data_2019908 _cell_angle_alpha 90.000 _cell_angle_beta 95.553 _cell_angle_gamma 90.000 _cell_length_a 20.5982 _cell_length_b 7.6790 _cell_length_c 9.7974 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7569 _cod_data_source_file yp30932sup3.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k13_46 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.63 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 0 -10 0 2487.04 2820.38 453.65 o 2 -10 0 392.05 358.57 182.89 o 1 -9 0 1367.58 1530.03 240.04 o 3 -9 0 1353.70 1346.49 165.16 o 5 -9 0 994.13 1006.12 147.56 o 7 -9 0 1563.66 1412.02 416.92 o 9 -9 0 1854.71 1594.26 245.49 o 11 -9 0 618.89 267.78 140.15 o 0 -8 0 5677.40 6377.96 325.50 o 2 -8 0 3334.87 3346.04 240.85 o 4 -8 0 5166.12 5849.23 286.78 o 6 -8 0 120.11 112.51 84.40 o 8 -8 0 1512.50 1428.57 187.43 o 10 -8 0 3422.34 3255.91 333.78 o 12 -8 0 2068.86 1712.03 270.89 o 14 -8 0 196.32 188.35 139.37 o 16 -8 0 1109.60 905.48 219.38 o 1 -7 0 5903.40 6606.66 229.43 o 3 -7 0 3737.84 4039.93 220.89 o 5 -7 0 9918.47 9888.11 333.97 o 7 -7 0 3932.64 3659.89 257.14 o 9 -7 0 4865.48 4877.72 290.94 o 11 -7 0 914.27 782.28 164.98 o 13 -7 0 4546.15 3928.67 393.56 o 15 -7 0 117.43 100.64 131.11 o 17 -7 0 846.56 881.22 204.04 o 19 -7 0 1181.63 1524.36 271.18 o 0 -6 0 2134.81 3023.52 233.13 o 2 -6 0 2983.27 3459.36 146.63 o 4 -6 0 543.67 704.01 78.24 o 6 -6 0 537.07 625.36 92.24 o 8 -6 0 987.43 1199.31 142.56 o 10 -6 0 3449.35 3580.00 243.41 o 12 -6 0 701.61 681.10 124.28 o 14 -6 0 918.85 731.06 174.61 o 16 -6 0 3360.56 3035.42 390.94 o 18 -6 0 1523.68 1643.93 261.69 o 20 -6 0 1683.42 1384.69 242.04 o 1 -5 0 12390.79 13412.86 287.27 o 3 -5 0 10033.78 11306.93 251.88 o 5 -5 0 15783.01 16211.94 368.58 o 7 -5 0 6261.14 6201.44 198.95 o 9 -5 0 17508.79 16854.65 548.16 o 11 -5 0 343.40 383.81 89.00 o 13 -5 0 8003.61 7251.23 316.85 o 15 -5 0 283.72 319.20 134.71 o 17 -5 0 1136.15 1254.13 229.35 o 19 -5 0 884.82 888.37 192.01 o 21 -5 0 942.01 1012.72 210.50 o 23 -5 0 83.76 82.97 120.97 o 0 -4 0 26858.84 31621.60 715.29 o 2 -4 0 2179.35 2410.65 94.10 o 4 -4 0 3000.79 3305.47 146.27 o 6 -4 0 5989.23 6213.85 179.02 o 8 -4 0 12134.68 12287.85 322.84 o 10 -4 0 10300.31 10298.44 281.91 o 12 -4 0 276.74 197.16 56.12 o 14 -4 0 3440.32 3482.27 241.85 o 16 -4 0 8690.85 8348.40 336.41 o 18 -4 0 2652.11 2659.27 297.26 o 20 -4 0 2849.31 2736.72 322.63 o 22 -4 0 610.57 561.57 221.08 o 24 -4 0 2361.69 2258.27 445.71 o 1 -3 0 9618.85 10473.41 185.43 o 3 -3 0 9125.14 9487.16 217.32 o 5 -3 0 21443.32 22298.06 459.01 o 7 -3 0 10475.62 10337.63 273.27 o 9 -3 0 13511.52 13226.15 340.48 o 11 -3 0 2585.41 2463.67 126.98 o 13 -3 0 9470.61 9443.33 281.20 o 15 -3 0 6398.09 6286.17 226.79 o 17 -3 0 1390.67 1424.34 159.03 o 19 -3 0 1063.76 1082.05 148.18 o 21 -3 0 2179.41 2240.92 278.90 o 23 -3 0 2544.56 2783.39 516.43 o 25 -3 0 141.55 475.21 134.38 o 0 -2 0 138110.61 178440.61 3682.89 o 2 -2 0 2990.66 3491.84 81.63 o 4 -2 0 56958.85 64362.79 1218.21 o 6 -2 0 10552.58 9866.30 242.88 o 8 -2 0 19683.88 18891.83 441.43 o 10 -2 0 2918.94 2763.05 109.71 o 12 -2 0 1540.68 1563.05 179.37 o 14 -2 0 6968.29 6448.80 218.62 o 16 -2 0 6962.20 6267.31 251.89 o 18 -2 0 2024.27 2010.16 148.83 o 20 -2 0 1008.27 1122.57 151.82 o 22 -2 0 932.08 939.08 188.23 o 24 -2 0 1641.65 2043.55 375.62 o 26 -2 0 75.15 -115.44 115.44 o 1 -1 0 301.61 360.27 17.28 o 3 -1 0 699.38 666.64 53.47 o 5 -1 0 16538.42 16411.02 360.51 o 7 -1 0 14199.79 14170.97 342.44 o 9 -1 0 1284.99 1185.31 82.99 o 11 -1 0 10594.55 9820.32 254.83 o 13 -1 0 2491.52 2488.48 130.90 o 15 -1 0 10055.09 9530.41 278.76 o 17 -1 0 437.17 426.53 79.43 o 19 -1 0 3141.79 3604.07 204.91 o 21 -1 0 1868.55 2080.15 160.41 o 23 -1 0 5191.05 6023.63 284.98 o 25 -1 0 827.53 1101.47 179.42 o 4 0 0 27647.25 27066.67 576.09 o 6 0 0 44512.89 46572.07 984.46 o 8 0 0 43087.64 42488.50 912.89 o 10 0 0 86.97 62.50 30.35 o 12 0 0 4873.69 4447.74 152.51 o 14 0 0 4356.45 3924.62 150.23 o 16 0 0 4297.44 3958.91 161.63 o 18 0 0 1903.24 2189.40 149.96 o 20 0 0 1.55 67.88 53.26 o 22 0 0 1452.35 1549.58 137.72 o 24 0 0 33.75 187.03 55.03 o 1 1 0 302.60 372.39 49.82 o 3 1 0 414.32 418.56 35.23 o 5 1 0 15860.08 15845.08 358.92 o 7 1 0 16156.95 15407.14 340.88 o 9 1 0 1711.33 1790.95 93.82 o 11 1 0 9213.11 8722.41 243.11 o 13 1 0 2619.58 2647.32 127.56 o 15 1 0 9852.65 9112.23 268.31 o 17 1 0 650.47 640.75 82.46 o 19 1 0 3589.99 3818.88 177.62 o 21 1 0 1693.75 1797.42 139.99 o 23 1 0 4957.01 5375.37 320.71 o 25 1 0 1041.51 1365.38 193.42 o 2 2 0 3154.68 3637.09 215.94 o 4 2 0 58214.07 65198.00 1565.86 o 6 2 0 9970.81 9718.62 239.66 o 8 2 0 19340.20 18964.61 437.11 o 10 2 0 2073.12 1988.39 126.10 o 12 2 0 1620.04 1670.85 102.68 o 14 2 0 7162.59 6974.91 284.64 o 16 2 0 6202.84 6416.67 210.32 o 18 2 0 1615.50 1793.12 130.42 o 20 2 0 1118.59 1142.00 130.83 o 22 2 0 1051.91 1435.82 198.20 o 24 2 0 1599.37 1702.18 306.61 o 26 2 0 71.89 118.51 109.08 o 3 3 0 8687.23 8956.17 341.55 o 5 3 0 21247.70 22145.10 574.79 o 7 3 0 10748.69 10768.95 267.05 o 9 3 0 13643.04 13475.63 332.95 o 11 3 0 2240.59 2350.16 113.01 o 13 3 0 9256.88 9524.32 264.32 o 15 3 0 6524.48 6616.02 206.54 o 17 3 0 2137.87 2218.49 237.72 o 19 3 0 657.92 674.44 145.13 o 21 3 0 2243.35 2431.03 263.66 o 23 3 0 2862.13 2907.49 284.71 o 25 3 0 125.23 53.96 104.38 o 2 4 0 1915.29 2206.34 176.19 o 4 4 0 3074.95 3413.77 133.21 o 6 4 0 6723.54 6770.97 211.45 o 8 4 0 12113.02 11819.19 307.93 o 10 4 0 8821.85 9029.91 262.44 o 12 4 0 798.52 838.49 74.88 o 14 4 0 4475.37 4538.74 208.52 o 16 4 0 7682.58 7714.70 387.36 o 18 4 0 2147.48 1901.37 227.86 o 20 4 0 3042.85 3303.68 306.16 o 22 4 0 672.16 635.92 163.22 o 24 4 0 2219.37 2626.81 482.10 o 3 5 0 10177.27 11502.79 450.98 o 5 5 0 14147.27 14837.91 552.49 o 7 5 0 5338.04 5233.98 197.71 o 9 5 0 18433.91 18157.14 440.86 o 11 5 0 415.57 366.69 92.87 o 13 5 0 8139.47 8106.16 390.24 o 15 5 0 291.10 233.52 107.89 o 17 5 0 1521.64 1542.76 213.75 o 19 5 0 819.09 777.34 383.88 o 21 5 0 1047.10 1076.76 196.31 o 23 5 0 151.36 177.30 138.33 o 0 6 0 1836.96 2498.69 293.68 o 2 6 0 2989.86 3531.75 269.86 o 4 6 0 740.43 903.22 94.96 o 6 6 0 648.60 795.43 81.22 o 8 6 0 1017.32 994.78 125.05 o 10 6 0 3555.43 3833.54 225.11 o 12 6 0 960.23 1013.47 134.27 o 14 6 0 884.36 713.52 171.55 o 16 6 0 3230.33 3214.16 368.56 o 18 6 0 1448.14 1654.79 241.78 o 20 6 0 1676.36 1940.10 261.39 o 1 7 0 5848.19 7094.86 275.46 o 3 7 0 3525.94 3612.54 543.08 o 5 7 0 9443.11 10304.70 452.97 o 7 7 0 3290.35 3320.00 240.89 o 9 7 0 5217.53 5172.98 254.41 o 11 7 0 906.37 865.87 342.86 o 13 7 0 4409.03 4571.10 490.45 o 15 7 0 77.24 37.62 113.18 o 17 7 0 1234.15 1139.79 241.98 o 19 7 0 1333.39 1120.78 221.36 o 0 8 0 4178.16 5952.81 341.26 o 2 8 0 3482.03 3706.63 312.00 o 4 8 0 6316.82 7376.57 442.87 o 6 8 0 41.55 144.78 81.36 o 8 8 0 1221.10 1260.07 209.12 o 10 8 0 3262.30 3284.31 317.09 o 12 8 0 2548.01 2219.45 264.43 o 14 8 0 210.43 254.62 153.99 o 16 8 0 905.71 928.47 196.53 o 1 9 0 1247.64 1825.15 239.99 o 3 9 0 1055.19 1252.59 272.60 o 5 9 0 1252.54 1302.48 252.84 o 7 9 0 1568.66 1786.56 250.10 o 9 9 0 1561.92 1681.70 240.07 o 11 9 0 372.99 408.20 145.62 o 0 10 0 2202.25 2808.37 435.05 o 2 10 0 377.05 164.56 138.38 o 4 10 0 3775.46 4701.14 446.60 o -2 -10 1 237.06 -16.30 196.96 o 0 -10 1 970.05 915.12 309.55 o 2 -10 1 267.89 124.41 190.05 o -11 -9 1 2730.95 2307.63 312.94 o -9 -9 1 465.82 529.94 162.90 o -7 -9 1 2851.01 2602.13 288.56 o -5 -9 1 739.14 672.11 219.98 o -3 -9 1 4021.74 3920.78 360.21 o -1 -9 1 594.60 780.12 181.37 o 1 -9 1 2287.96 2158.02 245.99 o 3 -9 1 2441.23 2632.00 273.51 o 5 -9 1 1766.16 1653.66 225.83 o 7 -9 1 1046.00 940.05 149.87 o 9 -9 1 2919.29 2643.78 329.37 o 11 -9 1 1591.65 1209.12 326.66 o -16 -8 1 980.96 577.79 203.43 o -14 -8 1 1578.05 1541.34 254.27 o -12 -8 1 3219.17 2846.32 334.42 o -10 -8 1 277.56 452.60 186.58 o -8 -8 1 1489.53 1100.67 191.85 o -6 -8 1 2964.60 2653.20 235.25 o -4 -8 1 1990.35 1835.12 200.18 o -2 -8 1 2663.43 2348.67 181.39 o 0 -8 1 744.32 805.63 124.31 o 2 -8 1 3082.07 3558.15 300.26 o 4 -8 1 1152.18 1381.06 325.31 o 6 -8 1 1850.93 1795.00 198.14 o 8 -8 1 953.34 742.71 133.90 o 10 -8 1 1314.44 1150.18 225.66 o 12 -8 1 3681.02 3303.78 366.61 o 14 -8 1 1184.34 1222.99 229.47 o 16 -8 1 355.73 -95.89 226.75 o -19 -7 1 633.67 192.17 158.25 o -17 -7 1 2374.32 2167.60 308.02 o -15 -7 1 1842.87 1619.39 260.39 o -13 -7 1 11.54 -63.48 86.60 o -11 -7 1 1722.76 1701.95 292.06 o -9 -7 1 4168.10 4034.62 368.34 o -7 -7 1 5392.47 5275.25 237.68 o -5 -7 1 3985.95 4196.72 222.78 o -3 -7 1 5733.99 5663.69 239.51 o -1 -7 1 291.40 456.80 69.31 o 1 -7 1 2069.14 2090.79 127.28 o 3 -7 1 4392.75 4686.81 223.34 o 5 -7 1 3339.76 3069.58 191.93 o 7 -7 1 574.90 571.29 117.81 o 9 -7 1 6165.22 5837.31 304.26 o 11 -7 1 2757.19 2443.75 345.84 o 13 -7 1 3473.87 2852.99 324.60 o 15 -7 1 0.11 -66.12 89.84 o 17 -7 1 6449.44 6159.92 511.75 o 19 -7 1 577.05 617.36 190.80 o -20 -6 1 2472.43 2633.32 335.66 o -18 -6 1 595.38 317.43 150.11 o -16 -6 1 3959.27 3758.50 592.15 o -14 -6 1 1648.47 1626.27 251.26 o -12 -6 1 8187.66 7179.32 440.82 o -10 -6 1 2628.63 2821.45 218.50 o -8 -6 1 5656.43 5308.17 234.46 o -6 -6 1 7349.40 7347.94 261.52 o -4 -6 1 4008.96 4209.65 194.14 o -2 -6 1 13544.54 14343.97 352.31 o 0 -6 1 1343.63 1734.10 113.96 o 2 -6 1 12928.58 13641.65 308.16 o 4 -6 1 989.46 1178.65 117.26 o 6 -6 1 6651.15 6608.97 237.75 o 8 -6 1 1045.61 941.97 146.64 o 10 -6 1 2471.98 2369.61 308.47 o 12 -6 1 439.39 496.33 113.43 o 14 -6 1 1622.39 1355.46 168.05 o 16 -6 1 408.01 351.81 150.10 o 18 -6 1 185.25 -43.80 97.92 o 20 -6 1 299.10 166.14 119.96 o -23 -5 1 2961.55 3048.44 540.05 o -21 -5 1 1396.74 1399.24 243.79 o -19 -5 1 1197.11 1104.21 208.61 o -17 -5 1 3242.91 2864.42 322.35 o -15 -5 1 2800.18 2451.55 345.59 o -13 -5 1 2003.19 1766.34 229.54 o -11 -5 1 517.77 410.57 84.97 o -9 -5 1 1498.16 1454.27 141.47 o -7 -5 1 1760.87 1858.14 138.76 o -5 -5 1 1085.92 1155.92 103.60 o -3 -5 1 578.31 853.34 79.91 o -1 -5 1 1344.97 1631.39 92.75 o 1 -5 1 2622.98 3000.85 107.06 o 3 -5 1 6283.77 6822.33 173.76 o 5 -5 1 435.75 550.49 83.28 o 7 -5 1 1335.08 1420.24 117.37 o 9 -5 1 14152.67 13588.86 373.57 o 11 -5 1 3927.41 3462.51 277.33 o 13 -5 1 7440.19 7088.36 330.46 o 15 -5 1 595.40 824.73 136.22 o 17 -5 1 8528.81 9088.67 395.66 o 19 -5 1 442.73 360.39 142.94 o 21 -5 1 3936.64 3914.09 406.05 o 23 -5 1 620.72 658.39 266.83 o -24 -4 1 228.34 344.85 140.87 o -22 -4 1 1870.55 1592.92 262.91 o -20 -4 1 3860.37 3668.77 373.75 o -18 -4 1 280.15 308.60 138.82 o -16 -4 1 4780.29 4204.37 626.04 o -14 -4 1 4620.15 4380.38 233.06 o -12 -4 1 10012.76 9370.82 324.87 o -10 -4 1 2831.89 2648.62 168.93 o -8 -4 1 5780.98 5775.58 199.49 o -6 -4 1 12575.71 12534.93 344.86 o -4 -4 1 8522.70 8743.71 227.12 o -2 -4 1 17442.56 19548.61 379.26 o 0 -4 1 3204.80 3635.96 99.85 o 2 -4 1 28660.77 31897.71 551.61 o 4 -4 1 347.18 496.25 72.65 o 6 -4 1 12917.30 12625.05 332.63 o 8 -4 1 3804.27 3780.52 157.29 o 10 -4 1 1704.83 1653.42 123.19 o 12 -4 1 2586.01 2439.84 171.38 o 14 -4 1 7477.02 6997.92 247.52 o 16 -4 1 3335.47 3438.30 254.85 o 18 -4 1 197.11 147.62 98.12 o 20 -4 1 464.04 278.27 151.26 o 22 -4 1 1974.60 2163.58 285.39 o 24 -4 1 685.80 697.03 170.31 o -25 -3 1 1279.25 1364.34 227.98 o -23 -3 1 4096.25 4562.14 406.11 o -21 -3 1 2119.41 2459.75 307.59 o -19 -3 1 376.43 437.47 156.25 o -17 -3 1 5094.77 5246.39 350.90 o -15 -3 1 11308.93 10880.24 396.00 o -13 -3 1 2456.27 2506.46 183.06 o -11 -3 1 9862.98 9311.46 322.63 o -9 -3 1 906.48 824.87 87.38 o -7 -3 1 16582.27 15470.33 397.64 o -5 -3 1 1181.33 1361.77 118.63 o -3 -3 1 1805.11 1811.02 89.20 o -1 -3 1 7597.07 8440.86 178.44 o 1 -3 1 16115.30 18186.42 319.52 o 3 -3 1 9961.12 10906.06 295.90 o 5 -3 1 810.76 898.75 75.33 o 7 -3 1 26919.20 26913.21 640.23 o 9 -3 1 24372.30 23104.54 536.98 o 11 -3 1 5168.31 4818.92 227.10 o 13 -3 1 6464.09 6044.32 221.61 o 15 -3 1 2057.07 1980.37 148.70 o 17 -3 1 7171.41 7122.83 345.92 o 19 -3 1 2.51 29.74 75.12 o 21 -3 1 2723.18 2480.94 226.34 o 23 -3 1 480.89 665.28 164.55 o 25 -3 1 2530.88 2727.71 623.29 o -26 -2 1 1160.74 1208.23 288.87 o -24 -2 1 127.05 161.22 126.46 o -22 -2 1 6054.30 5912.71 410.26 o -20 -2 1 2251.42 2518.60 276.24 o -18 -2 1 4474.13 4474.49 190.99 o -16 -2 1 1257.51 1160.50 104.57 o -14 -2 1 5993.37 5695.01 198.13 o -12 -2 1 6197.20 5703.97 178.46 o -10 -2 1 2135.03 1850.74 156.23 o -8 -2 1 2888.45 2861.65 125.07 o -6 -2 1 1748.56 1702.84 112.86 o -4 -2 1 1705.16 1504.14 62.22 o -2 -2 1 39463.87 46590.07 882.16 o 0 -2 1 9027.39 10940.68 199.15 o 2 -2 1 5764.72 6377.29 148.51 o 4 -2 1 21026.87 22051.38 477.60 o 6 -2 1 8644.12 8821.35 233.50 o 8 -2 1 9325.38 8147.84 224.11 o 10 -2 1 3070.33 2858.51 125.60 o 12 -2 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