# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 382.00 _exptl_crystal_F_000 812.00 _reflns_d_resolution_high 0.6615 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.8852 _cell_length_b 7.9657 _cell_length_c 13.7739 _cell_angle_alpha 82.358 _cell_angle_beta 81.509 _cell_angle_gamma 65.528 _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 1 0 0 40.20 21.74 12.14 o 2 0 0 19112.83 17608.42 297.69 o 3 0 0 3370.19 2945.36 93.28 o 4 0 0 6416.59 6270.46 221.37 o 5 0 0 10472.35 10383.11 481.14 o 6 0 0 6157.00 6273.89 212.45 o 7 0 0 2.53 2.45 84.74 o 8 0 0 347.40 443.31 104.36 o 9 0 0 6127.89 6355.70 271.04 o 10 0 0 398.40 130.75 148.89 o -10 1 0 2217.43 2322.05 222.22 o -9 1 0 55.67 38.19 122.16 o -8 1 0 246.56 295.46 104.40 o -7 1 0 1733.23 1658.61 119.51 o -6 1 0 7413.20 7183.58 248.43 o -5 1 0 224.03 267.49 76.45 o -4 1 0 25843.00 23447.26 865.90 o -3 1 0 9902.88 8296.62 240.56 o -2 1 0 4597.13 4704.62 129.55 o -1 1 0 34991.11 33815.55 904.99 o 0 1 0 608.58 835.57 116.33 o 1 1 0 45973.89 40137.21 1284.32 o 2 1 0 3277.73 3157.94 70.98 o 3 1 0 1118.51 922.67 47.05 o 4 1 0 4233.25 4458.80 98.04 o 5 1 0 28251.64 28056.11 767.96 o 6 1 0 743.98 804.68 96.61 o 7 1 0 5323.95 4836.49 227.69 o 8 1 0 3525.10 3896.88 207.68 o 9 1 0 244.53 246.60 102.96 o 10 1 0 9374.62 9681.88 352.95 o 11 1 0 290.61 292.11 235.40 o -9 2 0 149.68 57.77 127.27 o -8 2 0 13.30 214.98 111.41 o -7 2 0 7079.04 7044.60 353.48 o -6 2 0 2159.96 2009.38 122.52 o -5 2 0 24128.81 22972.86 750.12 o -4 2 0 4813.56 4570.88 152.00 o -3 2 0 8439.42 7505.47 296.32 o -2 2 0 40226.51 36853.33 896.14 o -1 2 0 5380.33 5975.91 121.77 o 0 2 0 13820.67 16088.33 411.12 o 1 2 0 6702.74 8081.80 200.20 o 2 2 0 29193.90 29859.98 851.86 o 3 2 0 5050.28 5011.52 149.46 o 4 2 0 21129.42 19289.12 340.50 o 5 2 0 432.95 796.24 89.62 o 6 2 0 10181.00 9543.43 241.39 o 7 2 0 6467.06 6788.32 253.59 o 8 2 0 947.18 798.45 100.84 o 9 2 0 6818.28 7106.07 367.41 o 10 2 0 342.43 266.64 207.18 o 11 2 0 1428.19 1245.61 195.97 o -9 3 0 671.26 597.10 183.40 o -8 3 0 3311.35 3582.96 203.83 o -7 3 0 1.23 78.42 105.38 o -6 3 0 9116.04 9026.08 401.71 o -5 3 0 634.61 728.76 97.84 o -4 3 0 10966.86 10625.72 484.50 o -3 3 0 4421.09 3981.86 119.94 o -2 3 0 5270.48 5549.45 183.98 o -1 3 0 14093.66 14140.66 426.09 o 0 3 0 20052.06 22497.96 380.91 o 1 3 0 289.07 405.79 31.55 o 2 3 0 918.96 928.31 42.92 o 3 3 0 15618.22 13633.52 305.55 o 4 3 0 225.77 464.67 73.34 o 5 3 0 43298.27 40651.23 2140.24 o 6 3 0 63.43 90.98 50.89 o 7 3 0 962.86 941.34 60.42 o 8 3 0 8419.64 8793.52 291.37 o 9 3 0 708.61 577.01 194.87 o 10 3 0 3904.56 4341.17 323.85 o 11 3 0 1160.75 1001.90 253.74 o -8 4 0 40.52 38.18 169.98 o -7 4 0 8944.15 9602.54 610.45 o -6 4 0 32.12 117.91 97.20 o -5 4 0 2268.59 2089.50 122.33 o -4 4 0 3282.44 3046.98 118.26 o -3 4 0 2569.95 2371.12 121.17 o -2 4 0 2538.97 2432.15 113.16 o -1 4 0 11776.14 11751.71 267.31 o 0 4 0 3691.08 3726.95 100.85 o 1 4 0 5379.07 5745.83 119.19 o 2 4 0 15635.34 16087.64 342.52 o 3 4 0 187.35 302.10 39.73 o 4 4 0 26952.99 26915.71 1091.48 o 5 4 0 4907.64 4409.71 219.00 o 6 4 0 9036.00 8855.61 478.55 o 7 4 0 482.07 458.33 92.31 o 8 4 0 1335.92 1059.29 148.58 o 9 4 0 911.76 836.06 124.62 o 10 4 0 3720.89 3513.44 292.75 o 11 4 0 41.27 8.52 279.83 o -7 5 0 536.82 485.09 190.34 o -6 5 0 3232.14 3095.10 236.87 o -5 5 0 161.72 80.19 97.55 o -4 5 0 800.38 675.24 87.03 o -3 5 0 489.00 452.63 97.58 o -2 5 0 14827.54 14652.77 578.45 o -1 5 0 1146.92 1214.26 82.31 o 0 5 0 20369.76 20019.20 423.77 o 1 5 0 18603.65 19055.48 447.51 o 2 5 0 1989.76 1848.69 77.80 o 3 5 0 31410.89 33047.52 622.11 o 4 5 0 2230.87 2295.88 95.58 o 5 5 0 5759.04 5891.12 298.43 o 6 5 0 2593.28 2345.43 251.17 o 7 5 0 2701.97 2526.45 300.68 o 8 5 0 1786.37 1695.37 130.16 o 9 5 0 9237.76 9091.80 433.04 o 10 5 0 318.75 325.16 200.57 o 11 5 0 1465.67 1547.22 264.65 o -6 6 0 1392.05 1198.75 213.74 o -5 6 0 428.18 583.35 132.17 o -4 6 0 104.35 80.27 111.88 o -3 6 0 9601.88 9690.38 527.96 o -2 6 0 2.06 84.09 90.32 o -1 6 0 6363.09 5989.28 231.44 o 0 6 0 1386.69 1485.47 109.63 o 1 6 0 6805.62 6593.57 195.95 o 2 6 0 10784.95 10181.07 311.00 o 3 6 0 286.01 286.89 62.50 o 4 6 0 11673.83 12359.36 309.30 o 5 6 0 4593.39 4325.07 152.48 o 6 6 0 3205.73 3000.81 273.26 o 7 6 0 356.55 312.74 214.00 o 8 6 0 9604.99 9496.30 489.48 o 9 6 0 185.43 200.09 141.92 o 10 6 0 5364.58 5802.21 518.70 o 11 6 0 1137.09 1271.61 243.10 o -5 7 0 463.20 497.29 191.06 o -4 7 0 7349.35 7955.35 486.20 o -3 7 0 33.81 74.43 119.16 o -2 7 0 12397.58 13749.55 619.86 o -1 7 0 59.60 84.48 111.08 o 0 7 0 449.04 440.76 133.45 o 1 7 0 5082.56 4946.10 176.78 o 2 7 0 8061.14 7770.42 454.19 o 3 7 0 2113.50 2237.67 112.11 o 4 7 0 4443.89 4687.08 148.40 o 5 7 0 1836.09 1914.48 125.39 o 6 7 0 91.29 -8.09 123.17 o 7 7 0 13339.20 13265.60 780.10 o 8 7 0 2.02 -44.68 225.57 o 9 7 0 6387.58 6679.29 507.11 o 10 7 0 336.59 445.64 256.77 o 11 7 0 2.44 131.98 225.02 o -4 8 0 1.78 -49.14 206.02 o -3 8 0 5429.84 6096.54 295.80 o -2 8 0 14.24 229.53 123.98 o -1 8 0 2107.79 2110.27 194.58 o 0 8 0 90.50 106.38 137.31 o 1 8 0 1969.63 1809.54 160.68 o 2 8 0 2617.06 2679.13 185.93 o 3 8 0 16832.08 17865.13 797.71 o 4 8 0 48.01 68.79 68.22 o 5 8 0 6300.33 6398.60 215.85 o 6 8 0 11273.73 12369.99 417.57 o 7 8 0 1101.32 1002.72 124.33 o 8 8 0 6251.38 6314.37 469.27 o 9 8 0 485.25 463.97 282.61 o 10 8 0 380.27 373.58 299.67 o 11 8 0 996.23 771.02 342.04 o -3 9 0 886.19 964.72 265.54 o -2 9 0 364.69 285.97 147.55 o -1 9 0 31.78 -16.30 129.75 o 0 9 0 974.77 999.78 165.47 o 1 9 0 5.02 66.01 149.37 o 2 9 0 9360.59 9760.67 315.97 o 3 9 0 12.51 -12.73 93.26 o 4 9 0 2396.70 2608.83 176.26 o 5 9 0 3061.82 3328.97 204.60 o 6 9 0 397.81 469.13 202.97 o 7 9 0 4778.83 5319.46 260.26 o 8 9 0 576.42 520.01 208.35 o 9 9 0 114.36 162.37 204.77 o 10 9 0 65.37 179.08 189.49 o -1 10 0 531.91 638.79 269.34 o 0 10 0 46.39 43.13 167.13 o 1 10 0 6347.67 6940.48 321.71 o 2 10 0 4.75 2.90 152.78 o 3 10 0 6219.55 6582.11 342.17 o 4 10 0 1025.27 1407.06 248.94 o 5 10 0 145.76 15.18 206.86 o 6 10 0 4325.25 4638.94 275.68 o 7 10 0 3028.63 2923.98 218.78 o 8 10 0 922.60 817.53 302.79 o 9 10 0 100.79 45.71 212.23 o 1 11 0 20.60 -25.56 205.76 o 2 11 0 3532.18 3656.38 263.24 o 3 11 0 6.11 -109.58 169.08 o 4 11 0 60.71 169.30 235.62 o 5 11 0 267.87 210.63 217.15 o 6 11 0 1444.96 1557.40 251.73 o 7 11 0 680.93 620.52 168.73 o 8 11 0 2383.96 2401.82 312.19 o -8 -11 1 268.79 104.60 206.79 o -7 -11 1 2874.83 2845.93 305.47 o -6 -11 1 650.67 430.81 227.49 o -5 -11 1 34.05 145.36 214.67 o -4 -11 1 609.87 629.78 249.10 o -3 -11 1 4447.57 4574.16 362.15 o -2 -11 1 90.16 73.67 170.20 o -1 -11 1 2225.92 2493.75 305.65 o -9 -10 1 187.40 63.73 204.39 o -8 -10 1 1302.95 1206.72 235.30 o -7 -10 1 4706.53 4792.21 257.41 o -6 -10 1 66.25 44.86 144.34 o -5 -10 1 1034.78 1377.06 246.64 o -4 -10 1 2262.01 2444.45 266.53 o -3 -10 1 152.98 44.67 144.44 o -2 -10 1 10369.43 10491.71 413.23 o -1 -10 1 3.45 24.94 173.08 o 0 -10 1 1836.53 1816.01 213.96 o 1 -10 1 205.25 152.24 234.65 o -10 -9 1 50.26 -124.20 210.07 o -9 -9 1 168.23 188.01 200.99 o -8 -9 1 4424.12 4702.03 305.93 o -7 -9 1 8.34 116.75 105.69 o -6 -9 1 6782.16 7207.08 252.57 o -5 -9 1 3333.19 3430.10 158.07 o -4 -9 1 13.14 72.43 91.85 o -3 -9 1 5888.51 5815.84 212.49 o -2 -9 1 722.36 598.03 122.89 o -1 -9 1 2759.59 2596.28 166.55 o 0 -9 1 331.54 507.85 171.08 o 1 -9 1 31.89 102.63 173.49 o 2 -9 1 200.54 72.05 190.96 o 3 -9 1 3193.43 2808.69 509.69 o -11 -8 1 31.18 31.54 305.40 o -10 -8 1 3.11 37.80 202.81 o -9 -8 1 6675.18 7129.21 400.65 o -8 -8 1 10.02 -64.95 182.63 o -7 -8 1 7459.31 7846.60 299.59 o -6 -8 1 224.56 285.24 97.67 o -5 -8 1 980.51 1014.88 108.26 o -4 -8 1 6160.91 6192.42 181.98 o -3 -8 1 857.00 816.46 102.92 o -2 -8 1 4898.07 4815.61 185.62 o -1 -8 1 2040.30 1989.72 173.46 o 0 -8 1 1244.08 1120.70 124.24 o 1 -8 1 166.20 75.72 113.75 o 2 -8 1 7850.21 8672.52 372.58 o 3 -8 1 143.16 195.22 138.16 o 4 -8 1 2276.71 2266.51 392.26 o -11 -7 1 1261.99 1506.00 386.68 o -10 -7 1 4088.05 4499.45 481.77 o -9 -7 1 62.77 -1.02 152.91 o -8 -7 1 10602.40 10891.71 681.46 o -7 -7 1 44.72 113.62 199.96 o -6 -7 1 2488.66 2622.99 229.87 o -5 -7 1 2373.96 2199.52 126.03 o -4 -7 1 2695.69 2770.49 112.68 o -3 -7 1 3776.23 3897.34 130.19 o -2 -7 1 4575.25 4457.25 167.97 o -1 -7 1 57.81 4.49 87.99 o 0 -7 1 1911.04 1946.75 132.77 o 1 -7 1 11283.87 12315.62 441.29 o 2 -7 1 138.90 276.73 121.88 o 3 -7 1 9703.83 11341.02 621.10 o 4 -7 1 32.58 -17.67 117.15 o 5 -7 1 133.31 284.05 194.26 o -11 -6 1 1675.53 1877.57 280.76 o -10 -6 1 34.08 90.90 251.07 o -9 -6 1 6398.33 7027.02 380.35 o -8 -6 1 294.85 256.38 125.00 o -7 -6 1 2755.56 2367.42 274.23 o -6 -6 1 524.38 423.58 166.58 o -5 -6 1 1749.97 1773.75 70.65 o -4 -6 1 6740.10 6349.97 205.38 o -3 -6 1 15755.31 16196.88 542.28 o -2 -6 1 2263.72 2174.11 94.16 o -1 -6 1 7273.06 6842.40 222.47 o 0 -6 1 11151.88 11074.44 399.10 o 1 -6 1 721.92 685.57 104.07 o 2 -6 1 16259.11 16083.55 539.95 o 3 -6 1 97.15 217.10 103.11 o 4 -6 1 892.79 858.83 128.96 o 5 -6 1 700.99 640.41 134.67 o 6 -6 1 1145.39 1164.14 202.06 o -11 -5 1 4.19 -76.65 240.63 o -10 -5 1 4409.65 4872.01 738.71 o -9 -5 1 1286.13 1256.04 303.16 o -8 -5 1 3138.88 3086.67 215.11 o -7 -5 1 226.84 299.37 209.31 o -6 -5 1 2445.02 2317.48 269.44 o -5 -5 1 3394.77 3251.78 138.92 o -4 -5 1 30519.68 30663.37 685.27 o -3 -5 1 7.22 -23.74 39.58 o -2 -5 1 29047.15 29631.88 647.60 o -1 -5 1 23905.48 23739.54 582.88 o 0 -5 1 2228.50 1957.27 80.71 o 1 -5 1 15781.76 15601.90 379.59 o 2 -5 1 4581.47 4271.46 158.49 o 3 -5 1 1112.84 1024.75 86.43 o 4 -5 1 10.68 93.46 100.68 o 5 -5 1 2315.66 2281.46 149.77 o 6 -5 1 1800.86 1735.18 205.31 o 7 -5 1 6049.13 6118.26 543.23 o -11 -4 1 1437.50 1176.68 249.86 o -10 -4 1 1872.47 1821.99 246.63 o -9 -4 1 2180.46 2111.50 241.76 o -8 -4 1 5592.01 5593.63 262.39 o -7 -4 1 561.83 720.59 124.36 o -6 -4 1 613.03 553.73 139.14 o -5 -4 1 35836.66 33398.71 1082.76 o -4 -4 1 15.20 64.33 42.60 o -3 -4 1 26936.78 26525.63 430.30 o -2 -4 1 4520.54 3906.83 82.71 o -1 -4 1 80.73 60.58 33.37 o 0 -4 1 20617.50 20454.01 393.90 o 1 -4 1 1077.72 925.13 53.92 o 2 -4 1 2680.72 2389.77 266.45 o 3 -4 1 1351.14 1226.78 86.51 o 4 -4 1 6345.17 5853.53 237.00 o 5 -4 1 295.47 336.70 76.77 o 6 -4 1 7938.20 8098.00 508.22 o 7 -4 1 0.31 117.69 136.26 o 8 -4 1 2862.25 2813.66 248.05 o -11 -3 1 2535.10 3146.01 311.01 o -10 -3 1 2007.45 2162.43 303.53 o -9 -3 1 3823.70 3639.17 277.18 o -8 -3 1 378.09 347.25 95.48 o -7 -3 1 3400.08 3084.38 99.67 o -6 -3 1 33423.62 33354.16 688.86 o -5 -3 1 269.14 291.87 118.07 o -4 -3 1 35781.92 33411.92 893.93 o -3 -3 1 3334.26 2910.80 89.86 o -2 -3 1 1279.64 1507.68 43.07 o -1 -3 1 4870.54 5116.46 83.06 o 0 -3 1 62585.50 71076.34 1305.15 o 1 -3 1 3364.06 3507.66 99.26 o 2 -3 1 20436.15 19507.86 688.62 o 3 -3 1 2438.73 2244.50 83.74 o 4 -3 1 57.22 129.52 63.46 o 5 -3 1 13433.57 12881.03 926.23 o 6 -3 1 6.83 45.22 113.62 o 7 -3 1 6059.96 5945.61 425.03 o 8 -3 1 978.01 1133.55 185.67 o 9 -3 1 242.71 256.28 167.53 o -11 -2 1 163.27 249.61 172.96 o -10 -2 1 6806.89 7163.33 332.46 o -9 -2 1 29.52 32.29 122.32 o -8 -2 1 5463.24 5309.86 226.41 o -7 -2 1 6480.91 6350.59 199.20 o -6 -2 1 1712.85 1754.78 84.73 o -5 -2 1 42002.64 43061.94 732.47 o -4 -2 1 1631.68 1799.78 58.83 o -3 -2 1 218.09 211.19 54.63 o -2 -2 1 480.75 543.42 24.95 o -1 -2 1 26057.33 26933.52 400.88 o 0 -2 1 2855.02 3771.68 63.89 o 1 -2 1 28227.78 28049.33 763.19 o 2 -2 1 6052.86 5377.09 106.04 o 3 -2 1 20515.54 19316.57 553.09 o 4 -2 1 23101.12 20309.49 644.08 o 5 -2 1 2017.70 1984.13 110.49 o 6 -2 1 9011.33 8259.61 379.99 o 7 -2 1 1003.30 893.78 113.69 o 8 -2 1 586.98 489.39 117.64 o 9 -2 1 356.19 194.96 133.38 o -11 -1 1 2782.99 2867.81 296.41 o -10 -1 1 86.05 8.26 135.29 o -9 -1 1 4780.92 4752.96 243.47 o -8 -1 1 4493.46 4547.47 186.04 o -7 -1 1 1229.45 1166.25 115.43 o -6 -1 1 7343.49 6456.98 203.68 o -5 -1 1 9611.01 9950.04 383.81 o -4 -1 1 1546.39 1819.00 72.95 o -3 -1 1 3773.96 3386.89 75.55 o -2 -1 1 18016.55 18623.09 749.52 o -1 -1 1 119.43 90.45 12.46 o 0 -1 1 68856.03 74319.55 920.95 o 1 -1 1 513.37 362.13 19.64 o 2 -1 1 2964.07 2609.89 49.81 o 3 -1 1 8076.05 6650.04 141.38 o 4 -1 1 563.87 431.89 46.28 o 5 -1 1 21314.38 19892.98 704.61 o 6 -1 1 1662.64 1581.77 110.31 o 7 -1 1 57.11 49.48 84.59 o 8 -1 1 280.98 269.24 105.94 o 9 -1 1 3698.33 3724.54 196.03 o 10 -1 1 216.92 198.28 171.92 o -10 0 1 4646.74 4915.88 238.03 o -9 0 1 4.15 -34.81 100.59 o -8 0 1 291.13 251.05 94.96 o -7 0 1 4870.99 4653.45 163.84 o -6 0 1 8317.94 8136.61 242.41 o -5 0 1 3572.15 3404.93 123.05 o -4 0 1 14182.00 13168.78 421.24 o -3 0 1 6646.32 5894.92 183.58 o -2 0 1 2937.86 1987.73 73.44 o -1 0 1 66802.79 70998.58 1227.55 o 0 0 1 26.90 17.23 5.04 o 1 0 1 49842.99 46373.84 1894.44 o 2 0 1 6602.78 6617.57 84.53 o 3 0 1 3609.94 3450.79 64.40 o 4 0 1 7644.65 7461.67 312.03 o 5 0 1 14042.83 13255.55 754.59 o 6 0 1 4902.92 4731.44 242.08 o 7 0 1 1888.04 1659.54 127.85 o 8 0 1 6850.27 6577.35 271.34 o 9 0 1 0.80 40.18 109.51 o 10 0 1 8946.31 10094.08 381.06 o -10 1 1 47.39 39.15 153.96 o -9 1 1 893.08 921.48 136.58 o -8 1 1 50.89 -10.55 104.78 o -7 1 1 7816.64 7504.65 277.86 o -6 1 1 170.08 152.21 81.60 o -5 1 1 22757.09 20376.77 629.66 o -4 1 1 1782.25 1457.09 76.66 o -3 1 1 7048.13 6175.66 341.43 o -2 1 1 27427.69 25672.09 1493.26 o 0 1 1 57348.25 61616.82 2038.27 o 1 1 1 58.27 68.84 52.31 o 2 1 1 409.17 347.37 19.46 o 3 1 1 5215.77 4954.14 91.19 o 4 1 1 19843.79 19282.46 374.34 o 5 1 1 1582.00 1875.74 142.42 o 6 1 1 19524.13 18576.18 490.71 o 7 1 1 2606.62 2327.50 134.87 o 8 1 1 1520.96 1542.80 130.79 o 9 1 1 5486.69 5544.63 274.12 o 10 1 1 362.46 338.16 183.49 o 11 1 1 2677.11 3126.90 654.55 o -9 2 1 44.35 2.39 125.38 o -8 2 1 3111.73 2719.57 158.80 o -7 2 1 229.63 187.41 93.95 o -6 2 1 10520.15 10777.24 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