# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_shelxl _shelx_title ' Template texray.inf' _shelx_refln_list_code 4 _shelx_F_calc_maximum 523.97 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7104 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.3711 _cell_length_b 6.3641 _cell_length_c 14.5826 _cell_angle_alpha 90.000 _cell_angle_beta 95.535 _cell_angle_gamma 90.000 _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 9034.69 7399.68 485.21 o 4 0 0 17376.65 15374.90 1008.46 o 6 0 0 73871.18 75865.08 4967.31 o 8 0 0 32007.69 31642.62 2070.65 o 10 0 0 1723.10 1605.16 185.21 o 12 0 0 12490.24 12405.62 1297.86 o 14 0 0 18548.23 16931.19 1771.31 o 18 0 0 664.05 527.69 164.48 o 1 1 0 83316.94 77679.16 3905.02 o 2 1 0 5418.18 4866.07 285.76 o 3 1 0 246.95 248.44 21.41 o 4 1 0 798.14 652.32 53.36 o 6 1 0 3403.30 3033.11 223.69 o 7 1 0 38353.42 37640.15 2744.74 o 8 1 0 2290.09 2400.32 184.45 o 9 1 0 4660.37 4284.53 242.79 o 10 1 0 600.31 592.99 47.16 o 11 1 0 1477.89 1434.76 93.78 o 12 1 0 80.93 114.07 31.15 o 13 1 0 18155.21 16469.77 1213.73 o 14 1 0 265.41 447.20 130.19 o 15 1 0 9174.64 9105.88 678.81 o 16 1 0 265.14 339.17 82.37 o 17 1 0 10.21 -11.49 143.87 o 18 1 0 25.48 6.85 123.32 o 1 2 0 2440.31 2176.35 112.60 o 2 2 0 10641.89 9860.56 498.30 o 3 2 0 19710.99 18591.07 1089.07 o 4 2 0 2923.61 2738.21 141.72 o 5 2 0 242.58 182.42 21.40 o 6 2 0 24941.19 24182.26 1419.84 o 7 2 0 935.90 949.54 63.34 o 8 2 0 20193.67 19991.02 1181.12 o 9 2 0 2484.58 2319.07 145.26 o 10 2 0 211.21 317.82 44.23 o 11 2 0 138.78 162.25 31.15 o 12 2 0 15335.61 14494.44 711.15 o 13 2 0 295.26 380.29 109.64 o 14 2 0 12100.02 11032.74 811.38 o 15 2 0 39.93 -23.98 58.13 o 16 2 0 622.39 567.24 116.50 o 17 2 0 566.68 582.57 106.61 o 18 2 0 1733.99 1585.03 176.91 o 1 3 0 30396.99 29689.22 1495.40 o 2 3 0 12617.34 12719.74 643.68 o 3 3 0 6944.58 7258.20 328.18 o 4 3 0 17070.40 16768.02 986.95 o 5 3 0 11760.58 12540.00 635.71 o 6 3 0 2486.29 2600.09 137.24 o 7 3 0 38587.55 42133.59 2128.25 o 8 3 0 4405.92 4448.86 269.64 o 9 3 0 15241.86 16113.16 953.17 o 10 3 0 5764.56 5686.43 345.22 o 11 3 0 1706.73 1843.06 150.09 o 12 3 0 2223.47 2091.44 172.14 o 13 3 0 19773.16 18702.22 1357.68 o 14 3 0 22.34 69.65 68.51 o 15 3 0 8094.63 7885.82 590.50 o 16 3 0 1422.96 1240.86 205.67 o 17 3 0 23.96 13.70 130.17 o 0 4 0 17892.51 17986.61 1787.53 o 1 4 0 1490.80 1484.93 85.54 o 2 4 0 15298.37 16449.30 832.94 o 3 4 0 5097.02 5247.03 241.75 o 4 4 0 649.28 733.81 66.29 o 5 4 0 5758.53 5201.89 382.81 o 6 4 0 14248.11 13835.26 820.04 o 7 4 0 97.21 101.33 24.31 o 8 4 0 22146.88 23956.08 1214.23 o 9 4 0 7683.21 8323.25 702.04 o 10 4 0 2767.33 2791.36 227.90 o 11 4 0 4387.62 4959.53 590.60 o 12 4 0 7104.86 7108.51 687.63 o 13 4 0 35.58 -60.77 60.77 o 14 4 0 11108.48 11556.09 1060.64 o 15 4 0 2805.86 3280.24 356.72 o 16 4 0 2189.48 2180.24 218.05 o 1 5 0 8286.72 8571.18 442.61 o 2 5 0 2764.27 2841.79 156.02 o 3 5 0 116.46 112.20 24.70 o 4 5 0 4925.17 5118.53 269.75 o 5 5 0 2960.10 3066.34 194.10 o 6 5 0 1138.40 1136.28 85.92 o 7 5 0 8123.68 8101.63 491.49 o 8 5 0 818.41 738.95 93.70 o 9 5 0 1848.30 1774.43 165.99 o 10 5 0 9857.08 10598.33 783.93 o 11 5 0 768.30 841.18 113.61 o 12 5 0 1583.21 1991.40 315.39 o 13 5 0 3752.11 3769.93 744.65 o 14 5 0 1351.30 1350.52 164.67 o 15 5 0 2986.25 3114.94 329.28 o 0 6 0 10282.68 10808.82 789.38 o 1 6 0 1664.70 1782.77 109.08 o 2 6 0 1034.36 1094.75 74.91 o 3 6 0 13507.95 14386.64 735.09 o 4 6 0 530.75 511.21 51.44 o 5 6 0 8099.97 7660.84 466.18 o 6 6 0 5117.19 5285.60 407.97 o 7 6 0 8.97 -71.67 102.77 o 8 6 0 1524.44 1629.72 162.92 o 9 6 0 5405.94 5504.61 429.86 o 10 6 0 12.09 -43.98 72.20 o 11 6 0 8845.82 9061.77 1224.53 o 12 6 0 806.94 833.89 128.44 o 13 6 0 1089.80 900.44 141.45 o 1 7 0 5002.89 5081.02 276.39 o 2 7 0 9223.45 9339.74 489.57 o 3 7 0 211.33 246.05 45.65 o 4 7 0 8608.04 9102.77 678.71 o 5 7 0 2283.95 2144.13 195.30 o 6 7 0 362.35 319.31 85.65 o 7 7 0 3023.44 2744.18 244.10 o 8 7 0 1214.72 1340.59 156.46 o 9 7 0 557.94 626.89 114.04 o 10 7 0 7192.94 7948.52 776.66 o 11 7 0 79.50 298.25 116.47 o 0 8 0 2320.44 2332.31 211.90 o 1 8 0 1121.76 1265.16 98.80 o 2 8 0 307.41 377.07 78.04 o 3 8 0 7225.20 7390.13 464.30 o 4 8 0 24.52 225.56 87.15 o 5 8 0 719.36 712.04 118.56 o 6 8 0 762.41 773.06 274.14 o 7 8 0 544.89 493.33 137.06 o 8 8 0 778.08 938.71 209.03 o -15 0 1 321.58 212.42 95.93 o -13 0 1 9023.24 8622.01 915.92 o -11 0 1 20878.10 17385.62 1805.94 o -9 0 1 1523.67 1365.04 102.18 o -7 0 1 29758.08 28810.03 1892.62 o -5 0 1 58113.23 56487.62 5817.29 o -3 0 1 6086.07 4619.27 479.29 o 1 0 1 79158.52 78988.77 7877.86 o 3 0 1 25547.65 22331.24 2296.68 o 5 0 1 3588.33 3180.68 330.46 o 7 0 1 24239.59 21471.62 2216.61 o 9 0 1 37967.52 36592.66 3773.53 o 11 0 1 3316.41 3158.38 343.30 o 13 0 1 2694.50 2531.93 288.19 o 17 0 1 10343.94 9616.35 1018.77 o -18 1 1 7912.05 6819.27 534.68 o -17 1 1 11.54 142.31 174.70 o -16 1 1 1507.73 1522.05 219.39 o -15 1 1 737.32 649.94 94.41 o -14 1 1 4692.65 4698.93 369.10 o -13 1 1 2351.69 1933.40 126.16 o -12 1 1 25678.98 24413.84 1359.09 o -11 1 1 5.35 41.11 30.68 o -10 1 1 21074.42 19430.40 1084.06 o -9 1 1 2595.65 2507.26 194.17 o -8 1 1 4078.55 3856.27 289.24 o -7 1 1 5043.12 4176.49 382.11 o -6 1 1 47164.98 43658.54 3175.93 o -5 1 1 1140.14 997.74 78.90 o -4 1 1 68256.38 62794.79 4563.06 o -3 1 1 4065.64 3266.51 239.20 o -2 1 1 529.49 573.17 42.57 o -1 1 1 174.52 274.59 14.53 o 0 1 1 49165.35 46400.35 2079.81 o 1 1 1 7893.02 6881.85 398.54 o 2 1 1 76948.59 79284.20 4653.63 o 3 1 1 15.11 34.98 9.52 o 4 1 1 13461.53 12067.42 864.40 o 5 1 1 34.73 52.73 7.91 o 6 1 1 5959.38 5582.19 409.57 o 7 1 1 11.20 6.85 9.97 o 8 1 1 31041.65 30920.85 1712.53 o 9 1 1 1446.59 1445.61 88.75 o 10 1 1 23327.09 23289.03 1291.44 o 11 1 1 966.45 953.03 85.67 o 12 1 1 36.15 62.28 30.14 o 13 1 1 791.41 609.89 60.59 o 14 1 1 11663.51 10215.10 750.45 o 15 1 1 387.24 398.27 78.80 o 16 1 1 13339.40 12243.32 904.11 o 17 1 1 27.78 61.66 109.62 o 18 1 1 1231.09 1204.14 159.07 o -18 2 1 5.85 -58.88 92.49 o -17 2 1 7531.19 6700.18 517.54 o -16 2 1 213.21 253.72 79.83 o -15 2 1 685.35 436.54 79.85 o -14 2 1 682.31 653.67 113.08 o -13 2 1 17352.76 16043.53 791.80 o -12 2 1 2185.67 1979.61 167.30 o -11 2 1 26107.45 26967.84 1976.67 o -10 2 1 2752.70 2830.15 220.79 o -9 2 1 2626.46 2501.05 346.65 o -8 2 1 6079.39 6323.36 469.74 o -7 2 1 11902.04 11280.33 827.25 o -6 2 1 430.10 404.50 38.77 o -5 2 1 68237.53 73548.86 3710.47 o -4 2 1 3267.97 3001.21 155.54 o -3 2 1 20545.11 19955.61 1004.23 o -2 2 1 14448.93 13304.77 769.93 o -1 2 1 681.49 625.80 45.45 o 0 2 1 521.46 418.35 22.55 o 1 2 1 43861.22 43147.75 2169.78 o 2 2 1 1555.30 1521.28 71.22 o 3 2 1 57264.74 61242.54 3087.20 o 4 2 1 7403.53 7631.01 449.39 o 5 2 1 2955.60 2835.07 170.53 o 6 2 1 867.27 818.56 54.00 o 7 2 1 20009.09 21105.45 1517.11 o 8 2 1 5.10 8.89 14.82 o 9 2 1 25643.82 26370.23 1556.92 o 10 2 1 284.68 291.47 27.81 o 11 2 1 5619.35 5314.54 267.03 o 12 2 1 3565.75 3668.57 281.43 o 13 2 1 2432.86 2397.28 196.42 o 14 2 1 948.63 925.18 99.27 o 15 2 1 10206.90 9174.09 681.40 o 16 2 1 113.75 113.05 72.67 o 17 2 1 2922.90 2853.64 294.98 o 18 2 1 3357.16 2716.98 349.91 o -17 3 1 202.62 -89.07 123.33 o -16 3 1 225.15 171.30 123.33 o -15 3 1 972.15 863.64 157.65 o -14 3 1 4535.59 4278.33 334.60 o -13 3 1 647.26 767.88 88.77 o -12 3 1 15783.05 15109.96 1098.99 o -11 3 1 275.99 306.10 65.69 o -10 3 1 2846.14 2886.46 182.01 o -9 3 1 3908.26 4179.04 247.65 o -8 3 1 4590.07 4614.22 241.31 o -7 3 1 2745.62 3007.04 183.30 o -6 3 1 16172.13 16877.87 856.12 o -5 3 1 1666.51 1961.45 132.45 o -4 3 1 15613.93 15714.35 925.51 o -3 3 1 9123.52 8855.10 400.61 o -2 3 1 842.02 823.34 65.10 o -1 3 1 2128.44 2055.90 109.88 o 0 3 1 10794.98 9681.30 490.30 o 1 3 1 17.66 20.33 9.45 o 2 3 1 55629.45 61502.44 2753.07 o 3 3 1 7024.65 7352.91 373.28 o 4 3 1 6382.81 6013.12 308.36 o 5 3 1 9047.89 9668.45 490.96 o 6 3 1 4474.39 4475.97 232.01 o 7 3 1 521.33 558.56 43.53 o 8 3 1 38891.66 41366.80 2435.51 o 9 3 1 1432.01 1318.35 89.68 o 10 3 1 8649.40 8286.71 605.99 o 11 3 1 5544.84 5413.92 400.76 o 12 3 1 179.15 149.76 50.70 o 13 3 1 3212.85 3042.96 242.48 o 14 3 1 10565.34 10038.50 742.35 o 15 3 1 2.72 -29.87 60.41 o 16 3 1 4726.89 3690.41 303.17 o 17 3 1 3419.36 2888.64 370.51 o -16 4 1 3184.02 3130.10 278.92 o -15 4 1 734.50 866.51 198.75 o -14 4 1 4968.16 5115.84 436.08 o -13 4 1 7780.86 8124.44 711.83 o -12 4 1 82.76 130.65 116.47 o -11 4 1 6322.15 6050.83 646.22 o -10 4 1 3936.51 3917.70 252.32 o -9 4 1 118.20 156.15 37.97 o -8 4 1 10599.09 11482.40 682.06 o -7 4 1 8591.91 8655.53 518.45 o -6 4 1 594.98 681.35 71.74 o -5 4 1 14938.54 13871.27 818.17 o -4 4 1 101.78 110.49 19.53 o -3 4 1 2350.68 2185.77 120.05 o -2 4 1 8955.83 9129.18 465.73 o -1 4 1 713.74 637.73 37.73 o 0 4 1 11452.46 12066.88 705.27 o 1 4 1 26833.51 29740.38 1498.04 o 2 4 1 177.55 175.61 20.31 o 3 4 1 26443.73 29105.84 1460.13 o 4 4 1 7451.03 8113.28 413.32 o 5 4 1 49.31 46.05 32.63 o 6 4 1 9164.84 9616.90 488.49 o 7 4 1 25593.38 28701.06 1449.16 o 8 4 1 798.03 796.99 66.52 o 9 4 1 12019.07 12328.48 726.16 o 10 4 1 4301.92 4026.53 252.05 o 11 4 1 1716.40 1812.85 164.65 o 12 4 1 2940.50 2714.58 234.98 o 13 4 1 3262.72 3255.84 273.86 o 14 4 1 365.61 324.94 123.34 o 15 4 1 8904.00 7910.70 866.74 o 16 4 1 496.25 697.20 129.76 o -15 5 1 7387.49 7143.76 558.92 o -14 5 1 1318.15 1378.13 165.92 o -13 5 1 2318.12 2623.68 241.91 o -12 5 1 8079.06 8461.44 873.50 o -11 5 1 1268.91 1352.86 315.35 o -10 5 1 5377.50 5377.30 446.58 o -9 5 1 8406.09 9045.02 671.54 o -8 5 1 1025.45 1175.75 131.66 o -7 5 1 6587.19 6392.41 390.45 o -6 5 1 10463.12 9889.70 593.05 o -5 5 1 5.53 26.99 26.14 o -4 5 1 8538.53 8940.18 466.76 o -3 5 1 1754.66 1767.64 105.10 o -2 5 1 2961.61 2727.38 150.91 o -1 5 1 17715.96 18787.09 952.10 o 0 5 1 5929.11 5604.61 259.62 o 1 5 1 5495.53 5747.24 300.86 o 2 5 1 17472.75 18646.12 944.95 o 3 5 1 1032.99 1157.42 74.48 o 4 5 1 2798.52 2724.34 175.47 o 5 5 1 20951.39 21826.84 1288.49 o 6 5 1 265.48 393.88 71.95 o 7 5 1 4247.34 4005.95 313.22 o 8 5 1 7032.11 6759.23 508.23 o 9 5 1 1043.87 1206.30 301.62 o 10 5 1 3687.60 3901.07 312.81 o 11 5 1 5993.78 6540.70 618.45 o 12 5 1 412.69 520.26 98.68 o 13 5 1 1669.31 1736.24 353.11 o 14 5 1 1088.23 1138.49 153.06 o 15 5 1 2.29 -44.45 97.12 o -13 6 1 1848.01 1814.65 270.84 o -12 6 1 140.09 124.16 97.12 o -11 6 1 3428.28 3451.36 295.51 o -10 6 1 2780.66 2973.55 261.41 o -9 6 1 1234.26 1520.20 205.66 o -8 6 1 4284.19 4388.86 453.16 o -7 6 1 3382.36 3162.14 261.53 o -6 6 1 500.78 587.71 86.00 o -5 6 1 9248.02 8472.97 514.18 o -4 6 1 2201.27 2317.01 135.61 o -3 6 1 2325.39 2366.82 137.60 o -2 6 1 7472.96 7868.59 409.39 o -1 6 1 1017.61 1031.49 73.75 o 0 6 1 5265.20 5338.19 285.20 o 1 6 1 5188.05 5673.80 301.50 o 2 6 1 667.64 738.63 60.38 o 3 6 1 3848.63 3938.74 216.96 o 4 6 1 12007.56 12109.01 722.01 o 5 6 1 23.84 -12.72 49.33 o 6 6 1 8162.95 7952.71 596.04 o 7 6 1 465.18 390.34 77.24 o 8 6 1 37.44 59.70 65.77 o 9 6 1 2128.75 1924.74 185.53 o 10 6 1 5575.06 5839.51 456.52 o 11 6 1 2278.12 1883.14 192.35 o 12 6 1 6073.59 6506.41 796.91 o 13 6 1 182.45 117.95 100.37 o -11 7 1 350.49 225.03 103.65 o -10 7 1 531.49 399.74 105.12 o -9 7 1 4496.05 4822.77 395.08 o -8 7 1 550.69 558.22 105.13 o -7 7 1 4992.90 4617.85 373.54 o -6 7 1 3239.53 3259.74 397.99 o -5 7 1 26.76 56.70 67.17 o -4 7 1 1758.62 2012.17 129.53 o -3 7 1 7812.82 8057.30 474.56 o -2 7 1 598.69 646.31 78.15 o -1 7 1 7759.33 8251.59 434.20 o 0 7 1 4012.27 4054.86 224.63 o 1 7 1 79.15 106.54 39.56 o 2 7 1 1589.20 1734.56 114.08 o 3 7 1 3610.71 3753.60 251.90 o 4 7 1 86.31 172.39 69.51 o 5 7 1 7404.88 7115.57 739.19 o 6 7 1 1021.14 1104.12 133.39 o 7 7 1 1460.85 1383.47 239.96 o 8 7 1 698.51 942.76 243.29 o 9 7 1 560.89 450.04 157.62 o 10 7 1 2307.12 2112.71 215.65 o 11 7 1 4318.92 4019.84 350.66 o -8 8 1 7645.53 7285.19 575.83 o -7 8 1 542.09 606.93 121.57 o -6 8 1 3611.39 3921.57 333.86 o -5 8 1 814.31 760.22 133.65 o -4 8 1 1516.66 1454.97 163.02 o -3 8 1 12.14 -34.49 63.14 o -2 8 1 10029.56 10166.27 534.28 o -1 8 1 238.81 359.50 95.93 o 0 8 1 3466.20 3713.65 255.55 o 1 8 1 539.29 499.62 122.91 o 2 8 1 251.06 290.34 73.34 o 3 8 1 572.77 716.43 111.53 o 4 8 1 2816.90 2775.25 250.98 o 5 8 1 5.92 67.14 113.04 o 6 8 1 2890.88 3065.60 279.34 o 7 8 1 120.06 83.76 215.82 o 8 8 1 638.76 491.34 161.05 o -16 0 2 11163.05 9478.00 1019.44 o -14 0 2 3612.19 3212.57 370.68 o -12 0 2 4022.27 3831.88 270.51 o -10 0 2 49972.57 50335.31 3312.42 o -8 0 2 19979.28 18522.47 1215.53 o -6 0 2 10489.30 9984.98 1033.17 o -4 0 2 57114.86 46419.42 4782.43 o 0 0 2 62.09 445.85 33.92 o 2 0 2 25294.69 23879.65 1707.64 o 4 0 2 34276.55 33691.53 2416.43 o 6 0 2 15195.00 15071.88 1553.16 o 8 0 2 8904.35 8677.22 897.41 o 10 0 2 39447.16 39458.34 4068.31 o 12 0 2 3956.32 3687.78 398.31 o 14 0 2 402.20 356.33 95.94 o 16 0 2 12676.54 10028.42 1047.64 o 18 0 2 7185.05 6707.71 742.25 o -18 1 2 20.44 -92.05 92.05 o -17 1 2 10140.61 7536.91 832.85 o -16 1 2 12.09 29.23 75.36 o -15 1 2 6394.30 5117.03 405.80 o -14 1 2 666.95 567.42 63.50 o -13 1 2 3367.87 2908.53 183.79 o -12 1 2 2211.38 1956.69 145.18 o -11 1 2 17905.42 15054.95 1127.40 o -10 1 2 1330.11 1247.80 109.02 o -9 1 2 38915.06 40673.84 2971.12 o -8 1 2 3232.28 2904.25 218.61 o -7 1 2 171.15 191.56 27.39 o -6 1 2 10635.28 10932.42 604.55 o -5 1 2 56713.46 54293.59 2980.33 o -4 1 2 3456.04 2844.95 138.70 o -3 1 2 61083.61 56447.54 3118.18 o -2 1 2 5175.81 4344.78 251.72 o -1 1 2 2400.11 1990.55 82.95 o 0 1 2 6170.34 5120.36 231.36 o 1 1 2 4676.97 3976.70 230.48 o 2 1 2 2995.54 2694.24 194.75 o 3 1 2 61295.10 61711.64 3626.31 o 4 1 2 116.51 132.84 8.97 o 5 1 2 41071.16 41657.43 2013.31 o 6 1 2 5759.55 6026.78 294.31 o 7 1 2 260.09 254.01 17.67 o 8 1 2 3091.68 2803.23 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