data_2240246 _cell_angle_alpha 90.000 _cell_angle_beta 113.074 _cell_angle_gamma 90.000 _cell_length_a 29.1912 _cell_length_b 7.3291 _cell_length_c 12.5867 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.8563 _cod_data_source_file gk2620Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.68 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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' 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 4379.78 4046.58 475.65 o 6 0 0 8746.70 8821.38 462.64 o 8 0 0 31.36 25.98 12.26 o 16 0 0 9925.46 10707.27 357.73 o 18 0 0 12.42 -0.02 18.31 o 20 0 0 840.66 994.70 55.63 o 22 0 0 56.26 89.13 13.62 o 24 0 0 173.98 205.84 27.38 o 26 0 0 192.52 154.77 35.94 o 28 0 0 6.11 -0.31 12.16 o 30 0 0 18.06 34.44 16.33 o 1 1 0 903.61 648.26 44.76 o 3 1 0 743.56 721.89 25.66 o 5 1 0 4913.88 5267.96 225.99 o 7 1 0 250.63 185.93 15.99 o 9 1 0 986.57 1038.87 57.81 o 11 1 0 3989.00 4265.77 322.25 o 13 1 0 94.26 91.12 15.33 o 15 1 0 195.31 208.93 11.55 o 17 1 0 321.61 339.06 13.10 o 19 1 0 198.57 181.47 11.16 o 21 1 0 372.84 438.03 18.41 o 23 1 0 101.35 119.63 10.04 o 25 1 0 30.18 47.77 8.59 o 27 1 0 9.33 15.30 8.04 o 29 1 0 151.04 152.25 12.94 o 31 1 0 123.23 90.60 21.97 o 0 2 0 29901.70 29125.71 1541.26 o 2 2 0 72072.86 58073.68 1920.85 o 4 2 0 11009.66 12185.98 458.89 o 6 2 0 3007.10 2961.32 164.77 o 8 2 0 9693.82 9793.94 1098.18 o 10 2 0 4443.83 4926.55 452.46 o 12 2 0 574.35 696.54 41.02 o 14 2 0 69.52 89.66 10.44 o 16 2 0 277.33 243.07 26.75 o 18 2 0 0.94 3.79 3.97 o 20 2 0 65.17 66.94 6.51 o 22 2 0 130.49 159.38 11.33 o 24 2 0 11.93 20.91 6.36 o 26 2 0 19.99 18.20 7.31 o 28 2 0 23.16 23.60 7.43 o 30 2 0 1.05 -5.69 11.39 o 1 3 0 557.20 590.64 57.83 o 3 3 0 10.16 2.62 10.58 o 5 3 0 71.38 80.00 7.29 o 7 3 0 1142.09 1171.01 139.97 o 9 3 0 267.99 271.02 18.47 o 11 3 0 562.24 586.74 23.27 o 13 3 0 58.02 58.21 7.40 o 15 3 0 89.38 85.45 7.43 o 17 3 0 5.65 4.56 5.19 o 19 3 0 267.52 258.44 13.30 o 21 3 0 35.45 49.06 8.67 o 23 3 0 66.89 61.60 7.60 o 25 3 0 5.40 4.97 5.67 o 27 3 0 46.51 32.58 8.03 o 29 3 0 86.87 85.82 14.26 o 0 4 0 2231.24 2078.07 95.21 o 2 4 0 2421.26 2446.74 65.42 o 4 4 0 22163.33 19818.97 523.73 o 6 4 0 1673.42 1568.57 46.86 o 8 4 0 2030.68 1799.75 48.54 o 10 4 0 752.24 775.04 27.98 o 12 4 0 553.94 575.36 24.38 o 14 4 0 217.69 214.63 13.02 o 16 4 0 1334.74 1374.13 47.24 o 18 4 0 377.13 407.56 27.42 o 20 4 0 281.87 298.93 15.05 o 22 4 0 99.17 96.94 8.30 o 24 4 0 91.56 79.12 8.28 o 26 4 0 2.15 5.97 7.00 o 1 5 0 298.74 288.85 14.74 o 3 5 0 216.32 223.94 12.81 o 5 5 0 991.05 971.87 35.77 o 7 5 0 131.62 167.55 11.25 o 9 5 0 77.56 106.57 9.64 o 11 5 0 264.64 241.47 14.29 o 13 5 0 57.45 50.70 8.58 o 15 5 0 169.67 160.15 14.31 o 17 5 0 25.10 26.40 6.97 o 19 5 0 0.92 -3.13 6.25 o 21 5 0 0.01 -1.91 5.11 o 23 5 0 18.93 21.10 6.02 o 25 5 0 12.73 4.07 13.83 o 0 6 0 0.36 20.49 10.94 o 2 6 0 50.60 54.34 9.63 o 4 6 0 1001.49 997.60 37.78 o 6 6 0 2249.09 2184.86 72.51 o 8 6 0 216.79 218.62 15.38 o 10 6 0 2.85 -1.59 7.23 o 12 6 0 94.17 88.40 15.06 o 14 6 0 88.40 84.65 10.67 o 16 6 0 0.80 4.28 7.27 o 18 6 0 145.54 119.66 11.72 o 20 6 0 201.71 173.24 12.23 o 22 6 0 1.77 11.39 13.02 o 1 7 0 21.32 15.27 8.51 o 3 7 0 3.49 15.74 8.85 o 5 7 0 486.07 499.02 25.81 o 7 7 0 415.71 426.60 25.76 o 9 7 0 0.47 -1.21 7.83 o 11 7 0 4.06 7.07 8.37 o 13 7 0 16.30 12.96 9.41 o 15 7 0 1.42 -3.69 7.38 o 17 7 0 3.92 11.11 6.37 o 0 8 0 0.15 2.12 14.69 o 2 8 0 13.52 5.66 7.86 o 4 8 0 108.13 88.09 14.42 o 6 8 0 14.12 3.27 7.77 o 8 8 0 664.73 568.91 32.05 o 10 8 0 80.03 78.89 14.35 o -31 1 1 17.52 26.46 9.71 o -29 1 1 263.87 251.45 15.13 o -27 1 1 23.71 37.84 8.19 o -25 1 1 205.90 213.13 14.65 o -23 1 1 0.53 -2.08 6.33 o -21 1 1 0.56 5.64 5.61 o -19 1 1 54.26 74.43 8.58 o -17 1 1 133.06 131.37 21.69 o -15 1 1 158.31 191.80 50.89 o -13 1 1 372.77 176.77 73.24 o -11 1 1 3361.78 1998.61 222.97 o -9 1 1 205.92 183.30 19.12 o -7 1 1 1543.72 1558.88 73.42 o -5 1 1 86.41 99.06 7.53 o -3 1 1 206.42 233.28 17.66 o -1 1 1 517.08 462.73 24.86 o 1 1 1 4419.85 4280.49 152.82 o 3 1 1 918.88 978.85 37.53 o 5 1 1 23.84 28.02 2.68 o 7 1 1 589.13 797.80 45.17 o 9 1 1 1328.54 1547.76 85.16 o 11 1 1 2814.86 2975.03 160.25 o 13 1 1 66.74 53.41 7.53 o 15 1 1 345.63 363.28 13.59 o 17 1 1 308.80 327.49 13.01 o 19 1 1 143.38 127.62 9.53 o 21 1 1 323.24 352.94 15.37 o 23 1 1 0.18 1.93 6.08 o 25 1 1 16.02 24.50 7.00 o 27 1 1 20.68 13.45 8.20 o 29 1 1 1.57 -3.72 8.73 o -30 2 1 8.30 6.50 7.30 o -28 2 1 48.78 28.29 7.73 o -26 2 1 10.48 9.94 6.80 o -24 2 1 60.25 55.06 8.52 o -22 2 1 0.12 7.04 5.10 o -20 2 1 499.38 532.99 20.04 o -18 2 1 1594.55 1933.05 59.99 o -16 2 1 4682.83 5287.00 165.77 o -14 2 1 2703.16 3327.71 165.30 o -12 2 1 6802.44 8345.31 476.05 o -10 2 1 4925.20 6156.16 523.25 o -8 2 1 4022.65 4360.78 333.24 o -6 2 1 21.48 19.78 3.22 o -4 2 1 3769.51 3728.22 145.22 o -2 2 1 103479.92 77771.88 2350.21 o 0 2 1 1276.74 1298.69 46.37 o 2 2 1 80348.03 68946.30 2286.30 o 4 2 1 4417.89 4621.11 156.85 o 6 2 1 3448.27 3667.20 143.24 o 8 2 1 2345.26 2547.66 121.31 o 10 2 1 5.88 -0.96 4.00 o 12 2 1 3191.14 3137.16 89.10 o 14 2 1 5430.08 5812.00 167.66 o 16 2 1 203.74 230.77 16.00 o 18 2 1 1880.93 2199.49 63.65 o 20 2 1 1354.19 1424.52 62.24 o 22 2 1 913.08 919.23 34.10 o 24 2 1 234.82 240.38 15.79 o 26 2 1 3.94 10.97 5.78 o 28 2 1 7.47 2.32 7.09 o -29 3 1 77.32 67.00 9.65 o -27 3 1 13.45 5.60 6.76 o -25 3 1 133.52 164.42 14.81 o -23 3 1 436.68 419.56 20.00 o -21 3 1 118.37 120.25 10.12 o -19 3 1 70.98 59.26 7.64 o -17 3 1 73.33 91.50 8.43 o -15 3 1 19.72 24.14 5.54 o -13 3 1 181.69 142.09 18.85 o -11 3 1 1257.17 1320.41 53.34 o -9 3 1 2500.65 2554.96 156.76 o -7 3 1 599.36 698.21 100.91 o -5 3 1 42.10 56.46 9.36 o -3 3 1 380.48 421.40 22.38 o -1 3 1 430.42 434.63 48.50 o 1 3 1 139.95 161.13 44.76 o 3 3 1 9609.17 9153.27 725.88 o 5 3 1 146.32 192.86 55.34 o 7 3 1 411.14 385.57 26.33 o 9 3 1 244.69 229.40 12.83 o 11 3 1 475.32 469.89 19.16 o 13 3 1 955.47 835.53 25.26 o 15 3 1 5.97 6.05 4.73 o 17 3 1 406.19 400.83 16.04 o 19 3 1 0.82 -2.20 4.41 o 21 3 1 13.75 25.84 6.07 o 23 3 1 260.70 277.37 17.61 o 25 3 1 40.91 37.23 6.76 o 27 3 1 106.12 102.66 12.06 o -28 4 1 0.11 -1.38 7.67 o -26 4 1 49.86 40.39 8.71 o -24 4 1 1.95 7.83 5.70 o -22 4 1 475.68 484.37 20.60 o -20 4 1 103.82 110.02 10.08 o -18 4 1 0.49 -0.03 5.88 o -16 4 1 336.27 373.45 20.38 o -14 4 1 14.43 16.01 5.91 o -12 4 1 145.49 188.42 19.16 o -10 4 1 1755.52 1828.00 67.01 o -8 4 1 46.65 49.90 7.36 o -6 4 1 284.16 263.43 13.73 o -4 4 1 13337.15 12154.45 345.85 o -2 4 1 3745.84 3555.64 98.66 o 0 4 1 676.38 663.73 21.24 o 2 4 1 132.22 131.81 7.99 o 4 4 1 10372.71 9580.11 256.48 o 6 4 1 788.28 613.62 20.79 o 8 4 1 3.38 -2.06 4.12 o 10 4 1 2014.50 2061.30 59.27 o 12 4 1 893.88 882.71 31.75 o 14 4 1 37.25 41.26 6.19 o 16 4 1 19.43 26.88 6.12 o 18 4 1 1533.68 1644.41 52.54 o 20 4 1 28.44 30.68 6.12 o 22 4 1 222.75 237.83 14.53 o 24 4 1 55.42 66.61 7.84 o 26 4 1 37.32 21.27 8.35 o -25 5 1 19.10 23.37 7.92 o -23 5 1 142.15 150.51 9.80 o -21 5 1 117.61 110.96 8.90 o -19 5 1 0.23 2.41 6.10 o -17 5 1 11.60 9.53 6.26 o -15 5 1 122.28 132.67 13.42 o -13 5 1 12.09 -0.44 6.71 o -11 5 1 359.42 405.57 21.01 o -9 5 1 345.62 409.92 21.41 o -7 5 1 1171.13 1190.41 46.06 o -5 5 1 19.62 22.90 7.40 o -3 5 1 32.39 26.67 6.31 o -1 5 1 111.45 106.15 22.22 o 1 5 1 28.43 33.88 6.67 o 3 5 1 842.04 825.61 27.12 o 5 5 1 85.50 86.03 8.33 o 7 5 1 60.34 63.16 8.09 o 9 5 1 29.75 27.53 6.65 o 11 5 1 232.23 168.84 30.49 o 13 5 1 3.60 -1.78 7.24 o 15 5 1 0.57 8.29 6.07 o 17 5 1 26.58 21.21 7.74 o 19 5 1 6.81 6.35 5.59 o 21 5 1 81.12 89.86 8.15 o 23 5 1 12.01 8.07 7.54 o -22 6 1 79.22 58.33 9.48 o -20 6 1 15.81 22.22 6.19 o -18 6 1 55.39 49.11 8.20 o -16 6 1 32.80 33.52 8.80 o -14 6 1 35.92 32.59 9.08 o -12 6 1 360.05 310.07 35.35 o -10 6 1 17.10 19.57 8.13 o -8 6 1 666.99 672.46 34.17 o -6 6 1 4984.13 4717.53 163.23 o -4 6 1 53.77 76.51 10.08 o -2 6 1 60.69 66.62 9.63 o 0 6 1 230.90 252.57 14.80 o 2 6 1 228.77 271.86 15.46 o 4 6 1 285.42 315.76 18.21 o 6 6 1 2026.97 2093.09 70.29 o 8 6 1 437.58 462.94 22.09 o 10 6 1 551.69 524.80 33.71 o 12 6 1 122.22 116.54 11.95 o 14 6 1 0.37 1.68 7.40 o 16 6 1 93.60 115.78 17.21 o 18 6 1 386.07 381.04 26.27 o 20 6 1 35.60 30.53 6.46 o -17 7 1 5.86 14.78 8.13 o -15 7 1 34.91 22.89 9.66 o -13 7 1 19.04 19.42 8.13 o -11 7 1 26.66 19.62 8.61 o -9 7 1 7.48 -4.21 8.63 o -7 7 1 125.17 135.41 14.41 o -5 7 1 7.74 9.85 8.94 o -3 7 1 2.94 -1.77 8.14 o -1 7 1 74.53 74.73 10.41 o 1 7 1 0.25 -3.87 7.75 o 3 7 1 0.63 -4.03 8.06 o 5 7 1 23.27 22.99 8.80 o 7 7 1 208.08 169.60 66.99 o 9 7 1 32.62 30.13 44.64 o 11 7 1 11.34 1.86 7.30 o 13 7 1 76.19 70.45 12.22 o 15 7 1 0.79 2.83 5.44 o -10 8 1 0.63 -4.49 8.98 o -8 8 1 564.20 510.25 33.13 o -6 8 1 384.14 331.12 20.76 o -4 8 1 10.64 9.54 9.23 o -2 8 1 5.31 -3.80 8.74 o 0 8 1 0.56 3.44 7.69 o 2 8 1 41.66 35.70 8.55 o 4 8 1 11.28 5.29 9.40 o 6 8 1 381.90 340.08 22.67 o 8 8 1 301.51 277.65 22.40 o -32 0 2 111.07 79.88 23.19 o -30 0 2 10.50 6.69 11.76 o -28 0 2 0.73 -5.72 11.44 o -26 0 2 927.20 861.52 99.23 o -24 0 2 355.52 401.76 179.12 o -22 0 2 29.95 47.60 137.00 o -20 0 2 592.50 397.19 268.14 o -18 0 2 8121.57 4989.96 1249.99 o -16 0 2 80.02 175.04 61.74 o -14 0 2 6450.18 2123.12 245.76 o -12 0 2 4165.09 1372.01 167.64 o -10 0 2 1162.59 353.18 67.54 o -4 0 2 11182.78 11085.97 827.60 o -2 0 2 6126.91 5743.58 432.92 o 0 0 2 52740.41 43132.95 2250.18 o 2 0 2 2327.61 1525.82 116.37 o 4 0 2 43493.35 39171.75 2045.91 o 6 0 2 19494.98 21386.64 1582.78 o 8 0 2 11794.63 15595.44 848.70 o 10 0 2 2535.29 2648.00 203.44 o 12 0 2 2251.11 2684.41 103.74 o 14 0 2 5750.27 6072.73 205.96 o 16 0 2 728.91 859.24 34.89 o 18 0 2 1473.62 1687.13 63.37 o 20 0 2 3191.64 3304.72 117.80 o 22 0 2 3310.95 3277.25 116.53 o 24 0 2 125.76 107.20 14.77 o 26 0 2 94.21 90.79 18.71 o 28 0 2 36.18 34.57 16.66 o -31 1 2 1.98 7.43 8.44 o -29 1 2 255.66 299.42 17.37 o -27 1 2 1583.48 1747.63 57.31 o -25 1 2 1525.01 1622.13 53.61 o -23 1 2 341.25 382.93 20.43 o -21 1 2 1042.49 1267.78 129.53 o -19 1 2 0.05 718.14 569.56 o -17 1 2 1677.78 2314.68 179.32 o -15 1 2 1049.22 127.37 69.61 o -11 1 2 65.53 39.06 37.84 o -9 1 2 1691.45 1735.89 104.93 o -7 1 2 3309.84 4524.18 540.75 o -5 1 2 2.89 12.88 10.90 o -3 1 2 11455.29 10816.22 667.70 o -1 1 2 8037.21 7620.00 256.63 o 1 1 2 28712.49 27909.81 1029.32 o 3 1 2 781.77 805.31 31.43 o 5 1 2 3357.84 3961.70 171.02 o 7 1 2 72.88 141.04 27.37 o 9 1 2 2980.00 3325.22 178.67 o 11 1 2 89.82 95.10 19.23 o 13 1 2 13.09 14.69 3.28 o 15 1 2 1137.34 1139.75 34.59 o 17 1 2 132.17 142.19 8.91 o 19 1 2 422.01 412.27 17.57 o 21 1 2 2654.88 2735.16 77.80 o 23 1 2 569.81 600.95 27.95 o 25 1 2 277.64 254.96 15.09 o 27 1 2 1.14 8.72 9.15 o -30 2 2 5.45 10.15 7.12 o -28 2 2 431.54 501.89 24.12 o -26 2 2 0.77 4.04 6.50 o -24 2 2 381.98 447.39 21.40 o -22 2 2 23.40 24.91 6.27 o -20 2 2 450.08 537.81 27.46 o -18 2 2 106.32 122.51 27.46 o -16 2 2 36.64 44.09 26.30 o -14 2 2 1.01 -5.89 18.01 o -12 2 2 2207.49 2729.38 268.54 o -10 2 2 21.36 27.70 8.60 o -8 2 2 2460.01 2770.34 132.16 o -6 2 2 536.83 521.50 32.04 o -4 2 2 2307.63 2535.30 153.12 o -2 2 2 9897.07 10295.35 450.65 o 0 2 2 383.44 313.27 16.46 o 2 2 2 209.38 243.40 14.32 o 4 2 2 46.81 41.68 5.03 o 6 2 2 6175.85 5957.25 228.84 o 8 2 2 61.83 68.20 9.17 o 10 2 2 1036.99 1048.24 30.97 o 12 2 2 5945.78 5912.80 170.53 o 14 2 2 153.31 158.39 8.81 o 16 2 2 2928.89 3174.07 88.81 o 18 2 2 22.48 35.29 5.80 o 20 2 2 53.98 48.97 6.75 o 22 2 2 31.02 33.34 6.45 o 24 2 2 330.07 353.15 18.21 o 26 2 2 155.11 148.31 10.86 o 28 2 2 1.39 13.60 12.02 o -29 3 2 345.35 372.68 23.84 o -27 3 2 1.89 10.45 6.87 o -25 3 2 1061.86 1240.54 45.59 o -23 3 2 759.10 715.17 34.76 o -21 3 2 196.61 236.25 17.35 o -19 3 2 1190.17 1339.48 47.45 o -17 3 2 462.94 479.44 39.43 o -15 3 2 146.74 185.89 15.58 o -13 3 2 436.46 516.84 27.70 o -11 3 2 8.42 3.30 6.67 o -9 3 2 919.89 961.87 129.39 o -7 3 2 2315.92 2419.33 238.43 o -5 3 2 2235.72 2207.78 92.53 o -3 3 2 2439.25 2452.92 113.58 o -1 3 2 1402.58 1530.67 61.53 o 1 3 2 2524.99 2814.83 127.99 o 3 3 2 2634.83 2877.69 131.77 o 5 3 2 1070.51 1086.18 48.53 o 7 3 2 457.36 468.82 18.20 o 9 3 2 210.14 202.80 9.97 o 11 3 2 206.77 198.40 10.00 o 13 3 2 0.26 -2.09 4.18 o 15 3 2 177.67 185.30 10.16 o 17 3 2 494.36 558.01 20.12 o 19 3 2 0.05 -2.48 4.95 o 21 3 2 46.08 43.79 7.25 o 23 3 2 405.58 401.46 18.84 o 25 3 2 212.24 235.53 15.92 o 27 3 2 105.27 89.51 24.41 o -28 4 2 86.09 76.21 9.71 o -26 4 2 0.38 -0.04 6.72 o -24 4 2 0.77 -1.80 6.85 o -22 4 2 55.52 52.59 6.96 o -20 4 2 15.26 12.67 6.64 o -18 4 2 128.67 130.67 12.61 o -16 4 2 114.73 115.83 16.49 o -14 4 2 1380.73 1528.03 73.72 o -12 4 2 31.76 34.03 13.04 o -10 4 2 883.19 851.20 39.39 o -8 4 2 204.66 214.14 13.77 o -6 4 2 337.57 308.92 78.91 o -4 4 2 2850.54 2842.73 86.01 o -2 4 2 396.86 327.30 13.65 o 0 4 2 3206.77 3185.16 83.34 o 2 4 2 1622.86 1596.37 44.43 o 4 4 2 211.95 277.88 12.88 o 6 4 2 1228.25 1199.57 35.52 o 8 4 2 1443.52 1420.87 39.77 o 10 4 2 147.60 150.30 9.98 o 12 4 2 22.09 19.74 5.73 o 14 4 2 397.27 434.48 18.07 o 16 4 2 784.63 848.40 35.00 o 18 4 2 152.79 173.76 11.06 o 20 4 2 357.77 356.07 19.59 o 22 4 2 77.19 87.49 9.14 o 24 4 2 67.15 94.70 29.47 o -25 5 2 0.12 5.09 7.02 o -23 5 2 327.62 364.94 19.32 o -21 5 2 984.13 1071.34 42.16 o -19 5 2 158.02 154.43 11.42 o -17 5 2 519.12 518.44 27.77 o -15 5 2 5.96 4.89 6.93 o -13 5 2 132.92 120.26 11.27 o -11 5 2 95.90 134.63 13.92 o -9 5 2 12.44 14.72 7.19 o -7 5 2 0.36 6.30 7.97 o -5 5 2 717.93 829.35 31.39 o -3 5 2 668.53 727.38 52.10 o -1 5 2 68.49 77.13 8.98 o 1 5 2 52.16 56.57 7.00 o 3 5 2 292.90 354.51 15.95 o 5 5 2 1230.91 1201.43 39.57 o 7 5 2 86.83 82.70 8.31 o 9 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