# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_CMTTP _shelx_title ' 0488 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 309.30 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.5181 _cell_length_b 13.8876 _cell_length_c 13.9889 _cell_angle_alpha 93.532 _cell_angle_beta 95.868 _cell_angle_gamma 109.014 _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 3099.87 1561.76 920.79 o 2 0 0 269.67 386.07 20.99 o 3 0 0 9845.87 9942.55 99.33 o 4 0 0 14410.83 14227.66 133.95 o 5 0 0 225.06 287.57 30.70 o 6 0 0 49.54 52.40 28.45 o 7 0 0 7136.51 6880.56 115.12 o 8 0 0 1342.89 1280.96 58.50 o 9 0 0 25.13 8.98 31.44 o 10 0 0 721.13 685.47 50.94 o 11 0 0 1450.57 1343.46 67.47 o 12 0 0 60.96 9.73 45.66 o 13 0 0 152.95 160.20 42.67 o -13 1 0 167.75 202.13 41.17 o -12 1 0 1134.15 1084.36 68.94 o -11 1 0 64.96 43.42 35.93 o -10 1 0 1146.39 1206.78 64.46 o -9 1 0 163.43 106.31 35.19 o -8 1 0 615.99 648.05 47.20 o -7 1 0 7868.20 7892.16 121.37 o -6 1 0 2551.00 2958.85 73.73 o -5 1 0 11047.70 11350.38 128.27 o -4 1 0 44.46 94.32 21.71 o -3 1 0 10275.62 11082.41 100.47 o -2 1 0 348.32 457.54 21.00 o -1 1 0 41555.41 33158.22 7858.19 o 1 1 0 10523.98 10963.60 574.41 o 2 1 0 2044.55 2278.47 46.10 o 3 1 0 27961.61 27246.45 174.72 o 4 1 0 10066.89 10410.56 119.06 o 5 1 0 406.34 439.01 37.46 o 6 1 0 12179.63 11639.56 144.60 o 7 1 0 1028.19 1054.12 53.23 o 8 1 0 1703.10 1646.17 67.53 o 9 1 0 1379.34 1254.45 62.24 o 10 1 0 753.82 885.51 72.67 o 11 1 0 162.51 216.35 39.68 o 12 1 0 18.62 -13.47 41.17 o 13 1 0 686.75 698.06 55.42 o -13 2 0 44.17 4.49 32.94 o -12 2 0 1156.37 1109.14 64.45 o -11 2 0 1687.94 1694.88 73.49 o -10 2 0 10.85 10.48 39.67 o -9 2 0 233.17 252.32 41.18 o -8 2 0 6573.22 6295.61 115.68 o -7 2 0 199.79 202.91 32.95 o -6 2 0 67.33 39.68 25.45 o -5 2 0 9018.85 9232.60 113.95 o -4 2 0 31824.20 33813.36 201.09 o -3 2 0 12449.17 13625.62 108.23 o -2 2 0 11368.73 10883.04 77.69 o -1 2 0 19629.47 19765.07 481.43 o 0 2 0 7071.23 7360.70 222.68 o 1 2 0 22650.57 22257.34 929.38 o 2 2 0 1597.26 1745.56 45.94 o 3 2 0 23266.86 23064.08 169.23 o 4 2 0 2484.97 2378.51 62.49 o 5 2 0 3521.00 3621.10 85.18 o 6 2 0 7315.24 7070.53 117.48 o 7 2 0 6458.02 5915.83 110.35 o 8 2 0 529.08 579.01 54.68 o 9 2 0 378.93 349.71 44.93 o 10 2 0 1586.59 1453.95 73.49 o 11 2 0 77.75 124.26 35.18 o 12 2 0 313.75 372.12 44.92 o -13 3 0 900.98 884.78 60.68 o -12 3 0 328.29 309.24 48.67 o -11 3 0 1723.51 1766.23 73.50 o -10 3 0 1647.61 1517.36 67.50 o -9 3 0 2707.18 2595.79 80.39 o -8 3 0 2911.13 3016.54 81.95 o -7 3 0 1469.93 1410.07 58.53 o -6 3 0 10133.28 10572.50 131.37 o -5 3 0 4900.08 5452.36 88.60 o -4 3 0 5919.14 6121.42 82.98 o -3 3 0 378.26 411.48 23.98 o -2 3 0 39836.43 38521.35 184.20 o -1 3 0 9483.38 9836.34 155.67 o 0 3 0 3662.46 3714.27 302.49 o 1 3 0 15618.89 16103.07 593.74 o 2 3 0 29448.49 29155.70 188.11 o 3 3 0 0.64 -17.22 21.71 o 4 3 0 544.27 620.48 41.22 o 5 3 0 4417.83 4476.21 92.06 o 6 3 0 3052.71 3078.72 82.74 o 7 3 0 616.28 722.19 49.44 o 8 3 0 957.26 1022.23 56.96 o 9 3 0 3722.60 3423.75 95.48 o 10 3 0 7.02 59.88 38.92 o 11 3 0 7.29 30.69 32.93 o 12 3 0 345.69 271.80 43.43 o -13 4 0 183.38 235.07 51.66 o -12 4 0 1851.31 1927.48 79.50 o -11 4 0 73.18 86.08 37.43 o -10 4 0 631.26 494.40 45.69 o -9 4 0 1552.77 1399.72 71.26 o -8 4 0 2118.29 2033.58 70.59 o -7 4 0 509.95 402.30 39.71 o -6 4 0 1517.65 1662.93 56.31 o -5 4 0 36680.01 36541.01 216.92 o -4 4 0 10270.32 10940.72 107.65 o -3 4 0 7197.51 7456.27 90.30 o -2 4 0 22449.75 22819.51 153.86 o -1 4 0 3976.75 4135.14 46.98 o 0 4 0 475.53 537.80 22.00 o 1 4 0 16404.07 16217.98 466.67 o 2 4 0 12316.40 11736.36 126.64 o 3 4 0 697.01 702.44 40.48 o 4 4 0 2023.77 1891.34 63.12 o 5 4 0 1.94 8.98 31.44 o 6 4 0 1845.51 1856.95 69.05 o 7 4 0 1390.34 1265.86 60.74 o 8 4 0 599.45 516.85 48.69 o 9 4 0 1103.26 933.06 59.21 o 10 4 0 736.79 574.55 53.93 o 11 4 0 434.70 418.59 49.42 o -13 5 0 309.65 377.36 51.66 o -12 5 0 273.72 225.36 47.92 o -11 5 0 32.03 8.98 32.19 o -10 5 0 3467.90 3646.85 96.23 o -9 5 0 3324.65 3290.46 88.73 o -8 5 0 406.77 349.02 39.70 o -7 5 0 3853.91 3910.16 84.38 o -6 5 0 17729.24 17017.92 155.48 o -5 5 0 1099.19 1010.63 41.27 o -4 5 0 1871.89 1813.64 53.39 o -3 5 0 44811.13 43428.04 240.41 o -2 5 0 15755.02 15443.07 139.20 o -1 5 0 1076.63 1147.83 38.29 o 0 5 0 5606.58 6069.46 86.65 o 1 5 0 29040.46 29635.97 1042.14 o 2 5 0 140.51 190.93 27.70 o 3 5 0 129.50 47.17 26.95 o 4 5 0 1101.32 1239.65 71.24 o 5 5 0 3296.44 3305.10 85.02 o 6 5 0 98.56 127.26 33.69 o 7 5 0 45.41 60.63 36.68 o 8 5 0 3504.85 3619.73 99.21 o 9 5 0 592.25 632.14 53.93 o 10 5 0 158.47 239.56 41.92 o 11 5 0 18.80 -8.98 42.67 o -13 6 0 820.85 748.37 58.43 o -12 6 0 82.95 139.98 37.43 o -11 6 0 462.29 417.14 46.43 o -10 6 0 1354.09 1485.29 65.98 o -9 6 0 4077.11 4098.15 95.59 o -8 6 0 2406.86 2305.38 70.61 o -7 6 0 1517.27 1409.19 53.28 o -6 6 0 6787.74 6879.88 102.29 o -5 6 0 6099.02 6203.51 98.49 o -4 6 0 14260.99 14211.37 145.85 o -3 6 0 2053.03 2111.97 63.18 o -2 6 0 13599.41 13008.41 135.29 o -1 6 0 1891.62 1867.00 39.61 o 0 6 0 7196.48 6985.84 164.74 o 1 6 0 17119.52 17394.51 435.06 o 2 6 0 4202.68 4220.54 88.29 o 3 6 0 2514.44 2341.14 69.92 o 4 6 0 1323.16 1133.36 53.26 o 5 6 0 2708.71 2596.19 80.40 o 6 6 0 267.25 244.10 41.18 o 7 6 0 1716.38 1741.65 71.26 o 8 6 0 21.52 16.47 33.68 o 9 6 0 224.37 194.66 50.91 o 10 6 0 376.30 425.31 49.42 o -13 7 0 20.02 -17.22 34.43 o -12 7 0 116.35 116.78 46.41 o -11 7 0 1233.88 1199.29 63.71 o -10 7 0 1885.82 1838.83 72.77 o -9 7 0 134.20 136.25 33.69 o -8 7 0 49.61 103.30 29.19 o -7 7 0 7106.10 6768.29 107.47 o -6 7 0 352.31 390.20 36.70 o -5 7 0 4691.96 4727.73 92.11 o -4 7 0 6393.30 6011.97 101.56 o -3 7 0 21792.41 20874.13 182.91 o -2 7 0 449.25 437.54 37.46 o -1 7 0 4240.60 4299.08 79.29 o 0 7 0 9048.92 9061.92 87.81 o 1 7 0 5587.53 6029.10 127.81 o 2 7 0 149.21 119.04 30.70 o 3 7 0 18.05 20.96 27.70 o 4 7 0 10804.72 10065.42 145.20 o 6 7 0 12.14 -11.23 39.67 o 7 7 0 764.67 812.84 56.94 o 8 7 0 469.59 503.99 49.43 o 9 7 0 175.56 158.71 42.67 o 10 7 0 116.46 89.08 40.42 o -13 8 0 253.29 360.12 48.66 o -12 8 0 856.13 739.44 56.19 o -11 8 0 12.26 28.44 33.68 o -10 8 0 3252.93 3083.11 86.41 o -9 8 0 1736.84 1668.40 64.52 o -8 8 0 2437.35 2327.45 69.09 o -7 8 0 211.41 277.78 34.44 o -6 8 0 1236.63 1330.47 57.00 o -5 8 0 5741.81 5580.83 103.54 o -4 8 0 5832.82 5430.14 99.83 o -3 8 0 4099.24 3859.73 85.97 o -2 8 0 295.44 356.48 37.45 o -1 8 0 11516.70 11119.31 100.49 o 0 8 0 1393.00 1440.17 41.63 o 1 8 0 1775.85 1868.20 85.21 o 2 8 0 631.76 538.70 46.45 o 3 8 0 6712.24 6282.58 117.14 o 4 8 0 356.22 394.65 44.93 o 5 8 0 1668.92 1656.89 71.26 o 6 8 0 1703.50 1671.73 73.50 o 7 8 0 70.32 48.66 36.68 o 8 8 0 134.41 148.97 41.92 o 9 8 0 66.01 60.63 38.92 o -13 9 0 92.88 107.79 38.93 o -12 9 0 470.39 503.24 50.17 o -11 9 0 2132.27 1955.18 74.28 o -10 9 0 24.50 26.95 32.19 o -9 9 0 9.93 25.45 52.40 o -8 9 0 2790.74 2681.30 78.13 o -7 9 0 2509.92 2200.13 72.11 o -6 9 0 882.69 843.17 50.22 o -5 9 0 450.31 379.01 39.70 o -4 9 0 10078.33 9453.15 135.40 o -3 9 0 662.98 656.41 46.46 o -2 9 0 4082.17 4310.35 93.44 o -1 9 0 764.29 777.85 56.58 o 0 9 0 2337.41 2229.23 160.77 o 1 9 0 118.62 131.70 35.93 o 2 9 0 302.37 321.99 41.93 o 3 9 0 4391.76 4102.40 100.88 o 4 9 0 1526.57 1463.11 66.74 o 5 9 0 760.69 772.39 54.69 o 6 9 0 2.06 -1.50 29.19 o 7 9 0 754.08 891.41 58.43 o 8 9 0 188.21 184.16 43.42 o -13 10 0 338.18 372.87 47.92 o -12 10 0 413.54 313.00 51.67 o -11 10 0 252.19 246.32 39.68 o -10 10 0 526.99 519.77 47.18 o -9 10 0 5098.61 5092.35 109.20 o -8 10 0 890.40 842.26 52.45 o -7 10 0 76.26 104.05 32.94 o -6 10 0 2580.32 2479.71 78.12 o -5 10 0 3335.97 2975.39 84.24 o -4 10 0 777.01 736.63 50.21 o -3 10 0 427.10 367.00 41.19 o -2 10 0 2520.11 2492.90 75.88 o -1 10 0 2621.80 2653.16 57.48 o 0 10 0 476.29 440.14 30.98 o 1 10 0 61.06 53.71 23.55 o 2 10 0 3795.59 3591.73 96.28 o 3 10 0 14.69 0.75 37.43 o 4 10 0 130.09 148.23 38.93 o 5 10 0 459.94 433.60 52.42 o 6 10 0 1233.91 1319.06 68.20 o 7 10 0 110.70 65.88 38.93 o 8 10 0 1.27 46.41 34.43 o -13 11 0 9.74 -32.93 32.93 o -12 11 0 641.01 526.53 50.18 o -11 11 0 440.13 432.83 45.68 o -10 11 0 340.34 363.16 42.68 o -9 11 0 319.81 307.75 42.68 o -8 11 0 4774.08 4472.52 105.40 o -7 11 0 2453.95 2259.97 78.09 o -6 11 0 1015.13 1033.55 59.96 o -5 11 0 2575.87 2334.41 78.87 o -4 11 0 337.20 384.16 42.68 o -3 11 0 879.18 913.53 55.46 o -2 11 0 571.82 581.29 47.94 o -1 11 0 3373.12 3167.01 165.79 o 0 11 0 447.90 452.04 39.32 o 1 11 0 1505.35 1476.39 74.99 o 2 11 0 362.65 278.56 41.19 o 3 11 0 1121.51 1097.22 59.96 o 4 11 0 292.64 295.75 41.93 o 5 11 0 373.04 353.43 48.67 o 6 11 0 73.58 125.76 44.16 o 7 11 0 106.96 75.61 38.93 o -12 12 0 5.29 -14.97 32.19 o -11 12 0 12.42 32.19 32.93 o -10 12 0 490.56 515.99 48.68 o -9 12 0 757.65 705.68 53.94 o -8 12 0 37.57 29.94 32.94 o -7 12 0 208.60 154.23 56.15 o -6 12 0 1994.58 1862.34 73.53 o -5 12 0 1185.43 1143.16 83.21 o -4 12 0 76.59 71.86 34.43 o -3 12 0 1436.99 1309.27 65.99 o -2 12 0 3042.57 3079.14 90.17 o -1 12 0 161.06 124.28 38.18 o 0 12 0 21.68 56.59 25.10 o 1 12 0 1760.06 1808.26 109.13 o 2 12 0 434.94 500.99 47.93 o 3 12 0 52.38 82.34 32.19 o 4 12 0 23.52 35.93 30.69 o 5 12 0 445.24 394.63 47.93 o 6 12 0 106.73 124.26 41.17 o -12 13 0 194.75 227.59 40.43 o -11 13 0 312.32 388.59 47.17 o -10 13 0 104.30 57.64 35.18 o -9 13 0 969.59 1015.27 61.44 o -8 13 0 297.61 283.03 45.67 o -7 13 0 1062.70 1109.11 60.70 o -6 13 0 1.45 6.74 31.44 o -5 13 0 382.24 333.98 42.68 o -4 13 0 1861.20 1686.34 72.01 o -3 13 0 778.57 678.02 58.44 o -2 13 0 1478.81 1405.88 65.98 o -1 13 0 557.21 547.15 35.19 o 0 13 0 1738.58 1934.38 55.14 o 1 13 0 21.49 61.19 34.81 o 2 13 0 438.13 417.11 47.93 o 3 13 0 116.85 139.99 39.68 o 4 13 0 266.66 198.40 39.68 o 5 13 0 49.15 40.42 38.92 o -11 14 0 72.32 33.68 45.66 o -10 14 0 712.81 626.19 55.43 o -9 14 0 24.55 11.23 44.91 o -8 14 0 20.33 63.62 32.93 o -7 14 0 705.55 589.52 53.18 o -6 14 0 777.58 594.07 53.19 o -5 14 0 107.42 136.24 38.93 o -4 14 0 46.07 47.16 34.43 o -3 14 0 1158.89 1240.36 65.95 o -2 14 0 62.47 34.43 38.18 o -1 14 0 141.08 177.25 40.43 o 0 14 0 368.11 421.09 44.55 o 1 14 0 1191.30 1265.07 185.11 o 2 14 0 47.83 32.19 34.43 o 3 14 0 49.65 41.17 33.68 o -10 15 0 43.01 48.65 38.92 o -9 15 0 170.09 88.34 44.17 o -8 15 0 319.89 381.86 46.42 o -7 15 0 49.46 151.20 35.93 o -6 15 0 273.30 283.01 47.17 o -5 15 0 113.61 107.05 35.93 o -4 15 0 795.62 737.89 56.18 o -3 15 0 34.69 -9.73 34.43 o -2 15 0 47.94 -26.95 38.92 o -1 15 0 451.38 430.14 35.21 o 0 15 0 481.06 480.70 43.43 o 1 15 0 71.35 76.48 29.20 o 2 15 0 27.94 20.96 41.92 o -8 16 0 121.64 151.21 38.93 o -7 16 0 401.76 348.94 47.92 o -6 16 0 62.34 44.91 34.43 o -5 16 0 13.23 13.47 32.19 o -4 16 0 215.48 297.22 45.67 o -3 16 0 130.89 98.07 37.43 o -2 16 0 57.10 119.77 38.18 o -1 16 0 3.02 -8.11 39.30 o 0 16 0 391.57 474.36 76.75 o -5 17 0 553.16 608.85 56.17 o -4 17 0 26.01 5.99 34.43 o 4 -17 1 0.18 -20.96 30.69 o 5 -17 1 11.61 20.21 32.93 o 0 -16 1 250.61 277.76 32.77 o 1 -16 1 30.98 21.00 25.79 o 2 -16 1 3.15 14.97 38.92 o 3 -16 1 310.05 269.54 46.42 o 4 -16 1 253.61 243.32 42.68 o 5 -16 1 166.72 206.62 38.93 o 6 -16 1 7.08 50.90 35.93 o 7 -16 1 259.07 346.64 44.92 o 8 -16 1 55.32 48.65 31.44 o -2 -15 1 391.30 404.34 48.67 o -1 -15 1 377.49 372.50 34.15 o 0 -15 1 52.23 93.23 26.45 o 1 -15 1 47.24 63.72 29.57 o 2 -15 1 685.23 656.90 56.18 o 3 -15 1 39.39 45.66 34.43 o 4 -15 1 23.57 20.96 33.68 o 5 -15 1 599.24 557.23 50.93 o 6 -15 1 414.94 413.35 46.43 o 7 -15 1 68.48 41.92 32.19 o 8 -15 1 28.33 79.34 48.65 o 9 -15 1 262.23 282.26 44.17 o 10 -15 1 185.22 298.70 72.62 o -3 -14 1 164.41 199.88 38.93 o -2 -14 1 10.19 23.95 35.18 o -1 -14 1 1221.24 1176.04 46.88 o 0 -14 1 685.52 692.76 39.18 o 1 -14 1 750.92 839.63 56.56 o 2 -14 1 183.69 169.19 40.43 o 3 -14 1 546.27 569.95 50.18 o 4 -14 1 598.20 575.98 48.68 o 5 -14 1 180.11 181.17 38.93 o 6 -14 1 707.33 731.10 53.18 o 7 -14 1 122.79 131.00 37.43 o 8 -14 1 1177.61 1031.96 60.70 o 9 -14 1 1.41 -11.23 29.19 o 10 -14 1 242.59 333.91 44.92 o 11 -14 1 203.35 206.63 42.67 o -5 -13 1 3.80 -1.50 32.93 o -4 -13 1 0.05 -22.45 35.18 o -3 -13 1 42.71 86.08 32.94 o -2 -13 1 1390.65 1472.23 70.46 o -1 -13 1 10.35 14.27 26.78 o 0 -13 1 64.06 56.52 23.82 o 1 -13 1 1683.89 1702.50 51.69 o 2 -13 1 1161.00 1202.98 62.21 o 3 -13 1 251.35 189.43 43.43 o 4 -13 1 31.76 85.33 32.94 o 5 -13 1 3122.17 3016.27 90.15 o 6 -13 1 65.81 30.69 29.94 o 7 -13 1 62.39 47.16 32.94 o 8 -13 1 458.32 555.67 53.17 o 9 -13 1 753.09 791.05 56.18 o 10 -13 1 16.59 -37.43 37.43 o 11 -13 1 1.71 54.64 33.68 o 12 -13 1 411.83 426.81 49.42 o -6 -12 1 190.83 217.85 43.42 o -5 -12 1 85.97 95.82 39.67 o -4 -12 1 217.13 244.07 38.18 o -3 -12 1 691.17 694.38 55.43 o -2 -12 1 587.66 592.46 50.18 o -1 -12 1 436.64 400.83 46.43 o 0 -12 1 1924.45 1841.08 52.25 o 1 -12 1 1074.39 1033.45 42.89 o 2 -12 1 606.07 682.41 50.94 o 3 -12 1 614.77 673.43 50.94 o 4 -12 1 4530.64 3983.87 100.88 o 5 -12 1 381.83 321.26 42.68 o 6 -12 1 1213.01 1059.21 59.22 o 7 -12 1 1958.12 1811.10 71.27 o 8 -12 1 574.64 550.51 47.19 o 9 -12 1 122.21 132.50 43.42 o 10 -12 1 19.83 32.19 33.68 o 11 -12 1 1084.60 1219.90 63.69 o 12 -12 1 8.70 37.43 33.68 o -7 -11 1 729.71 735.54 60.67 o -6 -11 1 284.34 371.36 52.41 o -5 -11 1 38.50 10.48 31.44 o -4 -11 1 2.79 46.41 29.19 o -3 -11 1 2580.92 2579.53 87.09 o -2 -11 1 143.61 107.80 35.19 o -1 -11 1 117.26 82.46 29.57 o 0 -11 1 538.45 643.69 35.22 o 1 -11 1 2773.78 2835.34 85.27 o 2 -11 1 250.25 280.78 38.94 o 3 -11 1 1282.20 1187.72 62.99 o 4 -11 1 1768.64 1695.71 67.53 o 5 -11 1 1112.07 1113.19 57.72 o 6 -11 1 801.21 660.12 50.20 o 7 -11 1 342.87 396.13 41.93 o 8 -11 1 3800.63 3856.65 98.50 o 9 -11 1 473.54 396.17 43.44 o 10 -11 1 793.73 772.38 53.94 o 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