data_2240248 _cell_angle_alpha 90.000 _cell_angle_beta 101.253 _cell_angle_gamma 90.000 _cell_length_a 15.9691 _cell_length_b 8.3420 _cell_length_c 19.1245 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8117 _[local]_cod_data_source_file su5013Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' dp5 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.78 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 0 -10 0 429.85 390.42 35.83 o 1 -10 0 78.08 79.15 11.37 o 2 -10 0 256.46 258.35 20.34 o 3 -10 0 219.23 186.61 32.48 o 4 -10 0 380.50 348.53 105.94 o 1 -9 0 907.77 925.03 29.89 o 2 -9 0 1971.20 1897.53 50.25 o 3 -9 0 198.16 207.91 13.69 o 4 -9 0 318.35 322.17 14.56 o 5 -9 0 558.60 594.20 35.86 o 6 -9 0 507.17 517.99 24.67 o 7 -9 0 5.24 2.68 9.76 o 8 -9 0 84.90 67.62 10.81 o 0 -8 0 259.33 285.12 22.32 o 1 -8 0 852.46 817.10 27.03 o 2 -8 0 72.90 79.35 9.24 o 3 -8 0 1847.19 1675.76 40.35 o 4 -8 0 72.50 73.10 8.86 o 5 -8 0 133.10 116.48 11.85 o 6 -8 0 131.05 135.86 14.82 o 7 -8 0 1548.83 1509.34 51.23 o 8 -8 0 223.62 206.87 20.75 o 9 -8 0 158.09 166.85 26.89 o 10 -8 0 61.57 78.57 9.48 o 11 -8 0 111.23 110.92 10.62 o 12 -8 0 108.57 74.75 17.53 o 1 -7 0 140.31 156.69 23.62 o 2 -7 0 2042.74 2048.10 135.58 o 3 -7 0 1787.20 1747.99 64.92 o 4 -7 0 448.97 453.34 26.32 o 5 -7 0 46.37 43.92 8.42 o 6 -7 0 251.56 216.36 12.56 o 7 -7 0 281.37 291.34 15.37 o 8 -7 0 377.73 397.38 24.38 o 9 -7 0 946.59 915.06 29.79 o 10 -7 0 464.90 492.83 26.48 o 11 -7 0 275.20 282.34 14.79 o 12 -7 0 8.03 0.75 10.22 o 13 -7 0 473.94 541.95 24.99 o 14 -7 0 148.34 141.25 20.10 o 0 -6 0 2602.71 2750.73 167.54 o 1 -6 0 2071.74 2007.30 90.03 o 2 -6 0 517.53 483.46 28.76 o 3 -6 0 347.91 367.50 26.58 o 4 -6 0 258.36 284.63 29.05 o 5 -6 0 697.93 708.73 46.68 o 6 -6 0 900.19 958.52 54.38 o 7 -6 0 506.67 476.54 40.37 o 8 -6 0 257.76 258.87 12.84 o 9 -6 0 613.59 551.37 20.38 o 10 -6 0 536.67 539.17 20.56 o 11 -6 0 91.76 102.36 13.23 o 12 -6 0 421.82 475.32 20.40 o 13 -6 0 155.06 145.15 11.25 o 14 -6 0 18.36 20.52 7.44 o 15 -6 0 101.68 101.85 8.22 o 1 -5 0 2230.33 2399.11 68.40 o 2 -5 0 1075.67 1119.81 39.62 o 3 -5 0 3076.76 3359.02 101.43 o 4 -5 0 581.09 540.03 25.08 o 5 -5 0 6907.77 7332.06 276.05 o 6 -5 0 759.04 743.53 39.49 o 7 -5 0 649.82 688.29 47.39 o 8 -5 0 264.31 212.87 26.71 o 9 -5 0 1029.64 1102.43 67.79 o 10 -5 0 110.61 108.17 11.45 o 11 -5 0 90.48 79.84 10.14 o 12 -5 0 208.30 198.95 13.65 o 13 -5 0 298.73 333.80 18.76 o 14 -5 0 34.14 35.52 11.49 o 15 -5 0 0.87 12.85 8.11 o 16 -5 0 13.19 13.44 10.34 o 0 -4 0 631.14 734.90 46.61 o 1 -4 0 1180.51 1314.85 40.20 o 2 -4 0 2213.56 2425.89 66.10 o 3 -4 0 5790.96 5902.72 150.20 o 4 -4 0 1221.01 1204.15 60.62 o 5 -4 0 1034.20 1088.03 34.21 o 6 -4 0 1153.81 1233.13 53.56 o 7 -4 0 1522.86 1613.53 111.35 o 8 -4 0 215.92 232.49 38.66 o 9 -4 0 233.72 239.71 42.27 o 10 -4 0 722.17 754.78 51.53 o 11 -4 0 259.01 289.93 31.82 o 12 -4 0 576.55 508.37 19.56 o 13 -4 0 8.24 12.28 8.65 o 14 -4 0 13.73 17.51 10.34 o 15 -4 0 45.23 40.65 10.89 o 16 -4 0 157.96 149.86 13.95 o 17 -4 0 86.87 104.41 10.49 o 1 -3 0 1899.24 2250.65 82.66 o 2 -3 0 6067.45 6089.83 164.90 o 3 -3 0 4058.94 4089.22 111.21 o 4 -3 0 281.08 270.03 17.15 o 5 -3 0 2061.75 2200.26 79.36 o 6 -3 0 2151.27 2187.63 79.55 o 7 -3 0 4918.26 5222.70 214.50 o 8 -3 0 3974.34 4143.75 178.97 o 9 -3 0 79.49 81.47 18.95 o 10 -3 0 2283.92 2169.99 108.39 o 11 -3 0 695.66 641.75 89.18 o 12 -3 0 733.60 700.57 73.20 o 13 -3 0 277.47 273.16 14.88 o 14 -3 0 722.97 687.56 24.49 o 15 -3 0 245.46 270.84 14.38 o 16 -3 0 53.40 54.90 8.51 o 17 -3 0 2.48 28.11 9.04 o 18 -3 0 40.98 49.63 8.12 o 0 -2 0 7636.42 8710.75 299.00 o 1 -2 0 922.10 1033.19 44.04 o 2 -2 0 624.68 756.24 57.37 o 3 -2 0 713.59 671.98 23.42 o 4 -2 0 2802.24 2991.62 81.04 o 5 -2 0 3654.57 3367.09 94.69 o 6 -2 0 806.90 829.70 69.56 o 7 -2 0 456.53 475.00 31.09 o 8 -2 0 5264.61 5450.19 232.71 o 9 -2 0 2433.47 2409.03 114.93 o 10 -2 0 167.04 185.59 37.12 o 11 -2 0 320.25 305.95 32.34 o 12 -2 0 2541.52 2560.51 170.63 o 13 -2 0 1605.46 1562.41 77.15 o 14 -2 0 167.51 143.54 11.62 o 15 -2 0 1419.98 1347.38 37.59 o 16 -2 0 395.83 423.05 25.04 o 17 -2 0 161.24 166.18 11.38 o 18 -2 0 7.29 3.57 13.62 o 1 -1 0 5181.86 5802.91 163.23 o 2 -1 0 24246.78 28640.74 1526.15 o 3 -1 0 1097.91 997.16 39.37 o 4 -1 0 763.46 815.85 33.12 o 5 -1 0 3912.04 3985.81 100.74 o 6 -1 0 11030.96 11386.14 383.66 o 7 -1 0 706.89 688.55 34.40 o 8 -1 0 491.10 515.97 34.79 o 9 -1 0 1954.01 2165.75 101.94 o 10 -1 0 4676.82 4850.21 206.39 o 11 -1 0 452.92 438.18 58.25 o 12 -1 0 34.37 13.92 24.74 o 13 -1 0 147.09 171.15 42.79 o 14 -1 0 390.32 395.69 20.91 o 15 -1 0 83.06 92.81 12.09 o 16 -1 0 191.44 185.25 16.99 o 17 -1 0 308.41 313.06 23.26 o 18 -1 0 260.23 260.49 19.96 o 19 -1 0 64.78 73.43 11.79 o 1 0 0 11304.47 13050.84 591.90 o 2 0 0 37.79 101.76 18.63 o 3 0 0 6061.44 6546.23 174.73 o 4 0 0 42567.66 47764.33 1191.43 o 5 0 0 4357.75 4391.89 114.91 o 6 0 0 815.68 821.76 40.33 o 7 0 0 4742.68 5138.42 155.14 o 8 0 0 2805.60 2866.15 148.47 o 9 0 0 708.06 802.12 69.59 o 10 0 0 1499.88 1451.66 108.77 o 11 0 0 105.99 63.41 28.35 o 12 0 0 226.91 192.80 42.79 o 13 0 0 6.45 31.45 33.51 o 14 0 0 46.37 39.86 10.91 o 15 0 0 80.06 74.48 13.41 o 16 0 0 53.20 53.72 10.09 o 17 0 0 5.15 5.83 7.82 o 18 0 0 148.11 154.00 12.32 o 19 0 0 1.60 7.40 12.07 o 1 1 0 4811.48 5291.71 162.40 o 2 1 0 25794.94 29381.78 854.11 o 3 1 0 980.38 864.88 35.05 o 4 1 0 965.84 935.91 50.79 o 5 1 0 3683.36 3753.25 107.08 o 6 1 0 11358.32 11536.83 328.29 o 7 1 0 568.82 580.29 35.59 o 8 1 0 634.05 650.16 36.41 o 9 1 0 2105.71 2335.06 103.13 o 10 1 0 4702.54 4901.46 166.08 o 11 1 0 395.22 481.48 63.92 o 12 1 0 46.15 29.23 14.09 o 13 1 0 128.66 203.62 48.97 o 14 1 0 414.89 419.89 20.55 o 15 1 0 72.16 57.62 13.52 o 16 1 0 193.26 210.42 15.32 o 17 1 0 309.26 305.17 20.76 o 18 1 0 250.40 241.18 14.36 o 19 1 0 63.70 66.50 12.86 o 0 2 0 7892.69 9278.55 551.07 o 1 2 0 1009.74 1073.22 55.01 o 2 2 0 670.25 774.85 29.95 o 3 2 0 628.38 593.38 20.56 o 4 2 0 3102.62 3279.09 92.22 o 5 2 0 3469.64 3120.66 89.86 o 6 2 0 803.10 783.86 49.75 o 7 2 0 476.19 460.36 42.53 o 8 2 0 5790.67 5784.15 233.59 o 9 2 0 2630.91 2636.57 92.15 o 10 2 0 178.18 239.48 37.63 o 11 2 0 273.64 282.74 24.26 o 12 2 0 2334.74 2357.63 90.26 o 13 2 0 1671.08 1573.58 75.60 o 14 2 0 139.35 129.44 13.65 o 15 2 0 1316.48 1238.49 42.01 o 16 2 0 352.02 340.84 18.10 o 17 2 0 159.62 163.50 14.65 o 18 2 0 3.73 0.05 13.40 o 1 3 0 2038.85 2483.74 86.14 o 2 3 0 6398.60 6755.37 284.27 o 3 3 0 4016.27 3917.07 137.01 o 4 3 0 181.34 166.87 14.50 o 5 3 0 1967.02 2199.99 78.16 o 6 3 0 2090.70 2113.63 77.84 o 7 3 0 5033.83 5055.25 173.47 o 8 3 0 4085.68 4201.45 143.45 o 9 3 0 118.84 115.22 13.93 o 10 3 0 2257.26 2354.33 86.35 o 11 3 0 761.60 829.39 33.51 o 12 3 0 758.06 860.31 58.25 o 13 3 0 250.78 247.23 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o -7 3 22 270.85 283.59 20.62 o -6 3 22 37.50 45.47 9.38 o -5 3 22 119.55 122.76 8.25 o -4 3 22 392.65 427.09 20.39 o -3 3 22 370.92 357.42 19.00 o -2 3 22 48.99 49.33 7.55 o -1 3 22 129.19 137.23 9.72 o 0 3 22 70.94 60.47 8.87 o -4 -2 23 114.09 109.29 29.90 o -7 -1 23 1.22 -5.28 8.79 o -6 -1 23 156.72 144.56 9.65 o -5 -1 23 61.23 52.73 7.81 o -4 -1 23 23.18 15.16 8.13 o -7 0 23 66.02 70.18 8.14 o -6 0 23 83.67 89.43 8.61 o -5 0 23 3.04 1.43 6.47 o -4 0 23 164.42 162.11 11.33 o -3 0 23 2.17 -6.86 6.86 o -2 0 23 51.99 39.82 9.53 o -7 1 23 1.90 9.64 7.50 o -6 1 23 155.31 155.44 11.41 o -5 1 23 67.20 80.71 9.41 o -4 1 23 29.07 22.98 9.52 o -3 1 23 80.84 76.81 9.53 o -2 1 23 214.17 217.47 14.09 o -1 1 23 38.93 49.48 11.27 o -5 2 23 93.48 106.61 14.78 o -4 2 23 124.32 135.56 10.42 o -3 2 23 1.37 9.55 9.02 o