# # 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 222.14 _exptl_crystal_F_000 742.00 _reflns_d_resolution_high 0.8346 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3020 _cell_length_b 12.0330 _cell_length_c 12.1520 _cell_angle_alpha 70.582 _cell_angle_beta 85.923 _cell_angle_gamma 76.513 _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 8531.91 10280.71 510.20 o 3 0 0 9731.26 10479.65 523.20 o 4 0 0 6081.16 7114.58 362.17 o 5 0 0 4358.44 4615.97 244.10 o 6 0 0 9164.15 10027.15 511.41 o 7 0 0 685.89 795.68 65.42 o 8 0 0 2031.11 2423.01 147.68 o 9 0 0 3746.20 4105.23 156.52 o 10 0 0 181.95 220.88 46.50 o 11 0 0 865.60 878.58 77.32 o 12 0 0 949.06 947.54 84.69 o -11 1 0 1535.72 1564.95 109.31 o -10 1 0 933.61 998.27 79.01 o -9 1 0 520.21 498.75 39.42 o -8 1 0 5095.97 5399.41 196.34 o -7 1 0 1258.87 1516.16 65.24 o -6 1 0 769.84 846.13 43.57 o -5 1 0 11480.45 12585.38 420.62 o -4 1 0 387.62 336.51 41.53 o -3 1 0 2944.01 3284.95 115.35 o -2 1 0 1577.18 1459.15 53.84 o -1 1 0 646.79 699.40 27.41 o 0 1 0 8189.05 7872.49 341.77 o 1 1 0 35209.29 34668.45 1706.53 o 2 1 0 3515.67 3485.80 176.82 o 3 1 0 1161.65 1099.92 64.03 o 4 1 0 8917.78 9502.56 477.34 o 5 1 0 708.37 973.43 65.71 o 6 1 0 5727.56 5799.48 304.29 o 7 1 0 3640.19 4014.40 221.46 o 8 1 0 162.91 206.60 40.75 o 9 1 0 3319.33 4006.93 226.65 o 11 1 0 45.15 33.90 36.92 o 12 1 0 619.25 762.30 74.88 o -11 2 0 226.44 247.64 55.61 o -10 2 0 2101.71 2235.36 135.37 o -9 2 0 688.53 795.47 50.82 o -8 2 0 906.53 911.27 52.78 o -7 2 0 2692.37 2794.05 110.91 o -6 2 0 1900.63 1923.01 80.12 o -5 2 0 1611.30 1627.24 53.52 o -4 2 0 2692.88 2515.63 74.86 o -3 2 0 217.03 186.82 15.78 o -2 2 0 5787.79 6109.76 360.60 o -1 2 0 7596.87 7429.19 819.54 o 0 2 0 1037.24 937.66 37.45 o 1 2 0 8949.93 7616.13 378.25 o 2 2 0 106.96 144.08 14.40 o 3 2 0 720.62 666.64 41.56 o 5 2 0 6782.18 6685.19 342.20 o 6 2 0 172.41 153.37 29.78 o 7 2 0 4045.47 4174.62 228.02 o 8 2 0 4721.79 5180.32 281.19 o 9 2 0 631.83 638.77 68.03 o 10 2 0 1887.56 2401.85 161.61 o -11 3 0 500.84 522.33 65.83 o -10 3 0 762.15 774.03 73.37 o -9 3 0 2695.68 3031.31 127.26 o -8 3 0 521.79 497.25 41.61 o -7 3 0 118.23 124.29 26.68 o -6 3 0 3605.57 3906.45 146.83 o -5 3 0 4501.69 4971.59 178.82 o -4 3 0 7549.48 8116.36 278.48 o -3 3 0 3739.81 3478.28 125.92 o -2 3 0 8.69 5.44 7.77 o -1 3 0 1869.64 1599.55 201.81 o 0 3 0 18081.12 16049.61 529.24 o 1 3 0 11472.98 10792.30 537.19 o 2 3 0 1574.88 1848.99 99.61 o 3 3 0 1463.42 1240.51 70.99 o 4 3 0 693.31 940.81 57.88 o 5 3 0 4656.44 4502.94 233.65 o 6 3 0 1309.04 1305.36 79.88 o 7 3 0 38.95 37.15 16.83 o 8 3 0 796.89 769.21 56.77 o 9 3 0 2134.28 1875.52 112.96 o 10 3 0 1.46 19.45 45.74 o 11 3 0 812.12 881.19 94.56 o -10 4 0 95.58 88.00 44.47 o -9 4 0 459.55 458.71 44.10 o -8 4 0 3617.17 3920.68 155.17 o -7 4 0 1716.85 1881.58 85.80 o -6 4 0 688.32 711.80 45.44 o -5 4 0 5116.92 5034.72 183.34 o -4 4 0 676.49 701.11 39.55 o -3 4 0 5522.33 5813.82 204.70 o -2 4 0 7233.77 7190.17 765.90 o -1 4 0 67.60 79.55 8.82 o 0 4 0 3084.73 2819.66 104.23 o 1 4 0 8486.52 7628.03 387.31 o 2 4 0 3758.10 3640.97 190.58 o 3 4 0 1652.37 1431.50 82.60 o 4 4 0 4425.70 4464.86 231.67 o 5 4 0 1932.55 1995.45 111.98 o 6 4 0 2960.27 3019.49 163.99 o 7 4 0 3075.30 3217.44 175.31 o 8 4 0 5.59 0.75 16.37 o 9 4 0 5930.19 5629.97 296.57 o 10 4 0 717.81 681.50 76.51 o 11 4 0 109.45 163.70 61.94 o 12 4 0 985.14 1013.89 105.71 o -10 5 0 1254.10 1244.35 97.12 o -9 5 0 65.90 34.59 29.42 o -8 5 0 1172.38 1171.59 68.05 o -7 5 0 3923.50 4058.14 159.49 o -6 5 0 401.02 360.64 34.84 o -5 5 0 2008.30 1871.06 82.83 o -4 5 0 4317.78 4215.98 156.92 o -3 5 0 73.77 86.26 42.87 o -2 5 0 6161.72 6006.04 322.73 o -1 5 0 9280.12 8244.22 227.39 o 0 5 0 1082.17 1198.27 54.38 o 1 5 0 5734.58 5212.83 274.46 o 2 5 0 6990.11 7104.77 363.91 o 3 5 0 395.02 326.18 31.93 o 4 5 0 14475.83 13980.77 697.46 o 5 5 0 1276.57 1213.35 76.80 o 6 5 0 1168.85 1462.20 90.21 o 7 5 0 3724.28 3779.07 203.64 o 8 5 0 1831.45 1716.11 104.49 o 9 5 0 581.30 482.97 49.05 o 11 5 0 631.06 549.20 71.28 o 12 5 0 240.40 304.58 76.57 o -9 6 0 572.35 668.79 68.56 o -8 6 0 20.33 -25.65 24.43 o -7 6 0 1332.25 1411.49 76.35 o -6 6 0 785.36 813.69 53.27 o -5 6 0 78.76 60.61 24.57 o -4 6 0 2934.60 2917.69 177.63 o -3 6 0 3690.65 3328.28 128.60 o -2 6 0 678.00 665.38 40.03 o -1 6 0 2941.96 2354.14 73.30 o 0 6 0 4322.51 3496.89 199.46 o 1 6 0 5.27 13.24 18.87 o 2 6 0 3850.55 3626.34 199.17 o 3 6 0 467.29 377.03 38.14 o 4 6 0 1646.31 1437.36 89.51 o 5 6 0 6251.95 6100.40 316.54 o 6 6 0 1615.09 1735.85 104.55 o 7 6 0 865.04 1069.79 74.13 o 8 6 0 2894.14 2848.42 162.54 o 9 6 0 709.21 707.45 60.20 o 11 6 0 1172.30 1016.27 92.65 o -8 7 0 1003.07 1021.83 67.14 o -7 7 0 40.65 4.45 27.10 o -6 7 0 645.83 633.75 49.47 o -5 7 0 40.96 45.77 31.35 o -4 7 0 642.21 531.45 41.19 o -3 7 0 4278.91 3750.10 145.21 o -2 7 0 4571.36 3942.53 149.82 o -1 7 0 3836.55 3480.40 133.77 o 0 7 0 5171.22 4257.67 155.88 o 1 7 0 649.02 489.88 52.77 o 2 7 0 591.45 492.08 51.26 o 3 7 0 3697.37 3241.53 183.61 o 4 7 0 1024.58 960.08 69.25 o 5 7 0 1678.48 1597.52 100.72 o 6 7 0 2566.45 2412.30 140.31 o 7 7 0 891.61 948.18 70.24 o 8 7 0 454.61 439.90 46.79 o 10 7 0 125.82 117.72 47.02 o 11 7 0 635.39 565.17 68.44 o -8 8 0 1032.60 1100.93 73.15 o -7 8 0 924.23 952.29 64.95 o -6 8 0 270.87 328.95 44.46 o -5 8 0 228.32 295.53 43.62 o -4 8 0 202.56 258.94 55.35 o -3 8 0 201.51 197.16 56.37 o -2 8 0 3301.33 3062.51 123.96 o -1 8 0 1183.68 1011.20 71.43 o 0 8 0 294.41 227.55 45.05 o 1 8 0 2617.74 2212.98 90.14 o 2 8 0 355.10 282.29 45.05 o 3 8 0 656.44 501.49 54.97 o 4 8 0 4187.59 3871.02 217.74 o 5 8 0 169.98 126.78 31.00 o 6 8 0 1470.49 1318.53 90.91 o 7 8 0 1970.44 1874.76 117.55 o 8 8 0 249.34 246.54 39.88 o 10 8 0 877.36 755.22 73.95 o 11 8 0 63.43 82.14 49.11 o -7 9 0 1103.71 1218.78 77.73 o -6 9 0 478.93 522.68 48.95 o -5 9 0 1.85 -22.99 24.37 o -4 9 0 1707.39 1763.64 86.83 o -3 9 0 1262.32 1264.82 68.04 o -2 9 0 232.96 199.99 31.83 o -1 9 0 2504.28 2272.98 155.80 o 0 9 0 239.56 253.56 50.44 o 1 9 0 683.71 503.00 62.64 o 2 9 0 2480.07 2166.94 93.40 o 3 9 0 218.47 251.06 47.95 o 4 9 0 830.68 704.60 68.27 o 5 9 0 4246.81 4067.11 231.21 o 6 9 0 381.24 354.33 47.89 o 7 9 0 1710.91 1624.22 109.07 o 8 9 0 1414.79 1337.86 95.38 o 9 9 0 75.84 92.01 41.62 o 10 9 0 293.57 336.86 50.04 o -6 10 0 1307.24 1408.07 82.72 o -5 10 0 33.78 32.91 30.75 o -4 10 0 601.76 554.05 76.13 o -3 10 0 1929.73 1931.41 92.95 o -2 10 0 956.75 844.91 89.51 o -1 10 0 367.97 412.56 62.52 o 0 10 0 1449.44 1194.36 102.28 o 1 10 0 351.48 337.15 59.91 o 2 10 0 1081.90 890.65 84.35 o 3 10 0 1116.97 1075.59 57.38 o 4 10 0 383.26 356.58 32.03 o 5 10 0 482.62 436.88 57.41 o 6 10 0 1689.72 1546.96 111.16 o 7 10 0 170.42 139.49 39.76 o 8 10 0 575.81 519.31 40.43 o 9 10 0 976.27 909.92 78.48 o 10 10 0 2.97 17.94 36.45 o -4 11 0 72.10 77.71 32.38 o -3 11 0 578.57 486.98 74.88 o -2 11 0 1163.97 1247.60 114.94 o -1 11 0 461.07 576.89 76.45 o 0 11 0 298.31 321.07 63.80 o 1 11 0 1077.61 1023.93 97.17 o 2 11 0 81.04 98.22 43.30 o 3 11 0 1106.74 1206.61 104.08 o 4 11 0 1027.79 1102.10 59.42 o 5 11 0 17.71 27.45 22.50 o 6 11 0 995.35 1006.39 57.20 o 7 11 0 1237.86 1309.26 68.59 o 8 11 0 22.83 18.66 23.78 o 9 11 0 402.68 422.89 54.74 o -3 12 0 10.93 -23.39 40.98 o -2 12 0 364.21 432.76 78.19 o -1 12 0 331.16 414.47 76.04 o 0 12 0 31.74 24.73 41.33 o 1 12 0 523.10 519.43 73.66 o 2 12 0 956.10 1000.07 100.14 o 3 12 0 281.97 330.88 65.36 o 4 12 0 362.71 493.07 69.54 o 5 12 0 250.61 280.47 33.14 o 6 12 0 0.06 -2.56 22.75 o 7 12 0 614.25 667.27 48.47 o 8 12 0 383.83 497.31 43.38 o 0 13 0 265.04 381.15 74.13 o 1 13 0 0.88 -20.20 41.10 o 2 13 0 402.20 559.07 79.93 o 3 13 0 476.41 656.25 85.74 o 4 13 0 0.25 37.50 44.18 o 5 13 0 524.99 597.44 79.64 o 6 13 0 285.20 329.25 37.66 o -4 -13 1 2.39 23.16 42.90 o -3 -13 1 665.78 837.48 94.27 o -2 -13 1 172.06 148.20 57.82 o -1 -13 1 171.96 239.45 65.19 o -7 -12 1 569.76 546.61 43.67 o -6 -12 1 1.50 -5.69 21.95 o -5 -12 1 636.19 693.69 47.97 o -4 -12 1 246.65 303.13 62.40 o -3 -12 1 132.69 192.78 54.62 o -2 -12 1 489.35 511.41 72.45 o -1 -12 1 120.04 115.11 53.12 o 0 -12 1 219.83 293.03 65.71 o 1 -12 1 669.75 782.80 93.05 o 2 -12 1 349.66 427.71 80.34 o -8 -11 1 224.40 235.56 51.43 o -7 -11 1 1442.94 1396.30 71.34 o -6 -11 1 488.25 420.25 37.24 o -5 -11 1 15.17 12.17 24.82 o -4 -11 1 505.05 608.87 42.89 o -3 -11 1 1270.56 1345.24 112.21 o -2 -11 1 310.48 364.14 64.49 o -1 -11 1 1213.38 1123.54 104.43 o 0 -11 1 109.47 125.56 50.79 o 1 -11 1 458.50 446.57 71.11 o 2 -11 1 1100.09 1176.20 111.11 o 3 -11 1 23.91 -21.77 41.22 o 4 -11 1 292.41 307.49 73.72 o -9 -10 1 854.13 752.38 69.95 o -8 -10 1 592.50 547.93 57.00 o -7 -10 1 550.80 481.76 38.36 o -6 -10 1 1239.01 1123.12 59.82 o -5 -10 1 66.22 100.11 25.30 o -4 -10 1 1294.51 1193.23 61.45 o -3 -10 1 1334.56 1522.02 137.00 o -2 -10 1 23.96 56.66 36.16 o -1 -10 1 889.43 887.98 86.90 o 0 -10 1 1547.92 1469.52 119.58 o 1 -10 1 37.96 34.54 41.33 o 2 -10 1 840.61 782.04 87.89 o 3 -10 1 637.04 578.46 79.82 o 4 -10 1 16.86 -15.53 25.71 o 5 -10 1 357.19 460.36 53.31 o -10 -9 1 145.52 180.07 51.84 o -9 -9 1 724.12 563.08 60.43 o -8 -9 1 2013.27 1637.69 109.07 o -7 -9 1 186.07 154.30 29.43 o -6 -9 1 241.36 257.04 48.06 o -5 -9 1 1173.29 1008.88 54.11 o -4 -9 1 2.31 -3.45 17.97 o -3 -9 1 2161.12 1895.31 83.43 o -2 -9 1 2500.56 2262.74 154.76 o -1 -9 1 60.02 32.62 32.68 o 0 -9 1 1348.24 1152.74 99.44 o 1 -9 1 2063.91 1867.39 136.82 o 2 -9 1 24.28 18.11 34.31 o 3 -9 1 384.24 340.51 38.14 o 4 -9 1 263.16 349.77 43.71 o 5 -9 1 40.84 44.39 28.89 o 6 -9 1 1426.95 1364.61 80.12 o -11 -8 1 246.42 313.87 67.98 o -10 -8 1 609.47 517.68 61.88 o -9 -8 1 242.83 245.66 54.74 o -8 -8 1 490.80 429.33 49.86 o -7 -8 1 3184.26 2799.28 113.10 o -6 -8 1 439.16 368.17 30.90 o -5 -8 1 16.18 7.68 16.97 o -4 -8 1 1498.37 1258.21 63.24 o -3 -8 1 260.48 227.52 24.96 o -2 -8 1 1899.92 1695.75 74.62 o -1 -8 1 1974.67 1743.93 76.16 o 0 -8 1 17.39 -10.51 25.48 o 1 -8 1 2654.80 2313.44 155.28 o 2 -8 1 2269.33 2172.19 95.75 o 3 -8 1 5.67 18.90 20.67 o 4 -8 1 1003.74 1014.78 60.41 o 5 -8 1 305.56 364.65 88.61 o 6 -8 1 130.93 153.29 36.40 o 7 -8 1 867.36 966.68 66.59 o -11 -7 1 70.15 78.31 48.24 o -10 -7 1 461.89 397.00 54.51 o -9 -7 1 1690.23 1516.89 107.45 o -8 -7 1 122.32 114.53 40.75 o -7 -7 1 1336.80 1153.34 56.89 o -6 -7 1 1661.62 1431.86 65.12 o -5 -7 1 9.66 13.41 14.67 o -4 -7 1 3832.84 3199.86 188.20 o -3 -7 1 3169.93 2603.83 125.21 o -2 -7 1 48.89 21.67 16.34 o -1 -7 1 3489.12 3115.39 120.31 o 0 -7 1 3029.62 2531.46 176.70 o 1 -7 1 1.39 -12.94 24.67 o 2 -7 1 4095.53 3667.94 142.97 o 3 -7 1 2899.58 2607.50 109.61 o 4 -7 1 1.10 -16.52 29.98 o 5 -7 1 1246.34 1274.30 69.70 o 6 -7 1 1843.14 1788.00 88.65 o 7 -7 1 208.88 219.74 40.04 o 8 -7 1 842.76 903.21 63.70 o -11 -6 1 1285.58 1292.06 108.32 o -10 -6 1 46.82 92.36 47.08 o -9 -6 1 1777.27 1462.49 105.13 o -8 -6 1 3283.66 2843.40 114.44 o -6 -6 1 1581.41 1351.45 84.81 o -5 -6 1 2972.18 2462.45 138.85 o -4 -6 1 1324.30 1111.99 74.42 o -3 -6 1 12411.28 10859.05 561.19 o -2 -6 1 4065.94 3534.08 131.90 o -1 -6 1 140.37 202.69 22.88 o 0 -6 1 4079.73 3486.30 130.42 o 1 -6 1 7099.21 6417.78 180.96 o 2 -6 1 45.71 15.16 18.31 o 3 -6 1 5000.76 4466.56 167.39 o 4 -6 1 1631.47 1588.72 97.84 o 5 -6 1 804.98 810.54 51.25 o 6 -6 1 2956.26 2969.46 125.80 o 7 -6 1 955.01 838.91 57.39 o 8 -6 1 123.40 107.06 33.14 o 9 -6 1 981.97 1047.36 83.56 o -12 -5 1 28.33 22.93 52.53 o -11 -5 1 1644.42 1503.30 121.03 o -10 -5 1 1621.09 1426.10 111.11 o -9 -5 1 6.24 1.86 33.49 o -8 -5 1 2447.54 2313.19 96.71 o -7 -5 1 4405.95 3992.08 150.66 o -5 -5 1 3978.68 3252.50 174.03 o -4 -5 1 472.00 338.08 32.57 o -3 -5 1 3911.63 3478.90 187.27 o -2 -5 1 7987.81 7307.48 326.15 o -1 -5 1 3480.11 3319.40 123.17 o 0 -5 1 2742.07 2595.04 99.56 o 1 -5 1 9163.21 8250.74 227.38 o 2 -5 1 1359.02 1271.35 59.37 o 3 -5 1 776.23 790.78 55.20 o 4 -5 1 4583.71 4212.10 158.50 o 5 -5 1 43.21 25.44 19.96 o 6 -5 1 1560.61 1567.92 76.49 o 7 -5 1 3307.84 3367.97 146.66 o 8 -5 1 723.91 687.50 52.00 o 9 -5 1 336.53 363.69 74.56 o -12 -4 1 641.61 604.24 84.98 o -11 -4 1 23.98 8.13 46.38 o -10 -4 1 3016.48 3082.59 190.00 o -9 -4 1 2236.29 2034.57 135.43 o -8 -4 1 50.22 60.28 17.02 o -7 -4 1 3860.99 3490.64 133.40 o -6 -4 1 5076.04 4765.10 247.41 o -5 -4 1 198.45 264.07 27.46 o -4 -4 1 15749.09 13587.32 674.94 o -3 -4 1 4923.63 4055.62 210.43 o -2 -4 1 351.59 343.94 22.45 o -1 -4 1 7713.52 6848.14 238.09 o 0 -4 1 7822.93 7278.40 282.29 o 1 -4 1 2400.99 2250.20 109.63 o 2 -4 1 9319.81 8966.68 485.93 o 3 -4 1 1442.65 1436.99 63.46 o 4 -4 1 1213.27 1211.01 57.57 o 5 -4 1 2824.41 2762.98 110.53 o 6 -4 1 324.78 312.43 32.20 o 7 -4 1 612.94 593.89 75.46 o 8 -4 1 4311.22 4133.85 196.79 o 9 -4 1 391.42 400.62 45.24 o 10 -4 1 1102.84 1059.75 85.62 o -11 -3 1 940.47 1052.03 103.91 o -10 -3 1 9.93 41.74 46.38 o -9 -3 1 4632.90 4608.19 254.78 o -8 -3 1 1670.74 1498.32 68.73 o -7 -3 1 722.73 671.77 38.31 o -6 -3 1 3384.71 3088.57 164.51 o -5 -3 1 1428.73 1256.19 73.37 o -4 -3 1 486.24 476.99 34.71 o -3 -3 1 8866.10 7462.36 373.43 o -2 -3 1 12884.48 11662.45 394.93 o -1 -3 1 536.05 571.17 28.34 o 0 -3 1 9567.30 8944.72 492.23 o 1 -3 1 782.01 832.12 66.14 o 2 -3 1 340.49 312.17 21.92 o 3 -3 1 4113.63 3773.00 259.31 o 4 -3 1 674.29 668.69 45.63 o 5 -3 1 2681.09 2832.78 109.91 o 6 -3 1 2722.21 2981.12 117.56 o 7 -3 1 348.45 344.01 33.38 o 8 -3 1 570.66 607.98 44.39 o 9 -3 1 1376.05 1438.17 75.56 o 10 -3 1 25.24 14.51 35.70 o -10 -2 1 1627.15 1937.45 140.01 o -9 -2 1 519.33 509.85 67.40 o -8 -2 1 1046.06 1154.66 89.74 o -7 -2 1 1756.46 1675.71 108.84 o -6 -2 1 1114.37 1122.79 51.63 o -5 -2 1 6112.81 6209.83 314.51 o -4 -2 1 1218.30 1186.53 67.34 o -3 -2 1 2262.12 2212.61 115.34 o -2 -2 1 31692.36 27596.11 919.91 o 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