# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 329.56 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 4.1792 _cell_length_b 11.6180 _cell_length_c 13.2380 _cell_angle_alpha 70.440 _cell_angle_beta 83.710 _cell_angle_gamma 89.910 _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 5607.89 5687.12 155.17 o 2 0 0 10070.04 10110.52 482.39 o 3 0 0 1714.70 1474.87 97.60 o 4 0 0 89.70 100.18 31.69 o 5 0 0 704.81 777.35 122.30 o -5 1 0 121.47 168.82 47.65 o -4 1 0 1410.48 1417.27 124.80 o -3 1 0 78.57 88.14 19.79 o -2 1 0 36757.62 37347.09 2262.97 o -1 1 0 725.67 660.80 29.10 o 1 1 0 10499.81 11375.61 264.44 o 2 1 0 862.72 848.40 52.36 o 3 1 0 12461.21 12355.60 884.81 o 4 1 0 240.02 272.69 55.60 o 5 1 0 729.26 786.21 129.38 o -5 2 0 7.63 0.00 47.62 o -4 2 0 2470.88 2267.29 173.24 o -3 2 0 487.03 539.76 40.28 o -2 2 0 6532.79 6290.84 318.74 o -1 2 0 10086.97 9732.78 329.22 o 0 2 0 2534.59 2655.79 62.56 o 1 2 0 58323.77 72107.01 5521.95 o 2 2 0 922.77 1021.46 47.88 o 3 2 0 10297.82 9904.33 910.77 o 4 2 0 422.90 465.32 72.50 o 5 2 0 9.00 31.44 32.93 o -5 3 0 66.41 0.08 34.12 o -4 3 0 352.21 353.79 43.74 o -3 3 0 2146.43 2143.40 128.50 o -2 3 0 361.32 347.19 20.89 o -1 3 0 36439.70 40645.87 3291.90 o 0 3 0 356.07 351.25 91.79 o 1 3 0 45162.62 51910.76 2284.85 o 2 3 0 816.88 785.98 61.90 o 3 3 0 43.51 89.69 56.41 o 4 3 0 2698.00 2700.22 320.46 o -4 4 0 67.72 137.11 53.17 o -3 4 0 6859.78 6764.29 477.81 o -2 4 0 44.22 68.43 11.12 o -1 4 0 11360.34 12341.29 957.77 o 0 4 0 1153.90 1213.98 61.26 o 1 4 0 3.40 0.00 3.87 o 2 4 0 16337.90 17770.80 1718.04 o 3 4 0 747.90 765.27 93.54 o 4 4 0 3023.34 3025.67 389.57 o -4 5 0 110.92 149.03 49.98 o -3 5 0 719.54 754.57 90.75 o -2 5 0 1048.43 1077.13 111.63 o -1 5 0 467.22 446.60 46.76 o 0 5 0 30988.80 34494.14 2050.25 o 1 5 0 2609.33 2643.27 114.75 o 2 5 0 15785.06 16974.08 1780.18 o 3 5 0 375.94 387.83 69.98 o 4 5 0 189.40 195.78 54.74 o -4 6 0 254.69 302.19 89.67 o -3 6 0 342.78 350.21 90.23 o -2 6 0 9917.04 10248.17 1102.95 o -1 6 0 706.86 767.17 85.87 o 0 6 0 11736.63 12293.94 767.76 o 1 6 0 2627.36 2542.13 148.94 o 2 6 0 123.12 141.82 78.03 o 3 6 0 2574.19 2465.88 307.77 o 4 6 0 212.36 289.23 78.83 o -4 7 0 1581.85 2138.83 409.73 o -3 7 0 421.65 446.58 99.61 o -2 7 0 3386.05 3353.04 376.30 o -1 7 0 1794.64 1649.55 245.62 o 0 7 0 1371.22 1284.51 199.93 o 1 7 0 8138.09 7843.80 482.21 o 2 7 0 793.99 770.44 106.19 o 3 7 0 4226.69 4254.10 552.99 o 4 7 0 20.38 0.00 91.80 o -4 8 0 352.15 430.91 138.52 o -3 8 0 115.35 295.90 81.16 o -2 8 0 1133.77 1283.22 175.75 o -1 8 0 7800.72 7928.33 884.52 o 0 8 0 1348.68 1276.05 102.38 o 1 8 0 7292.10 6765.93 458.22 o 2 8 0 369.56 296.77 61.78 o 3 8 0 227.60 293.18 86.38 o 4 8 0 621.60 783.38 177.30 o -3 9 0 1899.06 1924.12 318.00 o -2 9 0 584.80 581.53 120.34 o -1 9 0 3409.06 3374.02 699.81 o 0 9 0 623.49 629.60 60.60 o 1 9 0 30.43 18.38 13.59 o 2 9 0 3058.02 2634.35 315.57 o 3 9 0 582.65 633.29 144.38 o -3 10 0 1075.55 1282.76 277.64 o -2 10 0 9.21 81.40 43.16 o -1 10 0 42.61 193.51 126.52 o 0 10 0 3197.15 3079.17 705.33 o 1 10 0 2222.75 2134.93 192.94 o 2 10 0 2193.41 2114.72 306.29 o 3 10 0 29.85 33.85 44.13 o -3 11 0 16.73 45.83 58.51 o -2 11 0 865.15 961.87 198.67 o -1 11 0 1161.72 1125.68 276.75 o 0 11 0 3192.03 3557.05 1756.56 o 1 11 0 6.47 0.87 28.86 o 2 11 0 72.11 90.89 55.90 o -2 12 0 1528.40 1653.17 312.08 o -1 12 0 32.15 87.83 52.33 o 0 12 0 15.40 36.94 53.28 o 1 12 0 1047.05 936.04 340.75 o 2 12 0 688.32 637.65 131.37 o -1 13 0 279.54 396.99 101.82 o 0 13 0 661.16 670.21 207.03 o 1 13 0 957.64 1620.20 928.28 o 0 -13 1 57.57 50.93 36.87 o 1 -13 1 711.29 739.61 256.21 o -1 -12 1 791.54 671.97 385.79 o 0 -12 1 999.37 1170.10 700.67 o 1 -12 1 1443.04 1599.98 588.12 o 2 -12 1 147.97 175.61 70.00 o -2 -11 1 480.29 361.11 91.23 o -1 -11 1 2684.10 2200.60 455.24 o 0 -11 1 191.78 230.76 148.24 o 1 -11 1 931.51 1079.28 335.54 o 2 -11 1 503.48 454.33 112.58 o -3 -10 1 1123.16 1084.83 237.41 o -2 -10 1 12.53 45.40 32.11 o -1 -10 1 1156.38 1022.73 190.28 o 0 -10 1 2004.36 2072.56 1096.04 o 1 -10 1 696.07 738.22 214.92 o 2 -10 1 2833.59 2809.32 463.45 o 3 -10 1 539.82 687.03 156.18 o -3 -9 1 227.27 219.10 161.33 o -2 -9 1 2172.48 2046.84 262.41 o -1 -9 1 421.94 346.46 37.93 o 0 -9 1 5325.15 5133.69 773.07 o 1 -9 1 1581.05 1652.29 402.33 o 2 -9 1 1803.77 1687.71 243.90 o 3 -9 1 365.39 387.86 109.87 o -3 -8 1 177.18 256.00 69.59 o -2 -8 1 3175.16 3044.68 350.84 o -1 -8 1 116.41 136.86 19.36 o 0 -8 1 4226.23 4205.17 409.51 o 1 -8 1 3351.72 3144.69 354.55 o 2 -8 1 74.74 106.65 44.62 o 3 -8 1 2654.56 2864.86 425.27 o 4 -8 1 268.70 357.73 105.92 o -4 -7 1 1037.44 1042.27 273.75 o -3 -7 1 19.29 28.66 32.08 o -2 -7 1 2141.38 2059.00 232.26 o -1 -7 1 7382.25 7527.10 468.95 o 0 -7 1 536.06 562.31 48.52 o 1 -7 1 11761.35 11796.09 1281.79 o 2 -7 1 1064.93 1074.83 141.39 o 3 -7 1 1315.63 1382.35 187.38 o 4 -7 1 29.50 36.14 46.45 o -4 -6 1 349.30 428.89 96.40 o -3 -6 1 2686.28 2677.46 345.07 o -2 -6 1 774.14 756.08 103.65 o -1 -6 1 14974.08 15147.65 918.14 o 0 -6 1 402.01 446.74 39.63 o 1 -6 1 4040.50 4052.16 258.27 o 2 -6 1 1333.23 1311.60 141.51 o 3 -6 1 134.54 158.68 46.71 o 4 -6 1 1753.44 2165.86 322.63 o -4 -5 1 294.87 325.89 73.31 o -3 -5 1 5497.64 5568.29 630.67 o -2 -5 1 620.52 634.07 76.38 o -1 -5 1 4495.58 4740.56 214.91 o 0 -5 1 17089.78 17031.23 1289.60 o 1 -5 1 42.48 73.36 24.17 o 2 -5 1 15370.99 15936.13 1610.44 o 3 -5 1 609.92 659.66 89.44 o 4 -5 1 1113.40 1262.02 185.68 o -4 -4 1 159.92 149.60 61.08 o -3 -4 1 2152.41 2175.87 231.72 o -2 -4 1 10100.54 10118.88 890.41 o -1 -4 1 31.45 73.05 12.06 o 0 -4 1 35476.19 36869.03 3293.73 o 1 -4 1 2935.37 2939.78 64.18 o 2 -4 1 8093.35 8567.62 510.65 o 3 -4 1 515.41 525.04 51.45 o 4 -4 1 9.49 1.20 18.90 o -4 -3 1 990.88 920.26 130.79 o -3 -3 1 289.02 307.73 53.64 o -2 -3 1 19553.37 19825.23 1723.81 o -1 -3 1 6261.48 7116.03 257.65 o 0 -3 1 23024.41 23903.83 2267.64 o 1 -3 1 7627.24 7667.13 454.70 o 2 -3 1 2.86 4.60 9.09 o 3 -3 1 11350.04 11275.34 819.93 o 4 -3 1 89.70 107.44 26.82 o 5 -3 1 692.47 759.69 197.93 o -4 -2 1 1893.07 1960.67 222.77 o -3 -2 1 963.11 857.98 85.90 o -2 -2 1 9300.12 9373.09 350.85 o -1 -2 1 6697.41 7575.45 256.82 o 0 -2 1 738.39 710.64 133.28 o 1 -2 1 108607.67 125320.91 8907.23 o 2 -2 1 3188.76 3004.22 176.87 o 3 -2 1 6884.14 6482.24 408.01 o 4 -2 1 43.08 43.87 16.88 o 5 -2 1 9.11 2.34 39.50 o -5 -1 1 35.08 31.54 30.92 o -4 -1 1 1151.86 1124.93 130.03 o -3 -1 1 1034.51 855.90 67.64 o -2 -1 1 51.32 65.50 16.74 o -1 -1 1 66570.52 66427.65 2684.10 o 1 -1 1 16103.35 17415.54 699.96 o 2 -1 1 1225.42 1209.07 52.97 o 3 -1 1 57.04 94.88 13.55 o 4 -1 1 4112.91 4305.86 334.47 o 5 -1 1 60.49 95.41 63.24 o -5 0 1 119.08 184.14 57.92 o -4 0 1 16.35 57.18 48.01 o -3 0 1 6191.68 5706.08 372.42 o -2 0 1 3910.56 3622.60 169.24 o -1 0 1 23436.25 25976.40 1199.56 o 1 0 1 72.81 76.48 8.79 o 2 0 1 37177.34 39729.90 2357.62 o 3 0 1 909.15 839.71 49.53 o 4 0 1 5172.86 5005.37 514.37 o 5 0 1 8.77 17.89 25.17 o -5 1 1 377.93 522.62 116.71 o -4 1 1 515.24 510.86 58.56 o -3 1 1 3343.67 3052.71 181.60 o -2 1 1 1621.92 1531.99 81.03 o -1 1 1 627.96 705.11 28.88 o 1 1 1 392.36 409.63 13.82 o 2 1 1 35963.75 35301.48 1873.94 o 3 1 1 13.34 14.18 8.79 o 4 1 1 95.02 157.76 40.18 o 5 1 1 687.50 656.64 116.57 o -5 2 1 288.88 442.29 142.45 o -4 2 1 426.11 385.23 47.35 o -3 2 1 15.62 25.57 10.17 o -2 2 1 12855.09 12286.31 628.04 o -1 2 1 1714.00 1628.15 105.12 o 0 2 1 49437.27 40513.08 1351.19 o 1 2 1 937.23 964.54 26.10 o 2 2 1 545.94 506.65 19.16 o 3 2 1 8365.57 8718.57 822.41 o 4 2 1 268.04 336.28 63.73 o 5 2 1 1665.24 1755.93 263.21 o -5 3 1 7.01 17.33 47.15 o -4 3 1 1900.29 1898.81 170.29 o -3 3 1 666.07 618.81 70.28 o -2 3 1 4423.96 4150.40 294.84 o -1 3 1 14.74 29.79 7.53 o 0 3 1 499.53 468.93 68.50 o 1 3 1 32995.96 33509.68 1925.87 o 2 3 1 1885.12 1902.97 131.53 o 3 3 1 14160.32 13584.70 1355.18 o 4 3 1 5.24 0.00 24.34 o 5 3 1 251.06 210.95 67.59 o -4 4 1 569.63 546.13 67.96 o -3 4 1 110.26 168.19 22.03 o -2 4 1 51.31 100.65 40.25 o -1 4 1 21416.57 23462.87 2049.20 o 0 4 1 1462.70 1418.82 49.35 o 1 4 1 19142.32 21756.75 1694.57 o 2 4 1 205.40 380.90 119.25 o 3 4 1 924.27 937.76 104.67 o 4 4 1 1009.16 1101.34 177.90 o -4 5 1 69.22 44.53 39.47 o -3 5 1 4710.02 4746.00 474.11 o -2 5 1 1967.26 2131.66 191.87 o -1 5 1 12402.81 12896.09 1150.27 o 0 5 1 152.66 177.84 32.13 o 1 5 1 53.31 62.02 11.59 o 2 5 1 5299.96 5173.81 472.65 o 3 5 1 490.60 523.48 74.58 o 4 5 1 3576.09 4085.75 580.48 o -4 6 1 304.75 317.67 67.54 o -3 6 1 2517.95 2348.22 273.51 o -2 6 1 3.95 54.38 35.32 o -1 6 1 835.10 972.74 102.33 o 0 6 1 10623.15 11628.20 883.52 o 1 6 1 773.32 659.77 44.94 o 2 6 1 10899.82 11132.14 1157.72 o 3 6 1 5.59 0.78 21.54 o 4 6 1 511.33 528.99 118.29 o -4 7 1 88.04 50.06 53.37 o -3 7 1 73.99 135.74 43.26 o -2 7 1 5185.48 5577.64 649.49 o -1 7 1 1176.83 1125.89 138.88 o 0 7 1 11995.13 12856.66 1548.18 o 1 7 1 31.46 33.33 14.17 o 2 7 1 288.05 250.23 52.14 o 3 7 1 1485.26 1535.64 235.23 o 4 7 1 244.19 261.94 120.21 o -4 8 1 775.99 1077.22 236.66 o -3 8 1 203.97 213.61 73.27 o -2 8 1 4886.69 4858.83 600.74 o -1 8 1 768.39 832.29 122.07 o 0 8 1 271.08 280.58 29.07 o 1 8 1 3427.19 2886.45 390.71 o 2 8 1 1815.01 1757.27 279.58 o 3 8 1 2792.16 2983.32 443.42 o 4 8 1 3.00 8.38 35.75 o -3 9 1 349.66 299.93 99.52 o -2 9 1 276.48 250.50 85.82 o -1 9 1 2046.37 2064.27 273.16 o 0 9 1 2370.45 2158.10 378.32 o 1 9 1 7487.68 5980.51 639.16 o 2 9 1 54.02 142.26 53.01 o 3 9 1 448.00 557.12 141.39 o -3 10 1 320.21 461.93 136.15 o -2 10 1 146.00 125.08 56.86 o -1 10 1 6643.77 7321.68 2088.74 o 0 10 1 741.40 819.48 224.62 o 1 10 1 578.56 442.02 86.01 o 2 10 1 642.78 636.10 117.93 o 3 10 1 523.90 525.77 130.43 o -3 11 1 1172.05 1300.57 302.69 o -2 11 1 114.81 142.84 61.75 o -1 11 1 198.69 223.20 66.24 o 0 11 1 374.57 555.19 184.72 o 1 11 1 817.61 653.29 122.20 o 2 11 1 1986.80 1846.53 276.08 o -2 12 1 30.21 53.67 60.34 o -1 12 1 57.90 108.53 59.09 o 0 12 1 1949.63 2190.56 873.27 o 1 12 1 229.06 327.86 286.85 o 2 12 1 616.74 421.46 101.08 o -1 13 1 17.08 5.14 40.22 o 0 13 1 749.65 473.81 285.36 o 1 13 1 9.79 0.00 103.43 o -1 -12 2 24.55 0.00 143.32 o 0 -12 2 1124.49 1209.91 208.32 o 1 -12 2 171.35 229.06 71.73 o -2 -11 2 459.01 463.77 94.68 o -1 -11 2 362.47 371.54 302.22 o 0 -11 2 84.04 154.31 135.44 o 1 -11 2 1781.27 1898.76 754.87 o 2 -11 2 551.39 581.89 149.06 o -2 -10 2 31.52 28.35 28.15 o -1 -10 2 1943.04 1912.66 574.53 o 0 -10 2 276.26 260.17 43.73 o 1 -10 2 2941.93 3108.59 1047.98 o 2 -10 2 381.16 383.84 89.35 o 3 -10 2 1.56 0.00 44.97 o -3 -9 2 1105.32 1278.59 495.34 o -2 -9 2 32.57 27.37 28.71 o -1 -9 2 3074.81 2923.29 307.58 o 0 -9 2 1383.84 1409.39 177.48 o 1 -9 2 9.13 6.40 25.06 o 2 -9 2 2213.52 1922.67 257.66 o 3 -9 2 466.64 488.79 106.08 o -3 -8 2 809.45 859.70 257.12 o -2 -8 2 987.99 977.56 140.16 o -1 -8 2 196.82 176.49 22.70 o 0 -8 2 6328.83 6024.94 555.72 o 1 -8 2 526.82 552.65 75.71 o 2 -8 2 3016.83 3126.12 399.72 o 3 -8 2 48.26 82.31 44.96 o 4 -8 2 154.30 210.13 82.57 o -4 -7 2 60.11 28.10 65.50 o -3 -7 2 231.77 309.76 76.20 o -2 -7 2 5218.38 5173.02 910.52 o -1 -7 2 651.32 629.40 59.21 o 0 -7 2 5847.28 5415.71 434.42 o 1 -7 2 2125.94 1990.65 107.93 o 2 -7 2 536.19 529.41 118.59 o 3 -7 2 3097.32 3211.69 412.60 o 4 -7 2 213.46 281.54 90.17 o -4 -6 2 843.57 842.60 160.25 o -3 -6 2 323.70 416.76 80.50 o -2 -6 2 3971.58 4089.10 760.99 o -1 -6 2 3924.83 3739.39 265.41 o 0 -6 2 279.13 281.69 28.92 o 1 -6 2 11623.72 9524.47 925.20 o 2 -6 2 1296.47 1317.19 141.11 o 3 -6 2 3011.77 3093.75 353.72 o 4 -6 2 0.05 4.44 28.05 o -4 -5 2 1077.10 1303.83 196.60 o -3 -5 2 413.57 402.32 73.49 o -2 -5 2 10.90 100.12 30.09 o -1 -5 2 13357.28 14216.49 794.06 o 0 -5 2 6585.71 6308.43 408.24 o 1 -5 2 16155.78 15794.23 704.29 o 2 -5 2 889.51 938.14 101.53 o 3 -5 2 332.48 419.97 67.78 o 4 -5 2 2094.62 2248.53 305.25 o -4 -4 2 0.37 3.66 53.59 o -3 -4 2 2202.94 2178.15 232.26 o -2 -4 2 2055.52 2171.38 199.15 o -1 -4 2 16427.95 15547.81 1217.60 o 0 -4 2 1870.97 1832.02 70.16 o 1 -4 2 495.11 503.14 19.32 o 2 -4 2 20947.52 23359.56 1606.36 o 3 -4 2 663.22 730.59 89.48 o 4 -4 2 2295.49 2559.06 308.64 o -4 -3 2 147.07 213.66 56.08 o -3 -3 2 4480.77 4564.49 432.23 o -2 -3 2 13.21 14.25 6.76 o -1 -3 2 1053.20 1068.41 39.94 o 0 -3 2 43841.58 46056.66 3006.44 o 1 -3 2 4744.09 4685.67 185.96 o 2 -3 2 11401.04 12055.63 850.60 o 3 -3 2 1.40 48.76 15.73 o 4 -3 2 338.09 371.88 54.62 o 5 -3 2 728.06 795.64 196.93 o -4 -2 2 6.98 33.13 26.31 o -3 -2 2 628.90 672.21 73.38 o -2 -2 2 7220.49 7287.35 313.28 o -1 -2 2 6382.34 6703.78 233.63 o 0 -2 2 24376.19 24242.67 2126.81 o 1 -2 2 299.09 299.17 17.71 o 2 -2 2 3107.51 2959.95 147.75 o 3 -2 2 10042.82 11391.63 888.07 o 4 -2 2 176.40 159.25 32.68 o 5 -2 2 1389.91 1522.55 344.19 o -4 -1 2 607.34 645.46 88.04 o -3 -1 2 1316.16 1352.28 91.64 o -2 -1 2 9985.64 10577.24 755.93 o -1 -1 2 28.56 38.15 4.99 o 0 -1 2 7699.66 8526.37 936.96 o 1 -1 2 17862.28 16960.85 948.83 o 2 -1 2 434.29 444.81 31.05 o 3 -1 2 13512.66 13760.55 977.21 o 4 -1 2 193.16 247.15 49.53 o 5 -1 2 175.26 327.51 137.39 o -4 0 2 1898.00 1929.34 197.68 o -3 0 2 122.71 107.83 17.50 o -2 0 2 1941.43 1964.14 114.06 o -1 0 2 7835.91 7432.43 282.58 o 1 0 2 61622.21 58264.92 2753.86 o 2 0 2 4074.97 3763.59 234.30 o 3 0 2 1711.08 1708.63 89.82 o 4 0 2 2014.17 1723.27 126.47 o 5 0 2 18.86 56.47 36.98 o -5 1 2 19.48 0.00 27.48 o -4 1 2 307.32 254.15 43.26 o -3 1 2 2142.23 2151.51 357.57 o -2 1 2 994.00 943.50 52.37 o -1 1 2 10980.37 10511.95 811.11 o 0 1 2 1337.21 1417.73 40.76 o 1 1 2 3623.55 3816.43 138.56 o 2 1 2 11704.02 11774.66 543.22 o 3 1 2 189.43 160.97 15.84 o 4 1 2 6102.14 5821.69 615.36 o 5 1 2 68.90 107.18 50.20 o -5 2 2 350.62 386.58 131.23 o -4 2 2 360.37 270.33 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