# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 9Tdv2_0m in P1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 223.14 _exptl_crystal_F_000 596.00 _reflns_d_resolution_high 0.7489 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4020 _cell_length_b 10.0770 _cell_length_c 13.4950 _cell_angle_alpha 97.433 _cell_angle_beta 103.141 _cell_angle_gamma 90.686 _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 10576.83 10578.46 191.37 o 3 0 0 7584.04 7300.10 154.39 o 4 0 0 5237.88 5058.81 148.57 o 5 0 0 208.98 180.03 22.60 o 6 0 0 1938.98 1973.19 79.74 o 7 0 0 1670.00 1665.86 76.17 o 8 0 0 47.86 35.79 25.89 o 9 0 0 78.50 107.86 35.58 o 10 0 0 42.75 27.85 35.67 o -10 1 0 2754.65 2998.32 186.00 o -9 1 0 3372.64 3570.84 176.81 o -8 1 0 4461.44 4490.49 199.64 o -7 1 0 5878.57 5973.53 171.73 o -6 1 0 3853.98 3640.22 101.23 o -5 1 0 7325.33 7296.28 176.54 o -4 1 0 4133.21 4020.63 102.75 o -3 1 0 4025.49 4207.89 81.01 o -2 1 0 1600.70 1678.54 32.62 o -1 1 0 3671.84 2136.81 205.74 o 0 1 0 0.40 -1.11 0.56 o 1 1 0 8152.86 7374.39 285.01 o 2 1 0 44.24 50.01 4.86 o 3 1 0 3102.78 3172.67 66.41 o 4 1 0 3121.18 2963.46 81.53 o 5 1 0 5236.45 5138.14 135.90 o 6 1 0 2230.68 2386.27 77.29 o 7 1 0 5159.19 5106.86 197.05 o 8 1 0 3897.92 4216.03 181.92 o 9 1 0 2974.40 2939.02 147.58 o 10 1 0 1978.94 2118.89 114.73 o -10 2 0 375.99 347.51 63.29 o -9 2 0 52.40 58.17 36.96 o -8 2 0 59.56 42.62 29.17 o -7 2 0 748.14 825.52 74.62 o -6 2 0 3475.92 3513.60 122.55 o -5 2 0 3453.38 3478.15 90.50 o -4 2 0 8021.89 7812.64 170.76 o -3 2 0 18929.17 18558.69 402.56 o -2 2 0 8311.45 9055.17 185.55 o -1 2 0 7010.57 7417.21 118.88 o 0 2 0 29615.82 35346.60 962.42 o 1 2 0 17806.28 18005.60 389.82 o 2 2 0 3129.50 3114.52 68.29 o 3 2 0 6974.29 6974.57 156.65 o 4 2 0 5883.47 5519.85 137.90 o 5 2 0 1770.99 1795.58 56.73 o 6 2 0 2970.02 2977.90 88.32 o 7 2 0 511.16 465.76 49.81 o 8 2 0 78.18 70.68 29.91 o 9 2 0 0.81 7.52 29.23 o 10 2 0 35.33 32.27 38.50 o -10 3 0 3369.20 3385.45 181.50 o -9 3 0 2247.45 2404.34 141.52 o -8 3 0 2360.27 2534.84 184.87 o -7 3 0 3183.93 3024.80 110.81 o -6 3 0 1459.17 1561.18 69.98 o -5 3 0 403.53 353.85 31.38 o -4 3 0 5919.40 5913.31 147.73 o -3 3 0 3553.33 3507.44 80.00 o -2 3 0 1145.60 1261.53 31.31 o -1 3 0 2096.47 2334.27 51.32 o 0 3 0 936.91 1172.23 29.81 o 1 3 0 5209.05 5538.30 119.69 o 2 3 0 2969.15 2966.70 85.41 o 3 3 0 2833.75 2725.95 67.74 o 4 3 0 7017.37 6673.01 186.27 o 5 3 0 5603.29 5652.32 184.25 o 6 3 0 3279.66 3303.05 111.91 o 7 3 0 4336.64 4110.57 210.02 o 8 3 0 4377.09 4611.25 221.66 o 9 3 0 2194.27 1965.60 115.96 o 10 3 0 2613.77 2658.26 147.85 o -10 4 0 10.60 28.51 41.71 o -9 4 0 164.65 81.89 39.42 o -8 4 0 69.01 98.45 34.23 o -7 4 0 790.94 795.99 57.05 o -6 4 0 2026.34 2188.86 112.07 o -5 4 0 4281.64 4037.00 127.73 o -4 4 0 5862.52 5634.89 160.75 o -3 4 0 20375.00 21077.92 403.25 o -2 4 0 19045.35 18764.97 358.79 o -1 4 0 7931.25 7980.27 146.20 o 0 4 0 13343.60 15931.68 261.13 o 1 4 0 29053.04 30227.31 659.02 o 2 4 0 5108.71 5136.37 126.05 o 3 4 0 7563.11 7470.79 206.10 o 4 4 0 628.57 605.83 29.80 o 5 4 0 965.99 887.88 43.33 o 6 4 0 350.30 317.74 35.56 o 7 4 0 1166.76 1137.70 73.94 o 8 4 0 31.59 38.07 28.70 o 9 4 0 45.79 25.43 31.36 o 10 4 0 8.06 49.66 41.02 o -10 5 0 1723.82 2034.58 131.93 o -9 5 0 1627.51 1780.03 115.72 o -8 5 0 2121.05 2066.80 128.40 o -7 5 0 3865.97 4032.88 141.40 o -6 5 0 2495.81 2563.64 98.76 o -5 5 0 3504.08 3663.31 136.58 o -4 5 0 5227.03 5177.43 137.99 o -3 5 0 2868.17 2789.56 70.18 o -2 5 0 55.35 46.75 11.87 o -1 5 0 0.08 -5.31 5.86 o 0 5 0 107.18 142.27 9.68 o 1 5 0 5364.97 5931.17 153.82 o 2 5 0 2859.79 2741.41 89.19 o 3 5 0 3966.84 3962.09 132.24 o 4 5 0 7669.24 7445.54 191.82 o 5 5 0 3091.80 3048.49 93.71 o 6 5 0 5424.06 5273.08 163.04 o 7 5 0 3810.77 3589.04 150.50 o 8 5 0 4311.67 4493.99 255.83 o 9 5 0 1407.40 1236.61 91.79 o -9 6 0 310.06 250.98 64.79 o -8 6 0 715.81 832.45 91.57 o -7 6 0 933.27 1168.25 112.01 o -6 6 0 2666.30 3079.30 223.54 o -5 6 0 4738.97 4827.52 171.78 o -4 6 0 3300.73 3166.91 95.30 o -3 6 0 6655.25 6478.22 166.87 o -2 6 0 12928.44 12151.25 358.19 o -1 6 0 8067.63 8335.58 178.25 o 0 6 0 6099.22 7270.53 142.35 o 1 6 0 18299.27 19443.49 490.41 o 2 6 0 5927.06 5649.70 164.55 o 3 6 0 4787.70 4795.37 143.67 o 4 6 0 3619.20 3592.53 115.56 o 5 6 0 1929.92 1849.05 67.27 o 6 6 0 319.02 267.85 36.25 o 7 6 0 344.12 328.50 45.14 o 8 6 0 30.69 25.92 29.37 o 9 6 0 543.30 562.69 118.81 o -9 7 0 2281.71 2345.32 205.61 o -8 7 0 2213.98 2119.73 192.94 o -7 7 0 2898.53 3072.71 148.79 o -6 7 0 2756.64 2617.30 127.71 o -5 7 0 1297.30 1327.01 106.93 o -4 7 0 1921.42 1794.57 76.91 o -3 7 0 2196.59 2148.98 71.68 o -2 7 0 228.19 249.60 25.99 o -1 7 0 39.93 41.97 11.42 o 0 7 0 81.38 136.79 12.90 o 1 7 0 1569.36 1609.92 46.64 o 2 7 0 4638.77 4527.54 139.97 o 3 7 0 2533.74 2508.18 87.82 o 4 7 0 4756.34 4548.04 143.37 o 5 7 0 3683.13 3721.26 114.16 o 6 7 0 2476.53 2501.89 102.86 o 7 7 0 2585.35 2456.59 156.28 o 8 7 0 2582.66 2448.14 183.82 o 9 7 0 1021.03 992.76 109.47 o -9 8 0 176.97 101.09 125.52 o -8 8 0 1043.25 1081.25 135.51 o -7 8 0 335.21 459.40 97.23 o -6 8 0 1073.36 1025.05 236.65 o -5 8 0 2721.09 2679.46 139.68 o -4 8 0 4299.63 4149.02 185.49 o -3 8 0 4807.34 4843.48 143.27 o -2 8 0 10027.59 10105.23 219.49 o -1 8 0 7382.27 7986.50 233.55 o 0 8 0 4842.47 5454.96 166.55 o 1 8 0 2620.01 2738.26 81.43 o 2 8 0 1742.79 1747.01 71.33 o 3 8 0 1196.22 1307.04 75.05 o 4 8 0 1999.18 2154.54 83.54 o 5 8 0 306.05 268.51 33.81 o 6 8 0 259.75 247.77 65.47 o 7 8 0 157.68 142.10 36.51 o 8 8 0 1.15 19.28 42.77 o -8 9 0 778.62 897.75 128.65 o -7 9 0 1041.52 1070.43 101.35 o -6 9 0 2200.85 2078.39 132.10 o -5 9 0 1291.04 1078.90 125.78 o -4 9 0 156.32 143.27 28.58 o -3 9 0 707.77 762.42 53.27 o -2 9 0 294.11 226.04 36.87 o -1 9 0 2472.16 2489.19 91.08 o 0 9 0 1788.88 2027.88 90.55 o 1 9 0 1460.47 1508.85 81.55 o 2 9 0 1546.51 1543.69 78.43 o 3 9 0 1576.94 1670.18 87.79 o 4 9 0 2280.72 2269.16 108.84 o 5 9 0 3113.77 3321.39 128.05 o 6 9 0 3194.96 3120.93 125.84 o 7 9 0 3381.76 3399.03 185.82 o -7 10 0 819.46 919.33 101.93 o -6 10 0 1673.71 1842.22 106.18 o -5 10 0 1843.32 1699.69 100.87 o -4 10 0 2892.11 2865.47 115.19 o -3 10 0 1403.07 1493.99 90.88 o -2 10 0 5344.46 5141.98 200.10 o -1 10 0 5021.37 5280.78 255.82 o 0 10 0 4052.74 4446.91 166.52 o 1 10 0 5270.73 5514.69 196.82 o 2 10 0 4875.58 4955.76 180.99 o 3 10 0 1998.41 2082.16 99.35 o 4 10 0 1029.44 1163.73 100.45 o 5 10 0 156.60 149.21 32.64 o 6 10 0 40.45 67.14 55.78 o -6 11 0 1572.81 1542.65 123.10 o -5 11 0 1127.75 971.32 97.03 o -4 11 0 168.97 136.87 42.13 o -3 11 0 253.13 313.37 58.47 o -2 11 0 201.45 208.25 44.36 o -1 11 0 399.61 400.99 50.37 o 0 11 0 562.80 704.64 60.70 o 1 11 0 806.73 705.68 63.52 o 2 11 0 2089.56 2115.19 151.32 o 3 11 0 2005.76 1887.85 99.29 o 4 11 0 1661.64 1650.16 92.65 o 5 11 0 3596.22 3721.70 178.98 o -5 12 0 1926.02 1947.62 141.90 o -4 12 0 2816.07 2789.36 145.63 o -3 12 0 2803.16 2713.00 173.23 o -2 12 0 2874.38 3000.14 141.44 o -1 12 0 3870.06 4318.44 278.82 o 0 12 0 1797.10 2008.20 121.53 o 1 12 0 1281.62 1356.81 89.90 o 2 12 0 1620.18 1750.03 133.71 o 3 12 0 538.48 508.66 58.65 o 4 12 0 323.93 323.62 62.54 o -2 13 0 1.73 17.70 35.46 o -1 13 0 57.46 100.04 41.31 o 0 13 0 539.76 616.88 72.99 o 1 13 0 621.19 653.28 71.32 o -2 -13 1 1454.75 1458.05 95.97 o -1 -13 1 950.94 1121.37 123.94 o 0 -13 1 2658.98 3629.08 453.37 o 1 -13 1 2582.34 2761.45 149.11 o 2 -13 1 2602.45 2480.90 138.31 o -4 -12 1 717.04 821.94 83.93 o -3 -12 1 1433.53 1396.32 86.91 o -2 -12 1 854.35 1089.22 89.94 o -1 -12 1 188.82 245.29 45.38 o 0 -12 1 226.23 268.77 47.10 o 1 -12 1 10.08 0.80 31.56 o 2 -12 1 214.86 121.26 39.50 o 3 -12 1 90.99 13.70 44.33 o 4 -12 1 303.24 239.97 60.63 o 5 -12 1 2299.88 1985.40 155.33 o -6 -11 1 117.27 108.20 79.42 o -5 -11 1 1390.28 1418.45 104.75 o -4 -11 1 1156.31 1281.14 96.78 o -3 -11 1 3073.67 3232.24 135.70 o -2 -11 1 4433.50 4327.90 167.99 o -1 -11 1 3923.49 4368.46 257.95 o 0 -11 1 2765.40 3521.88 311.41 o 1 -11 1 5626.07 5977.38 244.91 o 2 -11 1 4129.10 4060.95 219.38 o 3 -11 1 2401.58 2324.42 119.05 o 4 -11 1 2574.47 2249.41 177.12 o 5 -11 1 1714.01 1824.63 139.91 o 6 -11 1 176.86 186.80 57.98 o -7 -10 1 1520.01 1664.67 117.92 o -6 -10 1 3686.76 3618.64 205.43 o -5 -10 1 3494.93 3586.86 164.73 o -4 -10 1 1641.11 1725.47 100.72 o -3 -10 1 1900.87 1847.29 89.07 o -2 -10 1 2045.52 1983.65 94.27 o -1 -10 1 146.13 144.35 30.76 o 0 -10 1 82.90 95.55 28.74 o 1 -10 1 4.58 9.03 21.63 o 2 -10 1 324.63 258.53 41.78 o 3 -10 1 704.75 690.34 87.02 o 4 -10 1 322.95 220.98 42.13 o 5 -10 1 1085.47 991.08 77.95 o 6 -10 1 2049.98 2080.61 191.43 o 7 -10 1 650.91 689.84 73.05 o -7 -9 1 76.04 66.36 40.38 o -6 -9 1 250.13 272.81 54.92 o -5 -9 1 2677.65 2789.39 109.00 o -4 -9 1 1857.65 1938.09 103.49 o -3 -9 1 2182.50 2265.27 109.31 o -2 -9 1 5636.27 5499.72 186.53 o -1 -9 1 2841.04 3070.14 160.25 o 0 -9 1 708.34 894.55 57.17 o 1 -9 1 7361.17 7969.99 350.92 o 2 -9 1 7100.68 6594.95 258.10 o 3 -9 1 6262.58 5848.37 175.20 o 4 -9 1 2855.47 2797.68 120.86 o 5 -9 1 3424.32 3310.20 166.56 o 6 -9 1 124.96 195.02 50.30 o 7 -9 1 173.29 263.93 97.97 o 8 -9 1 136.78 63.33 56.67 o -8 -8 1 2393.09 2589.31 156.91 o -7 -8 1 2633.33 2492.54 114.11 o -6 -8 1 2993.95 2960.81 113.75 o -5 -8 1 4313.37 4415.81 149.07 o -4 -8 1 1099.26 1104.42 50.29 o -3 -8 1 961.98 992.59 46.52 o -2 -8 1 781.96 788.06 40.19 o -1 -8 1 94.14 109.52 24.79 o 0 -8 1 661.63 804.35 35.01 o 1 -8 1 1168.09 1363.53 60.51 o 2 -8 1 541.23 532.82 33.19 o 3 -8 1 2073.71 2011.56 77.00 o 4 -8 1 1131.59 1120.05 66.76 o 5 -8 1 3149.33 3154.02 212.87 o 6 -8 1 6881.15 6729.46 307.45 o 7 -8 1 1587.32 1528.22 133.45 o 8 -8 1 1482.90 1633.07 167.36 o -9 -7 1 16.14 7.25 45.99 o -8 -7 1 103.98 150.75 38.42 o -7 -7 1 283.21 328.92 41.58 o -6 -7 1 329.77 243.67 38.11 o -5 -7 1 1780.66 1812.94 65.19 o -4 -7 1 3328.99 3365.48 107.14 o -3 -7 1 4597.14 4605.56 138.75 o -2 -7 1 10587.66 10371.08 287.56 o -1 -7 1 10495.45 11290.75 240.69 o 0 -7 1 8037.27 9769.38 242.78 o 1 -7 1 8675.58 8994.90 299.56 o 2 -7 1 7144.96 6889.21 156.89 o 3 -7 1 2179.89 2130.68 60.94 o 4 -7 1 3148.34 3170.82 107.39 o 5 -7 1 2697.06 2655.07 98.43 o 6 -7 1 262.97 296.47 78.43 o 7 -7 1 264.15 361.71 51.70 o 8 -7 1 412.35 333.96 145.77 o 9 -7 1 3.42 23.76 52.29 o -9 -6 1 2412.98 2275.07 126.95 o -8 -6 1 3854.79 3877.27 163.22 o -7 -6 1 3839.90 3519.02 144.06 o -6 -6 1 4204.50 4008.68 127.38 o -5 -6 1 6935.12 6878.17 181.39 o -4 -6 1 1763.99 1767.72 62.41 o -3 -6 1 847.75 799.52 38.39 o -2 -6 1 1069.50 1075.78 35.73 o -1 -6 1 158.59 135.73 13.39 o 0 -6 1 53.96 47.46 9.52 o 1 -6 1 5.87 1.92 7.19 o 2 -6 1 1117.23 1149.42 38.99 o 3 -6 1 5522.42 5654.96 126.01 o 4 -6 1 3380.21 3368.15 110.44 o 5 -6 1 4111.77 4136.10 134.45 o 6 -6 1 6911.77 6910.52 206.58 o 7 -6 1 3031.28 3206.14 144.00 o 8 -6 1 2155.84 2214.62 125.83 o 9 -6 1 2548.97 2864.96 272.57 o -10 -5 1 276.57 163.02 47.04 o -9 -5 1 78.57 109.11 37.62 o -8 -5 1 450.92 426.43 51.01 o -7 -5 1 1065.33 1100.30 68.65 o -6 -5 1 1480.35 1578.88 86.70 o -5 -5 1 2356.55 2368.13 74.43 o -4 -5 1 11178.09 10672.37 261.66 o -3 -5 1 2396.06 2279.67 172.96 o -2 -5 1 13886.58 13965.21 309.93 o -1 -5 1 14517.21 15694.09 327.47 o 0 -5 1 10076.93 12650.81 259.33 o 1 -5 1 7430.34 7520.08 176.21 o 2 -5 1 13878.28 13577.44 287.29 o 3 -5 1 6637.03 6595.00 152.46 o 4 -5 1 5783.77 5967.47 156.84 o 5 -5 1 5753.36 5798.75 197.98 o 6 -5 1 1306.95 1248.97 68.62 o 7 -5 1 138.37 170.03 32.54 o 8 -5 1 470.72 473.11 60.46 o 9 -5 1 6.00 37.09 36.01 o 10 -5 1 78.12 81.65 44.72 o -10 -4 1 2760.12 2953.68 188.02 o -9 -4 1 4108.11 4057.98 360.62 o -8 -4 1 2420.84 2311.05 114.09 o -7 -4 1 4612.39 4360.12 169.28 o -6 -4 1 2644.23 2454.11 87.00 o -5 -4 1 3501.18 3359.37 104.26 o -4 -4 1 4631.41 4424.42 116.97 o -3 -4 1 3682.69 3621.92 140.52 o -2 -4 1 8249.34 8587.19 262.66 o -1 -4 1 2.45 3.01 5.39 o 0 -4 1 188.98 285.71 10.70 o 1 -4 1 1637.88 1685.53 36.17 o 2 -4 1 2101.17 2096.72 49.51 o 3 -4 1 3955.94 3840.85 103.15 o 4 -4 1 5035.62 5080.05 148.68 o 5 -4 1 5365.71 5612.32 166.93 o 6 -4 1 5664.74 5885.51 178.69 o 7 -4 1 3852.80 4029.83 232.13 o 8 -4 1 1824.85 1674.28 140.01 o 9 -4 1 2536.31 2644.23 186.94 o 10 -4 1 335.53 333.54 69.64 o -10 -3 1 11.90 39.46 35.41 o -9 -3 1 163.43 132.61 38.39 o -8 -3 1 49.03 45.90 27.17 o -7 -3 1 1974.13 2009.06 98.06 o -6 -3 1 2973.63 3069.06 113.17 o -5 -3 1 2541.77 2506.40 83.24 o -4 -3 1 11955.97 11462.24 280.14 o -3 -3 1 5352.18 5398.51 125.99 o -2 -3 1 5366.78 5160.34 237.77 o -1 -3 1 12708.99 13924.87 369.48 o 0 -3 1 6264.60 7300.34 194.74 o 1 -3 1 2936.00 3185.73 59.02 o 2 -3 1 16366.73 16311.13 327.90 o 3 -3 1 9237.96 8958.97 191.34 o 4 -3 1 2512.72 2517.13 75.80 o 5 -3 1 3910.34 3803.88 133.24 o 6 -3 1 1761.21 1757.00 76.88 o 7 -3 1 4.76 10.16 18.96 o 8 -3 1 57.60 49.13 29.22 o 9 -3 1 9.90 0.23 32.22 o 10 -3 1 177.33 106.81 49.14 o -10 -2 1 1966.47 2012.99 135.86 o -9 -2 1 1919.93 1723.48 106.80 o -8 -2 1 3404.92 3480.19 151.80 o -7 -2 1 4008.64 3739.72 151.61 o -6 -2 1 3446.90 3492.72 104.63 o -5 -2 1 4618.59 4461.14 134.24 o -4 -2 1 5008.53 5007.69 142.38 o -3 -2 1 250.93 255.13 12.16 o -2 -2 1 583.36 703.03 28.99 o -1 -2 1 237.88 262.94 22.77 o 0 -2 1 1338.14 1611.66 34.37 o 1 -2 1 4693.60 5006.84 81.69 o 2 -2 1 1485.97 1524.57 33.28 o 3 -2 1 7649.95 7776.77 155.40 o 4 -2 1 6995.00 6956.97 168.42 o 5 -2 1 5985.73 5827.62 138.30 o 6 -2 1 5926.38 5821.16 155.89 o 7 -2 1 6468.80 6458.47 175.60 o 8 -2 1 3168.96 3340.09 138.08 o 9 -2 1 2767.34 2801.61 154.41 o 10 -2 1 2001.63 2225.94 146.64 o -10 -1 1 109.11 134.39 38.72 o -9 -1 1 67.81 80.09 30.18 o -8 -1 1 10.97 47.05 25.91 o -7 -1 1 2490.87 2915.82 118.29 o -6 -1 1 4390.66 4354.90 121.06 o -5 -1 1 3553.69 3464.39 89.03 o -4 -1 1 4990.17 4755.07 109.22 o -3 -1 1 14476.51 14497.65 243.08 o -2 -1 1 8736.27 9111.14 173.08 o -1 -1 1 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