# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Template texray.inf' _shelx_refln_list_code 4 _shelx_F_calc_maximum 231.01 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.4236 _cell_length_b 10.6961 _cell_length_c 12.7439 _cell_angle_alpha 72.724 _cell_angle_beta 66.105 _cell_angle_gamma 72.530 _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 15500.60 13626.85 301.97 o 2 0 0 2367.45 2442.57 89.95 o 3 0 0 5212.78 5343.29 129.84 o 4 0 0 15544.40 17048.37 391.74 o 5 0 0 10192.88 10559.92 252.87 o 6 0 0 162.62 129.29 29.98 o 7 0 0 14.05 26.17 16.81 o 8 0 0 250.19 268.19 50.19 o 9 0 0 499.53 477.17 65.37 o 10 0 0 443.44 344.63 62.54 o 11 0 0 0.41 3.86 35.52 o 12 0 0 76.24 70.78 53.79 o -11 1 0 24.87 19.30 45.56 o -10 1 0 391.02 382.20 67.18 o -9 1 0 745.46 720.39 75.41 o -8 1 0 227.05 168.38 25.63 o -7 1 0 729.91 718.59 66.15 o -6 1 0 1911.63 1639.53 354.02 o -5 1 0 1672.18 1556.30 54.68 o -4 1 0 1182.65 1127.33 41.79 o -3 1 0 1553.45 1591.41 49.03 o -2 1 0 10443.40 10140.93 232.66 o -1 1 0 12501.41 12079.52 272.03 o 1 1 0 254.39 235.18 7.61 o 2 1 0 19847.80 20041.44 369.15 o 3 1 0 15302.81 15797.42 294.73 o 4 1 0 15553.45 15809.74 297.72 o 5 1 0 3993.58 4028.95 106.14 o 6 1 0 124.92 136.87 16.82 o 7 1 0 1946.70 1795.82 96.39 o 8 1 0 2369.53 2561.92 134.09 o 9 1 0 963.07 814.08 78.24 o 10 1 0 67.31 64.60 42.21 o 11 1 0 32.14 15.19 39.89 o 12 1 0 78.00 23.16 43.24 o -11 2 0 508.79 413.86 75.93 o -10 2 0 476.09 437.28 72.32 o -9 2 0 117.34 68.46 43.75 o -8 2 0 27.15 65.46 24.84 o -7 2 0 1724.21 1721.53 68.92 o -6 2 0 4404.82 4507.54 128.79 o -5 2 0 1697.03 1673.99 60.32 o -4 2 0 14.94 27.74 12.28 o -3 2 0 2619.44 2563.64 71.72 o -2 2 0 11391.69 11647.63 267.71 o -1 2 0 36917.82 35189.74 780.84 o 1 2 0 14994.43 15552.45 286.01 o 2 2 0 16794.65 16454.66 303.92 o 3 2 0 16310.52 16602.79 375.40 o 4 2 0 5290.57 5311.62 107.85 o 5 2 0 1390.19 1582.39 42.00 o 6 2 0 5471.09 5369.20 114.40 o 7 2 0 3708.36 3548.44 155.45 o 8 2 0 1257.49 1377.99 94.46 o 9 2 0 515.11 516.30 64.86 o 10 2 0 149.41 211.56 55.85 o 11 2 0 246.85 309.11 65.37 o 12 2 0 67.05 127.40 54.05 o -11 3 0 200.53 228.29 68.72 o -10 3 0 120.84 134.09 54.82 o -9 3 0 65.26 77.73 28.79 o -8 3 0 1194.39 1182.10 80.69 o -7 3 0 2338.67 2401.73 88.28 o -6 3 0 2533.43 2490.83 85.82 o -5 3 0 121.19 84.28 19.09 o -4 3 0 5426.06 5604.61 146.09 o -3 3 0 8739.44 8811.61 211.52 o -2 3 0 4269.00 4563.55 113.84 o -1 3 0 257.99 252.40 16.09 o 1 3 0 7456.90 7596.93 143.59 o 2 3 0 10204.19 9957.47 188.10 o 3 3 0 5066.53 5139.89 102.56 o 4 3 0 218.24 196.49 19.27 o 5 3 0 4816.74 4925.56 168.18 o 6 3 0 7801.92 7809.91 159.02 o 7 3 0 7543.09 7415.43 196.94 o 8 3 0 278.45 223.40 46.84 o 9 3 0 758.41 746.90 74.64 o 10 3 0 1162.09 1148.15 95.49 o 11 3 0 437.69 437.54 71.55 o 12 3 0 287.91 319.40 69.23 o -10 4 0 244.15 402.54 80.04 o -9 4 0 482.29 594.29 59.97 o -8 4 0 2223.53 2391.24 96.13 o -7 4 0 884.40 788.00 51.26 o -6 4 0 0.95 5.46 20.11 o -5 4 0 3695.53 3527.98 107.21 o -4 4 0 5686.93 5802.39 152.15 o -3 4 0 3861.90 3661.12 100.04 o -2 4 0 560.72 539.00 25.48 o -1 4 0 1148.79 1053.69 40.28 o 0 4 0 11647.13 11948.41 407.17 o 1 4 0 1384.36 1189.92 33.32 o 2 4 0 1369.36 1317.62 33.67 o 3 4 0 99.99 124.92 10.66 o 4 4 0 2833.02 2834.38 82.14 o 5 4 0 7206.27 7103.05 181.29 o 6 4 0 3617.31 3649.51 103.96 o 7 4 0 9.80 21.80 31.91 o 8 4 0 79.83 44.30 24.92 o 9 4 0 2289.28 2182.55 125.86 o 10 4 0 2521.95 2485.22 144.13 o 11 4 0 259.46 331.50 67.43 o 12 4 0 6.16 -35.00 44.27 o -10 5 0 76.06 43.50 58.17 o -9 5 0 411.22 460.11 50.20 o -8 5 0 484.14 458.63 47.23 o -7 5 0 0.56 21.03 25.57 o -6 5 0 935.51 953.18 53.59 o -5 5 0 6239.80 6342.33 172.41 o -4 5 0 7267.01 7172.91 185.30 o -3 5 0 285.52 290.53 23.57 o -2 5 0 1447.66 1376.51 67.82 o -1 5 0 3044.13 2942.89 53.18 o 0 5 0 5591.75 5333.34 198.18 o 2 5 0 183.50 194.35 13.42 o 3 5 0 1474.78 1350.82 37.65 o 4 5 0 3706.16 3859.15 84.67 o 5 5 0 2573.10 2618.13 83.53 o 6 5 0 1883.04 1676.91 253.13 o 7 5 0 2166.06 2073.95 210.40 o 8 5 0 4810.95 4559.04 142.72 o 9 5 0 837.57 878.20 59.16 o 10 5 0 88.15 97.55 43.75 o 11 5 0 54.54 -15.70 39.64 o 12 5 0 634.36 674.32 94.46 o -9 6 0 141.69 121.74 53.53 o -8 6 0 17.71 14.55 28.93 o -7 6 0 686.33 778.89 60.10 o -6 6 0 3276.94 3300.74 111.85 o -5 6 0 1082.94 1080.88 75.41 o -4 6 0 1186.62 1096.03 52.63 o -3 6 0 614.38 583.55 33.42 o -2 6 0 8967.70 9077.24 179.88 o -1 6 0 14881.44 14958.06 226.77 o 0 6 0 2353.11 2422.42 109.90 o 1 6 0 958.90 1002.22 59.97 o 2 6 0 1667.30 1537.64 42.06 o 3 6 0 5759.94 5879.53 122.37 o 4 6 0 4146.83 4294.87 117.19 o 5 6 0 885.23 861.49 44.68 o 6 6 0 23.74 17.25 21.10 o 7 6 0 119.29 107.18 26.37 o 8 6 0 1896.16 1973.51 83.96 o 9 6 0 826.36 792.27 58.55 o 10 6 0 14.23 6.18 40.41 o 11 6 0 204.90 167.81 59.97 o -8 7 0 102.44 188.91 56.11 o -7 7 0 380.87 468.17 70.52 o -6 7 0 686.10 577.55 73.35 o -5 7 0 94.31 101.74 37.06 o -4 7 0 801.15 916.95 46.36 o -3 7 0 2397.54 2275.37 76.00 o -2 7 0 5785.47 5658.22 95.15 o -1 7 0 3324.46 3315.25 76.19 o 0 7 0 143.60 180.78 19.57 o 2 7 0 13611.75 13540.04 261.82 o 3 7 0 8130.01 8412.59 170.63 o 4 7 0 725.46 676.99 30.50 o 5 7 0 107.64 129.09 19.93 o 6 7 0 2734.54 2675.40 93.23 o 7 7 0 3369.68 3190.59 109.15 o 8 7 0 710.17 767.02 54.75 o 9 7 0 9.73 13.25 27.37 o 10 7 0 399.80 458.55 51.97 o 11 7 0 445.35 487.21 80.30 o -8 8 0 258.48 370.88 77.47 o -7 8 0 439.28 496.74 75.93 o -6 8 0 84.70 55.08 41.69 o -5 8 0 18.45 41.44 37.32 o -4 8 0 531.63 539.46 67.95 o -3 8 0 2337.70 2247.67 68.00 o -2 8 0 3054.20 2926.23 65.58 o -1 8 0 2.20 10.31 11.75 o 0 8 0 1140.32 1119.84 77.47 o 2 8 0 13269.01 13991.92 305.74 o 3 8 0 1206.12 1217.89 83.36 o 4 8 0 2453.93 2500.96 67.22 o 5 8 0 2943.22 2998.93 77.32 o 6 8 0 2033.50 2047.99 80.93 o 7 8 0 1013.79 921.64 56.94 o 8 8 0 126.67 113.77 32.27 o 9 8 0 155.92 157.05 51.86 o 10 8 0 357.81 322.27 48.41 o 11 8 0 219.79 216.45 65.12 o -7 9 0 122.97 108.10 57.91 o -6 9 0 10.81 35.00 47.10 o -5 9 0 563.18 603.55 82.62 o -4 9 0 1007.56 918.06 91.37 o -3 9 0 431.49 439.86 64.34 o -2 9 0 46.49 11.58 33.20 o -1 9 0 462.37 433.94 58.94 o 1 9 0 5806.45 5781.77 196.15 o 2 9 0 1394.87 1368.29 84.68 o 3 9 0 646.91 641.01 33.63 o 4 9 0 4265.74 4429.95 105.93 o 5 9 0 5113.80 5009.05 145.91 o 6 9 0 3736.98 3678.06 120.82 o 7 9 0 24.69 28.31 25.54 o 8 9 0 580.35 530.36 50.77 o 9 9 0 848.94 820.64 63.52 o 10 9 0 446.70 508.03 58.17 o -6 10 0 309.20 273.08 75.93 o -5 10 0 556.79 770.33 98.32 o -4 10 0 935.67 947.14 102.18 o -3 10 0 237.21 215.68 59.71 o -2 10 0 253.31 257.63 58.68 o -1 10 0 1417.00 1391.12 102.95 o 0 10 0 1802.17 1711.81 110.16 o 1 10 0 1299.34 1338.65 138.21 o 2 10 0 150.54 122.86 25.69 o 3 10 0 4662.78 4709.04 112.84 o 4 10 0 3722.87 3947.01 99.84 o 5 10 0 1088.81 1035.49 58.42 o 6 10 0 15.37 41.49 26.48 o 7 10 0 673.92 714.14 107.07 o 8 10 0 2948.85 3030.78 118.67 o 9 10 0 1028.61 1048.39 73.38 o -4 11 0 24.58 7.98 49.93 o -3 11 0 126.57 151.85 54.82 o -2 11 0 1118.31 1104.40 103.47 o -1 11 0 1536.31 1518.00 116.33 o 0 11 0 735.85 788.34 83.13 o 1 11 0 102.63 103.72 42.47 o 2 11 0 723.78 787.35 52.05 o 3 11 0 1379.07 1384.07 92.40 o 4 11 0 1496.24 1419.71 68.51 o 5 11 0 94.46 109.38 44.53 o 6 11 0 1094.61 1190.62 127.79 o 7 11 0 1534.73 1664.81 84.03 o 8 11 0 1233.96 1200.69 75.18 o -2 12 0 1178.94 1337.58 124.83 o -1 12 0 259.29 287.49 66.66 o 0 12 0 5.08 54.56 45.04 o 1 12 0 314.07 304.48 61.51 o 2 12 0 1271.45 1391.37 102.95 o 3 12 0 721.16 793.08 80.69 o 4 12 0 175.11 168.07 51.99 o 5 12 0 65.96 -2.83 41.18 o 6 12 0 591.29 548.98 80.04 o 7 12 0 1068.29 1083.04 108.61 o 1 13 0 1423.35 1617.61 122.77 o 2 13 0 708.24 712.93 83.90 o 3 13 0 222.91 250.43 58.68 o -6 -12 1 266.32 287.49 68.46 o -5 -12 1 1394.23 1399.09 113.25 o -4 -12 1 1274.56 1338.35 106.81 o -3 -12 1 90.70 68.72 44.27 o -2 -12 1 104.54 164.21 50.45 o -1 -12 1 571.25 553.36 75.41 o 0 -12 1 937.38 997.59 101.15 o 1 -12 1 523.74 502.40 82.36 o 2 -12 1 20.17 30.11 49.42 o -8 -11 1 802.11 716.79 96.00 o -7 -11 1 110.23 98.06 54.05 o -6 -11 1 1462.83 1363.58 108.61 o -5 -11 1 1975.55 1958.89 126.11 o -4 -11 1 1458.74 1468.84 105.52 o -3 -11 1 76.52 110.31 28.54 o -2 -11 1 1493.22 1636.28 75.61 o -1 -11 1 1297.12 1347.10 101.15 o 0 -11 1 679.01 696.97 79.53 o 1 -11 1 119.61 186.60 53.79 o 2 -11 1 79.74 92.91 51.73 o 3 -11 1 901.36 900.04 105.27 o 4 -11 1 824.29 820.77 109.13 o -9 -10 1 8.41 -5.27 32.79 o -8 -10 1 81.08 86.08 49.42 o -7 -10 1 1384.67 1336.74 71.72 o -6 -10 1 4822.92 4946.94 353.89 o -5 -10 1 1842.31 1975.99 184.80 o -4 -10 1 14.13 32.69 32.17 o -3 -10 1 1183.46 1282.18 94.07 o -2 -10 1 3732.95 3656.51 119.74 o -1 -10 1 2682.14 2724.41 102.56 o 0 -10 1 183.99 214.16 32.17 o 1 -10 1 618.43 762.60 82.87 o 2 -10 1 1390.19 1163.08 100.63 o 3 -10 1 460.17 518.87 78.50 o 4 -10 1 192.23 193.03 58.94 o 5 -10 1 75.05 92.91 53.79 o 6 -10 1 327.95 378.34 85.45 o -10 -9 1 92.58 101.70 40.85 o -9 -9 1 94.07 117.62 37.04 o -8 -9 1 1547.88 1590.24 146.45 o -7 -9 1 1512.31 1373.52 70.25 o -6 -9 1 1154.04 1037.11 57.60 o -5 -9 1 38.46 45.00 23.34 o -4 -9 1 1225.18 1240.48 48.85 o -3 -9 1 5609.00 5405.00 154.49 o -2 -9 1 5567.31 5770.95 128.20 o -1 -9 1 2024.71 1979.95 75.42 o 0 -9 1 201.06 206.71 27.94 o 2 -9 1 2601.90 2669.76 147.73 o 3 -9 1 638.46 642.92 78.50 o 4 -9 1 32.40 49.67 44.78 o 5 -9 1 182.03 238.33 64.86 o 6 -9 1 291.19 303.45 70.26 o 7 -9 1 163.01 118.39 58.42 o -10 -8 1 49.06 42.45 34.06 o -9 -8 1 343.97 331.02 45.13 o -8 -8 1 706.79 651.38 53.71 o -7 -8 1 719.48 804.60 88.41 o -6 -8 1 131.29 129.04 26.93 o -5 -8 1 2003.33 1944.19 75.13 o -4 -8 1 2311.51 2363.88 65.16 o -3 -8 1 4024.93 3881.52 98.51 o -2 -8 1 2143.58 1961.32 55.32 o -1 -8 1 144.25 143.76 17.64 o 0 -8 1 6171.69 6159.62 131.04 o 1 -8 1 6573.66 5924.02 243.22 o 2 -8 1 2007.45 2012.23 158.93 o 3 -8 1 42.20 61.00 41.18 o 4 -8 1 243.77 316.83 61.77 o 5 -8 1 1319.26 1451.08 111.70 o 6 -8 1 361.64 569.57 80.82 o 7 -8 1 41.93 55.08 45.30 o 8 -8 1 32.05 76.18 52.76 o -11 -7 1 26.87 -33.46 39.89 o -10 -7 1 464.74 498.02 54.47 o -9 -7 1 1730.11 1570.31 78.99 o -8 -7 1 1073.83 1130.51 64.82 o -7 -7 1 14.17 15.88 22.92 o -6 -7 1 628.29 670.01 45.17 o -5 -7 1 2840.92 2670.48 96.90 o -4 -7 1 4422.34 4320.25 98.18 o -3 -7 1 1220.18 1185.34 39.61 o -2 -7 1 145.78 135.32 20.65 o -1 -7 1 5834.15 5778.25 121.41 o 0 -7 1 9946.45 10133.93 199.72 o 1 -7 1 4116.50 3834.77 258.70 o 2 -7 1 125.45 143.58 15.35 o 3 -7 1 1791.04 1728.85 43.28 o 4 -7 1 2896.18 2814.92 150.31 o 5 -7 1 949.72 926.04 86.22 o 6 -7 1 710.78 791.94 85.19 o 7 -7 1 20.96 11.84 40.92 o 8 -7 1 310.35 415.40 73.09 o 9 -7 1 155.77 193.80 62.54 o -11 -6 1 445.14 526.59 82.87 o -10 -6 1 1122.89 1211.19 81.07 o -9 -6 1 327.86 356.73 60.23 o -8 -6 1 13.96 20.93 24.15 o -7 -6 1 745.08 733.13 49.14 o -6 -6 1 2581.24 2355.67 150.95 o -5 -6 1 1230.42 1123.11 52.57 o -4 -6 1 358.83 389.66 27.78 o -3 -6 1 186.95 165.05 15.59 o -1 -6 1 10959.64 10997.94 212.56 o 0 -6 1 7447.76 7690.64 153.13 o 1 -6 1 24.15 19.25 9.50 o 2 -6 1 1872.15 1972.00 39.79 o 3 -6 1 4375.25 4281.88 117.37 o 4 -6 1 10178.30 9579.29 242.96 o 5 -6 1 596.00 686.39 42.23 o 6 -6 1 7.95 12.51 32.43 o 7 -6 1 594.94 643.70 77.21 o 8 -6 1 906.32 1033.36 97.03 o 9 -6 1 435.47 541.78 76.70 o -11 -5 1 873.26 1033.36 102.44 o -10 -5 1 1458.74 1573.59 116.33 o -9 -5 1 489.88 481.18 48.08 o -8 -5 1 768.09 698.82 62.41 o -7 -5 1 1947.07 1889.88 118.52 o -6 -5 1 4514.15 3988.45 527.36 o -5 -5 1 3845.18 3780.83 110.65 o -4 -5 1 478.21 488.27 21.77 o -3 -5 1 7972.82 7882.74 172.39 o -2 -5 1 2364.98 2155.37 51.51 o -1 -5 1 1547.98 1325.30 35.84 o 0 -5 1 1203.25 1176.57 37.10 o 1 -5 1 5536.89 5793.91 119.78 o 2 -5 1 9229.26 9258.70 221.19 o 3 -5 1 2599.26 2555.92 120.07 o 4 -5 1 688.62 683.42 37.09 o 5 -5 1 17.39 10.25 41.05 o 6 -5 1 3091.64 3161.01 137.95 o 7 -5 1 1567.13 1512.96 101.15 o 8 -5 1 652.49 780.77 57.78 o 9 -5 1 12.79 -10.51 28.72 o 10 -5 1 19.62 40.15 41.95 o -11 -4 1 215.65 169.87 56.88 o -10 -4 1 3.40 56.11 42.47 o -9 -4 1 397.60 433.55 44.77 o -8 -4 1 2086.69 2040.64 176.95 o -7 -4 1 6871.18 6171.06 394.30 o -6 -4 1 4782.17 4793.19 136.68 o -5 -4 1 3.41 7.77 15.61 o -4 -4 1 5290.34 5369.51 208.99 o -3 -4 1 13265.52 13564.26 257.11 o -2 -4 1 11064.41 11254.79 213.90 o -1 -4 1 876.00 986.82 27.32 o 0 -4 1 2144.39 2142.58 47.87 o 1 -4 1 3852.07 3902.87 83.00 o 2 -4 1 4321.93 4244.09 107.84 o 3 -4 1 5102.49 5150.64 131.70 o 4 -4 1 148.37 168.60 20.66 o 5 -4 1 2374.73 2367.47 158.80 o 6 -4 1 4979.49 4607.65 136.53 o 7 -4 1 2190.68 2239.24 86.81 o 8 -4 1 24.40 95.77 44.53 o 9 -4 1 240.16 287.12 41.30 o 10 -4 1 550.16 549.61 54.85 o -12 -3 1 59.82 84.93 53.79 o -11 -3 1 33.14 68.46 43.24 o -10 -3 1 354.48 341.54 65.37 o -9 -3 1 1387.58 1306.70 96.00 o -8 -3 1 1760.95 1788.90 77.62 o -7 -3 1 1337.38 1245.10 82.10 o -6 -3 1 165.28 168.83 24.84 o -5 -3 1 7028.29 6877.54 175.71 o -4 -3 1 26816.09 26661.64 601.27 o -3 -3 1 7518.62 7643.82 148.56 o -2 -3 1 1236.76 1283.09 45.09 o -1 -3 1 1193.60 1103.89 34.85 o 0 -3 1 29516.49 29420.45 537.74 o 1 -3 1 13306.93 12734.69 433.16 o 2 -3 1 264.13 250.24 26.64 o 3 -3 1 214.69 209.33 17.63 o 4 -3 1 1084.45 1051.09 42.94 o 5 -3 1 4641.56 4750.40 169.61 o 6 -3 1 1462.03 1478.16 63.06 o 7 -3 1 3.36 2.66 21.38 o 8 -3 1 558.88 482.19 61.64 o 9 -3 1 894.59 939.32 98.06 o 10 -3 1 592.65 645.76 82.62 o 11 -3 1 130.88 189.43 62.80 o -12 -2 1 3.20 29.34 45.30 o -11 -2 1 75.31 80.82 45.56 o -10 -2 1 209.85 96.00 44.01 o -9 -2 1 560.55 617.96 72.84 o -8 -2 1 781.34 669.69 69.75 o -7 -2 1 24.98 33.13 22.08 o -6 -2 1 4017.16 4078.07 118.29 o -5 -2 1 9702.85 10233.66 312.84 o -4 -2 1 15277.20 15488.49 357.68 o -3 -2 1 844.47 914.90 35.32 o -2 -2 1 2492.38 2433.58 51.32 o 0 -2 1 26342.41 24582.19 547.12 o 1 -2 1 3163.94 3127.87 113.37 o 2 -2 1 20.67 8.85 7.01 o 3 -2 1 7067.77 7323.86 176.61 o 4 -2 1 12410.74 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