# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 411.52 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7698 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' _cell_length_a 12.9403 _cell_length_b 14.7059 _cell_length_c 7.3866 _cell_angle_alpha 90.000 _cell_angle_beta 95.159 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 -9 171.97 175.65 22.43 o -1 1 -9 135.47 106.07 20.81 o 1 1 -9 16.30 46.05 19.69 o 3 1 -9 63.46 52.28 20.55 o -4 2 -9 337.68 364.88 33.09 o -2 2 -9 90.04 85.91 20.41 o 0 2 -9 33.74 48.24 19.83 o 2 2 -9 223.90 218.46 23.77 o 4 2 -9 494.65 505.00 34.32 o -3 3 -9 702.26 681.19 41.51 o -1 3 -9 104.07 100.15 21.30 o 1 3 -9 544.87 637.01 40.75 o 3 3 -9 1535.80 1661.06 80.52 o -2 4 -9 491.86 451.10 33.90 o 0 4 -9 226.27 261.08 26.03 o 2 4 -9 1135.33 1255.40 62.96 o 4 4 -9 1753.33 1755.96 112.28 o -1 5 -9 30.38 -2.30 19.31 o 1 5 -9 224.49 254.14 37.40 o 3 5 -9 801.96 831.03 53.55 o 0 6 -9 14.65 26.39 20.79 o 2 6 -9 253.56 278.56 26.29 o -6 0 -8 2094.15 2006.58 123.84 o -4 0 -8 531.13 470.48 44.97 o -2 0 -8 572.45 584.18 52.46 o 0 0 -8 659.32 623.37 49.69 o 2 0 -8 3308.16 3510.58 190.05 o 4 0 -8 106.03 117.02 28.00 o -7 1 -8 696.50 699.77 41.80 o -5 1 -8 1136.80 1030.57 49.94 o -3 1 -8 271.28 319.61 30.07 o -1 1 -8 609.12 600.41 36.96 o 1 1 -8 3941.55 3917.20 160.69 o 3 1 -8 1557.82 1555.34 64.43 o 5 1 -8 1108.69 1276.37 92.00 o -6 2 -8 1023.94 1044.90 52.70 o -4 2 -8 608.43 661.15 40.00 o -2 2 -8 1367.86 1482.57 69.60 o 0 2 -8 1286.54 1311.46 62.15 o 2 2 -8 3185.63 3193.57 131.44 o 4 2 -8 1250.40 1378.88 65.95 o -7 3 -8 115.37 130.21 23.52 o -5 3 -8 635.97 664.66 39.28 o -3 3 -8 874.03 952.50 50.02 o -1 3 -8 307.09 329.72 27.05 o 1 3 -8 1353.91 1328.04 61.41 o 3 3 -8 1164.37 1188.05 55.23 o 5 3 -8 1035.28 1085.55 77.64 o -6 4 -8 447.80 418.83 32.35 o -4 4 -8 170.06 134.55 20.71 o -2 4 -8 24.66 34.05 16.99 o 0 4 -8 481.42 446.26 29.92 o 2 4 -8 654.30 671.70 36.42 o 4 4 -8 285.80 314.12 26.35 o -5 5 -8 92.36 71.71 20.36 o -3 5 -8 29.52 25.03 18.27 o -1 5 -8 611.31 598.98 35.24 o 1 5 -8 644.01 660.14 36.38 o 3 5 -8 80.94 89.04 17.29 o 5 5 -8 70.17 85.43 27.45 o -6 6 -8 43.77 15.74 18.26 o -4 6 -8 494.12 540.83 35.17 o -2 6 -8 120.66 104.15 19.37 o 0 6 -8 766.81 754.70 40.72 o 2 6 -8 89.78 82.53 18.01 o 4 6 -8 597.89 599.13 50.89 o 8 6 -8 442.17 398.87 58.65 o -5 7 -8 345.37 299.01 30.18 o -3 7 -8 414.22 388.69 32.12 o -1 7 -8 364.94 327.79 23.55 o 1 7 -8 301.91 300.61 25.67 o 3 7 -8 863.24 894.73 65.78 o 5 7 -8 116.83 120.29 38.26 o 7 7 -8 856.55 942.51 86.60 o -4 8 -8 268.61 206.68 26.70 o -2 8 -8 258.83 245.22 28.33 o 0 8 -8 1780.35 1723.53 85.85 o 2 8 -8 331.98 332.11 29.41 o 4 8 -8 126.17 116.67 24.24 o 6 8 -8 1095.39 1200.23 102.33 o -3 9 -8 46.66 41.96 30.42 o -1 9 -8 2067.07 1990.52 98.85 o 1 9 -8 1685.80 1645.11 80.38 o 3 9 -8 191.21 152.20 25.15 o 5 9 -8 484.97 477.02 69.78 o 0 10 -8 1770.80 1684.51 85.91 o 2 10 -8 388.25 354.72 33.54 o 4 10 -8 84.68 62.55 24.79 o -9 1 -7 350.06 370.50 32.57 o -7 1 -7 385.28 356.74 30.94 o -5 1 -7 96.99 78.23 17.05 o -3 1 -7 412.61 427.23 27.83 o -1 1 -7 1905.55 1927.78 78.53 o 3 1 -7 45.08 75.85 14.34 o 5 1 -7 385.93 407.10 36.21 o -10 2 -7 404.56 440.84 39.12 o -8 2 -7 464.45 474.38 34.29 o -6 2 -7 4.75 14.65 16.85 o -4 2 -7 437.46 467.07 30.30 o -2 2 -7 1389.76 1450.84 62.55 o 0 2 -7 778.95 738.03 36.62 o 2 2 -7 13.13 32.83 21.10 o 4 2 -7 1212.09 1206.84 56.74 o -9 3 -7 284.60 364.62 32.09 o -7 3 -7 11.67 -2.05 18.24 o -5 3 -7 867.96 930.75 49.65 o -3 3 -7 2835.19 2886.62 126.76 o -1 3 -7 2442.75 2360.83 101.46 o 1 3 -7 452.67 426.42 27.51 o 3 3 -7 3822.08 4035.38 174.63 o 5 3 -7 4730.02 4966.32 286.19 o -8 4 -7 433.92 452.26 33.90 o -6 4 -7 345.17 406.18 31.39 o -4 4 -7 2834.64 2962.04 130.56 o -2 4 -7 3208.29 3192.14 134.15 o 0 4 -7 1828.58 1786.93 75.40 o 2 4 -7 2033.44 2046.32 96.25 o 4 4 -7 4916.66 5011.27 216.59 o -9 5 -7 946.47 953.71 51.05 o -7 5 -7 528.17 426.22 32.02 o -5 5 -7 247.74 281.07 26.13 o -3 5 -7 1878.61 1843.81 81.14 o -1 5 -7 3300.37 3273.54 130.04 o 1 5 -7 405.24 389.73 25.78 o 3 5 -7 1543.25 1507.94 72.69 o 5 5 -7 2842.59 3025.71 171.58 o -8 6 -7 907.17 901.66 48.53 o -6 6 -7 160.87 122.44 17.73 o -4 6 -7 630.29 643.77 36.24 o -2 6 -7 2756.76 2768.33 110.51 o 0 6 -7 1952.54 1855.10 73.67 o 2 6 -7 311.99 293.51 24.31 o 4 6 -7 1600.78 1572.31 97.46 o -7 7 -7 132.88 109.72 18.36 o -5 7 -7 490.10 511.17 29.90 o -3 7 -7 572.54 558.85 28.97 o -1 7 -7 1402.59 1328.97 51.73 o 1 7 -7 897.97 851.79 44.24 o 3 7 -7 1344.15 1324.78 68.67 o 5 7 -7 1543.43 1564.36 114.00 o 7 7 -7 1016.11 1126.36 84.06 o 9 7 -7 693.17 736.63 72.54 o -6 8 -7 596.21 640.82 49.75 o -4 8 -7 729.02 719.26 44.28 o -2 8 -7 426.89 470.58 35.57 o 0 8 -7 807.87 759.48 46.08 o 2 8 -7 1807.31 1788.24 87.72 o 4 8 -7 1202.84 1220.69 63.79 o 6 8 -7 970.63 954.24 82.51 o 8 8 -7 1143.16 1192.38 95.94 o -7 9 -7 99.67 93.47 20.49 o -5 9 -7 122.27 115.38 24.39 o -3 9 -7 47.31 75.45 21.14 o -1 9 -7 145.77 132.18 21.01 o 1 9 -7 737.94 724.52 44.81 o 3 9 -7 457.49 474.26 33.93 o 5 9 -7 10.44 24.80 36.31 o 7 9 -7 100.58 109.63 27.88 o 9 9 -7 421.97 416.42 43.99 o -6 10 -7 248.20 226.67 23.67 o -4 10 -7 179.43 177.91 20.47 o -2 10 -7 593.72 571.22 32.73 o 0 10 -7 97.89 89.26 21.31 o 2 10 -7 129.47 136.18 21.26 o 4 10 -7 779.94 829.64 40.48 o 6 10 -7 351.42 349.57 35.71 o 8 10 -7 77.60 70.95 29.28 o -5 11 -7 73.72 110.45 25.37 o -3 11 -7 948.51 919.17 44.44 o -1 11 -7 156.70 125.23 19.30 o 1 11 -7 159.63 145.42 19.99 o 3 11 -7 200.77 174.50 21.30 o 5 11 -7 1173.87 1168.05 69.81 o 7 11 -7 81.42 43.85 30.47 o -2 12 -7 673.84 632.71 36.08 o 0 12 -7 445.36 425.40 29.53 o 2 12 -7 111.71 104.72 20.36 o 4 12 -7 454.08 441.32 45.65 o 1 13 -7 244.59 233.22 34.45 o -12 0 -6 1336.93 1485.07 107.29 o -10 0 -6 1891.03 1861.42 122.31 o -8 0 -6 918.31 1012.77 74.69 o -6 0 -6 2090.30 2149.22 127.47 o -4 0 -6 10837.45 10631.21 589.87 o -2 0 -6 4214.81 4788.09 253.26 o 0 0 -6 869.79 903.40 60.08 o 2 0 -6 6060.43 6063.18 347.18 o 4 0 -6 11326.94 12556.31 655.47 o -11 1 -6 896.54 993.40 56.94 o -9 1 -6 256.86 393.63 32.17 o -7 1 -6 1851.05 2062.66 93.15 o -5 1 -6 2753.12 2925.97 123.12 o -3 1 -6 5763.97 5890.43 227.71 o -1 1 -6 3927.18 4104.07 180.05 o 1 1 -6 8857.45 9231.83 381.68 o 3 1 -6 7147.41 7547.71 296.84 o -12 2 -6 62.48 120.34 29.03 o -10 2 -6 292.67 319.64 30.34 o -8 2 -6 1721.53 1952.40 92.22 o -6 2 -6 2297.22 2608.88 115.74 o -4 2 -6 1096.60 1272.10 56.50 o -2 2 -6 1266.56 1482.02 75.83 o 0 2 -6 10636.67 11091.36 474.05 o 2 2 -6 3973.61 4224.25 175.26 o 4 2 -6 5366.41 5302.30 216.26 o -11 3 -6 208.08 264.96 30.64 o -9 3 -6 348.29 440.42 33.38 o -7 3 -6 1782.63 1926.86 87.75 o -3 3 -6 1931.27 2018.02 84.96 o -1 3 -6 3841.80 3901.94 168.32 o 1 3 -6 2824.84 3034.38 131.89 o 3 3 -6 1709.59 1769.52 72.31 o 5 3 -6 1809.19 1884.07 114.61 o -10 4 -6 615.04 609.64 41.50 o -8 4 -6 363.17 347.06 28.75 o -6 4 -6 107.92 104.03 17.18 o -4 4 -6 1922.38 1979.00 82.32 o -2 4 -6 2281.99 2338.54 94.79 o 0 4 -6 734.98 739.64 35.48 o 2 4 -6 548.52 554.42 29.39 o 4 4 -6 2222.31 2312.01 95.11 o -11 5 -6 144.98 156.63 28.79 o -9 5 -6 712.90 735.88 42.79 o -7 5 -6 38.15 51.20 15.48 o -5 5 -6 783.05 780.73 40.99 o -3 5 -6 921.72 967.61 46.03 o -1 5 -6 1643.26 1749.57 91.28 o 1 5 -6 399.08 369.18 24.84 o 3 5 -6 2842.80 2801.80 115.22 o -10 6 -6 63.44 80.05 22.89 o -8 6 -6 105.33 142.68 18.19 o -6 6 -6 1398.75 1297.04 52.38 o -4 6 -6 875.48 833.94 33.70 o -2 6 -6 1018.23 1019.48 48.45 o 0 6 -6 293.63 358.11 23.02 o 2 6 -6 2950.84 2885.20 117.86 o 4 6 -6 589.31 637.09 45.50 o 6 6 -6 1009.18 1259.64 84.71 o 8 6 -6 175.95 247.22 35.16 o -9 7 -6 298.23 335.59 32.50 o -7 7 -6 752.61 746.92 35.33 o -5 7 -6 3489.09 3173.37 111.45 o -3 7 -6 1175.42 1212.96 54.68 o -1 7 -6 1485.11 1582.49 58.65 o 1 7 -6 2190.56 2184.14 81.69 o 3 7 -6 3730.18 3774.53 162.38 o 5 7 -6 1209.67 1264.91 87.67 o 7 7 -6 168.07 367.72 43.18 o -10 8 -6 45.48 64.27 35.92 o -6 8 -6 1985.97 1905.68 92.23 o -4 8 -6 2008.36 1918.00 71.59 o -2 8 -6 123.85 171.07 15.12 o 0 8 -6 374.23 457.50 40.03 o 2 8 -6 7775.36 7484.93 266.08 o 4 8 -6 1205.90 1279.48 48.49 o 6 8 -6 219.23 274.05 28.50 o 8 8 -6 1407.33 1562.05 68.50 o -9 9 -6 226.32 305.64 40.15 o -7 9 -6 606.09 885.89 52.92 o -5 9 -6 2983.53 2894.93 111.16 o -3 9 -6 238.95 235.25 24.20 o -1 9 -6 501.22 742.10 73.06 o 1 9 -6 6009.23 5732.17 268.57 o 3 9 -6 5567.30 5431.65 235.02 o 5 9 -6 405.31 415.99 38.96 o 7 9 -6 892.65 1024.65 52.11 o 9 9 -6 4776.52 5117.74 196.71 o -8 10 -6 90.40 191.09 34.40 o -6 10 -6 2005.28 2247.00 96.20 o -4 10 -6 1216.47 1228.88 51.57 o -2 10 -6 13.57 33.45 16.52 o 0 10 -6 1524.80 1579.94 68.56 o 2 10 -6 5768.06 5612.47 205.56 o 4 10 -6 1401.98 1524.03 76.75 o 6 10 -6 229.69 277.06 25.43 o 8 10 -6 2635.86 2899.89 117.11 o 10 10 -6 2582.37 2793.02 182.90 o -7 11 -6 733.93 840.38 49.06 o -5 11 -6 2328.47 2296.57 88.12 o -3 11 -6 1044.60 1015.53 43.69 o -1 11 -6 352.45 390.11 26.34 o 1 11 -6 2871.31 2868.92 108.11 o 3 11 -6 2608.46 2730.65 98.25 o 5 11 -6 80.58 130.19 22.67 o 7 11 -6 282.03 403.47 34.81 o 9 11 -6 1550.16 1708.10 79.93 o -6 12 -6 869.82 899.52 44.01 o -4 12 -6 568.75 577.88 32.82 o -2 12 -6 77.66 76.17 17.20 o 0 12 -6 873.10 882.61 42.50 o 2 12 -6 1851.99 1841.73 72.35 o 4 12 -6 601.35 702.64 62.15 o 6 12 -6 144.67 175.35 24.91 o 8 12 -6 900.14 1060.63 63.01 o -5 13 -6 182.74 204.59 34.06 o -3 13 -6 265.85 275.67 46.13 o -1 13 -6 346.43 355.91 67.90 o 1 13 -6 785.79 806.74 62.40 o 3 13 -6 603.99 645.42 79.42 o 5 13 -6 533.21 575.44 49.11 o 7 13 -6 657.07 696.77 44.17 o -2 14 -6 533.80 599.41 51.14 o 0 14 -6 237.21 227.35 33.67 o 2 14 -6 281.34 283.85 34.98 o 4 14 -6 785.48 869.21 88.89 o -13 1 -5 107.70 110.93 28.49 o -11 1 -5 150.86 153.10 18.04 o -9 1 -5 860.21 861.87 33.05 o -7 1 -5 2429.56 2295.44 72.40 o -5 1 -5 1958.53 2052.88 62.93 o -3 1 -5 1311.94 1366.23 49.93 o -1 1 -5 6123.15 6163.29 206.95 o 1 1 -5 3448.33 3609.25 116.92 o 3 1 -5 2667.56 2725.48 92.98 o 5 1 -5 913.33 970.74 44.36 o 7 1 -5 1511.46 1501.55 67.33 o 9 1 -5 1402.01 1323.82 62.01 o 11 1 -5 255.09 266.77 24.32 o 13 1 -5 59.03 62.34 22.03 o 15 1 -5 101.46 82.88 26.91 o -12 2 -5 94.07 88.00 20.95 o -10 2 -5 723.71 706.42 35.02 o -8 2 -5 2181.59 2153.21 68.12 o -6 2 -5 1586.60 1529.76 47.38 o -4 2 -5 260.06 275.53 16.30 o -2 2 -5 3355.16 3352.49 117.85 o 0 2 -5 6191.30 6419.28 265.44 o 2 2 -5 4051.68 4299.25 140.61 o 4 2 -5 791.05 786.52 33.22 o 6 2 -5 4244.18 4403.14 202.89 o 8 2 -5 3247.87 3342.60 142.51 o 12 2 -5 619.44 662.45 44.32 o 14 2 -5 655.15 666.90 46.87 o -13 3 -5 127.11 118.89 31.36 o -11 3 -5 356.00 386.30 28.53 o -9 3 -5 1232.21 1308.63 53.21 o -7 3 -5 1143.93 1137.12 43.84 o -5 3 -5 92.55 83.05 10.68 o -3 3 -5 5916.03 5954.20 222.14 o -1 3 -5 10381.17 10628.17 446.13 o 1 3 -5 4750.04 4693.29 190.48 o 3 3 -5 1344.39 1318.47 48.42 o 5 3 -5 10430.10 10602.96 724.60 o 7 3 -5 7504.03 7465.99 338.03 o 9 3 -5 2257.15 2329.63 104.09 o 11 3 -5 784.95 760.71 50.81 o 13 3 -5 2398.12 2350.92 171.64 o -12 4 -5 66.54 69.59 20.23 o -10 4 -5 1006.96 1092.91 47.84 o -8 4 -5 1692.09 1704.80 57.58 o -6 4 -5 810.67 805.80 31.10 o -4 4 -5 2077.14 2185.96 85.82 o -2 4 -5 10466.29 10463.00 455.63 o 0 4 -5 10795.13 10732.33 437.15 o 2 4 -5 1575.07 1562.82 61.73 o 4 4 -5 6693.45 6417.44 312.12 o 6 4 -5 15294.88 14942.64 1012.68 o 8 4 -5 5477.19 5431.23 339.25 o 10 4 -5 543.18 584.15 56.52 o 12 4 -5 2372.18 2242.88 175.29 o 14 4 -5 2293.21 2243.62 158.20 o -11 5 -5 367.76 431.30 29.22 o -9 5 -5 2496.52 2508.89 92.63 o -7 5 -5 4789.84 4505.93 138.32 o -5 5 -5 2946.39 3012.94 100.56 o -3 5 -5 3964.04 3802.80 166.97 o -1 5 -5 10595.96 10521.32 428.91 o 1 5 -5 12423.68 12444.00 483.63 o 3 5 -5 1797.11 1864.90 69.57 o 5 5 -5 5532.48 5408.13 377.09 o 7 5 -5 7865.35 7982.22 487.49 o 9 5 -5 3100.91 3152.30 196.69 o 11 5 -5 479.18 491.53 58.50 o 13 5 -5 1985.83 1827.06 140.58 o -12 6 -5 339.70 374.91 34.69 o -10 6 -5 1127.10 1148.21 63.61 o -8 6 -5 3079.41 2994.82 94.56 o -6 6 -5 5142.90 5123.04 162.98 o -4 6 -5 2647.46 2478.06 86.64 o -2 6 -5 7006.47 6873.16 279.21 o 0 6 -5 10880.76 10566.99 417.56 o 2 6 -5 7448.62 7460.23 272.95 o 4 6 -5 2417.59 2457.25 91.21 o 6 6 -5 5438.93 5674.64 253.91 o 8 6 -5 4543.73 4590.95 272.20 o 12 6 -5 862.27 776.73 77.68 o 14 6 -5 992.48 911.12 86.14 o -11 7 -5 83.95 115.60 20.30 o -9 7 -5 560.90 586.62 31.72 o -7 7 -5 686.86 695.64 38.53 o -5 7 -5 400.63 410.09 19.77 o -3 7 -5 1917.50 1766.80 71.79 o -1 7 -5 4525.01 4271.81 155.22 o 1 7 -5 1930.70 1890.68 64.22 o 3 7 -5 1299.24 1303.43 64.29 o 5 7 -5 5326.35 5417.00 258.52 o 7 7 -5 3017.90 3185.19 146.19 o 9 7 -5 1007.71 1073.14 46.66 o 11 7 -5 943.63 894.34 86.23 o 13 7 -5 1340.40 1222.93 106.64 o -10 8 -5 265.83 318.42 30.12 o -8 8 -5 220.20 241.81 15.70 o -6 8 -5 173.12 209.89 14.05 o -4 8 -5 1331.75 1356.76 54.75 o -2 8 -5 2831.86 2787.40 104.69 o 0 8 -5 678.97 625.09 29.33 o 2 8 -5 1370.48 1392.40 71.11 o 4 8 -5 4909.85 4821.60 223.25 o 6 8 -5 3655.31 3836.75 150.91 o 8 8 -5 969.18 989.09 46.93 o 10 8 -5 1104.14 1092.00 93.68 o 12 8 -5 1599.21 1535.54 123.08 o -11 9 -5 113.59 103.81 27.61 o -9 9 -5 23.02 18.35 22.36 o -7 9 -5 21.74 21.68 14.14 o -5 9 -5 850.96 820.92 38.49 o -3 9 -5 1409.08 1366.08 55.72 o -1 9 -5 145.31 127.18 14.82 o 1 9 -5 148.10 136.73 20.97 o 3 9 -5 1873.64 1865.23 72.03 o 5 9 -5 755.73 733.81 37.11 o 7 9 -5 18.56 16.03 16.67 o 9 9 -5 121.73 119.69 19.15 o 11 9 -5 734.29 741.55 75.93 o -10 10 -5 354.86 392.09 35.26 o -8 10 -5 49.32 54.37 16.23 o -6 10 -5 188.00 184.59 18.29 o -4 10 -5 1508.44 1449.71 57.20 o -2 10 -5 1110.21 1061.30 45.52 o 0 10 -5 689.81 626.23 31.45 o 2 10 -5 654.71 644.67 31.72 o 4 10 -5 2455.44 2505.44 116.52 o 6 10 -5 635.62 736.88 37.23 o 8 10 -5 364.37 381.64 30.10 o 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