# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ss03 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 222.99 _exptl_crystal_F_000 740.00 _reflns_d_resolution_high 0.7736 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0791 _cell_length_b 11.9852 _cell_length_c 12.2528 _cell_angle_alpha 62.908 _cell_angle_beta 84.418 _cell_angle_gamma 80.862 _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 20772.68 20293.94 854.89 o 2 0 0 2504.28 2515.83 74.63 o 3 0 0 1786.59 1702.16 34.85 o 4 0 0 5988.20 5820.08 100.29 o 5 0 0 20221.14 19992.29 245.81 o 6 0 0 9351.05 9459.43 131.30 o 7 0 0 56.61 55.41 10.11 o 8 0 0 63.69 83.51 13.32 o 9 0 0 216.56 202.35 24.65 o 10 0 0 1873.42 1824.24 227.15 o 11 0 0 3733.34 3849.63 112.29 o 12 0 0 458.73 422.96 56.18 o 13 0 0 22.60 7.62 30.61 o 14 0 0 120.93 125.46 59.88 o -13 1 0 61.30 61.71 34.48 o -12 1 0 273.82 263.62 33.49 o -11 1 0 806.83 853.73 62.28 o -10 1 0 90.10 102.87 21.28 o -9 1 0 93.78 110.27 17.76 o -8 1 0 1372.94 1370.55 86.23 o -7 1 0 8053.72 7842.67 115.42 o -6 1 0 14281.92 14284.72 181.61 o -5 1 0 2756.45 2498.47 41.58 o -4 1 0 840.83 858.58 20.02 o -3 1 0 5250.11 5386.50 150.45 o -2 1 0 28681.43 28003.86 435.75 o 0 1 0 15966.25 15961.50 1244.03 o 2 1 0 1916.97 2030.24 35.11 o 3 1 0 213.98 243.75 10.31 o 4 1 0 8734.18 8631.45 164.91 o 5 1 0 10728.45 10892.50 146.72 o 6 1 0 1952.11 2103.24 39.49 o 7 1 0 136.59 155.06 14.47 o 8 1 0 276.60 262.32 19.88 o 9 1 0 12342.46 12303.36 364.19 o 10 1 0 6860.41 7131.08 345.56 o 11 1 0 783.34 804.90 55.62 o 12 1 0 54.87 39.00 28.75 o 13 1 0 356.17 278.73 45.20 o 14 1 0 975.24 1046.07 87.07 o -13 2 0 379.97 421.06 45.24 o -12 2 0 450.28 454.62 45.21 o -11 2 0 0.83 14.01 19.96 o -10 2 0 1799.52 1761.42 222.96 o -9 2 0 4171.30 4053.05 323.88 o -8 2 0 5972.34 5861.20 225.05 o -7 2 0 5900.19 5627.27 119.47 o -6 2 0 422.00 433.25 17.78 o -5 2 0 3314.85 3374.31 57.45 o -4 2 0 8898.58 8851.25 139.51 o -3 2 0 652.96 565.65 16.78 o -2 2 0 6433.27 6052.62 165.12 o -1 2 0 4582.90 4354.75 135.71 o 0 2 0 390.28 403.99 19.02 o 1 2 0 157.90 203.25 15.28 o 2 2 0 27404.47 27223.68 482.59 o 3 2 0 6890.80 6939.20 99.16 o 4 2 0 6243.13 6657.91 109.65 o 5 2 0 740.33 820.65 22.17 o 6 2 0 2965.74 3022.11 53.17 o 7 2 0 6142.43 6316.88 96.85 o 8 2 0 10299.20 10525.89 159.24 o 9 2 0 1579.25 1674.51 48.85 o 10 2 0 125.14 120.60 25.93 o 11 2 0 16.50 6.85 21.34 o 12 2 0 118.34 94.07 31.62 o 13 2 0 297.13 253.16 45.19 o 14 2 0 303.68 249.24 48.98 o -13 3 0 72.95 81.46 32.09 o -12 3 0 85.05 122.63 28.54 o -11 3 0 768.10 704.74 67.17 o -10 3 0 1946.59 1838.51 274.12 o -9 3 0 2787.35 2719.18 282.69 o -8 3 0 1320.17 1275.90 75.53 o -7 3 0 292.96 273.14 19.03 o -6 3 0 937.33 972.25 34.13 o -5 3 0 2903.10 2884.24 51.16 o -4 3 0 3044.87 2925.74 49.92 o -3 3 0 1471.45 1355.80 40.07 o -2 3 0 63.80 60.46 9.21 o -1 3 0 514.20 538.87 30.10 o 0 3 0 19180.10 19363.24 549.86 o 1 3 0 49725.43 49606.66 773.50 o 2 3 0 5389.23 5233.81 83.03 o 3 3 0 501.42 470.48 14.73 o 4 3 0 6576.32 7020.87 103.96 o 5 3 0 12325.74 12649.79 167.66 o 6 3 0 19383.85 20347.16 280.08 o 7 3 0 7680.92 7958.10 116.48 o 8 3 0 179.71 195.54 19.00 o 9 3 0 23.10 23.31 14.76 o 10 3 0 52.19 55.28 23.26 o 11 3 0 1394.69 1393.08 268.35 o 12 3 0 963.45 1045.29 68.01 o 13 3 0 90.22 36.77 34.10 o 14 3 0 8.23 -29.40 30.71 o -12 4 0 258.70 256.87 34.99 o -11 4 0 363.81 366.31 43.04 o -10 4 0 319.44 327.91 37.56 o -9 4 0 26.01 38.13 16.37 o -8 4 0 869.27 770.03 44.87 o -7 4 0 192.25 218.06 24.83 o -6 4 0 346.51 335.83 21.46 o -5 4 0 3272.11 3436.89 60.30 o -4 4 0 110.01 138.77 12.90 o -3 4 0 1669.04 1660.67 41.59 o -2 4 0 7896.79 8027.81 139.73 o -1 4 0 11370.14 11533.98 253.16 o 0 4 0 21263.01 21687.14 577.19 o 1 4 0 3752.67 3736.81 73.93 o 2 4 0 165.91 175.26 12.29 o 3 4 0 4199.13 4201.52 63.76 o 4 4 0 15958.15 17180.92 221.40 o 5 4 0 8325.03 8444.39 118.15 o 6 4 0 12055.48 12796.89 172.48 o 7 4 0 325.39 363.61 19.10 o 8 4 0 152.59 148.57 19.50 o 9 4 0 325.92 359.24 28.10 o 10 4 0 3956.02 4016.53 236.72 o 11 4 0 2983.07 3056.67 329.28 o 12 4 0 47.41 37.23 29.07 o 13 4 0 697.15 656.47 69.26 o 14 4 0 439.39 88.60 234.73 o -12 5 0 140.64 151.27 44.99 o -11 5 0 202.25 195.82 33.61 o -10 5 0 31.90 21.62 21.21 o -9 5 0 1501.31 1490.71 110.79 o -8 5 0 1884.06 1957.10 195.90 o -7 5 0 1747.65 1774.29 85.58 o -6 5 0 4496.24 4398.08 213.09 o -5 5 0 20.13 33.31 11.88 o -4 5 0 16161.59 15676.26 333.13 o -3 5 0 16665.38 16380.89 456.12 o -2 5 0 8598.93 8460.76 293.99 o -1 5 0 14971.03 15345.98 370.27 o 0 5 0 1248.20 1246.30 35.72 o 1 5 0 6051.97 6362.79 177.54 o 2 5 0 8113.49 7878.37 115.68 o 3 5 0 4615.58 4842.58 92.01 o 4 5 0 6407.45 6520.28 96.07 o 5 5 0 5929.22 6200.40 92.66 o 6 5 0 64.65 66.35 11.76 o 7 5 0 4156.43 4135.26 82.38 o 8 5 0 2936.19 2988.55 73.47 o 9 5 0 5113.71 5359.04 150.70 o 10 5 0 1443.31 1533.55 64.26 o 11 5 0 3.14 -19.90 24.64 o 12 5 0 1480.19 1489.15 142.38 o 13 5 0 1367.34 1312.68 180.99 o -11 6 0 2.45 9.70 24.35 o -10 6 0 864.61 866.20 48.39 o -9 6 0 2101.57 2089.02 87.97 o -8 6 0 1670.91 1714.58 204.59 o -7 6 0 2525.28 2575.68 126.53 o -6 6 0 81.09 67.81 16.12 o -5 6 0 5001.24 4842.23 184.99 o -4 6 0 7335.89 7057.66 335.92 o -3 6 0 5720.14 5533.37 364.17 o -2 6 0 7304.51 7318.35 290.02 o -1 6 0 4771.70 4796.54 156.24 o 0 6 0 1491.30 1559.09 59.15 o 1 6 0 8031.97 8078.56 206.21 o 2 6 0 5136.58 5046.39 106.21 o 3 6 0 7632.92 7662.90 117.95 o 4 6 0 5386.58 5382.35 90.26 o 5 6 0 1253.37 1322.92 38.56 o 6 6 0 15413.98 15385.69 235.24 o 7 6 0 10116.43 10210.96 205.99 o 8 6 0 6551.44 6591.33 211.05 o 9 6 0 1348.81 1344.51 54.98 o 10 6 0 24.01 34.38 24.11 o 11 6 0 2293.90 2300.93 358.72 o 12 6 0 2509.52 2462.98 311.04 o 13 6 0 764.97 695.44 66.00 o -11 7 0 503.55 543.22 68.73 o -10 7 0 578.22 596.91 50.40 o -9 7 0 116.07 73.61 26.29 o -8 7 0 36.34 46.57 21.32 o -7 7 0 17.16 20.47 16.76 o -6 7 0 480.84 476.37 46.02 o -5 7 0 1380.69 1462.86 120.15 o -4 7 0 749.09 752.02 68.18 o -3 7 0 1681.27 1668.95 115.84 o -2 7 0 892.05 829.89 37.06 o -1 7 0 267.23 267.91 23.68 o 0 7 0 5171.70 5483.31 204.07 o 1 7 0 3258.26 3270.27 81.14 o 2 7 0 1911.21 1915.42 54.05 o 3 7 0 53.25 49.95 11.54 o 4 7 0 2117.42 2154.84 49.03 o 5 7 0 8184.04 8380.17 239.36 o 6 7 0 5799.11 5627.27 111.72 o 7 7 0 4210.34 4204.77 141.60 o 8 7 0 1487.45 1372.50 61.37 o 9 7 0 122.93 70.55 23.13 o 10 7 0 630.51 690.66 75.18 o 11 7 0 2264.31 2232.22 293.06 o 12 7 0 859.29 841.36 68.59 o 13 7 0 867.79 374.24 313.14 o -10 8 0 2.81 17.10 24.52 o -9 8 0 26.18 11.13 23.05 o -8 8 0 32.31 12.51 21.64 o -7 8 0 283.45 277.12 41.23 o -6 8 0 677.76 739.04 64.31 o -5 8 0 519.01 520.77 42.95 o -4 8 0 451.31 404.53 31.39 o -3 8 0 495.39 518.59 67.87 o -2 8 0 3457.86 3301.52 253.51 o -1 8 0 3231.11 3154.50 207.91 o 0 8 0 2849.94 2981.16 171.79 o 1 8 0 142.58 139.76 21.37 o 2 8 0 2582.61 2666.34 113.40 o 3 8 0 4875.44 4936.94 135.59 o 4 8 0 2170.20 2221.72 67.36 o 5 8 0 2265.11 2327.68 63.66 o 6 8 0 1639.98 1610.44 58.22 o 7 8 0 22.23 15.22 18.08 o 8 8 0 614.66 570.38 39.77 o 9 8 0 1074.78 1109.07 65.78 o 10 8 0 1082.16 975.99 66.92 o 11 8 0 393.23 313.92 62.84 o 12 8 0 44.42 26.52 34.73 o -9 9 0 8.54 -1.97 25.23 o -8 9 0 136.57 106.08 31.70 o -7 9 0 100.67 101.87 27.83 o -6 9 0 161.38 128.35 27.60 o -5 9 0 298.91 240.04 32.87 o -4 9 0 2036.95 2061.98 156.17 o -3 9 0 2681.01 2652.28 251.79 o -2 9 0 3442.03 3651.83 226.01 o -1 9 0 947.86 1023.24 77.26 o 0 9 0 22.62 20.22 17.17 o 1 9 0 2311.71 2315.88 129.42 o 2 9 0 5189.37 5239.30 342.15 o 3 9 0 2817.81 2790.28 199.79 o 4 9 0 1702.34 1691.46 82.26 o 5 9 0 220.34 213.74 28.30 o 6 9 0 40.95 43.99 19.92 o 7 9 0 5833.23 6007.78 236.62 o 8 9 0 2142.81 2184.67 76.52 o 9 9 0 1491.41 1433.43 101.41 o 10 9 0 149.10 121.68 37.31 o 11 9 0 364.78 334.37 52.13 o -8 10 0 40.43 46.97 27.11 o -7 10 0 84.66 79.88 28.12 o -6 10 0 237.70 249.42 34.55 o -5 10 0 1783.93 1650.61 128.50 o -4 10 0 2347.47 2298.17 235.41 o -3 10 0 121.00 112.89 27.82 o -2 10 0 6.54 21.64 19.99 o -1 10 0 50.96 79.14 22.49 o 0 10 0 560.16 587.25 59.85 o 1 10 0 3143.56 3089.32 242.21 o 2 10 0 1560.37 1481.54 116.85 o 3 10 0 271.43 249.81 30.40 o 4 10 0 37.45 46.30 25.45 o 5 10 0 673.94 650.66 42.10 o 6 10 0 3595.57 3579.55 145.28 o 7 10 0 3879.65 3864.73 173.54 o 8 10 0 587.93 539.40 49.45 o 9 10 0 19.75 7.47 25.37 o 10 10 0 505.71 492.27 61.18 o -6 11 0 565.62 633.19 49.02 o -5 11 0 1336.73 1327.91 133.93 o -4 11 0 135.51 116.60 37.04 o -3 11 0 159.46 133.82 34.25 o -2 11 0 12.08 12.78 26.68 o -1 11 0 604.57 650.57 123.94 o 0 11 0 3698.81 3880.22 213.57 o 1 11 0 1647.81 1691.23 199.98 o 2 11 0 94.33 73.07 27.52 o 3 11 0 686.61 711.39 91.15 o 4 11 0 2187.53 2250.63 119.28 o 5 11 0 3759.96 4058.56 321.09 o 6 11 0 2963.93 2925.70 157.44 o 7 11 0 17.14 24.45 24.21 o 8 11 0 80.02 89.56 31.89 o 9 11 0 526.86 512.47 58.58 o -5 12 0 349.56 366.32 60.85 o -4 12 0 10.46 -13.99 28.06 o -3 12 0 29.82 40.19 30.31 o -2 12 0 671.24 731.77 115.12 o -1 12 0 2160.75 2160.43 263.79 o 0 12 0 812.26 858.46 107.22 o 1 12 0 106.87 58.69 30.73 o 2 12 0 1014.65 968.09 107.42 o 3 12 0 1292.31 1257.03 146.81 o 4 12 0 3236.39 3231.89 378.38 o 5 12 0 1436.32 1461.63 94.24 o 6 12 0 62.99 40.29 32.99 o 7 12 0 91.35 76.06 30.59 o 8 12 0 340.96 370.46 46.80 o -2 13 0 140.04 179.61 41.33 o -1 13 0 11.72 16.87 28.71 o 0 13 0 74.11 61.52 34.49 o 1 13 0 108.07 85.75 34.56 o 2 13 0 477.35 448.70 90.87 o 3 13 0 437.08 331.49 49.26 o 4 13 0 586.53 530.67 58.98 o 5 13 0 76.49 117.25 40.52 o 6 13 0 36.06 46.49 45.84 o -4 -13 1 67.73 77.09 36.41 o -3 -13 1 210.03 216.30 45.89 o -2 -13 1 166.99 173.67 52.69 o -1 -13 1 84.59 71.55 35.34 o 0 -13 1 19.55 15.05 29.79 o 1 -13 1 13.78 37.68 203.16 o -7 -12 1 728.46 766.47 103.13 o -6 -12 1 49.18 84.15 38.90 o -5 -12 1 673.93 675.04 64.54 o -4 -12 1 1320.87 1344.31 180.82 o -3 -12 1 939.25 962.43 126.55 o -2 -12 1 860.25 768.18 62.10 o -1 -12 1 403.65 290.81 44.31 o 0 -12 1 349.77 341.59 58.04 o 1 -12 1 1202.86 1171.33 155.14 o 2 -12 1 1074.23 1113.77 73.48 o 3 -12 1 796.58 873.78 66.81 o 4 -12 1 453.52 411.51 71.73 o -9 -11 1 645.09 668.66 57.66 o -8 -11 1 395.59 381.70 45.37 o -7 -11 1 67.23 57.56 27.97 o -6 -11 1 459.35 412.89 42.63 o -5 -11 1 2568.46 2490.87 258.77 o -4 -11 1 1915.28 1916.32 219.10 o -3 -11 1 2215.51 2142.04 213.56 o -2 -11 1 1589.77 1470.22 126.91 o -1 -11 1 8.38 -21.06 21.26 o 0 -11 1 2464.36 2640.98 261.63 o 1 -11 1 1639.96 1634.82 227.03 o 2 -11 1 723.20 723.47 85.33 o 3 -11 1 996.71 933.55 122.73 o 4 -11 1 16.51 5.12 27.48 o 5 -11 1 439.86 527.84 98.95 o 6 -11 1 182.34 194.01 41.55 o -10 -10 1 311.69 280.39 50.28 o -9 -10 1 94.29 61.02 30.20 o -8 -10 1 9.67 5.76 23.26 o -7 -10 1 920.11 884.25 54.92 o -6 -10 1 7298.69 7155.50 412.70 o -5 -10 1 2431.96 2336.41 105.08 o -4 -10 1 921.77 950.21 67.08 o -3 -10 1 190.88 188.43 28.77 o -2 -10 1 81.84 66.27 25.31 o -1 -10 1 2241.92 2273.69 233.33 o 0 -10 1 696.66 676.43 60.62 o 1 -10 1 26.26 47.09 22.96 o 2 -10 1 3.31 1.99 20.55 o 3 -10 1 40.63 45.44 23.81 o 4 -10 1 68.26 80.69 27.25 o 5 -10 1 252.99 237.25 41.13 o 6 -10 1 36.41 30.04 23.75 o 7 -10 1 183.45 171.77 34.10 o -11 -9 1 584.10 606.73 78.78 o -10 -9 1 57.94 45.84 29.15 o -9 -9 1 214.22 217.87 34.72 o -8 -9 1 1809.76 1777.89 89.09 o -7 -9 1 7312.69 7276.47 237.16 o -6 -9 1 4796.27 4640.80 148.55 o -5 -9 1 206.19 207.40 25.49 o -4 -9 1 51.05 66.65 19.16 o -3 -9 1 452.07 445.94 34.07 o -2 -9 1 1945.59 1905.06 120.64 o -1 -9 1 1538.69 1535.58 102.90 o 0 -9 1 124.88 139.46 23.64 o 1 -9 1 289.51 297.09 30.37 o 2 -9 1 113.25 115.79 26.04 o 3 -9 1 2092.87 2215.19 125.01 o 4 -9 1 931.82 1021.46 104.44 o 5 -9 1 443.32 378.90 55.86 o 6 -9 1 138.35 157.28 26.31 o 7 -9 1 138.36 140.52 34.11 o 8 -9 1 504.86 520.14 62.91 o 9 -9 1 491.15 46.84 190.43 o -12 -8 1 175.58 111.28 41.51 o -11 -8 1 38.55 42.11 33.63 o -10 -8 1 1024.95 1077.47 63.23 o -9 -8 1 928.06 950.93 69.54 o -8 -8 1 2153.69 2024.35 69.56 o -7 -8 1 563.80 575.54 38.62 o -6 -8 1 95.65 94.67 20.17 o -5 -8 1 679.96 658.14 37.65 o -4 -8 1 822.96 790.50 36.19 o -3 -8 1 1601.42 1754.52 142.17 o -2 -8 1 1906.08 1958.46 102.35 o -1 -8 1 7.98 0.49 14.81 o 0 -8 1 533.99 600.52 43.63 o 1 -8 1 3345.94 3337.14 304.29 o 2 -8 1 3896.49 3891.42 317.17 o 3 -8 1 4922.54 4961.18 378.26 o 4 -8 1 12.14 16.57 18.87 o 5 -8 1 183.27 182.03 31.14 o 6 -8 1 722.27 800.76 85.47 o 7 -8 1 473.97 513.20 41.18 o 8 -8 1 354.06 304.10 35.90 o 9 -8 1 50.43 35.84 23.76 o 10 -8 1 18.57 20.88 196.54 o -12 -7 1 1017.49 957.96 84.68 o -11 -7 1 2468.02 2292.44 257.51 o -10 -7 1 1424.20 1427.15 72.90 o -9 -7 1 115.01 104.76 24.97 o -8 -7 1 14.12 28.70 19.32 o -7 -7 1 1626.25 1587.19 75.90 o -6 -7 1 2475.22 2484.73 64.54 o -5 -7 1 8716.36 8668.78 202.38 o -4 -7 1 2187.17 2163.37 69.73 o -3 -7 1 228.61 256.45 21.31 o -2 -7 1 527.69 579.28 31.99 o -1 -7 1 6057.56 5930.49 229.49 o 0 -7 1 8706.26 8518.82 343.41 o 1 -7 1 6580.69 6612.17 389.22 o 2 -7 1 806.95 785.93 55.49 o 3 -7 1 327.94 314.48 26.43 o 4 -7 1 523.66 484.74 44.42 o 5 -7 1 455.71 437.72 34.36 o 6 -7 1 324.16 315.74 30.02 o 7 -7 1 233.69 224.18 28.69 o 8 -7 1 2.98 -9.42 18.03 o 9 -7 1 2.19 -14.76 19.31 o 10 -7 1 242.15 259.09 33.10 o -13 -6 1 613.95 648.15 85.92 o -12 -6 1 1214.40 1289.51 134.86 o -11 -6 1 2215.10 2173.08 157.79 o -10 -6 1 635.82 686.81 44.59 o -9 -6 1 53.90 38.55 21.50 o -8 -6 1 2131.80 2180.03 75.14 o -7 -6 1 5333.25 5436.90 142.36 o -6 -6 1 18245.61 18719.75 325.50 o -5 -6 1 9901.67 9768.73 174.45 o -4 -6 1 8.21 16.92 11.32 o -3 -6 1 2340.22 2330.22 52.42 o -2 -6 1 12902.34 12892.05 214.72 o -1 -6 1 18369.79 17911.18 474.45 o 0 -6 1 10047.66 10142.09 219.10 o 1 -6 1 29.56 44.45 14.04 o 2 -6 1 623.13 656.37 31.54 o 3 -6 1 1262.52 1234.66 84.27 o 4 -6 1 3581.95 3450.48 235.80 o 5 -6 1 3758.18 3700.85 176.64 o 6 -6 1 81.41 73.25 16.51 o 7 -6 1 350.04 333.72 29.72 o 8 -6 1 271.46 284.53 30.55 o 9 -6 1 1737.64 1768.88 62.98 o 10 -6 1 2100.84 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