# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2010src0795a _shelx_title ' 2010src0795a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 250.85 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.7700 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.6553 _cell_length_b 4.0406 _cell_length_c 32.6526 _cell_angle_alpha 90.000 _cell_angle_beta 101.378 _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 4 0 0 35902.73 33729.52 1243.96 o 6 0 0 1362.14 1250.53 40.14 o 8 0 0 11292.02 12141.23 338.04 o 10 0 0 18139.76 19774.92 588.89 o 12 0 0 287.16 387.95 22.08 o 14 0 0 3250.38 3288.09 122.36 o 16 0 0 3849.18 3735.23 343.99 o 18 0 0 2186.38 2183.25 146.86 o 20 0 0 146.50 117.18 28.35 o 22 0 0 128.02 54.59 25.06 o 24 0 0 74.18 110.16 34.79 o 1 1 0 1696.06 1752.96 33.08 o 3 1 0 12.20 21.52 2.76 o 5 1 0 9026.88 9249.58 180.84 o 7 1 0 11.50 14.93 4.40 o 9 1 0 1344.32 1275.88 28.71 o 11 1 0 105.08 135.82 7.48 o 13 1 0 463.94 499.58 23.18 o 15 1 0 179.77 182.41 15.07 o 17 1 0 643.51 592.60 29.98 o 19 1 0 39.25 53.15 17.06 o 21 1 0 112.21 81.04 86.94 o 23 1 0 0.03 45.16 30.39 o 0 2 0 1543.22 1670.68 48.07 o 2 2 0 422.04 532.01 11.84 o 4 2 0 648.60 637.28 16.22 o 6 2 0 3489.92 4102.35 118.37 o 8 2 0 5.51 12.29 3.98 o 10 2 0 49.86 32.42 5.35 o 12 2 0 37.27 39.00 8.52 o 14 2 0 1626.87 1903.17 73.09 o 16 2 0 438.17 398.68 24.85 o 18 2 0 3.47 -18.41 15.38 o 20 2 0 1037.36 1020.08 92.62 o 22 2 0 37.97 6.46 27.54 o 1 3 0 713.52 796.00 43.65 o 3 3 0 2.70 14.43 6.08 o 5 3 0 1220.52 901.48 141.47 o 7 3 0 130.20 116.62 14.18 o 9 3 0 258.62 258.88 25.14 o 11 3 0 419.16 428.60 34.71 o 13 3 0 5.11 5.90 14.23 o 15 3 0 201.85 207.97 29.27 o 17 3 0 354.83 461.46 48.69 o 19 3 0 15.37 -7.10 30.20 o 0 4 0 403.42 348.81 60.25 o 2 4 0 238.68 222.27 24.14 o 4 4 0 164.15 164.30 36.39 o 6 4 0 7.45 18.21 23.86 o 8 4 0 187.67 207.90 28.79 o 10 4 0 4.31 48.25 26.31 o 12 4 0 47.59 7.80 24.46 o 14 4 0 238.54 285.02 46.82 o 16 4 0 1.89 -18.82 36.96 o 1 5 0 6.26 38.80 34.33 o 3 5 0 0.43 28.79 27.46 o 5 5 0 486.66 496.74 51.52 o 7 5 0 390.87 258.44 50.39 o -23 1 1 0.13 0.35 21.63 o -21 1 1 186.05 199.05 77.50 o -19 1 1 391.03 350.37 23.79 o -17 1 1 360.59 324.09 20.43 o -15 1 1 18.48 34.57 8.93 o -13 1 1 1592.93 1539.54 43.58 o -11 1 1 678.82 602.26 17.05 o -9 1 1 729.03 728.83 19.26 o -7 1 1 3884.20 3695.20 78.07 o -5 1 1 32529.73 31982.62 556.78 o -3 1 1 9.86 10.36 2.44 o -1 1 1 32706.90 32460.61 507.05 o 1 1 1 1679.09 1826.86 36.21 o 3 1 1 8313.98 8621.13 163.48 o 5 1 1 5116.14 5379.65 107.20 o 7 1 1 109.02 88.85 5.63 o 9 1 1 7258.55 7093.84 245.46 o 11 1 1 961.17 893.41 40.29 o 13 1 1 49.57 56.29 10.52 o 15 1 1 2867.20 2708.34 90.48 o 17 1 1 703.99 721.12 53.50 o 19 1 1 445.00 494.70 29.44 o 21 1 1 702.99 667.11 49.81 o 23 1 1 11.24 -4.40 22.11 o -22 2 1 125.47 84.48 42.10 o -20 2 1 6.57 21.08 27.22 o -18 2 1 926.10 1101.17 62.61 o -16 2 1 832.32 851.72 64.53 o -14 2 1 330.79 292.13 33.16 o -12 2 1 593.00 637.37 28.35 o -10 2 1 395.25 335.88 15.50 o -8 2 1 4094.09 4309.90 125.02 o -6 2 1 8205.97 8761.88 236.74 o -4 2 1 6729.74 7018.61 129.69 o -2 2 1 3679.97 3846.45 75.11 o 0 2 1 6283.26 6269.94 120.39 o 2 2 1 296.77 283.02 8.09 o 4 2 1 656.73 620.42 24.46 o 6 2 1 3806.17 3681.15 110.37 o 8 2 1 56.85 33.31 7.37 o 10 2 1 3333.75 3152.77 119.39 o 12 2 1 534.25 584.34 26.45 o 14 2 1 655.95 664.21 33.67 o 16 2 1 5.48 26.33 13.19 o 18 2 1 288.77 258.66 25.26 o 20 2 1 74.21 77.99 24.89 o 22 2 1 187.66 212.44 30.20 o -19 3 1 127.83 67.57 22.46 o -17 3 1 38.61 66.03 28.10 o -15 3 1 438.57 435.96 40.05 o -13 3 1 12.60 -8.31 13.60 o -11 3 1 15.42 9.82 12.90 o -9 3 1 1.07 15.88 11.66 o -7 3 1 130.46 136.08 15.65 o -5 3 1 370.08 358.58 19.59 o -3 3 1 201.89 243.19 9.79 o -1 3 1 617.31 578.65 27.75 o 1 3 1 1353.24 1374.67 59.55 o 3 3 1 46.46 50.09 8.73 o 5 3 1 96.53 115.39 15.99 o 7 3 1 73.49 80.16 17.00 o 9 3 1 426.94 386.44 29.95 o 11 3 1 24.93 60.02 18.03 o 13 3 1 294.88 321.80 48.87 o 15 3 1 318.77 319.86 36.40 o 17 3 1 113.58 149.92 67.84 o 19 3 1 20.11 18.53 21.65 o -16 4 1 161.21 257.66 51.39 o -14 4 1 243.65 199.03 36.00 o -12 4 1 65.34 24.08 27.50 o -10 4 1 201.35 162.06 51.89 o -8 4 1 1183.09 1308.56 158.00 o -6 4 1 453.93 398.29 46.64 o -4 4 1 17.47 35.79 18.17 o -2 4 1 15.36 52.68 31.61 o 0 4 1 8.17 4.31 19.70 o 2 4 1 67.20 108.93 41.84 o 4 4 1 73.64 66.04 26.64 o 6 4 1 4.87 -2.13 15.54 o 8 4 1 446.95 481.11 89.71 o 10 4 1 788.75 796.09 64.53 o 12 4 1 94.32 33.73 27.11 o 14 4 1 108.80 120.77 35.65 o 16 4 1 57.35 88.81 48.66 o -7 5 1 279.30 295.83 66.22 o -5 5 1 195.31 149.06 134.57 o -3 5 1 18.10 0.93 33.72 o -1 5 1 47.54 52.31 41.15 o 1 5 1 39.35 63.56 27.11 o 3 5 1 0.26 31.14 46.20 o 5 5 1 205.81 94.29 41.51 o 7 5 1 0.20 -13.25 44.94 o -24 0 2 215.17 189.47 41.17 o -22 0 2 1.04 13.62 17.44 o -20 0 2 3770.88 3862.46 231.98 o -18 0 2 187.64 117.96 19.28 o -16 0 2 287.74 260.11 21.98 o -14 0 2 3481.33 4029.66 172.82 o -12 0 2 5045.76 5380.83 237.54 o -10 0 2 3808.50 3746.21 130.85 o -8 0 2 5.70 5.83 9.54 o -6 0 2 17097.79 16339.79 591.66 o -4 0 2 27197.22 24571.06 932.95 o 4 0 2 56609.09 54435.28 1976.95 o 6 0 2 6135.28 6141.54 183.32 o 8 0 2 14622.59 15068.53 453.72 o 10 0 2 6468.48 6442.39 336.15 o 12 0 2 1612.62 1646.62 93.87 o 14 0 2 187.07 169.06 23.43 o 16 0 2 2642.04 2761.14 181.85 o 18 0 2 2.94 -31.35 20.90 o 20 0 2 24.20 48.99 57.58 o 22 0 2 118.05 160.28 37.15 o 24 0 2 619.74 633.35 76.99 o -23 1 2 0.09 -22.73 24.03 o -21 1 2 14.57 11.12 13.94 o -19 1 2 1.27 18.83 12.53 o -17 1 2 2.14 11.73 8.09 o -15 1 2 401.24 394.06 18.13 o -13 1 2 654.53 746.63 24.10 o -11 1 2 2863.27 2851.49 58.47 o -9 1 2 5323.26 5407.69 103.80 o -7 1 2 6.21 2.47 3.06 o -5 1 2 5911.96 5728.83 102.13 o -3 1 2 49042.16 49373.04 864.37 o -1 1 2 4168.85 4177.11 62.96 o 1 1 2 28582.09 28392.09 550.26 o 3 1 2 8691.59 8429.42 168.88 o 5 1 2 3749.29 3857.66 87.54 o 7 1 2 95.89 99.75 5.98 o 9 1 2 435.30 554.18 24.60 o 11 1 2 25.89 29.25 14.11 o 13 1 2 258.76 333.51 23.82 o 15 1 2 1008.06 1011.70 45.89 o 17 1 2 1965.91 2033.85 133.39 o 19 1 2 116.69 105.04 23.21 o 21 1 2 6.32 5.07 24.66 o 23 1 2 35.85 42.10 24.81 o -22 2 2 22.14 67.18 24.64 o -20 2 2 130.55 134.36 26.77 o -18 2 2 67.97 4.80 12.94 o -16 2 2 128.96 126.71 18.12 o -14 2 2 585.58 588.01 29.81 o -12 2 2 65.54 73.51 9.41 o -10 2 2 2524.50 2533.84 74.70 o -8 2 2 2121.67 2203.14 57.98 o -6 2 2 3864.32 3852.14 91.45 o -4 2 2 5699.27 6078.58 119.94 o -2 2 2 2711.39 2858.86 55.04 o 0 2 2 158.61 86.12 5.16 o 2 2 2 258.68 253.34 7.58 o 4 2 2 684.44 580.03 23.65 o 6 2 2 12.58 15.76 6.42 o 8 2 2 1860.66 1917.21 69.96 o 10 2 2 270.01 199.12 13.22 o 12 2 2 872.52 910.51 43.57 o 14 2 2 57.56 50.00 11.98 o 16 2 2 37.55 38.72 13.16 o 18 2 2 125.75 153.95 24.23 o 20 2 2 456.55 439.12 39.44 o 22 2 2 20.40 57.34 24.40 o -19 3 2 1604.16 1617.61 248.83 o -17 3 2 19.23 27.61 20.27 o -15 3 2 1349.25 1342.62 106.11 o -13 3 2 113.59 102.24 25.75 o -11 3 2 208.52 243.66 25.87 o -9 3 2 21.41 29.68 12.36 o -7 3 2 86.16 80.11 16.99 o -5 3 2 198.59 170.56 10.71 o -3 3 2 399.54 359.86 13.40 o -1 3 2 4456.89 4161.62 199.29 o 1 3 2 741.71 757.74 40.37 o 3 3 2 5299.99 5688.85 244.30 o 5 3 2 7.16 7.40 10.36 o 7 3 2 447.73 479.27 25.29 o 9 3 2 924.21 1097.93 62.18 o 11 3 2 3587.86 4113.15 221.88 o 13 3 2 2123.24 2408.11 148.71 o 15 3 2 221.05 225.54 30.56 o 17 3 2 1.33 -12.93 30.56 o 19 3 2 4.11 40.78 30.00 o -16 4 2 106.63 59.02 45.77 o -14 4 2 0.79 26.12 52.56 o -12 4 2 285.33 235.41 35.04 o -10 4 2 762.05 766.13 80.62 o -8 4 2 260.48 240.90 34.87 o -6 4 2 940.16 1100.31 70.74 o -4 4 2 46.79 40.98 18.45 o -2 4 2 54.93 45.12 17.35 o 0 4 2 544.17 475.05 49.46 o 2 4 2 34.75 28.05 15.45 o 4 4 2 131.78 119.53 20.29 o 6 4 2 11.57 30.77 18.78 o 8 4 2 191.67 143.71 29.80 o 10 4 2 89.79 52.51 28.02 o 12 4 2 81.72 87.01 28.19 o 14 4 2 11.78 44.81 33.12 o -7 5 2 6.58 54.90 44.86 o -5 5 2 125.04 79.38 30.18 o -3 5 2 255.81 145.42 36.02 o -1 5 2 103.74 161.69 36.28 o 1 5 2 157.80 139.88 32.66 o 3 5 2 0.23 -9.87 37.15 o 5 5 2 145.73 108.35 66.95 o 7 5 2 0.42 99.09 76.32 o -23 1 3 163.06 234.84 31.15 o -21 1 3 41.41 24.83 19.09 o -19 1 3 114.84 152.20 15.10 o -17 1 3 60.25 39.56 8.92 o -15 1 3 1070.64 1262.09 43.21 o -13 1 3 1466.39 1527.93 37.40 o -11 1 3 2.67 8.45 4.20 o -9 1 3 4935.24 4931.30 87.56 o -7 1 3 11877.58 12910.80 213.63 o -5 1 3 28647.81 29001.45 546.58 o -3 1 3 427.89 429.13 9.59 o -1 1 3 20721.43 20700.75 423.36 o 1 1 3 9625.80 9681.60 182.74 o 3 1 3 1146.65 1327.33 26.38 o 5 1 3 5423.00 4787.80 113.35 o 7 1 3 2985.97 3453.53 84.90 o 9 1 3 3452.78 3604.03 101.58 o 11 1 3 1021.90 1105.06 38.44 o 13 1 3 28.15 17.26 10.86 o 15 1 3 213.90 240.41 18.14 o 17 1 3 39.28 39.19 13.58 o 19 1 3 1257.54 1461.39 73.70 o 21 1 3 24.30 11.62 19.80 o 23 1 3 363.23 386.67 58.00 o -22 2 3 192.61 144.25 26.16 o -20 2 3 333.66 289.94 29.73 o -18 2 3 488.85 447.66 41.07 o -16 2 3 306.42 294.35 25.22 o -14 2 3 430.59 462.05 22.02 o -12 2 3 308.18 329.65 20.63 o -10 2 3 4540.00 4431.41 122.93 o -8 2 3 221.60 218.71 8.86 o -6 2 3 9928.01 9966.96 197.09 o -4 2 3 1793.98 2019.91 41.59 o -2 2 3 2474.14 2498.87 54.79 o 0 2 3 1785.48 1582.10 38.52 o 2 2 3 1016.96 1031.82 25.50 o 4 2 3 5586.50 5212.39 208.84 o 6 2 3 108.03 108.28 8.94 o 8 2 3 1309.19 1220.05 44.81 o 10 2 3 447.05 391.25 32.85 o 12 2 3 407.69 469.51 27.75 o 14 2 3 344.61 341.43 26.25 o 16 2 3 10.44 10.53 12.25 o 18 2 3 335.81 344.86 28.18 o 20 2 3 754.01 724.00 58.69 o 22 2 3 775.61 830.44 93.85 o -19 3 3 62.30 43.28 27.09 o -17 3 3 24.29 13.99 17.21 o -15 3 3 35.89 22.94 15.36 o -13 3 3 7.25 8.67 14.19 o -11 3 3 12.46 12.26 16.18 o -9 3 3 783.44 837.08 51.08 o -7 3 3 1.16 -4.86 8.01 o -5 3 3 338.75 298.43 13.34 o -3 3 3 390.18 385.19 16.91 o -1 3 3 64.23 61.76 12.76 o 1 3 3 1955.36 1393.34 90.13 o 3 3 3 4.67 5.41 6.39 o 5 3 3 117.06 132.21 17.20 o 7 3 3 35.54 33.47 12.05 o 9 3 3 0.82 40.27 24.38 o 11 3 3 458.97 442.30 72.98 o 13 3 3 422.67 519.61 49.97 o 15 3 3 2.14 9.72 16.41 o 17 3 3 28.31 29.06 26.09 o 19 3 3 0.34 7.56 30.45 o -16 4 3 12.22 70.48 63.27 o -14 4 3 183.90 237.96 36.09 o -12 4 3 393.10 335.71 73.31 o -10 4 3 1366.54 1436.89 107.68 o -8 4 3 156.24 176.13 32.21 o -6 4 3 1102.76 1194.19 84.03 o -4 4 3 137.37 120.78 27.71 o -2 4 3 494.48 528.38 39.08 o 0 4 3 294.48 261.52 23.98 o 2 4 3 8.66 27.05 18.47 o 4 4 3 733.49 741.96 49.14 o 6 4 3 371.04 363.06 31.90 o 8 4 3 306.55 301.99 29.03 o 10 4 3 849.60 805.17 61.38 o 12 4 3 12.77 20.04 25.39 o 14 4 3 81.10 72.76 27.33 o -7 5 3 147.80 102.10 55.23 o -5 5 3 248.28 148.83 49.82 o -3 5 3 5.39 -12.74 31.45 o -1 5 3 455.98 363.82 122.52 o 1 5 3 1.24 -5.03 34.89 o 3 5 3 161.71 96.09 34.16 o 5 5 3 7.55 81.43 52.75 o -24 0 4 18.67 -15.27 28.29 o -22 0 4 85.15 36.13 30.06 o -20 0 4 9.22 16.99 15.97 o -18 0 4 42.33 54.12 15.76 o -16 0 4 2451.14 2553.18 137.90 o -14 0 4 2198.32 2155.99 88.86 o -12 0 4 2348.23 2751.69 117.92 o -10 0 4 13855.53 13773.37 457.78 o -8 0 4 8508.46 8859.20 308.43 o -6 0 4 869.87 837.34 32.85 o -4 0 4 1485.07 1193.68 48.03 o 2 0 4 19608.06 19475.25 776.58 o 4 0 4 5.61 1.73 4.94 o 6 0 4 440.14 463.87 20.49 o 8 0 4 198.54 224.62 13.63 o 10 0 4 2.72 35.85 10.61 o 12 0 4 1834.63 1673.74 95.98 o 14 0 4 10706.23 10809.79 536.31 o 16 0 4 2695.53 2809.89 146.69 o 18 0 4 241.05 256.74 38.60 o 20 0 4 7.66 -2.01 54.90 o 22 0 4 103.85 105.11 50.88 o 24 0 4 378.06 268.11 62.26 o -23 1 4 15.06 24.01 21.20 o -21 1 4 26.05 39.52 16.32 o -19 1 4 11.90 25.85 12.14 o -17 1 4 753.16 667.85 30.21 o -15 1 4 657.23 676.83 24.33 o -13 1 4 649.81 640.56 19.89 o -11 1 4 155.51 169.65 7.99 o -9 1 4 5466.08 5915.25 98.82 o -7 1 4 2780.64 2676.36 46.41 o -5 1 4 132.80 131.13 6.12 o -3 1 4 2209.29 2075.23 38.43 o -1 1 4 2967.35 2894.27 63.95 o 1 1 4 61160.76 59905.20 1285.64 o 3 1 4 12886.49 12447.45 205.77 o 5 1 4 917.71 866.35 21.11 o 7 1 4 58.62 98.24 16.18 o 9 1 4 330.19 377.04 22.51 o 11 1 4 318.93 341.52 25.15 o 13 1 4 1895.50 2030.23 77.91 o 15 1 4 72.97 77.31 14.38 o 17 1 4 179.17 172.38 19.38 o 19 1 4 1790.95 1872.40 106.80 o 21 1 4 1057.58 945.29 93.25 o 23 1 4 210.56 247.96 42.78 o -22 2 4 10.21 20.66 27.88 o -20 2 4 0.15 9.71 18.63 o -18 2 4 6.20 6.79 12.98 o -16 2 4 258.85 292.17 24.59 o -14 2 4 1738.82 1670.01 67.18 o -12 2 4 727.79 656.87 32.34 o -10 2 4 1120.31 1118.03 33.38 o -8 2 4 1234.95 1260.49 32.15 o -6 2 4 2902.98 2944.73 55.44 o -4 2 4 204.76 273.08 7.60 o -2 2 4 5434.67 5702.77 150.66 o 0 2 4 1446.02 1221.80 36.43 o 2 2 4 4277.36 4519.49 130.60 o 4 2 4 6926.50 7454.52 279.68 o 6 2 4 488.38 486.07 23.42 o 8 2 4 163.26 114.08 9.50 o 10 2 4 113.19 121.06 11.54 o 12 2 4 2064.53 2122.13 90.85 o 14 2 4 1597.01 1565.81 101.92 o 16 2 4 3.94 3.08 12.75 o 18 2 4 73.18 53.07 16.93 o 20 2 4 127.29 126.24 20.16 o 22 2 4 492.64 536.20 48.66 o -19 3 4 118.22 117.51 25.02 o -17 3 4 871.33 772.30 93.33 o -15 3 4 683.99 651.46 50.82 o -13 3 4 349.38 324.47 28.63 o -11 3 4 4365.47 4681.87 280.04 o -9 3 4 2334.93 2446.69 105.81 o -7 3 4 7201.58 7024.23 260.51 o -5 3 4 295.82 234.50 15.02 o -3 3 4 83.33 73.14 9.40 o -1 3 4 983.81 974.05 42.66 o 1 3 4 207.56 174.31 14.28 o 3 3 4 344.65 334.03 20.20 o 5 3 4 3096.47 3524.27 148.02 o 7 3 4 608.42 475.06 38.41 o 9 3 4 4074.45 4077.52 362.25 o 11 3 4 820.56 815.49 63.90 o 13 3 4 23.53 11.17 25.36 o 15 3 4 991.37 1035.33 80.61 o 17 3 4 0.14 19.31 19.10 o 19 3 4 975.26 1026.15 149.48 o -16 4 4 3.04 35.37 39.89 o -14 4 4 493.78 471.96 51.91 o -12 4 4 1797.13 1848.74 167.08 o -10 4 4 214.13 161.40 53.56 o -8 4 4 1325.98 1263.44 72.54 o -6 4 4 9.71 -6.63 16.71 o -4 4 4 458.55 422.40 29.11 o -2 4 4 639.29 650.58 63.87 o 0 4 4 951.64 1041.52 72.27 o 2 4 4 325.04 355.54 29.38 o 4 4 4 139.93 120.02 19.67 o 6 4 4 34.95 7.05 15.28 o 8 4 4 119.88 110.00 19.49 o 10 4 4 21.61 22.00 17.69 o 12 4 4 78.40 61.32 22.78 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