# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 287.20 _exptl_crystal_F_000 634.00 _reflns_d_resolution_high 0.7701 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.1599 _cell_length_b 7.4292 _cell_length_c 10.6443 _cell_angle_alpha 95.161 _cell_angle_beta 104.858 _cell_angle_gamma 110.081 _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 0 896.66 771.59 24.57 o 3 0 0 5407.40 6427.96 201.69 o 4 0 0 186.53 351.25 32.03 o 5 0 0 51402.22 50556.02 1023.98 o 6 0 0 3364.51 3249.66 168.59 o 7 0 0 17287.30 17903.21 611.54 o 8 0 0 70.61 81.04 37.43 o -8 1 0 7159.70 7292.85 298.18 o -7 1 0 8823.50 9158.43 372.04 o -6 1 0 7046.63 7692.64 279.39 o -5 1 0 3899.22 4269.98 161.95 o -4 1 0 882.47 1407.66 71.98 o -3 1 0 11615.60 11971.90 219.52 o -2 1 0 7797.65 8571.46 275.74 o 1 1 0 1140.92 722.77 28.78 o 2 1 0 2254.11 1884.42 62.02 o 3 1 0 89.65 241.08 37.63 o 4 1 0 5620.04 4994.45 172.31 o 5 1 0 5195.59 4484.90 317.94 o 6 1 0 1092.90 1051.94 99.12 o 7 1 0 97.72 278.74 238.50 o -8 2 0 75.63 48.80 34.20 o -7 2 0 821.63 853.65 90.36 o -6 2 0 25975.55 27956.84 533.03 o -5 2 0 4587.59 5441.60 178.07 o -4 2 0 56253.10 67291.45 971.81 o -3 2 0 5957.26 5823.55 128.96 o -2 2 0 9762.28 12577.63 377.00 o 0 2 0 2873.39 3146.50 99.84 o 2 2 0 13518.86 11557.32 240.32 o 3 2 0 4421.53 4327.12 192.00 o 4 2 0 1856.31 1698.96 132.24 o 5 2 0 71.55 106.19 36.33 o 6 2 0 14299.89 13839.73 663.94 o 7 2 0 1586.74 1503.54 138.59 o -8 3 0 6926.06 6931.30 475.05 o -7 3 0 3440.94 3458.54 133.04 o -6 3 0 29483.96 33187.32 759.19 o -5 3 0 2.33 21.20 40.72 o -4 3 0 13372.75 15410.91 265.75 o -3 3 0 239.85 421.22 30.04 o -2 3 0 5448.14 5337.86 114.30 o -1 3 0 25940.92 23710.92 1301.73 o 0 3 0 215.41 236.02 35.63 o 1 3 0 18463.64 17675.52 388.67 o 2 3 0 6761.83 5688.49 221.82 o 3 3 0 105.06 83.58 38.04 o 4 3 0 196.29 174.23 41.84 o 5 3 0 48.15 93.39 51.83 o 6 3 0 1952.37 1858.89 148.47 o -8 4 0 721.12 670.84 150.52 o -7 4 0 1724.84 1702.83 211.76 o -6 4 0 1498.32 1460.17 91.19 o -5 4 0 13132.36 14120.52 292.48 o -4 4 0 1667.51 1687.47 59.78 o -3 4 0 8707.04 9138.40 152.45 o -2 4 0 1986.19 1638.27 67.25 o -1 4 0 3523.31 2863.62 99.17 o 0 4 0 14136.89 14514.36 368.84 o 1 4 0 383.10 369.65 59.40 o 2 4 0 12229.40 12064.25 412.06 o 3 4 0 23.23 8.74 22.28 o 4 4 0 614.20 547.10 91.81 o 5 4 0 3429.29 3182.62 237.20 o 6 4 0 1439.24 1435.72 174.78 o -8 5 0 1139.40 1098.34 113.27 o -7 5 0 1247.26 1205.17 177.25 o -6 5 0 926.66 990.28 144.50 o -5 5 0 21547.96 23958.06 869.83 o -4 5 0 1752.31 1700.51 190.13 o -3 5 0 1608.36 1822.38 23.16 o -2 5 0 6174.78 5123.81 220.54 o -1 5 0 1583.87 1314.69 77.91 o 0 5 0 2437.10 2405.27 211.41 o 1 5 0 6552.45 7227.83 312.61 o 2 5 0 174.11 187.26 55.55 o 3 5 0 12639.06 13968.09 502.57 o 4 5 0 3246.95 3442.25 313.72 o 5 5 0 1149.01 1016.05 152.48 o -8 6 0 7.47 11.80 27.91 o -7 6 0 32.56 77.38 71.63 o -6 6 0 3429.25 3626.25 281.79 o -5 6 0 5964.45 6166.93 336.58 o -4 6 0 23554.36 24304.83 869.46 o -3 6 0 2094.60 2167.19 221.51 o -2 6 0 5028.46 4672.57 487.83 o -1 6 0 5122.81 5478.94 189.21 o 0 6 0 3128.15 3406.48 220.03 o 1 6 0 25913.56 31602.53 754.11 o 2 6 0 1535.07 1821.33 192.12 o 3 6 0 13782.14 16678.94 1052.87 o 4 6 0 1108.74 984.70 159.85 o -8 7 0 790.35 839.57 167.69 o -7 7 0 2698.97 2785.18 274.35 o -6 7 0 459.63 482.47 112.27 o -5 7 0 3512.01 3462.00 293.77 o -4 7 0 1365.92 1489.24 170.52 o -3 7 0 2301.99 2339.08 205.94 o -2 7 0 2859.40 2723.37 219.83 o -1 7 0 235.34 253.34 73.30 o 0 7 0 7755.37 8525.51 455.37 o 1 7 0 627.17 765.10 120.13 o 2 7 0 42.26 84.21 50.73 o 3 7 0 1251.03 1402.59 193.38 o -7 8 0 163.59 84.72 70.88 o -6 8 0 1311.32 1236.05 178.67 o -5 8 0 10972.52 10712.45 746.70 o -4 8 0 126.47 150.19 65.06 o -3 8 0 32638.54 33734.56 1425.78 o -2 8 0 30.25 52.64 61.27 o -1 8 0 9794.10 9482.63 660.54 o 0 8 0 4045.85 3632.95 338.91 o -6 9 0 4555.69 4274.05 346.73 o -5 9 0 8050.40 7937.05 461.23 o -4 9 0 4051.00 3787.17 310.37 o -3 9 0 5295.38 5300.02 357.56 o -2 9 0 197.47 115.40 59.74 o -1 9 0 1508.73 1400.69 180.66 o 1 -9 1 256.18 269.19 81.14 o 2 -9 1 1668.23 1625.93 193.46 o 3 -9 1 1196.89 1214.65 171.56 o 4 -9 1 150.96 174.46 72.43 o 5 -9 1 1088.21 1086.17 173.96 o 6 -9 1 3992.99 3627.73 316.58 o 0 -8 1 2020.45 1998.12 202.02 o 1 -8 1 9346.08 9266.32 640.05 o 2 -8 1 576.22 484.99 100.07 o 3 -8 1 1129.55 1054.58 150.01 o 4 -8 1 607.70 499.67 105.06 o 5 -8 1 5129.90 5163.36 433.15 o 6 -8 1 9490.39 9885.05 497.76 o 7 -8 1 1901.45 1721.99 222.33 o -3 -7 1 1644.08 2208.77 239.15 o -1 -7 1 7.75 27.67 31.02 o 0 -7 1 308.98 308.18 49.82 o 1 -7 1 3162.41 3253.11 235.29 o 3 -7 1 3.34 30.24 60.78 o 4 -7 1 11743.67 12242.41 484.12 o 5 -7 1 655.66 694.96 120.81 o 6 -7 1 13.72 40.36 32.22 o 7 -7 1 5996.50 5911.18 395.34 o 8 -7 1 436.73 355.65 77.38 o -4 -6 1 4943.90 5920.14 372.65 o -3 -6 1 9779.48 11804.17 784.88 o -2 -6 1 3072.93 3514.79 274.73 o -1 -6 1 97.85 96.87 58.65 o 0 -6 1 14842.91 17172.09 608.22 o 1 -6 1 9020.30 8979.81 236.35 o 2 -6 1 39335.54 40465.97 1009.39 o 3 -6 1 5373.88 5768.43 301.03 o 4 -6 1 6645.15 7353.42 385.04 o 5 -6 1 9651.90 10745.73 449.83 o 6 -6 1 2887.53 3126.97 282.64 o 7 -6 1 24015.07 26074.47 1586.38 o 8 -6 1 2520.56 2230.74 169.10 o -5 -5 1 1263.38 1309.62 167.26 o -4 -5 1 710.66 735.22 119.01 o -3 -5 1 563.64 608.89 101.22 o -2 -5 1 1131.73 1190.35 126.30 o -1 -5 1 12380.74 13671.70 445.70 o 0 -5 1 60.15 108.54 32.83 o 1 -5 1 3645.85 3752.52 160.70 o 2 -5 1 113.84 77.42 8.68 o 3 -5 1 6289.55 6317.84 282.92 o 4 -5 1 13441.62 14651.26 514.72 o 5 -5 1 1868.95 2040.95 185.48 o 6 -5 1 7411.90 7707.81 397.81 o 7 -5 1 20.23 56.55 35.23 o 8 -5 1 2735.78 2640.06 174.03 o -6 -4 1 1608.19 1164.31 122.44 o -5 -4 1 591.01 583.56 80.76 o -4 -4 1 24052.32 24279.91 633.58 o -3 -4 1 953.47 831.17 101.04 o -2 -4 1 46627.35 49580.36 1117.45 o -1 -4 1 412.38 595.36 68.35 o 0 -4 1 1854.82 2353.38 113.40 o 2 -4 1 3935.26 4068.02 186.76 o 4 -4 1 219.52 177.69 21.85 o 5 -4 1 9935.32 11248.12 255.67 o 6 -4 1 7060.60 7497.38 248.98 o 7 -4 1 27.17 18.50 15.93 o 8 -4 1 25443.94 25003.04 867.40 o -7 -3 1 107.84 111.26 49.57 o -6 -3 1 1962.47 1647.44 138.15 o -5 -3 1 14959.17 13597.15 369.80 o -4 -3 1 10880.57 9545.59 342.78 o -3 -3 1 8453.79 8182.43 313.28 o -2 -3 1 272.14 256.14 47.26 o -1 -3 1 175.50 83.75 24.34 o 1 -3 1 11309.30 10888.85 188.02 o 2 -3 1 13661.63 15900.65 378.65 o 3 -3 1 12729.86 13474.59 198.88 o 4 -3 1 1123.95 867.41 55.20 o 5 -3 1 2636.57 2566.64 160.43 o 6 -3 1 1002.30 977.89 64.65 o 7 -3 1 719.36 653.88 59.57 o 8 -3 1 4514.48 4391.91 419.18 o -7 -2 1 569.21 558.12 84.15 o -6 -2 1 7533.13 7092.11 480.21 o -5 -2 1 48.27 67.46 30.85 o -4 -2 1 681.47 819.42 85.13 o -2 -2 1 1532.72 1378.05 78.09 o 0 -2 1 1410.81 907.33 49.87 o 1 -2 1 1310.47 2277.45 91.49 o 2 -2 1 11206.90 11494.66 153.79 o 3 -2 1 2730.51 3514.62 277.99 o 4 -2 1 32403.62 35224.52 1022.36 o 5 -2 1 2277.81 2061.33 112.60 o 6 -2 1 105.32 148.90 28.09 o 7 -2 1 1597.80 1752.53 137.31 o 8 -2 1 953.37 1054.21 114.08 o -8 -1 1 12351.51 12407.64 1153.69 o -7 -1 1 2006.61 1565.77 130.40 o -6 -1 1 12.19 50.48 50.90 o -5 -1 1 10217.98 11067.94 469.74 o -4 -1 1 6109.33 5671.37 184.11 o -3 -1 1 54018.07 45073.18 765.97 o -2 -1 1 1142.63 946.49 55.37 o 0 -1 1 10.31 59.20 6.38 o 1 -1 1 2140.28 1665.16 108.09 o 2 -1 1 27238.20 31442.55 396.17 o 3 -1 1 5977.59 6351.54 334.78 o 4 -1 1 7594.91 7640.21 284.40 o 5 -1 1 13686.03 14132.85 268.01 o 6 -1 1 208.81 175.62 31.52 o 7 -1 1 17.52 25.16 23.11 o 8 -1 1 2378.61 2296.11 174.35 o -8 0 1 433.78 447.07 78.93 o -7 0 1 4774.55 4912.08 254.10 o -6 0 1 3972.95 3993.88 198.95 o -5 0 1 50.02 84.91 18.98 o -4 0 1 85.04 149.35 18.20 o -3 0 1 12744.84 13459.12 412.77 o -2 0 1 30449.71 31369.77 585.45 o -1 0 1 66.10 167.27 13.41 o 1 0 1 995.15 1481.31 47.08 o 2 0 1 12547.53 10638.07 156.38 o 3 0 1 36153.45 34879.18 974.66 o 4 0 1 9793.96 9992.78 192.40 o 5 0 1 7603.61 7455.07 186.10 o 6 0 1 845.75 878.05 92.33 o 7 0 1 1786.03 1814.30 143.13 o 8 0 1 5877.89 5996.45 290.84 o -8 1 1 514.20 511.82 81.84 o -7 1 1 16586.09 17066.35 869.49 o -6 1 1 1933.66 1743.12 114.91 o -5 1 1 231.83 199.51 26.67 o -4 1 1 1702.47 2201.66 168.04 o -3 1 1 8137.03 9041.78 202.58 o -2 1 1 22418.90 24512.17 468.04 o -1 1 1 17967.79 15466.24 271.65 o 0 1 1 24.87 51.10 14.80 o 1 1 1 3803.74 3400.29 79.52 o 2 1 1 3418.45 2678.31 86.93 o 3 1 1 5042.01 4188.63 103.56 o 4 1 1 11658.04 10991.15 218.40 o 5 1 1 133.62 163.25 41.70 o 6 1 1 12349.62 12298.17 456.63 o 7 1 1 1470.43 1658.25 142.78 o -9 2 1 3191.49 3253.93 210.29 o -8 2 1 2495.77 2539.36 169.01 o -7 2 1 6399.88 7011.14 250.79 o -6 2 1 11769.58 12637.98 371.11 o -5 2 1 4941.65 6285.51 235.98 o -4 2 1 1673.02 1607.42 84.23 o -3 2 1 18932.75 23039.62 314.63 o -1 2 1 69527.13 41270.23 701.69 o 0 2 1 18810.41 19486.25 375.60 o 1 2 1 8338.33 8684.48 239.58 o 2 2 1 20454.90 20755.63 363.23 o 3 2 1 11927.60 10390.36 263.76 o 4 2 1 46633.09 43534.80 1754.93 o 5 2 1 3771.07 3412.02 175.91 o 6 2 1 13937.13 13288.69 624.01 o 7 2 1 3122.03 2705.85 190.69 o -9 3 1 6749.74 6366.01 467.84 o -8 3 1 6776.89 7275.44 686.06 o -7 3 1 2446.63 2564.88 249.88 o -6 3 1 246.38 241.31 44.23 o -5 3 1 223.95 159.39 34.35 o -4 3 1 20657.94 23118.55 873.50 o -3 3 1 7259.94 7691.01 169.11 o -2 3 1 4412.26 3756.92 96.04 o -1 3 1 7866.73 6780.76 203.93 o 0 3 1 840.11 522.62 62.40 o 1 3 1 17459.12 17320.88 414.14 o 2 3 1 82.65 74.17 31.21 o 3 3 1 12408.64 11606.71 321.29 o 4 3 1 455.86 484.34 65.58 o 5 3 1 173.27 179.53 48.85 o 6 3 1 1421.47 1198.76 122.15 o -9 4 1 370.89 259.15 108.32 o -8 4 1 3441.46 3384.74 361.55 o -7 4 1 19540.76 21013.64 741.67 o -6 4 1 5265.59 5475.33 220.47 o -5 4 1 34070.17 39069.09 637.81 o -4 4 1 839.40 1199.71 57.70 o -3 4 1 1169.92 1574.23 79.37 o -2 4 1 38380.45 35801.04 1423.82 o -1 4 1 1627.51 1429.77 82.15 o 1 4 1 20.39 47.49 29.65 o 2 4 1 8505.54 8765.17 350.20 o 3 4 1 7740.11 7548.11 368.78 o 4 4 1 202.85 228.97 64.36 o 5 4 1 20087.43 19448.54 1179.11 o -9 5 1 5114.52 4479.01 400.25 o -8 5 1 17298.94 18047.64 1196.74 o -7 5 1 13202.59 13748.44 740.04 o -6 5 1 8625.77 9035.97 428.26 o -5 5 1 372.90 413.21 90.32 o -4 5 1 6991.88 8182.47 177.28 o -3 5 1 20811.00 20237.95 426.19 o -2 5 1 23328.13 18590.11 469.63 o -1 5 1 12996.14 13235.81 294.91 o 0 5 1 2704.12 2822.06 248.60 o 1 5 1 451.77 571.49 87.83 o 2 5 1 2813.21 2974.98 217.17 o 3 5 1 5238.47 5615.61 368.21 o 4 5 1 1303.74 1302.96 162.98 o 5 5 1 4116.41 4288.34 315.85 o -8 6 1 384.55 377.75 112.95 o -7 6 1 18.10 52.70 52.52 o -6 6 1 14133.66 15261.71 594.62 o -5 6 1 2402.90 2422.35 214.39 o -4 6 1 14169.56 14376.62 599.47 o -3 6 1 4368.61 3953.51 259.30 o -2 6 1 557.20 404.04 64.46 o -1 6 1 7959.73 7851.29 268.52 o 0 6 1 52.81 206.28 59.00 o 1 6 1 12867.50 14988.00 514.37 o 2 6 1 1269.39 1529.45 187.42 o 3 6 1 11.18 63.00 54.80 o 4 6 1 1798.96 1972.93 224.79 o -8 7 1 8553.72 7845.85 498.70 o -7 7 1 4881.98 4909.30 442.04 o -6 7 1 20697.59 21267.80 1012.96 o -5 7 1 1842.39 1791.65 203.41 o -4 7 1 3360.66 3231.99 253.10 o -3 7 1 2114.96 1934.55 188.29 o -2 7 1 2058.23 2129.05 199.59 o -1 7 1 11081.48 10605.13 299.91 o 0 7 1 48.46 37.85 47.02 o 1 7 1 5795.36 6811.98 511.58 o 2 7 1 287.35 387.35 103.39 o -7 8 1 281.89 300.02 103.20 o -6 8 1 3736.99 3742.46 368.05 o -5 8 1 3142.73 3092.25 271.22 o -4 8 1 116.37 118.19 64.58 o -3 8 1 214.93 214.23 79.28 o -2 8 1 146.41 154.03 66.02 o -1 8 1 3044.83 2917.44 255.24 o 0 8 1 6798.38 6508.17 398.27 o -6 9 1 1218.43 1311.80 197.44 o -5 9 1 7638.17 8134.29 475.61 o -4 9 1 412.06 406.67 108.64 o -3 9 1 2.80 100.07 91.86 o -2 9 1 10.64 12.70 21.32 o -1 9 1 1286.06 1225.35 176.33 o 0 -9 2 334.73 237.90 80.56 o 1 -9 2 462.46 458.84 97.32 o 2 -9 2 6870.48 6989.67 382.28 o 3 -9 2 426.87 431.40 100.31 o 4 -9 2 1230.23 1071.28 166.41 o 5 -9 2 8.96 14.19 49.82 o -1 -8 2 19497.85 18322.49 601.99 o 0 -8 2 1670.11 1458.05 165.52 o 1 -8 2 20280.99 20075.59 1204.77 o 2 -8 2 1474.86 1242.65 166.24 o 3 -8 2 9.25 28.09 33.42 o 4 -8 2 18126.76 18662.76 1146.70 o 5 -8 2 1327.02 1285.53 170.57 o 6 -8 2 23001.27 23767.69 793.52 o 7 -8 2 5.36 12.94 51.50 o -3 -7 2 3239.08 3640.67 301.22 o -2 -7 2 11349.95 14618.87 934.51 o -1 -7 2 7250.02 8953.68 483.70 o 0 -7 2 1822.61 1650.49 161.96 o 1 -7 2 367.28 344.00 71.35 o 2 -7 2 661.63 621.08 95.20 o 3 -7 2 7948.98 8379.82 368.30 o 4 -7 2 7326.14 7835.07 375.05 o 5 -7 2 1044.39 1081.05 153.95 o 6 -7 2 3912.21 3934.47 362.23 o 7 -7 2 404.36 425.73 80.71 o -4 -6 2 336.75 413.18 99.27 o -3 -6 2 2545.84 3017.97 244.89 o -2 -6 2 270.51 272.30 69.77 o -1 -6 2 2203.25 2480.78 180.19 o 0 -6 2 15368.59 16811.80 427.46 o 1 -6 2 7.42 48.88 39.73 o 2 -6 2 7470.36 7722.21 327.97 o 3 -6 2 262.26 235.65 71.82 o 4 -6 2 2036.22 2185.35 183.51 o 5 -6 2 11426.55 12502.46 485.53 o 6 -6 2 1328.28 1344.39 176.16 o 7 -6 2 5763.39 5990.92 343.48 o 8 -6 2 124.35 131.97 49.17 o -5 -5 2 5617.59 5952.56 351.09 o -4 -5 2 1191.11 1151.24 148.59 o -3 -5 2 364.26 408.15 81.91 o -2 -5 2 8706.93 9869.37 427.53 o -1 -5 2 4900.98 5536.39 250.78 o 0 -5 2 24050.71 26343.23 1262.05 o 1 -5 2 401.10 518.36 39.94 o 2 -5 2 1359.13 1536.29 124.16 o 3 -5 2 159.58 211.48 65.08 o 4 -5 2 279.41 431.91 86.03 o 5 -5 2 8906.52 9373.68 452.60 o 6 -5 2 4824.15 4943.90 214.90 o 7 -5 2 3826.79 3563.12 231.28 o 8 -5 2 7925.12 7209.68 319.26 o -6 -4 2 168.65 164.26 50.39 o -5 -4 2 1359.28 1269.20 120.09 o -4 -4 2 4519.66 4272.58 252.33 o -3 -4 2 1345.64 1222.92 117.94 o -2 -4 2 7115.14 7180.48 279.37 o -1 -4 2 976.55 1075.04 85.34 o 0 -4 2 23896.40 25141.70 451.33 o 1 -4 2 25400.42 26240.19 1151.51 o 3 -4 2 520.36 599.60 79.14 o 4 -4 2 6820.42 7731.09 168.97 o 5 -4 2 24913.66 25998.19 482.24 o 6 -4 2 15290.67 15018.04 406.73 o 7 -4 2 4867.67 4393.13 284.51 o 8 -4 2 1864.82 1632.57 215.72 o -7 -3 2 3120.32 2887.56 228.03 o -6 -3 2 5720.26 5088.52 305.07 o -5 -3 2 1985.25 1697.19 217.24 o -4 -3 2 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