data_2019531 _cell_angle_alpha 90.000 _cell_angle_beta 97.949 _cell_angle_gamma 90.000 _cell_length_a 10.3883 _cell_length_b 15.8826 _cell_length_c 16.3309 _exptl_crystal_F_000 1316.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file bg3176Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF solution in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.72 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 28141.63 25732.77 249.32 o 4 0 0 4751.02 4803.50 92.20 o 6 0 0 398.88 636.27 66.95 o 8 0 0 80.64 284.17 53.85 o 10 0 0 525.43 386.79 68.11 o 12 0 0 375.45 557.70 91.92 o 2 1 0 2428.34 2376.27 53.56 o 3 1 0 8839.45 8158.24 100.12 o 4 1 0 68.56 69.96 12.07 o 5 1 0 1024.02 1220.07 51.27 o 6 1 0 2864.08 3459.94 79.18 o 7 1 0 7.97 6.32 8.08 o 8 1 0 1938.11 1606.36 85.35 o 9 1 0 225.41 260.27 51.90 o 10 1 0 31.83 35.17 13.41 o 11 1 0 2.02 -14.84 14.84 o 12 1 0 749.92 836.87 78.73 o 1 2 0 3365.84 3555.83 77.44 o 2 2 0 319.35 243.31 13.65 o 3 2 0 282.93 258.29 19.68 o 4 2 0 123.77 238.65 17.51 o 5 2 0 2792.41 2307.40 60.95 o 6 2 0 2491.39 2322.24 54.79 o 7 2 0 664.67 664.01 36.64 o 8 2 0 177.81 200.68 21.35 o 9 2 0 488.64 427.11 80.70 o 10 2 0 201.64 177.40 32.90 o 11 2 0 1331.47 1131.55 86.74 o 12 2 0 63.14 95.15 26.84 o 1 3 0 168.51 161.90 8.33 o 2 3 0 295.20 164.83 10.41 o 3 3 0 1613.39 2000.39 57.00 o 4 3 0 2984.58 2461.75 58.92 o 5 3 0 1226.99 1409.84 41.21 o 6 3 0 89.73 183.85 19.89 o 7 3 0 89.11 142.47 14.80 o 8 3 0 247.60 265.13 25.70 o 9 3 0 12.15 54.15 12.47 o 10 3 0 592.73 593.12 59.75 o 11 3 0 97.09 109.28 28.53 o 12 3 0 117.21 104.94 28.87 o 0 4 0 9598.95 7385.09 116.43 o 1 4 0 2595.59 2875.27 41.72 o 2 4 0 29.94 22.48 4.97 o 3 4 0 3801.73 3746.54 64.44 o 4 4 0 3036.24 3725.62 88.99 o 5 4 0 5179.48 4162.51 91.92 o 6 4 0 194.24 218.54 21.00 o 7 4 0 1040.86 881.94 59.51 o 8 4 0 61.02 58.70 18.82 o 9 4 0 3519.69 3410.14 99.20 o 10 4 0 8.78 9.01 16.60 o 11 4 0 865.30 718.93 69.39 o 12 4 0 2.38 11.11 14.62 o 1 5 0 11831.39 8847.55 113.37 o 2 5 0 362.10 139.81 9.33 o 3 5 0 234.88 451.85 19.67 o 4 5 0 4612.38 5115.06 126.62 o 5 5 0 4384.42 4757.16 113.03 o 6 5 0 121.77 151.19 23.76 o 7 5 0 1032.52 1128.05 67.99 o 8 5 0 749.11 712.41 58.27 o 9 5 0 12.88 8.64 7.32 o 10 5 0 1893.42 1662.65 101.00 o 11 5 0 69.69 94.75 25.75 o 12 5 0 103.80 108.00 29.43 o 0 6 0 19898.08 18051.01 156.08 o 1 6 0 115.36 87.50 9.87 o 2 6 0 9119.65 8323.21 87.71 o 3 6 0 264.18 469.02 20.25 o 4 6 0 10059.42 11097.94 140.36 o 5 6 0 906.55 717.53 41.71 o 6 6 0 1084.81 1205.47 65.49 o 7 6 0 321.47 366.38 39.63 o 8 6 0 249.27 216.98 32.45 o 9 6 0 0.14 28.86 21.53 o 10 6 0 0.37 8.79 13.20 o 11 6 0 40.37 65.12 27.21 o 12 6 0 135.89 165.12 36.86 o 1 7 0 1282.47 1094.78 20.84 o 2 7 0 845.83 884.96 25.28 o 3 7 0 238.51 239.51 16.24 o 4 7 0 8281.37 8727.29 122.22 o 5 7 0 1009.17 1241.36 45.46 o 6 7 0 1971.37 1911.02 115.46 o 7 7 0 502.08 465.62 44.29 o 8 7 0 673.42 677.84 61.71 o 9 7 0 67.17 52.67 18.89 o 10 7 0 1315.92 1463.58 96.11 o 11 7 0 53.37 52.85 21.55 o 12 7 0 713.98 859.90 81.72 o 0 8 0 461.38 601.22 22.46 o 1 8 0 1645.86 1643.74 37.91 o 2 8 0 5666.04 6003.33 72.37 o 3 8 0 1888.81 1720.46 69.49 o 4 8 0 635.60 681.32 30.74 o 5 8 0 1171.01 1266.34 60.89 o 6 8 0 199.24 298.09 45.05 o 7 8 0 488.35 432.15 42.59 o 8 8 0 11.69 6.37 18.33 o 9 8 0 3.96 4.87 23.73 o 10 8 0 63.68 38.39 50.00 o 11 8 0 380.54 362.39 50.99 o 1 9 0 8369.42 7827.92 109.50 o 2 9 0 3807.84 3935.45 71.05 o 3 9 0 2141.50 2376.00 82.24 o 4 9 0 104.22 77.42 14.15 o 5 9 0 889.39 906.01 51.66 o 6 9 0 127.86 125.56 29.62 o 7 9 0 14.76 33.91 17.53 o 8 9 0 96.98 61.76 20.11 o 9 9 0 175.70 285.59 40.85 o 10 9 0 12.19 30.06 18.17 o 11 9 0 105.63 52.63 25.91 o 0 10 0 489.34 553.36 32.59 o 1 10 0 304.55 331.36 21.35 o 2 10 0 3.33 55.27 9.51 o 3 10 0 1762.91 1741.36 50.83 o 4 10 0 110.01 102.46 17.01 o 5 10 0 2048.45 1993.27 77.95 o 6 10 0 540.71 498.03 41.23 o 7 10 0 1681.43 1901.95 125.10 o 8 10 0 43.11 48.86 17.47 o 9 10 0 915.83 1016.30 76.26 o 10 10 0 234.50 279.06 42.20 o 11 10 0 970.45 885.62 79.85 o 1 11 0 2011.26 1967.70 91.81 o 2 11 0 428.43 425.37 51.17 o 3 11 0 2662.72 2813.98 56.48 o 4 11 0 294.63 266.55 26.57 o 5 11 0 1938.00 1793.49 75.25 o 6 11 0 914.21 987.23 122.70 o 7 11 0 268.63 293.02 48.99 o 8 11 0 182.68 141.19 54.73 o 9 11 0 38.75 26.59 17.26 o 10 11 0 351.04 279.55 42.51 o 0 12 0 747.09 711.96 61.95 o 1 12 0 111.49 107.05 14.26 o 2 12 0 6193.77 6157.17 103.22 o 3 12 0 6.43 13.79 9.32 o 4 12 0 1030.76 1146.43 46.22 o 5 12 0 410.44 453.44 37.58 o 6 12 0 2114.24 2110.53 117.10 o 7 12 0 282.31 250.21 43.87 o 8 12 0 2.44 20.93 13.67 o 9 12 0 11.47 20.99 14.96 o 10 12 0 86.54 81.85 23.31 o 1 13 0 595.77 707.89 34.67 o 2 13 0 0.90 0.65 6.45 o 3 13 0 700.28 699.73 34.82 o 4 13 0 74.26 52.27 9.15 o 5 13 0 919.59 972.31 71.97 o 6 13 0 597.33 713.41 46.46 o 7 13 0 218.12 203.76 40.51 o 8 13 0 1758.99 1890.99 99.03 o 9 13 0 67.34 118.66 38.08 o 0 14 0 521.84 555.75 60.52 o 1 14 0 1319.53 1291.71 48.73 o 2 14 0 274.74 233.89 31.13 o 3 14 0 182.50 206.48 19.93 o 4 14 0 1135.99 1198.50 49.18 o 5 14 0 22.62 45.46 19.82 o 6 14 0 897.32 664.54 48.87 o 7 14 0 643.73 612.95 49.98 o 8 14 0 9.27 11.38 14.71 o 9 14 0 229.73 214.79 36.23 o 1 15 0 288.06 405.79 28.32 o 2 15 0 497.38 354.79 26.53 o 3 15 0 436.46 535.18 32.79 o 4 15 0 8.28 14.68 9.31 o 5 15 0 226.52 204.15 43.41 o 6 15 0 82.30 73.51 18.86 o 7 15 0 73.33 70.88 18.01 o 8 15 0 117.88 87.03 37.99 o 0 16 0 25.48 57.75 25.13 o 1 16 0 0.35 -1.67 10.73 o 2 16 0 409.94 499.26 46.15 o 3 16 0 1342.88 1471.47 90.83 o 4 16 0 15.89 5.07 11.36 o 5 16 0 391.71 462.31 62.49 o 6 16 0 27.91 28.89 21.83 o 7 16 0 1378.76 1618.73 82.64 o 1 17 0 1559.13 1836.11 93.75 o 2 17 0 73.39 111.68 22.57 o 3 17 0 487.52 454.80 45.19 o 4 17 0 259.85 298.31 52.98 o 5 17 0 149.85 154.35 39.96 o 6 17 0 457.66 506.90 71.74 o 0 18 0 148.71 189.32 41.99 o 1 18 0 8.31 -8.12 11.22 o 2 18 0 2614.11 2424.72 108.75 o 3 18 0 103.66 122.23 38.06 o 4 18 0 287.65 280.19 52.73 o 5 18 0 32.57 24.92 25.46 o 1 19 0 72.48 114.76 23.93 o 2 19 0 177.43 240.11 50.45 o 3 19 0 485.02 789.57 91.91 o -11 0 1 304.91 336.84 68.93 o -9 0 1 4083.33 3939.04 203.46 o -7 0 1 1800.91 1688.40 114.32 o -5 0 1 9007.87 8994.88 154.39 o -3 0 1 783.09 485.19 26.31 o 3 0 1 79.07 144.54 24.91 o 5 0 1 3928.12 4295.11 160.63 o 7 0 1 1989.51 1836.15 122.38 o 9 0 1 3281.62 3403.17 190.95 o 11 0 1 291.25 103.87 38.61 o -12 1 1 503.56 401.93 53.78 o -11 1 1 104.35 104.63 27.87 o -10 1 1 689.21 630.32 60.45 o -9 1 1 26.93 15.35 37.48 o -8 1 1 1104.68 1224.49 76.03 o -7 1 1 88.97 46.86 11.08 o -6 1 1 1053.93 1205.30 47.11 o -5 1 1 284.89 511.71 51.87 o -4 1 1 4802.91 4757.71 96.30 o -3 1 1 6.93 44.80 8.96 o -2 1 1 2544.85 1241.91 51.96 o 2 1 1 1959.34 2976.02 51.69 o 3 1 1 10053.88 10579.09 114.70 o 4 1 1 14.30 35.40 5.11 o 5 1 1 13688.49 13297.27 155.65 o 6 1 1 2228.21 2170.89 87.11 o 7 1 1 2210.80 2163.03 93.57 o 8 1 1 520.69 538.79 50.58 o 9 1 1 23.54 54.01 15.45 o 10 1 1 3085.85 3164.23 138.60 o 11 1 1 110.55 115.41 30.22 o 12 1 1 657.48 655.59 91.55 o -12 2 1 431.96 390.00 71.07 o -11 2 1 178.32 137.15 33.02 o -10 2 1 125.26 147.16 31.29 o -9 2 1 387.79 346.78 31.00 o -8 2 1 765.90 737.93 42.75 o -7 2 1 1325.83 1285.71 71.91 o -6 2 1 1123.18 1179.07 40.25 o -5 2 1 5060.74 4349.50 88.39 o -4 2 1 2456.87 2595.79 73.24 o -3 2 1 1154.42 883.33 54.32 o -2 2 1 10850.13 12275.03 136.65 o -1 2 1 398.25 755.85 30.01 o 1 2 1 383.55 261.14 19.43 o 2 2 1 633.75 633.75 19.78 o 3 2 1 750.49 1072.14 34.88 o 4 2 1 4668.03 5174.20 92.46 o 5 2 1 47.55 114.73 11.01 o 6 2 1 112.23 166.34 13.49 o 7 2 1 777.13 747.48 36.09 o 8 2 1 168.86 202.87 31.03 o 9 2 1 349.25 315.61 40.71 o 10 2 1 1.03 34.88 18.60 o 11 2 1 216.80 234.25 41.07 o 12 2 1 19.89 18.23 35.32 o -12 3 1 209.57 210.04 39.78 o -11 3 1 508.52 464.26 54.49 o -10 3 1 1797.86 1660.31 98.46 o -9 3 1 62.36 32.88 9.63 o -8 3 1 1662.20 1724.80 67.64 o -7 3 1 20.09 -3.28 11.61 o -6 3 1 2848.41 3264.36 76.82 o -5 3 1 390.71 280.09 20.62 o -4 3 1 2564.39 3681.81 83.50 o -3 3 1 119.53 142.52 14.32 o -2 3 1 1482.23 1239.41 24.81 o -1 3 1 72.30 85.83 5.17 o 0 3 1 3603.29 3404.98 51.39 o 1 3 1 17269.94 18599.80 199.73 o 2 3 1 9.59 15.38 7.59 o 3 3 1 2000.66 1336.17 33.88 o 4 3 1 330.67 311.80 21.62 o 5 3 1 928.15 928.12 40.91 o 6 3 1 1104.25 1206.42 47.31 o 7 3 1 1111.67 1028.71 37.24 o 8 3 1 2392.53 2345.29 71.29 o 9 3 1 1.49 4.09 12.75 o 10 3 1 382.71 452.68 52.56 o 11 3 1 36.67 36.81 44.82 o 12 3 1 91.25 42.49 16.67 o -12 4 1 86.20 63.82 27.38 o -11 4 1 343.60 314.59 47.27 o -10 4 1 62.32 24.74 14.32 o -9 4 1 1106.32 1190.82 60.23 o -8 4 1 1944.60 2025.24 96.57 o -7 4 1 8.38 20.99 11.87 o -6 4 1 1898.12 1397.34 52.03 o -5 4 1 1617.62 1509.27 57.84 o -4 4 1 5903.75 5750.04 106.91 o -3 4 1 2274.18 1852.80 35.60 o -2 4 1 683.47 739.94 24.06 o -1 4 1 724.44 1356.82 36.26 o 0 4 1 7810.03 7947.47 163.99 o 1 4 1 1185.10 1533.23 32.18 o 2 4 1 984.70 970.66 29.38 o 3 4 1 620.86 587.67 26.03 o 4 4 1 532.36 1233.60 42.96 o 5 4 1 2066.77 2241.63 64.51 o 6 4 1 34.45 108.62 19.86 o 7 4 1 144.38 156.12 18.51 o 8 4 1 768.00 978.49 47.93 o 9 4 1 685.32 672.03 60.84 o 10 4 1 268.86 178.46 35.33 o 11 4 1 341.20 382.07 72.46 o 12 4 1 26.78 33.75 18.84 o -12 5 1 277.51 219.18 41.62 o -11 5 1 441.02 525.14 59.63 o -10 5 1 6.73 6.72 13.02 o -9 5 1 93.96 46.46 11.81 o -8 5 1 1331.60 1204.70 81.52 o -7 5 1 49.11 65.09 16.30 o -6 5 1 113.48 172.74 21.14 o -5 5 1 975.62 955.49 57.65 o -4 5 1 1122.49 1351.70 48.09 o -3 5 1 35.50 167.60 10.90 o -2 5 1 227.34 21.56 3.50 o -1 5 1 5366.79 5786.06 95.84 o 0 5 1 535.62 101.52 13.65 o 1 5 1 1939.16 1298.39 25.09 o 2 5 1 854.81 816.96 27.37 o 3 5 1 4720.15 4610.24 79.06 o 4 5 1 1162.97 1076.97 40.23 o 5 5 1 8347.63 8078.14 130.49 o 6 5 1 156.62 169.10 25.12 o 7 5 1 138.76 145.48 24.70 o 8 5 1 1289.33 1195.82 75.76 o 9 5 1 1711.41 1798.74 100.31 o 10 5 1 449.55 500.26 97.02 o 11 5 1 47.22 31.86 19.29 o 12 5 1 564.93 572.81 65.83 o -12 6 1 267.04 243.29 42.85 o -11 6 1 492.71 564.21 62.55 o -10 6 1 19.30 -2.27 15.14 o -9 6 1 1613.71 1624.72 119.35 o -8 6 1 62.04 55.46 18.09 o -7 6 1 502.16 504.12 46.46 o -6 6 1 11.19 4.66 12.38 o -5 6 1 2300.47 2616.10 94.13 o -4 6 1 792.26 1033.69 34.26 o -3 6 1 762.05 1149.90 34.92 o -2 6 1 315.48 259.64 10.87 o -1 6 1 333.24 158.46 16.92 o 0 6 1 9067.66 8190.95 90.57 o 1 6 1 1148.35 1793.62 37.31 o 2 6 1 4086.32 4292.99 61.88 o 3 6 1 10.96 43.06 8.75 o 4 6 1 4105.04 3962.05 80.67 o 5 6 1 1227.99 1200.36 59.99 o 6 6 1 537.24 490.18 41.82 o 7 6 1 84.60 79.67 24.58 o 8 6 1 0.07 39.52 16.43 o 9 6 1 1562.49 1429.48 89.68 o 10 6 1 23.83 32.86 15.50 o 11 6 1 400.36 311.15 45.71 o 12 6 1 4.37 -19.64 19.64 o -12 7 1 62.65 11.99 48.43 o -11 7 1 789.22 752.67 72.22 o -10 7 1 501.38 491.79 56.85 o -9 7 1 73.03 76.62 23.55 o -8 7 1 379.55 338.77 41.23 o -7 7 1 4.70 3.30 16.01 o -6 7 1 340.65 345.19 28.97 o -5 7 1 712.16 704.91 37.98 o -4 7 1 1529.43 1291.82 38.79 o -3 7 1 2498.06 2425.76 45.26 o -2 7 1 1030.14 1023.67 23.04 o -1 7 1 10.01 67.07 5.86 o 0 7 1 573.43 627.38 14.81 o 1 7 1 4461.00 4436.73 107.29 o 2 7 1 1987.36 2675.11 44.80 o 3 7 1 10249.04 10718.18 172.01 o 4 7 1 922.37 1078.02 43.02 o 5 7 1 803.27 708.74 46.23 o 6 7 1 75.03 53.26 13.50 o 7 7 1 1158.72 1179.09 83.30 o 8 7 1 31.14 10.24 16.31 o 9 7 1 116.52 102.14 24.38 o 10 7 1 601.02 612.21 61.61 o 11 7 1 21.96 14.52 19.75 o -11 8 1 457.75 428.58 54.34 o -10 8 1 49.17 5.71 14.64 o -9 8 1 1895.90 1976.60 170.72 o -8 8 1 80.59 87.27 37.17 o -7 8 1 1472.19 1662.66 116.59 o -6 8 1 272.47 255.13 24.09 o -5 8 1 1080.46 1088.37 39.41 o -4 8 1 3038.04 3309.26 65.37 o -3 8 1 1828.91 1962.18 55.55 o -2 8 1 3817.33 3458.73 53.57 o -1 8 1 1149.48 1114.46 23.91 o 0 8 1 513.01 412.10 13.00 o 1 8 1 1401.11 1579.19 35.92 o 2 8 1 12347.58 12200.53 133.90 o 3 8 1 1506.63 1731.67 61.07 o 4 8 1 5819.38 5653.49 135.69 o 5 8 1 3751.58 3933.03 113.37 o 6 8 1 1637.01 1620.98 78.06 o 7 8 1 665.04 638.57 55.07 o 8 8 1 18.89 12.14 20.61 o 9 8 1 589.22 575.56 95.64 o 10 8 1 41.24 34.32 17.14 o 11 8 1 125.02 121.37 37.21 o -11 9 1 5.19 6.89 17.27 o -10 9 1 2063.53 1793.76 106.57 o -9 9 1 14.07 19.21 25.97 o -8 9 1 1671.75 1736.61 93.79 o -7 9 1 0.01 14.62 16.56 o -6 9 1 761.84 1040.09 84.87 o -5 9 1 2637.70 2572.77 62.35 o -4 9 1 1928.49 2097.62 52.41 o -3 9 1 2113.56 2309.91 48.71 o -2 9 1 2178.34 2216.68 38.65 o -1 9 1 1043.83 1219.55 52.59 o 0 9 1 826.15 726.54 23.64 o 1 9 1 989.73 885.48 25.04 o 2 9 1 2.36 29.17 5.85 o 3 9 1 2371.43 2370.45 73.45 o 4 9 1 2472.76 2703.84 86.10 o 5 9 1 68.49 108.92 19.90 o 6 9 1 690.77 699.07 69.69 o 7 9 1 641.49 667.84 54.32 o 8 9 1 1552.55 1627.88 90.15 o 9 9 1 1.43 -2.82 16.94 o 10 9 1 231.93 179.55 34.60 o 11 9 1 2.18 11.56 15.49 o -11 10 1 193.52 179.72 37.28 o -10 10 1 40.29 27.27 36.57 o -9 10 1 85.48 109.91 24.13 o -8 10 1 83.72 72.50 19.15 o -7 10 1 1381.42 1336.36 105.03 o -6 10 1 569.65 540.76 60.26 o -5 10 1 0.53 9.39 8.20 o -4 10 1 6991.75 7148.77 115.84 o -3 10 1 93.63 136.02 13.32 o -2 10 1 6719.48 6224.51 111.10 o -1 10 1 1048.78 1091.78 30.75 o 0 10 1 282.95 265.34 15.33 o 1 10 1 25.62 7.51 7.29 o 2 10 1 1589.38 1876.31 68.15 o 3 10 1 2.57 16.07 7.40 o 4 10 1 2574.59 2798.75 109.20 o 5 10 1 1.59 28.58 19.38 o 6 10 1 2433.00 2153.70 90.05 o 7 10 1 694.57 635.35 53.17 o 8 10 1 3.91 25.97 11.78 o 9 10 1 31.03 76.73 20.19 o 10 10 1 38.81 27.19 23.21 o 11 10 1 25.73 27.10 16.95 o -10 11 1 132.47 53.49 15.75 o -9 11 1 7.71 9.18 17.57 o -8 11 1 651.15 618.68 74.20 o -7 11 1 165.96 210.69 40.26 o -6 11 1 84.72 76.51 25.16 o -5 11 1 560.70 603.14 34.25 o -4 11 1 2228.72 2223.61 62.33 o -3 11 1 933.93 940.01 38.55 o -2 11 1 1116.29 1061.47 39.91 o -1 11 1 8608.20 8515.36 116.41 o 0 11 1 846.28 917.57 39.94 o 1 11 1 9783.97 9796.85 251.79 o 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