data_2240126 _cell_angle_alpha 90.000 _cell_angle_beta 98.291 _cell_angle_gamma 90.000 _cell_length_a 21.3411 _cell_length_b 5.3728 _cell_length_c 19.9395 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8213 _cod_data_source_file lh5735Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DAPPHPH IPDS2 -100DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.22 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 2 0 0 2745.88 2808.67 187.27 o 4 0 0 1979.07 2143.99 89.04 o 6 0 0 54104.12 61041.75 2255.61 o 8 0 0 26430.20 31680.35 1044.96 o 10 0 0 6090.45 7465.75 239.34 o 12 0 0 0.79 16.22 49.15 o 14 0 0 1340.48 1430.92 96.47 o 16 0 0 6.28 -1.03 64.85 o 18 0 0 8.72 21.01 59.58 o 20 0 0 1312.97 1370.92 86.52 o 22 0 0 869.06 864.34 103.07 o 24 0 0 21.94 5.45 92.66 o 1 1 0 8201.51 8108.23 304.19 o 3 1 0 26784.14 24247.60 3210.28 o 5 1 0 19814.56 20115.79 1724.07 o 7 1 0 1165.91 1536.04 87.27 o 9 1 0 187.64 270.64 49.57 o 11 1 0 5520.75 6016.62 651.86 o 13 1 0 307.51 430.09 50.34 o 15 1 0 430.31 423.43 52.93 o 17 1 0 872.43 896.32 65.07 o 19 1 0 20.86 11.82 61.36 o 21 1 0 225.59 228.08 68.90 o 23 1 0 303.84 390.08 75.74 o 25 1 0 64.42 64.42 86.38 o 0 2 0 13395.35 12414.66 2476.04 o 2 2 0 16690.04 10671.29 1349.16 o 4 2 0 2876.97 2539.93 244.81 o 6 2 0 2733.01 2347.29 221.94 o 8 2 0 10325.51 9739.09 655.47 o 10 2 0 1040.33 1371.26 90.28 o 12 2 0 3115.22 3214.86 541.19 o 14 2 0 459.06 593.01 53.48 o 16 2 0 1016.16 904.00 70.58 o 18 2 0 163.60 221.23 50.70 o 20 2 0 1644.22 1632.28 97.67 o 22 2 0 648.74 677.80 75.14 o 24 2 0 48.01 29.30 57.12 o 1 3 0 678.11 527.46 67.09 o 3 3 0 10.65 11.61 29.47 o 5 3 0 2455.65 2391.50 353.21 o 7 3 0 265.07 250.55 28.69 o 9 3 0 1032.75 731.97 66.82 o 11 3 0 200.13 193.93 36.13 o 13 3 0 1456.63 1811.61 224.46 o 15 3 0 2426.91 2929.90 254.55 o 17 3 0 650.27 575.66 134.06 o 19 3 0 20.68 20.77 65.14 o 21 3 0 144.77 130.85 51.42 o 0 4 0 2374.94 2055.37 65.53 o 2 4 0 45.69 68.23 30.83 o 4 4 0 830.69 734.83 85.44 o 6 4 0 989.13 908.29 117.80 o 8 4 0 512.58 507.48 32.66 o 10 4 0 196.95 170.44 32.20 o 12 4 0 1695.07 1680.69 55.12 o 14 4 0 283.69 305.11 45.10 o 16 4 0 294.64 301.15 63.37 o 18 4 0 118.79 171.17 69.83 o 20 4 0 888.98 877.45 228.95 o 1 5 0 926.74 1252.36 55.46 o 3 5 0 519.94 634.37 44.64 o 5 5 0 16.37 26.16 43.03 o 7 5 0 7.15 14.51 43.04 o 9 5 0 1.83 55.41 43.33 o 11 5 0 696.84 716.35 76.88 o 13 5 0 52.08 46.55 48.80 o 15 5 0 299.85 282.76 63.19 o 0 6 0 0.81 10.83 58.07 o 2 6 0 131.61 186.14 61.34 o 4 6 0 208.84 272.91 40.18 o 6 6 0 1.53 36.88 41.91 o 8 6 0 0.16 -8.37 43.11 o 10 6 0 209.45 244.87 49.82 o -25 1 1 37.74 51.39 94.04 o -23 1 1 24.53 43.93 73.81 o -21 1 1 87.96 102.96 69.00 o -19 1 1 249.32 222.45 50.60 o -17 1 1 301.20 397.61 58.29 o -15 1 1 91.24 111.55 40.30 o -13 1 1 17.68 58.31 46.93 o -11 1 1 174.94 254.01 39.89 o -9 1 1 62.09 75.73 42.71 o -7 1 1 8427.99 7639.22 160.24 o -5 1 1 1284.52 1277.50 136.01 o -3 1 1 9715.25 9064.76 703.71 o -1 1 1 1624.70 1419.72 125.40 o 1 1 1 18.65 43.35 27.17 o 3 1 1 17381.41 15750.24 1199.81 o 5 1 1 768.78 780.40 48.35 o 7 1 1 4516.16 4277.16 108.91 o 9 1 1 663.68 686.37 85.74 o 11 1 1 302.93 361.39 59.62 o 13 1 1 1038.92 1345.69 58.68 o 15 1 1 7.45 16.08 51.24 o 17 1 1 99.17 119.52 55.86 o 19 1 1 67.82 74.34 60.19 o 21 1 1 139.56 184.57 67.57 o 23 1 1 9.29 1.59 75.04 o 25 1 1 41.25 53.48 87.65 o -24 2 1 482.44 433.22 93.69 o -22 2 1 82.30 120.26 69.44 o -20 2 1 427.63 457.35 66.48 o -18 2 1 26.05 -0.98 57.84 o -16 2 1 1473.32 1654.96 64.23 o -14 2 1 2.39 -7.59 49.12 o -12 2 1 217.56 246.96 48.47 o -10 2 1 367.93 362.20 89.03 o -8 2 1 2390.66 2220.96 263.74 o -6 2 1 1.15 8.97 30.50 o -4 2 1 332.95 255.82 28.18 o -2 2 1 2503.58 2350.57 276.18 o 0 2 1 447.29 345.96 35.26 o 2 2 1 5603.87 5624.35 348.81 o 4 2 1 2491.17 2331.47 513.48 o 6 2 1 1.80 18.83 32.91 o 8 2 1 442.56 611.29 68.88 o 10 2 1 2582.25 2796.03 465.78 o 12 2 1 4.07 31.61 41.03 o 14 2 1 3.72 26.12 41.29 o 16 2 1 1234.07 1481.31 209.87 o 18 2 1 166.71 190.27 62.35 o 20 2 1 61.43 67.57 67.00 o 22 2 1 267.39 231.22 56.41 o 24 2 1 429.92 412.47 71.09 o -21 3 1 294.64 302.27 71.40 o -19 3 1 993.38 830.68 159.39 o -17 3 1 15.47 33.82 41.78 o -15 3 1 117.64 146.72 43.36 o -13 3 1 2045.46 2227.77 193.91 o -11 3 1 285.13 306.71 35.73 o -9 3 1 63.95 58.32 32.24 o -7 3 1 16.62 16.54 31.48 o -5 3 1 1333.32 1318.33 151.82 o -3 3 1 520.03 620.92 52.67 o -1 3 1 31.63 39.59 27.43 o 1 3 1 1168.05 958.96 53.52 o 3 3 1 28.37 56.17 25.33 o 5 3 1 449.55 491.62 31.88 o 7 3 1 1989.74 1998.06 138.20 o 9 3 1 65.48 87.92 37.13 o 11 3 1 0.71 -6.89 32.19 o 13 3 1 1408.20 1855.93 169.15 o 15 3 1 4.17 27.02 58.54 o 17 3 1 93.43 84.23 50.39 o 19 3 1 524.27 546.27 66.43 o 21 3 1 153.80 129.50 88.41 o -20 4 1 1.78 53.77 74.17 o -18 4 1 407.46 291.37 49.63 o -16 4 1 953.73 816.75 93.24 o -14 4 1 23.35 26.43 45.61 o -12 4 1 3.61 25.57 43.82 o -10 4 1 503.48 486.17 36.48 o -8 4 1 251.19 244.38 31.76 o -6 4 1 10.15 27.08 27.88 o -4 4 1 388.42 332.20 40.21 o -2 4 1 1107.04 1224.12 121.51 o 0 4 1 39.13 71.81 32.58 o 2 4 1 1457.53 1600.02 107.15 o 4 4 1 2946.63 3010.81 335.93 o 6 4 1 498.05 466.04 50.10 o 8 4 1 502.26 557.14 62.01 o 10 4 1 1971.54 2035.90 227.83 o 12 4 1 628.75 711.13 100.92 o 14 4 1 17.32 30.63 46.26 o 16 4 1 529.75 532.00 160.92 o 18 4 1 917.76 961.61 217.08 o 20 4 1 9.10 13.01 62.40 o -15 5 1 137.86 168.49 60.95 o -13 5 1 161.72 198.29 43.69 o -11 5 1 262.23 266.77 40.89 o -9 5 1 34.32 55.32 35.32 o -7 5 1 97.45 105.36 35.74 o -5 5 1 1.11 18.69 32.24 o -3 5 1 47.94 62.18 39.40 o -1 5 1 473.79 554.46 50.35 o 1 5 1 111.44 178.23 42.96 o 3 5 1 323.18 344.34 46.55 o 5 5 1 110.88 120.02 34.65 o 7 5 1 878.36 734.16 68.98 o 9 5 1 625.76 735.37 71.75 o 11 5 1 0.02 11.61 40.27 o 13 5 1 359.98 329.84 51.80 o 15 5 1 579.32 555.62 64.39 o -10 6 1 753.10 823.27 51.69 o -8 6 1 821.69 779.30 46.28 o -6 6 1 259.97 256.06 51.55 o -4 6 1 2430.66 2882.24 277.04 o -2 6 1 352.27 439.99 43.27 o 0 6 1 227.41 257.06 45.71 o 2 6 1 1806.76 2002.38 251.96 o 4 6 1 426.31 428.18 38.55 o 6 6 1 14.15 35.34 38.56 o 8 6 1 96.90 59.54 42.46 o -24 0 2 1071.49 915.87 124.22 o -22 0 2 881.05 913.89 102.30 o -20 0 2 1566.40 1921.75 103.85 o -18 0 2 6630.52 7747.10 333.08 o -16 0 2 198.74 270.31 64.51 o -14 0 2 4891.64 5883.48 394.12 o -12 0 2 24507.51 32841.96 1700.56 o -10 0 2 184.46 173.65 49.97 o -8 0 2 4701.21 5846.30 449.09 o -6 0 2 4397.75 5244.04 283.34 o -4 0 2 7085.50 8367.63 182.38 o -2 0 2 11026.71 9211.87 1557.87 o 0 0 2 1012.40 1184.11 210.77 o 2 0 2 20737.59 22549.19 492.07 o 4 0 2 812.36 601.89 89.43 o 6 0 2 6419.01 6093.59 696.15 o 8 0 2 22104.12 24823.63 358.99 o 10 0 2 7.86 -2.27 47.66 o 12 0 2 1.40 30.69 48.60 o 14 0 2 13352.79 15222.43 295.24 o 16 0 2 1937.88 2179.46 81.37 o 18 0 2 57.50 40.92 56.56 o 20 0 2 4729.16 4615.76 165.12 o 22 0 2 207.94 249.13 95.24 o 24 0 2 63.44 66.89 110.85 o -25 1 2 94.92 84.01 85.32 o -23 1 2 1040.82 1101.51 86.88 o -21 1 2 2933.01 2948.92 271.70 o -19 1 2 2.24 30.86 49.25 o -17 1 2 3155.13 3615.87 95.76 o -15 1 2 1920.20 2287.66 70.64 o -13 1 2 1172.63 1274.11 231.61 o -11 1 2 781.61 1026.52 74.73 o -9 1 2 530.41 465.14 50.50 o -7 1 2 5232.84 5419.41 504.06 o -5 1 2 21598.41 20010.92 1458.97 o -3 1 2 3544.18 3063.08 258.04 o -1 1 2 1212.58 1210.37 110.68 o 1 1 2 12835.62 11161.79 1079.53 o 3 1 2 4930.83 5916.69 227.63 o 5 1 2 7849.29 7755.24 442.64 o 7 1 2 170.50 182.17 33.37 o 9 1 2 1330.20 1544.83 55.26 o 11 1 2 11541.91 12087.72 426.55 o 13 1 2 1296.23 1409.82 97.60 o 15 1 2 311.52 384.80 55.66 o 17 1 2 763.18 936.81 63.33 o 19 1 2 326.66 464.25 63.17 o 21 1 2 346.38 379.81 68.63 o 23 1 2 483.73 502.36 79.51 o -24 2 2 331.36 363.91 79.52 o -22 2 2 159.78 162.48 59.47 o -20 2 2 1240.45 1421.52 73.77 o -18 2 2 80.56 94.46 40.90 o -16 2 2 1898.36 1567.07 425.87 o -14 2 2 2212.17 1986.89 314.46 o -12 2 2 3002.31 3284.54 308.61 o -10 2 2 3049.63 2823.79 211.35 o -8 2 2 84.36 128.25 43.24 o -6 2 2 9109.70 8547.27 525.02 o -4 2 2 2989.12 2914.43 178.70 o -2 2 2 1646.30 1544.98 143.84 o 0 2 2 13233.34 12095.88 847.75 o 2 2 2 2111.20 2002.10 165.10 o 4 2 2 2908.45 2620.18 202.16 o 6 2 2 4503.48 4518.18 270.74 o 8 2 2 5802.68 6265.70 559.27 o 10 2 2 195.49 170.22 41.56 o 12 2 2 1547.19 1668.27 336.83 o 14 2 2 628.59 691.94 58.77 o 16 2 2 6548.50 8237.67 145.90 o 18 2 2 852.72 895.55 66.61 o 20 2 2 1751.96 2158.97 85.57 o 22 2 2 766.86 717.97 76.57 o 24 2 2 0.30 21.32 55.51 o -23 3 2 167.27 167.62 116.74 o -21 3 2 441.36 342.88 79.84 o -19 3 2 282.32 268.55 63.18 o -17 3 2 1550.60 1450.51 177.73 o -15 3 2 387.89 363.85 46.38 o -13 3 2 361.89 412.60 77.68 o -11 3 2 72.07 86.08 33.10 o -9 3 2 2661.48 2547.21 314.93 o -7 3 2 479.88 430.15 37.43 o -5 3 2 5.97 5.54 30.74 o -3 3 2 210.04 160.54 25.71 o -1 3 2 3016.90 2443.61 247.53 o 1 3 2 617.56 584.82 131.65 o 3 3 2 182.49 113.66 29.45 o 5 3 2 2751.08 2183.05 269.79 o 7 3 2 15.28 9.74 30.28 o 9 3 2 2.76 8.96 35.49 o 11 3 2 1034.53 943.23 68.40 o 13 3 2 524.58 539.21 42.16 o 15 3 2 1035.63 1013.09 93.52 o 17 3 2 292.35 299.32 64.88 o 19 3 2 286.53 290.58 70.81 o 21 3 2 51.30 84.40 77.63 o -20 4 2 28.69 11.94 59.52 o -18 4 2 134.94 137.94 46.35 o -16 4 2 26.20 92.96 59.83 o -14 4 2 199.81 173.35 40.41 o -12 4 2 2339.22 1979.33 74.20 o -10 4 2 14.97 48.72 40.21 o -8 4 2 1597.61 1576.75 114.56 o -6 4 2 2477.64 1885.36 108.08 o -4 4 2 1333.03 1247.83 162.33 o -2 4 2 2530.26 2145.15 239.21 o 0 4 2 1497.49 1382.34 195.34 o 2 4 2 141.91 209.58 37.53 o 4 4 2 5.69 23.55 29.69 o 6 4 2 27.50 22.87 32.89 o 8 4 2 174.59 159.15 30.87 o 10 4 2 20.57 24.24 35.19 o 12 4 2 45.94 41.83 35.29 o 14 4 2 45.59 73.33 44.57 o 16 4 2 199.93 249.49 67.14 o 18 4 2 36.64 22.80 72.55 o -15 5 2 9.49 20.36 59.08 o -13 5 2 68.46 105.13 42.31 o -11 5 2 84.00 69.06 41.78 o -9 5 2 121.85 144.47 44.95 o -7 5 2 897.29 976.10 120.56 o -5 5 2 53.70 121.27 39.09 o -3 5 2 364.35 345.93 48.63 o -1 5 2 2994.94 3068.50 207.22 o 1 5 2 650.12 758.85 69.22 o 3 5 2 1179.62 1428.22 157.00 o 5 5 2 256.23 351.63 43.85 o 7 5 2 164.50 205.01 38.77 o 9 5 2 4.57 39.68 38.97 o 11 5 2 15.83 14.10 36.52 o 13 5 2 97.84 100.34 48.06 o 15 5 2 23.25 59.70 51.09 o -10 6 2 26.35 77.53 48.89 o -8 6 2 445.10 360.34 39.29 o -6 6 2 218.35 240.74 42.96 o -4 6 2 221.86 480.22 86.26 o -2 6 2 155.22 163.84 41.22 o 0 6 2 398.07 482.70 62.21 o 2 6 2 26.26 66.58 37.67 o 4 6 2 374.77 310.74 62.84 o 6 6 2 2.54 37.90 45.22 o 8 6 2 1.51 -14.03 46.29 o -25 1 3 0.45 -11.34 83.05 o -23 1 3 45.83 59.45 73.90 o -21 1 3 325.66 368.57 71.37 o -19 1 3 188.15 159.35 62.45 o -17 1 3 123.07 121.03 57.44 o -15 1 3 1172.78 1277.66 131.05 o -13 1 3 2169.31 2533.54 328.42 o -11 1 3 561.99 577.40 44.93 o -9 1 3 634.52 656.79 41.34 o -7 1 3 6330.09 6586.05 688.86 o -5 1 3 18853.76 16303.42 637.71 o -3 1 3 12.05 21.56 33.61 o -1 1 3 503.21 465.19 30.24 o 1 1 3 2559.23 2331.46 280.43 o 3 1 3 123.01 124.71 33.15 o 5 1 3 501.20 468.52 29.93 o 7 1 3 37.86 70.95 34.43 o 9 1 3 25.72 21.92 27.68 o 11 1 3 1055.07 1149.58 58.18 o 13 1 3 11.06 16.23 39.64 o 15 1 3 37.91 30.86 35.39 o 17 1 3 158.54 169.66 51.02 o 19 1 3 62.08 34.63 60.35 o 21 1 3 3.22 -8.31 66.96 o 23 1 3 11.83 38.89 73.92 o -24 2 3 25.51 38.08 77.14 o -22 2 3 204.35 165.92 56.14 o -20 2 3 2.77 -19.85 52.48 o -18 2 3 0.18 17.84 55.90 o -16 2 3 2097.49 1864.30 242.23 o -14 2 3 9.30 18.19 49.74 o -12 2 3 2001.26 2375.45 299.01 o -10 2 3 5647.20 6785.62 584.40 o -8 2 3 2433.53 2465.89 123.00 o -6 2 3 2174.64 2313.58 153.23 o -4 2 3 559.08 457.17 29.64 o -2 2 3 2358.60 2246.10 276.46 o 0 2 3 674.81 599.03 55.22 o 2 2 3 3187.03 2689.22 280.46 o 4 2 3 561.55 424.80 62.42 o 6 2 3 276.17 270.53 32.11 o 8 2 3 1484.59 1568.23 52.34 o 10 2 3 1.33 11.20 30.84 o 12 2 3 1184.83 1430.50 62.99 o 14 2 3 247.55 325.80 49.23 o 16 2 3 155.08 142.62 52.58 o 18 2 3 610.38 734.78 70.02 o 20 2 3 147.34 110.42 50.06 o 22 2 3 2.58 33.56 75.11 o -23 3 3 74.12 27.82 62.75 o -21 3 3 2.11 17.04 56.37 o -19 3 3 384.54 334.85 53.23 o -17 3 3 44.17 86.74 45.79 o -15 3 3 1300.37 1164.24 119.07 o -13 3 3 823.64 719.09 80.53 o -11 3 3 947.35 745.81 142.38 o -9 3 3 314.04 283.92 32.71 o -7 3 3 581.36 529.71 39.27 o -5 3 3 3003.49 2969.72 327.09 o -3 3 3 3196.24 2906.58 286.45 o -1 3 3 610.16 697.24 73.19 o 1 3 3 1359.27 1408.75 107.24 o 3 3 3 1964.05 1671.72 139.44 o 5 3 3 3420.64 3541.43 204.62 o 7 3 3 482.39 484.49 87.33 o 9 3 3 712.54 634.40 74.84 o 11 3 3 259.61 216.48 32.80 o 13 3 3 451.93 421.71 39.15 o 15 3 3 1294.43 1568.84 135.99 o 17 3 3 93.75 118.13 53.83 o 19 3 3 958.68 1084.85 78.18 o 21 3 3 131.01 182.03 67.92 o -20 4 3 13.13 -9.18 50.91 o -18 4 3 55.27 86.80 65.20 o -16 4 3 228.40 196.90 63.31 o -14 4 3 1021.93 1058.89 84.03 o -12 4 3 164.04 151.41 37.50 o -10 4 3 2462.32 2232.56 140.30 o -8 4 3 3892.40 3237.18 550.90 o -6 4 3 284.55 275.85 29.62 o -4 4 3 2757.19 3367.71 102.67 o -2 4 3 2138.75 2347.70 135.82 o 0 4 3 875.28 960.81 89.79 o 2 4 3 206.34 202.36 30.87 o 4 4 3 643.16 619.26 119.15 o 6 4 3 118.27 109.25 33.35 o 8 4 3 256.64 218.05 31.62 o 10 4 3 468.91 457.00 42.18 o 12 4 3 1028.28 918.08 60.44 o 14 4 3 115.34 88.71 46.10 o 16 4 3 41.32 50.25 66.90 o 18 4 3 893.68 816.55 222.64 o -15 5 3 0.18 14.12 59.22 o -13 5 3 324.10 347.32 44.99 o -11 5 3 998.78 958.83 45.13 o -9 5 3 489.32 507.37 69.30 o -7 5 3 170.89 200.48 40.12 o -5 5 3 2065.46 2192.63 191.52 o -3 5 3 2829.50 2596.52 487.98 o -1 5 3 75.07 99.12 34.21 o 1 5 3 791.94 696.32 60.24 o 3 5 3 2043.81 1845.59 223.99 o 5 5 3 1.43 13.67 34.81 o 7 5 3 864.13 913.56 53.72 o 9 5 3 283.34 292.82 39.95 o 11 5 3 122.95 107.68 41.81 o 13 5 3 312.94 320.08 48.83 o 15 5 3 72.75 28.23 54.31 o -10 6 3 305.21 358.96 56.45 o -8 6 3 268.20 301.78 45.19 o -6 6 3 2.43 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