#------------------------------------------------------------------------------ #$Date: 2019-05-24 05:17:41 +0300 (Fri, 24 May 2019) $ #$Revision: 215468 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021644.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2021644 _cell_angle_alpha 90.000 _cell_angle_beta 108.581 _cell_angle_gamma 90.000 _cell_length_a 27.4361 _cell_length_b 9.0861 _cell_length_c 40.4730 _exptl_crystal_F_000 2936.00 _reflns_d_resolution_high 0.8370 _cod_data_source_file yp3184Isup3.hkl _cod_data_source_block I _shelx_title ' CF solution in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1008.42 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1016911.63 1111545.00 1527.60 o 4 0 0 260389.56 259261.11 1330.23 o 6 0 0 343649.28 343046.41 2785.34 o 8 0 0 118896.16 112555.20 5178.05 o 10 0 0 25630.33 21308.96 291.91 o 12 0 0 3866.12 4059.75 255.21 o 14 0 0 10976.67 11803.78 610.76 o 16 0 0 6874.32 7756.15 506.97 o 18 0 0 4555.08 5733.71 494.74 o 20 0 0 685.55 1199.59 266.13 o 22 0 0 236.24 207.48 194.51 o 24 0 0 2308.02 3301.74 375.11 o 26 0 0 948.89 1170.58 175.55 o 28 0 0 448.91 496.10 99.38 o 30 0 0 180.81 112.92 74.66 o 1 1 0 373368.41 360101.56 1720.36 o 3 1 0 52425.10 48128.88 689.99 o 5 1 0 34794.98 33164.07 303.43 o 7 1 0 418111.91 392079.97 2240.92 o 9 1 0 84870.89 80123.37 3455.35 o 11 1 0 187.37 183.54 32.13 o 13 1 0 27844.13 28678.28 1196.73 o 15 1 0 18935.72 20868.24 571.28 o 17 1 0 11032.88 13180.17 481.56 o 19 1 0 1002.24 1266.32 194.09 o 21 1 0 857.76 930.47 96.30 o 23 1 0 1040.78 1264.74 107.04 o 25 1 0 1713.07 2425.14 164.01 o 27 1 0 18.40 20.83 40.22 o 29 1 0 17.42 7.18 21.25 o 0 2 0 99144.66 84831.14 1766.45 o 2 2 0 1056.71 417.95 112.22 o 4 2 0 1800.80 1954.90 310.56 o 6 2 0 59412.01 60788.36 3513.75 o 8 2 0 63691.56 62258.99 1843.06 o 10 2 0 54694.21 52824.80 661.29 o 12 2 0 1268.37 1430.20 165.62 o 14 2 0 16057.01 17211.04 489.51 o 16 2 0 14498.54 17140.92 540.30 o 18 2 0 1789.08 2374.55 215.52 o 20 2 0 1402.37 1679.05 142.85 o 22 2 0 4.20 0.04 36.28 o 24 2 0 339.19 421.55 83.56 o 26 2 0 70.08 105.58 56.05 o 28 2 0 254.22 249.10 78.42 o 30 2 0 15.33 0.24 22.71 o 1 3 0 34331.35 28315.47 550.17 o 3 3 0 37524.91 33052.80 750.01 o 5 3 0 9286.49 9453.59 408.93 o 7 3 0 62582.90 56109.13 5908.05 o 9 3 0 90422.37 88185.77 6630.85 o 11 3 0 19244.14 20499.29 613.49 o 13 3 0 1660.85 1742.98 169.08 o 15 3 0 2047.72 2365.76 194.16 o 17 3 0 9839.45 11689.94 683.01 o 19 3 0 61.95 1.71 42.64 o 21 3 0 3197.63 3503.21 344.03 o 23 3 0 312.24 207.45 98.56 o 25 3 0 440.19 713.67 145.49 o 27 3 0 5.16 1.73 24.51 o 29 3 0 112.93 53.89 38.50 o 0 4 0 38177.34 38518.12 692.61 o 2 4 0 15781.17 16553.56 329.88 o 4 4 0 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14 6 0 438.91 297.10 88.41 o 16 6 0 13.48 10.49 24.70 o 18 6 0 17.68 39.63 75.87 o 20 6 0 14.21 0.39 103.66 o 22 6 0 65.11 10.07 37.65 o 24 6 0 112.63 57.09 91.10 o 1 7 0 445.00 407.19 96.44 o 3 7 0 5.64 12.24 16.13 o 5 7 0 5.75 13.28 17.54 o 7 7 0 1067.80 1390.45 112.83 o 9 7 0 295.14 466.09 80.30 o 11 7 0 112.30 64.46 50.03 o 13 7 0 328.61 217.06 151.82 o 15 7 0 3.53 12.44 88.20 o 17 7 0 64.73 102.23 85.42 o 19 7 0 174.48 228.23 176.45 o 21 7 0 63.87 30.50 34.12 o 23 7 0 0.44 1.33 14.76 o 0 8 0 288.97 738.46 483.47 o 2 8 0 121.13 77.15 47.55 o 4 8 0 72.38 21.66 20.43 o 6 8 0 305.40 515.84 79.77 o 8 8 0 6.69 13.85 40.38 o 10 8 0 6.04 30.62 28.42 o 12 8 0 165.89 108.26 79.35 o 14 8 0 0.09 0.06 34.77 o 16 8 0 34.53 60.75 30.62 o 18 8 0 30.89 20.29 27.41 o 20 8 0 6.79 14.06 20.07 o 1 9 0 20.68 0.97 36.18 o 3 9 0 500.16 703.64 139.66 o 5 9 0 421.77 566.14 116.02 o 7 9 0 5.02 37.81 42.13 o 9 9 0 35.11 97.81 171.97 o 11 9 0 10.27 20.75 39.62 o 13 9 0 101.78 186.52 51.75 o 15 9 0 7.20 9.92 12.52 o 17 9 0 0.70 4.18 36.39 o 0 10 0 38.53 63.17 69.46 o 2 10 0 0.19 21.10 17.49 o 4 10 0 53.28 77.81 94.12 o 6 10 0 0.02 34.82 113.83 o 8 10 0 0.01 58.15 119.14 o 10 10 0 29.24 147.76 117.47 o 12 10 0 19.19 18.17 91.55 o -31 1 1 73.74 57.67 41.01 o -29 1 1 19.66 11.45 30.24 o -27 1 1 79.03 73.27 34.16 o -25 1 1 298.82 399.69 65.20 o -23 1 1 4657.90 5642.26 231.06 o -21 1 1 1623.57 1764.93 125.19 o -19 1 1 775.80 1123.95 166.78 o -17 1 1 64.11 222.01 128.10 o -15 1 1 681.39 1208.04 133.52 o -13 1 1 958.55 1226.85 162.97 o -11 1 1 3258.44 4429.51 155.30 o -9 1 1 17595.17 16576.79 272.36 o -7 1 1 39928.79 43386.16 699.47 o -5 1 1 11462.35 12597.77 753.27 o -3 1 1 43548.23 39561.87 659.06 o -1 1 1 4133.62 14087.97 535.94 o 1 1 1 180686.17 180743.70 1169.32 o 3 1 1 73534.23 67566.17 1385.11 o 5 1 1 5693.03 6943.90 200.64 o 7 1 1 85948.55 87085.01 1076.27 o 9 1 1 16552.54 16212.57 598.18 o 11 1 1 2759.51 3041.34 113.71 o 13 1 1 473.43 514.90 86.43 o 15 1 1 450.51 813.17 145.16 o 17 1 1 320.78 621.13 127.12 o 19 1 1 180.29 150.90 139.88 o 21 1 1 2127.67 2283.72 186.17 o 23 1 1 3697.81 4200.54 197.77 o 25 1 1 217.80 265.13 74.10 o 27 1 1 141.50 141.36 59.63 o 29 1 1 8.81 6.72 13.62 o -30 2 1 0.49 0.01 15.32 o -28 2 1 0.04 12.76 36.91 o -26 2 1 36.31 27.45 23.36 o -24 2 1 58.80 112.83 65.62 o -22 2 1 3.57 5.58 17.40 o -20 2 1 4102.81 4325.23 240.06 o -18 2 1 2595.82 2968.23 258.29 o -16 2 1 152.61 171.13 76.05 o -14 2 1 2088.39 2273.52 146.67 o -12 2 1 2795.56 2985.06 167.71 o -10 2 1 8606.84 9560.60 320.51 o -8 2 1 4260.48 4165.42 166.26 o -6 2 1 14026.30 14282.42 350.69 o -4 2 1 897.53 584.02 233.05 o -2 2 1 70159.40 67037.54 840.94 o 0 2 1 7520.79 6003.07 454.51 o 2 2 1 142779.84 141637.48 1896.68 o 4 2 1 363.52 392.25 205.80 o 6 2 1 8047.26 7885.41 414.13 o 8 2 1 718.11 494.24 48.59 o 10 2 1 1157.33 1068.48 73.04 o 12 2 1 4146.30 3619.88 157.65 o 14 2 1 1563.77 1933.50 177.15 o 16 2 1 220.04 234.48 131.57 o 18 2 1 1524.41 1886.67 193.02 o 20 2 1 1542.95 1876.64 145.81 o 22 2 1 83.19 26.14 19.67 o 24 2 1 91.45 77.44 41.57 o 26 2 1 246.44 305.18 74.27 o 28 2 1 114.05 61.33 29.71 o 30 2 1 0.82 0.28 21.58 o -29 3 1 22.96 10.59 39.46 o -27 3 1 196.36 249.61 99.00 o -25 3 1 4.17 15.49 35.38 o -23 3 1 65.56 31.03 36.09 o -21 3 1 2144.64 2648.71 230.69 o -19 3 1 780.45 700.88 90.42 o -17 3 1 375.54 711.06 162.03 o -15 3 1 665.40 971.83 104.01 o -13 3 1 64.93 85.80 20.42 o -11 3 1 77.41 39.96 27.25 o -9 3 1 1545.17 1837.75 122.53 o -7 3 1 1414.15 1685.53 141.57 o -5 3 1 821.88 1053.41 51.48 o -3 3 1 7307.14 8141.36 238.33 o -1 3 1 1461.05 1529.26 90.01 o 1 3 1 17963.11 16180.02 370.63 o 3 3 1 2799.95 2233.06 113.51 o 5 3 1 16685.38 15915.12 606.05 o 7 3 1 9836.13 10495.84 461.65 o 9 3 1 799.90 1028.38 147.40 o 11 3 1 37.74 62.60 51.51 o 13 3 1 487.90 348.99 90.28 o 15 3 1 1244.14 1397.22 275.69 o 17 3 1 392.52 488.54 153.27 o 19 3 1 865.59 858.54 128.65 o 21 3 1 865.35 770.05 168.96 o 23 3 1 35.87 5.09 27.41 o 25 3 1 89.65 87.21 42.70 o 27 3 1 7.43 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76.00 o -19 5 1 87.04 94.79 84.20 o -17 5 1 2223.51 2784.46 566.39 o -15 5 1 1901.43 2248.85 204.53 o -13 5 1 15.54 16.07 40.67 o -11 5 1 398.00 349.93 128.12 o -9 5 1 5428.45 5363.12 387.10 o -7 5 1 1316.10 1211.40 135.09 o -5 5 1 52.12 27.90 70.16 o -3 5 1 39.83 27.10 18.68 o -1 5 1 134.29 37.56 32.56 o 1 5 1 9831.53 10830.81 728.98 o 3 5 1 6358.80 6289.88 392.65 o 5 5 1 230.52 180.32 26.61 o 7 5 1 4022.06 4104.09 282.87 o 9 5 1 2439.10 2489.59 303.77 o 11 5 1 1738.17 1691.74 210.41 o 13 5 1 311.90 446.83 90.10 o 15 5 1 306.44 406.21 86.83 o 17 5 1 228.68 294.56 75.75 o 19 5 1 509.81 541.08 237.78 o 21 5 1 70.79 89.05 73.51 o 23 5 1 3.85 0.22 48.02 o 25 5 1 26.58 178.64 113.70 o 27 5 1 77.97 166.69 82.17 o -26 6 1 194.50 329.60 114.53 o -24 6 1 70.75 143.44 99.94 o -22 6 1 62.86 0.33 28.81 o -20 6 1 73.01 17.28 72.68 o -18 6 1 320.12 171.34 196.41 o -16 6 1 2512.38 2849.25 243.00 o -14 6 1 15.30 11.52 18.74 o -12 6 1 197.73 161.24 37.56 o -10 6 1 1154.06 1123.08 216.33 o -8 6 1 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13 7 1 251.68 167.66 67.98 o 15 7 1 849.68 690.24 246.52 o 17 7 1 244.21 53.57 34.41 o 19 7 1 26.17 22.78 43.08 o 21 7 1 8.10 9.77 33.88 o 23 7 1 2.56 6.79 14.88 o -20 8 1 159.03 155.07 50.35 o -18 8 1 240.07 135.12 56.86 o -16 8 1 393.81 241.72 157.60 o -14 8 1 215.61 87.03 54.03 o -12 8 1 86.22 14.72 45.55 o -10 8 1 922.45 1011.83 252.62 o -8 8 1 607.90 998.25 131.96 o -6 8 1 27.56 114.71 50.38 o -4 8 1 363.49 256.35 78.46 o -2 8 1 121.24 72.63 34.31 o 0 8 1 998.53 546.59 322.04 o 2 8 1 1746.81 1450.47 238.19 o 4 8 1 12.29 14.26 25.40 o 6 8 1 952.44 1070.81 145.84 o 8 8 1 2527.75 3535.21 310.53 o 10 8 1 502.33 604.95 102.05 o 12 8 1 15.11 7.93 19.45 o 14 8 1 70.32 16.27 19.06 o 16 8 1 275.21 71.95 71.32 o 18 8 1 78.56 38.36 30.68 o 20 8 1 133.10 162.82 50.73 o -17 9 1 132.18 87.99 44.65 o -15 9 1 166.96 116.14 56.46 o -13 9 1 0.33 16.02 44.86 o -11 9 1 21.13 8.86 39.39 o -9 9 1 79.10 92.38 115.75 o -7 9 1 998.53 1459.28 170.05 o -5 9 1 253.85 326.71 78.98 o -3 9 1 171.67 92.47 44.95 o -1 9 1 453.23 322.57 65.55 o 1 9 1 493.78 464.86 108.72 o 3 9 1 81.28 89.03 50.02 o 5 9 1 95.72 142.42 96.16 o 7 9 1 9.12 38.12 36.45 o 9 9 1 238.40 553.07 293.08 o 11 9 1 7.54 82.64 110.38 o 13 9 1 77.22 72.49 91.24 o 15 9 1 20.29 6.25 52.94 o 17 9 1 8.34 0.78 36.07 o -12 10 1 246.76 123.30 109.37 o -10 10 1 171.84 165.35 35.27 o -8 10 1 306.45 314.27 66.97 o -6 10 1 23.75 55.13 133.60 o -4 10 1 220.98 251.11 63.81 o -2 10 1 94.78 82.79 35.81 o 0 10 1 292.87 289.21 82.64 o 2 10 1 325.86 409.67 101.20 o 4 10 1 30.79 63.67 64.96 o 6 10 1 133.18 194.06 72.30 o 8 10 1 265.25 313.37 118.88 o 10 10 1 112.68 89.50 66.07 o -30 0 2 148.68 147.05 36.99 o -28 0 2 1.76 19.39 17.49 o -26 0 2 32.41 51.52 35.44 o -24 0 2 270.84 245.81 111.70 o -22 0 2 3781.19 3871.88 1366.89 o -20 0 2 20.83 26.99 80.44 o -18 0 2 7228.55 8832.49 641.32 o -16 0 2 31516.60 36012.89 1162.09 o -14 0 2 4747.10 4979.33 312.56 o -12 0 2 624.95 575.51 39.58 o -10 0 2 2121.31 1956.06 152.32 o -8 0 2 53737.25 49424.91 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