#------------------------------------------------------------------------------ #$Date: 2019-04-18 05:21:10 +0300 (Thu, 18 Apr 2019) $ #$Revision: 214688 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021595.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_2021595 _cell_angle_alpha 90.000 _cell_angle_beta 107.137 _cell_angle_gamma 90.000 _cell_length_a 25.8527 _cell_length_b 18.5941 _cell_length_c 17.1680 _exptl_crystal_F_000 4064.00 _reflns_d_resolution_high 0.6840 _cod_data_source_file yf3170IIsup3.hkl _cod_data_source_block II _shelx_title ' B-BYT27-15 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 657.98 _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 14757.07 12270.50 391.99 o 8 0 0 108673.53 101964.47 1946.93 o 10 0 0 44501.79 44744.65 1166.98 o 12 0 0 4233.48 4368.46 143.96 o 14 0 0 463.84 317.39 49.44 o 16 0 0 10797.25 8663.56 264.72 o 18 0 0 11590.89 10623.18 282.30 o 20 0 0 79163.49 81916.56 1601.38 o 22 0 0 28270.91 26562.33 610.00 o 24 0 0 53598.30 59401.34 1361.17 o 26 0 0 8595.17 8629.61 255.93 o 28 0 0 15417.46 18253.98 448.86 o 30 0 0 2428.45 2723.94 135.64 o 32 0 0 333.53 366.76 84.52 o 34 0 0 382.80 406.63 81.33 o 5 1 0 108925.23 105391.70 1455.65 o 7 1 0 1360.48 1966.84 59.29 o 9 1 0 101102.71 95596.92 1282.12 o 11 1 0 49730.80 47416.63 720.48 o 13 1 0 11320.60 10626.70 236.73 o 15 1 0 55775.50 54176.16 799.34 o 17 1 0 26836.91 28488.90 444.82 o 19 1 0 79218.20 80208.09 1109.73 o 21 1 0 27366.05 28016.63 461.84 o 23 1 0 109802.73 119318.51 1589.51 o 25 1 0 12356.51 13526.73 245.32 o 27 1 0 39527.77 44965.21 646.66 o 29 1 0 2743.96 3063.00 99.00 o 31 1 0 508.42 425.02 54.94 o 33 1 0 1219.89 1536.08 90.92 o 35 1 0 2425.47 2250.62 86.31 o 2 2 0 17942.82 16729.58 283.07 o 6 2 0 83108.61 82408.36 1087.83 o 8 2 0 24476.41 18263.31 309.42 o 10 2 0 61633.48 60002.25 877.59 o 12 2 0 4541.11 4327.25 100.07 o 14 2 0 11.00 88.93 27.61 o 16 2 0 131507.88 131938.31 1753.32 o 18 2 0 7245.92 6112.62 129.01 o 20 2 0 98686.85 104631.05 1408.79 o 22 2 0 2811.40 2388.61 106.96 o 24 2 0 75904.88 83328.20 1131.18 o 26 2 0 5281.62 5333.86 127.59 o 28 2 0 18890.23 22165.57 360.02 o 30 2 0 1655.28 2131.27 92.53 o 32 2 0 837.12 868.67 86.12 o 34 2 0 1106.43 1121.52 101.28 o 3 3 0 92236.21 91998.57 1982.75 o 5 3 0 90788.40 86099.01 1115.14 o 7 3 0 108474.87 101689.58 1341.97 o 9 3 0 427.74 658.38 36.04 o 11 3 0 9839.56 9212.93 188.85 o 13 3 0 123.00 196.93 63.78 o 15 3 0 11030.61 10380.83 219.59 o 17 3 0 12037.12 12200.72 229.75 o 19 3 0 98658.93 99337.88 1407.41 o 21 3 0 18061.26 19005.26 319.78 o 23 3 0 51726.14 53255.73 768.46 o 25 3 0 23606.57 25610.70 439.79 o 27 3 0 22008.18 25274.88 423.77 o 29 3 0 1381.06 1385.41 70.99 o 31 3 0 125.65 237.88 43.93 o 33 3 0 302.08 391.47 56.93 o 35 3 0 2202.86 1961.15 84.61 o 2 4 0 2599.56 1559.28 58.44 o 4 4 0 189049.77 193218.11 4722.92 o 6 4 0 657.01 810.00 57.44 o 8 4 0 41923.71 35461.01 578.45 o 10 4 0 1083.48 1159.20 40.44 o 12 4 0 21705.77 21244.48 359.84 o 14 4 0 14943.26 16206.32 282.05 o 16 4 0 51632.73 50311.89 769.54 o 18 4 0 11507.59 10092.22 210.96 o 20 4 0 70303.30 70970.73 980.86 o 22 4 0 19065.12 18455.03 435.54 o 24 4 0 65548.08 72185.24 1155.80 o 26 4 0 4342.96 4229.29 118.81 o 28 4 0 17610.96 20045.68 433.12 o 30 4 0 377.86 527.80 51.30 o 32 4 0 1549.94 1609.72 77.37 o 34 4 0 102.00 114.17 52.84 o 3 5 0 61131.05 57199.10 755.99 o 5 5 0 66777.91 61262.17 952.19 o 7 5 0 29405.42 25768.53 387.87 o 9 5 0 13507.87 12651.75 232.92 o 11 5 0 30305.77 30438.57 488.24 o 13 5 0 41264.75 40611.56 608.65 o 15 5 0 58483.27 57583.20 1219.00 o 17 5 0 6631.14 6248.22 137.28 o 19 5 0 33537.06 31878.00 564.72 o 21 5 0 17524.13 17874.02 323.52 o 23 5 0 52728.88 55691.12 812.23 o 25 5 0 6876.29 7833.35 191.03 o 27 5 0 29021.76 32150.73 684.54 o 29 5 0 4315.45 4913.42 121.18 o 31 5 0 821.51 694.93 55.81 o 33 5 0 78.93 73.43 54.01 o 35 5 0 3826.11 3413.75 196.26 o 2 6 0 19796.24 20125.89 293.38 o 4 6 0 85895.18 75176.29 1120.61 o 6 6 0 3643.60 3351.96 71.02 o 8 6 0 70468.67 67653.93 935.61 o 10 6 0 151.41 278.62 39.07 o 12 6 0 15867.62 17112.71 298.06 o 14 6 0 4229.81 4818.71 121.92 o 16 6 0 81271.00 79933.43 1087.79 o 18 6 0 12440.51 11299.80 240.90 o 20 6 0 64669.88 65196.85 1196.54 o 22 6 0 2790.77 2724.94 82.96 o 24 6 0 54843.09 59479.73 887.65 o 26 6 0 2804.94 2858.50 88.59 o 28 6 0 12479.52 14524.67 341.06 o 30 6 0 3410.78 3675.01 158.03 o 32 6 0 99.89 86.17 51.07 o 34 6 0 973.58 854.35 67.89 o 3 7 0 137807.78 136871.84 1817.30 o 5 7 0 63000.28 56822.59 781.06 o 7 7 0 32285.37 30654.70 460.45 o 9 7 0 12311.25 10970.97 200.33 o 11 7 0 156.61 255.92 30.63 o 13 7 0 2924.79 2677.11 72.78 o 15 7 0 25971.70 24134.07 400.44 o 17 7 0 11735.52 11045.73 359.18 o 19 7 0 48244.52 49262.88 819.08 o 21 7 0 18094.92 18202.47 304.48 o 23 7 0 53155.98 57711.72 948.53 o 25 7 0 10401.92 11593.35 229.52 o 27 7 0 19122.04 21508.87 659.63 o 29 7 0 1214.09 1518.88 70.63 o 31 7 0 247.14 212.93 51.07 o 33 7 0 16.25 30.60 47.31 o 2 8 0 6132.58 6079.90 109.35 o 4 8 0 205702.95 201839.81 3392.56 o 6 8 0 10560.58 11236.02 185.77 o 8 8 0 14050.29 12513.21 217.51 o 10 8 0 19928.56 19850.75 332.85 o 12 8 0 109.25 221.62 41.46 o 14 8 0 13.98 51.12 27.47 o 16 8 0 65115.02 65156.39 943.75 o 18 8 0 3146.91 3167.98 149.29 o 20 8 0 77229.50 81085.58 1146.79 o 22 8 0 4001.89 3974.56 102.19 o 24 8 0 52939.66 58125.37 1625.36 o 26 8 0 6108.25 5957.01 152.39 o 28 8 0 7589.21 8385.06 177.70 o 30 8 0 599.42 545.00 56.94 o 32 8 0 36.95 34.09 50.70 o 34 8 0 640.09 467.85 92.35 o 3 9 0 173079.69 176204.73 2130.01 o 5 9 0 49866.54 43939.96 615.30 o 7 9 0 32235.96 31625.67 465.60 o 9 9 0 8896.59 8365.07 152.13 o 11 9 0 2041.22 1865.78 57.43 o 13 9 0 347.06 668.85 91.70 o 15 9 0 12698.78 10889.68 216.77 o 17 9 0 5975.14 5593.20 133.67 o 19 9 0 46931.29 49414.94 713.73 o 21 9 0 15173.93 15546.50 277.71 o 23 9 0 42444.11 45621.13 808.15 o 25 9 0 8144.75 9384.55 196.02 o 27 9 0 22734.69 25689.88 432.17 o 29 9 0 32.36 -16.98 62.18 o 31 9 0 223.60 144.34 45.57 o 33 9 0 105.88 162.10 76.39 o 0 10 0 265660.72 280697.47 9400.00 o 2 10 0 29406.96 28672.55 422.97 o 4 10 0 92287.51 84944.96 1072.43 o 6 10 0 33.89 70.16 18.77 o 8 10 0 32498.10 30684.33 466.23 o 10 10 0 22.50 14.31 23.36 o 12 10 0 3758.82 3688.28 117.42 o 14 10 0 2735.67 2416.18 75.54 o 16 10 0 25550.22 25049.36 391.16 o 18 10 0 735.34 685.33 44.28 o 20 10 0 72337.16 75366.22 1325.78 o 22 10 0 7401.29 7186.06 154.29 o 24 10 0 41937.04 45946.88 1106.79 o 26 10 0 4908.16 5326.77 136.55 o 28 10 0 8311.69 9500.82 198.94 o 30 10 0 286.80 227.29 78.14 o 32 10 0 401.51 375.36 72.41 o 1 11 0 125807.43 127773.07 1534.23 o 3 11 0 109939.82 104694.42 1337.00 o 5 11 0 12076.59 9866.92 221.62 o 7 11 0 12489.56 11027.65 204.66 o 9 11 0 8381.86 8492.07 165.89 o 11 11 0 32.65 89.59 34.28 o 13 11 0 4372.23 4701.54 124.63 o 15 11 0 15858.88 15512.26 289.48 o 17 11 0 9399.47 9173.74 199.58 o 19 11 0 41262.00 41938.98 642.54 o 21 11 0 7447.48 7602.14 173.33 o 23 11 0 31390.81 34040.48 872.25 o 25 11 0 5937.16 6164.42 200.51 o 27 11 0 24232.54 26238.44 928.85 o 29 11 0 1223.48 1354.09 72.74 o 31 11 0 2200.29 2138.75 85.13 o 0 12 0 131465.41 124306.95 2236.97 o 2 12 0 4374.74 4320.35 111.09 o 4 12 0 82429.84 80001.39 1381.75 o 6 12 0 1980.64 2011.81 59.82 o 8 12 0 16989.14 16631.32 264.78 o 10 12 0 1082.61 1058.91 53.44 o 12 12 0 527.77 595.06 39.04 o 14 12 0 688.66 619.83 40.41 o 16 12 0 28743.09 27769.91 451.56 o 18 12 0 4468.00 4144.95 106.37 o 20 12 0 40327.84 41929.36 662.80 o 22 12 0 3194.93 3293.50 106.11 o 24 12 0 34514.84 35751.67 737.23 o 26 12 0 429.41 596.70 56.61 o 28 12 0 7957.50 8194.38 246.16 o 30 12 0 44.70 39.28 53.91 o 32 12 0 277.82 192.39 110.43 o 1 13 0 76709.14 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6586.09 198.93 o 30 14 0 153.55 142.26 64.82 o 1 15 0 90519.72 90747.23 1148.09 o 3 15 0 71285.10 71352.55 953.94 o 5 15 0 56537.06 55046.50 754.82 o 7 15 0 11100.28 10651.17 194.72 o 9 15 0 15282.36 15311.12 380.38 o 11 15 0 1690.75 1517.58 56.38 o 13 15 0 6512.11 6624.00 135.65 o 15 15 0 7698.14 7442.98 158.85 o 17 15 0 5235.21 5067.49 125.55 o 19 15 0 21252.16 22093.81 573.50 o 21 15 0 3257.04 3258.35 124.51 o 23 15 0 21878.90 22253.73 554.03 o 25 15 0 2041.22 2052.23 85.17 o 27 15 0 8178.45 7825.71 222.98 o 29 15 0 139.36 110.28 59.19 o 0 16 0 89805.73 90546.22 1622.02 o 2 16 0 6748.86 6435.13 130.61 o 4 16 0 52022.95 51867.36 766.25 o 6 16 0 616.37 613.92 48.64 o 8 16 0 183.33 204.21 25.60 o 10 16 0 280.91 303.42 29.74 o 12 16 0 1421.58 1411.90 55.20 o 14 16 0 8.73 14.35 28.12 o 16 16 0 22012.83 21518.84 360.82 o 18 16 0 1353.68 1340.66 61.76 o 20 16 0 29346.01 30210.90 454.18 o 22 16 0 1490.43 1422.20 67.80 o 24 16 0 20666.82 20006.91 532.80 o 26 16 0 2764.74 2492.20 85.40 o 28 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12 24 0 253.09 156.27 55.81 o 14 24 0 731.30 695.34 89.31 o 16 24 0 1339.11 913.98 151.53 o 1 25 0 6231.04 5107.25 161.35 o 5 25 0 957.31 641.16 121.21 o 7 25 0 427.27 526.24 116.41 o 9 25 0 15.75 12.76 87.70 o 11 25 0 2.33 103.64 103.64 o 4 26 0 8910.17 7593.79 268.58 o 6 26 0 1497.45 1135.76 124.42 o 8 26 0 893.13 696.96 154.70 o -35 1 1 77.40 129.53 49.40 o -33 1 1 0.04 -4.38 55.80 o -31 1 1 4.27 -11.02 43.67 o -29 1 1 90.46 109.89 39.92 o -27 1 1 2083.20 2333.35 86.96 o -25 1 1 3482.38 3516.78 130.12 o -23 1 1 14.00 87.78 41.31 o -21 1 1 0.72 65.18 37.15 o -19 1 1 3395.69 3553.24 116.59 o -17 1 1 215.55 308.03 39.87 o -15 1 1 19816.14 20750.30 347.51 o -13 1 1 22465.19 21569.75 367.45 o -11 1 1 9896.13 9313.86 176.96 o -9 1 1 30445.56 28789.32 454.70 o -7 1 1 303583.88 355529.41 12480.12 o -5 1 1 17967.99 16234.41 254.72 o -3 1 1 5.42 177.49 27.92 o -1 1 1 1491.93 1408.41 78.64 o 1 1 1 477.41 352.36 43.13 o 3 1 1 19802.60 18934.91 284.83 o 5 1 1 171652.20 182337.19 4659.42 o 7 1 1 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