data_2019590 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.7900 _cell_length_b 7.7306 _cell_length_c 24.5625 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7679 _cod_data_source_file yp3068Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.21 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 2 0 0 20646.80 20026.65 900.75 o 4 0 0 2219.66 2534.33 415.68 o 6 0 0 5600.05 6227.67 925.65 o 1 1 0 49.46 67.21 36.18 o 2 1 0 28640.87 28819.43 751.27 o 3 1 0 7919.04 7986.49 251.68 o 4 1 0 23094.84 22953.71 838.90 o 5 1 0 844.73 1062.28 165.52 o 6 1 0 1410.30 1102.58 192.82 o 0 2 0 32676.40 31928.58 1388.13 o 1 2 0 22570.73 22757.35 595.80 o 2 2 0 13805.45 13366.22 403.79 o 3 2 0 3845.14 3809.64 177.79 o 4 2 0 1297.58 1136.08 118.08 o 5 2 0 4013.87 3831.25 303.41 o 6 2 0 2514.04 2063.70 243.06 o 1 3 0 16463.59 16693.47 461.15 o 2 3 0 7110.02 6984.26 228.05 o 3 3 0 23392.72 22736.89 708.93 o 4 3 0 2400.52 2460.58 167.53 o 5 3 0 5721.39 5165.10 322.17 o 0 4 0 27.52 113.42 99.93 o 1 4 0 40892.60 39149.22 1130.93 o 2 4 0 474.97 569.52 67.81 o 3 4 0 1253.34 1264.55 118.12 o 4 4 0 300.65 202.86 88.12 o 5 4 0 3283.26 3199.13 303.71 o 1 5 0 2896.40 2877.84 172.10 o 2 5 0 1774.81 1646.40 131.55 o 3 5 0 17479.01 17556.80 593.56 o 4 5 0 3363.99 3681.20 219.42 o 5 5 0 5612.94 5335.19 442.24 o 0 6 0 15357.89 14253.68 790.31 o 1 6 0 13971.54 13083.37 694.60 o 2 6 0 5322.02 5662.27 495.28 o 3 6 0 207.78 239.58 155.26 o 4 6 0 471.37 381.86 172.76 o 5 6 0 1307.59 319.76 340.78 o 1 7 0 265.05 386.21 109.73 o 2 7 0 12941.95 13051.62 1237.49 o 3 7 0 320.92 256.97 360.47 o 4 7 0 6204.70 5639.34 942.24 o 0 8 0 16816.79 16069.51 926.51 o 1 8 0 120.43 272.80 201.17 o 2 8 0 5029.31 4947.71 428.36 o 3 8 0 24.42 212.22 171.24 o 1 9 0 320.49 383.10 178.80 o 2 9 0 4843.05 5045.89 517.47 o 0 10 0 3789.48 3160.67 853.26 o 1 0 1 54386.99 53765.23 1347.45 o 2 0 1 7458.95 7722.48 227.78 o 3 0 1 2668.76 2771.57 119.89 o 4 0 1 1217.39 1559.47 191.59 o 5 0 1 7718.65 7444.55 386.01 o 6 0 1 74.22 194.58 139.01 o -6 1 1 470.54 172.00 163.90 o -5 1 1 6267.36 6105.54 345.78 o -4 1 1 3040.02 2896.95 213.87 o -3 1 1 22422.82 22225.77 612.37 o -2 1 1 14303.83 14262.25 386.18 o -1 1 1 6980.53 7076.61 190.86 o 0 1 1 1951.01 1802.02 275.12 o 1 1 1 5399.73 5546.50 232.84 o 2 1 1 13552.54 13792.86 383.36 o 3 1 1 23543.38 22828.93 612.01 o 4 1 1 3138.77 3317.60 179.58 o 5 1 1 6065.07 6567.30 526.87 o 6 1 1 487.87 365.59 161.93 o -6 2 1 3213.65 3010.04 281.74 o -5 2 1 2469.49 2791.77 228.63 o -4 2 1 661.59 619.65 99.87 o -3 2 1 666.76 684.40 83.05 o -2 2 1 12734.47 12863.79 341.03 o -1 2 1 22130.04 22165.87 596.86 o 0 2 1 50749.06 49322.73 1510.81 o 1 2 1 19212.64 19384.58 602.64 o 2 2 1 10919.41 10761.50 377.28 o 3 2 1 1156.61 1201.37 98.54 o 4 2 1 601.38 627.34 98.54 o 5 2 1 2034.94 1962.12 203.53 o 6 2 1 3247.15 3138.37 283.66 o -5 3 1 907.06 953.40 164.84 o -4 3 1 17149.06 16859.81 567.01 o -3 3 1 2773.51 2784.32 158.70 o -2 3 1 22379.99 21310.40 605.94 o -1 3 1 1093.50 1184.73 71.63 o 0 3 1 1696.64 1763.34 99.37 o 1 3 1 1414.57 1418.38 70.86 o 2 3 1 23811.07 23060.61 606.20 o 3 3 1 2707.59 2782.08 158.66 o 4 3 1 16976.87 16514.53 564.39 o 5 3 1 967.78 891.15 162.37 o -5 4 1 219.13 169.06 124.50 o -4 4 1 1528.01 1562.19 142.54 o -3 4 1 553.42 662.05 97.43 o -2 4 1 13311.75 13569.70 402.68 o -1 4 1 697.41 729.00 69.02 o 0 4 1 46722.50 43494.50 1708.47 o 1 4 1 819.11 891.14 67.40 o 2 4 1 12863.47 13181.63 395.27 o 3 4 1 408.21 340.17 83.30 o 4 4 1 1805.34 1874.51 151.84 o 5 4 1 201.00 234.39 157.32 o -5 5 1 1537.77 1093.28 223.98 o -4 5 1 9578.30 9446.96 394.46 o -3 5 1 4736.76 4708.91 247.11 o -2 5 1 13160.36 13372.24 459.56 o -1 5 1 2865.65 2504.26 177.85 o 0 5 1 47.72 82.72 62.63 o 1 5 1 2394.83 2397.16 173.62 o 2 5 1 12904.19 12494.40 448.88 o 3 5 1 5642.38 5812.30 255.75 o 4 5 1 9554.02 10133.08 452.84 o 5 5 1 1571.99 1634.50 280.98 o -5 6 1 2140.04 1387.96 417.83 o -4 6 1 563.08 341.09 159.72 o -3 6 1 1137.26 1236.75 158.85 o -2 6 1 3198.31 3468.33 352.62 o -1 6 1 19255.76 18520.20 923.19 o 0 6 1 18012.62 16659.59 630.41 o 1 6 1 18313.27 16988.52 940.63 o 2 6 1 3606.91 4241.43 759.81 o 3 6 1 1050.96 635.10 180.02 o 4 6 1 665.90 818.61 200.56 o 5 6 1 2270.35 2140.41 463.64 o -4 7 1 619.13 632.59 376.16 o -3 7 1 13631.24 13083.86 1549.50 o -2 7 1 544.51 781.99 488.68 o -1 7 1 3623.09 3854.60 367.01 o 0 7 1 422.26 236.73 99.98 o 1 7 1 3165.16 2905.23 225.85 o 2 7 1 612.42 623.12 145.46 o 3 7 1 13927.29 13641.83 596.48 o 4 7 1 775.12 746.29 191.85 o -3 8 1 583.34 327.66 281.26 o -2 8 1 160.97 198.35 158.35 o -1 8 1 10174.35 9811.64 592.86 o 0 8 1 444.63 448.81 167.15 o 1 8 1 10410.05 10230.38 602.79 o 2 8 1 169.95 39.49 161.07 o 3 8 1 475.26 680.99 218.25 o -2 9 1 2140.45 1923.16 329.65 o -1 9 1 1726.53 1900.14 276.79 o 0 9 1 351.45 378.37 136.13 o 1 9 1 1969.86 1822.67 272.14 o 2 9 1 1799.26 1106.33 494.42 o 0 10 1 6533.79 7073.74 530.83 o 1 0 2 9691.56 10248.45 275.62 o 2 0 2 13576.06 13228.59 364.69 o 3 0 2 4283.14 4344.70 168.56 o 4 0 2 1868.37 1993.07 174.80 o 5 0 2 608.35 421.69 136.97 o 6 0 2 5748.55 6367.71 390.09 o -6 1 2 1131.48 986.81 195.64 o -5 1 2 1088.62 987.81 161.70 o -4 1 2 21303.41 21236.15 779.89 o -3 1 2 6407.26 6435.99 216.74 o -2 1 2 28291.29 27676.14 765.38 o -1 1 2 7234.82 7472.06 216.15 o 0 1 2 32.53 25.82 24.24 o 2 1 2 25376.28 25897.63 779.74 o 3 1 2 6638.49 6622.70 250.97 o 4 1 2 21617.10 20814.83 671.91 o 5 1 2 1126.75 1115.83 161.00 o 6 1 2 1181.88 1052.49 302.75 o -6 2 2 2880.85 2980.30 278.86 o -5 2 2 3631.46 3676.21 343.42 o -4 2 2 1639.50 1726.47 144.98 o -3 2 2 1538.69 1514.43 115.40 o -2 2 2 13352.46 13797.58 386.27 o -1 2 2 13950.93 14113.15 630.78 o 0 2 2 25743.71 22590.71 1520.67 o 1 2 2 17688.03 17884.66 418.06 o 2 2 2 13097.90 13304.33 546.47 o 3 2 2 2190.34 2247.76 128.56 o 4 2 2 1782.05 2074.81 145.87 o 5 2 2 3110.96 3197.83 248.76 o 6 2 2 3047.97 2797.39 276.27 o -5 3 2 5305.90 5399.84 325.96 o -4 3 2 1630.42 1701.41 144.90 o -3 3 2 23125.24 22628.17 699.59 o -2 3 2 3138.34 3079.59 159.73 o -1 3 2 22288.06 22258.43 558.28 o 0 3 2 5364.51 5166.84 198.10 o 1 3 2 19426.24 18674.22 545.18 o 2 3 2 3969.41 3980.53 141.87 o 3 3 2 22986.70 21747.37 777.48 o 4 3 2 2022.18 2041.99 150.75 o 5 3 2 4679.69 4927.32 315.61 o -5 4 2 4439.18 4728.97 309.71 o -4 4 2 1270.42 1452.03 138.28 o -3 4 2 533.33 473.37 109.80 o -2 4 2 4041.08 4299.85 175.07 o -1 4 2 39756.46 37921.57 1382.07 o 0 4 2 676.21 705.77 75.31 o 1 4 2 40828.05 38899.28 1445.78 o 2 4 2 4061.24 3935.88 207.25 o 3 4 2 741.57 776.08 100.52 o 4 4 2 1039.63 1127.35 146.11 o 5 4 2 4458.47 4142.19 248.49 o -5 5 2 3868.60 3883.69 300.47 o -4 5 2 2574.15 2569.88 268.88 o -3 5 2 18002.22 18347.38 609.43 o -2 5 2 1902.23 1972.43 236.74 o -1 5 2 4003.58 3712.52 189.00 o 0 5 2 4747.75 4639.13 210.96 o 1 5 2 3467.44 3563.48 224.03 o 2 5 2 2298.27 2461.01 169.55 o 3 5 2 17375.62 17166.69 674.69 o 4 5 2 2660.18 2520.80 215.48 o 5 5 2 3865.40 4038.03 246.55 o -4 6 2 749.47 870.13 200.06 o -3 6 2 1139.30 1002.64 271.50 o -2 6 2 5114.70 5115.00 375.60 o -1 6 2 7740.61 8107.66 634.90 o 0 6 2 17372.78 16325.75 753.35 o 1 6 2 7163.22 6909.34 298.29 o 2 6 2 3958.87 4125.75 518.60 o 3 6 2 1536.94 1752.17 188.08 o 4 6 2 796.05 1143.73 173.69 o -4 7 2 6292.13 5557.29 965.53 o -3 7 2 599.86 707.70 339.27 o -2 7 2 10957.38 9432.08 1254.42 o -1 7 2 2258.27 2412.56 262.34 o 0 7 2 678.67 728.29 130.26 o 1 7 2 2368.09 2479.41 221.28 o 2 7 2 10216.23 10021.84 650.98 o 3 7 2 566.81 733.03 158.30 o 4 7 2 6466.86 5970.39 375.09 o -3 8 2 868.87 397.52 388.30 o -2 8 2 5318.37 5275.16 1028.76 o -1 8 2 732.30 394.79 174.51 o 0 8 2 10063.86 10150.99 763.16 o 1 8 2 702.94 746.99 207.33 o 2 8 2 5109.69 4951.11 430.56 o 3 8 2 1011.52 644.59 230.35 o -2 9 2 4360.47 4422.32 487.59 o -1 9 2 1113.42 959.56 234.96 o 0 9 2 169.08 333.55 130.22 o 1 9 2 1131.98 1356.81 262.45 o 2 9 2 4418.00 4933.98 617.68 o 0 10 2 2110.02 1840.66 296.22 o 1 0 3 39079.43 36879.93 928.07 o 2 0 3 15565.30 15770.13 529.68 o 3 0 3 440.67 566.17 73.54 o 4 0 3 4805.98 4933.42 271.44 o 5 0 3 5306.92 5098.68 309.90 o 6 0 3 117.14 198.82 141.44 o -6 1 3 1810.78 1402.04 227.07 o -5 1 3 5114.37 5199.67 308.75 o -4 1 3 2591.98 2665.13 201.60 o -3 1 3 27367.02 27076.70 811.85 o -2 1 3 14116.16 14064.95 408.03 o -1 1 3 33876.58 33414.60 909.60 o 0 1 3 10172.99 8590.17 634.76 o 1 1 3 30065.34 30770.46 900.83 o 2 1 3 16174.60 15944.03 460.48 o 3 1 3 29310.12 29057.55 840.26 o 4 1 3 2920.79 2860.33 168.13 o 5 1 3 4729.27 4443.31 295.50 o 6 1 3 1934.20 2016.60 234.83 o -6 2 3 3106.20 3031.51 284.12 o -5 2 3 3303.37 3136.41 245.35 o -4 2 3 2639.82 2685.26 169.92 o -3 2 3 3740.81 3687.54 174.48 o -2 2 3 15643.36 15466.27 415.79 o -1 2 3 30107.86 29713.54 806.76 o 1 2 3 27740.55 27593.06 687.12 o 2 2 3 13610.23 13880.93 455.19 o 3 2 3 3511.01 3527.14 172.84 o 4 2 3 2836.67 2816.84 170.68 o 5 2 3 2830.64 2839.73 237.57 o 6 2 3 3310.75 2914.36 421.57 o -5 3 3 1524.67 1497.35 190.87 o -4 3 3 15087.32 13999.33 579.35 o -3 3 3 2772.56 2721.93 201.80 o -2 3 3 19253.07 19483.64 537.16 o -1 3 3 11429.78 11591.50 355.84 o 0 3 3 12300.64 12490.40 500.17 o 1 3 3 13360.16 13649.98 362.43 o 2 3 3 18994.87 18747.42 588.14 o 3 3 3 3287.75 3323.07 184.56 o 4 3 3 15351.66 14522.83 500.18 o 5 3 3 1573.49 1428.36 228.42 o -5 4 3 887.24 928.87 167.85 o -4 4 3 571.84 400.09 123.68 o -3 4 3 6086.39 5721.94 258.37 o -2 4 3 13299.60 12980.86 452.57 o -1 4 3 1733.68 1679.49 98.69 o 0 4 3 25538.98 23680.96 651.83 o 1 4 3 2191.51 2276.21 104.41 o 2 4 3 13727.48 13855.29 446.91 o 3 4 3 5789.45 5979.02 253.52 o 4 4 3 972.74 1064.23 118.05 o 5 4 3 949.50 943.13 135.26 o -5 5 3 1361.05 1479.96 203.14 o -4 5 3 7739.23 7668.94 385.95 o -3 5 3 4089.41 4296.99 272.53 o -2 5 3 12130.70 12258.17 527.26 o -1 5 3 6444.09 6037.26 408.59 o 0 5 3 299.18 301.75 72.18 o 1 5 3 5804.65 5729.47 257.97 o 2 5 3 12928.30 12526.20 432.31 o 3 5 3 4992.04 5154.57 237.95 o 4 5 3 7160.88 6668.67 309.32 o 5 5 3 1339.78 1380.87 205.77 o -4 6 3 1505.38 1593.26 236.14 o -3 6 3 1716.02 1656.26 223.11 o -2 6 3 4870.64 4866.09 792.82 o -1 6 3 12332.96 12333.93 603.58 o 0 6 3 7503.76 7419.01 349.40 o 1 6 3 10254.35 9447.64 450.51 o 2 6 3 5163.33 4903.43 289.08 o 3 6 3 1711.21 1764.86 193.23 o 4 6 3 1322.48 1392.36 188.61 o -4 7 3 1492.65 1082.32 573.64 o -3 7 3 9986.49 7820.02 823.28 o -2 7 3 1781.62 1488.01 616.20 o -1 7 3 3567.21 3262.42 297.68 o 0 7 3 5312.90 5473.75 539.33 o 1 7 3 3589.63 3397.88 251.10 o 2 7 3 1887.48 1622.97 196.88 o 3 7 3 10545.50 11060.50 505.94 o 4 7 3 1362.91 1358.03 286.17 o -3 8 3 114.44 -150.75 302.26 o -2 8 3 542.99 503.26 537.34 o -1 8 3 10339.22 10169.88 658.77 o 0 8 3 267.33 206.06 112.02 o 1 8 3 9984.95 9680.59 589.55 o 2 8 3 440.64 333.08 134.20 o 3 8 3 138.31 33.70 134.54 o -2 9 3 1529.45 2134.27 530.21 o -1 9 3 2051.88 2251.84 293.30 o 0 9 3 1630.19 1950.65 258.90 o 1 9 3 2224.50 2290.60 303.81 o 2 9 3 1519.34 1765.93 348.05 o 0 10 3 4733.71 4156.52 668.00 o 0 0 4 24831.12 20703.40 2909.99 o 1 0 4 5538.01 5596.68 164.94 o 2 0 4 7649.33 7617.10 228.98 o 3 0 4 12693.09 12927.51 376.05 o 4 0 4 502.68 538.56 126.39 o 5 0 4 2064.32 1915.61 197.52 o 6 0 4 5196.13 5125.42 352.21 o -6 1 4 558.65 489.49 162.15 o -5 1 4 1630.92 1636.66 189.30 o -4 1 4 10259.50 9830.17 437.25 o -3 1 4 3192.79 3243.78 159.33 o -2 1 4 19764.76 19607.04 585.15 o -1 1 4 25370.82 24719.53 662.44 o 1 1 4 26524.21 26695.25 731.32 o 2 1 4 19329.42 19374.72 524.39 o 3 1 4 3106.13 3212.79 142.73 o 4 1 4 10473.11 10194.67 371.17 o 5 1 4 1316.59 1345.11 217.39 o 6 1 4 695.33 787.68 175.31 o -6 2 4 2167.16 1989.39 296.98 o -5 2 4 3352.79 3180.03 250.75 o -4 2 4 3583.84 3474.16 235.27 o -3 2 4 4710.56 4651.88 206.70 o -2 2 4 9629.34 9428.76 296.88 o -1 2 4 20960.25 20732.22 599.80 o 0 2 4 11885.13 10546.33 389.02 o 1 2 4 21048.79 20533.42 607.03 o 2 2 4 7653.81 7596.27 253.55 o 3 2 4 5005.32 5262.81 295.32 o 4 2 4 3703.74 3789.80 175.36 o 5 2 4 2957.52 3170.24 246.57 o 6 2 4 2042.19 2310.11 245.53 o -5 3 4 3700.52 3650.10 277.64 o -4 3 4 1117.59 1122.06 153.68 o -3 3 4 16907.88 16632.04 622.46 o -2 3 4 7789.73 7557.30 278.72 o -1 3 4 12802.61 12578.07 375.19 o 0 3 4 23237.77 21831.80 650.24 o 1 3 4 11308.24 11189.64 338.59 o 2 3 4 7344.10 7212.38 239.55 o 3 3 4 16532.89 16234.76 479.85 o 4 3 4 1068.27 1322.42 122.41 o 5 3 4 3888.43 3866.46 272.39 o -5 4 4 3298.85 3080.03 259.48 o -4 4 4 6521.01 6597.15 354.23 o -3 4 4 961.07 1325.66 240.74 o -2 4 4 8085.03 7840.64 346.00 o -1 4 4 21676.78 21045.40 630.09 o 0 4 4 893.54 948.43 89.16 o 1 4 4 21632.90 20905.38 583.00 o 2 4 4 9409.16 9403.23 286.17 o 3 4 4 1362.61 1472.04 109.27 o 4 4 4 6732.31 6687.02 261.57 o 5 4 4 3230.79 3092.00 213.28 o -5 5 4 2146.16 2217.12 237.01 o -4 5 4 2509.38 2258.34 216.16 o -3 5 4 11110.39 10982.85 482.02 o -2 5 4 8242.80 8241.12 340.29 o -1 5 4 4289.93 4001.54 232.20 o 0 5 4 8503.82 8407.15 318.09 o 1 5 4 4318.71 4238.37 236.70 o 2 5 4 8760.31 8760.52 326.98 o 3 5 4 10852.65 10639.98 400.34 o 4 5 4 2928.27 3053.92 209.21 o 5 5 4 2283.29 2246.79 349.04 o -4 6 4 1910.68 1745.09 278.35 o -3 6 4 3643.27 3601.32 314.04 o -2 6 4 3278.45 2944.17 477.51 o -1 6 4 6205.65 5921.15 455.95 o 0 6 4 13261.13 13701.90 479.83 o 1 6 4 7296.30 7308.14 367.16 o 2 6 4 3356.17 3125.25 226.06 o 3 6 4 3497.01 3439.56 248.64 o 4 6 4 1913.46 2312.92 222.33 o -4 7 4 4383.25 3776.37 616.85 o -3 7 4 610.07 -3.98 304.00 o -2 7 4 6649.93 5639.84 986.47 o -1 7 4 8221.65 7888.06 510.28 o 0 7 4 695.26 810.32 140.93 o 1 7 4 8995.67 9794.90 441.54 o 2 7 4 6578.79 6035.27 390.57 o 3 7 4 674.38 514.12 216.31 o 4 7 4 4787.80 4817.65 332.23 o -3 8 4 3855.95 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