# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 312.90 _exptl_crystal_F_000 802.00 _reflns_d_resolution_high 0.8117 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5930 _cell_length_b 10.5890 _cell_length_c 10.8910 _cell_angle_alpha 79.150 _cell_angle_beta 85.854 _cell_angle_gamma 71.451 _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 0 0 7890.97 8977.18 88.01 o 2 0 0 2786.38 2962.19 29.52 o 3 0 0 2435.98 2686.36 28.14 o 4 0 0 64.42 119.46 11.26 o 5 0 0 2179.82 2231.37 31.22 o 6 0 0 15656.01 15967.11 109.72 o 7 0 0 2585.52 2376.30 54.53 o 8 0 0 18.50 14.90 27.50 o 9 0 0 4040.48 3519.44 123.22 o 10 0 0 7852.36 7803.60 196.23 o 11 0 0 42.63 11.90 33.11 o -10 1 0 940.82 834.53 75.31 o -9 1 0 606.89 599.59 63.21 o -8 1 0 47.33 49.01 31.10 o -7 1 0 415.36 448.17 48.61 o -6 1 0 23858.93 24546.55 151.63 o -5 1 0 1932.97 1864.26 44.54 o -4 1 0 24.56 32.85 8.00 o -3 1 0 72.97 91.45 15.03 o -2 1 0 27402.75 28690.96 146.74 o -1 1 0 60.55 -5.45 5.45 o 0 1 0 39837.63 35931.91 360.96 o 1 1 0 5431.72 5923.51 65.41 o 2 1 0 1241.78 1079.78 16.70 o 3 1 0 24654.69 24375.37 187.23 o 4 1 0 2302.85 1769.26 30.05 o 5 1 0 1941.99 2040.83 31.76 o 6 1 0 821.19 753.77 22.35 o 7 1 0 1278.24 1256.37 42.63 o 8 1 0 2549.08 2446.72 60.46 o 9 1 0 1461.46 1439.32 81.11 o 10 1 0 9887.60 9409.24 213.03 o 11 1 0 91.97 95.61 37.81 o -10 2 0 40.84 83.41 39.91 o -9 2 0 1267.16 1222.19 83.51 o -8 2 0 3697.96 3643.26 124.52 o -7 2 0 1531.57 1506.43 78.71 o -6 2 0 6187.60 5930.57 173.53 o -5 2 0 1423.99 1361.86 35.30 o -4 2 0 183.55 176.22 11.84 o -3 2 0 21611.14 22857.53 201.16 o -2 2 0 53644.09 53819.20 269.39 o -1 2 0 189.49 119.22 8.55 o 0 2 0 3104.89 3599.75 61.71 o 1 2 0 10321.22 10895.47 119.72 o 2 2 0 9173.92 9917.12 107.82 o 3 2 0 7541.21 7380.47 48.81 o 4 2 0 22870.50 22546.97 153.74 o 5 2 0 132.23 128.27 10.12 o 6 2 0 456.82 496.31 18.63 o 7 2 0 14161.96 14553.43 200.23 o 8 2 0 12449.83 12366.50 190.43 o 9 2 0 188.67 194.71 29.60 o 10 2 0 1381.34 1266.89 81.11 o 11 2 0 586.85 489.88 60.51 o -10 3 0 194.13 279.24 54.31 o -9 3 0 1991.77 2217.24 109.42 o -8 3 0 9989.64 10101.65 214.63 o -7 3 0 267.96 192.33 40.51 o -6 3 0 12.76 26.89 16.07 o -5 3 0 2949.04 2718.77 81.26 o -4 3 0 2566.34 2387.89 35.97 o -3 3 0 8826.40 9386.11 74.00 o -2 3 0 43496.19 44843.58 230.60 o -1 3 0 272.58 210.88 28.00 o 0 3 0 1996.93 2183.63 56.41 o 1 3 0 40186.52 39104.00 361.16 o 2 3 0 22352.53 21578.71 217.43 o 3 3 0 3177.32 2951.08 42.04 o 4 3 0 1604.63 1590.28 31.22 o 5 3 0 1041.41 963.97 18.66 o 6 3 0 3.40 5.40 7.17 o 7 3 0 12358.16 12816.76 193.23 o 8 3 0 16151.24 16206.49 231.64 o 9 3 0 234.90 254.74 39.31 o 11 3 0 6841.11 6851.45 190.53 o -9 4 0 246.78 329.55 57.01 o -8 4 0 4451.79 4062.12 140.62 o -7 4 0 18.85 28.30 30.70 o -6 4 0 29.07 33.52 24.05 o -5 4 0 7028.55 7132.50 215.13 o -4 4 0 14730.63 14891.78 110.10 o -3 4 0 214.21 176.70 26.10 o -2 4 0 3477.71 4087.58 67.63 o -1 4 0 2841.98 2990.23 84.96 o 0 4 0 86.60 139.12 22.20 o 1 4 0 5258.81 4393.17 86.51 o 2 4 0 15339.20 13079.41 163.53 o 3 4 0 95.83 38.31 14.30 o 4 4 0 2517.07 2436.80 44.18 o 5 4 0 20283.95 20238.42 160.65 o 6 4 0 1442.73 1473.38 37.21 o 7 4 0 253.53 253.24 35.71 o 8 4 0 3545.45 3436.23 104.92 o 9 4 0 1480.25 1397.71 71.71 o 10 4 0 1033.04 1077.27 68.51 o -8 5 0 431.20 446.27 59.51 o -7 5 0 367.85 313.75 51.61 o -6 5 0 401.68 402.03 50.81 o -5 5 0 1681.14 1823.48 55.74 o -4 5 0 10576.48 10649.21 132.65 o -3 5 0 907.85 1013.50 110.52 o -2 5 0 2345.86 2239.15 90.36 o -1 5 0 31369.82 31943.63 280.29 o 0 5 0 677.53 722.91 46.31 o 1 5 0 333.73 309.95 30.00 o 2 5 0 2.72 20.00 17.70 o 3 5 0 5798.20 5960.01 108.22 o 4 5 0 1813.93 1631.05 53.91 o 5 5 0 28000.82 27924.84 216.70 o 6 5 0 14109.53 14902.31 141.34 o 7 5 0 2581.08 2641.71 93.31 o 8 5 0 1604.79 1505.33 75.51 o 9 5 0 7011.88 7466.94 169.53 o 10 5 0 11.86 15.90 29.00 o -8 6 0 403.04 360.16 60.81 o -7 6 0 4591.01 4570.70 152.72 o -6 6 0 542.60 544.15 44.96 o -5 6 0 246.45 254.28 29.10 o -4 6 0 867.10 921.80 76.86 o -3 6 0 1133.20 1059.28 47.96 o -2 6 0 566.68 579.68 35.91 o -1 6 0 28766.81 30597.29 365.26 o 0 6 0 7372.60 7504.45 146.12 o 1 6 0 3542.13 3566.85 96.81 o 2 6 0 688.97 640.80 43.51 o 3 6 0 5508.21 5460.54 112.72 o 4 6 0 418.61 408.06 36.81 o 5 6 0 3142.26 2985.45 75.66 o 6 6 0 4759.72 5051.66 80.82 o 7 6 0 1072.85 1197.98 67.81 o 8 6 0 2447.72 2499.08 97.61 o 9 6 0 14234.03 15350.65 259.84 o 10 6 0 327.25 271.74 47.21 o 11 6 0 280.25 307.45 52.91 o -7 7 0 2497.40 2445.77 120.72 o -6 7 0 1217.88 1175.50 55.07 o -5 7 0 288.08 297.62 33.20 o -4 7 0 681.31 609.24 40.38 o -3 7 0 7148.79 7541.16 120.54 o -2 7 0 31.05 33.11 29.80 o -1 7 0 283.96 262.54 42.91 o 0 7 0 3360.80 3283.80 105.72 o 1 7 0 2119.54 2050.81 82.41 o 2 7 0 3629.08 3478.63 100.92 o 3 7 0 15662.77 15412.66 225.63 o 4 7 0 107.84 71.41 28.10 o 5 7 0 1302.46 1289.61 63.31 o 6 7 0 1614.34 1708.25 52.93 o 7 7 0 5801.42 5642.67 146.62 o 8 7 0 111.56 123.72 36.71 o 9 7 0 6521.13 6879.05 175.03 o 10 7 0 7.05 31.00 33.51 o 11 7 0 1693.50 1843.78 103.02 o -6 8 0 692.60 707.54 86.31 o -5 8 0 1019.62 1066.90 131.67 o -4 8 0 1634.63 1603.17 103.32 o -3 8 0 8343.46 8977.48 199.43 o -2 8 0 331.50 270.44 45.81 o -1 8 0 1970.47 2059.12 91.61 o 0 8 0 1472.78 1528.03 83.01 o 1 8 0 3349.28 3306.11 108.52 o 2 8 0 2.33 25.00 31.30 o 3 8 0 9606.21 9500.96 180.93 o 4 8 0 16.74 -4.00 27.00 o 5 8 0 3142.18 3146.28 72.88 o 6 8 0 4283.01 4245.79 88.91 o 7 8 0 9660.05 9102.20 195.43 o 8 8 0 114.26 82.91 34.51 o 9 8 0 12.48 3.30 31.80 o 10 8 0 673.80 690.01 69.51 o 11 8 0 729.63 888.64 79.81 o -5 9 0 209.90 151.97 32.40 o -4 9 0 187.05 155.62 44.41 o -3 9 0 5188.67 5694.57 167.93 o -2 9 0 495.79 502.28 58.31 o -1 9 0 1835.01 1805.38 93.41 o 0 9 0 1475.20 1638.25 86.71 o 1 9 0 5893.70 6232.26 160.22 o 2 9 0 1225.22 1154.38 70.61 o 3 9 0 155.36 159.32 37.91 o 4 9 0 254.11 253.24 42.21 o 5 9 0 1082.91 1037.55 48.09 o 6 9 0 773.24 784.66 43.67 o 7 9 0 6521.23 6485.59 170.03 o 8 9 0 414.52 408.96 55.11 o 9 9 0 1585.49 1712.86 98.12 o 10 9 0 4143.67 4460.08 157.02 o -4 10 0 309.52 287.64 53.91 o -3 10 0 258.62 249.94 51.61 o -2 10 0 12.74 53.01 38.41 o -1 10 0 638.59 753.62 67.11 o 0 10 0 474.87 415.46 54.81 o 1 10 0 2285.13 2413.77 109.52 o 2 10 0 1136.58 1235.29 77.31 o 3 10 0 1390.98 1263.89 79.21 o 4 10 0 3910.66 3705.57 123.02 o 5 10 0 3147.26 3086.03 192.63 o 6 10 0 537.97 670.69 43.46 o 7 10 0 339.67 255.64 47.61 o 8 10 0 1063.53 1106.47 81.31 o 9 10 0 934.20 980.75 82.41 o -2 11 0 1439.36 1367.21 93.81 o -1 11 0 618.59 595.19 66.21 o 0 11 0 1771.37 1709.16 99.02 o 1 11 0 151.16 190.73 47.41 o 2 11 0 366.34 394.06 57.51 o 3 11 0 429.53 406.06 57.31 o 4 11 0 1827.03 1959.00 100.22 o 5 11 0 3974.97 4323.30 156.97 o 6 11 0 1093.93 1196.17 57.38 o 7 11 0 1242.12 1443.12 91.41 o 8 11 0 2304.75 2496.48 119.22 o 0 12 0 1748.93 1917.49 108.12 o 1 12 0 726.68 706.41 73.81 o 2 12 0 1261.72 1275.00 88.81 o 3 12 0 16.23 59.11 40.31 o 4 12 0 43.02 37.87 23.40 o 5 12 0 998.44 1056.87 56.78 o 6 12 0 304.15 374.75 41.01 o 7 12 0 1012.07 860.93 77.61 o -6 -12 1 231.35 301.95 53.61 o -5 -12 1 133.31 115.18 29.37 o -4 -12 1 4.81 17.37 22.54 o -3 -12 1 66.91 91.91 41.31 o -2 -12 1 579.06 636.10 68.01 o -1 -12 1 329.81 300.05 54.41 o -8 -11 1 1621.94 1362.31 93.21 o -7 -11 1 10.71 -28.50 28.50 o -6 -11 1 3.82 26.80 31.30 o -5 -11 1 1016.57 1051.73 54.27 o -4 -11 1 12.62 22.46 21.33 o -3 -11 1 2087.63 2092.81 69.56 o -2 -11 1 3.69 18.40 33.71 o -1 -11 1 232.79 258.74 50.01 o 0 -11 1 522.54 556.79 63.11 o 1 -11 1 0.44 13.60 30.30 o 2 -11 1 577.83 631.30 69.01 o -9 -10 1 1220.77 1097.17 85.91 o -8 -10 1 443.81 367.86 54.81 o -7 -10 1 10.19 27.10 31.30 o -6 -10 1 564.09 564.49 59.81 o -5 -10 1 251.13 176.98 28.50 o -4 -10 1 937.49 961.97 113.02 o -3 -10 1 1466.80 1363.91 81.81 o -2 -10 1 182.53 176.73 42.71 o -1 -10 1 534.35 638.10 62.71 o 0 -10 1 1018.38 1000.25 73.91 o 1 -10 1 1272.02 1307.90 86.31 o 2 -10 1 300.96 349.45 53.81 o 3 -10 1 89.20 85.41 39.91 o -10 -9 1 2523.61 2674.51 125.52 o -9 -9 1 6.95 43.81 34.81 o -8 -9 1 5.38 29.80 35.01 o -7 -9 1 2015.52 1994.41 96.01 o -6 -9 1 124.76 153.12 38.41 o -5 -9 1 2355.95 2217.13 66.41 o -4 -9 1 523.83 540.02 35.64 o -3 -9 1 0.25 -24.80 24.80 o -2 -9 1 997.15 978.75 70.41 o -1 -9 1 2535.69 2450.38 100.42 o 0 -9 1 185.96 223.73 43.61 o 1 -9 1 2330.63 2477.38 107.02 o 2 -9 1 42.86 24.10 33.01 o 3 -9 1 597.41 589.89 63.61 o 4 -9 1 919.52 1059.46 79.81 o 5 -9 1 9.59 41.15 29.50 o -10 -8 1 1970.51 2041.21 108.52 o -9 -8 1 383.21 438.97 57.91 o -8 -8 1 677.64 696.91 64.41 o -7 -8 1 1335.54 1355.71 79.41 o -6 -8 1 1237.48 1265.59 71.71 o -5 -8 1 1460.42 1374.36 49.80 o -4 -8 1 20.67 3.32 17.58 o -3 -8 1 578.55 599.99 53.31 o -2 -8 1 7262.60 7196.10 159.12 o -1 -8 1 3.20 12.20 27.90 o 0 -8 1 2291.40 2240.24 94.01 o 1 -8 1 0.10 -3.70 24.40 o 2 -8 1 191.41 242.34 41.81 o 3 -8 1 2346.09 2362.06 104.52 o 4 -8 1 2067.64 2124.25 72.93 o 5 -8 1 870.31 883.68 52.06 o 6 -8 1 30.77 71.50 25.54 o -11 -7 1 53.76 83.51 42.81 o -10 -7 1 255.31 229.14 48.81 o -9 -7 1 161.24 158.92 41.71 o -8 -7 1 1383.12 1414.02 80.71 o -7 -7 1 180.45 252.04 43.11 o -6 -7 1 2294.59 2106.92 88.11 o -5 -7 1 514.39 445.59 29.68 o -4 -7 1 748.39 763.34 37.33 o -3 -7 1 4685.34 4584.70 112.72 o -2 -7 1 1358.41 1228.09 66.11 o -1 -7 1 948.14 1011.86 66.31 o 0 -7 1 109.56 89.81 34.21 o 1 -7 1 0.20 -5.00 27.70 o 2 -7 1 881.64 908.54 66.81 o 3 -7 1 2875.05 2836.29 75.27 o 4 -7 1 25.01 29.01 22.07 o 5 -7 1 678.71 680.35 45.71 o 6 -7 1 157.98 181.14 29.59 o 7 -7 1 130.15 204.83 52.81 o -11 -6 1 273.59 262.34 50.91 o -10 -6 1 346.35 365.16 53.01 o -9 -6 1 4932.61 4844.64 144.32 o -8 -6 1 0.86 22.20 29.40 o -7 -6 1 428.17 436.97 49.21 o -6 -6 1 356.61 285.44 39.61 o -5 -6 1 121.06 125.07 24.55 o -4 -6 1 6510.70 6656.49 91.42 o -3 -6 1 3634.48 3576.05 64.76 o -2 -6 1 5112.11 5399.53 115.72 o -1 -6 1 284.25 254.34 34.21 o 0 -6 1 2114.34 2201.44 79.31 o 1 -6 1 5406.33 5326.22 126.32 o 2 -6 1 5453.33 5555.98 94.23 o 3 -6 1 6.54 25.40 20.27 o 4 -6 1 180.32 204.22 27.61 o 5 -6 1 286.90 169.30 36.61 o 6 -6 1 913.82 862.58 76.41 o 7 -6 1 1111.06 972.65 79.91 o 8 -6 1 435.71 564.79 70.31 o -11 -5 1 131.34 115.92 40.51 o -10 -5 1 1923.22 2030.51 95.71 o -9 -5 1 2455.35 2702.21 103.52 o -8 -5 1 2500.20 2545.59 97.01 o -7 -5 1 6.79 22.80 29.20 o -6 -5 1 27.74 8.20 25.70 o -5 -5 1 4700.87 4570.77 68.72 o -4 -5 1 3214.09 2939.39 66.86 o -3 -5 1 117.91 112.60 15.12 o -2 -5 1 1435.27 1269.99 51.51 o -1 -5 1 1095.03 944.64 47.51 o 0 -5 1 296.71 253.34 31.10 o 1 -5 1 18117.42 18189.09 241.94 o 2 -5 1 89.68 119.63 19.92 o 3 -5 1 598.48 590.23 35.16 o 4 -5 1 34.19 16.72 17.78 o 5 -5 1 458.44 457.92 33.34 o 6 -5 1 2861.26 2958.33 73.15 o 7 -5 1 900.03 919.94 75.11 o 8 -5 1 1.13 21.30 35.51 o -11 -4 1 3215.78 3185.99 117.42 o -10 -4 1 84.70 103.52 36.01 o -9 -4 1 348.74 306.35 43.61 o -8 -4 1 419.59 326.85 42.61 o -7 -4 1 179.90 158.42 34.61 o -6 -4 1 730.78 708.01 50.51 o -5 -4 1 20022.60 19885.66 158.64 o -4 -4 1 1223.49 1194.87 32.03 o -3 -4 1 2.64 -3.79 8.98 o -2 -4 1 1773.54 1739.55 36.95 o -1 -4 1 688.61 656.00 37.71 o 0 -4 1 4604.07 4775.13 95.81 o 1 -4 1 10111.58 10001.91 109.67 o 2 -4 1 1051.57 1148.75 56.21 o 3 -4 1 232.11 237.85 23.03 o 4 -4 1 350.46 352.43 39.36 o 5 -4 1 1676.49 1573.24 49.88 o 6 -4 1 5432.26 5116.88 89.59 o 7 -4 1 25.88 62.31 36.11 o 8 -4 1 108.82 158.22 46.81 o 9 -4 1 317.39 289.44 56.11 o -11 -3 1 7710.34 7167.00 195.63 o -10 -3 1 668.33 650.10 55.61 o -9 -3 1 5.98 4.50 24.60 o -8 -3 1 62.72 50.71 28.10 o -7 -3 1 1315.80 1240.39 63.01 o -6 -3 1 2496.98 2529.09 79.41 o -5 -3 1 6967.67 6474.86 67.18 o -4 -3 1 2760.80 2790.48 41.46 o -3 -3 1 774.58 922.13 24.99 o -2 -3 1 1885.77 2427.35 38.89 o -1 -3 1 23053.83 22044.68 227.33 o 0 -3 1 1297.87 1165.48 43.61 o 1 -3 1 75.64 56.58 36.61 o 2 -3 1 780.68 650.32 27.64 o 3 -3 1 850.41 852.60 24.15 o 4 -3 1 3209.42 3163.21 38.42 o 5 -3 1 5892.79 5714.05 85.22 o 6 -3 1 39.30 55.18 18.22 o 7 -3 1 319.31 248.84 42.31 o 8 -3 1 4062.26 3772.38 131.52 o 9 -3 1 242.61 237.54 49.61 o -11 -2 1 2252.96 1914.89 104.22 o -10 -2 1 908.23 913.64 72.61 o -9 -2 1 28.26 31.88 18.93 o -8 -2 1 1848.44 1738.97 72.81 o -7 -2 1 11869.39 12265.08 187.73 o -6 -2 1 2.05 0.30 19.00 o -5 -2 1 669.18 737.61 42.21 o -4 -2 1 1962.29 1900.91 27.56 o -3 -2 1 261.70 270.13 45.61 o -2 -2 1 475.03 413.44 15.98 o -1 -2 1 50007.17 48277.36 591.34 o 0 -2 1 2294.03 2214.04 49.21 o 1 -2 1 1256.60 1119.88 45.76 o 2 -2 1 5368.23 5216.51 42.03 o 3 -2 1 1583.36 1498.69 25.56 o 4 -2 1 3151.16 3194.46 82.05 o 5 -2 1 1297.08 1276.03 37.90 o 6 -2 1 182.44 190.85 20.90 o 7 -2 1 1787.53 1740.37 81.41 o 8 -2 1 704.71 736.71 63.91 o 9 -2 1 2227.23 2188.14 104.92 o 10 -2 1 363.01 326.15 55.91 o -11 -1 1 70.80 51.41 36.91 o -10 -1 1 146.18 112.42 37.51 o -9 -1 1 59.60 55.61 31.40 o -8 -1 1 499.54 497.22 32.72 o -7 -1 1 13250.81 13359.65 141.96 o -6 -1 1 266.86 224.03 28.70 o -5 -1 1 78.52 91.21 19.90 o -4 -1 1 3571.03 3363.92 71.51 o -3 -1 1 16219.86 17247.04 181.73 o -2 -1 1 2919.42 2941.55 54.41 o -1 -1 1 960.74 1325.87 19.34 o 0 -1 1 1568.44 1493.89 20.25 o 1 -1 1 8047.71 8893.50 72.07 o 2 -1 1 5137.01 5318.56 39.87 o 3 -1 1 9462.19 8300.98 58.13 o 4 -1 1 3072.82 2943.39 50.29 o 5 -1 1 190.72 177.01 12.20 o 6 -1 1 5831.47 6179.69 81.73 o 7 -1 1 299.20 348.85 45.71 o 8 -1 1 430.38 411.56 49.41 o 9 -1 1 2208.26 2170.93 100.32 o 10 -1 1 3.23 21.20 31.90 o -11 0 1 81.40 65.41 37.21 o -10 0 1 3769.31 3781.98 137.12 o -9 0 1 4951.80 5106.68 145.92 o -8 0 1 155.15 155.17 25.50 o -7 0 1 1793.20 1606.43 47.20 o -6 0 1 237.17 220.82 27.10 o -5 0 1 232.06 209.29 11.18 o -4 0 1 1863.73 1658.55 44.26 o -3 0 1 34191.21 34749.09 350.55 o -2 0 1 32.13 31.20 11.50 o -1 0 1 1713.83 1533.74 31.50 o 0 0 1 27343.35 29435.27 212.45 o 1 0 1 4211.17 4081.39 78.21 o 2 0 1 808.36 672.02 12.71 o 3 0 1 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