#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/79/2017989.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_2017989_Fobs loop_ _publ_author_name 'Zhong, Kai-Long' 'Chen, Li' 'Chen, Lin' _publ_section_title ; Poly[diaquabis(\m-4,4'-bipyridine-\k^2^N:N')bis(ethane-1,2-diol)di-\m-sulfato-dicopper(II)] ; _journal_coeditor_code SF3145 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m62 _journal_page_last m64 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.870 _cell_angle_gamma 90.000 _cell_length_a 11.0603 _cell_length_b 22.2200 _cell_length_c 12.2080 _exptl_crystal_F_000 1624.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file sf3145Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 376.00 _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, -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 54207.58 59171.70 1007.83 o 4 0 0 135392.75 149453.55 1216.74 o 6 0 0 8147.21 8512.36 168.84 o 8 0 0 16967.03 17004.74 282.31 o 10 0 0 22615.83 22871.15 505.48 o 12 0 0 17451.36 18738.70 423.41 o 14 0 0 6198.43 6619.65 282.74 o 3 1 0 3326.61 2937.26 63.19 o 5 1 0 831.12 968.65 48.94 o 7 1 0 183.16 145.02 53.01 o 9 1 0 569.69 493.92 56.30 o 11 1 0 1445.67 1365.86 137.88 o 13 1 0 496.94 535.32 93.47 o 2 2 0 9163.19 8637.53 201.01 o 4 2 0 3567.77 3752.96 69.34 o 6 2 0 2442.49 2575.73 77.46 o 8 2 0 4.21 153.03 66.17 o 10 2 0 73.24 35.20 57.14 o 12 2 0 113.02 228.96 87.53 o 14 2 0 190.49 208.24 80.99 o 1 3 0 233.55 213.42 14.84 o 3 3 0 7201.90 6639.16 149.81 o 5 3 0 710.92 855.03 52.10 o 7 3 0 3.83 74.12 53.96 o 9 3 0 85.73 112.10 51.89 o 11 3 0 0.89 125.60 91.66 o 13 3 0 29.36 66.24 70.34 o 2 4 0 3078.72 3669.29 89.51 o 4 4 0 75826.20 71404.05 1247.20 o 6 4 0 46687.54 49276.21 357.77 o 8 4 0 22562.27 24356.03 238.50 o 10 4 0 9600.01 9422.71 173.59 o 12 4 0 2528.84 2582.07 133.12 o 14 4 0 354.08 377.14 131.37 o 1 5 0 213.80 275.60 28.58 o 3 5 0 3636.27 3398.53 54.99 o 5 5 0 2274.86 2597.33 96.39 o 7 5 0 108.43 173.69 72.36 o 9 5 0 2426.17 2321.68 83.01 o 11 5 0 333.37 435.49 92.83 o 13 5 0 628.57 764.33 95.19 o 0 6 0 1078.17 1100.88 65.76 o 2 6 0 6529.02 6009.77 60.57 o 4 6 0 2478.89 2508.47 53.30 o 6 6 0 2205.99 2105.70 69.05 o 8 6 0 519.58 517.00 51.93 o 10 6 0 123.55 129.65 59.81 o 12 6 0 10.70 162.58 95.74 o 1 7 0 27.23 13.54 20.29 o 3 7 0 6593.17 6782.81 119.91 o 5 7 0 1232.71 1328.95 57.88 o 7 7 0 227.62 223.09 40.55 o 9 7 0 8.88 153.74 63.33 o 11 7 0 468.83 431.48 126.49 o 13 7 0 140.75 193.92 149.74 o 0 8 0 141374.42 136776.70 789.38 o 2 8 0 17014.50 15871.55 105.08 o 4 8 0 31841.96 31425.09 214.15 o 6 8 0 15926.00 16113.44 192.74 o 8 8 0 12139.52 11485.85 339.16 o 10 8 0 5469.75 5369.93 185.61 o 12 8 0 3982.36 4199.15 154.35 o 1 9 0 26.33 15.07 16.32 o 3 9 0 2312.28 2301.85 47.65 o 5 9 0 7.61 72.68 37.38 o 7 9 0 630.03 614.72 52.14 o 9 9 0 1425.78 1390.33 85.68 o 11 9 0 624.67 670.79 94.25 o 13 9 0 258.57 224.21 91.61 o 0 10 0 5391.23 6084.51 103.73 o 2 10 0 3031.38 2722.83 47.46 o 4 10 0 217.80 223.32 33.33 o 6 10 0 5051.20 5346.79 98.59 o 8 10 0 502.11 458.92 53.90 o 10 10 0 1138.87 1061.80 154.24 o 12 10 0 19.66 109.90 60.77 o 1 11 0 440.73 471.94 35.32 o 3 11 0 638.68 714.40 37.35 o 5 11 0 5205.33 5053.51 90.13 o 7 11 0 1794.66 1843.00 70.96 o 9 11 0 79.19 211.11 62.33 o 11 11 0 763.25 814.87 159.50 o 13 11 0 51.94 130.96 74.91 o 0 12 0 66573.50 66680.08 725.21 o 2 12 0 10285.33 9318.11 93.10 o 4 12 0 35396.53 35179.47 301.23 o 6 12 0 20821.59 21131.48 196.90 o 8 12 0 17873.33 18564.83 230.96 o 10 12 0 6309.81 6210.64 252.22 o 12 12 0 3097.41 3032.69 152.33 o 1 13 0 0.72 98.19 30.88 o 3 13 0 129.40 187.07 67.55 o 5 13 0 1.17 29.05 38.27 o 7 13 0 1194.57 1210.30 76.89 o 9 13 0 406.23 329.55 69.02 o 11 13 0 1287.24 1264.13 97.71 o 0 14 0 183.28 294.01 39.30 o 2 14 0 7462.32 7566.05 106.24 o 4 14 0 1293.51 1312.64 54.23 o 6 14 0 10185.46 10391.56 123.53 o 8 14 0 973.24 856.71 154.84 o 10 14 0 1502.63 1588.78 171.13 o 12 14 0 4.78 92.46 51.71 o 1 15 0 533.12 496.25 38.78 o 3 15 0 1501.68 1510.14 58.53 o 5 15 0 9028.07 8550.51 104.65 o 7 15 0 3818.96 3732.55 95.37 o 9 15 0 2153.59 2010.63 97.83 o 11 15 0 347.70 318.73 71.96 o 0 16 0 41766.90 44013.57 483.51 o 2 16 0 22094.42 23097.70 191.15 o 4 16 0 69.96 132.36 36.56 o 6 16 0 410.39 375.53 42.30 o 8 16 0 175.38 191.13 51.57 o 10 16 0 3243.06 3651.58 151.95 o 1 17 0 171.76 170.80 32.28 o 3 17 0 430.16 428.76 47.91 o 5 17 0 945.64 910.34 52.49 o 7 17 0 87.58 77.80 52.20 o 9 17 0 0.11 64.03 42.56 o 11 17 0 186.88 203.49 70.03 o 0 18 0 289.29 236.08 51.71 o 2 18 0 3541.05 3647.15 104.98 o 4 18 0 156.25 143.87 49.11 o 6 18 0 3014.42 2963.51 90.58 o 8 18 0 84.37 141.03 46.33 o 10 18 0 437.40 465.73 113.58 o 1 19 0 206.88 164.97 34.46 o 3 19 0 567.13 480.33 40.64 o 5 19 0 3818.40 3631.31 96.09 o 7 19 0 1708.64 1544.35 86.92 o 9 19 0 705.82 654.59 71.99 o 0 20 0 2560.12 3146.32 102.23 o 2 20 0 10641.09 11432.37 110.64 o 4 20 0 4280.42 4154.22 102.54 o 6 20 0 22071.79 22212.91 488.28 o 8 20 0 5784.88 5660.51 143.83 o 10 20 0 5591.02 4731.41 268.55 o 1 21 0 77.29 90.58 33.28 o 3 21 0 121.47 129.81 25.08 o 5 21 0 1579.48 1533.66 77.34 o 7 21 0 176.22 188.54 49.81 o 9 21 0 4.96 130.06 93.47 o 0 22 0 1707.88 1702.28 81.67 o 2 22 0 2512.56 2496.92 63.71 o 4 22 0 363.39 347.43 45.91 o 6 22 0 650.34 599.45 102.16 o 8 22 0 482.57 475.13 52.64 o 1 23 0 19.46 45.68 29.37 o 3 23 0 16.08 65.16 34.30 o 5 23 0 1224.97 1093.36 76.01 o 7 23 0 476.78 423.27 138.35 o 0 24 0 7744.79 6772.20 473.98 o 2 24 0 15617.29 15516.60 194.49 o 4 24 0 3708.95 3680.50 150.90 o 6 24 0 9144.40 9546.52 430.15 o 1 25 0 8.02 82.20 76.38 o 3 25 0 2.59 -1.73 39.87 o 5 25 0 256.36 236.91 76.73 o 7 25 0 17.36 170.90 126.02 o 0 26 0 1040.39 1159.54 128.58 o 2 26 0 504.98 548.58 66.02 o 4 26 0 51.03 52.90 38.67 o 6 26 0 75.69 108.82 87.42 o 1 27 0 9.43 79.38 56.73 o 3 27 0 6.54 86.62 37.00 o 5 27 0 714.00 529.43 97.42 o 0 28 0 1261.74 1221.86 117.88 o 2 28 0 7674.24 7462.83 153.60 o -13 1 1 340.71 150.47 80.50 o -11 1 1 544.77 523.83 87.13 o -9 1 1 1173.67 1026.01 77.05 o -7 1 1 8106.37 8076.61 132.16 o -5 1 1 13765.70 15627.41 137.71 o -3 1 1 9509.68 9105.33 120.54 o 3 1 1 2760.64 2623.52 69.40 o 5 1 1 495.59 413.57 44.07 o 7 1 1 5532.30 5806.63 115.73 o 9 1 1 2691.62 2691.88 87.34 o 11 1 1 290.66 339.96 89.54 o 13 1 1 91.37 191.06 83.90 o -14 2 1 54.36 142.82 114.28 o -12 2 1 6534.41 7379.59 399.11 o -10 2 1 796.44 657.31 102.42 o -8 2 1 24181.64 25427.85 257.16 o -6 2 1 27408.05 28418.09 317.42 o -4 2 1 14824.44 12281.48 193.68 o -2 2 1 1637.81 1294.36 48.69 o 2 2 1 817.41 664.58 75.38 o 4 2 1 100731.08 106966.80 1171.46 o 6 2 1 27338.11 27842.19 236.94 o 8 2 1 15807.94 17100.30 192.63 o 10 2 1 12502.60 12759.44 271.65 o 12 2 1 2936.63 2988.55 164.39 o 14 2 1 1391.53 1392.83 127.51 o -13 3 1 151.87 219.90 96.49 o -11 3 1 332.32 365.47 83.51 o -9 3 1 627.07 742.12 75.52 o -7 3 1 5333.48 5549.71 109.24 o -5 3 1 3024.44 3295.85 85.79 o -3 3 1 4873.14 4986.29 90.04 o -1 3 1 872.59 1094.42 24.25 o 1 3 1 2121.69 2306.48 47.29 o 3 3 1 6694.86 6681.60 115.85 o 5 3 1 3419.99 3307.62 71.07 o 7 3 1 13769.18 14358.29 171.94 o 9 3 1 2084.18 2028.37 104.90 o 11 3 1 3628.54 3778.56 154.44 o 13 3 1 847.22 932.82 114.04 o -14 4 1 334.61 275.13 92.75 o -12 4 1 15.79 108.84 65.37 o -10 4 1 821.97 799.68 105.05 o -8 4 1 3195.37 3282.26 98.82 o -6 4 1 8270.75 8358.33 114.60 o -4 4 1 13962.37 14332.63 168.04 o -2 4 1 10036.02 9863.06 369.70 o 0 4 1 369.73 347.95 24.94 o 2 4 1 202.72 163.00 30.67 o 4 4 1 2795.00 2718.77 67.93 o 6 4 1 2.90 45.77 43.51 o 8 4 1 39.52 117.63 56.04 o 10 4 1 32.61 29.67 42.86 o 12 4 1 55.07 94.81 85.27 o 14 4 1 0.02 30.16 60.42 o -13 5 1 185.41 226.38 80.03 o -11 5 1 928.62 988.78 112.22 o -9 5 1 0.09 102.51 48.18 o -7 5 1 2805.34 3199.77 94.90 o -5 5 1 230.16 174.73 38.48 o -3 5 1 1580.15 1529.44 42.16 o -1 5 1 114.13 166.18 26.87 o 1 5 1 40.33 89.85 29.70 o 3 5 1 1486.35 1349.37 51.28 o 5 5 1 3319.81 3655.38 82.39 o 7 5 1 173.60 221.95 48.42 o 9 5 1 469.90 358.27 52.78 o 11 5 1 66.50 104.09 84.25 o 13 5 1 68.83 152.22 94.05 o -14 6 1 77.86 56.92 56.48 o -12 6 1 3287.85 3203.94 160.58 o -10 6 1 1459.43 1415.63 108.83 o -8 6 1 1978.45 1733.69 77.04 o -6 6 1 16997.22 15529.69 220.09 o -4 6 1 2526.31 3675.01 85.20 o -2 6 1 18969.82 18657.92 115.06 o 0 6 1 107908.73 110750.66 1059.37 o 2 6 1 4605.57 4291.98 78.66 o 6 6 1 441.24 256.79 39.72 o 8 6 1 4144.09 3906.57 93.75 o 10 6 1 8565.24 8641.77 186.15 o 12 6 1 4114.35 4084.00 274.37 o -13 7 1 223.19 184.47 81.06 o -11 7 1 276.15 239.52 71.61 o -9 7 1 90.08 121.25 66.44 o -7 7 1 1335.29 1557.02 75.10 o -5 7 1 2392.50 2602.69 69.34 o -3 7 1 2499.22 2369.53 48.66 o -1 7 1 6189.77 5798.64 65.92 o 1 7 1 4449.34 4248.27 45.51 o 3 7 1 2150.30 1767.58 60.20 o 5 7 1 230.17 248.95 32.24 o 7 7 1 1837.63 1875.90 117.90 o 9 7 1 902.80 903.95 69.51 o 11 7 1 658.28 845.52 114.64 o 13 7 1 411.02 399.85 97.19 o -12 8 1 182.86 281.34 138.93 o -10 8 1 490.73 581.18 125.56 o -8 8 1 553.37 506.71 54.55 o -6 8 1 3811.60 3985.27 112.79 o -4 8 1 2804.21 2937.56 62.34 o -2 8 1 1605.77 1419.95 51.75 o 0 8 1 1619.85 1748.07 40.99 o 2 8 1 17.28 75.15 22.85 o 4 8 1 1147.75 1230.27 49.17 o 6 8 1 343.84 258.93 40.06 o 8 8 1 21.21 73.11 52.29 o 10 8 1 207.71 239.46 55.20 o 12 8 1 163.91 252.76 92.03 o -13 9 1 215.20 196.34 73.44 o -11 9 1 197.72 278.61 112.89 o -9 9 1 416.32 385.32 65.02 o -7 9 1 1960.99 1967.96 89.24 o -5 9 1 1264.32 1425.77 59.70 o -3 9 1 621.65 687.50 35.33 o -1 9 1 930.05 1120.18 40.62 o 1 9 1 2228.07 2617.79 60.33 o 3 9 1 2513.88 2648.43 45.13 o 5 9 1 741.75 802.14 44.78 o 7 9 1 234.33 192.45 41.74 o 9 9 1 349.27 365.35 57.75 o 11 9 1 296.77 210.70 114.28 o 13 9 1 134.17 109.12 58.50 o -12 10 1 7678.11 7501.22 192.85 o -10 10 1 8271.00 8281.39 223.68 o -8 10 1 13313.78 12856.03 155.82 o -6 10 1 31221.54 33249.97 290.79 o -4 10 1 16151.34 16267.33 160.99 o -2 10 1 52958.03 55502.48 271.05 o 2 10 1 45481.11 47291.86 234.89 o 4 10 1 56296.83 58527.94 541.19 o 6 10 1 13457.45 13321.99 151.80 o 8 10 1 15598.19 15273.83 209.25 o 10 10 1 16904.64 16432.80 363.91 o 12 10 1 10098.65 10676.19 277.99 o -13 11 1 31.38 200.39 71.88 o -11 11 1 1442.57 1268.81 113.49 o -9 11 1 67.39 59.85 49.24 o -7 11 1 132.59 143.51 50.08 o -5 11 1 1145.48 1094.42 60.11 o -3 11 1 10994.50 11036.61 111.59 o -1 11 1 10920.61 11111.21 109.06 o 1 11 1 7535.99 7692.79 112.49 o 3 11 1 7656.76 7359.62 79.53 o 5 11 1 32.48 83.93 39.75 o 7 11 1 1270.14 1232.30 68.25 o 9 11 1 556.03 540.54 71.51 o 11 11 1 804.07 875.87 96.64 o 13 11 1 307.50 409.55 79.18 o -12 12 1 1098.09 1434.92 118.54 o -10 12 1 1444.72 1413.44 110.48 o -8 12 1 433.12 312.56 72.57 o -6 12 1 6566.02 6788.51 112.52 o -4 12 1 1292.65 1356.80 55.59 o -2 12 1 3404.77 3265.25 61.18 o 0 12 1 0.62 77.22 24.57 o 2 12 1 2010.59 1890.86 49.57 o 4 12 1 21.63 69.73 34.28 o 6 12 1 2832.08 2884.28 97.56 o 8 12 1 145.10 89.75 39.59 o 10 12 1 213.60 251.70 84.10 o 12 12 1 559.61 606.87 80.27 o -11 13 1 87.69 20.77 56.12 o -9 13 1 86.39 102.56 48.94 o -7 13 1 1066.95 1027.04 55.87 o -5 13 1 4.44 40.31 34.65 o -3 13 1 383.81 418.10 37.80 o -1 13 1 286.14 249.21 35.84 o 1 13 1 97.23 83.08 26.01 o 3 13 1 1113.80 1058.66 43.43 o 5 13 1 2307.79 2103.15 60.15 o 7 13 1 44.52 124.12 71.64 o 9 13 1 2527.13 2511.80 89.55 o 11 13 1 218.19 206.14 64.15 o -12 14 1 1215.05 1165.54 108.99 o -10 14 1 8626.37 8734.58 191.80 o -8 14 1 13444.53 13098.65 406.69 o -6 14 1 34196.48 35525.07 260.09 o -4 14 1 16998.08 16999.40 190.96 o -2 14 1 9851.55 9202.65 131.80 o 0 14 1 23695.06 24478.18 223.41 o 2 14 1 21043.30 21244.09 230.99 o 4 14 1 31216.16 31677.88 355.24 o 6 14 1 34610.06 35787.52 312.75 o 8 14 1 17231.80 18447.99 296.80 o 10 14 1 8257.39 7899.23 175.43 o 12 14 1 4312.17 4495.80 152.53 o -11 15 1 358.70 358.67 185.08 o -9 15 1 1777.41 1893.52 158.46 o -7 15 1 111.50 96.06 40.37 o -5 15 1 5082.04 5227.35 118.80 o -3 15 1 262.77 291.41 36.41 o -1 15 1 4897.72 5156.69 125.95 o 1 15 1 3960.10 4268.36 72.13 o 3 15 1 93.35 116.97 28.61 o 5 15 1 0.85 38.35 33.39 o 7 15 1 448.03 381.29 48.28 o 9 15 1 626.52 519.21 54.61 o 11 15 1 150.80 212.42 62.08 o -10 16 1 1042.27 1276.64 106.77 o -8 16 1 2223.79 2162.78 187.88 o -6 16 1 1358.94 1386.51 77.26 o -4 16 1 3198.18 3175.70 73.37 o -2 16 1 3481.32 3543.43 70.41 o 0 16 1 222.86 241.85 29.25 o 2 16 1 2480.44 2575.82 64.17 o 4 16 1 214.92 218.11 38.44 o 6 16 1 307.47 326.30 53.62 o 8 16 1 136.42 158.33 49.22 o 10 16 1 33.24 153.18 63.61 o -11 17 1 91.93 68.80 52.52 o -9 17 1 1843.50 1965.89 112.00 o -7 17 1 248.70 180.17 48.94 o -5 17 1 70.82 34.90 32.21 o -3 17 1 2340.55 2636.70 154.49 o -1 17 1 949.75 930.85 65.81 o 1 17 1 846.08 874.08 46.09 o 3 17 1 1610.16 1701.11 183.49 o 5 17 1 6016.18 6268.60 122.97 o 7 17 1 2008.88 1871.12 67.78 o 9 17 1 784.19 724.29 150.32 o 11 17 1 2043.65 1822.44 197.17 o -10 18 1 7822.46 7467.92 403.88 o -8 18 1 1446.45 1466.11 174.08 o -6 18 1 14340.28 14432.67 240.53 o -4 18 1 3548.07 3599.59 84.69 o -2 18 1 14961.43 14913.25 136.19 o 0 18 1 12996.24 13331.92 125.44 o 2 18 1 23557.57 24463.73 208.51 o 4 18 1 5771.56 5739.24 117.63 o 6 18 1 11550.89 11941.42 247.38 o 8 18 1 4399.34 4501.86 188.70 o 10 18 1 3784.21 3453.14 153.34 o -9 19 1 430.02 360.55 69.29 o -7 19 1 0.82 60.87 41.28 o -5 19 1 215.50 235.09 41.06 o -3 19 1 17.36 35.35 27.55 o -1 19 1 171.51 151.04 39.79 o 1 19 1 659.38 551.21 39.75 o 3 19 1 524.80 394.28 36.54 o 5 19 1 973.37 932.28 63.94 o 7 19 1 0.33 70.59 30.11 o 9 19 1 167.15 210.66 148.81 o -10 20 1 310.18 194.79 63.86 o -8 20 1 1.77 131.61 64.97 o -6 20 1 1837.18 1875.52 93.37 o -4 20 1 2.28 63.17 28.45 o -2 20 1 353.99 345.34 40.20 o 0 20 1 538.74 602.91 38.01 o 2 20 1 143.29 165.70 31.24 o 4 20 1 1225.63 1182.85 63.34 o 6 20 1 1637.53 1639.87 97.51 o 8 20 1 461.10 533.70 67.81 o 10 20 1 214.52 223.68 135.32 o -9 21 1 266.11 336.94 69.50 o -7 21 1 10.90 49.17 52.01 o -5 21 1 101.26 105.31 68.45 o -3 21 1 117.88 125.82 34.42 o -1 21 1 3.64 60.80 26.82 o 1 21 1 46.40 102.11 41.59 o 3 21 1 93.45 115.75 36.08 o 5 21 1 1874.23 1735.26 93.11 o 7 21 1 474.87 534.12 97.74 o 9 21 1 1230.13 1226.51 153.23 o -8 22 1 2550.70 2610.82 295.06 o -6 22 1 13019.52 13049.68 196.06 o -4 22 1 4514.64 4112.06 230.42 o -2 22 1 16694.20 15798.84 160.43 o 0 22 1 18638.08 17550.85 275.51 o 2 22 1 19100.29 18031.00 195.22 o 4 22 1 7686.48 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