data_2240067 _cell_angle_alpha 90.000 _cell_angle_beta 116.942 _cell_angle_gamma 90.000 _cell_length_a 17.1770 _cell_length_b 7.0429 _cell_length_c 26.5430 _exptl_crystal_F_000 1428.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file wm5067Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' test' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.73 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 12486.37 12516.73 77.52 o 3 0 0 246.68 221.71 9.62 o 4 0 0 2818.47 2653.12 47.36 o 5 0 0 756.84 698.23 33.18 o 6 0 0 3.75 3.52 3.28 o 7 0 0 3327.60 3515.46 116.90 o 8 0 0 1315.87 1217.41 48.04 o 9 0 0 2659.22 2697.42 39.35 o 10 0 0 341.96 308.63 16.06 o 11 0 0 2434.30 2445.26 91.33 o 12 0 0 1780.35 1716.49 66.34 o 13 0 0 4574.49 4356.97 192.69 o 14 0 0 2554.31 2405.48 48.92 o 15 0 0 4630.68 4675.19 70.43 o 16 0 0 338.51 348.59 24.37 o 1 1 0 5666.33 5655.12 26.31 o 2 1 0 18014.07 19079.29 277.53 o 3 1 0 1335.58 1335.43 48.59 o 4 1 0 3057.61 3025.80 70.31 o 5 1 0 72.42 61.66 4.02 o 6 1 0 1562.64 1647.45 42.14 o 7 1 0 2633.51 2735.23 62.06 o 8 1 0 407.60 424.49 17.78 o 9 1 0 268.73 263.20 10.14 o 10 1 0 1088.89 1110.67 19.81 o 11 1 0 50.62 52.90 6.72 o 12 1 0 109.44 104.63 9.06 o 13 1 0 1344.63 1381.63 25.97 o 14 1 0 28.33 24.66 7.69 o 15 1 0 63.45 36.51 10.84 o 16 1 0 66.75 62.67 14.75 o 17 1 0 31.25 22.93 13.48 o 18 1 0 1.06 18.75 13.85 o 0 2 0 47934.46 50732.16 1640.04 o 1 2 0 9125.46 9455.66 118.75 o 2 2 0 2451.07 2341.15 43.73 o 3 2 0 4936.04 4694.96 49.76 o 4 2 0 5.50 17.10 3.71 o 5 2 0 163.42 143.11 6.41 o 6 2 0 346.48 376.73 9.94 o 7 2 0 51.09 54.80 5.12 o 8 2 0 406.17 415.48 11.75 o 9 2 0 2042.21 2015.92 32.71 o 10 2 0 915.07 920.62 18.62 o 11 2 0 2461.24 2481.55 52.89 o 12 2 0 919.03 924.13 24.07 o 13 2 0 104.05 133.17 12.75 o 14 2 0 311.33 355.13 24.26 o 15 2 0 148.51 183.03 19.38 o 16 2 0 232.78 242.07 41.54 o 17 2 0 63.04 57.67 16.43 o 1 3 0 2.07 7.12 5.23 o 2 3 0 1143.74 1219.82 19.53 o 3 3 0 4583.83 4462.68 34.27 o 4 3 0 2232.13 2051.11 26.41 o 5 3 0 576.02 665.62 11.41 o 6 3 0 318.83 258.64 7.80 o 7 3 0 21.69 18.82 3.64 o 8 3 0 0.79 10.48 4.44 o 9 3 0 200.97 181.74 10.02 o 10 3 0 741.59 741.52 21.43 o 11 3 0 16.87 20.04 7.73 o 12 3 0 1525.38 1430.49 31.83 o 13 3 0 275.11 275.25 23.82 o 14 3 0 131.82 101.64 16.46 o 15 3 0 62.05 49.47 15.01 o 16 3 0 6.67 2.77 12.95 o 17 3 0 66.63 69.35 17.79 o 0 4 0 909.18 785.11 36.93 o 1 4 0 1510.27 1470.35 21.65 o 2 4 0 11774.08 11877.02 218.19 o 3 4 0 3153.30 3036.47 38.86 o 4 4 0 696.00 755.28 17.28 o 5 4 0 1302.63 1283.42 30.87 o 6 4 0 386.74 390.89 15.19 o 7 4 0 31.44 59.35 5.98 o 8 4 0 2607.19 2731.43 38.04 o 9 4 0 296.59 285.62 12.71 o 10 4 0 146.72 144.09 12.37 o 11 4 0 588.75 619.65 29.26 o 12 4 0 603.87 619.22 30.89 o 13 4 0 1972.22 1956.93 52.55 o 14 4 0 185.78 204.76 22.87 o 15 4 0 395.67 427.86 29.87 o 16 4 0 154.74 166.47 23.24 o 1 5 0 1.20 -2.63 4.31 o 2 5 0 54.77 46.22 6.79 o 3 5 0 444.46 407.45 13.70 o 4 5 0 338.62 350.03 15.81 o 5 5 0 686.83 659.96 21.02 o 6 5 0 277.56 319.42 15.90 o 7 5 0 15.44 18.55 7.76 o 8 5 0 1.48 7.95 7.13 o 9 5 0 382.75 414.74 25.45 o 10 5 0 34.59 32.96 12.97 o 11 5 0 520.36 470.21 28.84 o 12 5 0 0.22 8.19 12.10 o 13 5 0 110.62 117.21 19.31 o 14 5 0 220.39 213.49 24.14 o 0 6 0 490.07 527.39 34.38 o 1 6 0 349.70 368.62 14.82 o 2 6 0 40.03 34.32 7.28 o 3 6 0 217.89 244.62 15.69 o 4 6 0 169.78 174.26 17.09 o 5 6 0 34.73 45.13 9.66 o 6 6 0 18.43 21.64 9.15 o 7 6 0 55.47 53.23 14.09 o 8 6 0 14.10 9.29 11.68 o 9 6 0 47.21 48.00 15.35 o 10 6 0 90.73 89.12 19.57 o 11 6 0 46.10 59.61 17.35 o 12 6 0 339.96 352.83 58.46 o 1 7 0 54.66 50.47 14.20 o 2 7 0 753.33 757.90 26.49 o 3 7 0 698.28 665.90 26.87 o 4 7 0 192.54 182.24 16.98 o 5 7 0 145.08 178.08 19.87 o 6 7 0 278.61 322.44 25.17 o 7 7 0 324.03 369.68 27.83 o 8 7 0 210.87 234.41 24.04 o 9 7 0 382.82 349.54 27.62 o 10 7 0 408.99 401.33 30.40 o 0 8 0 218.90 218.14 31.19 o 1 8 0 302.83 309.63 26.21 o 2 8 0 468.29 469.55 29.78 o 3 8 0 306.46 303.09 37.64 o 4 8 0 292.57 304.48 26.54 o 5 8 0 203.54 201.11 24.13 o -18 1 1 19.10 3.86 17.61 o -17 1 1 118.31 110.22 22.64 o -16 1 1 573.76 580.56 23.91 o -15 1 1 536.36 472.30 21.14 o -14 1 1 1455.36 1532.16 32.99 o -13 1 1 37.25 33.69 7.40 o -12 1 1 1045.25 1033.54 26.29 o -11 1 1 1991.32 2021.62 28.34 o -10 1 1 8646.18 8435.79 95.95 o -9 1 1 3382.75 3145.90 67.86 o -8 1 1 8814.15 8938.08 188.17 o -7 1 1 12493.85 12507.63 258.06 o -6 1 1 9464.86 9601.44 161.55 o -5 1 1 276.70 211.34 6.27 o -4 1 1 3350.63 3174.20 63.93 o -3 1 1 398.88 438.54 7.78 o -2 1 1 3128.27 3121.62 76.62 o -1 1 1 12587.38 12475.51 191.96 o 0 1 1 84.85 101.90 4.25 o 1 1 1 27529.64 27492.80 464.54 o 2 1 1 16752.30 16865.94 453.92 o 3 1 1 5736.17 5641.29 125.82 o 4 1 1 2278.31 2219.16 57.03 o 5 1 1 11735.54 11472.09 280.49 o 6 1 1 11506.52 11449.89 198.36 o 7 1 1 4585.90 4545.24 102.89 o 8 1 1 1869.60 1732.92 34.90 o 9 1 1 3243.00 3158.88 68.25 o 10 1 1 2.75 4.41 4.57 o 11 1 1 83.91 69.14 7.35 o 12 1 1 601.59 580.87 20.40 o 13 1 1 279.70 297.78 14.40 o 14 1 1 419.99 429.06 17.05 o 15 1 1 114.67 122.56 16.42 o 16 1 1 813.78 844.60 35.31 o 17 1 1 396.81 389.72 26.65 o -18 2 1 89.33 97.37 18.85 o -17 2 1 39.26 39.48 15.08 o -16 2 1 95.04 77.07 16.33 o -15 2 1 383.44 371.41 25.25 o -14 2 1 187.76 196.94 15.09 o -13 2 1 170.78 174.72 13.91 o -12 2 1 139.66 140.47 12.13 o -11 2 1 320.10 293.87 12.18 o -10 2 1 224.71 246.21 10.64 o -9 2 1 101.47 87.27 6.79 o -8 2 1 89.52 83.76 6.20 o -7 2 1 601.56 645.77 14.82 o -6 2 1 4501.93 4777.65 56.71 o -5 2 1 1305.02 1320.55 15.90 o -4 2 1 913.68 846.44 21.98 o -3 2 1 32.48 36.51 4.85 o -2 2 1 5507.93 5666.51 82.21 o -1 2 1 29.94 32.79 2.92 o 0 2 1 48802.03 51547.43 597.13 o 1 2 1 643.96 731.10 18.48 o 2 2 1 11629.32 11163.14 62.34 o 3 2 1 5234.47 5141.64 54.08 o 4 2 1 0.44 4.09 2.10 o 5 2 1 193.07 150.32 6.57 o 6 2 1 1898.21 2066.72 43.62 o 7 2 1 1185.42 1276.22 28.82 o 8 2 1 318.15 332.15 11.16 o 9 2 1 484.17 514.81 14.07 o 10 2 1 213.09 256.80 11.58 o 11 2 1 332.63 379.80 14.40 o 12 2 1 0.21 -1.25 5.67 o 13 2 1 585.20 602.61 28.81 o 14 2 1 9.38 10.19 10.84 o 15 2 1 177.87 185.77 19.73 o 16 2 1 50.28 43.44 14.75 o 17 2 1 0.13 -4.01 14.49 o -17 3 1 147.35 146.78 21.60 o -16 3 1 11.12 5.90 13.47 o -15 3 1 54.06 45.77 15.12 o -14 3 1 18.69 30.99 12.94 o -13 3 1 2218.53 2173.91 39.83 o -12 3 1 889.11 904.40 25.56 o -11 3 1 212.04 210.38 13.66 o -10 3 1 364.01 333.22 15.43 o -9 3 1 6443.94 6518.02 46.30 o -8 3 1 2074.53 1968.48 24.69 o -7 3 1 3330.79 3322.96 46.11 o -6 3 1 465.32 461.54 9.30 o -5 3 1 93.79 75.89 4.81 o -4 3 1 6.69 11.80 2.98 o -3 3 1 149.60 184.96 8.05 o -2 3 1 701.21 768.92 15.39 o -1 3 1 592.63 555.04 12.61 o 0 3 1 644.34 613.75 10.28 o 1 3 1 815.72 969.14 17.28 o 2 3 1 517.64 448.58 10.50 o 3 3 1 9419.27 9509.47 134.21 o 4 3 1 8261.55 8228.35 87.09 o 5 3 1 7953.76 7627.34 78.45 o 6 3 1 2690.10 2839.13 27.35 o 7 3 1 690.22 633.89 12.07 o 8 3 1 905.78 842.28 17.34 o 9 3 1 13.03 14.16 5.36 o 10 3 1 17.71 21.45 6.16 o 11 3 1 18.29 17.22 7.73 o 12 3 1 6.90 8.06 11.45 o 13 3 1 234.04 216.70 21.07 o 14 3 1 264.00 272.67 23.91 o 15 3 1 197.94 201.28 23.24 o 16 3 1 83.35 119.73 22.37 o -16 4 1 169.38 214.90 28.43 o -15 4 1 270.82 231.81 23.90 o -14 4 1 12.05 17.75 13.18 o -13 4 1 162.59 188.91 20.33 o -12 4 1 411.53 409.70 30.14 o -11 4 1 0.11 -1.22 6.97 o -10 4 1 490.46 505.24 19.90 o -9 4 1 328.43 320.05 11.67 o -8 4 1 74.07 110.06 8.63 o -7 4 1 30.31 43.99 5.44 o -6 4 1 408.36 453.46 13.76 o -5 4 1 283.66 293.06 10.27 o -4 4 1 3298.87 3199.03 63.57 o -3 4 1 3596.54 3611.43 63.82 o -2 4 1 163.35 127.79 12.10 o -1 4 1 70.96 70.99 5.18 o 0 4 1 8540.49 8538.31 181.92 o 1 4 1 301.65 314.74 12.41 o 2 4 1 858.42 857.78 16.54 o 3 4 1 1029.86 1128.08 18.68 o 4 4 1 3034.52 3124.25 43.46 o 5 4 1 120.99 144.85 8.20 o 6 4 1 25.65 32.08 7.04 o 7 4 1 106.28 95.38 6.86 o 8 4 1 456.67 476.95 13.03 o 9 4 1 791.27 762.44 18.65 o 10 4 1 12.26 27.89 11.54 o 11 4 1 38.36 36.44 12.60 o 12 4 1 244.05 262.46 22.39 o 13 4 1 161.60 176.87 20.27 o 14 4 1 374.93 368.44 28.32 o 15 4 1 160.60 178.87 22.90 o -14 5 1 408.45 373.43 29.59 o -13 5 1 164.27 174.47 21.53 o -12 5 1 415.20 398.36 27.96 o -11 5 1 309.97 358.61 25.41 o -10 5 1 172.64 181.20 18.91 o -9 5 1 937.18 872.98 22.48 o -8 5 1 4.20 3.75 6.94 o -7 5 1 327.17 351.50 16.95 o -6 5 1 735.88 683.90 21.85 o -5 5 1 345.99 376.07 16.85 o -4 5 1 17.24 17.50 7.08 o -3 5 1 53.31 56.82 6.28 o -2 5 1 129.31 96.26 9.60 o -1 5 1 315.16 319.24 11.05 o 0 5 1 792.02 836.21 25.71 o 1 5 1 520.91 497.61 15.07 o 2 5 1 1184.89 1253.66 30.90 o 3 5 1 1718.51 1665.44 26.19 o 4 5 1 2264.01 2170.24 56.19 o 5 5 1 707.98 737.71 21.69 o 6 5 1 369.33 346.46 16.30 o 7 5 1 146.87 161.88 12.75 o 8 5 1 984.71 934.48 34.58 o 9 5 1 30.24 29.81 12.55 o 10 5 1 23.74 38.81 13.51 o 11 5 1 49.83 55.81 15.32 o 12 5 1 89.80 70.05 17.04 o 13 5 1 78.35 76.19 17.75 o 14 5 1 35.08 28.71 15.36 o -13 6 1 2.91 -11.22 21.64 o -12 6 1 1.65 4.71 12.88 o -11 6 1 129.04 142.97 19.85 o -10 6 1 23.71 12.76 12.33 o -9 6 1 22.18 20.12 12.85 o -8 6 1 223.14 269.01 22.28 o -7 6 1 323.46 302.36 17.97 o -6 6 1 318.75 319.64 17.91 o -5 6 1 1066.94 1054.21 28.24 o -4 6 1 929.28 944.48 56.74 o -3 6 1 68.40 70.24 10.48 o -2 6 1 67.91 90.05 14.00 o -1 6 1 108.43 76.57 10.04 o 0 6 1 14.22 25.21 6.99 o 1 6 1 605.11 525.72 20.76 o 2 6 1 59.58 61.33 8.38 o 3 6 1 421.09 404.78 20.53 o 4 6 1 1.76 -0.67 6.87 o 5 6 1 174.94 212.95 15.19 o 6 6 1 513.95 491.70 26.97 o 7 6 1 976.30 1007.93 37.85 o 8 6 1 200.69 195.46 20.48 o 9 6 1 220.62 246.76 23.20 o 10 6 1 237.96 234.51 23.62 o 11 6 1 223.98 258.00 25.44 o 12 6 1 48.48 65.48 18.32 o -10 7 1 133.01 135.70 21.94 o -9 7 1 46.48 74.87 18.21 o -8 7 1 305.85 312.46 26.29 o -7 7 1 167.48 172.99 31.21 o -6 7 1 1.69 2.08 11.93 o -5 7 1 165.91 164.40 15.38 o -4 7 1 1.28 1.53 8.61 o -3 7 1 54.86 43.63 11.07 o -2 7 1 22.90 19.46 12.15 o -1 7 1 189.47 195.34 19.91 o 0 7 1 216.25 223.08 29.63 o 1 7 1 725.54 786.09 26.73 o 2 7 1 234.28 261.45 17.96 o 3 7 1 39.85 54.67 11.52 o 4 7 1 378.66 429.47 26.88 o 5 7 1 110.37 97.89 17.38 o 6 7 1 620.29 623.46 33.19 o 7 7 1 357.03 373.24 27.08 o 8 7 1 153.39 151.99 29.14 o 9 7 1 66.03 53.21 17.03 o -5 8 1 288.50 306.80 26.55 o -4 8 1 143.05 171.24 21.73 o -3 8 1 151.82 178.78 21.75 o -2 8 1 300.44 276.46 24.97 o -1 8 1 549.28 569.13 34.95 o 0 8 1 326.84 377.75 27.11 o 1 8 1 59.64 77.82 18.64 o 2 8 1 33.22 40.50 21.99 o 3 8 1 20.65 -4.93 12.61 o 4 8 1 32.34 18.59 14.48 o 5 8 1 55.61 57.20 21.53 o -18 0 2 888.95 877.22 53.07 o -17 0 2 514.97 615.02 44.04 o -16 0 2 3482.48 3690.37 92.99 o -15 0 2 1778.75 1821.61 43.79 o -14 0 2 535.71 511.18 24.47 o -13 0 2 518.07 542.05 23.62 o -12 0 2 112.37 149.52 13.24 o -11 0 2 1.97 -3.64 5.68 o -10 0 2 400.54 340.96 15.81 o -9 0 2 3907.09 3553.70 192.91 o -8 0 2 15181.27 15641.64 467.74 o -7 0 2 2618.78 2785.40 92.34 o -6 0 2 2348.96 2070.27 71.59 o -5 0 2 6928.06 6689.79 109.71 o -4 0 2 23380.99 22278.06 116.35 o -3 0 2 3487.85 3509.07 37.68 o -2 0 2 2694.24 2746.42 28.91 o 0 0 2 6369.93 6553.53 56.39 o 1 0 2 4794.11 4985.33 44.66 o 2 0 2 555.91 655.03 13.38 o 3 0 2 15112.37 14730.54 356.62 o 4 0 2 4561.46 4399.76 121.86 o 5 0 2 4789.61 4972.85 120.38 o 6 0 2 992.34 1039.51 41.93 o 7 0 2 103.47 57.60 7.11 o 8 0 2 16141.81 16120.33 466.40 o 9 0 2 283.31 219.04 17.95 o 10 0 2 4265.00 4278.42 100.54 o 11 0 2 145.75 130.58 12.92 o 12 0 2 11.41 11.65 8.68 o 13 0 2 553.27 542.20 31.25 o 14 0 2 195.10 189.87 20.09 o 15 0 2 51.38 39.47 12.64 o 16 0 2 8.74 5.02 16.58 o -18 1 2 58.02 88.39 25.21 o -17 1 2 301.68 306.84 19.88 o -16 1 2 3.36 5.14 9.22 o -15 1 2 18.40 22.24 9.52 o -14 1 2 1927.71 2113.33 53.13 o -13 1 2 1392.44 1291.26 24.14 o -12 1 2 31.03 24.75 6.06 o -11 1 2 368.48 324.61 12.20 o -10 1 2 5.25 10.27 4.53 o -9 1 2 873.91 869.50 24.81 o -8 1 2 2879.92 2624.49 40.03 o -7 1 2 5196.45 5526.90 83.64 o -6 1 2 7848.96 8129.79 93.26 o -5 1 2 475.11 429.62 10.79 o -4 1 2 2320.04 2423.63 41.24 o -3 1 2 4373.00 4399.30 72.37 o -2 1 2 559.91 549.25 8.71 o -1 1 2 152.60 122.62 4.12 o 0 1 2 83.52 56.19 4.37 o 1 1 2 4732.43 4719.09 45.85 o 2 1 2 1107.66 1158.62 10.83 o 3 1 2 12558.24 12782.27 306.57 o 4 1 2 537.46 588.55 18.27 o 5 1 2 9702.98 9611.24 172.14 o 6 1 2 2912.10 3028.39 66.14 o 7 1 2 364.12 369.58 12.59 o 8 1 2 353.31 364.55 13.13 o 9 1 2 13.21 18.96 4.84 o 10 1 2 315.70 345.76 17.98 o 11 1 2 690.30 653.08 17.12 o 12 1 2 8.67 19.26 6.64 o 13 1 2 246.80 244.20 13.40 o 14 1 2 1.34 2.05 7.80 o 15 1 2 55.62 57.11 13.98 o 16 1 2 77.31 59.58 14.88 o 17 1 2 0.97 2.24 17.48 o -18 2 2 219.17 269.36 25.16 o -17 2 2 161.19 149.03 21.89 o -16 2 2 404.89 331.16 24.93 o -15 2 2 267.05 308.91 18.30 o -14 2 2 1617.15 1615.58 34.61 o -13 2 2 10.84 12.51 7.83 o -12 2 2 719.51 661.18 21.23 o -11 2 2 1625.62 1603.06 24.35 o -10 2 2 497.88 510.37 18.64 o -9 2 2 4340.92 4081.10 57.81 o -8 2 2 1254.44 1403.12 20.12 o -7 2 2 18131.78 17875.14 243.83 o -6 2 2 15576.42 15968.37 225.42 o -5 2 2 16765.90 16661.20 274.67 o -4 2 2 4245.58 4308.29 33.66 o -3 2 2 6232.17 6214.55 82.30 o -2 2 2 9599.70 10363.42 161.84 o -1 2 2 65909.90 68759.40 996.60 o 0 2 2 1061.38 1096.72 15.62 o 1 2 2 4224.76 4232.13 43.67 o 2 2 2 6.77 17.14 2.68 o 3 2 2 648.16 677.27 9.33 o 4 2 2 8646.38 8731.90 154.97 o 5 2 2 312.99 299.78 8.78 o 6 2 2 7365.97 7250.08 133.70 o 7 2 2 3681.24 3771.61 79.08 o 8 2 2 4152.65 4031.35 80.14 o 9 2 2 4969.32 4927.29 61.73 o 10 2 2 5267.21 5294.48 53.78 o 11 2 2 4894.54 4774.52 72.40 o 12 2 2 1122.75 1073.49 27.58 o 13 2 2 205.29 201.49 19.52 o 14 2 2 35.72 24.99 12.54 o 15 2 2 6.53 6.60 11.90 o 16 2 2 100.44 125.28 18.61 o 17 2 2 5.60 29.90 14.49 o -17 3 2 33.87 39.80 15.27 o -16 3 2 6.84 21.91 13.49 o -15 3 2 316.31 285.55 23.89 o -14 3 2 1114.84 1080.84 30.17 o -13 3 2 76.20 109.60 12.32 o -12 3 2 1300.25 1268.04 39.11 o -11 3 2 4.19 -4.05 5.70 o -10 3 2 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