# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 219.32 _exptl_crystal_F_000 630.00 _reflns_d_resolution_high 0.7705 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7800 _cell_length_b 10.8978 _cell_length_c 11.4048 _cell_angle_alpha 89.383 _cell_angle_beta 62.989 _cell_angle_gamma 62.678 _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 16102.41 17704.56 743.16 o 3 0 0 5404.40 4977.79 134.99 o 4 0 0 2887.75 2880.41 74.98 o 5 0 0 4660.78 4478.68 129.79 o 6 0 0 179.26 157.61 9.83 o 7 0 0 1282.01 1196.46 35.50 o 8 0 0 53.68 49.29 8.59 o 9 0 0 1867.60 1698.05 95.81 o 10 0 0 1.09 -2.91 4.32 o -10 1 0 55.51 61.13 11.90 o -9 1 0 749.72 739.35 29.57 o -8 1 0 1021.30 949.29 32.67 o -7 1 0 2234.28 2090.04 63.06 o -6 1 0 5528.69 5249.57 179.86 o -5 1 0 67.91 74.43 5.52 o -4 1 0 11560.72 11816.65 456.72 o -3 1 0 1604.16 1705.12 37.75 o -2 1 0 5135.44 4885.02 129.26 o -1 1 0 41.82 93.50 14.17 o 2 1 0 10095.92 11081.75 382.26 o 3 1 0 3371.06 3106.17 75.08 o 4 1 0 2917.44 2672.54 62.57 o 5 1 0 11528.29 10402.30 388.71 o 6 1 0 770.22 820.75 21.76 o 7 1 0 3652.68 3399.81 101.34 o 8 1 0 158.51 137.45 8.72 o 9 1 0 2350.82 2111.58 160.15 o 10 1 0 484.94 465.06 20.34 o 11 1 0 375.36 388.67 26.26 o -9 2 0 705.54 686.83 30.72 o -8 2 0 182.57 170.13 12.38 o -7 2 0 1163.22 1153.70 38.28 o -6 2 0 4492.81 4264.58 146.22 o -5 2 0 690.49 651.55 19.99 o -4 2 0 6885.51 6429.52 207.88 o -3 2 0 271.68 223.53 9.16 o -2 2 0 29199.33 34562.81 2021.90 o -1 2 0 4305.32 4094.73 104.40 o 0 2 0 3517.87 3694.40 64.22 o 1 2 0 14040.33 19539.57 660.54 o 2 2 0 1249.87 1159.86 22.22 o 3 2 0 4736.63 4007.19 96.10 o 4 2 0 1.88 6.53 4.75 o 5 2 0 6129.53 5485.50 159.11 o 6 2 0 672.35 694.58 17.72 o 7 2 0 3229.13 3056.08 86.54 o 8 2 0 824.82 776.55 23.68 o 9 2 0 3313.76 3081.41 114.10 o 10 2 0 1173.39 1123.76 37.78 o 11 2 0 719.65 703.58 29.91 o -9 3 0 265.12 276.54 23.27 o -8 3 0 1372.43 1305.82 48.46 o -7 3 0 349.39 342.55 17.12 o -6 3 0 3322.78 3327.95 115.60 o -5 3 0 206.21 215.28 12.96 o -4 3 0 1517.61 1419.74 37.91 o -3 3 0 119.28 120.74 7.73 o -2 3 0 4212.42 3929.42 103.86 o -1 3 0 1012.96 1035.16 18.56 o 0 3 0 2857.00 2618.07 68.04 o 1 3 0 8152.90 10306.35 396.91 o 2 3 0 303.25 298.92 5.12 o 3 3 0 26413.15 27364.29 1470.99 o 4 3 0 1278.75 1126.76 21.35 o 5 3 0 15171.56 15296.95 631.01 o 6 3 0 3217.22 2795.78 75.13 o 7 3 0 1251.32 1160.07 30.09 o 8 3 0 1397.33 1346.59 37.86 o 9 3 0 688.94 670.92 25.48 o 10 3 0 1466.46 1375.01 48.65 o 11 3 0 93.94 96.99 9.41 o -8 4 0 1733.19 1655.03 64.52 o -7 4 0 146.57 156.76 15.17 o -6 4 0 2530.28 2555.15 84.21 o -5 4 0 3503.40 3492.39 111.47 o -4 4 0 2113.62 2135.06 65.86 o -3 4 0 4542.49 4525.04 141.91 o -2 4 0 912.67 943.48 16.94 o -1 4 0 3540.41 3457.63 74.82 o 0 4 0 1640.69 1805.71 50.04 o 1 4 0 531.72 590.63 7.75 o 2 4 0 2324.10 2522.86 40.24 o 3 4 0 25893.48 31849.16 1712.60 o 4 4 0 1289.19 1164.12 40.19 o 5 4 0 4412.62 3616.07 91.58 o 6 4 0 4596.04 4122.46 110.83 o 7 4 0 2762.04 2570.93 71.18 o 8 4 0 3032.80 2784.08 78.24 o 9 4 0 4.98 5.47 3.25 o 10 4 0 1463.37 1272.24 50.19 o 11 4 0 249.90 236.64 14.87 o 12 4 0 962.19 961.43 37.08 o -7 5 0 145.15 163.94 14.24 o -6 5 0 476.40 502.77 22.89 o -5 5 0 203.03 204.54 14.45 o -4 5 0 1851.35 1887.52 45.77 o -3 5 0 3010.01 2958.83 72.19 o -2 5 0 1477.67 1510.39 28.77 o -1 5 0 7094.39 7300.13 232.21 o 0 5 0 291.89 232.28 5.99 o 1 5 0 11677.28 14036.33 445.46 o 2 5 0 2446.97 2198.37 77.28 o 3 5 0 13994.59 18177.34 629.78 o 4 5 0 2530.84 2524.66 51.37 o 5 5 0 824.32 760.83 31.42 o 6 5 0 3049.33 2756.19 147.48 o 7 5 0 364.91 359.10 16.15 o 8 5 0 2008.79 1934.71 98.93 o 9 5 0 12.99 15.96 3.63 o 10 5 0 1181.74 1126.86 36.89 o 11 5 0 405.79 380.83 15.65 o 12 5 0 1263.26 1227.80 47.69 o -7 6 0 974.71 1028.81 32.17 o -6 6 0 65.33 69.80 6.21 o -5 6 0 803.03 843.54 22.60 o -4 6 0 3.18 3.04 2.37 o -3 6 0 5601.38 5569.07 152.92 o -2 6 0 6.88 8.00 2.28 o -1 6 0 3683.33 3620.99 94.70 o 0 6 0 17.62 25.88 2.21 o 1 6 0 4029.10 3819.70 78.69 o 2 6 0 4820.76 5140.94 135.52 o 3 6 0 2458.72 2586.46 136.48 o 4 6 0 3700.91 3505.35 79.07 o 5 6 0 389.71 384.55 7.55 o 6 6 0 7871.30 7333.58 677.61 o 7 6 0 1455.51 1411.36 101.52 o 8 6 0 3955.32 3862.85 307.37 o 9 6 0 2146.64 2106.52 209.65 o 10 6 0 748.03 696.84 20.58 o 11 6 0 922.81 844.41 26.45 o 12 6 0 18.74 24.50 5.06 o -6 7 0 137.02 150.56 13.06 o -5 7 0 1602.96 1653.35 54.76 o -4 7 0 11.98 10.65 4.48 o -3 7 0 1923.79 1992.12 71.18 o -2 7 0 1640.40 1697.32 42.84 o -1 7 0 2216.98 2248.39 55.62 o 0 7 0 2303.80 2271.65 56.34 o 1 7 0 427.87 433.53 6.68 o 2 7 0 3135.00 3414.29 68.44 o 3 7 0 7.45 8.57 1.67 o 4 7 0 4875.52 5027.32 154.19 o 5 7 0 228.87 200.59 4.76 o 6 7 0 3765.01 3467.70 153.14 o 7 7 0 695.48 656.94 46.40 o 8 7 0 2384.98 2245.95 255.68 o 9 7 0 2187.48 2115.95 53.98 o 10 7 0 105.55 97.71 7.16 o 11 7 0 2012.08 1845.31 52.87 o 12 7 0 151.78 164.88 13.30 o -5 8 0 1139.18 1131.85 42.37 o -4 8 0 109.67 114.55 8.01 o -3 8 0 1616.10 1681.91 51.18 o -2 8 0 1374.16 1384.77 39.48 o -1 8 0 1275.39 1298.38 31.87 o 0 8 0 4949.18 5140.78 154.46 o 1 8 0 782.69 815.91 12.92 o 2 8 0 4191.79 4164.12 91.59 o 3 8 0 3052.74 3029.40 84.97 o 4 8 0 2083.92 2281.14 151.28 o 5 8 0 1000.80 974.61 24.10 o 6 8 0 1691.28 1469.68 33.07 o 7 8 0 2329.33 2132.67 152.17 o 8 8 0 633.55 611.03 70.61 o 9 8 0 1499.63 1416.83 69.40 o 10 8 0 131.91 137.86 6.26 o 11 8 0 832.76 802.76 24.67 o 12 8 0 27.11 27.82 4.42 o -4 9 0 1944.87 1975.14 61.71 o -3 9 0 136.75 144.69 7.61 o -2 9 0 1440.05 1432.31 42.06 o -1 9 0 62.66 59.72 4.57 o 0 9 0 3257.77 3212.65 88.85 o 1 9 0 177.34 162.35 5.66 o 2 9 0 6083.02 6045.58 157.14 o 3 9 0 465.65 486.47 11.08 o 4 9 0 3785.07 3813.65 220.89 o 5 9 0 2437.92 2348.06 170.44 o 6 9 0 1333.79 1331.91 57.32 o 7 9 0 4107.56 4129.68 221.37 o 8 9 0 25.29 29.24 4.14 o 9 9 0 2342.42 2109.79 149.00 o 10 9 0 93.98 89.89 5.41 o 11 9 0 553.63 514.48 26.02 o 12 9 0 519.31 513.33 19.12 o -3 10 0 10.70 10.78 3.53 o -2 10 0 1936.18 1931.20 56.14 o -1 10 0 125.37 122.81 12.09 o 0 10 0 1975.57 1931.62 41.48 o 1 10 0 1689.89 1594.44 37.05 o 2 10 0 619.42 635.78 14.16 o 3 10 0 2614.90 2539.31 65.54 o 4 10 0 1311.55 1299.61 43.21 o 5 10 0 1136.28 1193.24 69.55 o 6 10 0 287.27 288.98 24.30 o 7 10 0 501.15 496.76 26.39 o 8 10 0 43.43 37.63 4.09 o 9 10 0 2303.68 2217.91 196.85 o 10 10 0 161.09 173.75 10.98 o 11 10 0 1007.87 945.30 62.11 o 12 10 0 664.55 664.52 33.27 o -1 11 0 311.82 292.74 12.05 o 0 11 0 1991.18 1928.06 47.02 o 1 11 0 1244.53 1245.22 37.73 o 2 11 0 1367.67 1294.05 55.29 o 3 11 0 3286.47 3294.87 99.45 o 4 11 0 32.00 37.75 6.23 o 5 11 0 4136.77 4060.89 158.71 o 6 11 0 51.15 55.96 5.11 o 7 11 0 2290.78 2220.09 247.04 o 8 11 0 1123.19 1088.01 76.22 o 9 11 0 1309.25 1264.50 98.70 o 10 11 0 676.39 649.58 36.35 o 11 11 0 348.45 334.98 22.50 o 0 12 0 70.63 74.37 7.53 o 1 12 0 973.26 946.09 28.84 o 2 12 0 113.91 109.13 10.20 o 3 12 0 1432.97 1357.58 28.85 o 4 12 0 19.66 20.81 2.54 o 5 12 0 3086.99 2982.05 119.11 o 6 12 0 597.32 577.12 30.55 o 7 12 0 2378.81 2229.60 242.20 o 8 12 0 1365.36 1346.68 194.53 o 9 12 0 217.04 196.10 25.04 o 10 12 0 2106.45 2057.73 123.94 o 11 12 0 12.72 5.91 3.52 o 2 13 0 431.47 414.79 25.56 o 3 13 0 1481.96 1329.40 78.86 o 4 13 0 269.17 243.12 8.21 o 5 13 0 658.57 643.26 26.50 o 6 13 0 822.62 747.52 34.74 o 7 13 0 230.85 221.47 12.56 o 8 13 0 1041.42 946.92 95.27 o 9 13 0 54.33 61.11 10.03 o 10 13 0 885.37 1036.73 53.43 o 5 14 0 618.04 536.15 16.62 o 6 14 0 2423.19 2296.16 93.87 o 7 14 0 99.73 105.34 10.37 o -7 -14 1 36.85 37.33 7.99 o -6 -14 1 1145.93 1201.61 52.82 o -5 -14 1 9.52 -0.56 3.65 o -9 -13 1 121.36 139.41 15.02 o -8 -13 1 1759.37 1990.83 90.97 o -7 -13 1 88.90 100.17 11.11 o -6 -13 1 3023.98 2789.81 154.43 o -5 -13 1 300.37 260.46 17.86 o -4 -13 1 1133.87 1046.15 45.34 o -3 -13 1 1556.01 1386.99 42.48 o -2 -13 1 109.08 89.61 7.36 o -10 -12 1 1635.87 1822.56 92.01 o -9 -12 1 18.06 17.97 7.73 o -8 -12 1 882.21 773.39 102.47 o -7 -12 1 5.95 3.46 3.02 o -6 -12 1 1557.06 1503.29 72.14 o -5 -12 1 344.79 344.66 17.11 o -4 -12 1 752.60 703.39 25.23 o -3 -12 1 1255.16 1131.14 33.80 o -2 -12 1 365.10 336.79 10.51 o -1 -12 1 2769.53 2606.77 107.40 o 0 -12 1 173.01 201.07 7.58 o -11 -11 1 5.71 9.11 7.33 o -10 -11 1 1648.25 1684.31 84.76 o -9 -11 1 170.58 182.03 8.44 o -8 -11 1 504.51 518.51 26.44 o -7 -11 1 1785.34 1670.12 267.33 o -6 -11 1 209.43 194.26 23.55 o -5 -11 1 2595.19 2544.20 116.65 o -4 -11 1 93.13 91.96 4.24 o -3 -11 1 634.43 657.05 23.04 o -2 -11 1 28.08 27.47 3.10 o -1 -11 1 2243.91 2157.11 65.84 o 0 -11 1 219.06 201.03 7.89 o 1 -11 1 1069.55 1020.00 33.75 o 2 -11 1 351.31 341.66 13.68 o -11 -10 1 267.03 243.11 13.95 o -10 -10 1 601.87 570.75 29.12 o -9 -10 1 415.09 414.54 24.11 o -8 -10 1 2520.37 2534.57 151.16 o -7 -10 1 740.86 723.11 48.51 o -6 -10 1 562.47 541.06 85.89 o -5 -10 1 6256.52 5974.73 642.91 o -4 -10 1 451.66 481.74 26.94 o -3 -10 1 5163.92 5062.13 170.63 o -2 -10 1 668.57 652.79 14.20 o -1 -10 1 3645.71 3366.64 77.69 o 0 -10 1 2637.59 2458.50 60.45 o 1 -10 1 786.27 773.99 28.98 o 2 -10 1 1081.60 1048.96 36.59 o 3 -10 1 341.40 339.98 13.80 o -11 -9 1 660.27 649.84 24.59 o -10 -9 1 279.97 286.42 9.36 o -9 -9 1 1860.91 1826.57 88.47 o -8 -9 1 2.29 3.53 1.40 o -7 -9 1 3180.20 3044.52 205.35 o -6 -9 1 569.97 580.93 33.76 o -5 -9 1 2571.43 2516.59 253.03 o -4 -9 1 236.19 247.43 11.24 o -3 -9 1 6396.59 6323.89 177.86 o -2 -9 1 27.56 32.04 4.25 o -1 -9 1 3705.10 3580.91 69.85 o 0 -9 1 3205.62 3239.00 89.79 o 1 -9 1 757.16 748.79 20.12 o 2 -9 1 2093.99 2104.78 58.92 o 3 -9 1 161.35 178.15 8.78 o 4 -9 1 2642.50 2800.90 89.59 o -11 -8 1 1107.41 1001.96 27.61 o -10 -8 1 282.74 269.19 10.89 o -9 -8 1 1524.72 1423.72 42.12 o -8 -8 1 0.15 1.01 1.36 o -7 -8 1 8326.76 7748.38 517.87 o -6 -8 1 766.88 746.96 44.98 o -5 -8 1 2101.57 2048.80 111.09 o -4 -8 1 1652.54 1745.26 107.35 o -3 -8 1 2304.73 2385.63 84.41 o -2 -8 1 5563.27 5655.67 166.45 o -1 -8 1 250.70 241.68 6.27 o 0 -8 1 4186.94 4080.35 119.58 o 1 -8 1 9.59 16.18 2.81 o 2 -8 1 3943.80 4023.36 120.43 o 3 -8 1 699.57 696.33 29.14 o 4 -8 1 1753.09 1811.34 53.81 o 5 -8 1 592.31 618.92 22.42 o -12 -7 1 6.53 1.98 2.93 o -11 -7 1 630.06 601.55 18.71 o -10 -7 1 0.97 3.26 2.34 o -9 -7 1 1487.22 1338.56 35.65 o -8 -7 1 103.68 101.43 7.55 o -7 -7 1 1966.91 1837.75 124.00 o -6 -7 1 1127.83 1084.94 47.24 o -5 -7 1 2497.67 2363.58 141.77 o -4 -7 1 2977.79 3109.51 107.13 o -3 -7 1 2370.35 2376.23 111.39 o -2 -7 1 8706.17 8775.29 240.10 o -1 -7 1 141.20 137.85 3.28 o 0 -7 1 5510.41 5445.21 160.79 o 1 -7 1 1407.11 1397.95 32.99 o 2 -7 1 6430.87 6601.79 218.72 o 3 -7 1 1947.09 1854.81 44.12 o 4 -7 1 593.20 608.64 20.63 o 5 -7 1 1503.96 1532.65 42.91 o 6 -7 1 173.54 176.32 9.63 o -11 -6 1 1477.59 1418.77 47.20 o -10 -6 1 266.96 253.37 15.14 o -9 -6 1 2275.76 2126.41 59.68 o -8 -6 1 2368.31 2353.22 169.53 o -7 -6 1 699.62 628.80 45.29 o -6 -6 1 1651.83 1543.86 74.04 o -5 -6 1 11.83 4.36 3.78 o -4 -6 1 6065.71 6166.79 340.11 o -3 -6 1 569.91 621.00 39.04 o -2 -6 1 14194.42 18372.70 652.69 o -1 -6 1 41.49 35.36 5.21 o 0 -6 1 4091.70 4003.78 85.24 o 1 -6 1 3805.16 3660.51 95.98 o 2 -6 1 4229.54 4245.54 102.11 o 3 -6 1 4228.75 4217.44 107.16 o 4 -6 1 288.31 314.13 9.71 o 5 -6 1 3077.38 3153.53 82.37 o 6 -6 1 4.68 7.71 3.47 o 7 -6 1 1700.70 1759.72 54.27 o -11 -5 1 303.47 301.84 13.61 o -10 -5 1 597.47 536.14 17.81 o -9 -5 1 681.54 625.60 22.13 o -8 -5 1 2228.01 2159.66 143.59 o -7 -5 1 1690.36 1669.01 40.12 o -6 -5 1 3489.44 3190.29 78.45 o -5 -5 1 219.34 209.38 10.31 o -4 -5 1 6656.50 6305.10 733.64 o -3 -5 1 5409.43 6234.37 258.22 o -2 -5 1 5645.42 6293.55 288.92 o -1 -5 1 1622.72 1523.38 26.08 o 0 -5 1 605.95 533.56 18.26 o 1 -5 1 672.97 650.97 10.99 o 2 -5 1 2575.68 2625.63 57.25 o 3 -5 1 3128.57 3128.19 72.25 o 4 -5 1 484.97 490.54 17.22 o 5 -5 1 1268.05 1316.49 33.54 o 6 -5 1 137.12 158.81 8.47 o 7 -5 1 2141.58 2138.86 85.27 o 8 -5 1 948.55 988.44 33.99 o -11 -4 1 547.66 535.45 21.56 o -10 -4 1 781.00 728.09 24.18 o -9 -4 1 3.88 5.35 3.01 o -8 -4 1 2503.63 2408.41 67.12 o -7 -4 1 174.60 163.45 6.98 o -6 -4 1 1731.16 1693.42 38.58 o -5 -4 1 5.47 8.11 1.69 o -4 -4 1 8687.85 9048.10 606.60 o -3 -4 1 4571.06 5121.86 176.56 o -2 -4 1 1353.83 1355.18 23.59 o -1 -4 1 7526.10 8893.27 259.02 o 0 -4 1 2489.88 2568.51 44.52 o 1 -4 1 10764.65 11337.66 334.46 o 2 -4 1 107.08 109.13 3.52 o 3 -4 1 5801.50 5814.46 146.71 o 4 -4 1 1002.36 963.28 37.52 o 5 -4 1 3976.39 4003.30 136.19 o 6 -4 1 3691.61 3634.09 129.28 o 7 -4 1 707.45 705.84 27.93 o 8 -4 1 1344.76 1290.78 50.52 o -11 -3 1 255.74 257.73 15.07 o -10 -3 1 1833.24 1802.03 62.88 o -9 -3 1 12.02 9.33 3.78 o -8 -3 1 2025.24 1941.72 59.50 o -7 -3 1 1928.18 1846.21 52.47 o -6 -3 1 1311.13 1198.05 27.96 o -5 -3 1 4093.64 3599.09 90.86 o -4 -3 1 2429.24 2201.61 48.60 o -3 -3 1 1905.21 1636.96 30.49 o -2 -3 1 301.94 300.30 7.07 o -1 -3 1 1044.61 1153.16 38.24 o 0 -3 1 1195.24 1274.57 15.66 o 1 -3 1 9588.21 10574.14 296.24 o 2 -3 1 4405.46 4542.72 98.58 o 3 -3 1 8483.48 8281.66 280.86 o 4 -3 1 2208.60 2105.20 80.25 o 5 -3 1 2914.86 2885.62 93.79 o 6 -3 1 5601.29 5379.45 195.13 o 7 -3 1 330.20 328.86 19.23 o 8 -3 1 2448.55 2364.15 82.94 o 9 -3 1 1.39 2.04 4.88 o -11 -2 1 23.75 24.68 6.83 o -10 -2 1 1463.18 1369.94 53.45 o -9 -2 1 340.58 328.36 14.56 o -8 -2 1 906.43 940.62 28.02 o -7 -2 1 981.93 952.16 30.23 o -6 -2 1 1540.99 1431.88 35.59 o -5 -2 1 6577.55 6098.98 185.27 o -4 -2 1 342.05 304.93 8.18 o -3 -2 1 1245.20 939.78 16.75 o -2 -2 1 5051.88 5266.34 182.07 o -1 -2 1 9679.99 13226.72 457.29 o 0 -2 1 7379.80 9020.03 191.45 o 1 -2 1 5583.85 5971.01 133.49 o 2 -2 1 5289.49 5033.58 139.41 o 3 -2 1 2088.67 1982.37 71.40 o 4 -2 1 4769.85 4512.80 129.66 o 5 -2 1 481.02 474.74 15.09 o 6 -2 1 2016.36 1924.80 61.50 o 7 -2 1 61.04 53.59 6.90 o 8 -2 1 2753.00 2739.27 100.36 o 9 -2 1 204.68 198.94 14.57 o 10 -2 1 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43.56 7.91 o