data_2240230 _cell_angle_alpha 91.016 _cell_angle_beta 104.049 _cell_angle_gamma 116.004 _cell_length_a 8.6099 _cell_length_b 9.3435 _cell_length_c 14.5279 _exptl_crystal_F_000 524.00 _reflns_d_resolution_high 0.7710 _cod_data_source_file gk2619Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08br35 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.16 _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' 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 3967.34 4216.98 89.53 o 3 0 0 3579.72 3443.87 69.59 o 4 0 0 14515.99 14882.60 273.82 o 5 0 0 5995.68 5815.95 132.97 o 6 0 0 138.65 151.47 41.01 o 7 0 0 84.24 108.81 40.47 o 8 0 0 2115.91 2249.23 165.22 o 9 0 0 990.28 765.14 80.20 o -10 1 0 284.76 106.85 61.30 o -9 1 0 1319.10 1411.69 110.14 o -8 1 0 3207.10 3291.03 136.00 o -7 1 0 863.32 886.12 72.47 o -6 1 0 7.22 -3.04 11.28 o -5 1 0 6867.56 6973.15 140.68 o -4 1 0 9990.54 9926.53 190.27 o -3 1 0 7810.74 7736.95 162.57 o -2 1 0 59.88 71.23 7.59 o 1 1 0 1169.76 1134.63 23.63 o 2 1 0 1744.56 1742.98 36.33 o 3 1 0 138.83 141.55 19.75 o 4 1 0 1955.73 2034.42 54.49 o 5 1 0 184.63 186.25 20.22 o 6 1 0 1335.79 1307.14 59.69 o 7 1 0 91.96 67.84 37.95 o 8 1 0 0.44 74.26 64.62 o 9 1 0 106.74 102.64 77.98 o -10 2 0 22.43 11.02 76.98 o -9 2 0 92.35 61.06 33.51 o -8 2 0 188.81 111.15 34.84 o -7 2 0 2474.76 2530.84 85.77 o -6 2 0 18.61 33.42 16.71 o -5 2 0 285.22 282.66 28.86 o -4 2 0 238.34 278.17 12.89 o -3 2 0 143.12 152.71 7.81 o -2 2 0 68.17 108.49 15.19 o -1 2 0 3228.46 3524.16 62.29 o 0 2 0 7333.16 7100.34 123.28 o 1 2 0 218.35 246.10 8.59 o 2 2 0 2020.02 2153.72 38.49 o 3 2 0 1357.62 1409.63 54.68 o 4 2 0 2009.04 2140.66 58.81 o 5 2 0 1805.90 1864.06 60.76 o 6 2 0 60.01 60.47 34.93 o 7 2 0 7.71 -2.67 43.68 o 8 2 0 1864.64 1896.56 152.55 o -10 3 0 107.60 76.82 54.74 o -9 3 0 330.78 298.13 40.44 o -8 3 0 1529.48 1459.32 71.84 o -7 3 0 836.93 808.10 34.17 o -6 3 0 171.88 164.04 18.16 o -5 3 0 3787.83 3994.19 79.13 o -4 3 0 5945.44 6074.85 103.77 o -3 3 0 9462.84 9635.51 170.84 o -2 3 0 8697.69 9261.10 164.06 o -1 3 0 4712.72 4813.00 95.57 o 0 3 0 10821.75 10527.80 182.35 o 1 3 0 13411.30 13037.59 206.74 o 2 3 0 1848.83 1665.57 32.01 o 3 3 0 273.86 299.70 18.23 o 4 3 0 4956.15 5280.44 127.80 o 5 3 0 4312.43 4495.06 138.24 o 6 3 0 1538.93 1506.90 79.13 o 7 3 0 34.84 27.89 65.49 o 8 3 0 341.34 160.69 116.96 o -10 4 0 104.17 55.46 71.39 o -9 4 0 1304.53 1399.89 98.73 o -8 4 0 2509.98 2575.15 100.25 o -7 4 0 8475.91 8529.40 207.08 o -6 4 0 81.17 96.10 21.26 o -5 4 0 487.82 501.31 21.48 o -4 4 0 19699.67 20609.21 328.71 o -3 4 0 22921.20 24054.43 369.30 o -2 4 0 9006.91 9479.83 176.42 o -1 4 0 102.42 71.75 9.49 o 0 4 0 2354.66 2284.83 37.08 o 1 4 0 22401.91 22383.08 319.87 o 2 4 0 1789.88 1821.19 45.11 o 3 4 0 1674.69 1636.46 51.42 o 4 4 0 216.11 208.85 25.82 o 5 4 0 1355.29 1534.77 119.99 o 6 4 0 943.85 959.94 121.51 o 7 4 0 159.53 148.67 72.66 o -10 5 0 107.48 118.18 55.26 o -9 5 0 578.49 519.35 55.48 o -8 5 0 1076.85 983.03 68.35 o -7 5 0 5206.29 5308.10 151.07 o -6 5 0 214.67 212.29 20.32 o -5 5 0 494.59 473.37 23.34 o -4 5 0 670.68 650.90 22.78 o -3 5 0 2678.54 2853.88 51.42 o -2 5 0 609.46 546.88 17.42 o -1 5 0 1051.05 1130.99 72.91 o 0 5 0 326.52 302.19 18.98 o 1 5 0 17.91 20.83 7.59 o 2 5 0 542.06 504.52 28.94 o 3 5 0 522.88 486.05 29.84 o 4 5 0 184.49 144.65 34.93 o 5 5 0 16.78 38.35 39.07 o 6 5 0 250.24 221.76 85.06 o -10 6 0 166.06 117.31 59.24 o -9 6 0 697.69 699.72 63.01 o -8 6 0 784.45 805.31 62.27 o -7 6 0 556.66 523.22 66.83 o -6 6 0 110.59 109.36 17.18 o -5 6 0 32.80 57.15 16.79 o -4 6 0 2396.27 2430.39 55.36 o -3 6 0 476.80 406.79 33.42 o -2 6 0 1492.44 1496.80 71.39 o -1 6 0 0.02 29.22 20.70 o 0 6 0 348.52 282.38 25.78 o 1 6 0 5316.56 5291.38 116.35 o 2 6 0 725.42 631.61 46.00 o 3 6 0 1022.88 1005.51 85.06 o 4 6 0 775.55 809.43 62.76 o 5 6 0 1439.91 1294.21 107.64 o -10 7 0 402.34 342.82 69.45 o -9 7 0 84.97 65.68 34.72 o -8 7 0 1166.55 1247.05 86.45 o -7 7 0 4414.97 4595.94 384.28 o -6 7 0 2550.70 2614.75 93.42 o -5 7 0 175.87 182.93 27.34 o -4 7 0 2652.04 2655.10 138.22 o -3 7 0 5275.09 5319.07 124.11 o -2 7 0 5432.16 5219.96 186.27 o -1 7 0 1531.50 1549.24 141.26 o 0 7 0 2035.78 2060.25 94.40 o 1 7 0 2947.26 3117.87 122.70 o 2 7 0 3007.32 3121.98 129.67 o 3 7 0 895.93 859.52 88.32 o 4 7 0 34.78 59.82 36.04 o 5 7 0 822.94 817.17 185.31 o -10 8 0 679.16 589.33 112.40 o -9 8 0 259.95 318.97 72.91 o -8 8 0 862.50 855.79 73.63 o -7 8 0 1391.10 1395.28 85.20 o -6 8 0 4629.59 4999.06 175.86 o -5 8 0 273.17 286.19 29.28 o -4 8 0 206.37 154.99 15.04 o -3 8 0 3668.44 3851.05 164.11 o -2 8 0 4538.12 4590.99 132.35 o -1 8 0 2294.79 2340.35 97.72 o 0 8 0 629.55 604.12 64.86 o 1 8 0 2.00 -6.39 52.33 o 2 8 0 1439.07 1386.14 159.48 o 3 8 0 72.60 3.04 58.33 o -10 9 0 242.57 203.53 72.91 o -9 9 0 526.46 397.95 121.51 o -8 9 0 34.24 57.72 54.68 o -7 9 0 82.53 63.79 42.53 o -6 9 0 1028.49 972.09 75.94 o -5 9 0 439.00 531.61 60.76 o -4 9 0 794.77 756.41 45.57 o -3 9 0 48.41 70.06 44.05 o -2 9 0 53.15 69.98 37.97 o -1 9 0 182.42 96.80 32.01 o 0 9 0 517.52 488.50 82.02 o 1 9 0 28.69 17.19 61.89 o 2 9 0 482.34 452.77 112.40 o -9 10 0 4.44 3.04 66.83 o -8 10 0 729.60 601.48 109.36 o -7 10 0 796.54 835.39 118.47 o -6 10 0 1744.52 1695.09 127.59 o -5 10 0 28.95 15.19 24.30 o -4 10 0 46.44 27.34 48.60 o -3 10 0 1551.63 1559.55 208.09 o -2 10 0 1386.90 1602.09 115.44 o -1 10 0 1389.58 1242.87 113.79 o 0 10 0 12.30 67.67 77.55 o 1 10 0 231.13 352.38 157.97 o -8 11 0 4.08 27.34 51.64 o -7 11 0 629.97 425.29 82.02 o -6 11 0 1803.31 1670.79 249.10 o -5 11 0 1187.10 1221.19 288.59 o -4 11 0 210.16 268.42 67.59 o -3 11 0 513.29 444.82 91.13 o -2 11 0 1395.69 1213.13 123.03 o -1 11 0 977.24 1013.56 168.60 o -6 12 0 114.97 224.80 136.70 o -5 12 0 1083.43 940.77 158.91 o -4 12 0 410.38 302.17 198.98 o 4 -12 1 649.09 499.27 112.63 o 5 -12 1 1482.13 1320.85 256.69 o 6 -12 1 161.18 243.02 167.08 o 1 -11 1 2545.34 2391.12 212.65 o 2 -11 1 927.29 777.83 89.34 o 3 -11 1 79.24 61.27 138.22 o 4 -11 1 812.68 764.85 98.73 o 5 -11 1 2591.88 2724.90 276.44 o 6 -11 1 1806.38 2132.53 294.67 o 7 -11 1 219.12 188.34 66.83 o 8 -11 1 469.11 431.37 94.17 o -1 -10 1 11.36 -53.35 78.38 o 0 -10 1 21.18 25.90 73.47 o 1 -10 1 1925.84 1783.56 150.51 o 2 -10 1 566.01 625.44 70.69 o 3 -10 1 488.21 477.77 94.17 o 4 -10 1 228.03 276.44 72.91 o 5 -10 1 308.99 303.78 39.49 o 6 -10 1 664.37 716.92 82.02 o 7 -10 1 62.72 -12.15 57.72 o 8 -10 1 0.40 9.11 57.72 o 9 -10 1 27.22 3.04 69.87 o -2 -9 1 66.05 246.06 78.98 o -1 -9 1 122.56 119.02 83.05 o 0 -9 1 76.75 103.22 42.56 o 1 -9 1 471.35 422.06 46.15 o 2 -9 1 122.74 93.64 36.33 o 3 -9 1 13.30 -27.54 27.54 o 4 -9 1 691.92 716.71 42.70 o 5 -9 1 720.66 704.77 127.59 o 6 -9 1 1460.28 1524.97 91.13 o 7 -9 1 183.16 179.23 63.79 o 8 -9 1 331.09 264.29 75.94 o 9 -9 1 1569.50 1658.64 136.70 o -4 -8 1 849.76 837.98 206.57 o -3 -8 1 823.14 882.40 110.61 o -2 -8 1 1698.30 1634.06 130.98 o -1 -8 1 145.11 107.18 41.02 o 0 -8 1 203.78 198.58 56.20 o 1 -8 1 5800.73 5814.63 181.64 o 2 -8 1 2308.71 2433.04 80.87 o 3 -8 1 2041.16 2018.04 70.50 o 4 -8 1 485.87 439.26 45.57 o 5 -8 1 3262.30 3416.14 139.29 o 6 -8 1 7704.58 7722.07 315.93 o 7 -8 1 1283.13 1339.67 112.40 o 8 -8 1 73.76 0.00 42.53 o 9 -8 1 1268.79 1227.27 124.55 o 10 -8 1 2221.31 1989.76 161.00 o -5 -7 1 94.73 94.17 157.97 o -4 -7 1 517.39 317.98 85.06 o -3 -7 1 3668.28 3866.65 197.46 o -2 -7 1 4930.39 5023.16 174.63 o -1 -7 1 2090.91 2244.93 89.70 o 0 -7 1 30.33 -20.28 34.93 o 1 -7 1 5389.03 5468.04 140.39 o 2 -7 1 9542.80 9295.85 234.28 o 3 -7 1 2984.83 2985.05 145.81 o 4 -7 1 263.01 218.89 17.18 o 5 -7 1 3202.02 3299.75 104.03 o 6 -7 1 3668.60 3564.79 145.54 o 7 -7 1 1784.10 1860.92 81.78 o 8 -7 1 176.70 194.40 42.53 o 9 -7 1 5.47 43.59 37.45 o 10 -7 1 297.65 301.61 69.87 o 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161.24 o -7 -4 1 482.68 544.46 108.59 o -6 -4 1 3459.80 3788.78 206.47 o -5 -4 1 1298.58 1245.66 75.30 o -4 -4 1 37.26 75.24 20.22 o -3 -4 1 6066.23 5995.37 212.65 o -2 -4 1 5594.10 5456.14 271.88 o -1 -4 1 17423.61 17536.63 267.75 o 0 -4 1 529.53 543.85 44.05 o 1 -4 1 2552.80 2518.33 45.11 o 2 -4 1 20808.92 20775.84 335.70 o 3 -4 1 10384.43 10446.60 177.35 o 4 -4 1 5042.02 5147.16 87.76 o 5 -4 1 1742.92 1775.52 54.68 o 6 -4 1 5576.79 5690.18 135.38 o 7 -4 1 6027.92 6192.89 155.01 o 8 -4 1 933.40 988.10 57.84 o 9 -4 1 149.60 149.18 44.97 o 10 -4 1 751.10 646.02 198.98 o -8 -3 1 62.34 72.48 76.05 o -7 -3 1 123.52 57.99 68.48 o -6 -3 1 6596.68 6751.33 253.40 o -5 -3 1 3045.04 3172.51 96.66 o -4 -3 1 467.39 492.08 27.68 o -3 -3 1 696.72 691.12 26.79 o -2 -3 1 12998.25 13534.25 210.03 o -1 -3 1 9844.16 9776.00 137.02 o 0 -3 1 6577.16 6191.52 96.59 o 1 -3 1 340.02 381.54 10.74 o 2 -3 1 2205.91 2208.89 40.14 o 3 -3 1 5639.40 5618.54 132.14 o 4 -3 1 1037.09 1025.51 24.63 o 5 -3 1 420.70 437.95 20.32 o 6 -3 1 197.41 192.60 19.75 o 7 -3 1 7.27 8.28 10.55 o 8 -3 1 642.10 597.57 54.50 o 9 -3 1 1.60 -30.56 60.76 o 10 -3 1 82.45 100.16 72.49 o -8 -2 1 410.69 375.30 107.15 o -7 -2 1 322.21 318.88 63.34 o -6 -2 1 293.38 290.41 32.01 o -5 -2 1 93.74 97.89 19.65 o -4 -2 1 174.16 188.79 16.00 o -3 -2 1 1066.81 1050.41 33.42 o -2 -2 1 1311.02 1446.43 53.16 o -1 -2 1 121.19 123.31 7.59 o 0 -2 1 330.99 312.97 12.15 o 1 -2 1 3478.69 3592.90 70.01 o 2 -2 1 6081.22 6297.16 109.30 o 3 -2 1 1046.58 1037.91 27.92 o 4 -2 1 2530.61 2632.80 56.17 o 5 -2 1 604.82 571.59 28.05 o 6 -2 1 264.10 278.60 65.31 o 7 -2 1 3491.43 3441.70 101.11 o 8 -2 1 210.99 239.21 32.86 o 9 -2 1 223.54 166.50 60.76 o 10 -2 1 361.68 223.46 78.94 o -9 -1 1 232.82 158.12 110.88 o -8 -1 1 43.33 -8.05 40.17 o -7 -1 1 95.16 74.91 44.61 o -6 -1 1 4259.93 4199.13 105.92 o -5 -1 1 2744.71 2795.45 79.50 o -4 -1 1 933.05 972.38 54.68 o -3 -1 1 51.67 59.31 10.55 o -2 -1 1 10370.53 10593.22 198.62 o -1 -1 1 12272.00 12615.45 236.58 o 1 -1 1 401.07 436.09 18.23 o 2 -1 1 569.19 544.39 33.42 o 3 -1 1 12782.32 12785.63 227.07 o 4 -1 1 10989.58 11366.45 220.12 o 5 -1 1 749.65 660.13 86.58 o 6 -1 1 2265.50 2244.18 64.86 o 7 -1 1 4502.55 4684.25 122.44 o 8 -1 1 5506.21 5764.83 186.06 o 9 -1 1 852.56 722.21 92.65 o -9 0 1 526.11 524.42 81.88 o -8 0 1 2178.24 1927.47 109.36 o -7 0 1 1301.96 1350.22 86.58 o -6 0 1 3580.71 3563.49 127.72 o -5 0 1 17847.04 18122.96 372.64 o -4 0 1 5817.49 5677.96 104.16 o -3 0 1 1358.60 1329.70 29.84 o -2 0 1 9198.08 9428.73 188.88 o 1 0 1 701.78 720.86 16.79 o 2 0 1 6193.93 6692.34 151.54 o 3 0 1 17408.50 18079.18 362.09 o 4 0 1 5551.37 5628.90 139.74 o 5 0 1 3204.80 3236.42 86.98 o 6 0 1 339.04 363.29 35.39 o 7 0 1 848.34 882.59 69.87 o 8 0 1 1934.26 1867.97 112.40 o 9 0 1 279.72 254.60 67.64 o -10 1 1 509.13 303.81 93.78 o -9 1 1 1700.71 1462.26 114.05 o -8 1 1 1182.64 1181.14 71.28 o -7 1 1 67.08 83.45 33.58 o -6 1 1 458.00 427.26 51.64 o -5 1 1 5071.38 5006.63 116.05 o -4 1 1 2701.07 2452.10 54.74 o -3 1 1 3540.27 3725.10 77.85 o -2 1 1 3435.74 3673.21 66.49 o 0 1 1 252.84 246.06 9.11 o 1 1 1 10088.79 10468.47 188.99 o 2 1 1 1562.54 1741.84 37.95 o 3 1 1 0.23 6.41 10.63 o 4 1 1 288.98 291.63 19.33 o 5 1 1 31.95 45.57 20.22 o 6 1 1 268.20 269.38 48.60 o 7 1 1 13.70 -13.02 30.38 o 8 1 1 314.43 237.21 72.91 o 9 1 1 1.95 -3.98 96.33 o -10 2 1 78.56 3.71 63.79 o -9 2 1 234.65 192.03 41.26 o -8 2 1 191.18 185.31 59.78 o -7 2 1 1362.01 1314.92 107.84 o -6 2 1 38.76 39.80 18.72 o -5 2 1 688.15 711.59 25.28 o -4 2 1 24.65 28.10 9.11 o -3 2 1 299.50 359.39 18.23 o -2 2 1 9848.97 9875.46 166.52 o -1 2 1 16.44 21.94 2.72 o 0 2 1 6596.64 6176.45 94.70 o 1 2 1 17.69 19.86 4.30 o 2 2 1 1.82 10.63 6.44 o 3 2 1 6639.72 6796.33 132.97 o 4 2 1 5743.32 6173.00 157.00 o 5 2 1 4867.90 5065.28 135.28 o 6 2 1 3.59 -7.59 23.63 o 7 2 1 398.28 400.20 54.74 o 8 2 1 1887.52 1604.62 183.79 o -10 3 1 1071.78 1045.56 133.66 o -9 3 1 1990.05 1808.38 87.85 o -8 3 1 1584.33 1613.91 118.47 o 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