data_2241512 _cell_angle_alpha 90.000 _cell_angle_beta 95.713 _cell_angle_gamma 90.000 _cell_length_a 54.1771 _cell_length_b 13.6929 _cell_length_c 21.9343 _exptl_crystal_F_000 7072.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file fk2093Isup2.hkl _cod_data_source_block I _shelx_title ' 131alb in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 925.16 _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 0 649.94 4.80 13.57 o 4 0 0 99377.10 79574.55 9090.34 o 6 0 0 6295.08 5904.41 260.34 o 8 0 0 819197.00 837376.00 23418.27 o 10 0 0 541.61 859.36 95.99 o 12 0 0 77627.34 82245.75 2417.10 o 14 0 0 4884.87 6329.33 384.97 o 16 0 0 77272.25 72004.07 2163.95 o 18 0 0 137149.66 137791.02 4029.74 o 20 0 0 1629.11 1810.16 201.37 o 22 0 0 49852.83 45399.47 1477.40 o 24 0 0 54953.60 57845.05 1839.15 o 26 0 0 4393.27 4139.52 335.89 o 28 0 0 124235.64 122704.05 3704.43 o 30 0 0 3744.84 3888.93 389.12 o 32 0 0 1045.89 1446.38 256.10 o 34 0 0 2731.45 2496.38 318.65 o 36 0 0 41722.45 33916.56 1293.03 o 38 0 0 8.20 940.00 326.16 o 40 0 0 11859.09 11941.51 1579.13 o 42 0 0 5266.97 4844.14 689.90 o 44 0 0 13650.55 12115.51 972.49 o 46 0 0 1413.21 1689.89 543.04 o 48 0 0 10618.31 10632.16 957.43 o 50 0 0 567.68 1060.62 889.72 o 52 0 0 7674.21 8391.73 927.56 o 54 0 0 27.84 1394.97 551.31 o 56 0 0 4192.83 4627.18 951.97 o 58 0 0 28.22 557.52 629.81 o 60 0 0 10747.03 11019.09 1409.62 o 62 0 0 4.67 1326.79 703.04 o 64 0 0 60.81 -79.67 717.64 o 66 0 0 4.01 422.49 712.85 o 1 1 0 11985.82 11244.78 360.91 o 3 1 0 21989.25 22273.78 511.88 o 5 1 0 5089.41 3786.14 138.32 o 7 1 0 8932.39 8943.07 290.71 o 9 1 0 13120.08 19534.79 488.07 o 11 1 0 3748.36 6503.78 337.24 o 13 1 0 422744.91 428899.69 9132.79 o 15 1 0 43541.46 42783.64 949.05 o 17 1 0 34820.66 33427.02 774.43 o 19 1 0 5524.92 4986.43 350.60 o 21 1 0 34217.67 31958.69 769.58 o 23 1 0 503.41 849.97 114.74 o 25 1 0 282.59 1363.07 148.55 o 27 1 0 14026.67 14703.04 492.32 o 29 1 0 2558.21 3293.84 225.46 o 31 1 0 35396.00 34689.39 879.31 o 33 1 0 17309.07 18466.23 640.02 o 35 1 0 10.83 401.30 164.21 o 37 1 0 3.09 365.21 185.05 o 39 1 0 3844.39 4218.27 342.44 o 41 1 0 652.07 768.93 326.80 o 43 1 0 69.44 541.13 248.51 o 45 1 0 11.92 133.10 264.27 o 47 1 0 12417.91 11362.37 705.11 o 49 1 0 349.88 502.43 294.54 o 51 1 0 1891.85 2346.01 395.87 o 53 1 0 65.23 -14.30 327.96 o 55 1 0 162.82 379.12 384.13 o 57 1 0 155.50 1004.69 397.04 o 59 1 0 1607.36 1776.53 523.87 o 61 1 0 75.07 -88.47 494.28 o 63 1 0 31.15 1088.46 495.48 o 65 1 0 46.86 1196.73 581.55 o 67 1 0 1.62 1620.70 611.76 o 0 2 0 275700.09 278267.25 7875.35 o 2 2 0 6226.71 5391.06 177.87 o 4 2 0 1800.29 2018.84 106.75 o 6 2 0 26460.42 32155.67 709.02 o 8 2 0 493.53 850.00 100.63 o 10 2 0 45135.76 46746.45 1013.71 o 12 2 0 25036.72 26331.76 666.94 o 14 2 0 10841.47 11891.43 393.23 o 16 2 0 60823.84 57271.73 1350.26 o 18 2 0 1199.10 1128.95 129.88 o 20 2 0 9712.12 10148.65 410.61 o 22 2 0 5255.43 5552.12 309.60 o 24 2 0 79319.11 75209.86 1784.48 o 26 2 0 11209.24 13073.21 526.32 o 28 2 0 3834.80 3872.30 217.60 o 30 2 0 964.21 1700.61 238.79 o 32 2 0 38847.05 35918.97 1002.62 o 34 2 0 7067.76 6610.59 409.34 o 36 2 0 20931.48 20184.96 752.62 o 38 2 0 522.42 1330.27 261.11 o 40 2 0 21473.88 20893.80 917.52 o 42 2 0 1824.36 1891.98 284.78 o 44 2 0 7906.48 7125.04 571.36 o 46 2 0 711.62 1158.17 303.48 o 48 2 0 4933.51 4437.93 502.71 o 50 2 0 1420.23 1333.07 397.27 o 52 2 0 3410.01 3462.66 519.14 o 54 2 0 63.68 30.63 471.84 o 56 2 0 1080.80 1492.61 431.54 o 58 2 0 295.01 480.41 505.68 o 60 2 0 4833.15 4814.59 599.37 o 62 2 0 25.74 -184.70 465.99 o 64 2 0 15.05 -294.19 653.62 o 66 2 0 27.78 1933.47 614.21 o 1 3 0 25770.59 27020.31 628.23 o 3 3 0 23609.32 25783.78 604.07 o 5 3 0 9339.88 9640.69 293.94 o 7 3 0 80970.30 85411.86 1791.11 o 9 3 0 162265.50 161138.33 3290.73 o 11 3 0 8497.74 9163.36 299.86 o 13 3 0 3631.17 4836.38 209.68 o 15 3 0 1343.30 1756.90 150.94 o 17 3 0 267.02 297.66 97.49 o 19 3 0 7897.84 7617.18 359.03 o 21 3 0 863.39 1482.98 163.70 o 23 3 0 48750.85 47855.69 1220.82 o 25 3 0 3473.53 6186.40 358.05 o 27 3 0 71195.16 70201.27 1721.17 o 29 3 0 212.14 477.15 170.08 o 31 3 0 176.53 555.79 180.89 o 33 3 0 47423.67 43609.31 1189.28 o 35 3 0 25523.67 25922.07 886.38 o 37 3 0 16109.85 16683.00 1237.68 o 39 3 0 1957.91 2185.37 292.98 o 41 3 0 10689.52 10345.91 570.45 o 43 3 0 3230.78 4188.60 388.29 o 45 3 0 325.58 453.60 290.68 o 47 3 0 14674.34 13824.80 897.36 o 49 3 0 6382.77 7071.29 650.24 o 51 3 0 847.39 1496.46 398.11 o 53 3 0 2765.56 3518.28 517.03 o 55 3 0 495.79 1053.05 420.72 o 57 3 0 2464.69 3609.24 548.40 o 59 3 0 2364.28 2657.43 739.73 o 61 3 0 523.27 1375.74 484.16 o 63 3 0 55.92 703.58 517.76 o 65 3 0 667.04 1147.50 844.71 o 0 4 0 1026.44 1324.33 227.21 o 2 4 0 780.75 1788.85 154.15 o 4 4 0 111537.32 114258.25 2388.93 o 6 4 0 110256.71 116612.68 2440.16 o 8 4 0 61930.49 61971.55 1358.91 o 10 4 0 1201.89 1752.28 140.31 o 12 4 0 15053.24 14331.10 436.59 o 14 4 0 11731.09 11876.91 405.79 o 16 4 0 73440.20 70101.46 1549.98 o 18 4 0 20763.17 22156.11 601.89 o 20 4 0 1631.76 2075.04 198.59 o 22 4 0 32002.14 32679.05 902.38 o 24 4 0 11521.42 9925.79 471.98 o 26 4 0 5571.72 5278.85 376.02 o 28 4 0 11638.74 14881.98 692.80 o 30 4 0 2268.58 2687.57 375.66 o 32 4 0 5056.70 6048.48 405.14 o 34 4 0 975.93 1191.11 250.20 o 36 4 0 6101.59 5716.00 411.14 o 38 4 0 6255.24 6792.36 461.04 o 40 4 0 1092.23 1499.36 259.94 o 42 4 0 2881.66 3068.08 383.00 o 44 4 0 15755.50 14472.17 809.03 o 46 4 0 1411.26 2222.55 394.28 o 48 4 0 1359.15 1497.49 411.98 o 50 4 0 2391.93 1929.76 422.15 o 52 4 0 60.81 377.37 373.91 o 54 4 0 2908.69 2486.38 474.83 o 56 4 0 11.50 815.92 453.84 o 58 4 0 141.13 1022.64 442.45 o 60 4 0 554.72 1623.88 500.54 o 62 4 0 209.81 389.62 465.29 o 64 4 0 4.36 1680.19 510.69 o 1 5 0 844.35 918.54 163.24 o 3 5 0 540.40 568.38 102.92 o 5 5 0 19728.59 17521.45 516.67 o 7 5 0 46162.72 44881.82 1048.93 o 9 5 0 147697.92 157949.28 3294.84 o 11 5 0 460.55 737.63 120.73 o 13 5 0 35396.17 36387.31 889.84 o 15 5 0 88.73 342.73 114.52 o 17 5 0 38421.39 37626.16 927.79 o 19 5 0 16585.42 17657.22 556.85 o 21 5 0 75.15 421.99 117.16 o 23 5 0 23725.48 23480.99 772.27 o 25 5 0 26607.09 25146.30 821.37 o 27 5 0 105425.09 97356.80 2385.66 o 29 5 0 7189.32 7587.47 496.23 o 31 5 0 6044.44 5352.11 391.45 o 33 5 0 39780.02 35997.60 1058.47 o 35 5 0 16309.98 15717.61 817.63 o 37 5 0 5526.90 5288.06 444.09 o 39 5 0 3754.80 3048.92 381.86 o 41 5 0 12168.33 10857.29 697.12 o 43 5 0 3803.96 3761.61 519.11 o 45 5 0 4116.68 5052.99 524.24 o 47 5 0 4901.91 5139.30 523.29 o 49 5 0 1469.74 1900.13 401.11 o 51 5 0 3554.84 3444.83 505.87 o 53 5 0 447.97 1049.67 421.28 o 55 5 0 4087.23 4581.42 644.32 o 57 5 0 673.52 1286.05 430.60 o 59 5 0 216.38 1075.56 461.05 o 61 5 0 2041.46 4123.14 630.58 o 63 5 0 14.09 1721.08 526.92 o 0 6 0 1747.62 3423.27 314.83 o 2 6 0 50368.94 51633.07 1210.59 o 4 6 0 3164.96 3363.50 226.96 o 6 6 0 33266.62 31199.75 800.21 o 8 6 0 3989.78 6205.45 321.33 o 10 6 0 12033.12 15229.90 522.33 o 12 6 0 2416.55 3585.79 245.48 o 14 6 0 6506.58 8763.72 395.37 o 16 6 0 15999.41 18068.12 586.81 o 18 6 0 5050.71 6881.38 355.10 o 20 6 0 11477.21 11642.32 465.25 o 22 6 0 2758.23 2251.53 255.07 o 24 6 0 34265.13 35601.94 1025.32 o 26 6 0 4969.72 4991.65 410.54 o 28 6 0 194.40 375.31 196.39 o 30 6 0 18098.99 17788.58 1172.71 o 32 6 0 725.27 528.54 235.06 o 34 6 0 519.70 754.24 271.14 o 36 6 0 1569.30 1758.89 368.99 o 38 6 0 2732.71 1413.51 371.14 o 40 6 0 546.58 700.74 295.51 o 42 6 0 3187.43 2732.00 408.52 o 44 6 0 32.40 1014.68 349.95 o 46 6 0 39.09 335.81 329.02 o 48 6 0 381.77 1858.47 412.68 o 50 6 0 1911.52 1461.61 468.82 o 52 6 0 2681.51 3602.68 772.81 o 54 6 0 751.62 1135.43 448.29 o 56 6 0 77.88 1088.04 474.35 o 58 6 0 831.60 1402.64 540.33 o 60 6 0 2088.83 2947.81 626.26 o 62 6 0 47.70 705.80 465.56 o 1 7 0 9982.13 10659.71 445.05 o 3 7 0 4495.48 6426.77 339.18 o 5 7 0 10662.24 12869.92 506.34 o 7 7 0 1671.50 1269.72 237.97 o 9 7 0 10656.48 13622.39 515.89 o 11 7 0 23740.41 24115.42 893.03 o 13 7 0 14675.29 14439.34 543.09 o 15 7 0 19178.09 17429.45 702.12 o 17 7 0 16740.42 17663.46 619.22 o 19 7 0 3607.67 4378.28 300.84 o 21 7 0 5380.09 5342.62 336.09 o 23 7 0 9446.83 11135.46 793.05 o 25 7 0 24905.50 22979.98 832.56 o 27 7 0 17398.56 17556.72 868.42 o 29 7 0 10268.00 10395.00 677.87 o 31 7 0 400.27 265.33 247.70 o 33 7 0 1115.43 996.45 283.85 o 35 7 0 31.54 329.94 269.23 o 37 7 0 1868.56 2101.06 346.22 o 39 7 0 1834.90 2012.23 367.57 o 41 7 0 2279.29 2276.84 389.93 o 43 7 0 2065.94 1278.31 359.22 o 45 7 0 1084.47 2034.67 416.45 o 47 7 0 7331.89 6236.37 582.47 o 49 7 0 3960.16 3951.13 504.98 o 51 7 0 3677.89 5136.36 677.34 o 53 7 0 7989.29 7251.03 911.23 o 55 7 0 887.87 1270.20 501.40 o 57 7 0 427.90 605.30 610.69 o 59 7 0 1232.45 1580.24 650.09 o 61 7 0 887.36 1216.36 569.76 o 0 8 0 94844.38 96120.75 3054.35 o 2 8 0 18155.30 19752.42 667.37 o 4 8 0 17721.23 20764.11 689.90 o 6 8 0 29696.81 28056.65 825.13 o 8 8 0 16161.71 15581.36 630.96 o 10 8 0 8595.13 9784.74 493.40 o 12 8 0 17227.21 17988.55 841.28 o 14 8 0 4234.11 3703.75 288.02 o 16 8 0 34271.07 30988.45 902.54 o 18 8 0 9159.91 11211.84 514.70 o 20 8 0 1525.56 2309.83 279.79 o 22 8 0 27328.80 25853.24 912.59 o 24 8 0 9348.29 8886.02 515.68 o 26 8 0 1356.95 2089.24 289.63 o 28 8 0 4025.90 4338.14 424.26 o 30 8 0 406.87 507.65 262.80 o 32 8 0 44.58 496.88 297.47 o 34 8 0 300.35 844.62 344.62 o 36 8 0 941.10 938.45 357.00 o 38 8 0 202.61 684.87 395.64 o 40 8 0 23.90 1012.55 386.70 o 42 8 0 1194.98 1377.56 398.69 o 44 8 0 894.79 763.91 402.78 o 46 8 0 134.63 930.33 394.60 o 48 8 0 1266.79 1768.91 517.72 o 50 8 0 1609.02 1950.62 468.65 o 52 8 0 2650.30 4155.90 654.27 o 54 8 0 84.94 874.77 442.36 o 56 8 0 162.01 1098.63 547.81 o 58 8 0 1162.16 820.68 565.96 o 1 9 0 8817.53 10475.23 498.04 o 3 9 0 6898.63 7842.44 487.33 o 5 9 0 31.90 506.29 222.08 o 7 9 0 22160.07 22874.30 956.93 o 9 9 0 215.80 636.14 224.76 o 11 9 0 1789.73 2421.22 271.92 o 13 9 0 510.66 814.62 314.97 o 15 9 0 13805.07 12677.25 826.23 o 17 9 0 299.56 286.76 212.90 o 19 9 0 181.53 224.70 245.02 o 21 9 0 547.38 1187.24 275.49 o 23 9 0 10811.68 9695.25 706.52 o 25 9 0 3436.10 2865.70 467.52 o 27 9 0 1393.70 2183.42 418.54 o 29 9 0 596.06 786.69 332.20 o 31 9 0 2266.48 2054.32 435.55 o 33 9 0 212.62 882.73 362.55 o 35 9 0 2106.00 2516.26 446.96 o 37 9 0 6706.28 7050.56 957.38 o 39 9 0 1507.18 1682.35 450.27 o 41 9 0 32.16 1240.31 467.92 o 43 9 0 781.09 2267.56 1144.62 o 45 9 0 3103.34 4168.81 590.67 o 47 9 0 499.46 868.24 423.11 o 49 9 0 153.40 523.45 472.04 o 51 9 0 814.70 695.80 492.48 o 53 9 0 3369.38 4825.10 1132.99 o 55 9 0 10.24 1186.71 498.68 o 57 9 0 27.30 562.83 558.71 o 0 10 0 39245.97 39277.48 1954.13 o 2 10 0 1807.39 2295.58 346.11 o 4 10 0 61.12 508.29 274.37 o 6 10 0 1903.75 1337.91 336.10 o 8 10 0 26119.77 26129.19 1379.42 o 10 10 0 5210.57 5963.94 523.81 o 12 10 0 1538.79 1089.57 270.58 o 14 10 0 21.62 -105.57 238.41 o 16 10 0 22999.07 23995.14 1099.10 o 18 10 0 894.28 1201.61 331.84 o 20 10 0 148.74 594.30 288.89 o 22 10 0 32.30 472.53 332.67 o 24 10 0 15469.04 14118.56 931.87 o 26 10 0 996.63 1500.50 389.72 o 28 10 0 1828.65 1716.60 473.58 o 30 10 0 1151.29 802.71 413.43 o 32 10 0 2571.66 2932.92 522.15 o 34 10 0 1234.71 1244.97 473.37 o 36 10 0 39.50 616.17 409.16 o 38 10 0 793.77 1089.58 499.30 o 40 10 0 7459.13 6841.52 913.25 o 42 10 0 278.79 456.56 503.29 o 44 10 0 1930.19 2159.96 481.28 o 46 10 0 532.29 820.87 440.63 o 48 10 0 2451.13 2248.29 812.28 o 50 10 0 332.17 653.76 472.83 o 52 10 0 1812.61 2457.48 570.16 o 54 10 0 7.10 1195.34 522.87 o 1 11 0 2559.33 2297.90 387.17 o 3 11 0 26487.11 23258.09 1181.01 o 5 11 0 391.62 1049.95 305.14 o 7 11 0 967.96 1087.35 326.78 o 9 11 0 4865.14 4501.60 461.98 o 11 11 0 10760.26 10060.14 691.23 o 13 11 0 11133.88 10848.12 712.72 o 15 11 0 1101.51 950.24 370.03 o 17 11 0 2.38 337.60 516.52 o 19 11 0 2206.99 2744.41 506.42 o 21 11 0 4719.33 3545.16 678.59 o 23 11 0 4771.28 3666.66 583.82 o 25 11 0 200.20 222.69 438.94 o 27 11 0 2001.65 2778.29 557.55 o 29 11 0 219.37 1307.60 484.17 o 31 11 0 16552.91 14534.79 1629.88 o 33 11 0 214.93 903.27 414.94 o 35 11 0 607.64 1430.17 471.26 o 37 11 0 3588.97 3485.00 583.50 o 39 11 0 7686.30 5253.15 651.18 o 41 11 0 2039.72 2799.34 538.58 o 43 11 0 538.70 1725.27 505.85 o 45 11 0 373.91 354.29 464.66 o 47 11 0 1396.38 2467.53 824.31 o 49 11 0 1021.92 2653.90 580.71 o 51 11 0 401.91 676.85 521.55 o 0 12 0 9973.24 11341.35 1094.99 o 2 12 0 541.80 1140.44 356.83 o 4 12 0 1167.18 1667.31 379.29 o 6 12 0 68.71 663.40 328.65 o 8 12 0 5488.82 6180.62 734.70 o 10 12 0 1831.28 1763.70 415.58 o 12 12 0 3245.39 2552.05 543.03 o 14 12 0 619.46 747.17 415.77 o 16 12 0 18545.06 18341.35 1293.76 o 18 12 0 666.80 478.73 425.35 o 20 12 0 2014.41 1204.61 484.47 o 22 12 0 1620.30 1815.94 508.83 o 24 12 0 3938.11 3427.16 645.34 o 26 12 0 451.99 224.83 555.12 o 28 12 0 3757.72 3958.89 654.76 o 30 12 0 1366.87 1126.55 527.82 o 32 12 0 696.41 1184.58 512.04 o 34 12 0 144.28 863.54 485.85 o 36 12 0 1584.20 1084.05 693.79 o 38 12 0 1897.30 3926.47 1179.17 o 40 12 0 5324.52 3760.71 685.14 o 42 12 0 58.47 576.54 532.76 o 44 12 0 2413.62 2132.80 943.03 o 46 12 0 21.36 1298.04 1010.33 o 48 12 0 685.25 2776.04 656.74 o 1 13 0 164.52 -91.40 334.92 o 3 13 0 3802.28 3016.26 469.94 o 5 13 0 1947.36 1673.02 444.25 o 7 13 0 1688.82 1482.64 435.49 o 9 13 0 8.39 645.82 420.04 o 11 13 0 2647.02 2092.47 540.24 o 13 13 0 5533.18 6285.55 793.85 o 15 13 0 285.57 397.47 469.66 o 17 13 0 1590.93 1847.95 510.94 o 19 13 0 1078.99 202.98 485.62 o 21 13 0 3571.82 2969.13 634.60 o 23 13 0 420.88 1496.17 529.03 o 25 13 0 1178.79 1580.86 515.73 o 27 13 0 1660.55 3004.97 618.96 o 29 13 0 2220.21 2619.22 828.11 o 31 13 0 2058.17 2273.88 630.52 o 33 13 0 1778.54 2257.10 599.97 o 35 13 0 577.01 794.24 519.85 o 37 13 0 20.12 725.95 539.67 o 39 13 0 86.32 1346.99 700.70 o 41 13 0 2266.47 2672.69 655.51 o 43 13 0 995.54 859.12 689.62 o 0 14 0 6834.04 7326.64 1097.50 o 2 14 0 4471.27 3903.90 525.07 o 4 14 0 1526.88 1618.63 452.66 o 6 14 0 2078.13 2591.95 503.57 o 8 14 0 319.93 462.13 591.27 o 10 14 0 5134.75 4845.55 767.99 o 12 14 0 20.74 427.65 467.69 o 14 14 0 6479.76 4076.00 724.07 o 16 14 0 2867.53 2810.44 606.25 o 18 14 0 133.99 417.50 488.60 o 20 14 0 46.68 1087.73 578.84 o 22 14 0 2473.67 2867.70 623.97 o 24 14 0 445.89 1394.18 545.93 o 26 14 0 1528.79 3259.38 691.17 o 28 14 0 2632.06 2191.12 603.76 o 30 14 0 4228.16 5676.73 822.04 o 32 14 0 37.29 1139.59 600.98 o 34 14 0 66.34 32.97 565.88 o 36 14 0 175.89 766.27 560.45 o 38 14 0 3651.85 3541.57 720.59 o 1 15 0 3460.60 4058.79 590.03 o 3 15 0 1631.66 2680.14 537.62 o 5 15 0 108.76 1635.65 628.06 o 7 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