# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 424.67 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7372 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.3987 _cell_length_b 6.6899 _cell_length_c 17.2975 _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 2 0 0 16364.33 16399.27 297.68 o 4 0 0 18184.06 18193.45 337.57 o 6 0 0 96.03 116.32 49.22 o 1 1 0 34190.77 34212.84 460.88 o 2 1 0 84.14 150.24 8.40 o 3 1 0 25946.40 26711.30 362.27 o 4 1 0 239.86 208.35 14.42 o 5 1 0 4043.43 4139.09 67.63 o 6 1 0 866.51 820.51 34.93 o 7 1 0 48.01 57.64 35.71 o 8 1 0 437.46 440.99 87.48 o 0 2 0 180347.66 165146.39 4186.41 o 1 2 0 1888.68 1859.59 31.96 o 2 2 0 21159.01 21727.30 369.15 o 3 2 0 3497.28 3211.60 59.05 o 4 2 0 50172.11 50861.15 686.11 o 5 2 0 2680.82 2590.91 58.58 o 6 2 0 2001.36 1863.18 51.17 o 7 2 0 1095.75 978.34 51.76 o 8 2 0 2556.16 2637.10 125.52 o 1 3 0 21483.28 22520.61 289.28 o 2 3 0 795.78 742.43 19.52 o 3 3 0 13964.91 14590.16 377.01 o 4 3 0 3643.24 3396.28 72.79 o 5 3 0 2234.50 2235.05 56.20 o 6 3 0 3535.36 3553.57 95.60 o 7 3 0 8.00 -12.21 32.57 o 8 3 0 1849.91 2069.25 157.11 o 0 4 0 175070.03 173361.86 3061.62 o 1 4 0 2341.13 2261.52 39.65 o 2 4 0 3640.96 3513.56 71.69 o 3 4 0 7025.12 7109.47 139.63 o 4 4 0 8481.47 8515.14 277.03 o 5 4 0 8932.09 9178.42 179.31 o 6 4 0 123.96 96.83 31.86 o 7 4 0 3157.44 3123.05 97.64 o 1 5 0 6342.04 6601.62 116.87 o 2 5 0 1203.93 1139.77 48.28 o 3 5 0 5908.97 5744.90 122.76 o 4 5 0 3960.83 4025.08 96.21 o 5 5 0 643.52 625.33 45.58 o 6 5 0 7184.17 7639.76 177.29 o 0 6 0 25907.75 26930.94 1350.63 o 1 6 0 4055.10 4080.61 84.13 o 2 6 0 1286.42 1261.07 54.38 o 3 6 0 8779.00 8864.40 189.69 o 4 6 0 16915.64 17109.81 337.81 o 5 6 0 8169.74 8721.27 195.50 o 6 6 0 846.06 767.71 128.55 o 1 7 0 1446.06 1265.13 68.80 o 2 7 0 1000.08 992.16 56.94 o 3 7 0 560.23 555.27 45.07 o 4 7 0 4688.36 4620.52 123.63 o 5 7 0 20.41 30.35 64.27 o 0 8 0 23551.66 23108.93 1494.36 o 1 8 0 1547.90 1473.98 85.67 o 2 8 0 429.45 411.95 71.68 o 3 8 0 4818.64 4902.63 203.39 o 1 0 1 1072.98 1222.16 19.76 o 2 0 1 9189.67 9626.48 126.20 o 3 0 1 26926.87 27223.83 348.00 o 4 0 1 12288.74 12197.09 164.23 o 5 0 1 9982.86 10442.26 145.67 o 6 0 1 49.02 56.68 17.40 o 7 0 1 16721.27 17957.99 339.72 o -8 1 1 9011.93 9865.98 399.92 o -7 1 1 506.33 542.36 78.56 o -6 1 1 22719.29 24423.44 352.19 o -5 1 1 2186.07 2145.43 63.24 o -4 1 1 44164.36 45875.06 582.15 o -3 1 1 2941.99 2751.86 44.54 o -2 1 1 29178.96 28656.12 393.02 o -1 1 1 9896.53 10508.34 264.23 o 0 1 1 22.92 89.76 4.00 o 1 1 1 9938.34 10419.78 149.84 o 2 1 1 29167.80 29211.28 386.31 o 3 1 1 2964.61 2758.30 43.35 o 4 1 1 44200.97 44671.48 572.39 o 5 1 1 2190.67 2179.45 39.87 o 6 1 1 22780.06 24651.89 370.37 o 7 1 1 499.88 492.98 36.13 o 8 1 1 8979.52 9948.10 401.71 o -8 2 1 3841.13 3673.25 151.68 o -7 2 1 12723.45 13319.55 481.57 o -6 2 1 1468.17 1260.99 50.59 o -5 2 1 23695.24 24715.73 377.28 o -4 2 1 5596.78 5481.00 95.51 o -3 2 1 11807.24 11463.25 154.46 o -2 2 1 4382.27 4157.34 82.20 o -1 2 1 6170.72 6651.86 96.42 o 0 2 1 4000.64 4052.50 59.99 o 1 2 1 6114.48 6510.42 89.58 o 2 2 1 4262.62 4090.35 75.75 o 3 2 1 11723.70 11343.62 159.48 o 4 2 1 5553.20 5360.24 100.09 o 5 2 1 23680.94 24750.94 380.95 o 6 2 1 1479.99 1388.97 45.12 o 7 2 1 12725.14 13805.90 279.18 o 8 2 1 3883.96 3572.16 121.89 o -7 3 1 551.84 537.46 46.75 o -6 3 1 15087.62 15642.55 312.02 o -5 3 1 1847.90 1857.23 49.19 o -4 3 1 27427.00 26766.42 415.36 o -3 3 1 6746.51 6910.65 158.01 o -2 3 1 16875.22 17418.67 270.99 o -1 3 1 20958.89 22121.47 303.65 o 0 3 1 305.15 304.13 15.58 o 1 3 1 21088.59 21971.11 284.32 o 2 3 1 16924.09 17208.81 231.10 o 3 3 1 6796.82 6819.20 193.09 o 4 3 1 27466.58 27766.95 525.11 o 5 3 1 1795.36 1713.15 50.25 o 6 3 1 15078.18 15956.12 286.45 o 7 3 1 536.84 455.91 46.45 o 8 3 1 6684.97 6752.46 368.68 o -7 4 1 6944.15 7127.00 169.06 o -6 4 1 260.07 213.69 35.27 o -5 4 1 2852.09 2805.45 78.98 o -4 4 1 11539.50 11943.31 203.24 o -3 4 1 12092.73 12268.03 213.97 o -2 4 1 12524.56 13097.41 213.16 o -1 4 1 850.80 806.16 20.35 o 0 4 1 7183.32 7543.92 105.71 o 1 4 1 839.87 800.12 21.08 o 2 4 1 12922.18 13284.19 214.04 o 3 4 1 12076.81 11912.87 212.39 o 4 4 1 11367.70 11569.83 209.11 o 5 4 1 2841.54 2691.29 70.27 o 6 4 1 251.95 174.90 34.96 o 7 4 1 6903.00 7187.81 175.23 o -7 5 1 539.57 603.46 123.19 o -6 5 1 7530.30 7834.92 178.17 o -5 5 1 1195.67 1111.40 52.61 o -4 5 1 12063.89 12274.39 250.39 o -3 5 1 8142.92 8434.44 160.69 o -2 5 1 4985.96 4933.90 97.84 o -1 5 1 24490.88 26064.61 400.99 o 0 5 1 272.63 243.84 16.34 o 1 5 1 24577.77 26353.69 401.25 o 2 5 1 4996.97 5100.14 98.58 o 3 5 1 8188.73 8403.16 159.01 o 4 5 1 12117.62 12417.63 231.50 o 5 5 1 1182.96 1181.02 54.36 o 6 5 1 7584.80 7551.52 177.66 o -6 6 1 1412.85 1383.67 153.54 o -5 6 1 4421.87 4378.90 117.61 o -4 6 1 4819.96 4812.02 121.72 o -3 6 1 2523.61 2343.63 68.51 o -2 6 1 8984.13 9131.32 165.32 o -1 6 1 2226.76 2152.18 55.37 o 0 6 1 9889.95 10477.85 226.72 o 1 6 1 2170.48 2055.61 63.83 o 2 6 1 8811.32 9218.08 180.09 o 3 6 1 2441.56 2304.93 94.80 o 4 6 1 4753.29 4721.97 165.18 o 5 6 1 4410.12 4357.51 117.70 o -5 7 1 795.18 969.46 112.48 o -4 7 1 2734.40 2562.54 85.95 o -3 7 1 7591.69 7644.42 175.70 o -2 7 1 1449.48 1264.29 61.13 o -1 7 1 19031.01 20365.11 424.28 o 0 7 1 321.62 243.86 44.12 o 1 7 1 19172.85 21169.59 571.31 o 2 7 1 1469.74 1292.04 61.53 o 3 7 1 7638.17 7950.59 179.74 o 4 7 1 2761.83 2538.59 86.25 o 5 7 1 759.79 832.22 81.82 o -4 8 1 5405.35 6348.79 280.30 o -3 8 1 1570.29 1304.57 100.31 o -2 8 1 7792.75 7776.52 286.86 o -1 8 1 393.66 334.49 59.08 o 0 8 1 4803.69 4993.84 150.08 o 1 8 1 402.21 298.09 58.52 o 2 8 1 8057.77 8556.62 225.49 o 3 8 1 1576.24 1400.69 113.60 o -1 9 1 11275.57 11185.37 601.67 o 0 9 1 102.69 149.97 146.40 o 0 0 2 56519.32 49412.42 1354.55 o 1 0 2 321.05 356.62 8.94 o 2 0 2 136924.08 131426.45 1762.52 o 3 0 2 1170.80 1051.49 21.89 o 4 0 2 1405.85 1511.47 48.94 o 5 0 2 1997.69 1993.78 43.23 o 6 0 2 540.13 537.87 28.58 o 7 0 2 5049.59 4941.82 118.85 o -8 1 2 838.47 700.22 110.69 o -7 1 2 517.86 346.19 40.90 o -6 1 2 1888.13 1867.21 54.28 o -5 1 2 8856.79 8938.59 127.79 o -4 1 2 1426.92 1348.88 29.27 o -3 1 2 22502.00 22469.12 290.86 o -2 1 2 11607.10 11060.63 146.63 o -1 1 2 47297.78 47863.91 714.44 o 0 1 2 8596.86 9163.33 118.27 o 1 1 2 47271.98 47584.65 862.84 o 2 1 2 11687.18 11169.27 178.91 o 3 1 2 22545.57 22347.85 288.11 o 4 1 2 1470.06 1341.71 33.40 o 5 1 2 8862.84 8836.19 126.56 o 6 1 2 1923.37 1870.09 45.76 o 7 1 2 526.53 459.04 69.06 o -8 2 2 1466.60 1430.23 96.81 o -7 2 2 1003.37 940.98 77.66 o -6 2 2 540.38 597.50 39.39 o -5 2 2 2865.26 2696.23 58.33 o -4 2 2 1388.70 1313.99 35.13 o -3 2 2 12877.24 12412.73 175.70 o -2 2 2 104195.45 107688.53 1719.47 o -1 2 2 11300.28 11773.08 181.57 o 0 2 2 33175.52 35178.86 443.49 o 1 2 2 11307.12 12102.93 158.44 o 2 2 2 104127.31 106186.56 1550.96 o 3 2 2 12513.23 12445.85 175.92 o 4 2 2 1408.95 1302.06 33.52 o 5 2 2 2864.17 2771.93 73.08 o 6 2 2 548.52 526.06 35.06 o 7 2 2 1031.68 1051.84 59.01 o 8 2 2 1483.43 1551.20 71.69 o -7 3 2 1059.24 1000.95 55.16 o -6 3 2 4658.31 4650.61 114.80 o -5 3 2 5911.97 5814.07 128.73 o -4 3 2 3696.41 3487.27 70.80 o -3 3 2 12906.59 12888.58 217.34 o -2 3 2 8626.12 8804.41 147.25 o -1 3 2 28426.64 30651.93 384.86 o 0 3 2 2998.82 3000.12 46.14 o 1 3 2 28456.70 29740.58 386.53 o 2 3 2 8743.55 8813.17 126.35 o 3 3 2 12863.64 13366.01 308.35 o 4 3 2 3816.36 3556.90 115.24 o 5 3 2 5907.31 5765.29 130.01 o 6 3 2 4736.62 4735.56 100.00 o 7 3 2 1021.90 915.02 58.70 o 8 3 2 2602.21 2422.41 188.36 o -7 4 2 6450.55 6669.38 187.60 o -6 4 2 556.45 561.08 45.09 o -5 4 2 7129.21 7375.65 160.14 o -4 4 2 467.43 440.70 36.09 o -3 4 2 9248.27 9413.53 219.17 o -2 4 2 52261.35 55019.92 898.04 o -1 4 2 1387.01 1316.58 36.99 o 0 4 2 12209.23 12749.74 170.81 o 1 4 2 1276.16 1225.36 34.13 o 2 4 2 52355.01 54497.13 699.22 o 3 4 2 9249.65 9692.23 175.50 o 4 4 2 480.40 512.04 63.02 o 5 4 2 7219.02 7195.94 141.60 o 6 4 2 544.71 459.01 44.58 o 7 4 2 6171.96 6215.81 158.40 o -7 5 2 644.52 753.43 130.33 o -6 5 2 7594.17 7849.20 182.25 o -5 5 2 2949.73 2835.55 84.17 o -4 5 2 4845.08 4813.41 119.51 o -3 5 2 4891.02 5000.17 125.72 o -2 5 2 4464.59 4264.78 88.43 o -1 5 2 10621.11 10868.43 180.74 o 0 5 2 2033.15 1950.28 42.80 o 1 5 2 10614.38 11090.90 167.74 o 2 5 2 4588.16 4510.74 110.72 o 3 5 2 4906.45 4841.87 114.04 o 4 5 2 4926.81 5022.39 219.86 o 5 5 2 2966.14 2833.10 93.28 o 6 5 2 7706.25 8142.78 185.18 o -6 6 2 701.59 767.12 89.53 o -5 6 2 6959.32 7315.79 171.23 o -4 6 2 322.39 319.18 43.54 o -3 6 2 14747.29 14903.62 297.08 o -2 6 2 19885.70 20834.36 333.70 o -1 6 2 2953.88 2803.31 69.20 o 0 6 2 1300.80 1238.49 56.84 o 1 6 2 2970.96 2850.68 99.99 o 2 6 2 19798.27 20489.13 332.73 o 3 6 2 14272.76 14988.29 298.36 o 4 6 2 337.89 311.12 37.54 o 5 6 2 6969.92 7324.64 172.24 o -4 7 2 4276.44 4274.22 119.76 o -3 7 2 865.06 788.45 51.80 o -2 7 2 2771.64 2671.64 77.69 o -1 7 2 2519.53 2296.96 89.42 o 0 7 2 199.02 207.07 42.25 o 1 7 2 2538.75 2407.49 92.23 o 2 7 2 2860.00 2690.69 102.66 o 3 7 2 863.91 842.02 88.49 o 4 7 2 4387.58 4606.59 121.75 o 5 7 2 976.20 946.25 110.69 o -3 8 2 6749.47 6718.36 337.44 o -2 8 2 5843.58 5493.40 216.60 o -1 8 2 1242.58 1102.89 97.27 o 0 8 2 73.58 103.21 49.44 o 1 8 2 1179.71 1132.98 83.02 o 2 8 2 5877.01 5424.08 169.13 o 3 8 2 6793.26 6812.19 228.40 o 0 9 2 276.77 271.38 142.83 o 1 0 3 15744.89 15001.95 279.65 o 2 0 3 85.30 101.96 7.47 o 3 0 3 480.70 432.31 14.25 o 4 0 3 5542.70 5291.06 90.27 o 5 0 3 49873.07 50970.69 650.89 o 6 0 3 13560.70 14039.90 225.48 o 7 0 3 17787.77 19472.84 608.98 o 8 0 3 723.95 717.37 86.31 o -8 1 3 5804.34 5847.10 267.81 o -7 1 3 1071.36 1029.43 46.75 o -6 1 3 14561.79 15770.88 311.15 o -5 1 3 94.06 89.90 14.61 o -4 1 3 27422.72 28204.74 387.44 o -3 1 3 11780.70 11393.43 152.52 o -2 1 3 22620.14 22732.29 295.88 o -1 1 3 5731.88 5850.57 111.05 o 0 1 3 375.53 447.80 13.33 o 1 1 3 5787.56 5993.85 91.46 o 2 1 3 22648.04 23252.03 313.20 o 3 1 3 11770.13 11425.80 156.64 o 4 1 3 27511.47 27918.68 361.27 o 5 1 3 89.62 86.80 15.66 o 6 1 3 14605.18 15851.43 275.50 o 7 1 3 1053.84 1016.99 69.82 o 8 1 3 5763.28 5749.46 215.71 o -8 2 3 3251.82 3276.53 100.17 o -7 2 3 15244.47 16336.23 490.98 o -6 2 3 4151.35 3890.35 96.83 o -5 2 3 20356.61 20216.86 383.42 o -4 2 3 2728.56 2590.63 48.96 o -3 2 3 3160.00 3078.10 57.05 o -2 2 3 15422.31 15533.58 264.63 o -1 2 3 42364.95 43965.60 645.49 o 0 2 3 4110.13 4114.82 58.16 o 1 2 3 42528.17 44168.54 593.40 o 2 2 3 15192.02 15658.43 306.66 o 3 2 3 3069.42 3010.93 58.51 o 4 2 3 2781.52 2541.14 55.07 o 5 2 3 20280.58 20530.14 295.64 o 6 2 3 4178.88 3924.07 89.82 o 7 2 3 15243.99 16164.17 270.70 o 8 2 3 3279.14 3400.25 156.32 o -7 3 3 771.37 916.01 78.91 o -6 3 3 9948.96 10379.63 216.80 o -5 3 3 235.14 275.49 29.87 o -4 3 3 17423.87 17598.99 275.39 o -3 3 3 9578.70 9806.05 162.16 o -2 3 3 12003.30 12302.02 195.64 o -1 3 3 15549.34 16292.19 229.03 o 0 3 3 980.05 956.62 20.51 o 1 3 3 15686.74 16046.68 213.05 o 2 3 3 12091.64 11987.88 169.80 o 3 3 3 9493.77 9421.35 178.90 o 4 3 3 17457.75 17839.00 293.76 o 5 3 3 256.84 210.17 27.45 o 6 3 3 9961.49 10583.79 187.36 o 7 3 3 748.82 710.87 54.65 o -7 4 3 7751.88 7817.40 183.01 o -6 4 3 7850.59 7917.08 177.36 o -5 4 3 24987.89 25213.37 478.83 o -4 4 3 6659.00 6469.87 146.59 o -3 4 3 1038.64 1030.22 56.16 o -2 4 3 6636.22 6800.84 139.40 o -1 4 3 9390.99 9779.63 175.66 o 0 4 3 11976.95 12633.77 169.79 o 1 4 3 9375.34 9610.55 134.31 o 2 4 3 6842.64 6982.73 104.42 o 3 4 3 918.25 905.71 37.45 o 4 4 3 6578.46 6890.30 160.49 o 5 4 3 24955.79 25485.00 411.78 o 6 4 3 7879.19 8102.81 156.25 o 7 4 3 7712.01 8166.85 189.17 o -7 5 3 551.00 544.54 117.83 o -6 5 3 4040.31 3948.82 111.66 o -5 5 3 238.08 254.44 36.59 o -4 5 3 6226.50 6171.59 139.60 o -3 5 3 8773.52 8843.49 174.96 o -2 5 3 5965.46 5749.97 110.93 o -1 5 3 17757.01 19105.60 300.14 o 0 5 3 1611.22 1573.87 42.27 o 1 5 3 17852.19 19175.06 256.31 o 2 5 3 6039.32 5943.90 137.73 o 3 5 3 8721.93 8750.22 164.44 o 4 5 3 6309.83 6179.48 156.63 o 5 5 3 274.53 262.91 35.67 o 6 5 3 4086.76 4148.03 115.68 o -6 6 3 1039.97 949.21 94.46 o -5 6 3 3933.44 4052.17 111.62 o -4 6 3 5698.83 5659.43 155.54 o -3 6 3 1965.76 1966.42 81.69 o -2 6 3 11494.30 11930.85 213.30 o -1 6 3 13822.60 14166.22 234.56 o 0 6 3 10377.23 11292.40 215.57 o 1 6 3 14021.33 14541.63 345.06 o 2 6 3 11176.46 11736.47 204.66 o 3 6 3 1901.63 1841.67 60.78 o 4 6 3 5741.82 5865.71 175.01 o 5 6 3 3852.52 3623.86 168.41 o -4 7 3 1515.37 1335.66 64.49 o -3 7 3 4739.79 5011.04 126.38 o -2 7 3 1532.15 1396.20 59.00 o -1 7 3 15336.73 16209.63 419.53 o 0 7 3 1005.92 965.95 81.69 o 1 7 3 15481.73 16613.22 349.42 o 2 7 3 1556.54 1391.01 78.33 o 3 7 3 4716.24 4959.56 209.45 o 4 7 3 1537.18 1436.19 65.30 o 5 7 3 397.83 303.51 82.13 o -3 8 3 1159.18 1205.13 141.04 o -2 8 3 4928.27 4870.10 203.94 o -1 8 3 3342.92 3264.02 136.69 o 0 8 3 9834.35 10487.90 252.83 o 1 8 3 3336.62 3129.41 118.71 o 2 8 3 5059.61 5140.08 233.47 o 3 8 3 1108.49 1137.69 97.85 o 0 9 3 479.55 414.21 149.97 o 0 0 4 35273.45 34203.00 631.02 o 1 0 4 7211.72 6900.96 100.93 o 2 0 4 32595.07 32166.35 468.49 o 3 0 4 13268.74 13136.97 175.08 o 4 0 4 18791.49 19006.60 250.43 o 5 0 4 1873.47 1770.00 45.09 o 6 0 4 3090.36 2978.02 67.38 o 7 0 4 283.27 301.74 44.88 o 8 0 4 1270.27 1072.35 105.69 o -8 1 4 192.74 217.82 87.48 o -7 1 4 322.00 289.75 40.22 o -6 1 4 360.51 326.67 29.27 o -5 1 4 3223.91 3199.36 60.62 o -4 1 4 13955.70 14108.17 189.43 o -3 1 4 42285.29 42110.32 576.21 o -2 1 4 3504.02 3281.96 59.08 o -1 1 4 47521.37 46383.56 590.83 o 0 1 4 41757.28 41300.86 522.11 o 1 1 4 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