# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' import in P 63/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1423.39 _exptl_crystal_F_000 2637.36 _reflns_d_resolution_high 0.6197 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z' '-x+y, -x, z' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, -x, -z-1/2' '-y, x-y, -z-1/2' _cell_length_a 9.8647 _cell_length_b 9.8647 _cell_length_c 19.5957 _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 17491.37 11782.82 665.31 o -1 2 0 12474.65 10257.94 293.93 o 0 2 0 2686.65 2466.63 65.27 o -2 3 0 2051.79 1832.12 57.63 o -1 3 0 2024.97 1684.58 69.19 o 0 3 0 311718.47 303611.34 7648.28 o -3 4 0 21577.98 18791.33 447.99 o -2 4 0 210009.00 202421.39 4315.01 o -1 4 0 16833.59 17356.96 426.89 o 0 4 0 7886.74 7290.78 163.13 o -4 5 0 16570.86 14325.98 792.59 o -3 5 0 16615.42 14190.92 368.29 o -2 5 0 12764.42 13006.07 331.07 o -1 5 0 15806.80 15524.04 405.70 o 0 5 0 18624.15 18112.54 450.28 o -5 6 0 3221.20 2555.20 401.62 o -4 6 0 981.28 1045.14 74.78 o -3 6 0 57136.19 59520.49 1670.80 o -2 6 0 1323.30 1355.59 80.13 o -1 6 0 3466.51 3266.71 131.77 o 0 6 0 692756.56 766552.44 21390.71 o -6 7 0 5670.88 5858.84 219.92 o -5 7 0 79162.30 78682.87 2423.49 o -4 7 0 490.91 457.71 50.05 o -3 7 0 480.49 448.55 67.26 o -2 7 0 104417.27 105446.11 3176.88 o -1 7 0 7692.73 7105.71 253.57 o 0 7 0 11356.19 11699.77 448.43 o -7 8 0 92197.44 97448.27 2736.10 o -6 8 0 2541.29 2604.33 109.63 o -5 8 0 8667.81 8489.53 281.05 o -4 8 0 40650.80 43708.93 1298.34 o -3 8 0 6481.16 7126.50 332.34 o -2 8 0 2466.66 2904.29 157.47 o -1 8 0 124751.68 129187.69 4193.87 o 0 8 0 2587.22 2487.37 208.90 o -8 9 0 584.75 700.12 132.92 o -7 9 0 2988.46 3034.85 142.01 o -6 9 0 7869.39 7426.52 459.55 o -5 9 0 11888.71 11245.10 373.05 o -4 9 0 8668.47 9807.82 534.00 o -3 9 0 6541.33 7089.93 292.04 o -2 9 0 3180.26 3436.65 154.62 o -1 9 0 800.30 982.31 116.22 o 0 9 0 9046.00 9893.37 435.39 o -9 10 0 9225.28 9796.17 412.48 o -8 10 0 9714.22 10333.78 434.61 o -7 10 0 1778.09 1991.72 130.78 o -6 10 0 2585.01 2340.35 392.72 o -5 10 0 12585.31 13474.81 446.01 o -4 10 0 3372.60 3417.73 172.57 o -3 10 0 1442.44 1896.82 147.30 o -2 10 0 8120.42 8938.03 325.07 o -1 10 0 6780.27 7441.46 303.01 o 0 10 0 11748.89 12764.64 486.51 o -10 11 0 23082.87 23602.11 834.17 o -9 11 0 160.64 34.92 125.17 o -8 11 0 2028.60 2328.59 158.50 o -7 11 0 6358.63 7009.06 299.50 o -6 11 0 926.82 1098.75 125.04 o -5 11 0 1130.04 1210.56 155.40 o -4 11 0 5797.80 6002.49 250.37 o -3 11 0 2266.54 2467.54 168.30 o -2 11 0 168.27 373.42 124.93 o -1 11 0 23096.59 26357.28 878.10 o 0 11 0 81.34 87.48 138.54 o -11 12 0 323.95 432.70 180.12 o -10 12 0 25.93 53.65 171.32 o -9 12 0 5901.36 6686.33 598.32 o -8 12 0 3128.41 3108.53 216.34 o -7 12 0 1653.90 1590.04 155.85 o -6 12 0 24600.16 26494.96 897.04 o -5 12 0 1366.00 1593.60 147.40 o -4 12 0 4287.78 4060.53 228.25 o -3 12 0 7617.67 7576.50 314.73 o -2 12 0 29.06 119.87 131.78 o -1 12 0 244.32 123.28 162.64 o 0 12 0 6769.38 7213.69 412.85 o -12 13 0 1695.68 1985.11 266.86 o -11 13 0 21887.82 24312.51 1258.94 o -10 13 0 683.83 680.09 283.25 o -9 13 0 1155.57 1196.67 217.05 o -8 13 0 115193.69 133009.52 4573.90 o -7 13 0 3540.61 3693.20 371.98 o -6 13 0 2735.22 2767.12 437.14 o -5 13 0 85481.46 90928.45 4066.63 o -4 13 0 1140.14 1238.23 169.65 o -3 13 0 630.59 616.18 167.32 o -2 13 0 25343.90 25813.86 1067.87 o -1 13 0 2322.63 1870.98 229.74 o 0 13 0 3477.45 3177.61 360.19 o -13 14 0 26481.76 29323.07 1227.11 o -12 14 0 2550.50 2247.20 268.77 o -11 14 0 100.95 -41.36 243.38 o -10 14 0 2321.79 2932.05 331.92 o -9 14 0 419.63 284.63 207.20 o -8 14 0 735.42 891.18 200.96 o -7 14 0 9101.43 10392.32 550.08 o -6 14 0 589.75 194.58 195.59 o -5 14 0 410.93 215.93 187.94 o -4 14 0 1856.61 1668.87 227.19 o -3 14 0 73.63 133.20 220.22 o -2 14 0 2092.42 1423.48 445.94 o -1 14 0 35872.23 38285.87 1587.29 o -12 15 0 7767.12 8999.22 908.06 o -11 15 0 929.73 1385.62 316.31 o -10 15 0 492.73 744.56 318.76 o -9 15 0 4970.29 5764.84 365.04 o -8 15 0 67.87 93.62 283.47 o -7 15 0 85.62 154.81 227.00 o -6 15 0 6579.02 6336.96 400.38 o -5 15 0 672.95 449.81 229.80 o -4 15 0 1082.51 666.05 297.86 o -3 15 0 6219.40 5040.90 416.04 o 0 1 1 145406.14 110419.06 4789.63 o -1 2 1 136.99 222.46 13.74 o 0 2 1 7.68 120.83 10.77 o -2 3 1 15902.43 14326.75 241.73 o -1 3 1 14796.36 13615.20 216.82 o 0 3 1 691.29 652.96 25.26 o -3 4 1 103664.11 93505.70 1573.69 o -2 4 1 4467.10 4334.55 86.04 o -1 4 1 82014.65 82564.75 1398.98 o 0 4 1 3431.65 3087.59 59.11 o -4 5 1 444.52 433.78 23.99 o -3 5 1 26346.86 25941.30 451.11 o -2 5 1 35413.38 32757.42 529.95 o -1 5 1 434.38 507.01 29.68 o 0 5 1 4327.94 4260.15 98.20 o -5 6 1 26043.55 25672.70 626.87 o -4 6 1 6939.19 6652.15 231.03 o -3 6 1 16.61 6.95 29.75 o -2 6 1 8722.54 8523.53 150.19 o -1 6 1 35311.09 33300.70 673.01 o 0 6 1 310.03 408.72 72.86 o -6 7 1 82296.80 85767.54 1907.33 o -5 7 1 139.63 332.32 48.07 o -4 7 1 2218.32 2175.72 64.96 o -3 7 1 1696.61 1644.33 64.10 o -2 7 1 187.18 313.40 54.90 o -1 7 1 112738.63 104882.08 2442.80 o 0 7 1 60694.57 61474.88 1339.11 o -7 8 1 86.93 64.09 67.42 o -6 8 1 13520.13 12617.60 356.10 o -5 8 1 793.14 798.09 61.14 o -4 8 1 2949.39 2938.69 233.63 o -3 8 1 845.64 972.04 64.76 o -2 8 1 14000.93 14674.29 355.06 o -1 8 1 116.34 31.33 59.04 o 0 8 1 1251.85 1393.62 110.54 o -8 9 1 863.60 893.64 90.86 o -7 9 1 5104.30 5065.41 146.01 o -6 9 1 1354.57 1220.80 87.18 o -5 9 1 42859.14 41864.18 926.92 o -4 9 1 31245.62 33662.23 688.35 o -3 9 1 1404.63 1222.67 81.39 o -2 9 1 5694.95 5706.33 172.73 o -1 9 1 981.35 986.77 78.15 o 0 9 1 243.31 323.10 102.55 o -9 10 1 27339.15 27273.04 695.48 o -8 10 1 928.83 844.99 78.82 o -7 10 1 7023.66 7636.54 202.47 o -6 10 1 5473.99 4630.77 309.53 o -5 10 1 242.21 208.24 60.36 o -4 10 1 6447.92 6766.94 191.17 o -3 10 1 8484.40 8425.79 230.12 o -2 10 1 757.42 802.94 83.49 o -1 10 1 20596.81 21693.10 474.16 o 0 10 1 970.14 1015.22 95.31 o -10 11 1 8.55 -62.56 95.70 o -9 11 1 1510.82 1469.71 102.37 o -8 11 1 60.62 39.43 71.81 o -7 11 1 321.00 344.39 60.02 o -6 11 1 550.18 689.57 74.52 o -5 11 1 689.12 865.59 72.22 o -4 11 1 410.33 452.23 97.16 o -3 11 1 80.78 41.13 89.65 o -2 11 1 1290.11 1349.80 102.27 o -1 11 1 9.01 7.49 96.89 o 0 11 1 1046.40 1034.93 112.23 o -11 12 1 154.90 38.11 132.03 o -10 12 1 256.42 290.92 119.04 o -9 12 1 697.94 689.77 110.85 o -8 12 1 9674.00 10809.63 339.53 o -7 12 1 9240.70 9518.10 271.24 o -6 12 1 514.21 520.07 87.33 o -5 12 1 7323.80 7922.72 286.60 o -4 12 1 12141.50 12676.88 329.62 o -3 12 1 939.73 860.43 99.68 o -2 12 1 308.35 520.64 98.95 o -1 12 1 130.87 213.67 115.92 o 0 12 1 515.02 466.45 128.79 o -12 13 1 5196.55 5612.51 251.03 o -11 13 1 273.57 414.14 177.48 o -10 13 1 83.51 38.47 148.44 o -9 13 1 796.59 943.99 142.53 o -8 13 1 368.68 652.77 569.21 o -7 13 1 12603.81 13655.72 387.06 o -6 13 1 9432.89 10475.91 375.30 o -5 13 1 501.06 620.72 256.16 o -4 13 1 784.26 1043.18 119.08 o -3 13 1 109.80 -19.37 109.81 o -2 13 1 311.35 43.37 144.10 o -1 13 1 7122.26 6693.07 303.64 o 0 13 1 2754.27 2146.17 175.15 o -13 14 1 330.28 39.40 236.94 o -12 14 1 9692.07 10094.84 358.33 o -11 14 1 580.90 876.82 212.93 o -10 14 1 603.02 671.20 186.26 o -9 14 1 1913.18 2363.23 175.25 o -8 14 1 5161.74 6050.17 234.83 o -7 14 1 177.81 102.87 196.92 o -6 14 1 3838.66 4160.53 204.89 o -5 14 1 1834.21 1989.44 156.07 o -4 14 1 711.35 987.51 153.12 o -3 14 1 789.69 741.40 164.45 o -2 14 1 10808.05 10513.05 395.02 o -1 14 1 240.99 -96.22 290.69 o -12 15 1 251.91 -29.75 202.34 o -11 15 1 1528.58 1427.94 232.74 o -10 15 1 2757.26 2800.12 254.93 o -9 15 1 412.47 318.06 161.09 o -8 15 1 356.98 385.06 247.41 o -7 15 1 485.13 199.73 172.39 o -6 15 1 432.86 253.42 171.25 o -5 15 1 3722.43 3215.98 193.16 o -4 15 1 1410.02 1124.21 193.10 o -3 15 1 329.55 116.07 178.78 o 0 1 2 64230.40 62357.41 1094.45 o -1 2 2 3827.65 3666.79 63.83 o 0 2 2 21514.12 20073.39 311.77 o -2 3 2 52156.54 46717.22 695.86 o -1 3 2 45582.30 43230.82 680.88 o 0 3 2 6910.56 6452.77 100.83 o -3 4 2 89367.56 79270.09 1321.65 o -2 4 2 340.99 461.63 18.78 o -1 4 2 66133.85 67724.45 1048.18 o 0 4 2 37.60 58.15 16.46 o -4 5 2 1186.22 1202.69 39.88 o -3 5 2 73666.40 70841.17 1226.46 o -2 5 2 85743.45 83481.34 1473.03 o -1 5 2 1589.56 1303.88 61.81 o 0 5 2 1554.93 1232.45 47.17 o -5 6 2 21038.13 20283.77 472.30 o -4 6 2 8534.69 8126.92 236.08 o -3 6 2 2629.04 2547.54 66.68 o -2 6 2 11525.81 10832.00 207.94 o -1 6 2 23722.53 23380.86 458.19 o 0 6 2 8944.10 8380.82 185.78 o -6 7 2 61921.74 64646.17 1361.67 o -5 7 2 1622.64 1563.36 61.71 o -4 7 2 962.49 1063.91 50.40 o -3 7 2 1184.47 1192.90 52.53 o -2 7 2 1871.90 1907.96 74.15 o -1 7 2 84728.48 79721.93 1728.13 o 0 7 2 56693.72 56373.61 1258.05 o -7 8 2 1249.99 1324.30 87.39 o -6 8 2 10625.30 10282.60 245.28 o -5 8 2 19253.77 19063.20 448.66 o -4 8 2 151.92 225.68 44.62 o -3 8 2 19244.09 19964.07 454.53 o -2 8 2 7766.14 8365.41 210.77 o -1 8 2 1376.82 1411.95 68.49 o 0 8 2 3102.48 3143.03 121.65 o -8 9 2 9073.85 9313.62 268.68 o -7 9 2 7748.34 8027.79 227.31 o -6 9 2 403.29 221.95 51.73 o -5 9 2 52717.30 50838.59 1226.57 o -4 9 2 39282.11 43401.40 888.14 o -3 9 2 340.95 366.55 73.50 o -2 9 2 10606.81 10684.04 273.62 o -1 9 2 8080.36 8662.98 228.82 o 0 9 2 330.34 419.02 85.89 o -9 10 2 24393.71 25084.16 651.04 o -8 10 2 105.68 177.81 71.77 o -7 10 2 8483.13 8797.72 279.75 o -6 10 2 4458.45 4023.66 252.51 o -5 10 2 1042.54 996.23 72.29 o -4 10 2 4447.43 4497.68 142.36 o -3 10 2 11026.67 11272.89 284.76 o -2 10 2 86.94 37.92 73.72 o -1 10 2 18274.97 19870.94 459.16 o 0 10 2 235.79 352.30 90.62 o -10 11 2 420.66 480.71 108.44 o -9 11 2 6040.21 6359.56 222.46 o -8 11 2 6583.56 6755.00 226.95 o -7 11 2 345.31 245.97 62.82 o -6 11 2 26.55 38.40 61.28 o -5 11 2 22.10 79.57 68.03 o -4 11 2 280.62 445.94 88.39 o -3 11 2 7585.20 7200.05 224.77 o -2 11 2 5878.11 6437.03 189.66 o -1 11 2 572.02 561.81 91.51 o 0 11 2 1726.57 1567.23 119.67 o -11 12 2 348.73 131.43 132.63 o -10 12 2 1315.78 1590.98 130.79 o -9 12 2 34.24 -2.60 94.68 o -8 12 2 5864.69 6435.41 222.11 o -7 12 2 8242.49 8582.79 261.20 o -6 12 2 1366.60 1373.62 92.61 o -5 12 2 7551.28 7800.92 245.25 o -4 12 2 8018.21 8040.29 232.42 o -3 12 2 41.82 184.39 96.40 o -2 12 2 1265.60 1391.65 115.80 o -1 12 2 356.59 379.06 115.15 o 0 12 2 452.34 251.96 117.24 o -12 13 2 5051.50 5363.97 267.83 o -11 13 2 508.49 496.21 158.08 o -10 13 2 528.11 466.88 140.34 o -9 13 2 150.14 249.31 121.62 o -8 13 2 1413.39 1539.39 131.25 o -7 13 2 14160.68 15760.56 438.81 o -6 13 2 10412.93 10871.12 361.79 o -5 13 2 1121.02 1367.33 137.32 o -4 13 2 192.30 121.42 113.80 o -3 13 2 445.04 470.30 119.25 o -2 13 2 492.83 318.52 129.09 o -1 13 2 6924.45 6404.50 243.28 o 0 13 2 1442.12 933.12 165.64 o -13 14 2 377.05 310.98 181.52 o -12 14 2 5401.45 5634.05 267.70 o -11 14 2 586.46 348.41 200.41 o -10 14 2 53.28 9.65 182.56 o -9 14 2 194.05 357.30 142.10 o -8 14 2 4442.23 4636.81 207.85 o -7 14 2 131.81 -49.18 160.57 o -6 14 2 3872.91 3982.43 254.11 o -5 14 2 194.47 48.49 136.22 o -4 14 2 63.45 58.41 122.97 o -3 14 2 451.19 392.99 143.11 o -2 14 2 6124.89 5439.04 299.47 o -1 14 2 507.50 420.09 169.35 o -12 15 2 31.20 -58.68 194.77 o -11 15 2 4071.25 4089.04 305.98 o -10 15 2 4801.95 5746.50 344.68 o -9 15 2 9.10 -159.63 166.94 o -8 15 2 2216.72 2335.10 225.33 o -7 15 2 2560.33 2721.95 202.32 o -6 15 2 12.45 352.52 174.84 o -5 15 2 5868.79 4696.21 389.36 o -4 15 2 3564.12 2738.63 273.09 o -3 15 2 23.05 146.60 172.83 o 0 1 3 366.00 445.89 16.50 o -1 2 3 253.65 216.86 14.72 o 0 2 3 6882.12 6267.46 109.29 o -2 3 3 24989.08 21226.25 372.42 o -1 3 3 18804.81 18104.46 273.26 o 0 3 3 37.07 63.28 10.71 o -3 4 3 177326.53 165874.63 2804.99 o -2 4 3 6942.55 6757.33 111.91 o -1 4 3 142116.13 136635.67 2141.04 o 0 4 3 1455.21 1232.68 31.81 o -4 5 3 743.40 652.73 27.92 o -3 5 3 194679.06 175430.30 2995.39 o -2 5 3 155626.88 162029.58 2869.23 o -1 5 3 578.10 529.39 28.61 o 0 5 3 26068.29 24319.18 526.89 o -5 6 3 11889.18 10337.12 432.22 o -4 6 3 5108.44 5223.72 140.71 o -3 6 3 157.59 147.99 24.69 o -2 6 3 6949.73 6540.65 146.60 o -1 6 3 13276.59 12021.13 266.45 o 0 6 3 61.71 127.30 28.85 o -6 7 3 9722.72 9481.20 286.77 o -5 7 3 68.45 31.76 39.28 o -4 7 3 11520.24 11102.83 306.65 o -3 7 3 8517.64 9296.36 220.02 o -2 7 3 81.78 97.71 28.88 o -1 7 3 8014.14 8138.22 188.94 o 0 7 3 680.48 550.52 66.05 o -7 8 3 75.83 175.60 52.34 o -6 8 3 1180.14 1154.95 76.23 o -5 8 3 77816.97 81623.77 1848.18 o -4 8 3 75.96 230.60 46.92 o -3 8 3 62115.46 65708.08 1388.10 o -2 8 3 937.42 945.07 65.84 o -1 8 3 78.28 -49.98 49.98 o 0 8 3 10737.43 11279.30 313.83 o -8 9 3 4043.15 4002.14 139.89 o -7 9 3 968.40 958.83 57.57 o -6 9 3 948.63 818.42 61.80 o -5 9 3 87218.35 88495.17 2518.61 o -4 9 3 70513.56 78670.38 1666.14 o -3 9 3 716.43 698.03 69.69 o -2 9 3 1262.35 1345.54 78.51 o -1 9 3 3304.36 3496.41 134.22 o 0 9 3 257.04 329.43 79.81 o -9 10 3 35222.21 35929.88 955.81 o -8 10 3 70.68 85.04 83.84 o -7 10 3 6379.17 6134.09 292.39 o -6 10 3 4260.66 4039.63 179.24 o -5 10 3 219.59 301.13 54.94 o -4 10 3 3850.24 4119.55 139.69 o -3 10 3 8750.34 9222.93 248.39 o -2 10 3 67.11 188.57 76.45 o -1 10 3 26001.35 29037.09 632.10 o 0 10 3 15352.45 16282.18 428.96 o -10 11 3 390.47 397.60 102.07 o -9 11 3 25396.25 27403.99 738.05 o -8 11 3 35462.13 39315.02 1005.25 o -7 11 3 425.28 522.38 72.98 o -6 11 3 5960.25 6130.70 195.72 o -5 11 3 4439.53 4657.05 160.30 o -4 11 3 580.64 367.18 82.45 o -3 11 3 48619.79 50650.58 1151.91 o -2 11 3 21304.49 22302.20 516.75 o -1 11 3 328.29 313.55 95.99 o 0 11 3 57.97 -104.84 104.84 o -11 12 3 360.90 434.71 132.71 o -10 12 3 834.87 780.94 126.51 o -9 12 3 69.73 106.01 96.33 o -8 12 3 7024.90 7182.15 281.15 o -7 12 3 423.10 405.30 89.03 o -6 12 3 84.03 112.93 79.14 o -5 12 3 547.91 551.43 101.83 o -4 12 3 9511.33 9916.25 267.07 o -3 12 3 94.37 216.52 93.85 o -2 12 3 702.57 702.64 118.22 o -1 12 3 379.02 480.40 112.41 o 0 12 3 39.57 81.31 120.07 o -12 13 3 274.97 136.96 139.53 o -11 13 3 11.59 151.26 130.80 o -10 13 3 1811.06 2131.58 171.85 o -9 13 3 1689.87 2140.38 161.97 o -8 13 3 156.63 29.65 121.92 o -7 13 3 1053.54 1212.71 118.46 o -6 13 3 1442.18 1479.70 119.63 o -5 13 3 211.51 217.84 109.15 o -4 13 3 1233.75 1505.90 127.54 o -3 13 3 2087.11 2125.59 145.69 o -2 13 3 15.63 239.10 136.24 o -1 13 3 295.13 30.13 135.34 o 0 13 3 414.12 187.78 154.19 o -13 14 3 162.85 87.74 169.27 o -12 14 3 3900.99 4201.97 272.00 o -11 14 3 6122.79 5938.01 287.82 o -10 14 3 85.73 174.14 196.10 o -9 14 3 4337.30 4694.25 214.86 o -8 14 3 91.14 -92.84 143.78 o -7 14 3 6.04 41.44 158.92 o -6 14 3 107.30 141.55 137.12 o -5 14 3 5152.36 5006.62 195.77 o -4 14 3 85.16 74.41 121.99 o -3 14 3 4803.00 4326.61 195.49 o -2 14 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