data_2240686 _cell_angle_alpha 90.000 _cell_angle_beta 110.491 _cell_angle_gamma 90.000 _cell_length_a 9.1101 _cell_length_b 20.0087 _cell_length_c 7.1231 _exptl_crystal_F_000 644.00 _reflns_d_resolution_high 0.7298 _cod_data_source_file zl2617Isup2.hkl _cod_data_source_block I _shelx_title ' andy09 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.58 _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' 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 3 1 -9 142.19 144.25 30.40 o 5 1 -9 165.85 149.94 20.77 o 7 1 -9 11.24 9.32 17.26 o 2 2 -9 318.64 296.80 51.97 o 4 2 -9 87.83 103.80 17.99 o 6 2 -9 321.09 360.03 42.62 o 8 2 -9 36.53 9.32 18.09 o 3 3 -9 356.96 434.53 62.82 o 5 3 -9 359.41 341.22 33.74 o 7 3 -9 385.35 392.73 45.77 o 2 4 -9 364.42 389.22 60.45 o 4 4 -9 222.33 201.89 28.10 o 6 4 -9 213.28 235.77 28.91 o 8 4 -9 299.56 273.92 46.82 o 1 5 -9 703.00 772.57 71.97 o 3 5 -9 204.09 286.30 53.89 o 5 5 -9 177.60 202.11 26.68 o 7 5 -9 527.31 614.53 50.07 o 2 6 -9 964.01 1029.04 82.70 o 4 6 -9 197.99 189.51 32.88 o 6 6 -9 412.36 437.61 38.83 o 3 7 -9 515.01 533.77 68.02 o 5 7 -9 268.13 270.39 39.86 o 7 7 -9 286.11 288.04 34.34 o 2 8 -9 214.57 255.23 52.31 o 4 8 -9 271.92 301.06 42.76 o 6 8 -9 265.61 233.30 37.98 o 3 9 -9 367.40 346.29 59.77 o 5 9 -9 39.05 53.89 32.20 o 4 10 -9 114.36 105.66 26.22 o 2 0 -8 2951.06 3079.21 116.60 o 4 0 -8 7463.54 6222.02 181.11 o 6 0 -8 85.70 41.24 24.97 o 8 0 -8 617.36 620.16 68.69 o 10 0 -8 1731.82 2032.66 139.53 o 1 1 -8 924.31 887.02 65.19 o 3 1 -8 1037.00 1011.16 48.93 o 5 1 -8 1130.74 1187.95 73.61 o 7 1 -8 553.44 584.36 44.49 o 9 1 -8 728.68 806.08 55.96 o 2 2 -8 1886.99 2005.12 67.21 o 4 2 -8 1504.92 1441.91 75.59 o 6 2 -8 207.03 227.53 31.88 o 8 2 -8 1662.13 1842.70 101.51 o 10 2 -8 857.03 948.01 143.09 o 1 3 -8 909.73 937.75 69.71 o 3 3 -8 1585.53 1536.01 79.30 o 5 3 -8 89.64 94.78 34.35 o 7 3 -8 739.67 816.80 52.17 o 9 3 -8 797.12 903.12 57.84 o 2 4 -8 819.76 879.90 69.60 o 4 4 -8 56.26 46.06 15.30 o 6 4 -8 348.59 388.17 41.26 o 8 4 -8 1292.14 1410.43 68.69 o 1 5 -8 233.57 270.48 48.13 o 3 5 -8 429.27 425.56 39.28 o 5 5 -8 326.63 321.17 30.21 o 7 5 -8 88.41 117.46 27.16 o 9 5 -8 302.09 299.91 41.33 o 2 6 -8 417.75 305.16 49.60 o 4 6 -8 632.39 628.97 35.73 o 6 6 -8 749.65 719.84 49.60 o 8 6 -8 105.06 109.77 27.28 o 1 7 -8 581.62 652.36 64.51 o 3 7 -8 178.14 170.47 28.71 o 5 7 -8 845.65 854.29 64.70 o 7 7 -8 805.73 824.75 71.35 o 9 7 -8 13.15 14.23 19.15 o 2 8 -8 390.43 325.84 52.88 o 4 8 -8 267.78 314.57 38.86 o 6 8 -8 944.80 883.72 45.78 o 8 8 -8 66.22 89.91 27.02 o 1 9 -8 515.52 552.48 62.03 o 3 9 -8 379.65 369.67 50.90 o 5 9 -8 1809.54 1799.69 79.86 o 7 9 -8 893.48 828.27 54.05 o 9 9 -8 32.03 25.76 30.84 o 2 10 -8 104.85 142.70 39.54 o 4 10 -8 1377.11 1427.19 95.47 o 6 10 -8 1273.84 1299.54 64.44 o 8 10 -8 103.93 77.53 26.72 o 3 11 -8 300.38 284.93 37.85 o 5 11 -8 1672.04 1612.35 153.60 o 7 11 -8 696.55 672.61 41.01 o 2 12 -8 158.67 193.65 46.10 o 4 12 -8 910.45 948.14 83.49 o 6 12 -8 856.61 881.66 65.13 o 3 13 -8 14.71 29.94 27.68 o 5 13 -8 749.18 827.82 80.67 o 7 13 -8 825.18 842.49 48.56 o 2 14 -8 177.71 140.89 44.18 o 4 14 -8 448.72 481.30 74.23 o 6 14 -8 775.60 816.63 85.98 o 3 15 -8 98.73 120.28 29.71 o 1 1 -7 428.09 439.68 30.55 o 3 1 -7 90.01 94.82 13.83 o 5 1 -7 491.29 519.79 37.33 o 7 1 -7 58.55 53.58 19.15 o 9 1 -7 62.69 65.62 22.41 o 11 1 -7 117.87 141.68 37.23 o 0 2 -7 518.13 527.29 47.68 o 2 2 -7 1054.80 992.91 50.16 o 4 2 -7 1226.24 1339.84 123.21 o 6 2 -7 118.59 128.12 23.77 o 8 2 -7 504.17 504.29 44.12 o 10 2 -7 961.14 1012.43 60.75 o 1 3 -7 612.66 637.61 35.76 o 3 3 -7 541.44 579.46 32.44 o 5 3 -7 750.76 732.54 42.17 o 7 3 -7 241.44 249.21 33.03 o 9 3 -7 347.85 340.01 40.60 o 11 3 -7 136.08 128.52 35.41 o 0 4 -7 2315.29 2266.87 97.62 o 2 4 -7 717.96 728.09 39.43 o 4 4 -7 611.16 665.75 39.97 o 6 4 -7 1462.64 1552.75 62.66 o 8 4 -7 1392.96 1481.87 81.69 o 10 4 -7 1163.50 1182.39 64.75 o 1 5 -7 1850.10 1877.76 91.18 o 3 5 -7 851.48 860.34 81.04 o 5 5 -7 825.00 942.76 48.42 o 7 5 -7 2146.97 2249.66 77.62 o 9 5 -7 950.62 1042.26 59.85 o 0 6 -7 886.42 869.06 65.30 o 2 6 -7 783.27 793.58 59.54 o 4 6 -7 579.15 569.00 31.00 o 6 6 -7 959.23 977.03 55.08 o 8 6 -7 574.20 578.33 44.62 o 10 6 -7 498.87 521.32 61.74 o 1 7 -7 1639.39 1664.79 89.82 o 3 7 -7 636.27 647.37 32.47 o 5 7 -7 872.09 920.24 48.28 o 7 7 -7 1352.39 1354.97 61.38 o 9 7 -7 484.84 514.83 50.50 o 2 8 -7 1925.84 1880.87 180.83 o 4 8 -7 921.74 958.99 63.57 o 6 8 -7 692.85 695.65 49.94 o 8 8 -7 262.15 323.78 41.35 o 10 8 -7 181.81 216.97 36.08 o 1 9 -7 66.84 64.17 28.92 o 3 9 -7 803.88 906.00 70.05 o 5 9 -7 868.91 862.72 48.41 o 7 9 -7 13.64 14.32 15.82 o 9 9 -7 407.49 400.25 45.21 o 2 10 -7 212.87 239.68 41.53 o 4 10 -7 53.79 42.33 13.34 o 6 10 -7 164.15 151.02 27.80 o 8 10 -7 8.77 4.93 16.55 o 10 10 -7 8.90 -4.40 18.69 o 1 11 -7 65.97 59.54 29.60 o 3 11 -7 38.12 51.07 19.17 o 5 11 -7 30.24 30.62 11.10 o 7 11 -7 59.79 56.66 21.13 o 9 11 -7 201.54 201.24 35.18 o 0 12 -7 240.58 235.34 50.16 o 2 12 -7 548.82 601.29 44.10 o 4 12 -7 755.42 860.23 113.38 o 6 12 -7 208.07 219.03 25.75 o 8 12 -7 368.73 371.67 43.58 o -1 13 -7 31.28 43.61 29.15 o 1 13 -7 200.02 267.77 53.10 o 3 13 -7 898.17 1031.22 119.14 o 5 13 -7 285.62 313.49 29.61 o 7 13 -7 266.52 298.94 38.61 o 9 13 -7 3.67 3.79 17.29 o -2 14 -7 526.33 701.73 81.91 o 0 14 -7 433.42 517.80 72.53 o 2 14 -7 465.58 488.49 42.52 o 4 14 -7 519.72 597.18 44.73 o 6 14 -7 516.69 587.08 35.80 o 8 14 -7 247.41 275.89 39.29 o -1 15 -7 1598.81 1917.08 116.48 o 1 15 -7 1930.34 2117.17 117.16 o 3 15 -7 352.64 428.32 74.62 o 5 15 -7 915.65 1055.55 65.98 o 7 15 -7 2422.49 2545.26 88.87 o 0 16 -7 543.43 652.36 75.58 o 2 16 -7 121.73 134.22 41.58 o 4 16 -7 763.56 896.70 55.22 o 6 16 -7 405.23 415.89 67.90 o 1 17 -7 1602.89 1707.16 109.93 o 3 17 -7 215.63 228.00 49.82 o 5 17 -7 456.94 431.82 67.45 o 2 18 -7 191.14 250.37 55.02 o 4 18 -7 410.60 494.76 50.53 o 3 19 -7 191.58 188.00 47.68 o 0 0 -6 1134.84 1159.53 58.75 o 2 0 -6 263.74 273.50 46.72 o 4 0 -6 12824.21 13653.17 217.26 o 6 0 -6 2008.29 2143.72 95.24 o 8 0 -6 45.72 58.86 29.04 o 10 0 -6 2175.97 2365.05 119.20 o -1 1 -6 2642.02 2535.56 60.26 o 1 1 -6 848.78 829.92 46.59 o 3 1 -6 7455.86 7830.55 112.98 o 5 1 -6 2859.20 2857.53 73.98 o 7 1 -6 487.78 506.45 37.59 o 9 1 -6 1371.21 1430.02 63.75 o 11 1 -6 1944.94 1902.69 79.92 o 0 2 -6 3459.02 3303.92 69.00 o 2 2 -6 151.60 156.55 15.29 o 4 2 -6 4866.36 5245.80 96.01 o 6 2 -6 2412.17 2603.84 83.21 o 8 2 -6 34.90 48.67 18.92 o 10 2 -6 1572.53 1628.38 70.57 o 1 3 -6 1214.64 1154.12 56.48 o 3 3 -6 2064.89 2182.75 61.03 o 5 3 -6 2695.36 2959.23 75.66 o 7 3 -6 1175.20 1189.07 56.66 o 9 3 -6 70.87 84.23 23.09 o 11 3 -6 929.71 947.92 58.68 o 0 4 -6 2720.99 2596.66 69.55 o 2 4 -6 253.91 283.35 29.32 o 4 4 -6 879.55 1037.30 44.87 o 6 4 -6 2291.60 2413.02 71.38 o 8 4 -6 130.09 121.41 24.19 o 10 4 -6 839.46 858.16 86.26 o 1 5 -6 536.12 562.02 25.77 o 3 5 -6 595.99 647.79 30.69 o 5 5 -6 378.53 395.84 30.39 o 7 5 -6 374.43 382.90 35.84 o 9 5 -6 194.05 210.25 32.07 o 11 5 -6 466.78 444.51 64.57 o 0 6 -6 283.86 302.79 43.61 o 2 6 -6 1023.45 1045.40 41.89 o 4 6 -6 357.28 389.10 30.02 o 6 6 -6 1590.80 1764.34 62.54 o 8 6 -6 1203.38 1291.23 58.99 o 10 6 -6 370.78 365.03 42.07 o 1 7 -6 2837.20 2732.40 336.80 o 3 7 -6 692.69 737.35 31.02 o 5 7 -6 42.38 42.26 15.27 o 7 7 -6 1406.18 1522.55 61.87 o 9 7 -6 759.55 715.96 49.13 o 11 7 -6 150.59 152.43 31.73 o 0 8 -6 400.05 491.11 35.98 o 2 8 -6 1375.39 1532.52 42.78 o 4 8 -6 72.41 73.57 13.69 o 6 8 -6 1929.70 2037.31 79.26 o 8 8 -6 2567.62 2690.29 84.28 o 10 8 -6 308.23 304.08 39.86 o -1 9 -6 229.69 276.35 47.57 o 1 9 -6 3492.91 3490.43 240.93 o 3 9 -6 4877.94 5105.45 234.53 o 5 9 -6 51.72 55.82 12.86 o 7 9 -6 1150.38 1121.27 54.24 o 9 9 -6 2320.35 2441.26 90.10 o 11 9 -6 133.34 147.89 44.06 o -2 10 -6 469.98 551.24 61.46 o 0 10 -6 1486.15 1673.37 91.52 o 2 10 -6 4036.42 4527.23 208.73 o 4 10 -6 1432.68 1523.98 76.80 o 6 10 -6 124.28 139.29 24.93 o 8 10 -6 1209.47 1297.47 84.00 o 10 10 -6 534.36 583.36 48.24 o -3 11 -6 3538.92 4102.71 155.12 o -1 11 -6 215.65 239.52 45.53 o 1 11 -6 3247.03 3228.92 195.76 o 3 11 -6 3783.54 4062.63 176.83 o 5 11 -6 309.13 339.43 22.26 o 7 11 -6 1980.48 2164.52 75.26 o 9 11 -6 2420.69 2491.06 87.03 o -2 12 -6 466.53 525.59 60.56 o 0 12 -6 770.63 944.75 73.55 o 2 12 -6 3005.23 3268.24 87.36 o 4 12 -6 582.25 632.29 35.71 o 6 12 -6 751.96 785.39 46.64 o 8 12 -6 994.75 981.79 55.84 o 10 12 -6 967.79 949.35 73.27 o -3 13 -6 861.24 927.69 80.22 o -1 13 -6 121.32 152.98 41.35 o 1 13 -6 1718.69 2036.38 102.81 o 3 13 -6 425.38 433.62 38.17 o 5 13 -6 100.98 104.13 15.09 o 7 13 -6 1864.81 1982.97 73.85 o 9 13 -6 1142.34 1187.22 81.46 o -4 14 -6 551.12 538.92 66.21 o -2 14 -6 14.64 15.48 26.21 o 0 14 -6 524.21 652.02 66.32 o 2 14 -6 1830.55 1980.69 169.36 o 4 14 -6 207.47 184.51 27.70 o 6 14 -6 566.49 550.16 33.96 o 8 14 -6 1079.57 1030.82 72.93 o -3 15 -6 6.31 7.91 24.63 o -1 15 -6 51.62 65.42 33.10 o 1 15 -6 98.71 118.29 35.02 o 3 15 -6 322.22 365.32 38.55 o 5 15 -6 1175.91 1262.92 73.21 o 7 15 -6 254.78 221.11 33.15 o 9 15 -6 306.52 322.70 42.36 o -2 16 -6 637.05 657.55 73.66 o 0 16 -6 661.63 671.56 69.48 o 2 16 -6 845.66 947.01 75.70 o 4 16 -6 336.00 405.41 41.18 o 6 16 -6 1048.64 1008.21 54.74 o 8 16 -6 129.78 148.65 40.84 o -1 17 -6 1200.04 1407.87 99.20 o 1 17 -6 382.07 438.37 63.72 o 3 17 -6 1047.73 1115.76 58.00 o 5 17 -6 691.60 805.13 49.55 o 7 17 -6 171.19 196.85 32.95 o -2 18 -6 903.51 930.86 89.14 o 0 18 -6 1974.38 2209.70 119.76 o 2 18 -6 40.05 23.84 23.95 o 4 18 -6 212.38 296.46 37.98 o 6 18 -6 1298.78 1343.13 93.44 o -1 19 -6 1104.53 1169.47 96.03 o 1 19 -6 35.18 44.74 31.86 o 3 19 -6 457.67 451.14 63.95 o 5 19 -6 1480.43 1474.30 98.97 o 7 19 -6 382.48 352.62 41.66 o 0 20 -6 498.32 624.79 74.91 o 2 20 -6 240.55 305.95 56.83 o 4 20 -6 1924.49 2239.98 116.82 o 6 20 -6 387.86 326.63 60.90 o 1 21 -6 284.25 282.91 57.62 o 3 21 -6 1001.65 1225.97 93.55 o -1 1 -5 183.50 213.17 23.67 o 1 1 -5 1153.09 1143.44 56.52 o 3 1 -5 1494.97 1507.27 46.21 o 5 1 -5 175.17 169.38 22.11 o 7 1 -5 234.07 279.94 49.37 o 9 1 -5 752.98 777.90 30.71 o 11 1 -5 348.90 374.03 23.56 o 0 2 -5 1748.79 1776.38 45.78 o 2 2 -5 846.63 833.33 33.80 o 4 2 -5 2403.46 2693.04 63.91 o 6 2 -5 506.98 566.90 20.10 o 8 2 -5 562.76 631.77 25.69 o 10 2 -5 671.28 678.57 31.06 o 12 2 -5 300.47 302.68 25.22 o -1 3 -5 3626.59 3560.94 63.14 o 1 3 -5 2293.22 2219.38 102.77 o 3 3 -5 2254.87 2412.92 58.00 o 5 3 -5 1283.97 1337.76 48.05 o 7 3 -5 2403.40 2608.04 54.12 o 9 3 -5 2074.11 2188.86 57.68 o 11 3 -5 914.98 950.96 44.97 o 0 4 -5 2305.36 2360.43 52.20 o 2 4 -5 1816.62 1765.59 70.63 o 4 4 -5 1517.93 1555.19 68.58 o 6 4 -5 2852.40 2958.49 55.35 o 8 4 -5 1439.49 1513.26 45.11 o 10 4 -5 242.82 227.75 25.65 o 12 4 -5 930.00 954.22 55.42 o 1 5 -5 1729.42 1645.00 79.21 o 3 5 -5 839.01 805.78 35.04 o 5 5 -5 4329.52 4410.85 86.22 o 7 5 -5 2715.50 2812.91 62.21 o 9 5 -5 1614.39 1643.52 78.42 o 11 5 -5 483.43 501.41 35.99 o 0 6 -5 6323.11 6665.69 221.24 o 2 6 -5 1235.60 1268.33 55.07 o 4 6 -5 2238.22 2375.59 51.17 o 6 6 -5 6190.73 6589.67 111.05 o 8 6 -5 2298.41 2422.83 61.75 o 10 6 -5 36.86 61.12 18.21 o -1 7 -5 1077.97 1273.08 71.40 o 1 7 -5 2928.80 3006.09 145.27 o 3 7 -5 1841.61 2029.55 91.33 o 5 7 -5 2316.35 2541.67 65.54 o 7 7 -5 809.98 827.13 44.40 o 9 7 -5 377.90 401.87 41.44 o 11 7 -5 913.26 958.17 57.84 o -2 8 -5 390.06 447.07 49.15 o 0 8 -5 1689.31 1809.35 171.28 o 2 8 -5 1460.12 1445.25 73.01 o 4 8 -5 2462.48 2681.54 98.09 o 6 8 -5 534.09 600.23 36.83 o 8 8 -5 499.45 516.12 38.98 o 10 8 -5 1011.15 1007.33 78.35 o -3 9 -5 293.77 331.94 49.94 o -1 9 -5 102.46 113.66 30.73 o 1 9 -5 3008.74 3058.13 148.69 o 3 9 -5 555.90 547.61 24.86 o 5 9 -5 1045.39 1132.52 36.11 o 7 9 -5 266.05 244.10 29.90 o 9 9 -5 45.99 34.30 17.08 o 11 9 -5 341.61 378.10 44.57 o -4 10 -5 33.74 48.13 27.23 o -2 10 -5 62.98 83.04 27.23 o 0 10 -5 45.02 63.27 24.07 o 2 10 -5 448.48 549.18 25.42 o 4 10 -5 338.43 356.70 22.57 o 6 10 -5 17.73 27.82 14.68 o 8 10 -5 258.94 274.27 33.15 o 10 10 -5 69.25 101.48 25.60 o -5 11 -5 279.93 340.08 57.17 o -3 11 -5 197.35 235.34 44.97 o -1 11 -5 15.15 26.89 21.47 o 1 11 -5 333.14 340.13 22.09 o 3 11 -5 1402.05 1485.46 69.76 o 5 11 -5 22.22 24.01 10.46 o 7 11 -5 368.29 383.10 34.56 o 9 11 -5 387.38 462.47 55.36 o -4 12 -5 1281.24 1520.96 94.68 o -2 12 -5 1358.73 1525.37 87.79 o 0 12 -5 165.57 176.93 36.04 o 2 12 -5 1582.96 1847.85 94.01 o 4 12 -5 1140.96 1223.73 33.75 o 6 12 -5 177.90 176.44 25.78 o 8 12 -5 242.31 243.19 32.71 o 10 12 -5 667.00 678.65 53.50 o -5 13 -5 792.95 848.15 77.51 o -3 13 -5 679.45 824.54 71.97 o -1 13 -5 587.88 678.79 60.22 o 1 13 -5 1640.47 1822.62 90.27 o 3 13 -5 1827.74 1930.76 75.82 o 5 13 -5 639.36 689.65 40.98 o 7 13 -5 902.04 952.83 50.52 o 9 13 -5 1166.21 1267.43 62.41 o -4 14 -5 1132.86 1285.85 89.37 o -2 14 -5 701.54 877.42 71.29 o 0 14 -5 1480.41 1599.60 88.35 o 2 14 -5 1902.52 2218.85 184.89 o 4 14 -5 841.91 873.62 53.27 o 6 14 -5 2037.89 2033.40 139.76 o 8 14 -5 665.77 684.02 50.79 o 10 14 -5 602.56 615.07 70.61 o -5 15 -5 65.10 70.05 35.25 o -3 15 -5 1679.82 1831.55 105.75 o -1 15 -5 1096.63 1354.88 87.11 o 1 15 -5 471.39 539.26 54.46 o 3 15 -5 1601.75 1776.17 138.46 o 5 15 -5 1429.51 1629.63 75.49 o 7 15 -5 439.74 535.93 40.96 o 9 15 -5 635.17 642.93 47.85 o -4 16 -5 687.28 770.54 77.05 o -2 16 -5 2451.39 2625.13 123.94 o 0 16 -5 3282.20 3802.29 140.66 o 2 16 -5 781.72 871.54 68.13 o 4 16 -5 998.13 1139.28 41.81 o 6 16 -5 2954.42 2959.25 91.35 o 8 16 -5 1164.75 1157.33 59.58 o -3 17 -5 754.50 796.63 77.17 o -1 17 -5 960.62 1064.06 82.25 o 1 17 -5 228.42 277.37 48.36 o 3 17 -5 1747.31 1802.88 113.26 o 5 17 -5 769.28 855.81 44.77 o 7 17 -5 857.20 879.91 51.92 o 9 17 -5 423.96 420.97 68.13 o -4 18 -5 647.02 708.17 77.39 o -2 18 -5 292.66 279.86 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