#------------------------------------------------------------------------------ #$Date: 2022-07-29 05:03:48 +0300 (Fri, 29 Jul 2022) $ #$Revision: 276994 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/06/2300692.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_2300692 _cell_angle_alpha 90.000 _cell_angle_beta 98.479 _cell_angle_gamma 90.000 _cell_length_a 27.6254 _cell_length_b 12.7853 _cell_length_c 23.5496 _exptl_crystal_F_000 4608.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file xx5001Isup2.hkl _cod_data_source_block I _shelx_title ' sad.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 907.43 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 4 0 0 21954.55 18620.00 952.33 o 6 0 0 9321.11 14077.77 708.34 o 8 0 0 111364.62 98511.19 2145.47 o 10 0 0 117973.91 120120.56 2621.97 o 12 0 0 14401.37 14186.93 603.97 o 14 0 0 2741.25 1490.85 181.91 o 18 0 0 51143.38 45856.49 1212.13 o 20 0 0 92047.60 83406.42 2030.65 o 22 0 0 152293.30 151418.16 3480.63 o 24 0 0 66203.58 64307.68 1704.84 o 26 0 0 1030.09 1356.11 300.81 o 28 0 0 7360.15 6322.89 665.33 o 30 0 0 6454.96 5804.13 794.92 o 32 0 0 24.24 -38.39 276.92 o 34 0 0 4.10 653.68 365.21 o 3 1 0 49101.17 70339.05 913.74 o 5 1 0 1820.64 891.22 45.82 o 7 1 0 73225.49 96046.18 1475.91 o 9 1 0 18921.47 13007.63 282.55 o 11 1 0 12349.12 17662.29 445.43 o 13 1 0 2898.03 2881.10 161.35 o 15 1 0 486.25 946.98 107.33 o 17 1 0 278.13 637.47 121.82 o 19 1 0 49408.10 47469.65 889.69 o 21 1 0 69649.45 70692.88 1386.36 o 23 1 0 67082.82 68880.23 1276.60 o 25 1 0 4932.56 4245.15 272.86 o 27 1 0 1139.52 693.58 209.01 o 29 1 0 5028.51 6688.40 453.57 o 31 1 0 303.45 121.78 173.41 o 33 1 0 26.39 -124.89 199.07 o 0 2 0 1378.00 3161.36 121.42 o 2 2 0 25162.14 21111.43 418.59 o 4 2 0 58534.81 53124.82 827.79 o 6 2 0 8.94 404.22 85.76 o 8 2 0 12511.92 16436.71 352.59 o 10 2 0 97.26 108.39 45.87 o 12 2 0 1148.57 1130.81 99.05 o 14 2 0 1071.90 1173.00 169.61 o 16 2 0 584.46 1701.42 221.41 o 18 2 0 10169.93 10843.88 320.39 o 20 2 0 6018.39 5439.40 262.92 o 22 2 0 2216.48 1805.35 177.25 o 24 2 0 1713.13 1641.61 181.89 o 26 2 0 32.76 -60.30 111.45 o 28 2 0 269.23 704.57 305.58 o 30 2 0 2.75 -204.69 190.70 o 32 2 0 267.02 22.53 178.29 o 34 2 0 95.69 159.25 274.54 o 1 3 0 9505.60 10412.10 217.84 o 3 3 0 95578.64 98047.80 1641.43 o 5 3 0 2674.88 1878.65 100.43 o 7 3 0 71062.77 80011.95 1261.92 o 9 3 0 2476.65 2229.68 109.20 o 11 3 0 44.82 140.16 58.25 o 13 3 0 6068.05 6660.16 346.29 o 15 3 0 15147.83 14422.95 371.93 o 17 3 0 6431.78 8258.31 691.17 o 19 3 0 13764.30 13406.28 371.04 o 21 3 0 38468.99 37431.93 770.40 o 23 3 0 10610.41 8951.61 337.41 o 25 3 0 2451.73 2276.94 216.07 o 27 3 0 99.21 592.87 178.13 o 29 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0 130259.15 124290.75 3418.54 o 23 5 0 67648.58 71012.99 1310.06 o 25 5 0 5517.98 3879.87 258.10 o 27 5 0 440.37 341.12 161.33 o 29 5 0 8529.52 9271.88 610.90 o 31 5 0 5603.76 5313.45 496.49 o 33 5 0 2.02 -191.64 210.17 o 0 6 0 488422.81 562477.56 20400.95 o 2 6 0 180643.06 198622.17 2815.86 o 4 6 0 10557.07 11010.33 282.33 o 6 6 0 8307.82 7553.05 242.79 o 8 6 0 7090.34 7209.92 233.70 o 10 6 0 757.18 2674.62 158.81 o 12 6 0 141.64 186.76 73.52 o 14 6 0 129.82 315.22 92.67 o 16 6 0 3614.69 4522.65 315.72 o 18 6 0 28397.30 24768.82 559.13 o 20 6 0 59214.67 59251.15 1193.36 o 22 6 0 38117.43 40063.01 827.78 o 24 6 0 11075.28 9152.91 393.20 o 26 6 0 784.22 980.69 212.60 o 28 6 0 590.66 202.42 279.10 o 30 6 0 1040.64 877.73 490.08 o 32 6 0 42.48 -67.46 250.14 o 1 7 0 11339.92 16295.70 384.22 o 3 7 0 10692.21 11726.18 421.05 o 5 7 0 32437.94 27877.14 613.54 o 7 7 0 4038.58 4710.37 295.16 o 9 7 0 101.37 -38.05 67.35 o 11 7 0 2609.12 2256.18 156.55 o 13 7 0 22724.98 20092.98 469.63 o 15 7 0 11717.02 10478.19 325.28 o 17 7 0 5900.69 6526.85 286.54 o 19 7 0 2352.99 2296.49 172.36 o 21 7 0 371.96 326.29 109.34 o 23 7 0 134.00 47.90 109.62 o 25 7 0 4.18 -171.94 228.95 o 27 7 0 366.03 79.00 250.19 o 29 7 0 2059.19 1950.65 344.26 o 31 7 0 455.18 464.99 263.44 o 0 8 0 47245.68 51116.43 1323.14 o 2 8 0 24349.00 29567.56 672.26 o 4 8 0 3.94 60.00 77.15 o 6 8 0 14227.82 11261.33 358.42 o 8 8 0 14181.90 11830.43 338.27 o 10 8 0 4377.12 4886.67 224.80 o 12 8 0 4285.21 4752.08 236.83 o 14 8 0 19785.33 17131.72 647.74 o 16 8 0 13267.54 12882.41 385.17 o 18 8 0 267.13 126.63 102.76 o 20 8 0 22850.63 20253.66 514.92 o 22 8 0 28126.07 26592.70 774.78 o 24 8 0 11381.28 10261.03 601.90 o 26 8 0 73.87 -29.02 311.14 o 28 8 0 5651.38 6006.30 550.76 o 30 8 0 3242.10 2465.75 503.86 o 1 9 0 192666.86 201813.81 3889.05 o 3 9 0 30584.62 31377.28 733.26 o 5 9 0 26.09 112.83 83.26 o 7 9 0 7707.63 8560.64 313.78 o 9 9 0 8489.58 7567.28 463.01 o 11 9 0 32.74 121.59 113.94 o 13 9 0 9163.44 9149.11 322.92 o 15 9 0 8905.45 8887.36 323.54 o 17 9 0 916.40 1166.48 174.02 o 19 9 0 30682.24 29246.69 870.31 o 21 9 0 57479.01 53814.39 1213.46 o 23 9 0 38523.38 38100.46 1151.16 o 25 9 0 5547.34 6434.87 754.62 o 27 9 0 683.43 813.28 367.57 o 29 9 0 3337.94 4023.30 457.68 o 0 10 0 145358.62 159543.67 3172.62 o 2 10 0 116951.55 131382.41 2176.92 o 4 10 0 48536.09 56097.91 1065.48 o 6 10 0 1717.17 1616.67 209.76 o 8 10 0 2973.24 3070.75 234.77 o 10 10 0 3288.15 5766.04 497.24 o 12 10 0 115.92 486.90 131.61 o 14 10 0 520.60 414.57 122.78 o 16 10 0 3967.87 3926.35 279.44 o 18 10 0 22805.21 19894.86 535.88 o 20 10 0 54464.38 52485.90 1465.67 o 22 10 0 43871.30 42762.11 1351.14 o 24 10 0 13090.16 13655.10 1387.94 o 26 10 0 1021.99 1416.58 314.84 o 1 11 0 30161.17 28930.99 591.74 o 3 11 0 24624.23 24900.12 620.09 o 5 11 0 12888.05 10646.17 380.00 o 7 11 0 3703.60 4990.85 325.55 o 9 11 0 302.75 343.95 191.60 o 11 11 0 5.72 5.88 106.29 o 13 11 0 2315.49 1658.64 195.09 o 15 11 0 5699.87 6607.56 335.32 o 17 11 0 15650.04 16437.20 568.79 o 19 11 0 25627.26 23580.80 1477.70 o 21 11 0 17115.22 18343.81 759.67 o 23 11 0 6283.20 6223.66 539.09 o 25 11 0 1536.67 822.57 291.55 o 0 12 0 543.49 310.62 165.73 o 2 12 0 2801.08 3118.86 258.65 o 4 12 0 13393.37 13029.84 452.35 o 6 12 0 22489.84 22502.84 606.92 o 8 12 0 8289.30 8230.08 443.80 o 10 12 0 1020.04 2062.29 276.03 o 12 12 0 3412.69 4114.57 284.86 o 14 12 0 17352.02 16957.59 514.68 o 16 12 0 17911.60 17468.54 663.27 o 18 12 0 6884.35 7573.80 554.17 o 20 12 0 79.51 24.24 183.19 o 22 12 0 630.18 646.28 299.18 o 1 13 0 25027.22 25945.25 637.06 o 3 13 0 2588.15 3026.88 303.78 o 5 13 0 2532.06 2860.04 268.56 o 7 13 0 6877.36 7225.58 399.12 o 9 13 0 3844.72 4032.55 326.68 o 11 13 0 1462.15 1098.13 184.50 o 13 13 0 15568.01 15378.51 577.50 o 15 13 0 11367.27 10853.90 506.93 o 17 13 0 347.33 549.08 228.10 o 19 13 0 5802.44 5375.61 565.83 o 21 13 0 17007.47 16416.28 795.87 o 0 14 0 32120.46 34894.55 1219.41 o 2 14 0 22591.56 22935.19 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