# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' he40 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 380.54 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8047 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 6.7416 _cell_length_b 9.8984 _cell_length_c 17.3338 _cell_angle_alpha 90.000 _cell_angle_beta 91.820 _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 2 0 0 17356.47 18715.63 389.53 o 4 0 0 21177.34 23756.42 679.40 o 6 0 0 29722.53 30422.63 1267.84 o 1 1 0 1736.24 1812.17 102.65 o 2 1 0 30973.59 32146.24 600.31 o 3 1 0 3805.43 3993.23 101.53 o 4 1 0 21179.05 23288.46 415.08 o 5 1 0 6751.52 7035.39 219.94 o 6 1 0 1271.29 1414.98 172.58 o 7 1 0 213.32 539.26 243.96 o 0 2 0 2591.88 3033.77 97.95 o 1 2 0 1704.15 1668.62 57.21 o 2 2 0 487.10 538.60 48.31 o 3 2 0 7345.60 8131.25 163.01 o 4 2 0 14577.87 15127.57 294.23 o 5 2 0 5130.99 5752.87 225.61 o 6 2 0 198.29 240.09 178.46 o 7 2 0 224.67 366.18 275.46 o 1 3 0 144812.95 139154.31 1973.01 o 2 3 0 304.39 412.35 61.55 o 3 3 0 1252.84 1324.05 74.21 o 4 3 0 234.04 268.29 87.41 o 5 3 0 24507.96 25366.99 572.97 o 6 3 0 116.99 134.84 167.75 o 7 3 0 3141.44 3426.31 314.84 o 8 3 0 67.71 -224.50 583.45 o 0 4 0 13773.81 13073.95 421.62 o 1 4 0 29008.95 28441.34 440.01 o 2 4 0 4065.65 4111.26 118.85 o 3 4 0 33576.80 33191.90 541.32 o 4 4 0 1260.92 1549.86 113.25 o 5 4 0 9342.59 10243.17 274.72 o 6 4 0 1125.91 990.85 158.77 o 7 4 0 469.86 642.96 220.49 o 1 5 0 3462.31 3609.48 111.86 o 2 5 0 1358.60 1227.35 87.49 o 3 5 0 3027.68 2948.25 133.26 o 4 5 0 1471.04 1449.21 130.33 o 5 5 0 9.43 -19.11 117.48 o 6 5 0 934.14 896.70 161.98 o 7 5 0 1818.42 1760.34 230.14 o 0 6 0 19661.28 18720.73 509.87 o 1 6 0 2079.39 2034.76 142.56 o 2 6 0 14896.95 14956.67 305.60 o 3 6 0 29.34 16.69 97.45 o 4 6 0 6509.61 7123.58 295.28 o 5 6 0 566.46 657.85 139.98 o 6 6 0 1156.23 1271.37 192.70 o 7 6 0 42.97 292.68 327.96 o 1 7 0 104.50 152.87 94.76 o 2 7 0 16391.04 15403.27 402.30 o 3 7 0 2182.07 2035.70 140.29 o 4 7 0 10548.66 10891.23 460.60 o 5 7 0 31.43 161.92 161.31 o 6 7 0 322.01 1288.51 403.57 o 0 8 0 5621.71 5577.60 585.17 o 1 8 0 35.06 -45.84 96.84 o 2 8 0 6961.49 6615.54 238.55 o 3 8 0 4095.06 4130.38 220.24 o 4 8 0 615.96 822.57 326.10 o 5 8 0 26.95 276.29 256.29 o 6 8 0 1470.43 1960.46 624.87 o 1 9 0 2151.85 2100.56 175.42 o 2 9 0 3280.26 3276.45 195.06 o 3 9 0 172.83 318.51 137.48 o 4 9 0 2117.09 2306.77 225.72 o 5 9 0 90.05 618.37 329.35 o 0 10 0 30.29 380.77 289.14 o 1 10 0 45.73 129.94 151.96 o 2 10 0 1.27 413.38 189.45 o 3 10 0 3728.97 3501.40 233.49 o 4 10 0 623.04 933.25 275.19 o 1 11 0 4050.87 4160.41 297.25 o 2 11 0 2629.47 2653.08 261.04 o 3 11 0 217.15 277.74 353.11 o 0 12 0 730.41 1163.31 434.59 o -7 0 1 1316.15 869.46 333.15 o -5 0 1 824.79 1095.18 170.82 o -3 0 1 7132.43 8359.88 209.66 o -1 0 1 11833.69 13461.37 266.23 o 1 0 1 12413.30 13625.46 389.19 o 3 0 1 747.73 921.67 97.77 o 5 0 1 2152.46 2315.48 211.41 o 7 0 1 3727.35 3406.35 448.52 o -7 1 1 4156.75 4270.74 328.44 o -6 1 1 333.20 581.16 160.89 o -5 1 1 2.78 160.83 122.22 o -4 1 1 462.89 428.45 76.07 o -3 1 1 1233.02 1278.79 70.15 o -2 1 1 12301.15 13610.45 230.26 o -1 1 1 15774.41 16355.39 280.10 o 0 1 1 69.77 94.09 25.08 o 1 1 1 9057.35 9732.73 281.07 o 2 1 1 36827.04 39228.24 599.49 o 3 1 1 8.09 -22.18 55.57 o 4 1 1 7107.51 7485.61 188.40 o 5 1 1 21.62 -51.77 123.93 o 6 1 1 1844.36 2128.72 193.02 o 7 1 1 5036.49 4831.82 342.32 o -7 2 1 17.18 261.29 187.42 o -6 2 1 102.31 250.50 192.64 o -5 2 1 696.92 717.86 132.46 o -4 2 1 2020.77 2328.78 101.34 o -3 2 1 4336.69 4227.86 120.51 o -2 2 1 6893.67 7709.15 136.97 o -1 2 1 325.47 248.88 37.34 o 0 2 1 234.35 287.04 37.95 o 1 2 1 133.39 213.71 42.04 o 2 2 1 220.33 309.72 43.57 o 3 2 1 28748.31 30251.03 466.08 o 4 2 1 4417.84 4351.06 142.14 o 5 2 1 259.96 342.31 132.16 o 6 2 1 2217.28 2345.29 197.70 o 7 2 1 2671.05 2788.93 233.15 o -8 3 1 850.46 825.96 610.47 o -7 3 1 248.19 510.22 198.07 o -6 3 1 318.41 517.18 202.01 o -5 3 1 2459.57 2725.45 172.14 o -4 3 1 132.13 101.40 84.39 o -3 3 1 7052.55 7076.08 158.63 o -2 3 1 13717.73 15941.82 243.79 o -1 3 1 2109.62 2439.42 79.83 o 0 3 1 295.27 422.07 46.60 o 1 3 1 5152.95 5455.29 134.98 o 2 3 1 1248.28 1412.89 70.87 o 3 3 1 12490.16 13542.35 289.00 o 4 3 1 9.57 187.41 90.36 o 5 3 1 7.85 -46.34 114.74 o 6 3 1 3018.49 3268.76 230.79 o 7 3 1 120.20 223.15 240.73 o 8 3 1 9.41 -58.23 541.44 o -7 4 1 237.18 821.84 202.89 o -6 4 1 5159.39 5260.91 228.38 o -5 4 1 840.74 1058.38 129.06 o -4 4 1 748.38 943.56 109.31 o -3 4 1 152.32 213.31 74.93 o -2 4 1 11419.41 12204.44 311.73 o -1 4 1 14628.65 14809.53 243.92 o 0 4 1 69.48 37.25 52.35 o 1 4 1 7963.63 8079.26 197.35 o 2 4 1 10623.29 10649.45 210.60 o 3 4 1 8184.59 8993.44 238.96 o 4 4 1 1005.33 1167.43 112.91 o 5 4 1 729.89 710.18 126.38 o 6 4 1 2030.67 2287.31 197.32 o 7 4 1 2424.83 2199.43 236.83 o -7 5 1 1632.74 1809.02 204.07 o -6 5 1 1881.86 2107.79 190.30 o -5 5 1 1983.23 2038.56 152.71 o -4 5 1 596.47 546.51 105.62 o -3 5 1 3067.40 2978.38 136.64 o -2 5 1 49.88 147.71 72.14 o -1 5 1 16620.98 16180.60 269.95 o 0 5 1 11011.50 10109.28 191.53 o 1 5 1 3713.87 3297.37 148.36 o 2 5 1 1706.84 1667.45 91.79 o 3 5 1 3885.10 3987.91 154.20 o 4 5 1 6067.48 5979.57 183.69 o 5 5 1 5939.89 6269.24 223.02 o 6 5 1 284.23 140.00 149.15 o 7 5 1 54.27 -25.19 191.14 o -7 6 1 463.46 760.79 381.22 o -6 6 1 1132.28 1662.11 197.13 o -5 6 1 2877.59 2730.03 191.89 o -4 6 1 13.90 183.07 110.34 o -3 6 1 526.82 527.78 120.62 o -2 6 1 7859.94 7802.27 199.60 o -1 6 1 5887.95 5613.23 163.69 o 0 6 1 596.55 488.38 74.39 o 1 6 1 5108.36 4740.72 144.93 o 2 6 1 815.38 787.81 88.43 o 3 6 1 73.53 47.16 91.20 o 4 6 1 3039.32 2960.96 187.47 o 5 6 1 170.97 199.96 122.30 o 6 6 1 21.99 -59.07 154.38 o -6 7 1 548.30 1289.82 226.77 o -5 7 1 1605.97 1797.22 200.14 o -4 7 1 5024.24 5036.98 214.42 o -3 7 1 7759.58 7378.71 224.42 o -2 7 1 2196.07 2026.66 118.03 o -1 7 1 225.19 308.05 106.35 o 0 7 1 1039.18 788.47 100.51 o 1 7 1 1690.93 1727.71 114.11 o 2 7 1 3.37 -118.79 118.79 o 3 7 1 6531.41 6291.74 226.20 o 4 7 1 3905.95 3627.08 198.55 o 5 7 1 1833.58 2005.82 207.74 o 6 7 1 125.68 24.92 346.56 o -6 8 1 69.42 570.25 498.82 o -5 8 1 3491.88 4075.08 339.22 o -4 8 1 2383.69 2176.64 211.66 o -3 8 1 2783.98 2939.23 189.06 o -2 8 1 3103.90 3088.90 180.73 o -1 8 1 6936.89 6661.52 229.97 o 0 8 1 893.74 941.42 135.30 o 1 8 1 2332.59 2310.13 136.87 o 2 8 1 5091.36 4505.57 185.76 o 3 8 1 701.66 751.52 155.75 o 4 8 1 1476.95 1632.47 175.52 o 5 8 1 3553.67 3319.54 307.28 o 6 8 1 114.87 111.05 432.79 o -5 9 1 34.15 -223.20 223.20 o -4 9 1 543.21 562.76 273.08 o -3 9 1 199.83 39.18 157.27 o -2 9 1 43.24 371.01 160.68 o -1 9 1 679.39 833.95 182.02 o 0 9 1 11971.16 11630.16 452.42 o 1 9 1 1322.96 1397.37 153.33 o 2 9 1 1087.86 750.96 173.33 o 3 9 1 16.29 169.42 151.82 o 4 9 1 4.22 393.14 205.70 o 5 9 1 31.72 577.03 339.43 o -4 10 1 18.35 250.00 245.95 o -3 10 1 936.35 698.98 163.31 o -2 10 1 555.76 340.08 223.39 o -1 10 1 472.76 341.54 157.39 o 0 10 1 1734.29 1903.66 260.71 o 1 10 1 1500.77 1351.96 189.34 o 2 10 1 1200.95 1412.72 192.42 o 3 10 1 424.32 794.22 179.12 o 4 10 1 129.38 122.96 276.21 o -2 11 1 687.79 736.68 217.83 o -1 11 1 13.70 -15.68 198.26 o 0 11 1 1241.20 1951.96 206.76 o 1 11 1 429.49 270.67 194.83 o 2 11 1 320.98 640.56 236.02 o 3 11 1 698.99 578.38 1249.44 o 0 12 1 349.50 113.89 384.45 o -6 0 2 20467.01 22068.35 831.53 o -4 0 2 3552.72 3509.25 156.10 o -2 0 2 10503.98 11286.86 311.67 o 0 0 2 47900.12 41805.66 1141.48 o 2 0 2 9310.14 10634.25 401.63 o 4 0 2 491.15 601.03 130.60 o 6 0 2 3843.50 4396.75 337.92 o -7 1 2 406.10 362.14 207.03 o -6 1 2 501.46 772.44 186.23 o -5 1 2 797.38 703.81 123.09 o -4 1 2 17827.06 18517.75 329.08 o -3 1 2 3568.90 4039.97 92.43 o -2 1 2 16200.46 18166.60 313.13 o -1 1 2 764.00 949.38 40.94 o 0 1 2 15731.09 14975.71 331.16 o 1 1 2 143.11 147.20 30.00 o 2 1 2 27370.53 28493.90 511.44 o 3 1 2 1654.90 1891.67 74.33 o 4 1 2 4531.62 4907.23 190.25 o 5 1 2 82.11 -29.94 104.15 o 6 1 2 5374.40 5516.82 262.49 o 7 1 2 209.17 439.61 200.21 o -7 2 2 6.34 -44.37 234.83 o -6 2 2 1100.80 1202.72 239.38 o -5 2 2 9280.88 9810.35 295.47 o -4 2 2 3832.44 4045.89 134.84 o -3 2 2 15450.13 16804.19 578.88 o -2 2 2 222.74 269.63 37.78 o -1 2 2 1797.28 2103.37 65.47 o 0 2 2 4587.47 4788.10 125.47 o 1 2 2 20910.11 20427.68 459.83 o 2 2 2 825.99 961.35 50.16 o 3 2 2 3194.50 3523.49 100.13 o 4 2 2 1591.33 1804.04 116.33 o 5 2 2 31.69 346.79 119.21 o 6 2 2 2301.90 2258.58 195.05 o 7 2 2 27.19 319.28 172.22 o -8 3 2 209.89 230.50 539.04 o -7 3 2 4269.34 4644.83 300.82 o -6 3 2 718.78 535.61 167.14 o -5 3 2 14435.29 16882.82 430.40 o -4 3 2 10553.98 11264.78 264.65 o -3 3 2 1961.33 2039.97 86.74 o -2 3 2 8889.79 8922.40 249.44 o -1 3 2 30590.23 28950.19 446.50 o 0 3 2 4642.25 4942.73 182.04 o 1 3 2 21440.19 20291.89 607.90 o 2 3 2 5846.87 5835.50 122.20 o 3 3 2 8.53 -16.07 58.47 o 4 3 2 5053.90 5813.02 178.86 o 5 3 2 292.47 384.99 133.85 o 6 3 2 316.59 92.25 149.16 o 7 3 2 776.20 1196.12 206.09 o -7 4 2 1644.80 1859.50 248.73 o -6 4 2 1330.45 1725.91 181.50 o -5 4 2 69.85 269.46 122.37 o -4 4 2 208.50 197.51 131.25 o -3 4 2 11529.72 12140.59 347.47 o -2 4 2 201.07 248.94 55.74 o -1 4 2 30855.07 30393.61 450.17 o 0 4 2 1050.90 1249.45 76.87 o 1 4 2 1311.09 1298.67 110.11 o 2 4 2 8989.30 9384.58 186.75 o 3 4 2 15030.57 14959.75 278.30 o 4 4 2 190.30 86.11 88.29 o 5 4 2 16411.40 17023.54 438.95 o 6 4 2 8.62 98.51 152.64 o 7 4 2 313.03 373.06 193.36 o -7 5 2 230.74 329.20 195.88 o -6 5 2 5554.26 5516.89 286.10 o -5 5 2 1132.11 1332.49 150.20 o -4 5 2 8461.02 8598.75 238.18 o -3 5 2 158.62 59.54 84.03 o -2 5 2 3551.05 3416.89 162.24 o -1 5 2 19.37 192.68 80.64 o 0 5 2 19781.44 18807.58 327.66 o 1 5 2 18380.07 17583.01 376.28 o 2 5 2 1115.33 1170.59 86.25 o 3 5 2 4253.71 4331.83 141.76 o 4 5 2 27.01 136.21 95.42 o 5 5 2 71.58 423.58 119.68 o 6 5 2 1827.33 2081.07 225.56 o 7 5 2 3787.63 3736.34 355.17 o -7 6 2 118.96 265.26 225.97 o -6 6 2 4141.51 4987.23 245.91 o -5 6 2 8326.22 8579.26 419.31 o -4 6 2 1174.27 1008.89 130.58 o -3 6 2 987.71 1028.88 117.63 o -2 6 2 20724.78 20254.20 455.25 o -1 6 2 4873.66 4664.71 135.15 o 0 6 2 13256.90 12406.48 237.08 o 1 6 2 13883.44 13884.05 275.94 o 2 6 2 30.99 79.26 73.92 o 3 6 2 298.64 314.25 97.92 o 4 6 2 2853.46 3155.36 170.17 o 5 6 2 1927.57 2444.47 251.14 o 6 6 2 474.46 473.41 186.95 o -6 7 2 39.55 550.68 274.63 o -5 7 2 444.12 587.61 235.17 o -4 7 2 32.61 143.70 183.46 o -3 7 2 9057.53 8959.91 263.22 o -2 7 2 15032.14 15125.61 328.76 o -1 7 2 734.05 685.70 149.99 o 0 7 2 5304.23 5107.23 160.87 o 1 7 2 2208.01 2075.10 127.76 o 2 7 2 78.76 172.77 106.97 o 3 7 2 8259.79 7937.03 254.13 o 4 7 2 16771.32 16225.00 523.23 o 5 7 2 20.04 276.45 204.42 o 6 7 2 1839.10 1812.60 286.16 o -5 8 2 2650.32 2681.90 264.86 o -4 8 2 4269.78 4610.76 229.68 o -3 8 2 4864.21 5126.12 210.54 o -2 8 2 498.67 431.67 126.35 o -1 8 2 2018.32 1947.34 214.18 o 0 8 2 3506.11 3206.32 178.61 o 1 8 2 1775.13 1622.99 124.87 o 2 8 2 19220.04 18499.48 582.37 o 3 8 2 154.63 59.33 125.16 o 4 8 2 422.82 270.89 148.88 o 5 8 2 1107.50 1033.22 197.04 o 6 8 2 2174.14 1470.64 471.81 o -5 9 2 526.50 -53.33 554.64 o -4 9 2 2409.53 2790.41 232.67 o -3 9 2 1414.91 1531.63 181.25 o -2 9 2 1248.34 988.09 186.69 o -1 9 2 15030.67 14923.43 627.33 o 0 9 2 5186.94 4763.04 288.61 o 1 9 2 160.78 185.83 132.73 o 2 9 2 1100.62 907.65 212.36 o 3 9 2 1589.61 1318.61 183.57 o 4 9 2 12.62 52.72 212.88 o 5 9 2 148.44 141.86 720.61 o -4 10 2 755.48 714.17 328.61 o -3 10 2 1163.69 1583.42 236.67 o -2 10 2 5714.65 5250.82 347.32 o -1 10 2 1531.67 1104.63 377.50 o 0 10 2 152.13 245.89 153.63 o 1 10 2 486.10 199.71 152.92 o 2 10 2 3955.64 3919.74 257.24 o 3 10 2 2495.66 2634.72 259.21 o 4 10 2 1331.51 1564.67 290.06 o -3 11 2 3098.86 2935.88 605.66 o -2 11 2 289.93 222.40 209.32 o -1 11 2 497.69 319.41 288.18 o 0 11 2 14.83 268.50 192.97 o 1 11 2 3796.06 3840.03 325.36 o 2 11 2 458.52 1272.52 260.91 o 3 11 2 4685.22 4610.22 514.05 o 0 12 2 1004.76 1394.02 324.84 o -7 0 3 12646.41 12657.84 735.24 o -5 0 3 30.53 279.58 182.17 o -3 0 3 103.05 125.63 75.49 o -1 0 3 16886.18 16464.60 405.06 o 1 0 3 14816.18 14304.50 537.22 o 3 0 3 4462.70 4842.24 179.21 o 5 0 3 1300.72 1246.48 170.03 o 7 0 3 4557.95 4627.92 452.30 o -8 1 3 1281.47 696.90 448.40 o -7 1 3 66.90 608.60 238.90 o -6 1 3 2686.61 2575.83 205.70 o -5 1 3 192.69 169.38 106.39 o -4 1 3 11058.95 11802.50 252.74 o -3 1 3 611.70 725.68 66.80 o -2 1 3 52600.98 54844.36 688.86 o -1 1 3 10065.00 9890.64 170.85 o 0 1 3 15.78 151.65 39.92 o 1 1 3 17306.93 17482.11 345.17 o 2 1 3 57710.55 57929.27 837.05 o 3 1 3 126.42 218.85 50.00 o 4 1 3 14593.06 14570.86 301.06 o 5 1 3 1785.52 1687.60 140.43 o 6 1 3 1839.69 2076.95 171.83 o 7 1 3 2045.59 2538.99 253.84 o -7 2 3 1063.36 1023.07 219.55 o -6 2 3 629.33 656.62 191.38 o -5 2 3 1196.93 1267.08 149.66 o -4 2 3 2748.65 2959.51 109.10 o -3 2 3 65672.10 68489.17 953.09 o -2 2 3 3122.05 3263.01 89.78 o -1 2 3 17468.56 18339.82 294.15 o 0 2 3 34759.83 32597.42 464.55 o 1 2 3 16338.43 16334.70 406.10 o 2 2 3 15812.35 16593.93 304.87 o 3 2 3 66576.73 66876.36 973.06 o 4 2 3 1410.29 1576.90 116.64 o 5 2 3 308.43 95.67 109.90 o 6 2 3 5254.88 5131.18 252.75 o 7 2 3 569.29 427.64 179.43 o -8 3 3 2171.28 1658.52 677.10 o -7 3 3 12.72 303.24 176.48 o -6 3 3 4328.78 4733.85 222.34 o -5 3 3 2333.33 2540.27 164.71 o -4 3 3 0.52 111.91 108.69 o -3 3 3 584.22 606.22 59.83 o -2 3 3 1859.71 1978.69 87.95 o -1 3 3 703.98 744.58 57.90 o 0 3 3 327.04 454.03 56.62 o 1 3 3 9179.68 9335.78 203.60 o 2 3 3 15.71 171.65 49.84 o 3 3 3 1167.58 1255.52 77.60 o 4 3 3 4278.63 4627.60 174.42 o 5 3 3 1750.35 1704.55 169.72 o 6 3 3 4451.90 4508.48 241.48 o 7 3 3 1090.72 1043.13 199.86 o -7 4 3 2228.95 2288.03 220.27 o 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