# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' d in P4(1)2(1)2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 271.50 _exptl_crystal_F_000 980.00 _reflns_d_resolution_high 0.8408 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 6.1030 _cell_length_b 6.1030 _cell_length_c 36.8256 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 1 1 0 34098.11 38128.10 675.91 o 0 2 0 36074.80 38546.18 869.44 o 1 2 0 10580.13 10133.81 150.70 o 2 2 0 4737.27 4875.89 89.53 o 1 3 0 7749.39 7752.74 142.40 o 2 3 0 310.39 434.59 13.77 o 3 3 0 23592.93 24214.09 433.01 o 0 4 0 2315.58 2193.91 166.22 o 1 4 0 7685.19 7597.31 164.91 o 2 4 0 1833.88 1776.38 35.04 o 3 4 0 1230.08 1000.77 19.09 o 4 4 0 640.34 529.06 22.77 o 1 5 0 1504.64 1302.06 29.13 o 2 5 0 1835.82 2031.51 52.40 o 3 5 0 7824.43 7708.62 162.47 o 4 5 0 1937.29 1913.24 41.65 o 5 5 0 1757.56 1807.65 57.69 o 0 6 0 5899.70 5545.62 149.24 o 1 6 0 2719.42 2661.62 165.91 o 2 6 0 2038.11 1967.91 41.83 o 3 6 0 584.82 550.32 24.22 o 4 6 0 302.33 268.82 17.92 o 1 7 0 2.43 -32.45 32.45 o 0 1 1 20162.97 24827.02 311.33 o 1 1 1 6880.24 8483.33 107.22 o -1 2 1 4970.27 5223.43 67.22 o 0 2 1 5491.46 6120.82 70.20 o 1 2 1 4476.68 4655.33 60.16 o 2 2 1 3675.51 4005.06 52.47 o -2 3 1 10262.52 10600.40 157.80 o -1 3 1 12262.04 12254.84 188.94 o 0 3 1 14449.85 15399.48 195.39 o 1 3 1 12875.66 12694.11 161.41 o 2 3 1 10423.73 10845.01 138.59 o 3 3 1 1977.23 2003.93 28.40 o -3 4 1 7148.85 7286.76 110.17 o -2 4 1 1693.92 1792.83 33.60 o -1 4 1 4892.87 4978.98 171.66 o 0 4 1 5784.63 5774.52 108.58 o 1 4 1 5145.97 5204.91 192.91 o 2 4 1 1787.91 1791.24 25.86 o 3 4 1 7340.92 7383.19 127.59 o 4 4 1 598.67 491.79 15.75 o -4 5 1 2424.39 2376.14 59.17 o -3 5 1 1383.26 1277.79 43.89 o -2 5 1 2699.66 2663.66 74.70 o -1 5 1 993.11 968.22 22.14 o 0 5 1 2933.55 2743.72 54.91 o 1 5 1 1073.30 990.62 59.37 o 2 5 1 2810.09 2783.96 135.15 o 3 5 1 1170.22 1145.48 47.01 o 4 5 1 2549.83 2440.87 81.48 o 5 5 1 1027.51 953.21 25.69 o -4 6 1 626.16 647.22 27.61 o -3 6 1 541.00 539.17 24.22 o -2 6 1 1817.69 1840.91 39.59 o -1 6 1 3062.49 2931.26 115.00 o 0 6 1 1849.92 1888.25 40.28 o 1 6 1 3128.42 3027.35 66.24 o 2 6 1 1685.04 1653.44 60.60 o 3 6 1 595.93 619.60 26.16 o 4 6 1 649.94 601.69 26.16 o -1 7 1 300.90 279.54 31.48 o 0 7 1 2370.90 2329.46 69.59 o 1 7 1 258.84 219.21 39.72 o 0 1 2 4961.59 4178.13 99.31 o 1 1 2 18856.05 17154.68 215.77 o -1 2 2 970.79 815.79 14.00 o 0 2 2 4235.29 4871.50 62.76 o 1 2 2 745.08 615.60 26.73 o 2 2 2 24831.23 24530.63 309.23 o -2 3 2 8417.61 8528.35 165.11 o -1 3 2 1705.98 1913.15 23.83 o 0 3 2 26877.04 27103.65 341.75 o 1 3 2 1602.33 1769.83 38.06 o 2 3 2 8897.52 9235.66 131.36 o 3 3 2 1535.44 1443.11 21.35 o -3 4 2 626.47 634.55 24.52 o -2 4 2 11367.71 11586.37 217.23 o -1 4 2 573.34 619.46 14.90 o 0 4 2 576.31 676.01 37.63 o 1 4 2 501.84 559.11 19.72 o 2 4 2 11042.20 11080.32 226.85 o 3 4 2 688.15 667.61 14.20 o 4 4 2 8498.29 8247.78 153.06 o -4 5 2 63.72 64.59 7.85 o -3 5 2 40.93 38.52 8.96 o -2 5 2 1807.54 1796.14 26.90 o -1 5 2 4671.83 4725.61 95.68 o 0 5 2 4118.89 4185.28 80.38 o 1 5 2 4627.17 4497.99 210.41 o 2 5 2 1753.03 1893.87 84.13 o 3 5 2 40.27 54.48 20.58 o 4 5 2 41.57 45.13 7.17 o 5 5 2 1932.26 1828.61 40.94 o -4 6 2 571.38 538.68 24.22 o -3 6 2 3619.67 3461.67 97.55 o -2 6 2 1023.23 903.31 22.96 o -1 6 2 684.50 618.19 17.30 o 0 6 2 33.75 15.98 5.48 o 1 6 2 718.37 623.20 18.12 o 2 6 2 1105.85 991.04 42.89 o 3 6 2 3550.95 3490.16 98.51 o 4 6 2 636.07 587.15 26.16 o -1 7 2 3933.29 4010.24 150.46 o 0 7 2 95.30 128.36 13.56 o 1 7 2 4116.83 4151.20 81.51 o 0 1 3 30879.16 35186.03 440.99 o 1 1 3 3604.48 4364.83 62.33 o -1 2 3 3646.51 3705.67 43.13 o 0 2 3 20467.42 22822.14 287.36 o 1 2 3 3290.32 3331.00 67.06 o 2 2 3 8145.12 8339.56 106.72 o -2 3 3 7043.71 7004.51 117.99 o -1 3 3 9253.96 9718.35 111.13 o 0 3 3 4716.18 4666.92 54.69 o 1 3 3 9754.80 10048.96 314.91 o 2 3 3 6375.37 6387.01 90.47 o 3 3 3 255.74 227.44 5.97 o -3 4 3 4527.30 4533.04 77.22 o -2 4 3 1241.87 1258.56 19.57 o -1 4 3 963.89 990.09 36.94 o 0 4 3 7228.39 6940.42 116.24 o 1 4 3 830.45 837.40 26.49 o 2 4 3 1395.77 1440.95 26.17 o 3 4 3 4524.77 4405.10 105.93 o 4 4 3 75.76 101.74 28.82 o -4 5 3 2728.74 2645.22 82.22 o -3 5 3 1702.07 1685.21 58.28 o -2 5 3 3680.60 3720.72 85.76 o -1 5 3 6112.66 6191.23 263.02 o 0 5 3 1815.35 1720.99 36.67 o 1 5 3 6281.19 6220.37 243.02 o 2 5 3 3470.38 3419.38 174.52 o 3 5 3 1728.15 1640.69 36.17 o 4 5 3 2879.34 2726.63 134.62 o 5 5 3 969.15 1009.81 51.60 o -4 6 3 1106.27 1081.08 38.77 o -3 6 3 730.05 693.29 27.62 o -2 6 3 1834.54 1714.29 37.01 o -1 6 3 3117.13 2903.97 58.33 o 0 6 3 803.18 780.00 39.73 o 1 6 3 3002.16 3020.59 60.90 o 2 6 3 2011.30 1850.92 45.58 o 3 6 3 721.11 786.61 67.83 o 4 6 3 1183.53 1014.25 37.31 o -1 7 3 414.25 370.63 52.80 o 0 7 3 2877.11 2997.61 61.04 o 1 7 3 365.21 289.87 15.50 o 0 0 4 53124.99 48100.91 1205.02 o 0 1 4 522.20 487.79 9.10 o 1 1 4 2065.67 2935.37 38.07 o -1 2 4 14795.36 13488.37 152.45 o 0 2 4 41483.61 44615.40 559.92 o 1 2 4 14064.03 12982.03 282.10 o 2 2 4 2440.55 2487.14 37.93 o -2 3 4 577.01 524.38 15.47 o -1 3 4 6377.50 6360.92 73.57 o 0 3 4 141.65 190.53 12.86 o 1 3 4 6490.35 6558.61 161.02 o 2 3 4 602.93 550.13 18.13 o 3 3 4 18621.72 18855.11 281.91 o -3 4 4 1053.03 1062.84 27.63 o -2 4 4 434.67 373.17 15.94 o -1 4 4 14731.85 15361.79 259.34 o 0 4 4 1759.85 1837.08 67.00 o 1 4 4 14173.77 13984.05 554.60 o 2 4 4 473.50 435.05 12.79 o 3 4 4 982.58 893.83 17.51 o 4 4 4 413.84 441.60 14.53 o -4 5 4 2003.09 1907.02 45.09 o -3 5 4 4244.65 4273.85 96.18 o -2 5 4 3934.52 4017.13 77.52 o -1 5 4 1024.81 1056.56 55.05 o 0 5 4 591.69 545.13 36.10 o 1 5 4 1024.43 1021.13 24.72 o 2 5 4 3827.42 3724.40 102.94 o 3 5 4 4465.65 4428.13 92.77 o 4 5 4 1888.80 1800.60 93.81 o 5 5 4 3206.84 3124.60 169.32 o -4 6 4 105.81 122.86 9.57 o -3 6 4 613.00 549.85 23.74 o -2 6 4 1712.51 1578.34 34.73 o -1 6 4 2022.98 1923.32 40.80 o 0 6 4 6714.63 6786.58 152.23 o 1 6 4 2085.82 2044.14 43.51 o 2 6 4 1985.63 1882.53 55.76 o 3 6 4 601.08 568.64 104.88 o 4 6 4 84.94 85.72 12.11 o -1 7 4 151.18 96.43 10.90 o 0 7 4 36.52 26.89 38.74 o 1 7 4 142.86 156.17 77.01 o 0 1 5 12985.58 14868.26 187.14 o 1 1 5 45.16 146.31 11.25 o -1 2 5 4581.92 5115.51 93.37 o 0 2 5 2258.84 2629.44 34.81 o 1 2 5 5833.69 6510.23 201.97 o 2 2 5 2278.04 2356.01 34.03 o -2 3 5 9517.22 9852.92 112.75 o -1 3 5 7704.07 7761.45 89.68 o 0 3 5 2641.93 2837.84 38.28 o 1 3 5 7805.05 7831.60 190.01 o 2 3 5 10413.60 10914.24 161.56 o 3 3 5 2786.74 2804.13 34.13 o -3 4 5 5863.52 6023.67 122.07 o -2 4 5 3159.49 3101.98 42.81 o -1 4 5 2340.95 2141.07 33.97 o 0 4 5 8386.11 8603.43 111.48 o 1 4 5 2815.61 2618.65 56.86 o 2 4 5 3194.03 3010.27 83.85 o 3 4 5 5664.04 5716.04 87.47 o 4 4 5 115.82 119.93 8.54 o -4 5 5 1316.23 1327.39 39.98 o -3 5 5 2932.21 2766.91 63.19 o -2 5 5 1849.23 1787.56 40.46 o -1 5 5 2202.96 2300.17 45.86 o 0 5 5 764.54 692.72 84.58 o 1 5 5 2141.56 2181.82 69.60 o 2 5 5 1741.37 1614.12 49.94 o 3 5 5 3132.42 2826.69 81.04 o 4 5 5 1354.97 1288.68 52.59 o 5 5 5 1000.47 926.82 24.98 o -4 6 5 1925.06 1831.05 57.21 o -3 6 5 954.88 970.06 34.89 o -2 6 5 1226.01 1244.55 28.60 o -1 6 5 2463.56 2310.14 47.80 o 0 6 5 1119.94 1255.91 29.26 o 1 6 5 2303.01 2214.10 54.80 o 2 6 5 1231.13 1279.91 85.78 o 3 6 5 890.83 1035.61 80.92 o -1 7 5 661.64 609.90 17.77 o 0 7 5 2563.34 2595.36 55.77 o 1 7 5 590.99 647.51 36.82 o 0 1 6 22545.49 20297.26 255.17 o 1 1 6 10270.49 8857.81 112.25 o -1 2 6 4296.88 4538.31 104.47 o 0 2 6 155.31 172.40 5.03 o 1 2 6 4573.52 4828.93 55.76 o 2 2 6 8775.24 8466.98 112.69 o -2 3 6 6731.53 6814.02 78.76 o -1 3 6 2163.93 2186.49 35.32 o 0 3 6 48063.95 49097.56 616.87 o 1 3 6 2273.34 2400.97 41.92 o 2 3 6 6555.06 6554.76 162.08 o 3 3 6 385.95 389.95 11.26 o -3 4 6 642.01 628.55 18.69 o -2 4 6 8327.05 8610.63 164.75 o -1 4 6 577.25 492.74 9.92 o 0 4 6 138.11 256.75 44.27 o 1 4 6 586.45 525.66 23.17 o 2 4 6 8435.60 8307.80 160.83 o 3 4 6 755.37 799.99 49.45 o 4 4 6 4257.02 4102.14 79.84 o -4 5 6 305.13 276.61 12.81 o -3 5 6 283.23 254.92 9.17 o -2 5 6 2434.15 2402.81 62.53 o -1 5 6 3783.38 3752.43 101.49 o 0 5 6 10766.01 11093.50 254.81 o 1 5 6 3783.80 3770.62 73.26 o 2 5 6 2379.01 2176.55 63.55 o 3 5 6 238.37 249.44 15.98 o 4 5 6 262.13 193.03 22.52 o 5 5 6 693.72 753.31 22.09 o -3 6 6 4054.70 4053.48 84.72 o -2 6 6 678.59 643.62 21.32 o -1 6 6 1771.00 1710.23 37.02 o 0 6 6 3.06 22.02 14.77 o 1 6 6 1810.55 1765.97 84.12 o 2 6 6 568.36 594.08 21.32 o 3 6 6 4185.69 4000.63 111.65 o -1 7 6 3261.98 3392.47 67.86 o 0 7 6 33.33 54.61 12.35 o 1 7 6 3082.30 3219.85 65.16 o 0 1 7 28132.66 30765.57 386.28 o 1 1 7 7260.30 7662.12 145.78 o -1 2 7 8260.05 8674.59 133.38 o 0 2 7 22111.55 23314.19 293.65 o 1 2 7 8965.26 8968.47 114.63 o 2 2 7 9714.55 10024.93 127.99 o -2 3 7 4675.64 4807.51 84.33 o -1 3 7 13608.33 14107.13 196.68 o 0 3 7 8.97 42.27 15.28 o 1 3 7 13669.71 14252.10 293.74 o 2 3 7 5148.72 5095.33 68.43 o 3 3 7 1774.14 1823.39 30.89 o -3 4 7 3562.52 3575.28 57.06 o -2 4 7 4158.16 4253.06 119.42 o -1 4 7 78.42 82.18 10.02 o 0 4 7 12145.50 12543.32 185.96 o 1 4 7 138.18 228.32 72.31 o 2 4 7 4242.30 4196.87 74.16 o 3 4 7 3218.24 3146.36 50.43 o 4 4 7 484.81 431.12 15.74 o -4 5 7 1656.55 1622.40 36.68 o -3 5 7 3254.72 3205.51 96.40 o -2 5 7 3298.51 3383.21 65.72 o -1 5 7 5275.50 5562.50 116.41 o 0 5 7 1355.63 1365.17 59.78 o 1 5 7 5156.93 4995.25 205.86 o 2 5 7 3252.45 3313.62 92.71 o 3 5 7 3265.63 3037.03 86.38 o 4 5 7 1836.32 1753.41 38.74 o 5 5 7 1298.89 1273.82 74.39 o -3 6 7 695.31 757.12 17.27 o -2 6 7 2167.84 1911.72 111.53 o -1 6 7 1409.67 1370.41 31.29 o 0 6 7 1851.78 1766.92 38.54 o 1 6 7 1357.20 1452.70 61.56 o 2 6 7 2094.83 2018.70 93.34 o 3 6 7 708.85 640.96 27.62 o -1 7 7 528.87 494.68 20.59 o 0 7 7 1268.50 1374.23 45.80 o 1 7 7 509.59 459.12 28.10 o 0 0 8 34218.50 30927.94 776.99 o 0 1 8 99.04 166.32 4.26 o 1 1 8 1705.60 1200.82 16.74 o -1 2 8 56741.13 58451.39 846.96 o 0 2 8 2508.06 2557.29 34.08 o 1 2 8 56331.23 56327.80 706.94 o 2 2 8 3976.45 4198.16 60.25 o -2 3 8 2282.44 2334.28 58.35 o -1 3 8 790.09 692.21 12.03 o 0 3 8 544.55 630.39 19.86 o 1 3 8 1183.61 1202.16 58.44 o 2 3 8 2304.83 2432.88 68.44 o 3 3 8 13521.11 13635.89 201.79 o -3 4 8 673.05 622.23 36.57 o -2 4 8 369.20 323.89 15.89 o -1 4 8 14412.51 15125.26 193.35 o 0 4 8 157.24 227.85 51.31 o 1 4 8 14581.53 14555.48 418.34 o 2 4 8 441.24 442.28 12.55 o 3 4 8 547.89 498.89 18.93 o 4 4 8 212.01 248.61 8.85 o -4 5 8 4489.19 4345.83 123.82 o -3 5 8 4427.01 4427.10 130.88 o -2 5 8 3195.99 3251.99 72.59 o -1 5 8 498.28 553.49 39.93 o 0 5 8 2.94 55.29 36.32 o 1 5 8 693.82 811.47 40.70 o 2 5 8 3267.79 3188.87 89.31 o 3 5 8 4394.38 4246.53 117.04 o 4 5 8 4311.83 4102.22 114.10 o 5 5 8 1824.39 1746.47 59.63 o -3 6 8 61.48 66.16 16.74 o -2 6 8 1482.98 1453.79 33.41 o -1 6 8 863.32 830.30 21.55 o 0 6 8 3185.33 3421.41 68.03 o 1 6 8 826.08 754.47 51.36 o 2 6 8 1510.73 1501.42 65.44 o 3 6 8 42.33 39.23 9.69 o -1 7 8 30.33 16.98 27.36 o 0 7 8 1.94 4.68 38.74 o 1 7 8 28.77 47.77 10.90 o 0 1 9 8605.61 9143.61 184.25 o 1 1 9 3435.42 3965.36 64.07 o -1 2 9 5787.11 5981.85 93.12 o 0 2 9 17839.31 19258.82 337.97 o 1 2 9 5686.06 5755.26 104.53 o 2 2 9 7381.02 7119.88 92.46 o -2 3 9 9386.67 9463.18 121.90 o -1 3 9 6317.27 6738.06 101.28 o 0 3 9 74.33 96.64 44.25 o 1 3 9 6433.62 6520.63 84.89 o 2 3 9 8459.33 8434.19 149.12 o 3 3 9 1725.17 1679.30 43.40 o -3 4 9 2584.93 2595.81 114.80 o -2 4 9 2155.63 2127.59 57.94 o -1 4 9 1880.37 1876.19 31.29 o 0 4 9 10442.87 10129.64 151.28 o 1 4 9 1573.54 1485.90 93.35 o 2 4 9 1812.33 1693.34 45.45 o 3 4 9 2588.11 2536.49 77.33 o 4 4 9 319.68 314.59 9.94 o -4 5 9 706.66 763.79 21.74 o -3 5 9 1840.68 1772.25 61.45 o -2 5 9 3012.05 3042.23 43.42 o -1 5 9 5066.76 5305.80 71.43 o 0 5 9 3564.73 3462.21 51.37 o 1 5 9 4949.30 4889.03 93.40 o 2 5 9 3141.91 3151.66 88.81 o 3 5 9 1801.67 1603.35 50.91 o 4 5 9 847.91 887.16 33.92 o 5 5 9 825.58 727.08 51.11 o -3 6 9 391.46 354.32 11.61 o -2 6 9 2514.26 2610.35 86.99 o -1 6 9 1188.57 1070.13 56.46 o 0 6 9 167.26 242.11 11.73 o 1 6 9 1241.02 1219.98 63.25 o 2 6 9 2628.69 2442.67 71.79 o 3 6 9 327.33 316.78 18.41 o -1 7 9 388.60 359.57 44.08 o 0 7 9 1137.14 1158.79 62.75 o 1 7 9 334.55 366.22 15.74 o 0 1 10 15461.10 14636.74 185.14 o 1 1 10 37972.44 36106.02 453.69 o -1 2 10 818.39 806.45 14.64 o 0 2 10 1203.62 1106.85 16.87 o 1 2 10 620.87 608.98 34.69 o 2 2 10 16370.43 16050.83 203.48 o -2 3 10 8913.44 8822.69 114.02 o -1 3 10 641.20 619.91 27.32 o 0 3 10 36041.76 37376.71 542.86 o 1 3 10 716.98 753.17 45.68 o 2 3 10 9293.82 8917.76 133.11 o 3 3 10 999.52 976.77 18.89 o -3 4 10 1004.54 949.98 54.69 o -2 4 10 5134.85 5319.80 70.85 o -1 4 10 452.31 452.90 19.25 o 0 4 10 204.78 241.02 42.31 o 1 4 10 411.19 449.71 11.42 o 2 4 10 4557.74 4563.57 71.33 o 3 4 10 983.54 913.40 31.39 o 4 4 10 6409.39 6231.47 95.88 o -4 5 10 117.84 118.46 22.04 o -3 5 10 363.50 276.82 21.41 o -2 5 10 3444.06 3509.53 48.95 o -1 5 10 3818.61 3907.43 53.95 o 0 5 10 11847.62 12042.53 155.75 o 1 5 10 3375.61 3327.46 66.04 o 2 5 10 3843.21 3793.06 104.88 o 3 5 10 373.85 312.92 18.41 o 4 5 10 99.73 100.74 13.08 o -3 6 10 4392.79 4381.34 179.49 o -2 6 10 785.84 733.03 17.14 o -1 6 10 1118.78 1125.39 22.25 o 0 6 10 245.98 259.56 12.22 o 1 6 10 962.65 974.70 41.43 o 2 6 10 829.95 802.84 30.52 o 3 6 10 4557.02 4359.17 120.90 o 0 7 10 183.42 157.38 30.51 o 0 1 11 13448.88 13265.39 168.14 o 1 1 11 197.41 171.04 13.56 o -1 2 11 4829.09 4780.16 62.38 o 0 2 11 10810.28 11289.06 143.64 o 1 2 11 5836.63 5728.64 76.47 o 2 2 11 11376.98 11725.84 149.61 o -2 3 11 4870.67 5068.82 67.05 o -1 3 11 9286.39 9655.03 143.64 o 0 3 11 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