# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 050916c in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 250.22 _exptl_crystal_F_000 732.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7569 _cell_length_b 11.1985 _cell_length_c 11.2494 _cell_angle_alpha 96.306 _cell_angle_beta 91.127 _cell_angle_gamma 91.737 _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 5502.46 6020.93 101.21 o 3 0 0 347.77 492.19 27.64 o 4 0 0 1512.36 1205.60 45.54 o 5 0 0 9201.13 8527.79 160.35 o 6 0 0 13499.38 12803.93 226.67 o 7 0 0 81.26 28.62 23.46 o 8 0 0 4843.05 4888.16 93.81 o 9 0 0 3644.89 3434.50 82.16 o 10 0 0 195.97 177.29 49.14 o 11 0 0 1599.94 1679.51 98.34 o 12 0 0 332.50 415.93 69.20 o -12 1 0 953.66 884.25 90.56 o -11 1 0 68.91 91.48 49.60 o -10 1 0 4229.65 3734.99 141.46 o -9 1 0 2164.77 2260.46 103.89 o -8 1 0 2426.53 2131.17 65.64 o -7 1 0 8559.41 8383.88 130.72 o -6 1 0 80.22 54.59 12.37 o -5 1 0 4747.28 5010.60 141.72 o -4 1 0 14171.49 15330.05 159.67 o -3 1 0 1159.93 1155.15 24.76 o -2 1 0 11667.48 11277.12 169.89 o -1 1 0 23926.47 27541.09 278.35 o 0 1 0 1946.67 1856.32 38.42 o 1 1 0 18752.21 21064.45 648.47 o 2 1 0 27041.74 26659.79 275.46 o 3 1 0 1049.82 944.56 42.34 o 4 1 0 5824.07 5977.74 126.11 o 5 1 0 545.27 693.13 42.86 o 6 1 0 1521.35 1797.52 72.46 o 7 1 0 7996.97 7326.24 167.66 o 8 1 0 1273.13 923.20 65.41 o 9 1 0 1154.31 1235.52 91.97 o 10 1 0 1219.88 1084.51 105.39 o -12 2 0 495.06 547.21 82.73 o -11 2 0 2378.69 2281.43 119.90 o -10 2 0 483.54 579.69 72.60 o -9 2 0 2894.37 2554.62 114.61 o -8 2 0 4533.10 4309.68 89.39 o -7 2 0 550.11 526.52 35.35 o -6 2 0 11887.22 12887.38 165.77 o -5 2 0 9914.97 10050.86 234.57 o -4 2 0 125.53 228.51 19.63 o -3 2 0 7981.33 9149.07 282.86 o -2 2 0 702.85 462.06 45.35 o -1 2 0 3248.24 2588.12 41.16 o 0 2 0 28689.38 29059.17 350.91 o 1 2 0 21799.49 23887.15 204.20 o 2 2 0 1894.08 2296.03 43.81 o 3 2 0 24156.36 25209.54 272.79 o 4 2 0 867.15 887.33 55.77 o 5 2 0 3990.75 3688.63 72.35 o 6 2 0 1629.33 1287.24 45.35 o 7 2 0 1308.16 1876.11 58.43 o 8 2 0 10281.16 10721.61 166.80 o 9 2 0 2992.70 2912.63 85.17 o 10 2 0 199.25 84.78 52.47 o 11 2 0 674.00 883.34 85.60 o 12 2 0 8.03 22.94 49.79 o -12 3 0 410.78 325.89 75.41 o -11 3 0 429.45 676.80 85.14 o -10 3 0 2547.02 2266.34 118.99 o -9 3 0 989.22 818.06 81.15 o -8 3 0 1051.44 1074.20 82.20 o -7 3 0 5044.95 5409.32 111.86 o -6 3 0 1219.91 1105.99 40.65 o -5 3 0 4538.75 4745.86 81.02 o -4 3 0 10265.72 11485.68 143.96 o -3 3 0 4.42 12.66 12.13 o -2 3 0 18042.55 21371.60 230.93 o -1 3 0 15085.76 14970.81 270.84 o 0 3 0 1808.26 1879.06 65.05 o 1 3 0 6319.54 5119.43 153.59 o 2 3 0 289.58 389.67 31.40 o 3 3 0 3881.18 4286.48 73.74 o 4 3 0 12037.70 12856.95 166.05 o 5 3 0 1015.46 812.22 52.11 o 6 3 0 2295.19 2492.19 65.28 o 7 3 0 1915.70 1891.43 93.21 o 8 3 0 1.05 -27.38 27.38 o 9 3 0 2970.39 3287.38 89.61 o 10 3 0 1693.38 1760.16 70.33 o 11 3 0 144.18 130.76 52.87 o -12 4 0 857.02 928.55 103.76 o -11 4 0 1414.33 1353.20 119.44 o -10 4 0 42.82 -1.11 45.55 o -9 4 0 996.97 977.36 89.12 o -8 4 0 2044.66 2158.07 113.37 o -7 4 0 1139.33 1136.53 49.24 o -6 4 0 4336.68 5907.40 101.98 o -5 4 0 3244.28 3527.21 113.10 o -4 4 0 1183.37 1303.17 41.58 o -3 4 0 12456.08 12331.40 213.08 o -2 4 0 5614.18 6872.01 98.13 o -1 4 0 7367.29 8516.11 112.62 o 0 4 0 9708.18 10314.29 130.04 o 1 4 0 2038.35 2438.13 43.46 o 2 4 0 18944.81 19228.07 178.86 o 3 4 0 2656.70 2568.26 41.34 o 4 4 0 170.25 104.35 21.01 o 5 4 0 2065.70 2313.45 62.83 o 6 4 0 677.02 701.27 59.53 o 7 4 0 62.09 151.23 28.63 o 8 4 0 7437.80 7576.68 140.15 o 9 4 0 596.71 617.58 48.31 o 10 4 0 1063.08 840.93 57.67 o 11 4 0 1529.98 1671.21 112.26 o -11 5 0 349.67 623.60 94.88 o -10 5 0 2261.61 2457.91 135.52 o -9 5 0 137.98 49.01 50.51 o -8 5 0 7079.87 7762.84 220.98 o -7 5 0 1669.29 2415.12 116.89 o -6 5 0 0.41 47.39 23.11 o -5 5 0 1490.01 1971.09 57.79 o -4 5 0 1660.27 1542.20 48.91 o -3 5 0 512.70 650.22 34.92 o -2 5 0 19299.07 17064.82 204.88 o -1 5 0 8962.32 10725.34 141.60 o 0 5 0 3940.09 3438.04 66.57 o 1 5 0 12543.40 13524.64 171.95 o 2 5 0 253.64 289.45 20.68 o 3 5 0 6079.37 6646.59 81.74 o 4 5 0 8097.78 8799.14 137.90 o 5 5 0 81.71 40.91 36.37 o 6 5 0 3372.11 3197.90 81.92 o 7 5 0 5123.09 5191.16 111.51 o 8 5 0 571.06 461.42 64.17 o 9 5 0 1543.30 1451.04 67.38 o 10 5 0 521.74 383.84 74.76 o 11 5 0 180.70 150.88 63.45 o -11 6 0 1352.52 1380.25 124.67 o -10 6 0 16.40 28.75 55.09 o -9 6 0 1514.98 1916.70 123.89 o -8 6 0 250.28 362.93 68.09 o -7 6 0 2038.09 2233.99 115.26 o -6 6 0 4839.76 5519.77 107.35 o -5 6 0 189.43 606.80 41.08 o -4 6 0 3266.60 2644.60 87.29 o -3 6 0 6262.21 6078.35 116.63 o -2 6 0 2051.25 1699.76 53.02 o -1 6 0 5623.03 5589.70 96.92 o 0 6 0 7609.78 6928.05 110.60 o 1 6 0 1023.97 628.49 37.52 o 2 6 0 8967.27 9062.35 136.28 o 3 6 0 4596.40 5083.74 83.32 o 4 6 0 974.17 1049.41 95.30 o 5 6 0 7668.93 7515.68 134.87 o 6 6 0 1473.42 1468.52 61.49 o 7 6 0 1054.55 1231.29 60.35 o 8 6 0 1491.92 1301.88 63.05 o 9 6 0 25.90 14.51 44.30 o 10 6 0 838.21 680.33 88.99 o 11 6 0 903.83 713.52 96.51 o -11 7 0 512.72 422.53 93.12 o -10 7 0 1545.44 1475.26 118.85 o -9 7 0 97.63 94.29 59.27 o -8 7 0 2468.89 2773.31 139.31 o -7 7 0 2668.30 2824.67 135.71 o -6 7 0 55.70 34.05 47.51 o -5 7 0 6770.61 6099.35 117.38 o -4 7 0 3020.71 3200.08 80.83 o -3 7 0 2241.14 1930.34 62.20 o -2 7 0 8209.10 7736.56 127.26 o -1 7 0 1532.76 1022.53 46.18 o 0 7 0 5524.54 6264.70 110.72 o 1 7 0 10309.71 9368.98 531.84 o 2 7 0 732.00 872.61 46.14 o 3 7 0 1433.47 1080.90 53.27 o 4 7 0 2059.30 2303.88 81.15 o 5 7 0 10.07 9.14 26.54 o 6 7 0 3790.95 3842.18 100.76 o 7 7 0 3595.63 3126.65 160.64 o 8 7 0 18.31 47.12 48.81 o 9 7 0 1243.61 988.80 104.87 o 10 7 0 190.48 203.56 65.28 o -10 8 0 333.51 276.55 87.89 o -9 8 0 2014.60 1929.05 131.47 o -8 8 0 573.97 693.13 89.71 o -7 8 0 473.36 550.42 82.07 o -6 8 0 1461.66 1578.50 104.15 o -5 8 0 28.76 18.87 27.37 o -4 8 0 5324.81 4822.21 177.07 o -3 8 0 7557.30 6614.03 123.58 o -2 8 0 136.98 65.04 28.95 o -1 8 0 1954.54 2196.13 68.97 o 0 8 0 2012.35 1486.87 58.57 o 1 8 0 879.75 1393.55 59.09 o 2 8 0 4733.26 4841.99 158.97 o 3 8 0 820.85 873.93 75.93 o 4 8 0 560.01 315.01 41.76 o 5 8 0 1723.90 1728.92 97.03 o 6 8 0 783.28 564.20 79.26 o 7 8 0 338.38 342.02 70.70 o 8 8 0 1344.48 1231.86 108.20 o 9 8 0 11.42 -45.74 45.74 o -9 9 0 49.95 -0.26 65.74 o -8 9 0 1723.20 1465.39 114.28 o -7 9 0 1091.71 1040.61 99.19 o -6 9 0 49.93 75.67 49.73 o -5 9 0 968.43 1050.32 93.80 o -4 9 0 976.12 865.42 52.59 o -3 9 0 347.13 488.66 46.19 o -2 9 0 5410.08 4592.12 162.70 o -1 9 0 2608.33 2303.23 76.67 o 0 9 0 4404.36 4269.44 101.07 o 1 9 0 2757.91 3654.89 139.89 o 2 9 0 6.89 14.77 43.52 o 3 9 0 1630.74 2277.64 118.99 o 4 9 0 900.04 871.90 88.67 o 5 9 0 192.66 126.19 54.57 o 6 9 0 1152.70 857.27 99.32 o 7 9 0 473.18 565.84 87.24 o 8 9 0 128.16 166.37 72.27 o 9 9 0 973.81 1102.56 118.46 o -8 10 0 112.65 61.69 68.42 o -7 10 0 774.54 922.22 105.79 o -6 10 0 672.42 733.19 90.76 o -5 10 0 0.74 -40.84 40.84 o -4 10 0 1198.10 1461.60 68.71 o -3 10 0 1221.70 1208.73 62.96 o -2 10 0 107.99 46.93 32.19 o -1 10 0 3838.93 3711.21 143.42 o 0 10 0 948.57 1014.28 86.18 o 1 10 0 148.01 113.71 53.52 o 2 10 0 955.14 1457.29 104.35 o 3 10 0 12.69 8.30 41.43 o 4 10 0 1650.77 1750.73 117.29 o 5 10 0 1784.09 2123.57 131.73 o 6 10 0 95.54 127.49 60.84 o 7 10 0 336.05 300.07 80.31 o 8 10 0 172.25 107.96 65.67 o -7 11 0 284.41 250.28 77.63 o -6 11 0 282.15 410.51 83.84 o -5 11 0 1402.18 1785.17 119.38 o -4 11 0 116.55 148.94 64.69 o -3 11 0 729.76 782.02 60.83 o -2 11 0 736.04 721.23 78.87 o -1 11 0 0.91 13.85 42.28 o 0 11 0 1164.18 1029.51 94.55 o 1 11 0 1230.81 1141.24 98.47 o 2 11 0 6.43 -4.12 42.21 o 3 11 0 803.39 1113.99 107.75 o 4 11 0 383.24 623.41 89.65 o 5 11 0 216.45 218.13 70.97 o 6 11 0 1107.19 1013.17 114.54 o -5 12 0 1.45 -26.99 58.16 o -3 12 0 261.04 444.09 70.25 o -2 12 0 635.23 586.03 80.11 o -1 12 0 1994.64 1907.62 117.81 o 0 12 0 243.88 104.75 59.27 o 1 12 0 314.18 258.38 72.21 o 2 12 0 577.11 463.18 84.69 o 3 12 0 1.57 -4.77 54.89 o 4 12 0 654.84 577.66 92.46 o 5 12 0 597.64 658.57 101.21 o -2 13 0 601.90 751.74 94.03 o -1 13 0 33.23 -45.68 45.68 o 0 13 0 1072.57 988.99 105.39 o 1 13 0 319.50 179.90 72.99 o 2 13 0 186.50 205.84 69.66 o -2 -13 1 305.46 358.69 84.56 o -1 -13 1 978.28 925.55 106.18 o 0 -13 1 6.57 -17.51 49.14 o 1 -13 1 853.11 1114.12 109.38 o 2 -13 1 504.54 621.12 88.74 o 3 -13 1 24.45 22.81 50.71 o -5 -12 1 238.41 152.98 67.70 o -4 -12 1 14.58 11.31 55.68 o -3 -12 1 585.01 548.72 87.76 o -2 -12 1 339.54 247.27 73.12 o -1 -12 1 239.03 245.77 63.84 o 0 -12 1 1542.46 1537.07 110.29 o 1 -12 1 297.32 463.57 79.13 o 2 -12 1 251.30 538.78 79.40 o 3 -12 1 571.99 836.62 94.42 o 4 -12 1 3.18 96.45 55.15 o 5 -12 1 1015.53 1203.70 111.99 o -6 -11 1 46.62 31.37 59.92 o -5 -11 1 554.15 946.59 107.68 o -4 -11 1 1388.26 1526.09 117.35 o -3 -11 1 67.18 36.07 55.54 o -2 -11 1 720.47 605.57 85.08 o -1 -11 1 536.54 461.61 72.80 o 0 -11 1 68.87 100.37 52.54 o 1 -11 1 1575.87 1573.79 106.31 o 2 -11 1 991.58 1199.91 94.55 o 3 -11 1 35.69 -21.50 37.71 o 4 -11 1 1231.90 1412.52 145.12 o 5 -11 1 312.84 359.60 70.84 o 6 -11 1 557.23 378.75 74.30 o 7 -11 1 1268.35 1315.70 110.56 o -8 -10 1 758.23 769.25 108.40 o -7 -10 1 9.93 74.63 59.07 o -6 -10 1 865.19 1125.95 112.19 o -5 -10 1 388.96 474.83 54.08 o -4 -10 1 213.19 268.38 65.48 o -3 -10 1 2546.63 2551.29 132.18 o -2 -10 1 226.97 203.75 55.42 o -1 -10 1 2129.68 1544.45 100.82 o 0 -10 1 2785.74 2586.18 124.08 o 1 -10 1 7.47 -5.42 37.90 o 2 -10 1 1409.36 1284.13 63.97 o 3 -10 1 1177.04 1165.21 61.98 o 4 -10 1 0.09 -29.62 29.62 o 5 -10 1 1670.76 1486.90 71.42 o 6 -10 1 836.86 1119.81 102.65 o 7 -10 1 132.00 59.07 56.98 o 8 -10 1 1538.82 1500.94 117.74 o -9 -9 1 129.66 90.96 64.96 o -8 -9 1 370.11 348.04 78.09 o -7 -9 1 838.65 805.84 98.53 o -6 -9 1 4.66 -31.36 31.36 o -5 -9 1 730.40 756.48 58.06 o -4 -9 1 1949.57 2251.78 96.02 o -3 -9 1 0.41 12.29 42.15 o -2 -9 1 4213.38 4299.08 156.43 o -1 -9 1 3363.64 3956.43 146.69 o 0 -9 1 602.78 436.91 62.08 o 1 -9 1 3947.56 3588.64 89.98 o 2 -9 1 48.76 33.89 27.09 o 3 -9 1 1293.27 1467.82 63.42 o 4 -9 1 3326.69 3118.17 89.51 o 5 -9 1 664.77 743.00 161.04 o 6 -9 1 406.58 282.75 66.59 o 7 -9 1 1607.38 1263.75 101.93 o 8 -9 1 6.99 -32.21 56.46 o 9 -9 1 1246.20 1287.08 127.15 o -9 -8 1 1261.15 1464.35 123.23 o -8 -8 1 339.02 356.86 74.36 o -7 -8 1 576.29 622.31 56.04 o -6 -8 1 2750.72 2555.62 89.55 o -5 -8 1 1980.48 1952.86 79.07 o -4 -8 1 241.99 177.44 38.97 o -3 -8 1 2524.78 2449.34 117.81 o -2 -8 1 53.81 2.48 37.97 o -1 -8 1 6045.80 5651.04 168.19 o 0 -8 1 10728.07 8982.07 141.93 o 1 -8 1 272.34 241.64 33.05 o 2 -8 1 4735.44 3880.79 95.69 o 3 -8 1 2742.89 2497.81 75.01 o 4 -8 1 181.36 299.80 37.78 o 5 -8 1 3573.96 4557.23 105.99 o 6 -8 1 1421.55 1192.52 60.14 o 7 -8 1 687.66 885.43 88.99 o 8 -8 1 2700.03 2083.77 125.58 o 9 -8 1 169.24 145.59 70.31 o 10 -8 1 406.86 346.08 87.76 o -10 -7 1 1279.08 1447.42 121.08 o -9 -7 1 88.66 19.73 48.94 o -8 -7 1 1517.47 1553.78 77.66 o -7 -7 1 1296.38 1569.67 70.35 o -6 -7 1 10.85 53.47 31.39 o -5 -7 1 2985.63 3103.35 90.23 o -4 -7 1 4351.91 3786.74 119.70 o -3 -7 1 275.07 254.23 50.81 o -2 -7 1 5980.86 5048.80 152.18 o -1 -7 1 1875.05 2059.49 117.35 o 0 -7 1 681.98 552.79 35.39 o 1 -7 1 6487.22 5927.22 105.05 o 2 -7 1 1082.76 720.34 42.12 o 3 -7 1 1835.49 2529.26 70.76 o 4 -7 1 6456.68 7229.32 127.09 o 5 -7 1 381.27 322.19 90.64 o 6 -7 1 2924.53 4018.00 97.94 o 7 -7 1 2275.80 2626.75 127.41 o 8 -7 1 47.29 54.17 56.13 o 9 -7 1 1316.39 1320.73 111.93 o 10 -7 1 244.75 297.39 79.72 o 11 -7 1 154.81 272.76 86.32 o -11 -6 1 999.01 983.31 108.86 o -10 -6 1 5.77 -18.88 45.81 o -9 -6 1 973.08 977.17 62.12 o -8 -6 1 512.18 475.04 49.83 o -7 -6 1 1443.95 1426.65 64.92 o -6 -6 1 6123.96 6756.03 132.77 o -5 -6 1 3046.19 3221.30 85.71 o -4 -6 1 736.06 1136.36 51.29 o -3 -6 1 8961.48 8871.32 144.59 o -2 -6 1 4.78 8.41 17.37 o -1 -6 1 11604.65 10597.81 143.59 o 0 -6 1 3466.11 3522.19 70.73 o 1 -6 1 322.42 278.22 26.43 o 2 -6 1 5079.55 7063.19 190.24 o 3 -6 1 6439.21 5870.67 103.28 o 4 -6 1 321.77 171.21 28.62 o 5 -6 1 3557.85 4412.85 93.22 o 6 -6 1 734.09 956.21 49.94 o 7 -6 1 2162.27 2056.59 71.48 o 8 -6 1 5393.23 6555.22 205.30 o 9 -6 1 117.09 50.19 55.48 o 10 -6 1 1166.32 1318.90 108.73 o 11 -6 1 737.78 843.74 102.85 o -11 -5 1 1020.24 1059.17 92.00 o -10 -5 1 1612.14 1899.34 78.94 o -9 -5 1 49.12 5.92 30.22 o -8 -5 1 1071.32 1057.15 58.29 o -7 -5 1 1656.75 1727.17 65.37 o -6 -5 1 52.72 56.13 25.32 o -5 -5 1 4581.45 4333.54 93.55 o -4 -5 1 5672.80 6524.32 115.48 o -3 -5 1 2230.83 2555.76 65.65 o -2 -5 1 7492.28 7967.88 103.00 o -1 -5 1 3659.39 3210.53 52.14 o 0 -5 1 7732.69 7862.40 261.46 o 1 -5 1 7486.19 7445.86 107.06 o 2 -5 1 2168.70 1970.52 68.80 o 3 -5 1 2393.92 2895.45 63.53 o 4 -5 1 4853.72 5888.43 100.60 o 5 -5 1 176.56 162.07 26.95 o 6 -5 1 4084.91 4164.44 90.63 o 7 -5 1 2060.25 2474.15 72.05 o 8 -5 1 203.77 -4.90 48.88 o 9 -5 1 3591.07 3687.10 154.53 o 10 -5 1 228.86 279.88 71.88 o 11 -5 1 790.66 1015.20 105.79 o -12 -4 1 1032.87 1160.84 100.30 o -11 -4 1 647.02 676.73 82.07 o -10 -4 1 341.31 273.74 49.80 o -9 -4 1 2122.94 2039.37 74.85 o -8 -4 1 810.79 960.47 52.95 o -7 -4 1 886.35 873.03 49.31 o -6 -4 1 923.51 1027.07 48.13 o -5 -4 1 12.46 3.52 17.02 o -4 -4 1 6952.59 6510.30 109.05 o -3 -4 1 12540.70 13590.17 354.18 o -2 -4 1 5369.06 6317.23 127.54 o -1 -4 1 11971.00 13877.57 135.35 o 0 -4 1 5214.28 4774.61 71.67 o 1 -4 1 10835.73 11599.73 167.70 o 2 -4 1 18938.60 18696.34 213.22 o 3 -4 1 2357.26 3374.56 81.84 o 4 -4 1 1538.30 1300.64 60.47 o 5 -4 1 4902.84 5356.82 137.80 o 6 -4 1 186.03 197.88 28.53 o 7 -4 1 3172.62 2684.63 88.50 o 8 -4 1 4407.17 4321.65 96.94 o 9 -4 1 78.89 80.96 49.93 o 10 -4 1 1910.54 1769.16 114.22 o 11 -4 1 1525.04 1570.39 113.56 o 12 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