62 o -1 2 3 24760.54 25860.55 327.93 o 0 2 3 1726.39 1718.00 62.74 o 1 2 3 10301.34 10421.23 116.58 o 2 2 3 3342.88 3296.97 52.62 o -5 3 3 5440.73 5533.24 83.54 o -4 3 3 3131.38 3202.76 50.93 o -3 3 3 343.36 469.47 23.04 o -2 3 3 7086.71 6916.78 98.05 o -1 3 3 10282.25 10481.25 151.63 o 0 3 3 186.13 243.50 19.93 o 1 3 3 5905.00 6402.57 90.40 o 2 3 3 10381.92 10201.03 124.71 o 3 3 3 1057.06 1002.90 36.90 o -7 4 3 64.96 47.80 20.40 o -6 4 3 616.61 655.37 33.06 o -5 4 3 102.56 100.65 15.36 o -4 4 3 3538.69 3774.53 69.49 o -3 4 3 2200.81 2327.35 62.26 o -2 4 3 3389.25 3344.59 71.98 o -1 4 3 6346.66 6557.23 112.60 o 0 4 3 5816.80 5874.60 100.05 o 1 4 3 14824.40 14600.15 180.26 o 2 4 3 4119.90 4136.27 80.24 o 3 4 3 1672.87 1670.60 62.97 o 4 4 3 1061.66 1035.05 81.59 o -9 5 3 5294.54 5326.66 196.58 o -8 5 3 1469.82 1433.87 70.45 o -7 5 3 507.17 564.69 40.94 o -6 5 3 3947.16 3890.84 81.42 o -5 5 3 12146.43 12161.50 181.99 o -4 5 3 111.99 92.75 20.84 o -3 5 3 5478.30 5495.43 101.59 o -2 5 3 10042.98 9964.61 164.85 o -1 5 3 15022.82 14581.29 220.69 o 0 5 3 5191.30 5413.18 102.40 o 1 5 3 1758.71 1782.59 57.46 o 2 5 3 5422.51 5451.60 121.65 o 3 5 3 2048.23 2218.51 84.79 o 4 5 3 1658.82 1703.73 105.85 o 5 5 3 1244.47 1343.47 106.06 o -10 6 3 193.98 204.65 59.61 o -9 6 3 33.33 64.03 46.09 o -8 6 3 2326.95 2410.96 99.80 o -7 6 3 1370.16 1337.53 53.85 o -6 6 3 1077.09 944.45 45.71 o -5 6 3 3753.76 3696.53 92.98 o -4 6 3 714.27 686.27 44.50 o -3 6 3 1062.90 1054.69 48.77 o -2 6 3 3510.64 3464.40 89.72 o -1 6 3 1662.24 1695.93 69.14 o 0 6 3 1923.77 1906.18 67.36 o 1 6 3 2819.73 2903.73 94.69 o 2 6 3 28.24 81.21 35.71 o 3 6 3 71.55 84.68 45.74 o 4 6 3 182.04 153.39 56.86 o -10 7 3 182.30 176.23 56.58 o -9 7 3 101.12 69.16 43.96 o -8 7 3 843.11 825.20 80.05 o -7 7 3 114.53 131.95 29.58 o -6 7 3 1368.05 1296.94 57.53 o -5 7 3 534.21 516.29 44.22 o -4 7 3 87.14 89.88 27.79 o -3 7 3 1639.73 1758.23 66.17 o -2 7 3 5424.81 5581.21 123.58 o -1 7 3 3125.52 2988.90 89.60 o 0 7 3 2176.64 2126.60 85.31 o 1 7 3 1152.74 1047.47 73.36 o 2 7 3 125.05 150.59 51.01 o 3 7 3 201.84 199.34 62.19 o -10 8 3 47.52 -26.71 48.25 o -9 8 3 285.53 222.18 54.04 o -8 8 3 1844.30 2008.24 111.43 o -7 8 3 859.15 921.37 59.40 o -6 8 3 2226.87 2151.10 122.29 o -5 8 3 1534.61 1544.40 71.56 o -4 8 3 1047.73 1036.01 81.56 o -3 8 3 1998.50 2099.82 85.80 o -2 8 3 27.71 -5.74 25.45 o -1 8 3 1407.99 1363.78 74.04 o 0 8 3 5033.32 5281.96 148.76 o 1 8 3 1012.56 989.57 95.60 o 2 8 3 810.95 820.99 184.18 o -9 9 3 41.03 54.87 51.20 o -8 9 3 234.36 254.85 46.74 o -7 9 3 95.80 96.94 41.82 o -6 9 3 41.30 46.65 37.28 o -5 9 3 5126.37 5105.52 197.20 o -4 9 3 1846.30 1818.38 109.58 o -3 9 3 97.03 92.81 40.48 o -2 9 3 125.98 134.64 39.81 o -1 9 3 1051.81 967.16 76.98 o 0 9 3 1609.17 1635.75 112.22 o -8 10 3 55.83 -6.60 41.14 o -7 10 3 271.89 253.10 60.59 o -6 10 3 246.77 159.82 56.11 o -5 10 3 1195.89 1188.68 113.51 o -4 10 3 181.76 301.20 62.62 o -3 10 3 144.58 107.48 41.97 o -2 10 3 836.05 1003.21 79.82 o -1 1 4 5472.43 5740.53 66.05 o 0 1 4 36390.39 36563.09 524.17 o 1 1 4 10392.57 10880.82 113.25 o -3 2 4 20753.46 20830.44 224.83 o -2 2 4 17858.00 18199.48 197.51 o -1 2 4 9901.84 10231.38 144.56 o 0 2 4 15410.63 15413.37 190.01 o 1 2 4 8855.63 8892.34 111.33 o 2 2 4 17009.91 17197.48 188.86 o -5 3 4 3627.23 3728.62 61.36 o -4 3 4 3457.03 3624.73 57.67 o -3 3 4 1926.54 1872.24 41.35 o -2 3 4 20663.99 20539.87 256.58 o -1 3 4 9832.49 9787.31 138.57 o 0 3 4 12637.86 11949.17 160.66 o 1 3 4 214.14 177.30 16.60 o 2 3 4 1337.81 1359.39 34.45 o 3 3 4 1622.65 1676.02 50.89 o -7 4 4 683.21 657.35 39.71 o -6 4 4 11744.00 11577.95 147.01 o -5 4 4 423.21 457.84 24.81 o -4 4 4 5239.17 5239.83 86.25 o -3 4 4 3393.10 3659.67 81.86 o -2 4 4 17596.60 17952.49 245.94 o -1 4 4 355.43 314.31 37.98 o 0 4 4 240.37 206.92 21.12 o 1 4 4 3122.63 3189.66 61.48 o 2 4 4 1019.90 988.82 40.03 o 3 4 4 2195.44 2160.06 70.96 o 4 4 4 4684.90 4676.19 128.79 o -9 5 4 75.63 96.84 46.69 o -8 5 4 1259.34 1215.65 70.27 o -7 5 4 2638.63 2542.51 68.72 o -6 5 4 2949.41 3058.92 90.42 o -5 5 4 2335.64 2521.33 59.47 o -4 5 4 366.73 412.07 34.46 o -3 5 4 3318.91 3400.70 80.98 o -2 5 4 1465.45 1480.04 50.48 o -1 5 4 3327.96 3404.12 79.43 o 0 5 4 25827.78 26040.20 337.49 o 1 5 4 10986.91 10896.68 169.81 o 2 5 4 74.10 114.05 26.72 o 3 5 4 62.49 60.85 29.37 o 4 5 4 249.99 298.21 59.42 o 5 5 4 2308.52 2307.84 129.90 o -10 6 4 1396.61 1372.35 124.70 o -9 6 4 529.18 550.97 72.47 o -8 6 4 3413.47 3509.29 115.15 o -7 6 4 134.02 119.35 24.16 o -6 6 4 129.48 105.04 24.75 o -5 6 4 2815.16 2999.36 108.71 o -4 6 4 11331.77 11004.22 189.28 o -3 6 4 1569.62 1514.45 65.17 o -2 6 4 974.41 958.26 47.43 o -1 6 4 10869.62 10759.97 172.52 o 0 6 4 1496.18 1459.94 59.58 o 1 6 4 4189.37 4197.86 115.23 o 2 6 4 703.23 671.78 63.07 o 3 6 4 958.99 1009.60 101.26 o 4 6 4 270.66 415.30 77.13 o -10 7 4 189.40 222.50 60.03 o -9 7 4 921.14 835.05 83.97 o -8 7 4 568.12 679.13 73.29 o -7 7 4 53.81 103.19 28.66 o -6 7 4 59.97 46.17 23.33 o -5 7 4 2705.37 2736.00 82.58 o -4 7 4 694.68 682.24 50.99 o -3 7 4 2237.39 2229.70 73.88 o -2 7 4 136.88 141.14 29.81 o -1 7 4 4028.85 3950.43 105.35 o 0 7 4 2874.01 2826.46 98.03 o 1 7 4 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