#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218097.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_2218097_Fobs loop_ _publ_author_name 'Kirillov, Alexander M.' 'Smole\'nski, Piotr' 'Guedes da Silva, M. F\'atima C.' 'Kopylovich, Maximilian N.' 'Pombeiro, Armando J. L.' _publ_section_title ; Three-dimensional hydrogen-bonded supramolecular assembly in tetrakis(1,3,5-triaza-7-phosphaadamantane)copper(I) chloride hexahydrate ; _journal_coeditor_code DN2329 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m603 _journal_page_last m604 _journal_volume 64 _journal_year 2008 _space_group_IT_number 227 _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 19.7955 _cell_length_b 19.7955 _cell_length_c 19.7955 _exptl_crystal_F_000 3536.00 _reflns_d_resolution_high 0.7825 _[local]_cod_data_source_file dn2329Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' max1001b in F d -3 m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1117.98 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/4, -y+1/4, z' 'x, -y+1/4, -z+1/4' '-x+1/4, y, -z+1/4' 'z, x, y' 'y, z, x' '-z+1/4, -x+1/4, y' '-y+1/4, z, -x+1/4' 'z, -x+1/4, -y+1/4' '-y+1/4, -z+1/4, x' '-z+1/4, x, -y+1/4' 'y, -z+1/4, -x+1/4' '-y, -x, -z' 'y+1/4, x+1/4, -z' 'y+1/4, -x, z+1/4' '-y, x+1/4, z+1/4' '-x, -z, -y' '-z, -y, -x' 'x+1/4, z+1/4, -y' '-z, y+1/4, x+1/4' 'x+1/4, -z, y+1/4' 'z+1/4, y+1/4, -x' '-x, z+1/4, y+1/4' 'z+1/4, -y, x+1/4' 'x, y+1/2, z+1/2' '-x+1/4, -y+3/4, z+1/2' 'x, -y+3/4, -z+3/4' '-x+1/4, y+1/2, -z+3/4' 'z, x+1/2, y+1/2' 'y, z+1/2, x+1/2' '-z+1/4, -x+3/4, y+1/2' '-y+1/4, z+1/2, -x+3/4' 'z, -x+3/4, -y+3/4' '-y+1/4, -z+3/4, x+1/2' '-z+1/4, x+1/2, -y+3/4' 'y, -z+3/4, -x+3/4' '-y, -x+1/2, -z+1/2' 'y+1/4, x+3/4, -z+1/2' 'y+1/4, -x+1/2, z+3/4' '-y, x+3/4, z+3/4' '-x, -z+1/2, -y+1/2' '-z, -y+1/2, -x+1/2' 'x+1/4, z+3/4, -y+1/2' '-z, y+3/4, x+3/4' 'x+1/4, -z+1/2, y+3/4' 'z+1/4, y+3/4, -x+1/2' '-x, z+3/4, y+3/4' 'z+1/4, -y+1/2, x+3/4' 'x+1/2, y, z+1/2' '-x+3/4, -y+1/4, z+1/2' 'x+1/2, -y+1/4, -z+3/4' '-x+3/4, y, -z+3/4' 'z+1/2, x, y+1/2' 'y+1/2, z, x+1/2' '-z+3/4, -x+1/4, y+1/2' '-y+3/4, z, -x+3/4' 'z+1/2, -x+1/4, -y+3/4' '-y+3/4, -z+1/4, x+1/2' '-z+3/4, x, -y+3/4' 'y+1/2, -z+1/4, -x+3/4' '-y+1/2, -x, -z+1/2' 'y+3/4, x+1/4, -z+1/2' 'y+3/4, -x, z+3/4' '-y+1/2, x+1/4, z+3/4' '-x+1/2, -z, -y+1/2' '-z+1/2, -y, -x+1/2' 'x+3/4, z+1/4, -y+1/2' '-z+1/2, y+1/4, x+3/4' 'x+3/4, -z, y+3/4' 'z+3/4, y+1/4, -x+1/2' '-x+1/2, z+1/4, y+3/4' 'z+3/4, -y, x+3/4' 'x+1/2, y+1/2, z' '-x+3/4, -y+3/4, z' 'x+1/2, -y+3/4, -z+1/4' '-x+3/4, y+1/2, -z+1/4' 'z+1/2, x+1/2, y' 'y+1/2, z+1/2, x' '-z+3/4, -x+3/4, y' '-y+3/4, z+1/2, -x+1/4' 'z+1/2, -x+3/4, -y+1/4' '-y+3/4, -z+3/4, x' '-z+3/4, x+1/2, -y+1/4' 'y+1/2, -z+3/4, -x+1/4' '-y+1/2, -x+1/2, -z' 'y+3/4, x+3/4, -z' 'y+3/4, -x+1/2, z+1/4' '-y+1/2, x+3/4, z+1/4' '-x+1/2, -z+1/2, -y' '-z+1/2, -y+1/2, -x' 'x+3/4, z+3/4, -y' '-z+1/2, y+3/4, x+1/4' 'x+3/4, -z+1/2, y+1/4' 'z+3/4, y+3/4, -x' '-x+1/2, z+3/4, y+1/4' 'z+3/4, -y+1/2, x+1/4' '-x, -y, -z' 'x-1/4, y-1/4, -z' '-x, y-1/4, z-1/4' 'x-1/4, -y, z-1/4' '-z, -x, -y' '-y, -z, -x' 'z-1/4, x-1/4, -y' 'y-1/4, -z, x-1/4' '-z, x-1/4, y-1/4' 'y-1/4, z-1/4, -x' 'z-1/4, -x, y-1/4' '-y, z-1/4, x-1/4' 'y, x, z' '-y-1/4, -x-1/4, z' '-y-1/4, x, -z-1/4' 'y, -x-1/4, -z-1/4' 'x, z, y' 'z, y, x' '-x-1/4, -z-1/4, y' 'z, -y-1/4, -x-1/4' '-x-1/4, z, -y-1/4' '-z-1/4, -y-1/4, x' 'x, -z-1/4, -y-1/4' '-z-1/4, y, -x-1/4' '-x, -y+1/2, -z+1/2' 'x-1/4, y+1/4, -z+1/2' '-x, y+1/4, z+1/4' 'x-1/4, -y+1/2, z+1/4' '-z, -x+1/2, -y+1/2' '-y, -z+1/2, -x+1/2' 'z-1/4, x+1/4, -y+1/2' 'y-1/4, -z+1/2, x+1/4' '-z, x+1/4, y+1/4' 'y-1/4, z+1/4, -x+1/2' 'z-1/4, -x+1/2, y+1/4' '-y, z+1/4, x+1/4' 'y, x+1/2, z+1/2' '-y-1/4, -x+1/4, z+1/2' '-y-1/4, x+1/2, -z+1/4' 'y, -x+1/4, -z+1/4' 'x, z+1/2, y+1/2' 'z, y+1/2, x+1/2' '-x-1/4, -z+1/4, y+1/2' 'z, -y+1/4, -x+1/4' '-x-1/4, z+1/2, -y+1/4' '-z-1/4, -y+1/4, x+1/2' 'x, -z+1/4, -y+1/4' '-z-1/4, y+1/2, -x+1/4' '-x+1/2, -y, -z+1/2' 'x+1/4, y-1/4, -z+1/2' '-x+1/2, y-1/4, z+1/4' 'x+1/4, -y, z+1/4' '-z+1/2, -x, -y+1/2' '-y+1/2, -z, -x+1/2' 'z+1/4, x-1/4, -y+1/2' 'y+1/4, -z, x+1/4' '-z+1/2, x-1/4, y+1/4' 'y+1/4, z-1/4, -x+1/2' 'z+1/4, -x, y+1/4' '-y+1/2, z-1/4, x+1/4' 'y+1/2, x, z+1/2' '-y+1/4, -x-1/4, z+1/2' '-y+1/4, x, -z+1/4' 'y+1/2, -x-1/4, -z+1/4' 'x+1/2, z, y+1/2' 'z+1/2, y, x+1/2' '-x+1/4, -z-1/4, y+1/2' 'z+1/2, -y-1/4, -x+1/4' '-x+1/4, z, -y+1/4' '-z+1/4, -y-1/4, x+1/2' 'x+1/2, -z-1/4, -y+1/4' '-z+1/4, y, -x+1/4' '-x+1/2, -y+1/2, -z' 'x+1/4, y+1/4, -z' '-x+1/2, y+1/4, z-1/4' 'x+1/4, -y+1/2, z-1/4' '-z+1/2, -x+1/2, -y' '-y+1/2, -z+1/2, -x' 'z+1/4, x+1/4, -y' 'y+1/4, -z+1/2, x-1/4' '-z+1/2, x+1/4, y-1/4' 'y+1/4, z+1/4, -x' 'z+1/4, -x+1/2, y-1/4' '-y+1/2, z+1/4, x-1/4' 'y+1/2, x+1/2, z' '-y+1/4, -x+1/4, z' '-y+1/4, x+1/2, -z-1/4' 'y+1/2, -x+1/4, -z-1/4' 'x+1/2, z+1/2, y' 'z+1/2, y+1/2, x' '-x+1/4, -z+1/4, y' 'z+1/2, -y+1/4, -x-1/4' '-x+1/4, z+1/2, -y-1/4' '-z+1/4, -y+1/4, x' 'x+1/2, -z+1/4, -y-1/4' '-z+1/4, y+1/2, -x-1/4' 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 2 2 96205.46 84247.06 1361.17 o 2 2 2 1024113.56 1139609.50 21502.78 o 1 1 3 23915.50 19675.76 286.69 o 1 3 3 6988.38 6225.62 118.79 o 3 3 3 104565.04 104414.52 1721.19 o 0 0 4 3619.34 2776.44 184.15 o 2 2 4 60237.06 63555.23 1205.68 o 0 4 4 410396.22 448885.59 6012.06 o 2 4 4 9854.68 9126.28 187.90 o 4 4 4 1249876.00 1379948.38 20967.60 o 1 1 5 107.38 277.81 78.25 o 1 3 5 351.13 10.66 50.01 o 3 3 5 33916.03 37541.34 488.38 o 1 5 5 141.94 -94.60 94.60 o 3 5 5 201982.89 209576.59 2054.51 o 5 5 5 40422.46 44443.06 908.59 o 0 2 6 12969.47 14366.20 306.48 o 2 2 6 27807.24 30262.89 475.10 o 2 4 6 15091.86 15092.42 198.04 o 4 4 6 65491.29 65891.95 974.25 o 0 6 6 67378.92 65366.10 1971.46 o 2 6 6 40081.48 42745.63 538.15 o 4 6 6 54466.75 55237.55 1026.59 o 6 6 6 261582.98 298191.34 5873.56 o 1 1 7 172.98 357.92 122.16 o 1 3 7 9548.81 11363.05 236.94 o 3 3 7 2030.70 1539.32 153.64 o 1 5 7 29509.22 27694.48 355.53 o 3 5 7 35634.17 36670.84 389.86 o 5 5 7 20878.20 24419.56 409.77 o 1 7 7 65844.23 60686.30 851.69 o 3 7 7 40574.79 39055.87 616.97 o 5 7 7 42392.13 48180.32 684.12 o 7 7 7 16831.54 16317.99 721.92 o 0 0 8 215288.64 223555.00 4476.47 o 2 2 8 1553.11 2042.04 202.97 o 0 4 8 310849.75 321332.75 4455.89 o 2 4 8 1394.42 1439.71 127.20 o 4 4 8 40165.95 35505.88 653.01 o 2 6 8 104444.84 102364.38 879.23 o 4 6 8 5744.02 6807.33 202.81 o 6 6 8 87.74 26.44 153.25 o 0 8 8 697261.50 690446.88 13136.58 o 2 8 8 69.19 50.52 175.98 o 4 8 8 201900.78 210703.66 2467.26 o 6 8 8 11.91 13.63 166.86 o 8 8 8 1163.87 696.33 417.36 o 1 1 9 2193.02 2248.76 195.99 o 1 3 9 25.88 -120.53 120.53 o 3 3 9 15586.57 13042.83 426.27 o 1 5 9 13605.02 12653.72 338.09 o 3 5 9 1967.81 2523.86 178.61 o 5 5 9 29816.33 27718.69 578.49 o 1 7 9 29235.99 26601.82 401.46 o 3 7 9 1900.42 1487.82 139.21 o 5 7 9 5550.02 6380.58 198.95 o 7 7 9 6738.92 6774.04 299.66 o 1 9 9 56540.57 54725.02 1051.37 o 3 9 9 5018.96 4918.88 333.86 o 5 9 9 2933.09 3225.14 205.74 o 7 9 9 4720.59 4464.58 393.07 o 9 9 9 4427.32 5184.54 511.45 o 0 2 10 1855.46 1876.12 196.05 o 2 2 10 4572.74 5204.10 316.68 o 2 4 10 39307.61 41480.04 522.22 o 4 4 10 28258.18 26608.15 599.24 o 0 6 10 71540.00 69509.20 1251.33 o 2 6 10 17520.93 17399.86 368.34 o 4 6 10 21396.06 20326.74 402.21 o 6 6 10 35864.82 36921.57 656.94 o 2 8 10 47227.84 44983.53 606.51 o 4 8 10 4.79 -11.83 116.63 o 6 8 10 3184.37 3737.67 177.71 o 8 8 10 808.85 1047.93 238.45 o 0 10 10 62386.64 58972.26 1282.23 o 2 10 10 188033.11 189027.55 2530.05 o 4 10 10 10034.20 10191.01 477.49 o 6 10 10 3232.37 3727.29 233.53 o 8 10 10 7163.93 7178.32 328.02 o 10 10 10 798.60 714.76 396.03 o 1 1 11 227.14 162.17 162.47 o 1 3 11 5114.53 4266.53 194.04 o 3 3 11 1775.37 2400.15 245.99 o 1 5 11 145.20 179.32 155.88 o 3 5 11 44297.83 41707.23 607.88 o 5 5 11 413.13 462.85 207.38 o 1 7 11 27330.00 26681.36 506.44 o 3 7 11 821.70 1179.77 160.61 o 5 7 11 2172.39 2111.12 164.30 o 7 7 11 795.10 634.69 188.59 o 1 9 11 10326.05 9693.36 290.78 o 3 9 11 843.09 727.51 157.66 o 5 9 11 2583.39 2076.31 170.86 o 7 9 11 777.98 709.44 141.35 o 9 9 11 976.60 409.94 215.47 o 1 11 11 23974.67 24781.49 958.62 o 3 11 11 59559.16 58299.86 1159.26 o 5 11 11 367.53 278.56 247.78 o 7 11 11 4625.71 4930.23 465.57 o 9 11 11 4267.02 3448.43 286.39 o 11 11 11 5989.52 7242.77 906.48 o 0 0 12 156413.75 160995.50 3500.10 o 2 2 12 25998.12 25527.68 617.16 o 0 4 12 135079.25 138249.63 2200.43 o 2 4 12 25526.77 24841.52 531.99 o 4 4 12 192732.03 196836.42 2659.81 o 2 6 12 25111.07 25489.99 426.24 o 4 6 12 12865.59 12021.32 332.66 o 6 6 12 10147.62 10519.41 458.86 o 0 8 12 106.36 60.54 242.52 o 2 8 12 299.35 55.39 156.85 o 4 8 12 110392.87 112874.39 1192.87 o 6 8 12 987.84 676.30 178.38 o 8 8 12 101926.71 102125.04 1555.89 o 2 10 12 13255.03 13864.46 359.76 o 4 10 12 16691.04 16717.54 395.70 o 6 10 12 28828.97 30394.81 470.04 o 8 10 12 754.53 959.89 171.55 o 10 10 12 12434.09 10440.15 415.88 o 0 12 12 370708.63 368050.06 7410.52 o 2 12 12 16862.18 16089.64 1056.77 o 4 12 12 12807.28 12641.29 560.72 o 6 12 12 10674.24 10960.92 535.26 o 8 12 12 53459.59 52813.61 996.09 o 10 12 12 16873.15 15428.48 492.90 o 12 12 12 26864.09 26052.23 1229.08 o 1 1 13 18808.36 18865.15 469.97 o 1 3 13 1682.07 1900.26 163.95 o 3 3 13 47504.91 46230.47 908.63 o 1 5 13 5027.34 4639.59 301.82 o 3 5 13 10099.62 9948.17 319.55 o 5 5 13 40206.98 37979.23 831.66 o 1 7 13 3995.89 4106.65 266.10 o 3 7 13 670.29 787.57 196.46 o 5 7 13 6063.06 5295.70 276.91 o 7 7 13 7931.51 7796.69 421.20 o 1 9 13 10377.70 10663.01 385.17 o 3 9 13 25648.77 26386.34 536.29 o 5 9 13 51.27 32.69 183.40 o 7 9 13 6835.32 6816.91 325.09 o 9 9 13 22989.70 24931.15 658.46 o 1 11 13 3719.43 3936.06 245.98 o 3 11 13 1385.85 1177.27 232.16 o 5 11 13 22617.92 21382.03 512.37 o 7 11 13 1495.24 1371.55 205.89 o 9 11 13 73.68 -180.00 180.00 o 11 11 13 16781.28 18860.71 607.92 o 1 13 13 18032.37 18706.47 823.66 o 3 13 13 3416.69 3631.39 522.15 o 5 13 13 7114.89 6883.17 413.72 o 7 13 13 2178.10 2684.15 366.55 o 9 13 13 3349.01 2482.96 369.44 o 11 13 13 2527.88 2641.29 337.32 o 13 13 13 3171.06 3464.23 554.95 o 0 2 14 68627.84 71317.42 1116.91 o 2 2 14 122.71 -73.06 203.59 o 2 4 14 17514.98 17745.41 410.48 o 4 4 14 25426.54 25210.71 686.10 o 0 6 14 1183.79 543.76 487.15 o 2 6 14 6725.06 6962.61 288.01 o 4 6 14 14198.46 15526.84 404.87 o 6 6 14 16940.79 15508.28 670.28 o 2 8 14 1765.79 1777.20 210.99 o 4 8 14 3430.69 3452.27 254.46 o 6 8 14 54098.16 55943.03 1310.12 o 8 8 14 2716.78 2482.34 405.29 o 0 10 14 261.70 0.65 409.74 o 2 10 14 13051.42 13191.78 525.31 o 4 10 14 20201.87 20422.42 685.31 o 6 10 14 492.84 435.00 226.79 o 8 10 14 36912.64 36167.85 673.61 o 10 10 14 3946.26 4262.60 361.13 o 2 12 14 9985.46 10514.00 481.20 o 4 12 14 10739.81 9924.36 382.97 o 6 12 14 14714.61 14105.27 481.08 o 8 12 14 385.76 -127.89 237.09 o 10 12 14 5621.05 6089.25 306.35 o 12 12 14 3545.54 3546.26 367.11 o 0 14 14 30597.74 29968.46 1166.46 o 2 14 14 11504.23 11180.32 559.44 o 4 14 14 18939.27 18063.86 656.10 o 6 14 14 7924.59 7980.91 545.12 o 8 14 14 1204.80 888.40 421.04 o 10 14 14 1780.63 1564.74 479.59 o 12 14 14 11284.01 10981.47 508.85 o 14 14 14 2225.85 235.50 763.65 o 1 1 15 33555.92 32924.85 720.73 o 1 3 15 8342.38 8509.52 275.40 o 3 3 15 8193.09 7621.74 445.99 o 1 5 15 3787.03 3689.23 225.96 o 3 5 15 26.27 -111.07 177.24 o 5 5 15 14672.21 14152.50 586.52 o 1 7 15 4819.99 4533.28 290.84 o 3 7 15 8373.58 7349.22 360.75 o 5 7 15 11961.16 11816.68 447.98 o 7 7 15 63479.11 63171.76 1595.75 o 1 9 15 96.00 35.40 253.68 o 3 9 15 60.14 -191.92 213.36 o 5 9 15 2727.54 2774.61 306.26 o 7 9 15 18846.36 19485.81 596.62 o 9 9 15 15022.54 15611.53 689.67 o 1 11 15 1310.82 1115.67 300.14 o 3 11 15 198.43 259.05 260.71 o 5 11 15 34.68 -251.77 251.77 o 7 11 15 431.88 17.88 233.26 o 9 11 15 3136.03 3370.95 299.85 o 11 11 15 339.37 -127.78 373.71 o 1 13 15 3778.80 2853.36 356.80 o 3 13 15 4749.51 5309.15 401.16 o 5 13 15 235.91 71.95 253.66 o 7 13 15 5024.50 4646.36 384.71 o 9 13 15 949.53 984.45 313.89 o 11 13 15 234.64 146.82 244.32 o 13 13 15 6419.51 7251.12 448.12 o 1 15 15 15760.11 15357.66 1182.92 o 3 15 15 4019.21 3620.13 515.11 o 5 15 15 4524.38 5106.09 496.98 o 7 15 15 5935.17 5972.60 706.17 o 9 15 15 247.06 -379.60 379.60 o 11 15 15 22.61 608.25 434.75 o 13 15 15 3134.28 4082.30 554.26 o 0 0 16 239552.70 230061.30 4981.64 o 2 2 16 55211.27 54627.86 1228.33 o 0 4 16 77709.80 81888.55 1297.21 o 2 4 16 465.94 47.18 179.16 o 4 4 16 11121.39 11596.08 549.93 o 2 6 16 65.85 -105.84 232.64 o 4 6 16 929.97 756.74 241.21 o 6 6 16 81301.51 79157.84 1615.10 o 0 8 16 11395.16 10251.72 590.67 o 2 8 16 1090.73 771.94 264.32 o 4 8 16 106540.55 110189.81 1412.85 o 6 8 16 687.91 708.93 279.61 o 8 8 16 73177.85 73423.17 1517.47 o 2 10 16 3183.61 2887.52 337.50 o 4 10 16 0.50 -222.72 222.72 o 6 10 16 22456.29 23045.88 618.53 o 8 10 16 12.57 -237.33 237.33 o 10 10 16 23050.70 22628.06 807.75 o 0 12 16 14092.94 14065.82 815.75 o 2 12 16 169.05 126.99 296.40 o 4 12 16 28302.65 29430.98 721.71 o 6 12 16 2109.73 2240.91 309.63 o 8 12 16 26734.22 26862.08 731.89 o 10 12 16 1164.99 1231.70 266.68 o 12 12 16 25178.75 25219.18 842.07 o 2 14 16 45450.89 43574.33 935.75 o 4 14 16 7189.60 6928.44 479.33 o 6 14 16 1278.02 904.47 286.79 o 8 14 16 689.80 486.70 309.04 o 10 14 16 1521.64 1423.37 337.01 o 12 14 16 535.65 280.21 307.93 o 0 16 16 72935.71 73717.16 3486.59 o 2 16 16 1917.89 1005.28 703.96 o 4 16 16 57527.61 57892.67 1726.96 o 6 16 16 1548.49 1154.70 455.37 o 8 16 16 664.97 1276.74 488.48 o 10 16 16 91.87 -61.37 439.43 o 1 1 17 11666.85 12136.34 518.03 o 1 3 17 8493.36 8849.65 378.47 o 3 3 17 6551.57 6597.74 412.02 o 1 5 17 1059.89 919.46 235.49 o 3 5 17 8605.67 8652.59 362.72 o 5 5 17 19087.09 18525.54 968.48 o 1 7 17 1088.97 893.94 243.61 o 3 7 17 2762.51 2649.96 311.50 o 5 7 17 5784.01 6505.08 385.38 o 7 7 17 3288.47 3912.27 498.91 o 1 9 17 4243.34 4034.07 277.25 o 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