# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 081102d in P4(3)2(1)2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 472.75 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.8412 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 9.8857 _cell_length_b 9.8857 _cell_length_c 24.8957 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _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 1 1 0 7068.80 8087.06 163.35 o 0 2 0 66042.77 65266.52 1329.85 o 1 2 0 71298.09 67418.25 1935.50 o 2 2 0 21128.63 21355.57 253.88 o 1 3 0 5883.30 5875.07 99.27 o 2 3 0 6328.11 6562.22 109.28 o 3 3 0 64466.97 64077.06 731.75 o 0 4 0 4300.10 4646.48 62.24 o 1 4 0 62594.01 59794.02 820.46 o 2 4 0 2738.81 2743.43 62.78 o 3 4 0 5727.56 6110.57 127.18 o 4 4 0 21.21 9.32 13.23 o 1 5 0 12125.23 11353.95 154.38 o 2 5 0 5201.02 4908.94 118.47 o 3 5 0 19198.05 19445.95 223.65 o 4 5 0 5415.85 5815.07 115.68 o 5 5 0 10111.60 9770.36 181.90 o 0 6 0 16839.06 17225.63 230.60 o 1 6 0 16340.29 15704.79 149.27 o 2 6 0 9242.16 9458.63 168.27 o 3 6 0 279.97 265.86 18.77 o 4 6 0 251.66 357.34 43.16 o 5 6 0 1165.70 1240.31 72.54 o 6 6 0 2057.00 2266.83 291.45 o 1 7 0 1497.50 1446.32 39.95 o 2 7 0 7597.66 7338.88 99.94 o 3 7 0 1196.96 1295.50 40.20 o 4 7 0 7013.71 7097.16 91.79 o 5 7 0 286.66 344.48 28.60 o 6 7 0 4535.49 4600.81 93.31 o 7 7 0 10.89 -0.23 32.47 o 0 8 0 11178.83 9995.06 164.66 o 1 8 0 107.03 186.11 30.47 o 2 8 0 2086.16 2028.70 50.78 o 3 8 0 114.79 106.53 21.75 o 4 8 0 96.09 201.65 35.57 o 5 8 0 694.29 719.07 40.59 o 6 8 0 793.30 1050.76 48.62 o 7 8 0 1.52 77.78 31.61 o 8 8 0 902.16 956.90 96.33 o 1 9 0 119.75 218.74 31.58 o 2 9 0 945.69 968.44 39.65 o 3 9 0 56.71 301.93 70.89 o 4 9 0 3996.81 3726.10 81.02 o 5 9 0 243.95 312.73 35.83 o 6 9 0 267.23 184.65 33.40 o 7 9 0 490.95 555.33 46.21 o 0 10 0 2011.34 1803.94 86.04 o 1 10 0 302.38 469.03 35.67 o 2 10 0 926.37 848.10 40.21 o 3 10 0 627.69 670.07 38.93 o 4 10 0 217.80 180.93 33.14 o 5 10 0 0.06 135.35 36.84 o 6 10 0 543.35 502.33 46.34 o 1 11 0 161.96 207.86 35.00 o 2 11 0 313.80 299.12 33.96 o 3 11 0 552.18 646.25 42.05 o 4 11 0 139.68 248.13 38.36 o 0 1 1 13292.53 14729.51 187.30 o 1 1 1 2435.60 2290.68 24.27 o -1 2 1 23588.53 24400.67 465.96 o 0 2 1 5638.59 5828.08 47.34 o 1 2 1 22512.55 22838.70 319.54 o 2 2 1 19867.71 20691.40 174.42 o -2 3 1 12121.28 12665.55 112.65 o -1 3 1 12666.90 12665.13 149.37 o 0 3 1 2681.02 2655.08 27.15 o 1 3 1 13186.43 13218.24 116.66 o 2 3 1 11497.02 11936.28 134.84 o 3 3 1 28307.59 29031.20 284.90 o -3 4 1 14896.82 15459.40 164.08 o -2 4 1 12329.69 12955.79 120.90 o -1 4 1 1480.50 1493.55 125.94 o 0 4 1 10872.95 10804.78 100.23 o 1 4 1 1471.24 1536.54 101.61 o 2 4 1 12625.44 13239.89 114.05 o 3 4 1 14663.07 15285.02 141.50 o 4 4 1 2977.91 2643.15 40.58 o -4 5 1 7033.04 6945.01 80.54 o -3 5 1 2477.75 2491.08 97.95 o -2 5 1 7306.02 6984.80 93.25 o -1 5 1 5008.92 4908.86 59.11 o 0 5 1 5762.53 5144.76 49.79 o 1 5 1 4932.25 4792.58 77.25 o 2 5 1 7935.54 7780.79 95.54 o 3 5 1 2433.56 2414.10 97.51 o 4 5 1 6996.35 6846.75 112.36 o 5 5 1 158.41 291.79 41.09 o -5 6 1 832.19 839.65 39.10 o -4 6 1 3978.23 3946.37 66.41 o -3 6 1 457.99 452.87 22.15 o -2 6 1 4320.20 4359.21 109.22 o -1 6 1 1124.80 1366.53 93.75 o 0 6 1 9797.27 10394.72 187.41 o 1 6 1 1210.46 1422.38 81.69 o 2 6 1 4246.03 4204.20 82.93 o 3 6 1 471.87 480.42 22.50 o 4 6 1 4069.58 3994.64 66.26 o 5 6 1 856.05 828.34 37.78 o 6 6 1 7171.00 6889.58 114.90 o -6 7 1 620.19 867.99 44.87 o -5 7 1 918.66 932.79 43.12 o -4 7 1 2857.07 2842.02 54.04 o -3 7 1 1502.73 1643.04 43.90 o -2 7 1 6947.58 6788.25 105.18 o -1 7 1 1212.81 1280.85 41.93 o 0 7 1 13580.69 12933.31 185.15 o 1 7 1 1204.96 1200.47 37.11 o 2 7 1 6831.50 6767.76 168.70 o 3 7 1 1383.83 1450.27 41.40 o 4 7 1 2789.31 2825.02 73.10 o 5 7 1 909.63 877.08 36.97 o 6 7 1 617.93 825.77 49.62 o 7 7 1 17.66 -31.20 20.80 o -7 8 1 991.42 999.08 56.67 o -6 8 1 1888.55 1972.32 63.57 o -5 8 1 1441.46 1431.24 53.09 o -4 8 1 2417.70 2266.25 55.82 o -3 8 1 104.07 97.76 20.82 o -2 8 1 1853.60 1681.39 46.46 o -1 8 1 2218.70 2197.68 52.48 o 0 8 1 774.58 955.31 75.09 o 1 8 1 2260.44 2188.62 52.17 o 2 8 1 1855.85 1653.74 46.13 o 3 8 1 109.98 116.67 22.04 o 4 8 1 2469.25 2360.85 56.49 o 5 8 1 1453.51 1433.86 53.17 o 6 8 1 1902.06 1935.18 62.01 o 7 8 1 1012.93 1050.52 56.74 o 8 8 1 468.53 532.36 52.41 o -7 9 1 264.14 351.81 40.38 o -6 9 1 37.38 2.44 25.83 o -5 9 1 457.21 648.56 43.96 o -4 9 1 786.47 910.24 41.24 o -3 9 1 3839.90 3719.69 122.85 o -2 9 1 1065.82 1078.30 41.36 o -1 9 1 2630.85 2509.47 59.29 o 0 9 1 591.06 553.25 38.19 o 1 9 1 2732.93 2634.23 61.20 o 2 9 1 1068.68 1078.26 41.70 o 3 9 1 3780.58 3662.82 74.63 o 4 9 1 763.47 932.44 42.51 o 5 9 1 447.42 593.06 41.94 o 6 9 1 42.30 28.45 27.01 o 7 9 1 257.45 300.39 38.49 o -6 10 1 32.20 97.60 30.65 o -5 10 1 1685.39 1629.68 61.61 o -4 10 1 7.90 -12.70 25.01 o -3 10 1 1262.50 1126.72 45.40 o -2 10 1 15.94 55.80 23.31 o -1 10 1 1614.89 1598.70 51.22 o 0 10 1 110.40 236.76 33.07 o 1 10 1 1598.25 1597.54 51.31 o 2 10 1 16.00 64.37 23.56 o 3 10 1 1274.30 1192.32 46.95 o 4 10 1 7.03 -14.13 23.04 o 5 10 1 1649.58 1602.39 61.64 o 6 10 1 30.39 65.70 30.38 o -4 11 1 66.47 162.16 34.38 o -3 11 1 1399.87 1443.09 53.84 o -2 11 1 296.14 397.77 36.36 o -1 11 1 945.86 801.09 48.23 o 0 11 1 310.81 280.84 37.73 o 1 11 1 928.30 810.16 53.40 o 2 11 1 304.87 380.62 35.26 o 3 11 1 1444.90 1491.15 54.44 o 4 11 1 63.02 182.32 35.00 o 0 1 2 3735.58 4283.95 37.19 o 1 1 2 8188.67 8273.35 72.89 o -1 2 2 8650.81 8957.40 135.08 o 0 2 2 7038.22 7515.68 64.86 o 1 2 2 8776.12 9097.19 88.11 o 2 2 2 19512.96 19983.89 218.60 o -2 3 2 15445.22 15642.59 136.60 o -1 3 2 446.34 426.83 33.53 o 0 3 2 2099.62 2277.33 25.98 o 1 3 2 489.65 532.39 20.61 o 2 3 2 15090.61 15085.00 147.70 o 3 3 2 549.58 524.02 65.71 o -3 4 2 4240.62 4365.94 118.26 o -2 4 2 2326.48 2323.44 56.99 o -1 4 2 908.25 911.75 48.35 o 0 4 2 2310.82 2483.21 33.42 o 1 4 2 888.21 946.85 54.83 o 2 4 2 2413.08 2397.51 44.32 o 3 4 2 4245.62 4340.67 105.15 o 4 4 2 130.62 189.63 18.14 o -4 5 2 6740.70 6680.75 188.92 o -3 5 2 2743.52 2486.87 94.92 o -2 5 2 4048.44 4100.67 114.22 o -1 5 2 1512.56 1520.51 56.03 o 0 5 2 2052.45 1947.64 29.67 o 1 5 2 1446.31 1406.12 45.80 o 2 5 2 4057.69 4127.56 146.97 o 3 5 2 2766.70 2567.69 41.20 o 4 5 2 6851.94 6698.50 144.53 o 5 5 2 8.87 20.78 24.15 o -5 6 2 2410.46 2276.90 58.12 o -4 6 2 911.88 915.59 43.89 o -3 6 2 60.62 41.21 13.33 o -2 6 2 5193.57 5019.81 68.25 o -1 6 2 5615.61 6048.53 81.44 o 0 6 2 7043.13 6626.75 79.94 o 1 6 2 5672.25 5972.72 71.78 o 2 6 2 5070.86 4838.31 69.50 o 3 6 2 52.28 55.09 13.29 o 4 6 2 867.43 876.69 46.29 o 5 6 2 2428.37 2293.41 66.23 o 6 6 2 311.29 844.76 157.39 o -6 7 2 1892.17 1824.06 57.90 o -5 7 2 2991.94 2922.33 69.51 o -4 7 2 929.42 966.98 75.33 o -3 7 2 6203.50 6168.57 90.56 o -2 7 2 69.63 587.14 92.49 o -1 7 2 3341.22 3004.08 57.45 o 0 7 2 697.10 986.23 79.61 o 1 7 2 3310.45 2982.65 60.99 o 2 7 2 71.23 544.99 82.81 o 3 7 2 6218.48 6142.23 102.17 o 4 7 2 881.41 927.35 67.67 o 5 7 2 3049.96 2916.78 62.14 o 6 7 2 1904.73 1800.14 58.15 o 7 7 2 121.07 87.36 27.40 o -7 8 2 1442.31 1557.28 66.75 o -6 8 2 851.28 1142.44 118.60 o -5 8 2 439.82 614.18 42.08 o -4 8 2 484.06 563.66 33.23 o -3 8 2 544.51 561.49 31.95 o -2 8 2 203.02 164.68 22.09 o -1 8 2 6354.70 5869.95 90.33 o 0 8 2 9.02 98.14 25.91 o 1 8 2 6312.57 5822.66 103.89 o 2 8 2 213.24 186.93 26.41 o 3 8 2 543.24 556.60 31.62 o 4 8 2 448.13 578.53 40.75 o 5 8 2 443.28 596.35 39.03 o 6 8 2 884.64 1114.89 54.42 o 7 8 2 1449.90 1503.29 57.67 o 8 8 2 18.93 89.43 30.40 o -7 9 2 529.57 628.54 47.78 o -6 9 2 16.01 11.80 26.00 o -5 9 2 2323.83 2370.02 69.41 o -4 9 2 692.91 920.42 41.13 o -3 9 2 3791.60 3707.12 75.28 o -2 9 2 1378.32 1247.77 43.38 o -1 9 2 731.60 825.77 56.01 o 0 9 2 1.78 -21.38 18.88 o 1 9 2 711.98 849.62 50.18 o 2 9 2 1354.49 1191.42 44.80 o 3 9 2 3813.20 3880.22 83.85 o 4 9 2 716.88 889.70 40.86 o 5 9 2 2270.95 2176.16 66.97 o 6 9 2 15.30 -21.09 24.24 o 7 9 2 534.85 644.12 47.97 o -6 10 2 1070.82 1018.88 53.43 o -5 10 2 41.96 296.54 36.15 o -4 10 2 202.22 189.96 34.12 o -3 10 2 742.26 839.72 54.63 o -2 10 2 916.70 822.79 40.43 o -1 10 2 1006.01 1113.89 50.24 o 0 10 2 2044.47 1868.98 61.54 o 1 10 2 1033.91 1128.45 44.53 o 2 10 2 936.95 833.60 39.99 o 3 10 2 718.11 847.78 41.46 o 4 10 2 214.67 192.55 36.71 o 5 10 2 42.03 307.38 52.11 o 6 10 2 1065.42 979.87 52.38 o -4 11 2 1688.68 1511.98 61.82 o -3 11 2 212.40 411.98 35.98 o -2 11 2 1645.68 1416.88 52.65 o -1 11 2 61.65 109.20 30.68 o 0 11 2 28.25 21.27 26.39 o 1 11 2 64.35 96.58 29.28 o 2 11 2 1633.99 1415.14 52.50 o 3 11 2 209.66 439.36 38.43 o 4 11 2 1679.62 1473.40 60.89 o 0 1 3 38924.25 40352.96 640.52 o 1 1 3 345.31 433.79 41.37 o -1 2 3 4638.03 5083.70 92.01 o 0 2 3 1010.42 1235.07 15.44 o 1 2 3 4899.47 5342.58 62.72 o 2 2 3 11618.37 12389.79 109.89 o -2 3 3 1943.89 2016.23 53.05 o -1 3 3 2574.82 2700.27 32.95 o 0 3 3 1894.45 1529.61 19.35 o 1 3 3 2634.29 2830.77 32.12 o 2 3 3 1905.12 2096.31 30.29 o 3 3 3 13229.86 13330.30 160.69 o -3 4 3 7542.36 7678.75 91.93 o -2 4 3 4353.94 4642.40 51.39 o -1 4 3 4451.06 4980.31 179.48 o 0 4 3 15920.10 16855.64 137.16 o 1 4 3 4684.35 4883.23 140.91 o 2 4 3 4232.76 4411.09 53.70 o 3 4 3 7244.23 7182.89 86.86 o 4 4 3 6860.71 6643.35 76.47 o -4 5 3 7114.69 6784.89 79.91 o -3 5 3 4334.39 4276.63 55.57 o -2 5 3 11563.15 11787.27 124.71 o -1 5 3 2904.08 2998.68 37.37 o 0 5 3 3585.59 3504.41 38.52 o 1 5 3 2915.54 2896.91 42.23 o 2 5 3 11408.19 11479.42 116.47 o 3 5 3 4390.76 4339.23 55.14 o 4 5 3 7192.40 6897.28 80.54 o 5 5 3 2126.71 1905.95 39.09 o -5 6 3 315.95 367.51 30.74 o -4 6 3 3476.03 3508.62 61.86 o -3 6 3 7.79 4.98 11.63 o -2 6 3 5673.58 5578.81 73.12 o -1 6 3 286.97 384.37 45.04 o 0 6 3 10455.38 10845.72 135.59 o 1 6 3 280.34 411.34 52.15 o 2 6 3 5666.73 5625.71 85.83 o 3 6 3 10.26 29.22 12.28 o 4 6 3 3469.04 3351.46 55.08 o 5 6 3 291.41 344.13 45.39 o 6 6 3 7261.91 7150.33 117.40 o -6 7 3 373.47 604.42 39.85 o -5 7 3 247.44 292.00 30.38 o -4 7 3 2639.51 2850.12 77.08 o -3 7 3 1390.28 1391.12 67.86 o -2 7 3 5748.30 5633.20 84.16 o -1 7 3 1034.04 1038.49 37.53 o 0 7 3 3597.56 3558.36 73.05 o 1 7 3 1045.75 1058.92 34.72 o 2 7 3 5752.93 5589.29 108.94 o 3 7 3 1461.03 1479.28 77.77 o 4 7 3 2605.23 2716.88 54.30 o 5 7 3 225.76 250.42 26.30 o 6 7 3 353.12 507.51 38.31 o 7 7 3 524.24 489.32 40.26 o -7 8 3 723.58 805.23 52.80 o -6 8 3 1955.78 2085.83 64.94 o -5 8 3 2311.72 2135.87 63.30 o -4 8 3 1351.25 1247.37 43.03 o -3 8 3 966.53 819.67 36.56 o -2 8 3 762.14 725.46 33.83 o -1 8 3 1350.49 1370.55 44.06 o 0 8 3 1826.85 1738.94 47.05 o 1 8 3 1321.80 1316.84 43.85 o 2 8 3 721.01 728.61 34.08 o 3 8 3 1031.47 868.13 35.90 o 4 8 3 1350.34 1250.01 42.86 o 5 8 3 2281.87 2135.89 62.86 o 6 8 3 1946.65 2073.59 64.86 o 7 8 3 709.35 776.58 52.69 o 8 8 3 597.21 678.33 53.45 o -7 9 3 478.01 603.56 47.01 o -6 9 3 357.97 378.41 39.59 o -5 9 3 463.17 519.62 41.66 o -4 9 3 998.12 1032.69 42.81 o -3 9 3 2943.62 3046.50 67.53 o -2 9 3 368.28 513.55 34.13 o -1 9 3 2359.58 2128.57 54.59 o 0 9 3 317.18 249.73 27.54 o 1 9 3 2222.11 2026.76 53.38 o 2 9 3 360.30 440.77 32.40 o 3 9 3 2873.54 3019.77 67.28 o 4 9 3 996.03 1060.46 43.73 o 5 9 3 466.67 560.62 43.46 o 6 9 3 352.15 352.14 39.28 o 7 9 3 477.98 583.12 47.12 o -6 10 3 2.52 64.50 30.65 o -5 10 3 1753.50 1657.59 62.23 o -4 10 3 159.93 116.95 31.00 o -3 10 3 784.13 869.21 50.27 o -2 10 3 204.44 199.93 28.35 o -1 10 3 2342.90 2341.09 69.61 o 0 10 3 278.01 353.14 36.36 o 1 10 3 2373.93 2363.60 61.15 o 2 10 3 191.13 162.25 27.89 o 3 10 3 780.08 816.10 40.62 o 4 10 3 166.85 143.52 31.24 o 5 10 3 1793.40 1640.33 61.61 o 6 10 3 0.97 57.99 30.51 o -3 11 3 1516.57 1507.44 54.58 o -2 11 3 260.38 371.37 35.55 o -1 11 3 654.00 652.78 46.99 o 0 11 3 472.85 486.01 43.94 o 1 11 3 646.97 652.23 42.10 o 2 11 3 273.67 381.43 35.65 o 3 11 3 1506.14 1517.05 54.95 o 0 0 4 223488.91 235455.22 4730.35 o 0 1 4 1234.64 1235.14 17.21 o 1 1 4 22623.44 23109.48 191.67 o -1 2 4 38871.38 39471.38 551.21 o 0 2 4 53206.09 52901.67 547.21 o 1 2 4 39843.25 41118.26 306.12 o 2 2 4 34434.92 34904.67 318.14 o -2 3 4 6641.97 6861.73 92.60 o -1 3 4 13359.37 13593.80 142.89 o 0 3 4 557.02 584.19 14.55 o 1 3 4 13376.96 13278.03 136.51 o 2 3 4 6870.38 6995.70 71.47 o 3 3 4 57408.69 58042.61 630.25 o -3 4 4 5390.50 5574.60 98.71 o -2 4 4 1655.14 1703.63 30.68 o -1 4 4 47853.36 46403.15 551.61 o 0 4 4 12.26 44.40 7.28 o 1 4 4 48220.79 47298.24 504.89 o 2 4 4 1650.29 1765.34 28.09 o 3 4 4 5368.50 5684.28 93.13 o 4 4 4 2117.50 2320.82 59.11 o -4 5 4 3471.61 3664.93 64.13 o -3 5 4 14258.59 14487.85 126.59 o -2 5 4 1865.02 1833.76 48.12 o -1 5 4 4088.26 3959.78 42.39 o 0 5 4 709.94 688.32 17.03 o 1 5 4 4256.50 4017.18 85.61 o 2 5 4 1896.28 1827.70 50.93 o 3 5 4 14226.72 14040.27 136.94 o 4 5 4 3350.27 3603.32 77.98 o 5 5 4 8377.21 8102.97 93.13 o -5 6 4 2265.55 2167.04 57.58 o -4 6 4 473.06 517.43 29.67 o -3 6 4 912.40 831.82 26.80 o -2 6 4 5465.52 5579.58 96.79 o -1 6 4 12231.49 11518.82 125.70 o 0 6 4 15377.18 15021.10 173.54 o 1 6 4 12229.02 11410.91 116.24 o 2 6 4 5745.92 5760.90 71.95 o 3 6 4 986.36 880.72 27.40 o 4 6 4 472.14 512.57 24.76 o 5 6 4 2197.72 2117.45 57.06 o 6 6 4 1393.99 1783.33 170.31 o -6 7 4 4167.63 4252.42 89.38 o -5 7 4 261.57 253.42 30.97 o -4 7 4 6838.54 6922.67 90.71 o -3 7 4 1836.38 1809.38 45.99 o -2 7 4 4953.36 4759.81 91.19 o -1 7 4 1550.68 1440.67 39.83 o 0 7 4 746.03 1080.04 97.93 o 1 7 4 1529.81 1465.45 57.45 o 2 7 4 5040.56 4828.92 76.73 o 3 7 4 1814.08 1738.03 46.91 o 4 7 4 6708.88 6777.12 89.95 o 5 7 4 267.31 286.58 36.86 o 6 7 4 4136.14 3981.27 76.23 o 7 7 4 42.20 67.40 26.41 o -7 8 4 122.58 249.54 40.51 o -6 8 4 1013.56 1148.04 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