data_2241601 _cell_angle_alpha 90.000 _cell_angle_beta 104.771 _cell_angle_gamma 90.000 _cell_length_a 17.5330 _cell_length_b 13.8815 _cell_length_c 16.6179 _exptl_crystal_F_000 2168.00 _reflns_d_resolution_high 0.7108 _cod_data_source_file is5439Isup2.hkl _cod_data_source_block I _shelx_title ' koko494 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 825.16 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 4 0 0 167966.27 161937.34 5627.44 o 8 0 0 188699.47 196338.17 2420.19 o 10 0 0 82256.35 85090.19 2887.12 o 12 0 0 95893.80 100616.85 3444.13 o 14 0 0 2063.73 1672.86 614.29 o 16 0 0 32442.08 31760.47 2036.22 o 18 0 0 10530.01 11205.73 1273.14 o 20 0 0 10023.45 11409.07 1374.36 o 22 0 0 6993.16 9426.05 1434.54 o 3 1 0 101726.93 113570.63 5781.34 o 7 1 0 195813.20 195193.06 2474.75 o 9 1 0 16960.56 17337.89 569.59 o 11 1 0 116851.66 120814.07 2173.92 o 13 1 0 22897.62 23821.40 603.70 o 15 1 0 50086.11 50863.57 1761.94 o 17 1 0 58.69 354.82 363.74 o 19 1 0 17019.03 17314.72 1173.56 o 21 1 0 31.93 840.81 428.72 o 23 1 0 12703.09 13144.75 1396.54 o 2 2 0 34964.84 33107.43 893.28 o 4 2 0 69048.72 66420.12 1832.53 o 6 2 0 12490.52 13862.64 421.83 o 8 2 0 221543.83 228817.05 3061.05 o 10 2 0 5801.98 6298.65 334.05 o 12 2 0 72541.15 75893.74 1658.50 o 14 2 0 12032.98 12989.09 686.01 o 16 2 0 20299.89 21120.16 1158.48 o 18 2 0 9124.73 9525.31 830.56 o 20 2 0 7086.63 5742.13 964.34 o 22 2 0 6274.07 5088.24 1050.68 o 3 3 0 66141.21 71562.65 2190.52 o 5 3 0 16431.28 17244.36 929.91 o 7 3 0 139925.34 137652.94 1940.62 o 9 3 0 30697.62 32365.72 901.90 o 11 3 0 29715.85 30921.87 832.22 o 13 3 0 3896.15 4385.07 349.87 o 15 3 0 33418.85 34249.83 1384.19 o 17 3 0 374.07 341.10 398.91 o 19 3 0 9149.34 8787.74 1023.02 o 21 3 0 15.99 0.00 577.27 o 23 3 0 3764.53 3444.04 957.23 o 0 4 0 30488.79 32221.21 1092.24 o 2 4 0 402.09 538.40 155.02 o 4 4 0 86131.87 83525.70 1044.56 o 6 4 0 27896.80 29325.84 684.18 o 8 4 0 26873.15 28116.32 677.99 o 10 4 0 87.51 212.31 167.89 o 12 4 0 10947.76 10534.35 560.56 o 14 4 0 21654.85 21418.82 964.47 o 16 4 0 6384.98 6677.31 866.82 o 18 4 0 83.16 604.56 495.29 o 20 4 0 2432.13 1381.83 764.27 o 22 4 0 872.20 1389.29 823.03 o 1 5 0 2960.57 3514.78 361.43 o 3 5 0 27352.45 29498.73 562.58 o 5 5 0 2065.73 2513.03 180.13 o 7 5 0 9809.29 8584.81 382.87 o 9 5 0 3683.40 3441.91 261.68 o 11 5 0 525.13 737.84 240.81 o 13 5 0 5077.97 4814.96 423.50 o 15 5 0 8396.41 9011.74 920.62 o 17 5 0 3286.16 3310.08 615.08 o 19 5 0 928.55 1628.36 760.26 o 21 5 0 12.06 841.86 600.12 o 23 5 0 13.40 580.23 768.71 o 0 6 0 75169.00 72855.91 3483.31 o 2 6 0 98.09 195.59 133.29 o 4 6 0 1923.22 1829.82 197.59 o 6 6 0 594.21 547.81 152.60 o 8 6 0 113.92 72.35 135.26 o 10 6 0 20935.61 20871.07 664.88 o 12 6 0 2242.85 2059.79 299.39 o 14 6 0 5505.75 6501.10 506.24 o 16 6 0 283.91 504.06 656.71 o 18 6 0 478.79 2.15 613.57 o 20 6 0 13.43 11.45 580.89 o 22 6 0 54.65 256.63 569.26 o 1 7 0 13730.39 12710.04 498.76 o 3 7 0 21547.60 21675.36 1045.67 o 5 7 0 363.57 419.73 137.46 o 7 7 0 14339.27 14154.92 439.49 o 9 7 0 280.45 592.02 223.47 o 11 7 0 10267.28 10426.91 498.49 o 13 7 0 4931.50 4616.82 495.03 o 15 7 0 2001.26 1319.02 713.58 o 17 7 0 97.38 162.11 551.73 o 19 7 0 746.21 726.27 552.80 o 21 7 0 88.99 0.00 755.33 o 0 8 0 20096.96 17839.69 1042.83 o 2 8 0 4539.83 5016.05 315.94 o 4 8 0 41695.81 42802.38 1105.18 o 6 8 0 407.02 596.34 173.74 o 8 8 0 49992.72 48017.54 1027.05 o 10 8 0 339.51 523.00 164.95 o 12 8 0 18596.19 18852.50 1022.33 o 14 8 0 2483.12 3080.90 500.01 o 16 8 0 6278.70 6011.48 1079.06 o 18 8 0 2126.15 2313.06 896.00 o 20 8 0 2112.25 1284.73 880.73 o 1 9 0 15296.72 15243.83 934.66 o 3 9 0 51512.77 52533.80 1969.26 o 5 9 0 29860.51 30442.06 739.14 o 7 9 0 34219.68 35183.43 823.91 o 9 9 0 21306.53 21330.68 691.57 o 11 9 0 19225.04 20638.68 1074.77 o 13 9 0 877.00 464.68 335.17 o 15 9 0 24690.48 25743.87 2087.34 o 17 9 0 566.91 615.93 767.27 o 19 9 0 6375.11 5628.13 1139.28 o 21 9 0 251.96 286.61 645.22 o 0 10 0 53595.55 50666.20 3755.06 o 2 10 0 2117.39 2285.29 279.87 o 4 10 0 99614.02 104825.69 3193.62 o 6 10 0 1147.18 1153.10 205.66 o 8 10 0 36486.06 37971.36 1277.08 o 10 10 0 2031.69 1977.88 336.74 o 12 10 0 13435.60 13476.81 847.38 o 14 10 0 19945.97 22399.45 1097.26 o 16 10 0 14485.72 11813.77 1528.03 o 18 10 0 1931.37 1094.17 735.04 o 20 10 0 3484.78 5201.96 1197.52 o 1 11 0 23298.69 23620.19 1350.76 o 3 11 0 69106.30 70763.77 3182.47 o 5 11 0 21562.29 23406.11 697.68 o 7 11 0 28645.43 29855.97 963.50 o 9 11 0 9644.83 10654.22 647.12 o 11 11 0 16201.46 16934.89 950.98 o 13 11 0 440.31 77.82 327.09 o 15 11 0 20819.69 22035.93 1372.76 o 17 11 0 1490.53 1578.85 649.49 o 19 11 0 5762.69 6978.15 1935.12 o 0 12 0 29815.20 31250.31 3181.61 o 2 12 0 494.06 756.02 307.60 o 4 12 0 60499.46 65765.52 1512.82 o 6 12 0 4682.80 4594.14 405.94 o 8 12 0 32922.96 36470.57 1314.73 o 10 12 0 122.33 296.98 229.41 o 12 12 0 15256.01 16000.47 957.35 o 14 12 0 5610.80 7033.64 795.84 o 16 12 0 8353.10 9091.99 1113.38 o 18 12 0 1855.98 1920.35 639.15 o 1 13 0 11702.84 11906.26 780.16 o 3 13 0 15653.27 17990.22 1224.55 o 5 13 0 6983.06 7672.63 723.92 o 7 13 0 20708.57 23359.38 1066.68 o 9 13 0 10874.41 10515.43 673.45 o 11 13 0 17214.56 18077.42 1012.27 o 13 13 0 1369.93 647.62 327.45 o 15 13 0 7000.74 8274.63 949.94 o 17 13 0 241.85 141.24 541.47 o 0 14 0 24782.71 33391.36 3403.73 o 2 14 0 493.39 280.42 377.52 o 4 14 0 14976.12 15845.82 1201.22 o 6 14 0 2125.23 2877.44 653.94 o 8 14 0 11418.92 12146.83 921.24 o 10 14 0 2286.82 2373.33 418.73 o 12 14 0 9248.88 8578.98 811.11 o 14 14 0 458.14 244.32 405.36 o 16 14 0 2163.40 2474.45 1191.27 o 1 15 0 13642.16 17469.20 1855.08 o 3 15 0 2289.49 3204.01 849.28 o 5 15 0 563.82 453.80 382.17 o 7 15 0 4667.46 5629.51 806.34 o 9 15 0 134.64 335.42 351.09 o 11 15 0 5808.09 5961.33 716.77 o 13 15 0 1110.42 574.45 360.05 o 15 15 0 442.51 377.80 419.88 o 0 16 0 8309.32 8736.82 1768.40 o 2 16 0 869.84 1212.64 584.20 o 4 16 0 90.64 624.77 652.28 o 6 16 0 197.18 1376.93 736.50 o 8 16 0 754.80 3774.61 3005.12 o 10 16 0 1167.25 915.85 415.88 o 12 16 0 1011.29 505.91 362.71 o 1 17 0 467.56 209.73 625.01 o 3 17 0 592.18 1760.52 680.78 o 5 17 0 30.54 4.29 545.79 o 7 17 0 9.75 8.58 768.41 o 9 17 0 50.46 152.59 619.74 o 11 17 0 41.06 86.49 344.92 o 0 18 0 148.26 0.00 794.06 o 2 18 0 94.23 0.00 624.15 o 4 18 0 504.77 828.98 730.31 o 6 18 0 144.26 185.84 544.39 o 8 18 0 76.29 6.44 439.70 o 1 19 0 676.19 155.79 540.13 o 3 19 0 372.24 225.62 652.82 o 5 19 0 247.50 2.15 561.90 o -23 1 1 215.19 1010.93 471.20 o -21 1 1 352.86 0.00 364.50 o -19 1 1 3947.05 2886.33 589.48 o -17 1 1 3503.85 3728.72 556.03 o -15 1 1 2267.78 2152.89 392.85 o -13 1 1 333.46 379.42 216.71 o -11 1 1 1604.75 1496.48 134.71 o -9 1 1 5.97 161.43 83.64 o -7 1 1 46553.92 49990.00 1099.92 o -5 1 1 3954.27 4498.62 169.04 o -3 1 1 2391.94 2449.77 108.06 o 3 1 1 78761.75 78304.59 1532.27 o 5 1 1 9486.71 10239.13 277.06 o 7 1 1 139.19 1007.14 470.61 o 9 1 1 1604.19 1529.45 184.92 o 11 1 1 12338.79 12419.56 390.19 o 13 1 1 356.20 766.09 246.49 o 15 1 1 1377.05 1385.13 385.05 o 17 1 1 5776.00 6323.10 670.16 o 19 1 1 42.87 540.09 377.18 o 21 1 1 12.87 1065.03 560.83 o 23 1 1 603.26 727.09 629.84 o -22 2 1 976.12 1115.55 652.13 o -20 2 1 7344.26 8313.72 833.98 o -18 2 1 14404.23 14625.29 1023.48 o -16 2 1 977.07 745.19 274.39 o -14 2 1 11885.26 11535.58 496.07 o -12 2 1 9836.59 10211.18 389.51 o -10 2 1 1281.47 1359.98 232.72 o -8 2 1 39425.01 38563.02 759.47 o -6 2 1 110638.33 108821.27 2652.75 o 0 2 1 76826.41 78720.31 827.38 o 2 2 1 4581.20 4351.90 140.78 o 4 2 1 146717.75 146042.77 5511.07 o 6 2 1 35748.67 36711.94 2187.71 o 8 2 1 3106.44 3175.53 248.23 o 10 2 1 1843.08 1628.62 262.97 o 12 2 1 29903.20 29667.50 857.15 o 14 2 1 58.94 257.26 230.56 o 16 2 1 17353.87 17690.17 1088.02 o 18 2 1 1173.76 1338.83 505.31 o 20 2 1 947.19 1266.16 655.07 o 22 2 1 1263.79 826.10 540.03 o -23 3 1 1867.77 542.44 634.54 o -21 3 1 43.64 52.34 529.90 o -19 3 1 22065.59 24137.73 1620.59 o -17 3 1 6551.59 7441.33 707.34 o -15 3 1 36715.29 38048.78 1467.82 o -13 3 1 527.72 424.65 120.28 o -11 3 1 41254.82 41752.84 862.49 o -9 3 1 8968.66 8692.96 367.67 o -7 3 1 144047.63 138130.16 1990.58 o -5 3 1 6.79 201.57 137.37 o -3 3 1 10251.77 10037.69 280.30 o -1 3 1 458.78 806.45 147.62 o 3 3 1 8386.91 7403.46 602.57 o 5 3 1 197302.08 183564.03 5127.12 o 9 3 1 42161.30 40961.91 1386.72 o 11 3 1 62669.01 65234.92 1345.02 o 13 3 1 13861.31 14080.28 666.07 o 15 3 1 10111.27 11327.58 756.74 o 17 3 1 13622.89 14661.48 1221.00 o 19 3 1 2387.93 2587.14 690.76 o 21 3 1 128.91 503.40 544.00 o 23 3 1 4586.61 2766.43 1465.79 o -22 4 1 5857.51 7136.73 1250.83 o -20 4 1 5058.55 5494.34 988.49 o -18 4 1 24202.02 25787.13 1668.70 o -16 4 1 4802.64 4331.70 637.40 o -14 4 1 29382.32 30392.37 1050.22 o -12 4 1 46405.65 45856.57 1285.13 o -10 4 1 26379.41 26069.77 724.97 o -8 4 1 62695.57 64708.73 1456.11 o -6 4 1 102322.99 101710.63 3601.86 o -4 4 1 100457.66 98656.51 4007.52 o -2 4 1 12824.16 13416.67 417.87 o 0 4 1 54621.10 54017.34 713.39 o 2 4 1 40679.72 39635.30 766.19 o 4 4 1 167582.83 169533.48 4693.90 o 6 4 1 30069.30 29272.88 737.53 o 8 4 1 71144.38 70261.97 1906.00 o 10 4 1 75.36 312.51 185.10 o 12 4 1 56881.02 58828.57 1823.19 o 14 4 1 24.13 259.03 273.33 o 16 4 1 31599.50 34122.12 2025.15 o 18 4 1 74.54 628.75 460.84 o 20 4 1 6725.95 7632.08 1044.20 o 22 4 1 778.79 107.78 623.03 o -23 5 1 5112.66 6892.28 1399.12 o -21 5 1 1752.30 3588.64 1076.64 o -19 5 1 17939.23 18784.08 1901.39 o -17 5 1 2607.04 2296.90 526.46 o -15 5 1 29274.91 31334.91 1673.19 o -13 5 1 63.09 125.89 205.79 o -11 5 1 95337.80 94331.62 2199.20 o -9 5 1 8.72 181.13 123.58 o -7 5 1 204329.08 207171.28 6141.35 o -5 5 1 72.74 209.66 115.49 o -3 5 1 299534.13 292100.56 10462.91 o -1 5 1 30201.34 30257.04 601.10 o 1 5 1 113708.64 117276.35 2014.56 o 3 5 1 62708.17 63662.47 783.37 o 5 5 1 107327.94 106070.95 2517.96 o 7 5 1 26954.68 24858.13 704.94 o 9 5 1 58179.49 55844.86 1292.89 o 11 5 1 24285.95 22831.82 841.75 o 13 5 1 18021.04 18672.10 914.58 o 15 5 1 14250.85 14137.85 847.45 o 17 5 1 14389.11 16138.95 1283.96 o 19 5 1 9482.08 10151.55 1430.79 o 21 5 1 3699.45 3028.57 1914.33 o -22 6 1 7262.73 8508.19 1462.39 o -20 6 1 866.06 1971.75 1223.28 o -18 6 1 12862.67 11879.12 1568.46 o -16 6 1 10781.79 10317.48 1320.84 o -14 6 1 20810.52 21287.13 836.37 o -12 6 1 33689.88 34421.68 1045.66 o -10 6 1 64560.84 66043.27 1316.17 o -8 6 1 63038.30 63053.07 1073.15 o -6 6 1 59876.44 58817.62 1318.28 o -4 6 1 172644.53 171475.59 4648.19 o -2 6 1 63377.95 60501.56 1801.65 o 0 6 1 146407.89 140244.44 3676.08 o 2 6 1 10210.37 10215.99 368.18 o 4 6 1 147181.95 147998.81 1883.38 o 6 6 1 5233.77 5081.58 283.08 o 8 6 1 128232.49 122940.68 1529.02 o 10 6 1 3422.15 3271.53 324.27 o 12 6 1 40585.53 41369.53 1220.60 o 14 6 1 614.02 986.69 317.89 o 16 6 1 24043.88 24205.13 2045.24 o 18 6 1 475.87 927.39 741.16 o 20 6 1 15661.98 16048.44 1870.29 o 22 6 1 19.78 1093.87 793.52 o -21 7 1 2746.22 1968.73 900.53 o -19 7 1 7805.21 7124.63 1261.89 o -17 7 1 78.98 4.29 705.88 o -15 7 1 33779.92 33872.95 2308.47 o -13 7 1 58.84 124.42 256.63 o -11 7 1 70778.09 69492.16 1221.85 o -9 7 1 2399.05 2196.86 266.50 o -7 7 1 27266.97 26197.91 546.81 o -5 7 1 27266.28 27473.12 631.53 o -3 7 1 195984.33 190783.13 5137.81 o -1 7 1 18974.52 19527.63 522.89 o 1 7 1 103075.43 100571.08 2592.02 o 3 7 1 8474.84 8946.84 336.54 o 5 7 1 56610.99 57993.18 905.10 o 7 7 1 59442.32 60055.60 882.83 o 9 7 1 91977.39 90835.58 1873.63 o 11 7 1 14315.74 13770.50 678.87 o 13 7 1 28785.32 29309.35 1233.42 o 15 7 1 9873.25 10349.46 932.48 o 17 7 1 5429.62 3929.35 2032.37 o 19 7 1 14379.41 16034.34 1888.26 o 21 7 1 4634.53 3727.50 1058.27 o -22 8 1 4490.87 3903.21 3438.07 o -20 8 1 50.23 0.00 716.41 o -18 8 1 7157.32 7275.10 1374.58 o -16 8 1 12730.95 13366.50 1589.25 o -14 8 1 17072.39 18734.25 1304.13 o -12 8 1 11721.61 11257.62 821.19 o -10 8 1 45478.98 45011.63 1001.88 o -8 8 1 7497.14 7800.65 443.09 o -6 8 1 4171.96 4421.43 301.34 o -4 8 1 114426.46 113906.27 3468.43 o -2 8 1 43297.62 41670.16 1178.44 o 0 8 1 78490.62 77292.06 2027.84 o 2 8 1 31488.99 32717.76 1255.50 o 4 8 1 23281.31 24451.28 666.84 o 6 8 1 135.62 253.53 148.90 o 8 8 1 110024.17 106128.08 1463.05 o 10 8 1 4148.21 4369.63 519.72 o 12 8 1 32229.01 33122.65 1378.38 o 14 8 1 184.24 333.13 323.21 o 16 8 1 10799.31 10999.36 1500.97 o 18 8 1 1482.61 1256.07 747.78 o 20 8 1 9123.34 8527.31 2539.92 o -21 9 1 615.16 460.49 844.50 o -19 9 1 2617.08 2583.17 880.56 o -17 9 1 522.06 732.69 813.49 o -15 9 1 12235.16 11154.62 1440.97 o -13 9 1 2206.43 2422.83 435.15 o -11 9 1 25946.38 27908.80 1230.39 o -9 9 1 3408.67 3699.75 392.58 o -7 9 1 13592.07 13558.81 510.41 o -5 9 1 8054.88 8313.58 377.37 o -3 9 1 102581.80 103486.49 3825.97 o -1 9 1 4509.86 4500.62 287.35 o 1 9 1 45181.40 43425.34 1117.33 o 3 9 1 771.39 637.23 217.55 o 5 9 1 17972.55 18061.83 576.41 o 7 9 1 20227.58 19796.30 667.17 o 9 9 1 16741.45 16446.39 636.57 o 11 9 1 3211.08 3386.65 580.99 o 13 9 1 6516.20 6904.11 665.70 o 15 9 1 2979.03 4449.38 919.95 o 17 9 1 1175.21 981.92 944.29 o 19 9 1 3414.48 3600.78 1040.23 o -20 10 1 150.78 505.46 741.48 o -18 10 1 2255.06 1078.68 986.14 o -16 10 1 310.81 637.75 601.98 o -14 10 1 1661.44 1013.18 477.44 o -12 10 1 536.02 711.43 327.69 o -10 10 1 11586.80 11094.16 648.17 o -8 10 1 3474.56 3075.22 315.83 o -6 10 1 11433.38 11623.49 622.91 o -4 10 1 9448.72 10204.11 502.67 o -2 10 1 11010.63 11309.49 571.45 o 0 10 1 13575.32 12627.51 469.59 o 2 10 1 465.60 669.29 236.73 o 4 10 1 17578.23 18282.68 592.58 o 6 10 1 56.66 131.69 168.74 o 8 10 1 3980.61 4225.03 342.11 o 10 10 1 930.80 635.10 232.35 o 12 10 1 3897.89 4303.77 533.20 o 14 10 1 0.13 99.85 279.05 o 16 10 1 2122.07 2188.75 818.39 o 18 10 1 69.24 720.04 859.69 o 20 10 1 1495.80 3374.46 838.46 o -19 11 1 204.05 1552.47 1093.32 o -17 11 1 562.46 1642.60 963.83 o -15 11 1 16.43 768.15 381.24 o -13 11 1 107.30 707.40 586.50 o -11 11 1 1734.66 873.87 332.12 o -9 11 1 72.36 82.07 230.27 o -7 11 1 1116.41 1380.45 279.11 o -5 11 1 3205.56 3534.68 382.95 o -3 11 1 363.58 402.50 253.91 o -1 11 1 39.62 78.60 189.70 o 1 11 1 109.83 113.16 190.51 o 3 11 1 260.92 203.95 201.70 o 5 11 1 6483.06 6857.82 412.10 o 7 11 1 81.53 313.20 219.11 o 9 11 1 320.42 744.21 258.02 o 11 11 1 476.14 457.59 278.11 o 13 11 1 464.94 538.58 307.29 o 15 11 1 1165.98 1021.25 442.49 o 17 11 1 56.30 416.21 640.46 o 19 11 1 120.84 580.38 801.98 o -18 12 1 54.87 294.72 567.04 o -16 12 1 601.64 984.64 486.86 o -14 12 1 553.43 372.22 421.58 o -12 12 1 35.42 193.27 281.67 o -10 12 1 773.23 472.82 215.64 o -8 12 1 312.38 425.96 242.41 o -6 12 1 84.77 146.78 211.62 o -4 12 1 4216.16 3880.56 485.47 o -2 12 1 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