# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 040306A in I4(1)/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 545.17 _exptl_crystal_F_000 3024.00 _reflns_d_resolution_high 0.7968 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 13.5857 _cell_length_b 13.5857 _cell_length_c 32.6049 _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 0 2 0 82609.41 93438.22 3312.26 o 2 2 0 10295.21 10160.58 264.51 o -2 4 0 29363.19 30950.40 331.36 o 0 4 0 5999.66 3760.88 155.45 o 2 4 0 69298.43 72764.45 860.79 o 4 4 0 37150.53 35544.32 480.14 o -4 6 0 1899.03 1532.13 123.01 o -2 6 0 332.83 545.06 77.61 o 0 6 0 148.22 370.86 81.93 o 2 6 0 113787.36 102545.81 1893.39 o 4 6 0 235004.59 234710.67 4029.13 o 6 6 0 19354.13 20011.24 341.53 o -6 8 0 2176.48 1163.43 145.64 o -4 8 0 32493.02 34417.89 487.98 o -2 8 0 27159.27 25532.49 342.57 o 0 8 0 28463.18 26433.29 347.67 o 2 8 0 448.86 571.16 107.87 o 4 8 0 43164.21 42383.46 567.78 o 6 8 0 3414.00 2656.74 207.25 o 8 8 0 58.76 -48.46 125.25 o -8 10 0 11193.62 11299.51 316.99 o -6 10 0 1875.89 1986.44 174.00 o -4 10 0 17933.49 19034.62 453.67 o -2 10 0 53938.19 52738.58 607.75 o 0 10 0 9292.42 9649.79 220.81 o 2 10 0 110.64 15.12 106.46 o 4 10 0 10922.58 11235.55 283.40 o 6 10 0 19419.53 20687.94 396.97 o 8 10 0 1479.78 1590.96 165.64 o 10 10 0 11572.95 11156.46 369.69 o -10 12 0 5442.51 5093.72 441.12 o -8 12 0 9516.05 9167.70 345.74 o -6 12 0 5097.03 4164.72 311.32 o -4 12 0 998.13 1180.57 159.30 o -2 12 0 10447.79 10127.73 276.46 o 0 12 0 14298.73 13474.17 279.19 o 2 12 0 53.55 -53.88 119.99 o 4 12 0 1479.96 1753.24 162.40 o 6 12 0 18035.50 17893.64 872.17 o 8 12 0 1874.84 1697.94 179.49 o 10 12 0 845.79 767.68 233.57 o -8 14 0 4689.88 4352.07 394.95 o -6 14 0 7544.26 7092.48 422.46 o -4 14 0 55.03 11.42 174.16 o -2 14 0 3047.44 2825.48 176.83 o 0 14 0 12986.24 12259.89 288.14 o 2 14 0 263.54 351.27 123.35 o 4 14 0 1239.22 1362.25 187.45 o 6 14 0 6438.54 6777.23 273.98 o 8 14 0 3855.45 4427.17 266.66 o -4 16 0 303.72 652.08 330.67 o -2 16 0 609.14 -25.23 212.69 o 0 16 0 3229.19 3447.44 189.18 o 2 16 0 7460.58 7949.09 258.20 o 4 16 0 631.15 1055.98 159.34 o 0 1 1 35018.79 182.15 48.21 o -1 2 1 69.66 176.23 33.20 o 1 2 1 2016.12 2478.47 64.44 o -2 3 1 11558.22 11783.57 122.94 o 0 3 1 834.65 1536.50 82.00 o 2 3 1 15.53 -40.58 51.74 o -3 4 1 5012.73 5270.35 99.13 o -1 4 1 38351.07 36077.52 260.24 o 1 4 1 27239.66 32179.14 269.74 o 3 4 1 22332.51 22304.80 215.43 o -4 5 1 2223.11 1906.35 79.98 o -2 5 1 8690.93 9736.76 116.55 o 0 5 1 22102.57 20583.15 180.41 o 2 5 1 19154.45 21080.18 245.04 o 4 5 1 1082.05 1576.67 75.94 o -5 6 1 32.77 -26.45 71.50 o -3 6 1 1964.16 2226.36 80.00 o -1 6 1 5963.30 6663.49 102.38 o 1 6 1 2236.46 1659.44 78.51 o 3 6 1 20952.86 18986.32 214.44 o 5 6 1 401.73 755.84 81.03 o -6 7 1 6045.01 5151.18 165.48 o -4 7 1 1412.09 1440.17 87.74 o -2 7 1 1271.85 1777.40 84.91 o 0 7 1 1310.22 1958.06 72.12 o 2 7 1 2084.26 2422.08 91.47 o 4 7 1 1409.94 1272.23 90.53 o 6 7 1 16842.26 15654.52 218.62 o -7 8 1 3359.02 3689.64 130.67 o -5 8 1 0.67 39.00 87.42 o -3 8 1 499.91 313.53 78.42 o -1 8 1 126.73 45.64 60.84 o 1 8 1 3443.55 3278.02 91.83 o 3 8 1 8273.73 8325.47 154.56 o 5 8 1 23.25 -2.96 88.36 o 7 8 1 143.78 248.45 96.73 o -8 9 1 4935.83 4856.37 150.99 o -6 9 1 5169.19 4575.33 146.45 o -4 9 1 5820.27 5276.91 141.26 o -2 9 1 1441.31 1482.13 82.80 o 0 9 1 271.40 145.04 67.05 o 2 9 1 1518.44 1459.64 96.41 o 4 9 1 1798.91 1797.35 141.42 o 6 9 1 2832.29 3218.93 130.17 o 8 9 1 513.71 352.11 97.93 o -9 10 1 1218.12 1334.22 168.94 o -7 10 1 3929.64 3699.61 136.20 o -5 10 1 0.51 58.25 97.47 o -3 10 1 1232.90 1309.08 100.70 o -1 10 1 1336.23 1216.09 85.64 o 1 10 1 7844.63 7677.88 141.96 o 3 10 1 23.14 40.23 84.22 o 5 10 1 10337.88 10781.53 199.26 o 7 10 1 5.87 84.09 91.22 o 9 10 1 205.89 170.44 102.69 o -10 11 1 1354.17 1623.06 144.73 o -8 11 1 1209.09 1208.31 144.12 o -6 11 1 1106.79 1095.97 111.04 o -4 11 1 2.45 -62.49 93.63 o -2 11 1 120.06 151.18 75.22 o 0 11 1 201.96 239.57 74.24 o 2 11 1 619.95 578.40 84.89 o 4 11 1 10389.09 9405.71 190.80 o 6 11 1 138.84 192.09 103.64 o 8 11 1 3868.64 3782.30 146.64 o 10 11 1 1149.01 1293.22 141.46 o -11 12 1 1891.88 1980.31 277.56 o -9 12 1 17.05 105.66 119.12 o -7 12 1 40.01 7.91 110.99 o -5 12 1 5858.06 6696.63 217.65 o -3 12 1 12362.63 12409.27 210.20 o -1 12 1 122.87 71.46 76.18 o 1 12 1 4030.38 3518.07 113.67 o 3 12 1 2190.65 2028.75 101.12 o 5 12 1 7.44 129.99 125.20 o 7 12 1 313.76 168.10 105.42 o 9 12 1 456.56 944.31 139.37 o 11 12 1 514.96 601.05 161.76 o -10 13 1 933.81 885.80 211.57 o -8 13 1 106.29 252.60 123.75 o -6 13 1 433.13 239.76 115.50 o -4 13 1 156.23 59.11 102.69 o -2 13 1 2.37 26.59 81.93 o 0 13 1 46.14 88.94 75.66 o 2 13 1 2204.04 2096.71 103.11 o 4 13 1 2401.81 2013.66 135.61 o 6 13 1 52.68 163.89 103.21 o 8 13 1 1920.49 1761.64 137.03 o 10 13 1 298.16 238.28 150.42 o -9 14 1 717.18 984.20 217.85 o -7 14 1 354.70 334.54 141.15 o -5 14 1 66.31 146.58 177.34 o -3 14 1 425.02 406.97 141.50 o -1 14 1 3411.40 3038.55 125.95 o 1 14 1 7.35 59.82 80.94 o 3 14 1 66.21 94.88 88.31 o 5 14 1 1605.89 1523.21 116.14 o 7 14 1 0.91 112.95 128.01 o 9 14 1 2.11 -18.47 200.36 o -6 15 1 25.39 354.37 210.51 o -4 15 1 433.35 544.40 133.60 o -2 15 1 2345.96 2610.32 144.34 o 0 15 1 1007.20 1070.21 133.95 o 2 15 1 1137.67 918.21 98.27 o 4 15 1 28.96 -70.17 117.29 o 6 15 1 684.81 619.26 152.26 o -5 16 1 1360.87 1636.02 233.91 o -3 16 1 58.18 262.80 160.91 o -1 16 1 376.59 272.87 127.25 o 1 16 1 270.91 398.70 99.08 o 3 16 1 8.05 239.06 113.03 o 5 16 1 682.44 969.91 234.26 o 0 17 1 110.64 385.16 213.72 o 1 1 2 90382.30 87716.66 1169.02 o 0 2 2 4075.82 3729.10 55.71 o 2 2 2 43442.44 46280.66 440.87 o -1 3 2 193265.94 192688.06 1140.41 o 1 3 2 7217.22 7710.18 99.83 o 3 3 2 24294.46 26017.08 230.38 o -2 4 2 2753.35 3196.08 74.05 o 0 4 2 43.57 -51.86 51.86 o 2 4 2 34838.40 36733.07 359.08 o 4 4 2 13789.79 15388.57 175.22 o -3 5 2 13182.20 14114.02 156.99 o -1 5 2 8753.23 7374.42 101.64 o 1 5 2 113750.53 118971.41 842.27 o 3 5 2 19784.09 24979.85 274.49 o 5 5 2 20836.91 23192.35 245.47 o -4 6 2 22277.77 18357.85 220.51 o -2 6 2 1662.18 1337.49 64.46 o 0 6 2 20240.05 22053.20 222.21 o 2 6 2 19070.45 17165.65 196.81 o 4 6 2 136.83 319.84 104.42 o 6 6 2 387.45 239.41 78.56 o -5 7 2 1650.21 829.42 87.01 o -3 7 2 43.71 73.74 79.84 o -1 7 2 2411.54 3582.84 87.32 o 1 7 2 47626.45 52384.04 412.66 o 3 7 2 12586.41 13029.51 201.50 o 5 7 2 40212.36 40022.63 380.19 o 7 7 2 12599.84 11974.28 196.96 o -6 8 2 188.32 252.31 90.30 o -4 8 2 4299.14 3958.80 119.73 o -2 8 2 2941.00 3359.09 87.94 o 0 8 2 5008.73 5222.64 106.09 o 2 8 2 5130.85 5461.33 126.46 o 4 8 2 4197.31 3786.40 119.86 o 6 8 2 501.95 508.80 103.74 o 8 8 2 249.29 132.56 95.68 o -7 9 2 304.82 307.86 97.00 o -5 9 2 24686.18 23537.16 435.07 o -3 9 2 27085.40 26650.86 280.06 o -1 9 2 10573.99 10405.59 153.52 o 1 9 2 33788.73 33615.89 303.46 o 3 9 2 25646.33 23681.18 279.30 o 5 9 2 8026.34 8409.76 171.57 o 7 9 2 3605.56 3871.27 138.99 o 9 9 2 2825.67 2777.83 131.35 o -8 10 2 41.12 374.97 132.47 o -6 10 2 902.61 1016.35 136.35 o -4 10 2 617.74 537.75 104.34 o -2 10 2 12197.05 12573.10 216.61 o 0 10 2 21.04 -64.17 68.95 o 2 10 2 2924.98 2876.31 141.30 o 4 10 2 839.08 947.70 96.64 o 6 10 2 59.68 95.87 94.13 o 8 10 2 82.77 77.38 94.02 o 10 10 2 29.69 372.43 117.85 o -9 11 2 5085.08 5092.49 175.78 o -7 11 2 45.48 -93.17 134.31 o -5 11 2 22240.78 22845.25 370.39 o -3 11 2 14439.86 14625.24 218.95 o -1 11 2 9311.30 8918.81 156.58 o 1 11 2 6912.20 6631.86 139.28 o 3 11 2 3275.38 3580.84 124.16 o 5 11 2 6803.08 7037.55 198.82 o 7 11 2 6828.43 7016.61 177.85 o 9 11 2 10001.57 10487.31 332.13 o 11 11 2 2677.28 3083.49 334.77 o -10 12 2 152.83 520.11 155.36 o -8 12 2 949.75 1197.15 125.35 o -6 12 2 44.62 -41.80 100.78 o -4 12 2 350.53 206.21 101.20 o -2 12 2 978.37 1027.98 91.41 o 0 12 2 692.73 714.13 84.36 o 2 12 2 1285.52 1237.93 90.02 o 4 12 2 564.07 524.02 101.31 o 6 12 2 188.75 314.73 100.32 o 8 12 2 0.03 -15.78 108.87 o 10 12 2 328.16 347.44 265.31 o -9 13 2 7647.60 7835.68 446.67 o -7 13 2 4201.50 4466.95 171.12 o -5 13 2 4877.59 4799.85 170.18 o -3 13 2 1529.08 1486.21 113.52 o -1 13 2 1696.15 1485.89 91.77 o 1 13 2 1488.48 1596.32 96.38 o 3 13 2 128.09 126.58 81.90 o 5 13 2 6323.52 6058.06 172.04 o 7 13 2 5386.35 5468.95 253.98 o 9 13 2 4379.38 4081.70 222.36 o -8 14 2 130.75 419.23 167.36 o -6 14 2 12.74 454.03 131.17 o -4 14 2 337.28 171.56 116.00 o -2 14 2 65.69 26.59 92.14 o 0 14 2 1454.07 1857.71 105.41 o 2 14 2 85.25 113.16 85.30 o 4 14 2 234.22 406.47 93.41 o 6 14 2 0.16 25.32 156.95 o 8 14 2 771.32 1073.25 176.60 o -7 15 2 2579.88 2671.97 249.88 o -5 15 2 219.01 382.99 365.75 o -3 15 2 885.16 872.13 137.89 o -1 15 2 5069.57 5815.83 166.06 o 1 15 2 5660.01 5748.01 153.51 o 3 15 2 3809.50 3468.76 141.67 o 5 15 2 1964.22 1920.97 146.23 o 7 15 2 192.25 402.23 221.86 o -4 16 2 66.83 375.99 217.54 o -2 16 2 229.05 272.89 127.81 o 0 16 2 333.18 432.93 122.45 o 2 16 2 1381.61 1346.19 113.72 o 4 16 2 705.69 1011.17 131.09 o 0 1 3 2278.03 2204.54 159.46 o -1 2 3 4780.63 4593.27 60.55 o 1 2 3 54485.95 59093.85 477.44 o -2 3 3 7870.94 8350.06 100.15 o 0 3 3 122863.91 123598.92 791.76 o 2 3 3 69665.30 75809.14 777.13 o -3 4 3 13565.57 12781.20 140.89 o -1 4 3 773.55 676.95 75.05 o 1 4 3 9626.78 9369.06 120.22 o 3 4 3 33258.50 35070.25 469.08 o -4 5 3 1864.83 2348.85 85.70 o -2 5 3 6098.24 5816.27 95.42 o 0 5 3 5625.65 4687.60 109.66 o 2 5 3 19.56 96.98 53.92 o 4 5 3 28285.21 26763.63 260.74 o -5 6 3 10474.97 9428.34 155.62 o -3 6 3 16383.42 14444.46 169.13 o -1 6 3 7685.25 8412.68 112.87 o 1 6 3 6522.67 6178.53 106.97 o 3 6 3 14086.15 13451.08 174.48 o 5 6 3 1892.50 2032.01 93.14 o -6 7 3 269.98 208.38 87.46 o -4 7 3 5024.84 6115.27 129.16 o -2 7 3 1390.08 1542.14 74.49 o 0 7 3 1311.44 1240.48 66.50 o 2 7 3 18106.58 16448.00 202.18 o 4 7 3 2543.19 2803.63 100.79 o 6 7 3 516.24 461.16 87.27 o -7 8 3 583.18 420.19 93.75 o -5 8 3 42.53 109.22 84.70 o -3 8 3 7881.56 7459.77 150.94 o -1 8 3 4988.41 5541.12 108.59 o 1 8 3 15416.69 15686.45 192.37 o 3 8 3 2460.58 2063.75 94.19 o 5 8 3 9621.49 9269.73 170.57 o 7 8 3 607.36 815.60 116.86 o -8 9 3 724.83 839.05 100.18 o -6 9 3 871.06 656.14 101.13 o -4 9 3 8139.41 8132.79 167.57 o -2 9 3 173.59 106.97 70.55 o 0 9 3 419.42 228.11 67.99 o 2 9 3 359.70 121.35 106.22 o 4 9 3 1057.91 1099.73 95.51 o 6 9 3 437.11 541.20 100.34 o 8 9 3 3836.25 4029.94 142.68 o -9 10 3 182.16 237.02 126.33 o -7 10 3 72.77 -24.32 101.69 o -5 10 3 1963.32 1840.62 119.19 o -3 10 3 15103.83 14598.09 209.46 o -1 10 3 17629.72 16579.89 314.06 o 1 10 3 2627.73 2652.69 99.08 o 3 10 3 3247.28 2870.40 120.18 o 5 10 3 3026.04 2976.69 125.43 o 7 10 3 13.21 -95.80 95.80 o 9 10 3 475.54 578.73 114.56 o -10 11 3 97.69 -65.06 130.34 o -8 11 3 0.35 -4.82 102.51 o -6 11 3 793.65 870.04 114.48 o -4 11 3 5008.12 4517.33 139.85 o -2 11 3 1627.82 1476.31 94.57 o 0 11 3 8.33 -76.61 76.61 o 2 11 3 588.30 541.03 84.49 o 4 11 3 579.06 695.65 116.29 o 6 11 3 276.32 324.01 95.25 o 8 11 3 15.88 3.21 141.55 o 10 11 3 197.18 230.61 159.11 o -11 12 3 1.84 -101.52 143.78 o -9 12 3 28.99 136.18 189.77 o -7 12 3 491.62 343.92 106.41 o -5 12 3 1744.21 1517.00 124.64 o -3 12 3 3898.97 3270.32 117.73 o -1 12 3 3468.66 3539.09 114.85 o 1 12 3 244.37 181.71 78.52 o 3 12 3 878.40 943.02 95.10 o 5 12 3 36.55 38.92 161.83 o 7 12 3 1864.61 1989.18 131.24 o 9 12 3 412.80 383.52 138.16 o 11 12 3 7.06 -97.96 152.08 o -10 13 3 91.80 249.23 260.27 o -8 13 3 20.23 193.71 140.46 o -6 13 3 761.05 860.25 134.47 o -4 13 3 3026.94 2746.19 146.35 o -2 13 3 79.07 101.54 89.21 o 0 13 3 1083.06 891.83 87.11 o 2 13 3 3.63 90.68 83.72 o 4 13 3 339.17 348.65 96.31 o 6 13 3 233.73 414.20 137.24 o 8 13 3 32.64 70.94 132.50 o 10 13 3 630.35 321.47 157.01 o -9 14 3 160.27 442.91 167.84 o -7 14 3 1093.12 1457.93 524.04 o -5 14 3 15.67 23.21 161.65 o -3 14 3 6.20 -108.79 108.79 o -1 14 3 4590.90 4371.83 145.28 o 1 14 3 2801.33 2592.60 115.43 o 3 14 3 1.19 77.44 88.87 o 5 14 3 278.58 463.15 153.81 o 7 14 3 1935.03 2163.28 250.83 o 9 14 3 315.67 396.57 270.29 o -6 15 3 0.11 185.18 161.10 o -4 15 3 21.07 -36.67 139.07 o -2 15 3 137.42 178.66 133.53 o 0 15 3 93.02 39.60 92.24 o 2 15 3 25.56 1.30 107.18 o 4 15 3 11.10 105.26 120.18 o 6 15 3 61.93 226.64 241.31 o -5 16 3 138.03 196.02 173.64 o -3 16 3 105.34 65.08 318.10 o -1 16 3 3.99 -86.82 133.79 o 1 16 3 2881.29 2773.78 133.52 o 3 16 3 869.41 953.46 173.75 o 5 16 3 1295.19 1702.90 300.65 o 0 0 4 297208.09 256009.02 4216.15 o 1 1 4 44.55 -36.54 36.54 o 0 2 4 110405.09 114785.78 732.16 o 2 2 4 329.63 376.68 44.41 o -1 3 4 15103.33 16693.45 160.72 o 1 3 4 33866.24 35524.58 291.41 o 3 3 4 356.07 148.34 52.23 o -2 4 4 11895.97 13686.69 149.45 o 0 4 4 269.18 380.65 55.19 o 2 4 4 85164.84 83169.26 947.38 o 4 4 4 17449.68 17297.41 187.74 o -3 5 4 7128.44 8196.88 117.55 o -1 5 4 10792.18 12091.53 139.39 o 1 5 4 7144.48 6332.89 100.71 o 3 5 4 4914.69 4943.71 100.67 o 5 5 4 487.62 1318.25 79.05 o -4 6 4 5737.49 4062.84 99.51 o -2 6 4 1645.21 853.32 63.43 o 0 6 4 35619.94 40402.04 326.33 o 2 6 4 16493.42 16426.02 191.14 o 4 6 4 65784.55 70024.17 556.89 o 6 6 4 12342.76 12532.25 196.41 o -5 7 4 8082.73 8599.52 186.32 o -3 7 4 1764.53 1968.09 93.49 o -1 7 4 326.02 310.44 55.69 o 1 7 4 5016.37 6543.77 117.85 o 3 7 4 10592.21 9364.63 153.78 o 5 7 4 3386.61 3111.02 110.69 o 7 7 4 1229.35 1230.13 101.91 o -6 8 4 3472.68 3366.37 123.93 o -4 8 4 26438.60 27652.94 280.87 o 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