#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/81/2018164.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_2018164_Fobs loop_ _publ_author_name 'Balloch, Liam' 'Kennedy, Alan R.' 'Mulvey, Robert E.' 'Robertson, Stuart D.' _publ_section_title ; A \m~4~-oxide-containing a dimeric variant of a sodium dialkyl(amido)zincate reagent ; _journal_coeditor_code WQ3004 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m252 _journal_page_last m254 _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 97.565 _cell_angle_gamma 90.000 _cell_length_a 27.3191 _cell_length_b 18.7841 _cell_length_c 12.7375 _exptl_crystal_F_000 2438.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file wq3004IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' srlb1004 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 566.66 _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 6 0 0 62120.98 65759.96 580.96 o 8 0 0 983.87 742.53 165.81 o 10 0 0 57510.44 60231.93 724.42 o 12 0 0 14796.75 14896.63 229.58 o 14 0 0 26209.81 29527.37 318.12 o 16 0 0 32168.26 30896.59 416.68 o 18 0 0 1685.96 1478.64 202.61 o 20 0 0 5598.02 5665.54 264.27 o 22 0 0 7436.96 8199.19 304.92 o 24 0 0 38584.96 41143.32 495.63 o 26 0 0 21263.67 22057.86 714.03 o 28 0 0 1633.31 1814.28 374.27 o 30 0 0 572.12 459.93 374.61 o 32 0 0 2908.58 2548.52 376.12 o 34 0 0 9313.72 9825.57 616.02 o 5 1 0 9179.79 12396.05 279.11 o 7 1 0 24450.41 24802.08 311.20 o 9 1 0 3395.60 3033.23 83.89 o 11 1 0 3633.11 3564.25 87.49 o 13 1 0 73.95 169.98 49.94 o 15 1 0 8739.03 7464.53 141.59 o 17 1 0 7081.51 7467.47 181.17 o 19 1 0 5158.77 4920.93 174.01 o 21 1 0 1681.92 1369.62 149.96 o 23 1 0 915.03 1043.40 137.21 o 25 1 0 4.88 166.07 141.95 o 27 1 0 2343.02 2347.86 206.28 o 29 1 0 638.13 711.34 236.96 o 31 1 0 686.77 634.29 290.62 o 33 1 0 1454.24 1260.91 316.99 o 35 1 0 126.17 75.46 616.57 o 4 2 0 12285.21 19215.59 165.53 o 6 2 0 21616.28 20388.52 150.08 o 8 2 0 6754.98 6958.92 52.13 o 10 2 0 6931.07 6291.37 83.75 o 12 2 0 2272.25 1980.18 62.87 o 14 2 0 35567.61 34731.64 382.23 o 16 2 0 30615.83 31743.70 259.20 o 18 2 0 649.68 785.56 130.59 o 20 2 0 6054.21 5859.66 179.22 o 22 2 0 1587.81 1617.08 141.83 o 24 2 0 26234.12 27022.51 327.46 o 26 2 0 10391.36 11100.62 259.09 o 28 2 0 2306.56 2178.41 202.03 o 30 2 0 73.29 29.10 278.04 o 32 2 0 878.84 775.36 308.01 o 34 2 0 3707.27 3833.25 408.93 o 3 3 0 30713.48 23917.39 133.88 o 5 3 0 12611.13 16519.47 98.89 o 7 3 0 150111.17 156197.44 680.82 o 9 3 0 55569.68 54099.69 265.00 o 11 3 0 13266.07 13353.62 112.76 o 13 3 0 1915.84 1741.11 65.27 o 15 3 0 15327.32 14702.81 163.99 o 17 3 0 57046.80 52750.40 590.32 o 19 3 0 27166.81 26214.35 562.50 o 21 3 0 1014.61 1021.74 116.19 o 23 3 0 6021.89 5926.85 167.46 o 25 3 0 293.63 231.17 173.96 o 27 3 0 3882.69 3722.28 214.68 o 29 3 0 5.17 223.56 279.58 o 31 3 0 6155.83 6645.01 358.73 o 33 3 0 8642.49 8536.27 406.04 o 0 4 0 4530.42 3071.29 77.92 o 2 4 0 1368.11 2608.94 43.69 o 4 4 0 5135.93 7844.42 54.25 o 6 4 0 9781.46 11816.24 73.33 o 8 4 0 790.84 895.72 51.32 o 10 4 0 5100.29 5214.49 67.44 o 12 4 0 4500.18 5061.28 79.36 o 14 4 0 251.40 316.42 74.12 o 16 4 0 289.20 255.69 95.25 o 18 4 0 1118.59 991.95 137.10 o 20 4 0 1819.42 2191.82 177.41 o 22 4 0 6761.46 6250.85 220.27 o 24 4 0 11.94 135.42 170.34 o 26 4 0 1553.33 1494.28 188.54 o 28 4 0 828.96 864.23 219.93 o 30 4 0 342.14 508.93 292.77 o 32 4 0 33.79 170.10 312.19 o 34 4 0 12.56 -138.78 425.99 o 1 5 0 8215.97 7946.45 85.72 o 3 5 0 40543.64 49033.02 146.03 o 5 5 0 202.33 215.67 35.29 o 7 5 0 93160.83 91045.63 484.93 o 9 5 0 52674.33 51704.74 263.58 o 11 5 0 16948.95 16544.93 126.51 o 13 5 0 3205.01 3519.15 80.49 o 15 5 0 16551.36 14785.24 144.26 o 17 5 0 57951.97 58643.83 461.56 o 19 5 0 36977.67 35073.43 434.41 o 21 5 0 94.75 172.35 162.25 o 23 5 0 7021.33 6674.50 235.12 o 25 5 0 381.46 423.61 178.95 o 27 5 0 76.96 239.70 216.99 o 29 5 0 32.16 125.77 223.31 o 31 5 0 4571.92 4508.25 349.46 o 33 5 0 7084.20 7934.46 401.25 o 0 6 0 12095.82 13773.77 178.89 o 2 6 0 22472.55 22220.09 156.70 o 4 6 0 3310.46 3388.74 71.46 o 6 6 0 11389.37 11252.90 68.35 o 8 6 0 56192.86 57411.96 286.16 o 10 6 0 6143.27 6109.64 69.50 o 12 6 0 17247.78 17777.83 147.90 o 14 6 0 3666.91 3579.31 87.26 o 16 6 0 10481.84 9150.19 138.38 o 18 6 0 942.61 1012.03 84.90 o 20 6 0 70.68 98.06 125.62 o 22 6 0 13089.32 12442.76 265.03 o 24 6 0 18933.87 17470.44 447.33 o 26 6 0 8357.00 8061.73 285.38 o 28 6 0 62.74 132.93 234.11 o 30 6 0 29.43 126.83 235.29 o 32 6 0 94.23 107.51 317.80 o 34 6 0 2963.45 2758.11 482.92 o 1 7 0 17895.51 20190.52 154.46 o 3 7 0 5207.59 5181.61 63.44 o 5 7 0 217.86 338.08 56.65 o 7 7 0 1451.18 1164.78 43.64 o 9 7 0 9872.96 10564.96 87.65 o 11 7 0 3330.06 3432.50 67.40 o 13 7 0 62.39 63.04 64.04 o 15 7 0 1135.49 934.78 87.99 o 17 7 0 11268.18 10785.37 138.50 o 19 7 0 3032.16 3088.76 110.58 o 21 7 0 434.63 680.08 208.34 o 23 7 0 4409.17 4371.97 239.68 o 25 7 0 21.21 14.89 213.57 o 27 7 0 121.59 191.03 229.94 o 29 7 0 2078.45 1888.96 258.16 o 31 7 0 645.58 696.54 255.39 o 33 7 0 370.57 532.12 438.24 o 0 8 0 179676.13 181926.30 1053.41 o 2 8 0 50083.32 50651.86 304.99 o 4 8 0 12717.68 13226.62 99.77 o 6 8 0 59.55 29.39 72.50 o 8 8 0 29412.71 29356.34 269.18 o 10 8 0 46814.52 44516.75 304.91 o 12 8 0 2406.34 2369.91 79.62 o 14 8 0 19018.17 18653.33 335.81 o 16 8 0 20477.09 21285.44 196.47 o 18 8 0 163.22 163.96 100.12 o 20 8 0 987.97 724.89 167.07 o 22 8 0 8191.59 7822.30 228.72 o 24 8 0 18424.75 18653.36 416.03 o 26 8 0 9328.55 9688.30 308.16 o 28 8 0 696.69 784.53 239.57 o 30 8 0 20.56 79.26 256.56 o 32 8 0 2050.79 2237.41 464.90 o 1 9 0 1543.39 1269.92 42.39 o 3 9 0 474.57 263.01 53.15 o 5 9 0 46805.65 48770.43 336.65 o 7 9 0 41637.44 42295.69 202.55 o 9 9 0 4818.04 4856.04 80.23 o 11 9 0 2112.31 1916.97 80.74 o 13 9 0 122.22 146.12 65.69 o 15 9 0 8637.17 7915.50 153.96 o 17 9 0 2962.41 2855.39 118.05 o 19 9 0 4692.80 4872.11 196.28 o 21 9 0 1.29 49.63 158.40 o 23 9 0 300.71 448.02 172.54 o 25 9 0 314.89 418.89 222.29 o 27 9 0 612.94 652.48 237.39 o 29 9 0 389.29 409.57 294.58 o 31 9 0 1066.62 1399.90 331.62 o 0 10 0 44282.91 48783.13 477.03 o 2 10 0 15949.22 14573.86 134.14 o 4 10 0 4355.01 4231.08 76.18 o 6 10 0 9.76 46.20 65.82 o 8 10 0 3543.09 3419.83 84.82 o 10 10 0 24152.19 24259.83 227.77 o 12 10 0 404.98 362.21 40.79 o 14 10 0 28623.68 27644.04 409.68 o 16 10 0 15895.57 14611.51 344.51 o 18 10 0 2223.67 1927.71 159.58 o 20 10 0 1266.65 1421.47 157.33 o 22 10 0 760.15 846.63 204.38 o 24 10 0 7527.31 7288.16 284.37 o 26 10 0 8419.41 8596.21 370.10 o 28 10 0 27.03 172.92 300.96 o 30 10 0 22.23 -88.11 324.74 o 32 10 0 2862.60 2328.35 614.57 o 1 11 0 747.49 732.38 55.96 o 3 11 0 2880.27 2989.56 68.26 o 5 11 0 29626.16 29439.82 155.36 o 7 11 0 60654.42 59419.95 314.25 o 9 11 0 37401.31 36092.52 290.79 o 11 11 0 3231.45 3182.20 90.18 o 13 11 0 146.45 96.99 56.57 o 15 11 0 7148.45 7346.70 171.10 o 17 11 0 31820.74 31464.98 398.70 o 19 11 0 5494.15 5628.98 182.75 o 21 11 0 2450.96 1976.30 212.60 o 23 11 0 40.63 74.01 267.75 o 25 11 0 1621.54 1840.86 298.97 o 27 11 0 7152.97 7399.51 378.62 o 29 11 0 266.58 282.69 326.33 o 31 11 0 6051.01 5482.68 714.15 o 0 12 0 1833.59 1920.44 68.62 o 2 12 0 195.86 168.65 53.88 o 4 12 0 514.29 426.49 65.57 o 6 12 0 1926.08 1924.23 80.26 o 8 12 0 20.37 43.35 81.28 o 10 12 0 681.95 534.74 92.52 o 12 12 0 91.40 129.44 42.07 o 14 12 0 145.41 179.90 54.70 o 16 12 0 954.18 861.52 121.79 o 18 12 0 1879.83 2154.25 258.52 o 20 12 0 19.78 -1.58 260.42 o 22 12 0 1478.04 1589.91 280.83 o 24 12 0 203.92 330.12 278.52 o 26 12 0 179.67 291.33 307.60 o 28 12 0 545.41 547.87 309.87 o 30 12 0 356.21 421.43 607.88 o 1 13 0 17.55 28.66 50.78 o 3 13 0 7816.51 6926.64 90.87 o 5 13 0 6946.95 6273.62 108.10 o 7 13 0 29476.72 28490.05 227.19 o 9 13 0 13777.28 14172.03 205.11 o 11 13 0 189.16 223.93 90.13 o 13 13 0 523.88 376.14 89.36 o 15 13 0 4781.33 4495.92 280.57 o 17 13 0 19324.02 19230.75 401.76 o 19 13 0 4889.93 4790.11 302.30 o 21 13 0 688.15 718.19 275.55 o 23 13 0 546.07 803.67 302.82 o 25 13 0 722.53 734.93 320.42 o 27 13 0 2507.29 2473.69 343.50 o 29 13 0 530.66 489.33 440.65 o 0 14 0 29203.28 27852.08 449.45 o 2 14 0 13765.22 13865.03 111.04 o 4 14 0 1667.61 1458.15 81.12 o 6 14 0 11265.42 11473.81 204.89 o 8 14 0 16115.43 16020.59 178.65 o 10 14 0 12771.54 12673.84 182.23 o 12 14 0 786.31 691.11 117.66 o 14 14 0 5269.45 5024.35 257.79 o 16 14 0 6832.19 6718.29 309.34 o 18 14 0 406.52 177.96 254.77 o 20 14 0 144.10 263.27 271.82 o 22 14 0 5854.79 5571.08 351.14 o 24 14 0 12896.22 13314.82 434.68 o 26 14 0 7133.91 7696.53 405.15 o 28 14 0 87.66 141.78 444.24 o 1 15 0 1050.43 1024.03 58.52 o 3 15 0 94.09 161.38 83.38 o 5 15 0 547.22 547.11 101.04 o 7 15 0 3618.87 3665.29 128.59 o 9 15 0 39.16 116.76 112.87 o 11 15 0 1221.87 1099.37 138.59 o 13 15 0 822.72 1051.79 208.98 o 15 15 0 61.86 101.94 219.54 o 17 15 0 8.03 46.80 220.50 o 19 15 0 255.44 503.64 279.80 o 21 15 0 412.03 447.45 281.47 o 23 15 0 279.52 265.09 314.44 o 25 15 0 136.33 149.24 326.83 o 27 15 0 252.99 176.64 421.06 o 0 16 0 14018.06 14402.42 215.45 o 2 16 0 7529.13 7059.15 102.72 o 4 16 0 336.64 234.33 100.00 o 6 16 0 1526.29 1425.76 118.56 o 8 16 0 13286.36 13313.57 221.42 o 10 16 0 14804.35 14172.89 225.08 o 12 16 0 3.11 72.27 200.84 o 14 16 0 8184.48 7896.69 286.56 o 16 16 0 4278.28 4352.29 278.45 o 18 16 0 183.85 510.70 251.00 o 20 16 0 209.16 559.96 294.59 o 22 16 0 7041.61 7158.88 375.71 o 24 16 0 12331.15 13370.13 448.72 o 26 16 0 4216.58 4020.32 719.78 o 1 17 0 1992.08 1656.86 167.10 o 3 17 0 97.88 137.92 155.27 o 5 17 0 3195.13 3127.67 171.27 o 7 17 0 2948.21 3081.18 173.66 o 9 17 0 2345.80 2386.21 192.06 o 11 17 0 859.33 966.08 276.33 o 13 17 0 2473.63 2626.52 315.97 o 15 17 0 5212.97 4760.55 351.33 o 17 17 0 6534.34 5685.98 437.89 o 19 17 0 2347.39 2691.50 361.14 o 21 17 0 247.51 393.98 366.82 o 23 17 0 240.07 329.36 314.32 o 25 17 0 166.27 316.48 605.48 o 0 18 0 1431.14 1579.69 252.87 o 2 18 0 2042.29 2013.22 182.68 o 4 18 0 157.20 262.12 163.60 o 6 18 0 287.18 235.67 177.74 o 8 18 0 2292.86 1918.83 263.70 o 10 18 0 4245.06 3981.67 485.39 o 12 18 0 249.51 198.27 277.71 o 14 18 0 2287.07 2262.91 332.85 o 16 18 0 536.74 551.76 327.57 o 18 18 0 795.91 727.87 354.02 o 20 18 0 424.79 641.21 367.05 o 22 18 0 1123.62 1085.83 388.85 o 1 19 0 78.70 59.51 175.84 o 3 19 0 193.22 205.46 174.95 o 5 19 0 5265.04 4691.51 250.48 o 7 19 0 10396.11 10766.51 297.97 o 9 19 0 7708.56 7885.10 534.36 o 11 19 0 1507.80 1944.38 461.06 o 13 19 0 1825.05 2431.55 498.44 o 15 19 0 5982.94 5017.21 528.49 o 17 19 0 10970.83 11466.81 638.37 o 19 19 0 2536.71 3086.78 532.51 o 0 20 0 918.85 603.82 291.70 o 2 20 0 1574.35 1562.27 239.55 o 4 20 0 3318.08 3361.82 252.11 o 6 20 0 1377.17 1521.12 290.16 o 8 20 0 788.34 639.19 337.65 o 10 20 0 22.90 -14.85 434.08 o 12 20 0 14.89 71.48 445.66 o 14 20 0 28.48 101.35 474.88 o 16 20 0 1940.92 2063.23 540.89 o 18 20 0 1287.07 1330.22 827.43 o 1 21 0 381.58 492.05 238.14 o 3 21 0 57.50 7.38 234.83 o 5 21 0 885.01 785.03 286.49 o 7 21 0 4123.68 3993.16 382.68 o 9 21 0 1990.15 2040.99 361.50 o 11 21 0 3.37 -16.29 351.22 o 13 21 0 164.12 -107.97 497.54 o 15 21 0 3433.41 3630.84 556.04 o 17 21 0 4223.29 4128.39 887.26 o 0 22 0 11673.88 11264.51 690.39 o 2 22 0 5902.67 5863.90 328.40 o 4 22 0 1399.64 1433.44 304.58 o 6 22 0 321.22 186.73 296.75 o 8 22 0 1605.84 1225.28 363.25 o 10 22 0 1692.12 1663.77 380.17 o 12 22 0 4.98 -138.62 371.02 o 14 22 0 1479.99 919.80 782.67 o 1 23 0 2.79 90.73 277.48 o 3 23 0 119.78 69.60 341.18 o 5 23 0 558.17 690.08 343.90 o 7 23 0 211.59 90.30 358.21 o 9 23 0 113.67 -215.29 365.69 o 11 23 0 665.52 556.71 476.06 o 0 24 0 10691.78 11104.40 1229.55 o 2 24 0 1998.18 2165.02 371.44 o 4 24 0 85.23 219.66 356.25 o 6 24 0 22.59 190.54 447.29 o -35 1 1 6322.50 6641.03 747.21 o -33 1 1 7447.10 7467.61 383.47 o -31 1 1 37.00 162.24 247.51 o -29 1 1 911.79 823.45 257.43 o -27 1 1 10467.63 11270.30 310.21 o -25 1 1 15145.12 16035.66 249.59 o -23 1 1 3591.99 3706.44 158.67 o -21 1 1 225.20 283.07 122.01 o -19 1 1 1284.70 1589.44 144.38 o -17 1 1 12335.79 12273.21 302.50 o -15 1 1 53363.46 54589.63 848.31 o -13 1 1 6777.31 7375.93 236.62 o -11 1 1 31060.93 30075.74 279.89 o -9 1 1 36638.11 35480.48 415.51 o -7 1 1 1509.61 1696.46 75.90 o -5 1 1 25174.82 23259.50 166.31 o 5 1 1 26478.27 25273.08 181.92 o 7 1 1 368.29 416.66 49.48 o 9 1 1 31024.43 29453.95 245.21 o 11 1 1 7101.79 5400.90 162.02 o 13 1 1 3649.39 3812.08 101.67 o 15 1 1 39174.40 38829.97 254.85 o 17 1 1 5474.57 5213.12 151.22 o 19 1 1 1002.24 947.80 84.98 o 21 1 1 132.47 173.20 72.23 o 23 1 1 21698.12 22340.87 308.65 o 25 1 1 10732.90 11549.68 258.07 o 27 1 1 1796.47 1969.42 205.90 o 29 1 1 573.48 466.79 231.05 o 31 1 1 1354.18 1243.01 294.84 o 33 1 1 8252.95 8453.67 412.89 o -34 2 1 3299.26 3308.55 353.58 o -32 2 1 4884.07 5179.45 345.39 o -30 2 1 9.55 169.65 244.20 o -28 2 1 1158.35 1298.64 199.20 o -26 2 1 1507.94 1398.12 202.77 o -24 2 1 1672.93 1555.18 144.10 o -22 2 1 671.45 771.76 126.36 o -20 2 1 6760.15 6557.03 162.46 o -18 2 1 50806.61 52338.25 729.62 o -16 2 1 30436.97 29123.68 522.28 o -14 2 1 1849.46 1497.72 87.53 o -12 2 1 244.12 296.87 42.36 o -10 2 1 6090.36 6799.38 80.11 o -8 2 1 56410.50 60621.63 319.88 o -6 2 1 21297.02 17927.01 103.29 o -4 2 1 2600.25 3303.24 56.16 o 4 2 1 176114.66 203632.88 1175.14 o 6 2 1 46971.07 47428.73 433.40 o 8 2 1 71759.97 71452.64 405.52 o 10 2 1 15283.48 16264.14 101.23 o 12 2 1 122.23 110.48 39.61 o 14 2 1 5547.92 4789.09 197.47 o 16 2 1 39144.47 38858.34 697.53 o 18 2 1 18019.88 17522.26 229.22 o 20 2 1 566.65 436.18 79.79 o 22 2 1 1611.42 1262.20 137.42 o 24 2 1 1424.21 1373.40 159.09 o 26 2 1 596.37 683.22 213.84 o 28 2 1 1.12 112.36 253.98 o 30 2 1 3875.66 4145.09 314.03 o 32 2 1 4390.48 4546.21 445.40 o 34 2 1 748.35 666.43 611.54 o -35 3 1 1075.32 958.74 446.58 o -33 3 1 856.60 741.72 313.47 o -31 3 1 286.03 236.55 287.15 o -29 3 1 295.69 440.06 195.07 o -27 3 1 2940.98 3199.37 216.54 o -25 3 1 8174.18 8050.77 240.47 o -23 3 1 4553.31 4466.32 150.82 o -21 3 1 3782.42 3932.61 138.41 o -19 3 1 2274.33 2183.67 126.63 o -17 3 1 810.24 823.03 67.79 o -15 3 1 17289.21 15673.67 200.15 o -13 3 1 259.49 214.08 39.58 o -11 3 1 3172.30 3066.70 67.71 o -9 3 1 31246.57 31103.94 291.51 o -7 3 1 451.87 166.24 50.56 o -5 3 1 3990.35 4849.89 52.71 o -3 3 1 210.38 237.63 36.57 o -1 3 1 2078.28 1005.51 48.96 o 5 3 1 3665.47 5911.22 71.24 o 7 3 1 8.48 31.26 35.97 o 9 3 1 1666.85 1492.16 48.72 o 11 3 1 726.19 713.74 56.14 o 13 3 1 24.67 98.83 52.66 o 15 3 1 19108.84 18282.51 251.77 o 17 3 1 1856.44 1420.93 107.78 o 19 3 1 663.27 618.80 130.85 o 21 3 1 174.80 275.06 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