#------------------------------------------------------------------------------ #$Date: 2020-05-08 10:53:02 +0300 (Fri, 08 May 2020) $ #$Revision: 251903 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/01/3500102.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500102 _cell_angle_alpha 90.000 _cell_angle_beta 98.309 _cell_angle_gamma 90.000 _cell_length_a 30.3330 _cell_length_b 4.6431 _cell_length_c 14.0351 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7682 _cod_data_source_file 123me5br.fcf _cod_data_source_block 123me5br _shelx_title ' 123me5br_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 317.07 _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 2 0 0 10784.13 13846.50 684.89 o 4 0 0 210.09 242.13 12.28 o 6 0 0 10415.85 12626.79 442.63 o 8 0 0 61.28 64.88 23.36 o 10 0 0 18957.54 21297.87 664.98 o 12 0 0 11365.11 12151.81 395.15 o 14 0 0 6291.88 6142.00 154.67 o 16 0 0 8501.57 8377.49 230.29 o 18 0 0 40461.09 42539.36 1625.06 o 20 0 0 22731.56 21406.71 838.31 o 22 0 0 28891.70 31451.84 1095.76 o 24 0 0 3776.94 3795.52 112.46 o 26 0 0 980.14 883.52 42.82 o 28 0 0 9202.38 9329.22 377.81 o 30 0 0 627.51 634.81 48.37 o 32 0 0 1689.65 1715.89 77.67 o 34 0 0 1029.72 949.53 103.53 o 36 0 0 5499.07 5925.04 299.10 o 38 0 0 1616.23 1801.48 161.85 o 1 1 0 66790.30 74282.66 2592.41 o 3 1 0 13672.65 13482.54 590.15 o 5 1 0 36907.68 42280.68 1316.49 o 7 1 0 15309.40 15556.22 443.18 o 9 1 0 1439.34 1585.91 44.84 o 11 1 0 245.35 280.33 13.73 o 13 1 0 7383.96 7301.87 148.74 o 15 1 0 9225.51 9281.90 187.48 o 17 1 0 24498.77 26432.11 511.22 o 19 1 0 11306.59 11540.83 255.29 o 21 1 0 12914.35 13375.69 311.35 o 23 1 0 24055.48 25361.66 626.28 o 25 1 0 857.53 815.10 32.92 o 27 1 0 597.07 608.38 35.43 o 29 1 0 449.02 437.72 26.99 o 31 1 0 232.11 215.83 23.30 o 33 1 0 439.16 441.64 23.27 o 35 1 0 1606.22 1871.08 70.93 o 37 1 0 3132.58 3563.55 149.25 o 0 2 0 21927.37 22133.23 932.44 o 2 2 0 18890.57 18412.06 721.27 o 4 2 0 6980.39 6093.04 251.92 o 6 2 0 8722.77 7449.81 212.47 o 8 2 0 2330.45 2000.45 58.30 o 10 2 0 1038.85 1090.24 29.76 o 12 2 0 217.90 200.88 10.90 o 14 2 0 3799.24 3481.91 93.84 o 16 2 0 12785.99 13607.66 425.81 o 18 2 0 6520.02 6501.94 194.94 o 20 2 0 6401.59 6222.75 203.80 o 22 2 0 6238.81 6186.47 232.74 o 24 2 0 2686.69 2796.61 90.65 o 26 2 0 1408.46 1540.93 53.48 o 28 2 0 371.56 337.92 23.89 o 30 2 0 0.26 -5.35 12.06 o 32 2 0 773.95 919.01 59.60 o 34 2 0 1085.58 1248.97 50.98 o 36 2 0 806.60 918.94 78.46 o 1 3 0 5192.26 5119.18 114.57 o 3 3 0 3340.68 3232.06 87.67 o 5 3 0 680.11 581.46 32.77 o 7 3 0 1746.01 1603.84 50.46 o 9 3 0 794.67 831.98 30.12 o 11 3 0 2234.40 2311.71 75.83 o 13 3 0 372.70 271.89 18.36 o 15 3 0 3518.16 3577.83 105.35 o 17 3 0 912.68 790.91 31.30 o 19 3 0 1430.81 1386.32 46.66 o 21 3 0 3598.94 3661.49 108.83 o 23 3 0 569.36 611.73 35.52 o 25 3 0 775.00 786.37 33.99 o 27 3 0 4.18 -5.37 13.84 o 29 3 0 36.70 27.00 13.75 o 31 3 0 117.93 120.16 14.44 o 33 3 0 596.82 737.58 39.61 o 0 4 0 340.89 772.00 52.37 o 2 4 0 3104.82 3088.27 92.50 o 4 4 0 24.09 74.34 23.13 o 6 4 0 40.15 27.64 10.22 o 8 4 0 279.93 283.09 17.04 o 10 4 0 425.85 380.37 23.06 o 12 4 0 131.93 92.47 13.54 o 14 4 0 380.45 346.45 21.56 o 16 4 0 511.45 449.46 47.77 o 18 4 0 79.70 51.98 19.58 o 20 4 0 679.59 601.15 34.37 o 22 4 0 122.85 132.61 18.38 o 24 4 0 1.14 -4.63 12.90 o 26 4 0 68.15 39.15 17.05 o 28 4 0 389.23 355.42 37.27 o 1 5 0 21.74 11.15 13.52 o 3 5 0 71.20 84.82 16.38 o 5 5 0 345.58 360.99 24.14 o 7 5 0 15.70 15.55 14.91 o 9 5 0 92.26 67.76 15.37 o 11 5 0 215.07 214.75 18.60 o 13 5 0 0.53 5.41 21.72 o 15 5 0 69.98 67.69 23.44 o 17 5 0 66.92 83.79 24.30 o 19 5 0 12.56 -4.05 22.58 o 21 5 0 15.43 -10.78 21.45 o 0 6 0 770.23 760.32 64.26 o 2 6 0 352.86 532.79 53.55 o 4 6 0 240.55 294.24 28.02 o -37 1 1 9.23 -22.91 32.13 o -35 1 1 50.28 28.15 19.58 o -33 1 1 118.42 113.48 22.42 o -31 1 1 1513.67 1508.60 68.21 o -29 1 1 337.48 329.63 37.10 o -27 1 1 898.77 741.56 32.94 o -25 1 1 2432.55 2059.13 67.93 o -23 1 1 1614.43 1526.17 51.88 o -21 1 1 2171.91 1929.50 51.83 o -19 1 1 353.21 379.29 14.22 o -17 1 1 2238.23 2261.00 50.21 o -15 1 1 2.92 7.44 4.65 o -13 1 1 5100.65 5422.17 106.71 o -11 1 1 357.13 266.24 15.95 o -9 1 1 893.10 962.55 35.25 o -7 1 1 32.16 1.78 6.62 o -5 1 1 3495.66 3820.05 113.76 o -3 1 1 69899.43 81192.91 3268.28 o -1 1 1 60.85 24.00 16.66 o 1 1 1 1400.46 1387.97 79.73 o 3 1 1 2525.87 2302.05 146.03 o 5 1 1 4181.65 4116.40 144.54 o 7 1 1 2421.54 2433.82 74.59 o 9 1 1 11433.41 11580.68 287.20 o 11 1 1 727.04 821.40 25.84 o 13 1 1 3.61 6.22 7.26 o 15 1 1 12635.71 13622.94 301.25 o 17 1 1 3685.90 3843.62 79.33 o 19 1 1 4571.38 4614.63 109.16 o 21 1 1 259.27 260.05 13.37 o 23 1 1 352.96 398.63 24.97 o 25 1 1 1019.27 1074.19 34.38 o 27 1 1 35.89 13.45 13.71 o 29 1 1 232.86 205.28 18.38 o 31 1 1 192.50 196.98 14.19 o 33 1 1 666.84 688.70 37.45 o 35 1 1 397.98 393.53 25.03 o 37 1 1 863.95 926.18 57.90 o -36 2 1 172.43 161.85 40.46 o -34 2 1 308.35 287.22 30.06 o -32 2 1 162.95 121.51 15.94 o -30 2 1 843.82 887.35 39.48 o -28 2 1 1259.87 1293.63 51.62 o -26 2 1 2798.25 2748.58 89.47 o -24 2 1 2982.15 2933.54 95.02 o -22 2 1 1899.55 1626.04 108.04 o -20 2 1 8902.30 8866.52 266.10 o -18 2 1 122.25 87.00 16.88 o -16 2 1 1021.18 1020.87 39.03 o -14 2 1 2983.40 3047.86 77.11 o -12 2 1 16.28 5.02 5.01 o -10 2 1 162.37 286.90 14.72 o -8 2 1 20420.52 19956.88 566.92 o -6 2 1 8231.36 7150.81 190.83 o -4 2 1 16225.08 15106.66 747.99 o -2 2 1 6642.98 5858.91 205.40 o 0 2 1 5598.73 5116.08 180.09 o 2 2 1 2314.85 2158.99 81.78 o 4 2 1 90.50 95.01 8.87 o 6 2 1 2458.99 2377.04 64.17 o 8 2 1 24.29 51.43 7.73 o 10 2 1 889.98 660.30 19.39 o 12 2 1 10332.10 9817.56 216.57 o 14 2 1 9426.69 9871.58 244.46 o 16 2 1 7935.26 8009.89 212.04 o 18 2 1 825.46 728.54 23.01 o 20 2 1 5018.41 5172.56 111.07 o 22 2 1 655.70 692.01 41.36 o 24 2 1 2.15 -9.99 9.99 o 26 2 1 109.76 109.81 12.42 o 28 2 1 588.90 571.20 28.21 o 30 2 1 210.16 187.38 24.56 o 32 2 1 1091.15 1193.59 48.92 o 34 2 1 1149.50 1334.11 53.75 o 36 2 1 1194.90 1433.76 66.40 o -33 3 1 1.66 -25.40 25.40 o -31 3 1 1289.99 1413.60 56.86 o -29 3 1 1673.53 1950.91 67.00 o -27 3 1 2632.94 2727.04 100.87 o -25 3 1 3210.19 3325.57 98.02 o -23 3 1 936.06 908.93 39.35 o -21 3 1 2316.47 2251.32 75.58 o -19 3 1 3271.20 3302.14 98.54 o -17 3 1 700.64 691.95 32.19 o -15 3 1 0.33 12.00 14.15 o -13 3 1 2144.36 1976.96 55.59 o -11 3 1 4254.52 3982.20 106.95 o -9 3 1 2851.60 2514.93 68.73 o -7 3 1 10059.58 9668.11 277.26 o -5 3 1 5182.20 5069.13 155.62 o -3 3 1 10199.00 9599.38 233.73 o -1 3 1 5699.32 5718.50 134.55 o 1 3 1 2391.45 2742.65 123.45 o 3 3 1 8221.69 8156.73 202.90 o 5 3 1 1214.76 1367.91 61.46 o 7 3 1 3841.48 3795.61 121.97 o 9 3 1 2249.34 1844.49 48.69 o 11 3 1 1422.38 1244.15 33.97 o 13 3 1 2507.43 2278.12 59.65 o 15 3 1 10284.61 9786.89 280.75 o 17 3 1 7554.01 7652.43 220.71 o 19 3 1 2585.28 2485.74 76.20 o 21 3 1 1308.58 1335.78 46.30 o 23 3 1 375.97 369.27 36.32 o 25 3 1 65.62 49.60 12.80 o 27 3 1 240.31 226.52 16.26 o 29 3 1 1374.02 1601.28 63.23 o 31 3 1 67.60 51.22 18.89 o 33 3 1 667.76 707.33 41.08 o -28 4 1 661.08 692.08 54.74 o -26 4 1 2151.46 2437.35 102.60 o -24 4 1 1341.22 1485.58 58.93 o -22 4 1 1538.57 1598.22 124.49 o -20 4 1 3279.33 3525.37 147.49 o -18 4 1 326.95 329.33 23.70 o -16 4 1 96.92 111.81 25.57 o -14 4 1 194.04 193.76 16.92 o -12 4 1 887.29 875.74 38.34 o -10 4 1 339.07 354.58 27.41 o -8 4 1 3471.47 3412.68 87.48 o -6 4 1 8307.15 8334.79 206.69 o -4 4 1 4549.37 5110.20 128.16 o -2 4 1 5093.70 5245.66 140.45 o 0 4 1 949.97 1513.93 62.63 o 2 4 1 2031.42 2481.58 106.62 o 4 4 1 145.89 391.83 40.71 o 6 4 1 919.77 980.45 35.75 o 8 4 1 53.08 57.93 23.52 o 10 4 1 2010.38 1937.43 61.27 o 12 4 1 3427.50 3185.41 95.54 o 14 4 1 3679.02 3487.29 102.99 o 16 4 1 4093.20 3851.69 165.76 o 18 4 1 1715.66 1695.15 60.61 o 20 4 1 972.98 943.17 43.28 o 22 4 1 537.46 514.11 31.36 o 24 4 1 140.75 110.76 14.11 o 26 4 1 9.37 2.31 12.94 o 28 4 1 589.71 695.07 44.97 o -21 5 1 645.92 509.38 44.50 o -19 5 1 1054.21 1026.53 165.42 o -17 5 1 17.28 37.78 29.10 o -15 5 1 37.89 38.88 29.92 o -13 5 1 287.46 289.46 25.42 o -11 5 1 1111.12 1049.96 44.77 o -9 5 1 115.31 140.78 18.43 o -7 5 1 820.71 1215.75 93.61 o -5 5 1 3589.96 3795.54 186.18 o -3 5 1 1482.40 2049.86 88.83 o -1 5 1 1766.27 2159.19 79.71 o 1 5 1 682.24 1088.75 41.63 o 3 5 1 22.03 320.99 63.67 o 5 5 1 0.38 65.76 27.42 o 7 5 1 824.91 853.89 40.50 o 9 5 1 6.02 24.34 30.70 o 11 5 1 1339.84 1318.96 63.73 o 13 5 1 689.48 683.81 83.48 o 15 5 1 1011.24 1074.78 64.34 o 17 5 1 4228.60 4093.22 331.96 o 19 5 1 282.41 308.45 46.41 o 21 5 1 42.70 42.63 20.24 o -2 6 1 80.14 380.81 46.41 o 0 6 1 92.66 189.57 27.57 o 2 6 1 171.00 242.62 26.42 o -38 0 2 638.98 437.93 61.88 o -36 0 2 1537.51 1392.23 127.33 o -34 0 2 2748.17 2590.48 197.55 o -32 0 2 3690.45 3468.14 342.73 o -30 0 2 2898.32 2975.60 215.93 o -28 0 2 11090.74 9697.76 482.08 o -26 0 2 22759.35 20787.58 848.88 o -24 0 2 3949.55 3328.57 174.63 o -22 0 2 281.67 200.05 19.09 o -20 0 2 1264.74 1193.96 86.91 o -18 0 2 3236.47 3461.81 124.03 o -16 0 2 9500.94 9512.89 270.96 o -14 0 2 13360.64 12129.87 379.43 o -12 0 2 33981.01 34850.68 954.89 o -10 0 2 31661.38 33297.58 926.31 o -8 0 2 100535.49 117132.77 5784.21 o -6 0 2 25588.17 29095.08 1174.52 o -4 0 2 45410.07 51190.53 2529.25 o -2 0 2 42.63 26.14 7.41 o 0 0 2 11673.11 13421.15 668.90 o 2 0 2 3969.04 4236.54 152.61 o 4 0 2 15734.87 17830.97 556.95 o 6 0 2 60428.05 62844.86 2402.26 o 8 0 2 25012.18 26802.69 1077.65 o 10 0 2 27264.89 28319.71 912.71 o 12 0 2 64002.39 70567.72 2201.50 o 14 0 2 25730.00 27702.04 680.98 o 16 0 2 6954.19 6636.53 321.51 o 18 0 2 893.62 912.03 38.98 o 20 0 2 169.31 155.47 11.05 o 22 0 2 3494.04 3486.37 113.37 o 24 0 2 4090.52 4115.65 149.61 o 26 0 2 2905.00 3096.18 112.41 o 28 0 2 12634.54 13249.42 463.16 o 30 0 2 4414.09 4906.49 338.15 o 32 0 2 7640.06 8119.15 299.18 o 34 0 2 5504.32 6032.53 331.71 o 36 0 2 730.19 816.68 63.82 o -37 1 2 400.42 261.81 44.03 o -35 1 2 1049.87 1097.13 45.78 o -33 1 2 5592.30 5674.31 219.94 o -31 1 2 6784.53 6694.15 259.60 o -29 1 2 1131.11 1096.25 47.89 o -27 1 2 7791.96 7326.45 298.63 o -25 1 2 9426.81 8521.00 245.67 o -23 1 2 4408.04 3969.89 108.09 o -21 1 2 1336.22 1181.24 32.40 o -19 1 2 3666.90 3514.65 84.06 o -17 1 2 4567.09 4691.63 117.32 o -15 1 2 9789.90 9331.61 205.88 o -13 1 2 10651.65 9693.53 205.78 o -11 1 2 32499.89 34380.34 720.54 o -9 1 2 40524.34 43812.80 879.69 o -7 1 2 6014.70 5489.34 117.85 o -5 1 2 66394.52 74642.27 2595.83 o -3 1 2 68102.74 76709.83 2675.55 o -1 1 2 6311.47 5789.26 846.65 o 1 1 2 26533.87 26025.45 1461.93 o 3 1 2 5476.52 5372.06 154.56 o 5 1 2 12030.05 11224.85 320.11 o 7 1 2 5727.52 5380.75 131.52 o 9 1 2 47534.40 48075.81 1373.53 o 11 1 2 38301.34 38014.46 1163.46 o 13 1 2 24116.57 25509.09 603.65 o 15 1 2 11972.73 12213.48 256.90 o 17 1 2 2006.47 1932.86 40.44 o 19 1 2 3197.33 3502.29 76.15 o 21 1 2 5282.69 5524.40 124.41 o 23 1 2 3328.69 3459.84 85.34 o 25 1 2 435.88 443.53 20.14 o 27 1 2 6317.76 6571.87 164.49 o 29 1 2 8470.83 9047.76 259.78 o 31 1 2 7018.11 7425.15 263.05 o 33 1 2 3457.23 3849.20 160.73 o 35 1 2 1281.64 1432.34 58.41 o 37 1 2 271.82 285.22 37.49 o -36 2 2 45.85 29.75 57.12 o -34 2 2 1174.79 1265.05 51.10 o -32 2 2 4367.37 5082.93 208.61 o -30 2 2 1721.63 1825.56 69.30 o -28 2 2 2498.99 2579.34 84.57 o -26 2 2 3876.79 3879.12 124.51 o -24 2 2 2168.78 2138.95 70.84 o -22 2 2 1849.16 1685.45 87.25 o -20 2 2 12.36 -7.36 12.72 o -18 2 2 137.00 115.27 12.85 o -16 2 2 2929.73 2769.35 81.18 o -14 2 2 8936.78 8594.94 200.15 o -12 2 2 7895.88 7051.12 164.66 o -10 2 2 30628.05 29890.46 692.57 o -8 2 2 5773.11 4720.62 135.14 o -6 2 2 1668.27 1175.74 31.89 o -4 2 2 19124.53 18062.00 891.89 o -2 2 2 5217.76 5167.01 354.88 o 0 2 2 455.10 520.48 56.53 o 2 2 2 2727.04 2408.54 71.16 o 4 2 2 11806.71 10832.92 307.73 o 6 2 2 8361.87 6962.43 199.43 o 8 2 2 17792.35 16347.09 379.80 o 10 2 2 10313.72 9002.81 199.00 o 12 2 2 11301.48 11344.59 238.80 o 14 2 2 7199.76 7312.15 171.09 o 16 2 2 459.06 317.04 14.55 o 18 2 2 5783.79 6074.60 135.94 o 20 2 2 252.75 311.74 15.31 o 22 2 2 4138.06 4452.34 107.07 o 24 2 2 3028.20 3225.47 96.37 o 26 2 2 3130.28 3402.89 110.80 o 28 2 2 1456.88 1631.50 57.07 o 30 2 2 2497.12 2794.95 101.95 o 32 2 2 2732.68 3147.77 114.59 o 34 2 2 1221.40 1400.17 73.96 o -33 3 2 781.67 832.64 61.42 o -31 3 2 226.85 212.28 28.99 o -29 3 2 1335.10 1506.70 75.47 o -27 3 2 548.03 598.19 32.66 o -25 3 2 1388.66 1287.75 42.85 o -23 3 2 1061.25 962.37 40.57 o -21 3 2 6.73 24.58 16.59 o -19 3 2 984.88 1070.98 46.34 o -17 3 2 1038.89 1009.00 42.96 o -15 3 2 1903.79 1817.36 60.29 o -13 3 2 1190.08 1012.81 31.87 o -11 3 2 3690.08 3548.08 95.63 o -9 3 2 3026.20 2969.26 87.30 o -7 3 2 4097.60 3813.21 110.75 o -5 3 2 2682.66 2337.08 64.91 o -3 3 2 684.39 743.59 28.84 o -1 3 2 464.86 441.37 17.78 o 1 3 2 154.10 232.93 17.15 o 3 3 2 1861.85 1624.86 61.72 o 5 3 2 467.27 321.36 25.99 o 7 3 2 7543.22 6954.61 173.07 o 9 3 2 776.76 599.78 20.59 o 11 3 2 3369.07 3049.01 74.27 o 13 3 2 5059.34 4673.89 117.61 o 15 3 2 321.71 307.66 17.46 o 17 3 2 868.56 758.03 32.90 o 19 3 2 100.49 78.34 13.39 o 21 3 2 4.47 -7.48 10.99 o 23 3 2 820.31 864.68 35.23 o 25 3 2 1287.73 1355.82 49.64 o 27 3 2 419.60 485.87 31.22 o 29 3 2 1346.56 1534.01 73.52 o 31 3 2 797.68 808.15 55.48 o -28 4 2 90.76 77.82 19.76 o -26 4 2 321.99 221.56 28.34 o -24 4 2 317.65 284.99 28.15 o -22 4 2 24.88 2.22 18.24 o -20 4 2 64.14 11.02 18.89 o -18 4 2 301.12 259.96 19.87 o -16 4 2 0.53 -24.73 24.73 o -14 4 2 144.35 152.02 13.01 o -12 4 2 161.45 152.78 11.99 o -10 4 2 691.26 643.15 28.94 o -8 4 2 74.60 84.00 10.96 o -6 4 2 1570.45 1595.90 49.88 o -4 4 2 7.48 31.78 27.12 o -2 4 2 191.20 201.09 19.78 o 0 4 2 189.95 222.94 15.16 o 2 4 2 346.83 405.32 29.92 o 4 4 2 839.98 887.20 39.47 o 6 4 2 399.56 396.84 26.10 o 8 4 2 1454.80 1340.23 45.33 o 10 4 2 603.43 477.99 23.46 o 12 4 2 47.18 42.47 12.21 o 14 4 2 235.37 239.61 19.11 o 16 4 2 26.34 17.09 14.92 o 18 4 2 11.46 -3.21 17.34 o 20 4 2 214.79 209.56 16.10 o 22 4 2 3.51 -13.40 13.40 o 24 4 2 10.55 -7.53 19.75 o 26 4 2 147.78 118.13 18.29 o 28 4 2 140.73 149.18 33.92 o -21 5 2 0.13 -1.46 24.99 o -19 5 2 288.18 189.71 33.23 o -17 5 2 38.93 48.68 21.34 o -15 5 2 17.78 5.09 20.99 o -13 5 2 17.17 -1.29 17.35 o -11 5 2 133.13 114.88 18.89 o -9 5 2 4.53 26.93 14.91 o -7 5 2 396.05 412.26 27.83 o -5 5 2 351.54 397.39 26.38 o -3 5 2 131.66 135.17 15.06 o -1 5 2 135.16 148.43 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