# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ar533m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 341.41 _exptl_crystal_F_000 972.00 _reflns_d_resolution_high 0.7975 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.1784 _cell_length_b 12.5143 _cell_length_c 13.5682 _cell_angle_alpha 104.597 _cell_angle_beta 110.770 _cell_angle_gamma 95.960 _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 29625.34 33283.17 941.42 o 2 0 0 165.82 200.43 12.75 o 3 0 0 101.98 87.07 7.89 o 4 0 0 32.46 17.47 6.01 o 5 0 0 13599.81 14359.13 347.30 o 6 0 0 15902.58 16944.96 410.39 o 7 0 0 1471.27 1514.19 47.29 o 8 0 0 344.47 357.21 21.72 o 9 0 0 112.72 120.56 21.88 o 10 0 0 119.51 147.22 23.60 o 11 0 0 1279.41 1349.06 62.00 o 12 0 0 761.75 767.39 71.90 o 13 0 0 1833.17 1644.04 109.60 o -14 1 0 1415.14 1251.90 100.14 o -13 1 0 992.06 1046.89 87.65 o -12 1 0 70.98 73.81 33.53 o -11 1 0 283.32 267.87 38.31 o -10 1 0 3660.42 3651.12 270.33 o -9 1 0 4083.93 4083.83 133.92 o -8 1 0 9.24 -0.33 16.92 o -7 1 0 3412.84 3492.10 93.92 o -6 1 0 5699.93 5739.36 145.74 o -5 1 0 150.72 155.46 12.87 o -4 1 0 1141.58 1070.67 38.29 o -3 1 0 8825.18 9466.78 229.34 o -2 1 0 14602.38 15285.32 366.22 o -1 1 0 66321.22 61693.44 1469.63 o 0 1 0 2464.43 2541.35 77.86 o 1 1 0 2896.81 3372.59 83.13 o 2 1 0 1.80 13.49 4.12 o 3 1 0 26824.85 30764.18 735.09 o 4 1 0 15557.41 17141.23 413.38 o 5 1 0 934.46 838.36 29.62 o 6 1 0 33.94 40.32 16.05 o 7 1 0 4518.14 4720.49 123.93 o 8 1 0 1318.01 1346.23 56.57 o 9 1 0 6754.21 6656.06 208.66 o 10 1 0 2588.66 2500.65 93.40 o 11 1 0 56.87 61.63 26.67 o 12 1 0 2436.29 2381.16 95.18 o 13 1 0 1479.12 1396.16 99.69 o -14 2 0 75.76 48.83 33.31 o -13 2 0 169.54 147.40 44.45 o -12 2 0 284.15 330.47 51.31 o -11 2 0 4834.34 4952.82 233.37 o -10 2 0 1158.36 1101.78 67.96 o -9 2 0 512.96 506.00 30.10 o -8 2 0 9553.24 9929.90 247.70 o -7 2 0 3131.02 3242.63 88.25 o -6 2 0 458.22 469.57 21.67 o -5 2 0 6118.64 6818.90 169.46 o -4 2 0 2792.65 2771.13 71.89 o -3 2 0 2845.89 2627.56 66.95 o -2 2 0 12748.53 12840.05 346.10 o -1 2 0 993.72 943.19 39.35 o 0 2 0 1491.91 1485.87 38.40 o 1 2 0 9022.91 10474.75 252.34 o 2 2 0 21096.51 23966.12 573.47 o 3 2 0 26579.82 30658.67 775.87 o 4 2 0 260.55 298.96 15.17 o 5 2 0 2.70 22.42 8.31 o 6 2 0 151.88 164.73 19.95 o 7 2 0 2902.84 2994.97 83.88 o 8 2 0 3936.85 4094.86 134.84 o 9 2 0 2549.05 2379.73 107.12 o 10 2 0 582.62 612.27 45.80 o 11 2 0 2068.87 2088.67 85.01 o 12 2 0 100.40 98.17 26.95 o 13 2 0 3.80 1.05 24.80 o -14 3 0 124.20 122.08 43.21 o -13 3 0 1157.87 1297.70 93.73 o -12 3 0 6885.14 7021.06 319.67 o -11 3 0 1406.71 1526.45 96.21 o -10 3 0 0.25 52.55 27.12 o -9 3 0 214.53 199.03 18.76 o -8 3 0 2138.09 2196.29 64.90 o -7 3 0 3682.23 3876.10 102.72 o -6 3 0 466.41 469.11 21.18 o -5 3 0 4322.92 4276.83 110.00 o -4 3 0 19836.35 19450.82 466.53 o -3 3 0 5911.17 5545.72 136.55 o -2 3 0 155.28 194.35 9.37 o -1 3 0 1319.76 1151.02 40.93 o 0 3 0 1199.63 1210.33 33.14 o 1 3 0 46076.17 49088.25 1170.92 o 2 3 0 40053.38 43542.50 1038.90 o 3 3 0 5485.67 5748.87 143.71 o 4 3 0 562.78 620.03 24.40 o 5 3 0 1621.79 1797.57 52.61 o 6 3 0 11569.39 12493.96 307.50 o 7 3 0 8655.44 8029.40 359.56 o 8 3 0 1822.19 1814.87 72.15 o 9 3 0 5.66 7.36 17.67 o 10 3 0 89.89 149.10 26.13 o 11 3 0 2538.67 2453.82 99.13 o 12 3 0 725.04 805.24 71.06 o 13 3 0 226.99 183.89 36.34 o -14 4 0 1637.77 1668.79 113.87 o -13 4 0 6234.90 6684.06 311.12 o -12 4 0 1628.32 1621.08 103.29 o -11 4 0 5.89 46.81 28.02 o -10 4 0 22.71 12.71 21.89 o -9 4 0 2286.34 2521.71 182.90 o -8 4 0 5322.06 5325.98 139.24 o -7 4 0 158.99 139.42 13.85 o -6 4 0 432.68 387.89 22.32 o -5 4 0 12368.08 11834.67 289.05 o -4 4 0 4067.25 3640.18 93.66 o -3 4 0 448.29 368.31 15.16 o -2 4 0 1602.62 1496.74 66.20 o -1 4 0 6345.03 6123.70 150.79 o 0 4 0 3389.94 3306.66 84.80 o 1 4 0 1028.08 1047.66 31.31 o 2 4 0 11.27 19.63 7.55 o 3 4 0 4040.29 4105.29 106.09 o 4 4 0 6319.11 7024.18 176.58 o 5 4 0 19686.61 21065.73 510.97 o 6 4 0 2379.41 2420.14 69.84 o 7 4 0 871.83 909.32 44.94 o 8 4 0 362.31 402.74 38.65 o 9 4 0 18.92 15.83 17.83 o 10 4 0 3414.51 3348.87 121.20 o 11 4 0 1636.36 1577.24 73.04 o 12 4 0 226.24 238.04 39.38 o -14 5 0 2083.36 2158.14 134.46 o -13 5 0 178.45 144.03 43.32 o -12 5 0 0.09 38.71 30.49 o -11 5 0 322.07 334.41 46.81 o -10 5 0 2044.10 2047.86 84.18 o -9 5 0 844.95 847.01 46.36 o -8 5 0 194.46 207.80 17.37 o -7 5 0 770.16 734.17 37.53 o -6 5 0 3911.80 3607.87 107.15 o -5 5 0 1437.66 1365.34 52.99 o -4 5 0 569.30 526.75 21.33 o -3 5 0 720.82 773.06 26.78 o -2 5 0 24163.07 22741.93 544.19 o -1 5 0 15948.59 16206.02 391.65 o 0 5 0 3235.55 3148.59 82.42 o 1 5 0 192.82 276.39 33.76 o 2 5 0 827.93 903.92 45.60 o 3 5 0 12213.69 12659.35 309.74 o 4 5 0 14910.40 16286.20 541.12 o 5 5 0 9011.92 9073.96 227.67 o 6 5 0 219.42 251.53 29.14 o 7 5 0 49.61 79.24 19.72 o 8 5 0 767.96 720.64 44.09 o 9 5 0 3021.30 2981.63 109.64 o 10 5 0 278.76 315.32 35.13 o 11 5 0 1.28 23.81 25.15 o 12 5 0 1911.05 1876.15 86.45 o -13 6 0 196.83 197.92 49.06 o -12 6 0 3811.02 3794.42 192.41 o -11 6 0 7429.35 7705.58 254.10 o -10 6 0 4920.45 5295.15 180.72 o -9 6 0 1116.41 1228.17 58.48 o -8 6 0 14.84 23.38 15.16 o -7 6 0 10.75 22.97 9.89 o -6 6 0 1292.68 1054.54 37.58 o -5 6 0 1157.70 928.01 78.15 o -4 6 0 134.67 132.11 12.80 o -3 6 0 15301.65 14234.16 345.67 o -2 6 0 5480.89 5243.86 157.07 o -1 6 0 175.02 238.61 14.88 o 0 6 0 355.25 369.01 18.23 o 1 6 0 20.06 60.41 10.36 o 2 6 0 21532.15 22565.00 546.35 o 3 6 0 11779.01 12580.80 382.15 o 4 6 0 7194.36 6855.28 245.37 o 5 6 0 7.72 12.45 15.08 o 6 6 0 670.15 703.98 39.93 o 7 6 0 5379.68 5017.98 164.70 o 8 6 0 8487.35 8196.07 255.92 o 9 6 0 1482.53 1452.01 67.31 o 10 6 0 94.71 103.86 28.15 o 11 6 0 278.03 284.46 37.90 o -13 7 0 3725.29 3849.44 198.26 o -12 7 0 3328.31 3518.86 180.93 o -11 7 0 1062.91 1182.76 61.16 o -10 7 0 67.19 68.28 22.89 o -9 7 0 3.88 21.68 17.21 o -8 7 0 265.91 255.09 29.26 o -7 7 0 5226.69 4769.72 325.24 o -6 7 0 1758.91 1624.35 50.14 o -5 7 0 8.73 4.86 8.89 o -4 7 0 2898.01 2573.26 71.51 o -3 7 0 174.90 198.95 14.65 o -2 7 0 3815.50 3570.16 94.47 o -1 7 0 1719.22 1638.28 48.68 o 0 7 0 802.54 772.26 28.33 o 1 7 0 15498.04 16136.89 393.53 o 2 7 0 5941.23 6191.77 219.52 o 3 7 0 609.38 609.80 44.06 o 4 7 0 32.91 33.24 13.20 o 5 7 0 3302.15 3181.57 173.34 o 6 7 0 10167.60 9727.72 428.93 o 7 7 0 3939.42 3808.01 131.84 o 8 7 0 1847.46 1795.94 76.45 o 9 7 0 580.73 578.92 44.18 o 10 7 0 15.36 26.10 40.73 o -13 8 0 1939.83 2193.59 131.31 o -12 8 0 198.06 196.37 33.62 o -11 8 0 27.35 42.93 32.35 o -10 8 0 610.93 674.31 51.87 o -9 8 0 2591.38 2581.33 222.79 o -8 8 0 3415.32 3650.22 293.06 o -7 8 0 1958.94 1866.38 73.96 o -6 8 0 1528.76 1513.70 61.75 o -5 8 0 2054.28 1973.69 59.16 o -4 8 0 0.07 15.65 9.22 o -3 8 0 1214.85 1179.97 38.97 o -2 8 0 169.39 184.81 14.85 o -1 8 0 3992.75 3671.31 98.39 o 0 8 0 21573.03 23399.95 566.63 o 1 8 0 5998.23 6140.48 221.08 o 2 8 0 2323.19 2380.09 69.94 o 3 8 0 4213.64 4225.48 166.93 o 4 8 0 5470.64 5068.66 136.05 o 5 8 0 7806.00 7838.96 711.92 o 6 8 0 3868.41 3721.39 192.52 o 7 8 0 2456.51 2545.55 148.19 o 8 8 0 99.29 101.27 42.42 o 9 8 0 1243.81 1218.49 101.83 o 10 8 0 2706.04 2457.56 153.59 o -13 9 0 410.89 448.84 60.09 o -12 9 0 1.57 24.81 25.52 o -11 9 0 1152.66 1254.03 67.91 o -10 9 0 7508.41 7677.31 252.74 o -9 9 0 6122.58 6052.25 340.88 o -8 9 0 1367.36 1483.94 65.60 o -7 9 0 1062.34 936.60 47.81 o -6 9 0 51.20 41.16 18.73 o -5 9 0 2138.27 1991.21 60.46 o -4 9 0 6780.97 6283.00 162.21 o -3 9 0 671.82 665.60 32.71 o -2 9 0 2355.87 2145.33 77.15 o -1 9 0 2888.68 2887.75 81.49 o 0 9 0 3459.31 3499.03 156.24 o 1 9 0 215.34 226.22 23.94 o 2 9 0 1167.79 1046.66 86.13 o 3 9 0 2594.02 2567.56 156.12 o 4 9 0 4864.65 5198.79 253.40 o 5 9 0 633.70 680.19 73.25 o 6 9 0 1384.24 1526.00 106.67 o 7 9 0 234.73 271.51 55.70 o 8 9 0 2782.05 2887.28 170.24 o 9 9 0 5403.40 4954.62 257.67 o -12 10 0 268.51 381.38 44.98 o -11 10 0 3536.97 3722.92 140.55 o -10 10 0 1337.62 1413.75 68.97 o -9 10 0 9.61 13.95 18.74 o -8 10 0 113.42 126.74 22.84 o -7 10 0 2473.42 2373.70 132.77 o -6 10 0 5091.00 5094.86 169.61 o -5 10 0 3746.99 3616.79 124.01 o -4 10 0 46.55 51.98 13.98 o -3 10 0 2253.66 2104.53 84.23 o -2 10 0 64.93 66.12 21.16 o -1 10 0 58.99 71.14 21.79 o 0 10 0 4465.65 4507.68 313.65 o 1 10 0 9.18 17.59 19.23 o 2 10 0 3181.77 3479.67 129.85 o 3 10 0 9376.04 9227.24 301.63 o 4 10 0 37.76 92.04 39.49 o 5 10 0 3.30 5.51 36.68 o 6 10 0 1.61 -2.25 37.92 o 7 10 0 2013.81 1848.26 129.06 o 8 10 0 3625.25 3638.02 206.70 o -11 11 0 861.84 1021.56 61.59 o -10 11 0 57.24 63.74 24.91 o -9 11 0 4.22 18.68 41.63 o -8 11 0 3594.02 3650.17 208.16 o -7 11 0 6403.76 6193.70 317.98 o -6 11 0 391.08 363.22 57.05 o -5 11 0 306.22 337.45 53.56 o -4 11 0 1236.86 1243.92 90.24 o -3 11 0 22.45 27.09 19.09 o -2 11 0 1538.91 1517.75 69.33 o -1 11 0 480.01 494.70 41.13 o 0 11 0 2280.04 2196.23 107.23 o 1 11 0 5242.15 5384.25 206.93 o 2 11 0 4376.40 4514.61 326.20 o 3 11 0 40.96 38.48 41.63 o 4 11 0 172.66 173.62 49.85 o 5 11 0 2320.06 2408.39 150.89 o 6 11 0 3509.26 3527.30 200.74 o 7 11 0 4873.09 5218.03 272.97 o -10 12 0 452.03 465.27 81.46 o -9 12 0 4631.29 5011.22 277.03 o -8 12 0 7294.41 6967.16 359.39 o -7 12 0 307.08 279.95 56.94 o -6 12 0 76.95 42.08 37.02 o -5 12 0 333.17 310.89 53.45 o -4 12 0 1278.89 1250.67 93.95 o -3 12 0 3901.12 3914.93 210.08 o -2 12 0 2451.58 2469.41 100.56 o -1 12 0 590.17 584.55 52.66 o 0 12 0 2687.46 2566.17 153.48 o 1 12 0 527.66 538.28 45.73 o 2 12 0 749.98 735.94 53.81 o 3 12 0 619.71 700.78 81.35 o 4 12 0 1570.98 1575.96 118.60 o 5 12 0 3156.98 3329.93 194.55 o 6 12 0 1572.31 1782.89 130.07 o -9 13 0 3266.52 3014.31 192.52 o -8 13 0 121.55 57.50 48.27 o -7 13 0 332.75 333.62 64.70 o -6 13 0 510.13 463.92 68.30 o -5 13 0 2805.79 2708.60 165.07 o -4 13 0 4690.55 4591.18 245.97 o -3 13 0 6.21 27.12 32.86 o -2 13 0 1228.13 1080.54 86.75 o -1 13 0 1763.14 1696.56 103.58 o 0 13 0 46.26 42.19 29.03 o 1 13 0 1146.59 1242.58 70.45 o 2 13 0 321.78 307.07 66.61 o 3 13 0 1431.48 1425.41 117.13 o 4 13 0 2834.71 2660.32 169.79 o -8 14 0 3.32 28.36 41.75 o -7 14 0 422.39 282.99 63.91 o -6 14 0 1823.52 1636.16 122.08 o -5 14 0 3144.63 2791.86 170.92 o -4 14 0 6.40 -7.09 32.63 o -3 14 0 155.01 111.28 41.86 o -2 14 0 258.11 293.68 58.29 o -1 14 0 1165.79 1315.14 103.29 o 0 14 0 747.13 747.07 58.61 o 1 14 0 68.64 97.31 42.98 o 2 14 0 2331.56 2331.20 157.19 o -5 15 0 36.54 21.04 41.63 o -4 15 0 81.85 75.05 45.23 o -3 15 0 794.68 802.72 90.47 o -2 15 0 3763.47 3660.52 212.21 o -1 15 0 2080.86 1889.67 132.10 o 0 -15 1 5.41 40.72 33.63 o 1 -15 1 499.15 555.85 78.54 o 2 -15 1 1.61 7.20 40.06 o 3 -15 1 839.89 664.32 81.01 o 4 -15 1 1048.24 908.15 96.99 o 5 -15 1 44.78 44.56 38.03 o -3 -14 1 2936.05 3070.46 186.90 o -2 -14 1 831.69 866.51 63.78 o -1 -14 1 380.36 415.58 58.40 o 0 -14 1 334.59 330.11 51.08 o 1 -14 1 266.40 306.97 40.76 o 2 -14 1 2689.43 2748.99 164.28 o 3 -14 1 1265.53 1303.78 102.51 o 4 -14 1 1125.89 1095.73 100.03 o 5 -14 1 959.01 893.86 91.37 o 6 -14 1 1017.76 845.48 90.69 o 7 -14 1 0.15 2.14 42.53 o 8 -14 1 6.97 31.06 45.91 o -5 -13 1 3727.18 3842.35 217.16 o -4 -13 1 6755.16 6903.93 341.16 o -3 -13 1 2099.01 2218.46 146.28 o -2 -13 1 145.35 150.16 33.45 o -1 -13 1 77.91 101.73 32.80 o 0 -13 1 3019.04 3335.77 181.66 o 1 -13 1 2874.67 2809.92 179.70 o 2 -13 1 1697.55 1801.49 82.84 o 3 -13 1 49.93 68.86 36.79 o 4 -13 1 640.29 618.08 72.91 o 5 -13 1 91.63 64.02 36.79 o 6 -13 1 468.13 411.60 66.39 o 7 -13 1 61.00 53.90 44.78 o 8 -13 1 912.84 932.91 99.13 o 9 -13 1 2108.05 2152.63 153.59 o -6 -12 1 3597.08 3434.02 199.39 o -5 -12 1 4041.15 4006.97 219.64 o -4 -12 1 98.04 69.65 45.68 o -3 -12 1 112.31 91.84 28.98 o -2 -12 1 1.73 50.57 23.79 o -1 -12 1 4606.55 5066.29 181.34 o 0 -12 1 2735.99 2709.34 355.34 o 1 -12 1 431.29 407.30 38.61 o 2 -12 1 418.64 411.51 44.73 o 3 -12 1 362.35 460.02 40.06 o 4 -12 1 1430.39 1237.95 92.38 o 5 -12 1 1892.82 1607.69 111.73 o 6 -12 1 109.86 112.41 41.63 o 7 -12 1 956.49 773.02 84.05 o 8 -12 1 1139.75 1176.85 107.12 o 9 -12 1 1658.43 1560.21 124.22 o 10 -12 1 77.34 91.03 52.55 o -7 -11 1 2841.35 2694.98 165.97 o -6 -11 1 1393.03 1344.06 111.17 o -5 -11 1 16.22 27.79 40.51 o -4 -11 1 2412.95 2429.77 147.51 o -3 -11 1 712.83 831.88 54.46 o -2 -11 1 3161.35 3510.90 132.30 o -1 -11 1 3093.39 3236.55 151.28 o 0 -11 1 60.13 89.89 24.49 o 1 -11 1 74.69 81.79 23.03 o 2 -11 1 877.85 947.27 52.11 o 3 -11 1 6634.16 5844.22 197.69 o 4 -11 1 3339.74 3149.56 124.34 o 5 -11 1 209.70 173.96 41.97 o 6 -11 1 5635.46 5724.15 294.92 o 7 -11 1 816.76 909.05 86.64 o 8 -11 1 377.09 455.82 71.34 o 9 -11 1 324.56 423.30 71.90 o 10 -11 1 137.12 176.21 59.19 o 11 -11 1 2063.16 2340.99 163.04 o -8 -10 1 1790.56 1790.99 127.60 o -7 -10 1 1543.61 1273.73 105.54 o -6 -10 1 139.52 189.60 52.88 o -5 -10 1 849.31 819.04 81.46 o -4 -10 1 5090.10 5092.87 178.96 o -3 -10 1 8347.43 8136.14 268.14 o -2 -10 1 8538.54 8683.85 318.21 o -1 -10 1 3723.06 3746.14 135.31 o 0 -10 1 2504.41 2361.88 141.04 o 1 -10 1 2696.38 2788.47 105.19 o 2 -10 1 5376.21 4985.58 170.20 o 3 -10 1 1478.75 1355.76 61.61 o 4 -10 1 182.24 182.00 25.82 o 5 -10 1 74.88 66.86 20.36 o 6 -10 1 25.29 6.36 24.64 o 7 -10 1 1498.17 1497.22 64.49 o 8 -10 1 307.36 318.86 31.20 o 9 -10 1 1197.46 1238.21 61.01 o 10 -10 1 2752.37 2823.33 183.91 o 11 -10 1 1522.70 1697.93 155.11 o 12 -10 1 70.21 73.03 35.78 o -9 -9 1 142.22 201.52 52.88 o -8 -9 1 371.91 349.26 63.24 o -7 -9 1 666.52 584.66 69.43 o -6 -9 1 188.02 125.57 40.96 o -5 -9 1 5645.13 5760.04 277.48 o -4 -9 1 6750.18 6895.76 277.87 o -3 -9 1 2743.90 2933.27 110.13 o -2 -9 1 100.58 146.71 24.35 o -1 -9 1 23.71 32.12 17.22 o 0 -9 1 960.24 1010.28 52.55 o 1 -9 1 9101.75 9547.26 310.39 o 2 -9 1 2760.08 2650.49 75.00 o 3 -9 1 1371.51 1326.78 61.70 o 4 -9 1 1028.65 974.95 45.84 o 5 -9 1 846.64 777.70 32.11 o 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