# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' alg10' _shelx_refln_list_code 4 _shelx_F_calc_maximum 210.37 _exptl_crystal_F_000 826.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8492 _cell_length_b 12.7740 _cell_length_c 16.0631 _cell_angle_alpha 74.547 _cell_angle_beta 75.384 _cell_angle_gamma 68.257 _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 3 0 0 103.78 28.42 19.21 o 4 0 0 0.99 -25.70 27.25 o 5 0 0 460.86 452.76 36.43 o 6 0 0 1725.26 1731.77 62.42 o 7 0 0 1.71 39.57 33.86 o 8 0 0 5348.20 5460.16 214.62 o 9 0 0 107.65 73.81 24.91 o 10 0 0 891.07 842.01 132.85 o 11 0 0 307.33 238.90 70.03 o -10 1 0 8.00 61.79 45.33 o -9 1 0 329.44 305.19 31.50 o -8 1 0 106.14 78.37 27.15 o -7 1 0 434.87 499.95 27.76 o -6 1 0 107.22 62.80 24.40 o -5 1 0 626.87 655.52 37.97 o -4 1 0 325.71 323.07 33.53 o -3 1 0 849.57 780.59 28.59 o -1 1 0 16101.46 17712.42 786.94 o 3 1 0 34.87 -35.96 28.29 o 4 1 0 309.32 257.23 21.48 o 5 1 0 4692.69 4848.67 121.10 o 6 1 0 176.00 157.67 26.04 o 7 1 0 54.04 69.38 33.19 o 8 1 0 0.12 22.58 25.67 o 9 1 0 4400.11 4232.04 173.55 o 10 1 0 8.66 -2.30 37.97 o 11 1 0 260.60 197.59 68.82 o -10 2 0 164.92 169.05 43.77 o -9 2 0 1103.26 1187.06 61.43 o -8 2 0 597.17 586.99 81.84 o -7 2 0 159.75 184.41 27.94 o -6 2 0 1236.00 1304.80 43.40 o -5 2 0 109.93 129.15 27.78 o -4 2 0 5739.55 5895.85 127.15 o -3 2 0 656.77 640.47 30.57 o -2 2 0 59.08 -31.79 21.19 o 0 2 0 2442.68 2709.03 150.13 o 1 2 0 2177.60 2523.50 147.22 o 3 2 0 6200.54 6186.35 296.72 o 4 2 0 1643.89 1486.45 47.66 o 5 2 0 3035.83 3192.97 73.01 o 6 2 0 184.00 156.48 36.77 o 7 2 0 553.65 583.88 38.70 o 8 2 0 5856.48 5825.66 181.74 o 9 2 0 1270.70 1353.80 79.59 o 10 2 0 1274.16 1117.62 68.41 o 11 2 0 27.46 -31.71 65.46 o -10 3 0 86.13 -22.00 42.92 o -9 3 0 252.50 335.71 102.18 o -8 3 0 42.82 8.18 27.60 o -7 3 0 3070.19 3247.72 93.34 o -6 3 0 608.02 699.40 35.63 o -5 3 0 4099.93 4570.57 110.96 o -4 3 0 25.33 32.39 18.52 o -3 3 0 6855.95 7434.11 182.33 o -2 3 0 4253.46 4462.38 113.67 o -1 3 0 491.91 347.78 50.74 o 2 3 0 2380.54 2699.15 99.50 o 3 3 0 281.21 281.72 30.12 o 4 3 0 1457.75 1293.78 46.80 o 5 3 0 1811.50 1829.03 70.15 o 6 3 0 565.23 577.43 26.46 o 7 3 0 3374.29 3470.04 82.85 o 8 3 0 39.52 104.32 20.26 o 9 3 0 454.00 394.90 30.84 o 10 3 0 85.13 84.69 40.17 o 11 3 0 46.48 88.22 46.26 o -9 4 0 5.66 -17.86 44.73 o -8 4 0 34.60 93.10 55.16 o -7 4 0 243.45 279.96 29.67 o -6 4 0 2838.86 3039.81 84.56 o -5 4 0 5.75 9.09 19.48 o -4 4 0 9107.03 10071.17 213.95 o -3 4 0 906.44 1036.95 33.30 o -2 4 0 1186.64 1183.80 33.48 o -1 4 0 7280.56 7470.70 177.89 o 0 4 0 1062.10 1005.98 42.32 o 1 4 0 994.63 956.11 88.48 o 2 4 0 3595.54 3676.75 145.53 o 3 4 0 779.95 819.85 45.24 o 4 4 0 4230.99 3800.53 119.08 o 5 4 0 21.08 -30.10 23.88 o 6 4 0 2856.32 2929.17 89.31 o 7 4 0 36.54 71.42 44.54 o 8 4 0 123.67 225.41 58.83 o 9 4 0 138.28 100.43 22.51 o 10 4 0 217.98 219.18 49.31 o 11 4 0 326.25 277.08 40.35 o -9 5 0 204.11 138.70 52.79 o -8 5 0 88.82 95.30 37.90 o -7 5 0 908.29 977.12 41.91 o -6 5 0 1150.23 1181.47 41.09 o -5 5 0 2955.48 3372.30 76.11 o -4 5 0 791.27 801.77 31.59 o -3 5 0 3389.14 3747.63 98.17 o -2 5 0 858.90 783.24 25.88 o -1 5 0 4287.35 4476.40 103.37 o 0 5 0 297.28 229.97 23.00 o 1 5 0 7254.28 7111.45 231.90 o 2 5 0 167.66 137.94 24.89 o 3 5 0 5178.28 5043.37 169.23 o 4 5 0 850.00 846.88 32.71 o 5 5 0 12883.78 13224.23 397.96 o 6 5 0 103.54 158.68 30.80 o 7 5 0 3700.91 4026.90 164.64 o 8 5 0 248.29 268.52 33.37 o 9 5 0 860.15 885.10 37.09 o 10 5 0 98.67 93.66 28.80 o 11 5 0 97.97 103.73 49.53 o -8 6 0 280.67 277.63 48.04 o -7 6 0 0.12 5.59 21.58 o -6 6 0 1866.81 1994.52 72.01 o -5 6 0 1608.03 1694.52 46.58 o -4 6 0 103.78 165.09 24.37 o -3 6 0 564.47 695.29 38.32 o -2 6 0 643.28 568.47 27.91 o -1 6 0 1996.88 1971.98 54.53 o 0 6 0 2933.50 2926.34 97.49 o 1 6 0 29.23 46.51 17.25 o 2 6 0 190.84 291.36 28.63 o 3 6 0 2237.23 2490.21 79.77 o 4 6 0 1632.65 1423.92 47.70 o 5 6 0 546.46 489.94 27.40 o 6 6 0 3698.23 3762.92 116.91 o 7 6 0 19.08 -17.28 29.20 o 8 6 0 614.15 668.41 39.79 o 9 6 0 29.85 0.81 25.01 o 10 6 0 34.91 42.67 41.85 o 11 6 0 17.27 -18.40 58.37 o -8 7 0 33.34 69.14 53.78 o -7 7 0 250.50 271.93 31.47 o -6 7 0 475.88 485.27 26.70 o -5 7 0 2451.16 2569.03 88.41 o -4 7 0 594.77 601.49 30.50 o -3 7 0 177.63 224.89 27.22 o -2 7 0 261.42 294.21 25.25 o -1 7 0 1524.70 1473.97 48.01 o 0 7 0 627.04 579.01 24.78 o 1 7 0 195.84 92.94 24.15 o 2 7 0 75.27 1.25 36.37 o 3 7 0 6002.32 6068.77 200.08 o 4 7 0 2044.23 2266.04 76.16 o 5 7 0 646.47 654.26 30.12 o 6 7 0 3362.24 3512.88 126.78 o 7 7 0 726.18 743.52 60.03 o 8 7 0 32.97 -1.20 33.80 o 9 7 0 922.62 927.56 90.62 o 10 7 0 5.17 -29.04 30.24 o 11 7 0 352.39 335.40 47.26 o -7 8 0 1.12 -7.38 30.99 o -6 8 0 1289.84 1260.32 55.47 o -5 8 0 1353.29 1295.22 38.90 o -4 8 0 828.98 825.94 44.44 o -3 8 0 24.23 0.13 42.91 o -2 8 0 338.32 313.63 43.08 o -1 8 0 415.24 385.20 27.56 o 0 8 0 7275.40 7339.21 213.71 o 1 8 0 493.20 440.74 41.17 o 2 8 0 4838.67 4797.61 162.48 o 3 8 0 800.42 830.02 35.26 o 4 8 0 714.71 796.32 87.44 o 5 8 0 311.25 334.67 56.45 o 6 8 0 384.51 361.47 23.80 o 7 8 0 159.82 173.18 26.91 o 8 8 0 2305.12 2399.86 82.16 o 9 8 0 57.76 85.01 36.64 o 10 8 0 72.02 71.50 32.09 o 11 8 0 46.08 52.70 34.17 o -6 9 0 49.62 20.40 48.26 o -5 9 0 99.27 112.79 24.51 o -4 9 0 30.15 55.44 28.36 o -3 9 0 2.41 -52.33 34.89 o -2 9 0 45.93 33.95 24.20 o -1 9 0 4111.37 3985.15 121.77 o 0 9 0 475.09 473.40 28.12 o 1 9 0 3176.92 3134.38 76.37 o 2 9 0 145.84 119.06 23.20 o 3 9 0 1380.24 1383.21 72.52 o 4 9 0 924.80 983.81 53.38 o 5 9 0 326.28 364.53 36.20 o 6 9 0 149.34 234.09 77.00 o 7 9 0 136.59 129.51 15.14 o 8 9 0 57.63 28.19 50.94 o 9 9 0 181.23 173.08 27.49 o 10 9 0 0.42 -38.22 25.48 o 11 9 0 437.20 481.29 85.11 o -5 10 0 40.09 11.18 25.64 o -4 10 0 533.28 566.10 45.44 o -3 10 0 126.42 122.10 72.20 o -2 10 0 439.21 395.92 29.49 o -1 10 0 1690.46 1572.39 60.84 o 0 10 0 5081.26 4757.26 148.42 o 1 10 0 683.88 715.90 32.62 o 2 10 0 1139.31 1221.87 50.64 o 3 10 0 11.35 129.94 62.89 o 4 10 0 1844.31 1967.02 93.59 o 5 10 0 19.68 30.72 30.79 o 6 10 0 288.02 310.60 50.67 o 7 10 0 16.67 -31.40 42.88 o 8 10 0 2142.76 2078.21 103.32 o 9 10 0 208.21 191.43 39.18 o 10 10 0 1348.77 1329.11 149.58 o -4 11 0 1.90 -26.22 32.83 o -3 11 0 530.85 461.60 31.05 o -2 11 0 18.00 -2.46 28.05 o -1 11 0 646.26 655.69 40.72 o 0 11 0 598.13 545.68 30.89 o 1 11 0 1675.23 1625.45 69.88 o 2 11 0 423.78 363.22 35.05 o 3 11 0 13.69 -55.08 36.72 o 4 11 0 231.49 209.32 56.41 o 5 11 0 123.44 75.03 46.92 o 6 11 0 113.95 57.92 30.28 o 7 11 0 414.39 386.93 33.51 o 8 11 0 88.11 121.95 44.41 o 9 11 0 866.80 783.41 96.15 o 10 11 0 257.33 198.71 51.45 o -3 12 0 100.94 101.56 31.79 o -2 12 0 281.64 267.35 77.99 o -1 12 0 709.11 632.42 54.95 o 0 12 0 661.95 575.90 32.80 o 1 12 0 379.61 375.71 39.21 o 2 12 0 301.18 238.67 28.29 o 3 12 0 86.57 94.74 25.64 o 4 12 0 135.84 121.46 26.35 o 5 12 0 51.87 10.25 28.29 o 6 12 0 588.72 620.34 49.44 o 7 12 0 393.99 336.94 40.42 o 8 12 0 359.26 370.76 50.52 o 9 12 0 271.03 330.67 39.35 o -2 13 0 248.27 205.66 29.83 o -1 13 0 109.97 115.96 36.23 o 0 13 0 316.54 420.95 60.26 o 1 13 0 506.44 487.79 52.97 o 2 13 0 21.42 -4.37 23.47 o 3 13 0 559.57 759.61 54.41 o 4 13 0 50.63 52.23 32.54 o 5 13 0 682.02 652.65 54.38 o 6 13 0 7.89 -46.30 34.69 o 7 13 0 358.70 359.66 38.03 o 8 13 0 33.47 53.11 30.78 o 9 13 0 221.27 209.12 48.30 o 0 14 0 1.22 -33.16 38.78 o 1 14 0 11.29 -29.69 37.54 o 2 14 0 469.46 453.88 45.35 o 3 14 0 153.80 173.59 35.42 o 4 14 0 352.90 306.35 34.80 o 5 14 0 140.10 131.62 37.26 o 6 14 0 160.98 137.78 33.90 o 7 14 0 66.25 -13.22 41.44 o 3 15 0 569.48 700.76 93.74 o 5 15 0 493.01 631.09 83.17 o -7 -14 1 607.58 676.74 188.09 o -6 -14 1 114.83 84.41 34.07 o -5 -14 1 53.05 150.42 78.24 o -4 -14 1 229.64 247.72 61.03 o -3 -14 1 911.25 931.84 48.83 o -2 -14 1 9.55 8.12 25.18 o -1 -14 1 777.61 670.20 67.02 o 0 -14 1 15.50 18.53 40.12 o -8 -13 1 175.18 195.30 51.90 o -7 -13 1 174.79 172.56 44.48 o -6 -13 1 578.04 456.38 48.05 o -5 -13 1 328.42 274.83 49.26 o -4 -13 1 473.43 401.08 105.79 o -3 -13 1 123.54 154.77 59.35 o -2 -13 1 235.32 235.31 26.80 o -1 -13 1 9.56 54.78 48.07 o 0 -13 1 29.31 39.16 24.06 o 1 -13 1 260.91 214.13 32.44 o 2 -13 1 499.49 497.98 66.46 o -9 -12 1 521.30 464.42 73.47 o -8 -12 1 49.73 49.39 35.05 o -7 -12 1 1474.57 1576.16 91.50 o -6 -12 1 103.35 36.01 32.16 o -5 -12 1 534.88 659.02 55.06 o -4 -12 1 47.26 76.68 45.40 o -3 -12 1 593.94 560.79 62.60 o -2 -12 1 1.62 14.47 18.88 o -1 -12 1 798.40 699.77 44.94 o 0 -12 1 4.10 21.77 23.16 o 1 -12 1 1736.60 1643.98 64.94 o 2 -12 1 17.48 -5.39 24.97 o 3 -12 1 869.52 797.49 67.91 o -10 -11 1 412.20 400.44 60.29 o -9 -11 1 104.11 131.26 59.84 o -8 -11 1 1713.29 1767.36 106.11 o -7 -11 1 387.49 476.40 56.67 o -6 -11 1 37.02 -0.10 27.80 o -5 -11 1 249.92 237.00 30.77 o -4 -11 1 50.65 38.16 30.23 o -3 -11 1 605.75 486.82 45.13 o -2 -11 1 440.68 389.62 53.33 o -1 -11 1 59.74 33.30 19.60 o 0 -11 1 545.85 504.43 31.62 o 1 -11 1 56.45 27.66 25.42 o 2 -11 1 1379.34 1137.05 51.11 o 3 -11 1 239.60 260.83 45.88 o 4 -11 1 1108.42 1093.18 53.34 o -10 -10 1 2.83 -5.65 60.57 o -9 -10 1 204.51 190.03 33.16 o -8 -10 1 8.15 34.96 34.03 o -7 -10 1 302.71 314.97 34.57 o -6 -10 1 0.18 -41.83 36.29 o -5 -10 1 1472.15 1437.47 74.47 o -4 -10 1 484.14 492.06 36.13 o -3 -10 1 14.81 53.70 49.88 o -2 -10 1 300.62 354.45 26.17 o -1 -10 1 600.16 615.23 30.33 o 0 -10 1 17.77 -21.26 22.56 o 1 -10 1 1212.34 1068.78 38.32 o 2 -10 1 201.29 222.43 26.07 o 3 -10 1 1367.32 1298.92 54.38 o 4 -10 1 251.88 236.42 27.34 o 5 -10 1 321.61 408.50 77.51 o -10 -9 1 426.98 400.07 36.28 o -9 -9 1 48.30 -15.08 20.05 o -8 -9 1 1755.81 1809.71 68.11 o -7 -9 1 16.54 -24.26 74.49 o -6 -9 1 1587.71 1740.29 67.49 o -5 -9 1 730.48 715.33 55.24 o -4 -9 1 444.97 363.02 41.38 o -3 -9 1 878.86 862.32 58.75 o -2 -9 1 4725.76 4736.13 138.05 o -1 -9 1 344.07 350.97 28.34 o 0 -9 1 3561.99 3523.76 88.09 o 1 -9 1 110.15 181.20 31.69 o 2 -9 1 99.94 108.43 45.81 o 3 -9 1 14.35 24.97 22.34 o 4 -9 1 1397.24 1354.27 48.76 o 5 -9 1 96.69 81.16 34.01 o 6 -9 1 986.79 888.46 73.34 o -11 -8 1 143.66 132.88 36.78 o -10 -8 1 5.25 -40.81 27.21 o -9 -8 1 450.19 473.60 46.28 o -8 -8 1 38.62 32.51 32.59 o -7 -8 1 608.07 669.64 35.64 o -6 -8 1 288.73 322.41 44.27 o -5 -8 1 0.67 -5.36 35.10 o -4 -8 1 350.65 418.33 31.69 o -3 -8 1 4156.49 4471.63 117.48 o -2 -8 1 290.71 271.80 15.72 o -1 -8 1 3015.97 2987.54 99.95 o 0 -8 1 41.56 9.20 33.75 o 1 -8 1 725.80 726.85 28.81 o 2 -8 1 221.00 195.54 37.47 o 3 -8 1 377.34 316.96 44.11 o 4 -8 1 188.76 185.36 31.45 o 5 -8 1 177.40 169.09 24.94 o 6 -8 1 44.64 33.00 29.92 o 7 -8 1 707.09 744.49 50.62 o -11 -7 1 100.84 61.95 34.43 o -10 -7 1 736.76 814.69 49.82 o -9 -7 1 380.53 330.44 22.95 o -8 -7 1 128.35 60.09 40.44 o -7 -7 1 305.12 293.52 49.57 o -6 -7 1 818.09 846.29 74.99 o -5 -7 1 290.80 387.74 34.21 o -4 -7 1 5947.40 5668.29 233.86 o -3 -7 1 5.58 -25.19 25.06 o -2 -7 1 6626.68 6467.96 196.85 o -1 -7 1 67.58 15.56 30.38 o 0 -7 1 5339.20 5030.76 169.07 o 1 -7 1 20.48 28.30 28.84 o 2 -7 1 1539.17 1567.51 48.96 o 3 -7 1 2051.37 2061.98 63.96 o 4 -7 1 415.90 497.14 31.65 o 5 -7 1 84.23 117.40 24.19 o 6 -7 1 4171.13 4314.87 117.47 o 7 -7 1 3.11 2.21 21.16 o 8 -7 1 1564.95 1336.20 148.22 o -11 -6 1 495.05 471.74 50.12 o -10 -6 1 290.11 317.12 33.73 o -9 -6 1 504.11 525.23 32.28 o -8 -6 1 17.73 -21.82 46.31 o -7 -6 1 2401.28 2593.93 113.11 o -6 -6 1 83.83 90.46 31.10 o -5 -6 1 1463.58 1300.25 53.45 o -4 -6 1 351.55 265.00 29.30 o -3 -6 1 1870.81 1837.64 69.71 o -2 -6 1 538.61 526.03 36.93 o -1 -6 1 7803.36 7427.66 349.49 o 0 -6 1 169.78 160.61 25.65 o 1 -6 1 657.44 621.55 45.66 o 2 -6 1 64.53 76.90 29.96 o 3 -6 1 487.25 452.98 43.68 o 4 -6 1 452.06 511.20 23.46 o 5 -6 1 2579.12 2635.24 71.78 o 6 -6 1 222.28 249.41 35.57 o 7 -6 1 3131.77 3010.28 82.35 o 8 -6 1 8.83 5.52 42.73 o -11 -5 1 238.38 175.96 38.78 o -10 -5 1 134.62 163.11 36.12 o -9 -5 1 7.32 15.00 21.54 o -8 -5 1 1376.88 1364.25 49.41 o -7 -5 1 64.77 110.78 31.58 o -6 -5 1 158.61 235.13 54.91 o -5 -5 1 446.02 540.38 46.56 o -4 -5 1 1836.73 1686.21 56.71 o -3 -5 1 4503.84 4577.98 128.41 o -2 -5 1 5094.40 4663.90 149.28 o -1 -5 1 809.58 661.88 37.81 o 0 -5 1 4657.02 4801.83 146.61 o 1 -5 1 150.85 179.90 20.04 o 2 -5 1 258.24 248.57 22.58 o 3 -5 1 40.63 -9.05 25.32 o 4 -5 1 2194.90 2421.30 51.30 o 5 -5 1 608.54 717.91 30.70 o 6 -5 1 307.56 315.83 20.83 o 7 -5 1 421.72 467.41 28.63 o 8 -5 1 1826.29 1970.72 89.87 o 9 -5 1 23.85 51.41 43.11 o -11 -4 1 305.21 334.95 37.77 o -10 -4 1 87.39 169.08 40.09 o -9 -4 1 574.50 571.26 32.55 o -8 -4 1 512.63 534.35 31.97 o -7 -4 1 2348.92 2239.28 62.63 o -6 -4 1 145.72 184.39 23.98 o -5 -4 1 8358.58 8445.12 240.26 o -4 -4 1 4787.76 5091.91 171.53 o -3 -4 1 10882.31 10689.18 449.95 o -2 -4 1 25.90 0.07 21.85 o -1 -4 1 2111.63 2181.12 86.90 o 0 -4 1 2992.04 3093.24 114.65 o 1 -4 1 10831.67 10736.28 275.17 o 2 -4 1 5.31 36.20 19.00 o 3 -4 1 3552.00 3813.50 88.26 o 4 -4 1 40.32 51.82 20.57 o 5 -4 1 4270.71 4521.21 116.97 o 6 -4 1 0.18 77.40 20.72 o 7 -4 1 836.20 801.73 41.61 o 8 -4 1 49.55 53.88 43.07 o 9 -4 1 887.96 797.27 79.54 o -11 -3 1 67.39 123.18 38.36 o -10 -3 1 258.35 308.90 66.91 o -9 -3 1 31.79 60.81 28.03 o -8 -3 1 1662.57 1606.33 47.65 o -7 -3 1 0.01 11.48 20.78 o -6 -3 1 1598.38 1620.65 53.22 o -5 -3 1 132.00 96.46 27.85 o -4 -3 1 195.53 105.92 24.56 o -3 -3 1 572.96 613.57 41.20 o -2 -3 1 103.45 -43.01 48.91 o -1 -3 1 1561.30 1818.28 59.72 o 0 -3 1 10984.67 11162.47 422.88 o 1 -3 1 390.46 391.79 29.07 o 2 -3 1 1220.15 1190.03 39.06 o 3 -3 1 866.11 890.43 24.32 o 4 -3 1 1651.93 1793.02 42.91 o 5 -3 1 295.03 405.11 44.01 o 6 -3 1 1699.64 1804.55 61.77 o 7 -3 1 1360.35 1333.29 48.21 o 8 -3 1 54.51 78.68 24.60 o 9 -3 1 0.19 -56.00 40.94 o 10 -3 1 153.13 147.80 90.06 o -11 -2 1 278.89 315.27 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