data_2240226 _cell_angle_alpha 90.000 _cell_angle_beta 93.263 _cell_angle_gamma 90.000 _cell_length_a 4.6205 _cell_length_b 21.9423 _cell_length_c 21.1737 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file hg5418Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JK583 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.31 _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+1/2, -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 1 -26 0 106.08 150.19 57.61 o 1 -25 0 315.85 326.27 73.15 o 2 -25 0 7.10 1.29 33.02 o 0 -24 0 136.58 160.55 52.44 o 1 -24 0 14.53 29.78 38.19 o 2 -24 0 16.08 0.00 31.07 o 1 -23 0 104.39 122.35 51.14 o 2 -23 0 13.19 49.20 36.90 o 3 -23 0 59.14 74.79 31.06 o 0 -22 0 82.32 112.56 40.78 o 1 -22 0 300.09 267.89 51.79 o 2 -22 0 136.87 191.44 60.53 o 3 -22 0 37.99 14.03 25.89 o 1 -21 0 647.10 694.99 63.40 o 2 -21 0 141.80 121.52 47.90 o 3 -21 0 3.25 0.00 22.20 o 0 -20 0 158.37 159.92 36.90 o 1 -20 0 394.46 417.79 49.68 o 2 -20 0 73.95 25.00 40.14 o 3 -20 0 347.72 330.73 45.98 o 1 -19 0 366.90 364.74 67.36 o 2 -19 0 179.07 232.12 30.40 o 3 -19 0 221.44 238.36 50.17 o 4 -19 0 21.44 143.71 59.56 o 0 -18 0 337.55 314.42 41.01 o 1 -18 0 150.77 170.83 26.30 o 2 -18 0 248.21 259.26 31.18 o 3 -18 0 29.69 0.00 18.77 o 4 -18 0 16.56 18.13 44.67 o 1 -17 0 503.14 553.38 42.12 o 2 -17 0 84.61 81.93 19.17 o 3 -17 0 4.51 13.50 19.52 o 4 -17 0 35.00 29.78 43.37 o 0 -16 0 352.31 352.61 33.37 o 1 -16 0 577.16 529.81 34.37 o 2 -16 0 471.77 405.31 55.10 o 3 -16 0 95.22 110.56 31.09 o 4 -16 0 198.30 220.10 66.68 o 1 -15 0 288.54 298.54 31.49 o 2 -15 0 251.98 235.22 26.88 o 3 -15 0 114.55 117.08 20.48 o 4 -15 0 8.21 34.31 39.49 o 0 -14 0 1359.17 1687.54 82.88 o 1 -14 0 21.85 21.11 11.08 o 2 -14 0 268.85 249.88 27.14 o 3 -14 0 695.88 690.97 59.87 o 4 -14 0 38.59 68.62 44.02 o 1 -13 0 445.02 501.45 26.51 o 2 -13 0 454.20 440.90 33.81 o 3 -13 0 100.19 89.99 12.49 o 4 -13 0 373.95 479.05 77.68 o 0 -12 0 502.49 650.64 37.48 o 1 -12 0 23.16 27.79 9.07 o 2 -12 0 303.56 319.86 27.26 o 3 -12 0 582.11 532.94 65.06 o 4 -12 0 348.55 279.20 41.17 o 5 -12 0 1.39 26.54 40.14 o 1 -11 0 2785.30 2818.92 80.31 o 2 -11 0 588.23 601.73 52.89 o 3 -11 0 1284.02 1268.48 136.59 o 4 -11 0 274.80 360.42 46.88 o 5 -11 0 125.13 73.15 42.73 o 0 -10 0 1860.75 1857.56 60.43 o 1 -10 0 946.42 895.63 33.35 o 2 -10 0 337.75 369.72 27.10 o 3 -10 0 278.41 302.38 93.87 o 4 -10 0 19.25 0.00 17.62 o 5 -10 0 54.18 166.37 47.90 o 1 -9 0 1630.17 1666.63 54.93 o 2 -9 0 999.72 986.15 34.20 o 3 -9 0 128.99 132.17 29.13 o 4 -9 0 121.47 181.79 87.39 o 5 -9 0 73.64 103.58 42.08 o 0 -8 0 5485.02 5212.66 162.01 o 1 -8 0 987.72 928.58 41.44 o 2 -8 0 653.74 678.39 35.61 o 3 -8 0 10.02 7.71 14.63 o 4 -8 0 95.00 123.55 27.67 o 5 -8 0 25.10 28.48 27.19 o 1 -7 0 1110.12 1100.46 38.88 o 2 -7 0 832.38 738.17 39.11 o 3 -7 0 384.33 385.42 33.21 o 4 -7 0 239.84 225.69 42.08 o 5 -7 0 326.72 345.04 59.56 o 0 -6 0 1757.79 1761.39 62.85 o 1 -6 0 1363.01 1357.25 43.22 o 2 -6 0 1239.99 1378.82 51.41 o 3 -6 0 85.77 181.11 25.51 o 4 -6 0 6.69 5.88 17.23 o 5 -6 0 348.35 312.67 53.73 o 1 -5 0 3878.27 3739.71 85.09 o 2 -5 0 1688.15 1596.52 53.41 o 3 -5 0 143.77 124.29 17.52 o 4 -5 0 118.88 172.28 39.49 o 5 -5 0 203.60 201.98 44.02 o 0 -4 0 63154.80 63360.61 1753.28 o 1 -4 0 4766.91 4669.88 117.63 o 2 -4 0 1195.94 1203.12 41.87 o 3 -4 0 168.99 159.79 18.17 o 4 -4 0 331.15 361.76 38.52 o 5 -4 0 85.70 109.40 33.66 o 1 -3 0 3959.38 3636.04 68.69 o 2 -3 0 402.88 406.93 41.29 o 3 -3 0 93.44 97.18 14.51 o 4 -3 0 283.76 304.94 25.50 o 5 -3 0 19.27 40.14 23.95 o 0 -2 0 2.78 0.00 4.86 o 1 -2 0 33624.41 32479.01 747.27 o 2 -2 0 369.68 321.31 18.05 o 3 -2 0 183.18 177.47 15.47 o 4 -2 0 20.16 9.29 10.11 o 5 -2 0 171.93 191.62 35.60 o 1 -1 0 820.87 781.41 25.18 o 2 -1 0 37.23 16.95 6.80 o 3 -1 0 120.95 123.57 11.56 o 4 -1 0 39.02 42.63 22.45 o 5 -1 0 145.02 114.58 28.48 o 4 0 0 47.11 48.23 10.15 o 5 0 0 65.87 119.76 25.25 o 4 1 0 34.81 31.19 13.40 o 5 1 0 140.58 119.76 23.95 o 0 2 0 1.13 0.00 2.32 o 1 2 0 33607.71 31486.92 1334.21 o 5 2 0 171.53 152.13 24.60 o 1 3 0 3898.46 3658.80 93.55 o 5 3 0 18.08 6.47 13.59 o 0 4 0 63125.43 60279.64 1396.30 o 1 4 0 4778.49 4928.38 119.28 o 2 4 0 1187.26 1157.65 38.45 o 5 4 0 89.19 95.16 20.72 o 1 5 0 3919.15 3859.71 62.24 o 2 5 0 1665.94 1631.32 54.70 o 3 5 0 134.99 113.25 12.12 o 4 5 0 112.06 122.45 13.45 o 5 5 0 201.00 183.85 26.54 o 0 6 0 1810.41 1629.39 64.54 o 1 6 0 1353.21 1356.00 39.68 o 2 6 0 1233.78 1336.32 44.59 o 3 6 0 86.26 185.79 16.48 o 4 6 0 6.26 14.19 9.31 o 5 6 0 343.55 362.52 40.14 o 1 7 0 1133.07 1104.31 24.65 o 2 7 0 847.71 812.34 38.32 o 3 7 0 394.75 398.21 27.67 o 4 7 0 242.20 230.64 21.91 o 5 7 0 326.00 332.10 40.78 o 0 8 0 5478.91 5303.02 134.65 o 1 8 0 998.91 976.17 24.34 o 2 8 0 652.98 677.11 32.45 o 3 8 0 13.24 4.18 9.95 o 4 8 0 98.10 134.00 28.48 o 5 8 0 23.97 38.84 20.07 o 1 9 0 1659.30 1639.19 36.26 o 2 9 0 1007.73 1073.53 42.73 o 3 9 0 129.69 124.62 19.45 o 4 9 0 126.01 138.53 31.07 o 5 9 0 76.52 117.17 33.02 o 0 10 0 1886.08 1879.82 61.16 o 1 10 0 940.22 928.95 30.01 o 2 10 0 330.54 373.89 28.70 o 3 10 0 272.22 273.21 44.34 o 4 10 0 18.45 0.00 20.07 o 5 10 0 53.04 89.98 31.72 o 1 11 0 2776.09 2907.16 61.48 o 2 11 0 598.00 616.10 33.08 o 3 11 0 1300.48 1305.08 89.34 o 4 11 0 275.49 336.63 51.14 o 5 11 0 127.18 141.12 38.84 o 0 12 0 524.17 645.23 53.41 o 1 12 0 21.85 18.09 8.19 o 2 12 0 299.49 272.95 23.61 o 3 12 0 582.48 544.43 64.74 o 4 12 0 345.87 341.81 55.03 o 5 12 0 1.46 17.48 26.54 o 1 13 0 453.63 455.82 26.31 o 2 13 0 476.69 428.44 40.10 o 3 13 0 94.37 63.44 29.13 o 4 13 0 368.93 334.68 56.97 o 0 14 0 1347.25 1525.59 60.21 o 1 14 0 24.52 24.80 9.92 o 2 14 0 263.36 252.30 16.58 o 3 14 0 681.85 555.43 73.80 o 4 14 0 38.36 5.18 27.19 o 1 15 0 297.92 281.17 22.50 o 2 15 0 248.66 228.74 17.89 o 3 15 0 113.96 110.05 38.19 o 4 15 0 8.87 33.02 31.72 o 0 16 0 350.86 326.05 40.09 o 1 16 0 565.52 533.77 36.24 o 2 16 0 462.82 428.90 35.14 o 3 16 0 98.08 50.49 33.02 o 4 16 0 201.14 218.81 56.32 o 1 17 0 496.33 477.48 39.75 o 2 17 0 86.31 123.17 21.96 o 3 17 0 5.01 0.00 28.48 o 4 17 0 33.20 16.18 34.96 o 0 18 0 332.94 370.56 47.58 o 1 18 0 147.61 149.11 27.57 o 2 18 0 256.91 218.46 31.07 o 3 18 0 29.14 66.03 40.78 o 4 18 0 17.46 76.39 42.08 o 1 19 0 360.97 380.85 52.90 o 2 19 0 175.98 183.36 28.72 o 3 19 0 223.57 158.60 55.03 o 4 19 0 23.68 86.75 47.26 o 0 20 0 158.61 132.06 56.64 o 1 20 0 386.67 319.61 36.45 o 2 20 0 70.82 41.96 19.63 o 3 20 0 356.17 275.78 70.56 o 1 21 0 648.17 577.87 132.71 o 2 21 0 143.73 203.85 59.23 o 3 21 0 3.32 0.00 37.55 o 0 22 0 80.77 47.26 34.96 o 1 22 0 300.77 365.39 45.99 o 2 22 0 139.00 165.12 31.92 o 3 22 0 36.70 59.56 51.79 o 1 23 0 110.37 90.85 25.92 o 2 23 0 12.39 16.51 20.72 o 3 23 0 57.52 33.02 49.20 o 0 24 0 137.97 183.20 55.03 o 1 24 0 14.08 19.42 20.37 o 2 24 0 15.99 33.26 25.25 o 1 25 0 313.60 321.78 43.50 o 2 25 0 6.87 0.00 20.96 o 0 26 0 35.24 0.00 33.02 o 1 26 0 107.91 141.10 61.82 o -1 -26 1 36.89 38.84 43.37 o 1 -26 1 306.47 301.67 70.56 o -2 -25 1 51.59 21.36 36.25 o -1 -25 1 41.37 79.63 48.55 o 0 -25 1 41.16 49.20 29.75 o 1 -25 1 164.02 188.38 56.97 o 2 -25 1 128.34 251.82 64.74 o -2 -24 1 18.14 0.00 33.66 o -1 -24 1 372.40 310.09 73.15 o 0 -24 1 54.30 60.54 30.13 o 1 -24 1 330.26 376.76 73.80 o 2 -24 1 61.96 97.10 46.61 o -3 -23 1 49.02 57.90 30.79 o -2 -23 1 71.12 138.53 50.49 o -1 -23 1 133.51 192.27 55.67 o 0 -23 1 163.20 126.61 30.17 o 1 -23 1 266.18 163.20 37.92 o 2 -23 1 93.79 116.52 45.96 o -3 -22 1 3.58 42.05 50.17 o -2 -22 1 95.81 118.44 34.25 o -1 -22 1 133.82 115.23 47.26 o 0 -22 1 41.91 71.75 20.30 o 1 -22 1 264.07 280.50 49.52 o 2 -22 1 446.70 485.91 59.90 o 3 -22 1 148.04 169.97 38.51 o -3 -21 1 37.06 23.62 24.15 o -2 -21 1 31.99 26.01 25.39 o -1 -21 1 155.58 116.96 30.51 o 0 -21 1 61.75 35.84 17.30 o 1 -21 1 13.68 0.00 19.67 o 2 -21 1 48.95 25.39 26.89 o 3 -21 1 128.13 146.41 60.53 o -3 -20 1 212.02 167.15 45.96 o -2 -20 1 8.70 32.09 25.25 o -1 -20 1 673.46 794.07 56.18 o 0 -20 1 293.92 302.50 31.28 o 1 -20 1 454.78 497.77 45.81 o 2 -20 1 174.46 254.69 39.00 o 3 -20 1 50.49 37.65 30.75 o -4 -19 1 26.49 43.37 49.85 o -3 -19 1 127.55 149.62 32.64 o -2 -19 1 98.84 73.24 42.73 o -1 -19 1 174.73 201.98 25.27 o 0 -19 1 132.98 172.65 23.48 o 1 -19 1 232.08 299.48 53.96 o 2 -19 1 16.26 5.31 16.40 o 3 -19 1 111.99 106.79 95.81 o 4 -19 1 12.18 66.03 51.79 o -4 -18 1 29.59 0.00 40.78 o -3 -18 1 129.16 205.53 34.79 o -2 -18 1 41.80 41.38 25.62 o -1 -18 1 4.91 18.81 13.66 o 0 -18 1 258.55 230.71 36.63 o 1 -18 1 110.34 120.25 23.58 o 2 -18 1 49.81 78.07 21.76 o 3 -18 1 177.92 199.36 35.67 o 4 -18 1 191.68 52.44 52.44 o -4 -17 1 45.18 0.00 42.08 o -3 -17 1 203.20 169.43 31.35 o -2 -17 1 137.00 103.67 32.22 o -1 -17 1 329.86 312.84 28.29 o 0 -17 1 916.75 958.22 39.95 o 1 -17 1 56.33 41.30 32.38 o 2 -17 1 216.49 162.10 24.75 o 3 -17 1 494.93 459.89 64.76 o 4 -17 1 365.73 401.36 84.16 o -4 -16 1 34.80 0.00 37.55 o -3 -16 1 10.71 0.00 16.21 o -2 -16 1 95.99 73.58 58.08 o -1 -16 1 80.41 73.16 22.79 o 0 -16 1 672.75 691.85 33.17 o 1 -16 1 51.50 32.69 13.29 o 2 -16 1 79.87 64.30 19.48 o 3 -16 1 186.69 191.26 42.49 o 4 -16 1 5.72 3.88 39.49 o -4 -15 1 115.67 108.76 52.44 o -3 -15 1 357.53 324.37 30.04 o -2 -15 1 1206.21 1169.08 82.08 o -1 -15 1 38.00 31.86 11.48 o 0 -15 1 137.32 151.45 15.38 o 1 -15 1 14.62 14.58 11.21 o 2 -15 1 202.49 161.78 24.17 o 3 -15 1 40.95 24.73 14.67 o 4 -15 1 76.25 89.98 47.26 o -4 -14 1 450.82 497.82 81.57 o -3 -14 1 180.15 186.05 22.09 o -2 -14 1 15.97 17.16 12.16 o -1 -14 1 11.69 0.00 8.72 o 0 -14 1 769.56 722.90 30.94 o 1 -14 1 752.04 758.64 39.29 o 2 -14 1 217.16 220.85 26.11 o 3 -14 1 141.70 132.03 20.73 o 4 -14 1 13.73 0.00 32.37 o -4 -13 1 295.14 264.77 60.85 o -3 -13 1 170.70 161.58 15.13 o -2 -13 1 243.65 243.88 24.70 o -1 -13 1 1594.66 1519.44 46.72 o 0 -13 1 282.48 298.09 20.46 o 1 -13 1 321.83 331.56 22.07 o 2 -13 1 19.43 28.28 13.37 o 3 -13 1 147.60 123.93 18.84 o 4 -13 1 103.35 68.71 49.52 o -5 -12 1 24.40 13.59 33.66 o -4 -12 1 30.66 89.34 42.73 o -3 -12 1 88.86 18.32 17.83 o -2 -12 1 126.85 139.65 18.51 o -1 -12 1 382.97 387.07 20.93 o 0 -12 1 1380.70 1377.39 36.92 o 1 -12 1 218.24 227.33 27.78 o 2 -12 1 769.41 753.94 45.37 o 3 -12 1 382.27 397.56 19.08 o 4 -12 1 47.60 67.76 26.29 o 5 -12 1 27.37 0.00 33.66 o -5 -11 1 109.68 66.03 41.43 o -4 -11 1 84.97 86.53 27.00 o -3 -11 1 187.37 201.28 57.29 o -2 -11 1 685.06 681.22 33.05 o -1 -11 1 75.13 82.24 10.42 o 0 -11 1 340.34 331.83 18.27 o 1 -11 1 1449.29 1358.76 38.73 o 2 -11 1 141.36 129.55 15.59 o 3 -11 1 9.29 11.73 18.13 o 4 -11 1 282.37 313.21 66.35 o 5 -11 1 63.48 26.54 33.66 o -5 -10 1 5.59 0.00 29.13 o -4 -10 1 218.82 251.54 37.24 o -3 -10 1 13.58 0.85 14.63 o -2 -10 1 126.56 137.11 14.53 o -1 -10 1 2312.33 2389.50 58.37 o 0 -10 1 666.64 648.32 25.08 o 1 -10 1 3572.79 3577.79 88.64 o 2 -10 1 861.27 904.38 34.52 o 3 -10 1 43.83 30.97 29.45 o 4 -10 1 94.43 139.95 30.02 o 5 -10 1 25.57 0.00 25.89 o -5 -9 1 77.89 60.85 37.55 o -4 -9 1 52.64 40.81 23.95 o -3 -9 1 73.11 74.55 20.37 o -2 -9 1 860.52 886.09 29.29 o -1 -9 1 820.46 743.13 30.87 o 0 -9 1 563.22 536.71 21.42 o 1 -9 1 1947.61 1905.11 61.42 o 2 -9 1 966.41 1070.22 34.30 o 3 -9 1 386.28 332.72 38.20 o 4 -9 1 10.02 16.20 19.81 o 5 -9 1 99.66 78.98 35.60 o -5 -8 1 310.97 396.83 63.44 o -4 -8 1 227.08 288.88 37.64 o -3 -8 1 421.84 417.57 62.15 o -2 -8 1 463.23 492.99 24.20 o -1 -8 1 343.13 314.74 19.60 o 0 -8 1 7843.66 7328.89 127.02 o 1 -8 1 330.35 288.03 21.75 o 2 -8 1 315.86 316.09 17.92 o 3 -8 1 215.20 242.07 44.99 o 4 -8 1 86.15 60.20 23.35 o 5 -8 1 49.78 49.20 31.72 o -5 -7 1 141.86 100.99 35.60 o -4 -7 1 17.07 35.05 19.72 o -3 -7 1 28.40 32.16 12.89 o -2 -7 1 1155.74 1142.46 34.06 o -1 -7 1 851.42 778.80 30.56 o 0 -7 1 2837.37 2773.76 53.95 o 1 -7 1 106.04 94.35 13.19 o 2 -7 1 466.32 413.37 19.51 o 3 -7 1 25.85 17.01 11.79 o 4 -7 1 307.16 321.24 40.65 o 5 -7 1 4.13 27.19 31.07 o -5 -6 1 27.71 0.00 21.36 o -4 -6 1 3.17 0.00 15.54 o -3 -6 1 378.00 384.20 29.22 o -2 -6 1 822.57 847.40 35.38 o -1 -6 1 6949.82 6730.52 167.50 o 0 -6 1 1486.88 1450.75 31.32 o 1 -6 1 924.04 926.99 51.57 o 2 -6 1 448.20 459.13 18.59 o 3 -6 1 82.35 88.14 17.88 o 4 -6 1 222.14 226.90 34.24 o 5 -6 1 74.30 76.39 33.66 o -5 -5 1 239.20 253.12 45.96 o -4 -5 1 285.20 345.04 76.39 o -3 -5 1 78.23 95.03 25.36 o -2 -5 1 298.59 264.27 20.72 o -1 -5 1 3244.28 3098.59 70.00 o 0 -5 1 2444.95 2357.14 44.24 o 1 -5 1 961.59 953.91 29.05 o 2 -5 1 1115.59 1144.24 42.75 o 3 -5 1 265.83 267.93 24.39 o 4 -5 1 72.18 59.66 19.21 o 5 -5 1 282.86 214.92 45.32 o -5 -4 1 231.44 275.13 45.32 o -4 -4 1 275.14 248.00 32.25 o -3 -4 1 92.64 98.67 14.10 o -2 -4 1 1397.27 1457.02 55.19 o -1 -4 1 9702.31 9292.46 217.01 o 0 -4 1 1731.07 1632.40 41.52 o 1 -4 1 9196.45 8822.50 208.47 o 2 -4 1 1286.51 1263.82 43.50 o 3 -4 1 199.97 230.32 21.42 o 4 -4 1 193.17 165.02 28.62 o 5 -4 1 13.00 1.94 22.01 o -5 -3 1 73.27 83.51 27.19 o -4 -3 1 148.84 187.81 22.60 o -3 -3 1 94.45 84.69 13.91 o -2 -3 1 2322.76 2321.95 66.03 o -1 -3 1 3654.66 3601.07 67.27 o 0 -3 1 113.18 79.94 7.18 o 1 -3 1 7129.83 6736.00 164.00 o 2 -3 1 340.41 310.19 22.71 o 3 -3 1 405.61 382.62 26.26 o 4 -3 1 250.24 260.55 24.89 o 5 -3 1 46.56 38.19 24.60 o -5 -2 1 76.00 145.01 30.43 o -4 -2 1 427.25 436.69 27.71 o -3 -2 1 296.24 277.68 18.61 o -2 -2 1 25.09 49.75 8.42 o -1 -2 1 1504.65 1515.49 42.18 o 0 -2 1 652.02 671.23 17.05 o 1 -2 1 3945.80 3883.18 98.75 o 2 -2 1 1420.71 1454.71 45.65 o 3 -2 1 30.68 25.78 9.14 o 4 -2 1 71.11 72.34 14.68 o 5 -2 1 488.76 482.93 56.32 o -5 -1 1 45.01 25.89 18.77 o -4 -1 1 8.87 0.00 12.22 o -3 -1 1 323.68 305.69 15.79 o -1 -1 1 4004.52 3835.75 109.40 o 1 -1 1 1566.35 1592.31 52.44 o 2 -1 1 568.40 593.17 23.45 o 3 -1 1 246.04 228.35 17.26 o 4 -1 1 20.40 18.22 25.50 o 5 -1 1 372.39 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