# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' P1bar in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 279.43 _exptl_crystal_F_000 628.00 _reflns_d_resolution_high 0.7699 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.6965 _cell_length_b 10.3962 _cell_length_c 12.0620 _cell_angle_alpha 98.511 _cell_angle_beta 96.055 _cell_angle_gamma 107.273 _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 1763.37 1869.89 24.32 o 2 0 0 7516.31 7591.04 65.69 o 3 0 0 4220.29 4218.53 49.53 o 4 0 0 2516.98 2563.10 34.09 o 5 0 0 7380.29 6926.51 72.32 o 6 0 0 712.48 693.88 19.06 o 7 0 0 3338.24 3274.30 43.19 o 8 0 0 1840.20 1806.28 33.28 o 9 0 0 1809.62 1792.03 37.72 o 10 0 0 243.69 289.59 28.53 o 11 0 0 753.34 767.94 77.34 o -12 1 0 37.91 19.91 31.91 o -11 1 0 4.03 29.99 28.86 o -10 1 0 2346.75 2320.73 47.20 o -9 1 0 592.87 600.42 24.85 o -8 1 0 548.83 544.90 19.45 o -7 1 0 11124.02 10903.93 109.66 o -6 1 0 5914.44 5546.20 63.71 o -5 1 0 4823.93 4709.23 53.24 o -4 1 0 1923.85 1876.08 30.69 o -3 1 0 59.76 63.87 7.50 o -2 1 0 12473.08 13398.60 122.92 o -1 1 0 6100.46 6345.32 68.66 o 0 1 0 31308.97 26355.36 463.95 o 1 1 0 7297.65 7346.95 79.78 o 2 1 0 5682.68 5612.24 58.32 o 3 1 0 500.01 517.77 13.00 o 4 1 0 25887.50 26531.22 194.04 o 5 1 0 26.73 30.82 7.95 o 6 1 0 24.47 35.72 9.24 o 7 1 0 743.05 676.78 25.43 o 8 1 0 0.86 8.51 10.65 o 9 1 0 4937.14 5176.61 64.34 o 10 1 0 757.96 822.08 32.17 o 11 1 0 187.98 146.78 31.06 o -12 2 0 32.57 31.48 30.77 o -11 2 0 791.85 815.91 53.71 o -10 2 0 679.14 627.50 29.20 o -9 2 0 1488.93 1505.10 33.39 o -8 2 0 255.95 295.41 31.75 o -7 2 0 1030.84 1024.29 26.38 o -6 2 0 21715.14 21345.32 181.78 o -5 2 0 2178.73 2151.67 31.07 o -4 2 0 222.10 206.64 11.86 o -3 2 0 5077.95 5400.44 59.12 o -2 2 0 661.08 642.56 20.16 o -1 2 0 2626.13 2623.39 26.78 o 0 2 0 11370.92 11585.05 193.87 o 1 2 0 1486.79 1291.96 18.40 o 2 2 0 28881.46 28833.81 221.49 o 3 2 0 22054.68 22063.02 176.40 o 4 2 0 4178.99 4222.11 48.42 o 5 2 0 3217.71 3287.44 40.94 o 6 2 0 5204.13 4939.73 56.06 o 7 2 0 298.57 330.64 17.15 o 8 2 0 2302.39 2214.47 61.93 o 9 2 0 1008.11 1013.13 41.52 o 10 2 0 426.75 457.65 30.45 o 11 2 0 235.81 305.30 46.04 o -12 3 0 434.73 421.85 56.22 o -11 3 0 397.39 448.59 42.12 o -10 3 0 14.56 19.44 19.68 o -9 3 0 61.01 59.61 18.51 o -8 3 0 395.38 435.20 23.45 o -7 3 0 5155.41 5056.44 70.96 o -6 3 0 3915.78 3533.15 47.67 o -5 3 0 8542.13 8001.31 87.06 o -4 3 0 13922.24 13968.51 191.40 o -3 3 0 664.76 628.38 14.10 o -2 3 0 23476.26 23213.82 144.05 o -1 3 0 3695.28 3359.13 29.17 o 0 3 0 879.36 1051.03 16.98 o 1 3 0 4386.90 4229.86 39.08 o 2 3 0 4125.60 4401.60 45.51 o 3 3 0 26630.52 25651.82 186.90 o 4 3 0 4295.71 4386.97 52.61 o 5 3 0 159.32 207.53 13.15 o 6 3 0 4568.00 4682.60 55.88 o 7 3 0 1815.46 1858.29 35.28 o 8 3 0 198.62 210.41 24.50 o 9 3 0 19.48 10.86 15.43 o 10 3 0 97.41 118.02 29.71 o -12 4 0 1084.00 1142.14 64.41 o -11 4 0 352.61 329.53 55.54 o -10 4 0 129.58 143.92 29.83 o -9 4 0 2190.75 2082.76 57.38 o -8 4 0 339.47 357.58 44.02 o -7 4 0 7842.28 7474.17 109.55 o -6 4 0 966.21 862.12 24.23 o -5 4 0 326.89 342.77 14.18 o -4 4 0 24591.99 25134.85 225.70 o -3 4 0 23106.42 22580.02 163.13 o -2 4 0 11198.76 12057.28 84.80 o -1 4 0 1178.09 1144.27 17.70 o 0 4 0 4719.13 5168.07 47.17 o 1 4 0 56.02 67.36 7.81 o 2 4 0 5317.76 5626.96 53.23 o 3 4 0 888.86 837.42 19.39 o 4 4 0 3856.17 3807.11 48.51 o 5 4 0 3857.41 4009.88 45.69 o 6 4 0 310.38 294.03 28.79 o 7 4 0 3733.44 3734.63 57.22 o 8 4 0 1608.87 1495.66 42.52 o 9 4 0 7.93 35.15 23.41 o 10 4 0 310.69 341.50 38.52 o -12 5 0 152.68 132.38 36.66 o -11 5 0 973.13 986.77 56.79 o -10 5 0 2491.70 2436.34 77.32 o -9 5 0 289.32 288.92 26.77 o -8 5 0 1554.41 1446.82 45.89 o -7 5 0 63.87 66.67 19.32 o -6 5 0 90.64 48.44 13.30 o -5 5 0 3119.16 3138.34 43.46 o -4 5 0 35.83 52.10 8.45 o -3 5 0 21227.63 21256.02 134.34 o -2 5 0 2362.52 2510.31 29.44 o -1 5 0 2458.16 2451.05 36.47 o 0 5 0 12090.02 12674.45 124.46 o 1 5 0 10499.28 10506.87 96.20 o 2 5 0 3497.87 3663.92 46.86 o 3 5 0 544.05 494.30 16.65 o 4 5 0 231.25 227.50 14.08 o 5 5 0 3507.94 3271.80 56.82 o 6 5 0 5039.41 5105.98 61.99 o 7 5 0 290.06 331.47 34.71 o 8 5 0 1212.16 1197.91 52.96 o 9 5 0 506.96 586.58 51.68 o -12 6 0 76.73 106.44 35.62 o -11 6 0 3.00 28.23 26.70 o -10 6 0 1781.41 1718.89 81.88 o -9 6 0 2594.24 2590.38 76.32 o -8 6 0 23.99 20.77 15.64 o -7 6 0 981.94 983.11 36.73 o -6 6 0 7055.78 6742.69 100.09 o -5 6 0 1130.81 1259.65 30.90 o -4 6 0 5495.06 5410.99 52.69 o -3 6 0 265.33 265.51 11.27 o -2 6 0 7258.45 7545.66 67.20 o -1 6 0 19039.63 18652.12 175.20 o 0 6 0 11.90 -4.26 12.76 o 1 6 0 13615.04 13705.97 173.25 o 2 6 0 1418.67 1457.49 37.22 o 3 6 0 1146.17 1156.55 28.89 o 4 6 0 2308.64 2145.05 35.88 o 5 6 0 18.27 50.74 16.35 o 6 6 0 1853.92 1869.32 47.04 o 7 6 0 238.14 229.56 31.26 o 8 6 0 132.05 140.80 30.84 o -12 7 0 1.55 -28.97 28.97 o -11 7 0 705.50 646.42 78.24 o -10 7 0 69.98 89.09 29.04 o -9 7 0 3505.79 3389.58 149.49 o -8 7 0 2070.01 2041.22 56.08 o -7 7 0 336.69 339.51 25.16 o -6 7 0 4216.09 4381.32 124.91 o -5 7 0 2083.52 2147.52 50.61 o -4 7 0 975.26 952.38 34.35 o -3 7 0 433.70 461.63 17.33 o -2 7 0 207.66 214.26 13.66 o -1 7 0 9627.52 9815.55 106.44 o 0 7 0 6355.93 6724.43 82.61 o 1 7 0 2.73 21.10 26.31 o 2 7 0 1655.85 1689.76 42.20 o 3 7 0 6381.86 6315.59 86.91 o 4 7 0 109.61 114.11 25.15 o 5 7 0 885.59 873.18 56.03 o 6 7 0 38.63 31.25 21.44 o 7 7 0 17.58 6.37 34.82 o 8 7 0 1315.97 1571.19 77.17 o -11 8 0 323.27 249.88 57.60 o -10 8 0 592.41 603.36 45.11 o -9 8 0 307.21 369.32 36.00 o -8 8 0 685.67 699.63 36.00 o -7 8 0 4610.50 4537.05 71.35 o -6 8 0 405.35 425.06 23.25 o -5 8 0 2797.66 2751.28 63.54 o -4 8 0 1353.54 1265.66 32.83 o -3 8 0 1768.50 1740.00 45.34 o -2 8 0 2951.97 2977.98 49.87 o -1 8 0 1148.65 1145.60 32.26 o 0 8 0 2391.08 2562.82 94.04 o 1 8 0 4051.19 4058.14 64.57 o 2 8 0 1128.53 1110.43 43.79 o 3 8 0 3534.26 3542.73 116.25 o 4 8 0 3197.76 3142.04 77.00 o 5 8 0 47.82 58.67 24.51 o 6 8 0 145.82 175.08 46.91 o 7 8 0 174.79 277.63 76.48 o -11 9 0 79.07 190.13 58.00 o -10 9 0 7.63 -18.41 36.69 o -9 9 0 26.59 66.30 41.61 o -8 9 0 1013.77 1049.62 78.94 o -7 9 0 2499.08 2544.23 53.26 o -6 9 0 3990.06 3956.39 78.27 o -5 9 0 13.31 22.02 14.16 o -4 9 0 807.33 786.46 28.81 o -3 9 0 7468.81 7416.54 104.17 o -2 9 0 7.54 14.97 14.64 o -1 9 0 2282.04 2259.55 54.79 o 0 9 0 17.03 -13.48 13.48 o 1 9 0 298.58 291.49 27.48 o 2 9 0 3154.77 3255.78 96.69 o 3 9 0 150.90 190.52 53.18 o 4 9 0 1129.11 1127.42 50.84 o 5 9 0 967.66 919.80 49.30 o 6 9 0 314.20 327.43 45.78 o -10 10 0 475.29 460.71 69.60 o -9 10 0 49.86 106.49 46.06 o -8 10 0 1586.14 1596.21 99.75 o -7 10 0 3.92 -0.51 22.34 o -6 10 0 930.31 1124.06 55.46 o -5 10 0 1545.79 1554.29 56.45 o -4 10 0 1433.09 1398.06 43.24 o -3 10 0 3106.28 3244.81 64.87 o -2 10 0 2106.29 2092.59 52.33 o -1 10 0 205.09 287.29 33.92 o 0 10 0 69.50 126.51 27.75 o 1 10 0 1180.25 1188.42 135.73 o 2 10 0 232.45 260.94 30.32 o 3 10 0 1261.27 1262.15 58.30 o 4 10 0 100.68 113.67 29.51 o -10 11 0 62.01 57.26 50.31 o -9 11 0 605.60 577.06 74.80 o -8 11 0 0.01 -6.54 42.89 o -7 11 0 88.58 14.10 42.76 o -6 11 0 109.52 103.69 29.26 o -5 11 0 95.23 141.29 38.04 o -4 11 0 3085.20 3091.65 82.80 o -3 11 0 239.16 293.12 38.41 o -2 11 0 370.13 326.23 46.60 o -1 11 0 1988.81 1859.65 89.57 o 0 11 0 1278.52 1360.01 65.57 o 1 11 0 1057.00 1082.18 71.49 o 2 11 0 336.28 334.59 85.82 o 3 11 0 49.56 56.68 32.55 o -8 12 0 891.94 885.55 83.50 o -7 12 0 160.44 265.73 60.16 o -6 12 0 51.25 26.24 27.45 o -5 12 0 924.71 1026.05 66.10 o -4 12 0 305.78 222.30 45.93 o -3 12 0 1316.00 1362.51 80.60 o -2 12 0 379.69 389.22 53.89 o -1 12 0 441.38 476.83 57.33 o 1 12 0 78.89 124.70 63.87 o -6 13 0 377.47 392.93 55.44 o -5 13 0 384.00 319.15 54.83 o -4 13 0 128.76 243.47 48.83 o -3 13 0 36.11 26.64 40.40 o -2 13 0 230.72 220.54 51.06 o 1 -13 1 863.05 975.52 76.89 o 2 -13 1 5.44 -19.56 40.13 o 3 -13 1 151.04 163.69 47.55 o 4 -13 1 490.68 488.37 60.43 o 5 -13 1 82.07 77.48 32.60 o 6 -13 1 801.29 755.81 70.14 o -1 -12 1 619.27 603.83 89.03 o 1 -12 1 1708.15 1704.46 93.14 o 2 -12 1 1432.08 1583.93 89.57 o 3 -12 1 24.91 16.13 26.37 o 4 -12 1 1035.47 991.59 52.84 o 5 -12 1 473.04 559.13 44.24 o 6 -12 1 326.89 408.52 41.16 o 7 -12 1 92.01 133.68 51.39 o 8 -12 1 31.10 29.41 51.26 o -3 -11 1 277.43 294.93 55.41 o -2 -11 1 455.06 439.60 77.70 o -1 -11 1 292.76 369.26 72.03 o 0 -11 1 1753.95 1900.25 121.40 o 1 -11 1 350.13 367.44 47.89 o 2 -11 1 1016.46 1105.86 57.40 o 3 -11 1 2024.31 2059.87 68.35 o 4 -11 1 259.91 327.19 34.01 o 5 -11 1 1540.66 1564.76 61.06 o 6 -11 1 493.82 505.90 41.41 o 7 -11 1 35.03 68.19 44.38 o 8 -11 1 219.60 285.63 61.58 o 9 -11 1 93.15 66.84 46.94 o -5 -10 1 1162.18 1275.95 69.43 o -4 -10 1 576.42 532.55 40.83 o -3 -10 1 380.95 391.06 35.76 o -2 -10 1 904.90 938.11 45.26 o -1 -10 1 698.19 654.41 37.56 o 0 -10 1 557.07 615.54 33.34 o 1 -10 1 40.66 38.86 24.64 o 2 -10 1 485.26 495.83 36.13 o 3 -10 1 1416.96 1430.74 55.29 o 4 -10 1 5988.18 5986.37 217.51 o 5 -10 1 0.63 25.36 22.45 o 6 -10 1 514.07 529.99 106.80 o 7 -10 1 1761.53 1780.17 72.49 o 8 -10 1 83.15 124.50 49.10 o 9 -10 1 897.58 885.61 80.12 o 10 -10 1 3.55 -16.52 40.94 o -6 -9 1 332.07 255.15 41.81 o -5 -9 1 0.45 30.14 24.84 o -4 -9 1 502.00 552.31 38.99 o -3 -9 1 4679.41 4836.12 139.52 o -2 -9 1 776.01 824.75 41.19 o -1 -9 1 2196.44 2243.80 59.35 o 0 -9 1 1207.56 1218.52 65.55 o 1 -9 1 484.85 422.18 26.93 o 2 -9 1 4469.03 4585.94 74.84 o 3 -9 1 273.13 284.71 31.42 o 4 -9 1 4772.32 4534.99 94.96 o 5 -9 1 1965.92 1765.57 67.85 o 6 -9 1 1455.92 1358.19 58.99 o 7 -9 1 1337.35 1327.35 65.08 o 8 -9 1 1912.54 1934.44 102.31 o 9 -9 1 53.73 18.88 37.63 o 10 -9 1 6.77 -37.57 37.57 o 11 -9 1 141.88 160.18 58.27 o -7 -8 1 551.43 565.62 91.32 o -6 -8 1 118.66 122.18 28.17 o -5 -8 1 857.33 866.20 46.99 o -4 -8 1 542.88 577.03 36.26 o -3 -8 1 2989.02 2999.38 62.41 o -2 -8 1 5831.00 5985.25 84.50 o -1 -8 1 143.51 149.86 17.37 o 0 -8 1 1374.58 1433.67 36.70 o 1 -8 1 5608.28 5770.07 84.88 o 2 -8 1 28.38 26.21 14.56 o 3 -8 1 1327.14 1322.74 29.29 o 4 -8 1 38.94 24.80 12.59 o 5 -8 1 6.61 -10.05 11.74 o 6 -8 1 6830.07 6846.25 98.78 o 7 -8 1 586.57 573.69 31.39 o 8 -8 1 1325.90 1278.73 78.27 o 9 -8 1 1005.13 870.37 75.47 o 10 -8 1 1104.04 1181.02 86.13 o 11 -8 1 353.22 402.24 64.14 o -8 -7 1 161.76 113.27 65.62 o -7 -7 1 725.30 726.81 45.32 o -6 -7 1 111.23 113.68 26.44 o -5 -7 1 89.60 56.06 22.04 o -4 -7 1 1531.27 1541.65 42.23 o -3 -7 1 161.02 201.88 35.72 o -2 -7 1 3022.10 2902.32 52.16 o -1 -7 1 5929.73 5773.82 76.55 o 0 -7 1 6935.75 7085.33 85.98 o 1 -7 1 2488.66 2361.02 47.03 o 2 -7 1 7869.96 7957.10 117.98 o 3 -7 1 983.69 1042.36 19.87 o 4 -7 1 230.62 196.88 19.82 o 5 -7 1 4106.79 3984.84 51.28 o 6 -7 1 1220.37 1214.82 32.78 o 7 -7 1 4297.05 4198.49 137.21 o 8 -7 1 223.36 223.31 23.71 o 9 -7 1 218.40 167.83 67.65 o 10 -7 1 2802.98 2982.26 88.01 o 11 -7 1 53.92 48.02 47.14 o 12 -7 1 54.30 50.18 51.26 o -8 -6 1 797.86 790.23 47.63 o -7 -6 1 477.90 501.06 50.73 o -6 -6 1 22.99 36.08 15.01 o -5 -6 1 4767.45 4653.82 65.63 o -4 -6 1 138.76 129.08 15.44 o -3 -6 1 1676.13 1625.37 41.83 o -2 -6 1 26.73 38.18 11.96 o -1 -6 1 34.64 66.72 19.81 o 0 -6 1 25354.83 24752.77 228.21 o 1 -6 1 6002.69 6187.19 72.65 o 2 -6 1 5068.73 5173.64 46.95 o 3 -6 1 8554.45 8411.16 111.61 o 4 -6 1 4483.28 4259.95 40.38 o 5 -6 1 2348.12 2234.35 47.12 o 6 -6 1 632.53 673.61 28.44 o 7 -6 1 927.81 869.65 34.98 o 8 -6 1 1274.90 1307.67 43.82 o 9 -6 1 1524.03 1479.63 128.35 o 10 -6 1 282.14 297.52 35.18 o 11 -6 1 972.74 966.21 56.00 o 12 -6 1 374.19 419.84 57.26 o -9 -5 1 82.89 74.52 28.40 o -8 -5 1 228.42 272.62 32.63 o -7 -5 1 3803.49 3875.34 63.52 o -6 -5 1 4699.32 4648.82 117.01 o -5 -5 1 3700.94 3791.18 94.24 o -4 -5 1 3129.29 3065.97 47.04 o -3 -5 1 167.06 194.21 13.91 o -2 -5 1 435.45 540.95 20.35 o -1 -5 1 9112.38 9436.57 100.40 o 0 -5 1 4861.74 4971.25 53.54 o 1 -5 1 13540.51 14073.09 102.49 o 2 -5 1 182.19 183.48 8.15 o 3 -5 1 44.83 36.16 5.42 o 4 -5 1 16727.00 16626.66 139.12 o 5 -5 1 3254.93 3346.56 46.59 o 6 -5 1 89.04 77.93 11.71 o 7 -5 1 517.82 429.09 25.67 o 8 -5 1 467.28 463.73 28.49 o 9 -5 1 2406.95 2377.93 84.85 o 10 -5 1 885.17 789.47 66.77 o 11 -5 1 289.27 302.07 102.95 o 12 -5 1 742.09 765.77 35.12 o -10 -4 1 1.26 31.42 27.36 o -9 -4 1 482.27 481.09 36.58 o -8 -4 1 63.38 77.95 20.91 o -7 -4 1 808.05 838.85 39.81 o -6 -4 1 6609.81 6688.36 70.85 o -5 -4 1 1230.93 1322.78 24.92 o -4 -4 1 304.19 315.53 21.12 o -3 -4 1 5112.94 5270.02 56.52 o -2 -4 1 9652.42 10094.94 93.21 o -1 -4 1 3539.06 3520.06 46.36 o 0 -4 1 70.11 92.71 8.91 o 1 -4 1 25.59 29.73 4.85 o 2 -4 1 7193.84 7087.78 63.69 o 3 -4 1 26883.49 26647.24 190.79 o 4 -4 1 3787.51 3994.66 49.18 o 5 -4 1 13045.96 12925.77 128.85 o 6 -4 1 2969.51 2848.17 45.36 o 7 -4 1 98.25 78.73 13.26 o 8 -4 1 4345.14 4152.55 119.29 o 9 -4 1 74.46 115.50 21.82 o 10 -4 1 628.43 621.55 44.45 o 11 -4 1 51.63 49.99 33.25 o 12 -4 1 0.88 -1.16 18.76 o -10 -3 1 247.85 254.46 29.10 o -9 -3 1 25.30 0.22 18.28 o -8 -3 1 16.89 21.13 17.91 o -7 -3 1 2194.03 2148.00 36.60 o -6 -3 1 462.04 433.08 17.63 o -5 -3 1 8643.35 8547.59 79.58 o -4 -3 1 8702.83 8785.35 77.99 o -3 -3 1 161.87 166.01 8.53 o -2 -3 1 30607.07 30788.93 241.52 o -1 -3 1 7258.86 8472.16 75.23 o 0 -3 1 351.70 409.49 10.82 o 1 -3 1 2736.26 2689.75 27.43 o 2 -3 1 231.00 306.82 15.54 o 3 -3 1 34526.51 34412.64 298.08 o 4 -3 1 1746.89 2031.37 31.53 o 5 -3 1 461.16 487.16 18.99 o 6 -3 1 5993.17 5618.45 71.29 o 7 -3 1 9525.46 9281.42 107.69 o 8 -3 1 378.06 387.16 22.55 o 9 -3 1 242.15 273.62 21.62 o 10 -3 1 111.96 117.28 30.55 o 11 -3 1 4.70 30.70 18.86 o 12 -3 1 790.16 885.33 36.98 o -11 -2 1 332.39 323.26 38.02 o -10 -2 1 38.00 29.99 23.33 o -9 -2 1 1276.82 1319.42 43.66 o -8 -2 1 3240.86 3271.85 46.34 o -7 -2 1 2607.72 2525.21 38.32 o -6 -2 1 642.23 684.81 20.01 o -5 -2 1 763.76 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