# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' c in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 474.21 _exptl_crystal_F_000 1388.00 _reflns_d_resolution_high 0.8390 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4548 _cell_length_b 12.4176 _cell_length_c 22.6477 _cell_angle_alpha 86.510 _cell_angle_beta 79.359 _cell_angle_gamma 73.167 _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 0 809.39 1154.44 34.18 o 2 0 0 77191.76 75721.65 1904.50 o 3 0 0 6684.99 8942.18 242.09 o 4 0 0 322.04 227.50 40.13 o 5 0 0 1727.84 1669.97 136.44 o 6 0 0 95.38 86.81 48.88 o 7 0 0 156.41 112.89 49.18 o 8 0 0 541.30 657.66 85.28 o 9 0 0 570.49 802.33 101.74 o -9 1 0 219.56 170.80 84.47 o -8 1 0 27.52 90.88 70.93 o -7 1 0 589.29 539.13 81.67 o -6 1 0 1827.37 2136.12 71.34 o -5 1 0 745.59 1052.45 47.93 o -4 1 0 561.13 760.19 51.74 o -3 1 0 21612.31 24033.21 781.45 o -2 1 0 353.76 295.36 18.84 o -1 1 0 71571.84 66525.22 1180.56 o 0 1 0 17135.22 4563.77 2284.02 o 1 1 0 9892.84 9649.59 175.58 o 2 1 0 43851.37 49188.53 1243.92 o 3 1 0 9251.34 10134.42 274.99 o 4 1 0 27417.06 29802.88 772.35 o 5 1 0 1633.08 1569.19 79.33 o 6 1 0 6272.95 6069.33 194.72 o 7 1 0 1027.16 1282.95 147.94 o 8 1 0 8.36 75.25 70.23 o 9 1 0 1465.74 1198.42 111.42 o -9 2 0 423.24 359.46 95.67 o -8 2 0 303.95 429.92 93.68 o -7 2 0 6.70 -25.08 53.32 o -6 2 0 421.90 477.17 64.75 o -5 2 0 1546.56 2149.28 64.98 o -4 2 0 9760.21 11643.87 224.64 o -3 2 0 5548.71 6524.18 431.79 o -2 2 0 43606.33 43425.87 776.94 o -1 2 0 11793.17 13565.50 386.41 o 0 2 0 54581.53 49798.69 2716.80 o 1 2 0 5447.08 6796.18 128.27 o 2 2 0 848.60 953.88 44.45 o 3 2 0 8887.89 10255.87 279.19 o 4 2 0 12155.19 13336.85 362.26 o 5 2 0 1272.00 932.14 43.96 o 6 2 0 161.34 72.57 54.60 o 7 2 0 89.95 91.70 65.57 o 8 2 0 844.83 604.93 58.58 o 9 2 0 92.65 100.33 70.70 o -8 3 0 10.78 110.95 83.18 o -7 3 0 676.33 871.86 93.45 o -6 3 0 267.83 254.69 65.80 o -5 3 0 425.62 384.19 60.43 o -4 3 0 5390.15 5651.21 214.03 o -3 3 0 5582.70 6001.73 251.19 o -2 3 0 31187.67 29835.02 538.33 o -1 3 0 13857.39 11818.45 643.60 o 0 3 0 20805.90 20005.10 789.44 o 1 3 0 224874.30 201651.25 4149.55 o 2 3 0 29453.56 31901.26 494.10 o 3 3 0 55699.80 60857.02 1547.84 o 4 3 0 14101.65 14787.28 403.56 o 5 3 0 33.15 -30.10 30.10 o 6 3 0 473.77 331.69 63.12 o 7 3 0 524.49 315.47 75.37 o 8 3 0 778.57 856.00 92.63 o 9 3 0 2.14 -70.58 70.58 o -8 4 0 426.88 410.79 110.37 o -7 4 0 3.59 132.89 76.07 o -6 4 0 1538.77 1849.20 115.62 o -5 4 0 2584.35 2646.98 126.24 o -4 4 0 3875.23 4603.86 158.20 o -3 4 0 6092.32 6115.75 276.45 o -2 4 0 5907.82 5362.29 310.86 o -1 4 0 1474.78 1527.41 43.16 o 0 4 0 44111.40 39735.18 2148.22 o 1 4 0 440.67 843.08 56.12 o 2 4 0 41605.24 38946.45 704.28 o 3 4 0 5060.69 5039.22 189.51 o 4 4 0 864.24 700.59 57.28 o 5 4 0 7613.67 7877.46 236.84 o 6 4 0 333.94 334.72 58.22 o 7 4 0 1689.14 1462.21 115.97 o 8 4 0 1385.71 1108.93 96.13 o 9 4 0 641.77 542.39 108.15 o -7 5 0 17.71 65.92 98.23 o -6 5 0 441.06 471.46 87.27 o -5 5 0 3.62 43.75 61.72 o -4 5 0 2910.32 3002.00 129.39 o -3 5 0 11124.66 10340.23 357.53 o -2 5 0 4548.08 3900.89 86.48 o -1 5 0 85357.04 74570.70 1337.26 o 0 5 0 1718.95 1604.17 57.75 o 1 5 0 51761.38 46287.82 1578.76 o 2 5 0 6043.51 7003.80 144.61 o 3 5 0 3616.27 4550.74 81.00 o 4 5 0 1847.40 1760.17 67.90 o 5 5 0 5261.80 5704.28 192.85 o 6 5 0 748.75 975.12 83.77 o 7 5 0 13.48 65.18 83.07 o 8 5 0 282.46 311.97 88.20 o 9 5 0 1579.60 1376.22 132.19 o -7 6 0 6.96 1.17 93.45 o -6 6 0 440.93 291.20 103.02 o -5 6 0 7.61 3.27 62.07 o -4 6 0 1973.19 1562.08 103.14 o -3 6 0 2092.96 1877.20 107.10 o -2 6 0 21775.42 21615.61 1442.43 o -1 6 0 15089.95 12837.06 994.31 o 0 6 0 11612.35 11321.88 228.19 o 1 6 0 28667.70 28890.11 944.78 o 2 6 0 5454.78 4736.24 109.80 o 3 6 0 19251.80 19960.74 377.81 o 4 6 0 2056.08 2000.67 174.25 o 5 6 0 9192.63 9951.83 301.24 o 6 6 0 781.58 859.15 82.60 o 7 6 0 7.09 47.60 56.58 o 8 6 0 2321.35 2348.19 151.55 o 9 6 0 94.47 158.67 84.12 o -7 7 0 133.17 -107.22 107.22 o -6 7 0 9.84 228.55 117.25 o -5 7 0 1580.43 1092.95 114.57 o -4 7 0 555.88 516.61 93.10 o -3 7 0 7554.92 6733.06 233.57 o -2 7 0 3229.22 2697.14 125.65 o -1 7 0 1952.59 1960.34 220.45 o 0 7 0 4723.54 4236.21 110.28 o 1 7 0 16821.40 14776.13 657.43 o 2 7 0 4622.95 4414.75 157.21 o 3 7 0 12493.68 12809.05 257.47 o 4 7 0 1941.27 2112.87 72.78 o 5 7 0 3326.57 3150.28 89.38 o 6 7 0 433.71 361.79 68.60 o 7 7 0 3.84 -42.12 57.63 o 8 7 0 16.61 128.58 59.02 o 9 7 0 59.68 10.85 88.67 o -6 8 0 29.43 -87.97 87.97 o -5 8 0 961.11 723.23 116.79 o -4 8 0 1269.56 938.25 124.14 o -3 8 0 5886.35 5711.63 221.79 o -2 8 0 15.07 63.35 70.23 o -1 8 0 14737.51 13873.03 277.22 o 0 8 0 15533.62 14413.62 290.91 o 1 8 0 12686.22 12310.52 258.42 o 2 8 0 25690.33 25566.42 1036.02 o 3 8 0 2073.88 2231.15 195.24 o 4 8 0 1141.89 1417.57 143.56 o 5 8 0 302.25 375.09 79.22 o 6 8 0 1374.26 1402.94 105.59 o 7 8 0 189.20 352.34 78.98 o 8 8 0 8.58 129.27 91.70 o 9 8 0 305.23 187.95 113.87 o -5 9 0 115.80 247.45 114.45 o -4 9 0 680.72 394.22 106.17 o -3 9 0 308.51 134.17 90.77 o -2 9 0 1018.33 1398.27 143.04 o -1 9 0 12871.34 12760.04 407.41 o 0 9 0 13.25 122.98 159.25 o 1 9 0 16150.23 16630.42 337.37 o 2 9 0 1535.61 1385.95 64.72 o 3 9 0 1993.61 2097.97 145.14 o 4 9 0 2196.92 1984.94 82.49 o 5 9 0 553.41 505.49 83.01 o 6 9 0 722.29 771.65 87.62 o 7 9 0 1304.37 1089.57 103.25 o 8 9 0 96.16 102.67 86.80 o 9 9 0 1266.79 1261.30 152.02 o -5 10 0 246.45 312.79 113.29 o -4 10 0 691.46 838.61 148.87 o -3 10 0 291.21 650.66 132.54 o -2 10 0 4354.81 4367.26 218.99 o -1 10 0 47.37 -36.17 108.50 o 0 10 0 5161.88 4730.44 215.49 o 1 10 0 1977.04 2139.79 127.34 o 2 10 0 234.06 346.34 132.24 o 3 10 0 2436.20 2674.54 169.87 o 4 10 0 1076.80 1165.25 74.13 o 5 10 0 1848.69 1789.27 83.82 o 6 10 0 1.83 176.39 51.22 o 7 10 0 237.65 183.87 78.28 o 8 10 0 238.00 671.66 140.12 o -4 11 0 84.25 -103.72 114.10 o -3 11 0 1801.58 1611.19 178.39 o -2 11 0 817.67 636.43 127.87 o -1 11 0 3107.39 3032.92 202.19 o 0 11 0 5039.29 5110.20 234.04 o 1 11 0 38.93 146.87 54.28 o 2 11 0 5875.56 5528.56 550.85 o 3 11 0 1883.94 1896.96 148.81 o 4 11 0 1447.96 1380.91 106.52 o 5 11 0 24.47 124.39 55.74 o 6 11 0 43.51 -5.80 42.31 o 7 11 0 523.52 487.56 90.30 o 8 11 0 66.94 50.05 96.02 o -3 12 0 365.28 280.12 157.50 o -2 12 0 241.42 121.80 134.29 o -1 12 0 1960.98 2446.42 195.42 o 0 12 0 852.75 1051.53 157.04 o 1 12 0 2521.07 3011.45 186.44 o 2 12 0 3008.68 2993.04 355.84 o 3 12 0 540.08 517.78 66.46 o 4 12 0 1066.20 1162.41 138.54 o 5 12 0 27.57 92.38 132.24 o 6 12 0 37.94 52.15 54.15 o 7 12 0 9.78 3.03 66.03 o -2 13 0 767.25 741.66 168.59 o -1 13 0 586.07 806.88 177.80 o 0 13 0 880.47 971.27 196.24 o 1 13 0 1796.95 2221.95 185.62 o 2 13 0 3.05 112.35 94.62 o 3 13 0 1023.35 831.73 72.93 o 4 13 0 207.70 -58.19 58.19 o 5 13 0 14.84 -66.77 80.15 o 6 13 0 213.52 40.44 61.06 o 0 14 0 1489.30 2228.25 205.69 o 1 14 0 160.41 20.18 99.52 o 2 14 0 532.34 589.76 117.37 o 3 14 0 472.20 428.06 121.69 o 4 14 0 13.22 -100.63 100.63 o 5 14 0 139.42 -51.77 104.83 o -5 -14 1 352.91 528.09 136.97 o -4 -14 1 655.67 514.92 80.31 o -3 -14 1 72.07 -70.82 102.79 o -2 -14 1 184.67 210.94 101.62 o -1 -14 1 3.50 -95.20 95.20 o 0 -14 1 58.58 -71.87 133.12 o -6 -13 1 583.71 617.87 98.06 o -5 -13 1 718.79 529.49 106.23 o -4 -13 1 61.80 -15.19 60.47 o -3 -13 1 687.81 711.46 77.86 o -2 -13 1 0.74 131.02 108.74 o -1 -13 1 45.36 8.05 99.05 o 0 -13 1 20.28 162.75 161.47 o 1 -13 1 246.88 579.38 145.02 o 2 -13 1 254.13 520.46 162.05 o -7 -12 1 83.31 3.38 78.17 o -6 -12 1 4199.79 4628.73 144.32 o -5 -12 1 162.69 88.06 61.19 o -4 -12 1 3188.35 3172.85 120.51 o -3 -12 1 466.68 544.74 69.89 o -2 -12 1 9.67 135.34 54.29 o -1 -12 1 38.07 217.12 118.19 o 0 -12 1 71.14 145.02 110.95 o 1 -12 1 390.11 885.86 157.04 o 2 -12 1 330.69 402.27 162.40 o 3 -12 1 169.20 378.59 168.70 o -8 -11 1 3.70 195.42 104.42 o -7 -11 1 2332.61 2471.97 162.29 o -6 -11 1 1530.73 1687.62 104.65 o -5 -11 1 1147.13 1200.92 154.00 o -4 -11 1 834.53 898.60 72.93 o -3 -11 1 616.46 502.19 59.22 o -2 -11 1 693.14 682.54 162.52 o -1 -11 1 199.48 362.50 95.03 o 0 -11 1 6.98 487.21 130.79 o 1 -11 1 838.71 612.28 145.84 o 2 -11 1 16.36 206.97 117.95 o 3 -11 1 1729.92 1698.11 215.72 o 4 -11 1 182.71 -109.90 115.27 o -8 -10 1 2303.26 2608.01 170.10 o -7 -10 1 2211.24 1959.10 143.62 o -6 -10 1 2497.06 2412.43 91.52 o -5 -10 1 2220.76 2207.78 91.90 o -4 -10 1 465.09 390.34 67.84 o -3 -10 1 535.49 692.26 66.55 o -2 -10 1 1414.10 1476.36 116.55 o -1 -10 1 243.45 367.52 57.06 o 0 -10 1 197.43 584.13 97.18 o 1 -10 1 40.79 264.72 137.79 o 2 -10 1 1912.05 1980.45 156.80 o 3 -10 1 227.31 352.81 114.45 o 4 -10 1 382.72 448.94 119.70 o 5 -10 1 1075.19 786.11 130.32 o -9 -9 1 287.14 558.01 105.59 o -8 -9 1 2895.65 3142.82 178.97 o -7 -9 1 10.40 -58.33 58.33 o -6 -9 1 3564.97 3737.48 179.90 o -5 -9 1 4781.55 5396.43 148.46 o -4 -9 1 2874.03 2811.73 113.99 o -3 -9 1 10987.28 10910.18 233.17 o -2 -9 1 722.81 556.58 54.21 o -1 -9 1 220.02 864.79 468.19 o 0 -9 1 1523.29 1244.50 64.23 o 1 -9 1 3090.35 2905.63 183.75 o 2 -9 1 2027.27 2171.44 156.80 o 3 -9 1 94.44 559.54 113.64 o 4 -9 1 1506.07 1196.20 127.64 o 5 -9 1 818.38 702.46 132.19 o -9 -8 1 2300.65 2080.62 298.32 o -8 -8 1 111.96 142.92 79.22 o -7 -8 1 1117.43 1147.67 105.47 o -6 -8 1 3430.36 4249.89 183.40 o -5 -8 1 56.67 93.46 32.80 o -4 -8 1 10774.01 12274.35 254.56 o -3 -8 1 815.33 805.66 72.39 o -2 -8 1 466.69 736.67 167.48 o -1 -8 1 53.54 455.89 231.76 o 0 -8 1 1286.22 1061.72 51.29 o 1 -8 1 130.43 176.89 128.74 o 2 -8 1 1084.78 927.87 104.07 o 3 -8 1 1059.44 1029.13 97.42 o 4 -8 1 5099.83 4333.31 189.94 o 5 -8 1 250.52 213.39 99.05 o 6 -8 1 3743.14 3637.26 212.22 o -9 -7 1 1607.55 1346.47 146.42 o -8 -7 1 566.61 734.43 116.32 o -7 -7 1 9913.69 9636.71 307.54 o -6 -7 1 18.61 -40.95 40.95 o -5 -7 1 19640.21 20161.62 558.03 o -4 -7 1 44.19 129.73 115.27 o -3 -7 1 7188.38 7539.52 164.53 o -2 -7 1 10.07 370.21 216.30 o -1 -7 1 2575.80 2354.24 94.73 o 0 -7 1 1644.70 1425.07 55.34 o 1 -7 1 179.74 251.80 82.13 o 2 -7 1 1162.31 1155.33 56.64 o 3 -7 1 9651.64 8666.96 277.67 o 4 -7 1 31.20 24.03 72.80 o 5 -7 1 3640.78 3489.09 177.92 o 6 -7 1 1000.88 888.78 128.34 o 7 -7 1 145.51 186.20 111.77 o -9 -6 1 166.12 230.65 87.97 o -8 -6 1 3953.73 3953.19 598.86 o -7 -6 1 4400.75 4525.34 182.24 o -6 -6 1 6197.96 7157.27 241.39 o -5 -6 1 8444.84 8139.97 256.67 o -4 -6 1 111.60 160.65 47.41 o -3 -6 1 8911.79 9615.85 196.12 o -2 -6 1 5989.80 5796.73 306.26 o -1 -6 1 499.95 486.26 36.19 o 0 -6 1 1355.93 1529.03 233.34 o 1 -6 1 4542.04 4015.82 137.55 o 2 -6 1 37369.13 35214.95 643.49 o 3 -6 1 3017.54 2501.84 117.95 o 4 -6 1 9802.45 8567.67 268.69 o 5 -6 1 2659.46 2851.26 145.02 o 6 -6 1 112.82 90.88 86.80 o 7 -6 1 2451.60 2496.71 178.74 o -9 -5 1 4731.18 4094.13 181.54 o -8 -5 1 2497.36 2061.88 131.14 o -7 -5 1 3649.98 3487.46 151.67 o -6 -5 1 2299.45 2443.04 114.34 o -5 -5 1 697.95 723.28 40.33 o -4 -5 1 654.09 782.77 34.96 o -3 -5 1 21449.08 21840.65 327.87 o -2 -5 1 24.87 42.68 40.37 o -1 -5 1 23.31 494.10 94.79 o 0 -5 1 932.08 1072.59 104.42 o 1 -5 1 6191.04 6206.47 130.96 o 2 -5 1 1402.93 1393.89 43.32 o 3 -5 1 840.85 556.32 73.79 o 4 -5 1 7499.61 7308.70 232.17 o 5 -5 1 1572.61 1474.81 104.19 o 6 -5 1 4922.03 4543.19 188.77 o 7 -5 1 4139.79 4058.90 189.82 o 8 -5 1 805.91 1052.12 145.84 o -9 -4 1 4773.54 4013.28 179.09 o -8 -4 1 3.26 -57.52 57.52 o -7 -4 1 8759.70 7946.69 555.46 o -6 -4 1 5417.21 5650.61 189.82 o -5 -4 1 10248.59 11348.00 327.84 o -4 -4 1 31239.78 31740.74 830.10 o -3 -4 1 8188.54 7662.19 205.36 o -2 -4 1 14242.49 15339.14 306.51 o -1 -4 1 7356.45 8355.26 233.16 o 0 -4 1 27955.81 24203.51 1341.69 o 1 -4 1 5551.62 5353.39 110.38 o 2 -4 1 4201.40 4144.18 88.81 o 3 -4 1 4396.57 3772.61 116.38 o 4 -4 1 3900.96 3949.96 93.25 o 5 -4 1 5812.27 6276.19 208.60 o 6 -4 1 5390.43 5941.81 212.10 o 7 -4 1 13.24 69.88 74.67 o 8 -4 1 1090.10 1268.19 137.20 o -9 -3 1 7.73 204.52 75.02 o -8 -3 1 628.41 570.28 94.50 o -7 -3 1 6919.95 5874.96 199.74 o -6 -3 1 453.58 569.93 68.95 o -5 -3 1 44061.23 42412.42 1098.67 o -4 -3 1 5839.86 6210.27 190.40 o -3 -3 1 13881.79 16131.65 432.14 o -2 -3 1 382.85 361.28 30.42 o -1 -3 1 5162.90 5065.83 174.77 o 0 -3 1 989.48 1376.76 41.14 o 1 -3 1 5259.71 4766.94 95.04 o 2 -3 1 3818.83 4086.92 85.13 o 3 -3 1 44641.58 48278.42 869.05 o 4 -3 1 1857.39 2743.27 254.34 o 5 -3 1 24859.39 29767.48 727.55 o 6 -3 1 106.72 47.13 57.17 o 7 -3 1 2899.72 3027.67 151.90 o 8 -3 1 1085.38 1281.14 124.95 o -9 -2 1 885.73 821.81 94.38 o -8 -2 1 6971.82 6736.13 466.21 o -7 -2 1 13.45 3.38 49.35 o -6 -2 1 16828.27 18115.36 497.94 o -5 -2 1 682.60 621.49 57.75 o -4 -2 1 4310.14 4864.15 152.72 o -3 -2 1 2523.63 2370.82 84.58 o -2 -2 1 20060.13 22913.83 591.63 o -1 -2 1 350.25 639.24 22.00 o 0 -2 1 10859.87 11390.10 453.26 o 1 -2 1 11835.65 13386.73 244.40 o 2 -2 1 7387.91 7971.90 289.98 o 3 -2 1 85.45 229.09 23.83 o 4 -2 1 11595.39 13502.42 257.67 o 5 -2 1 4750.73 5545.55 411.61 o 6 -2 1 1210.26 1279.50 92.63 o 7 -2 1 8090.96 8178.70 266.47 o 8 -2 1 548.55 609.59 97.77 o 9 -2 1 2164.46 2367.79 162.05 o -9 -1 1 3636.79 3315.25 159.49 o -8 -1 1 3404.14 3682.29 158.79 o -7 -1 1 7724.46 7650.56 274.58 o -6 -1 1 13027.27 12848.48 360.97 o -5 -1 1 4618.89 5743.01 182.35 o -4 -1 1 17964.44 23147.05 606.68 o -3 -1 1 8192.16 8677.23 236.72 o -2 -1 1 6146.66 7477.76 202.65 o -1 -1 1 308.06 346.86 18.78 o 0 -1 1 4641.56 3717.88 333.56 o 1 -1 1 112997.34 100443.78 1781.02 o 2 -1 1 924.71 1422.97 115.33 o 3 -1 1 34738.89 38478.00 1896.68 o 4 -1 1 3753.41 3534.33 83.36 o 5 -1 1 515.05 520.18 38.68 o 6 -1 1 8946.78 10378.91 682.80 o 7 -1 1 2931.06 2817.55 134.75 o 8 -1 1 1890.16 2125.12 137.09 o 9 -1 1 759.87 820.06 108.04 o -9 0 1 888.60 766.28 98.70 o -8 0 1 2640.52 3094.63 147.47 o -7 0 1 4362.60 5061.55 184.69 o -6 0 1 3977.48 4215.22 175.41 o -5 0 1 2231.25 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