# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 050615c in I4(1)/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 927.50 _exptl_crystal_F_000 3488.00 _reflns_d_resolution_high 0.8251 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 24.1202 _cell_length_b 24.1202 _cell_length_c 13.0928 _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 0 2 0 475566.31 471548.06 12232.41 o 0 4 0 7576.32 6207.08 160.75 o 2 4 0 27098.33 20533.32 403.76 o 4 4 0 246795.44 272362.50 4407.13 o -4 6 0 860248.31 937196.00 15078.84 o -2 6 0 11871.52 10290.87 206.06 o 0 6 0 12600.68 14965.46 318.51 o 2 6 0 33367.90 35116.63 677.87 o 4 6 0 10067.67 12632.50 438.32 o 6 6 0 157992.28 187920.39 3485.55 o -6 8 0 155359.14 167885.05 2754.37 o -4 8 0 2943.76 3326.71 110.64 o -2 8 0 797.57 1259.22 72.65 o 0 8 0 19971.34 20523.21 378.62 o 2 8 0 172.52 103.60 39.25 o 4 8 0 31293.54 37648.81 743.07 o 6 8 0 149150.00 143461.34 2642.94 o 8 8 0 88786.39 94191.17 1584.01 o -8 10 0 7218.05 6792.95 191.08 o -6 10 0 2325.40 2785.98 118.68 o -4 10 0 59433.21 59501.80 1022.06 o -2 10 0 12522.77 12155.64 256.55 o 0 10 0 326.31 457.29 56.78 o 2 10 0 2300.13 2685.28 100.28 o 4 10 0 64085.13 58886.13 1137.74 o 6 10 0 98749.16 98599.30 1852.34 o 8 10 0 46163.57 46279.56 927.98 o 10 10 0 24784.05 24732.51 490.96 o -10 12 0 3682.84 3705.83 160.98 o -8 12 0 55010.52 58951.59 1042.16 o -6 12 0 20537.88 18059.18 376.37 o -4 12 0 36765.65 37737.08 685.87 o -2 12 0 30476.05 32571.52 597.78 o 0 12 0 1756.84 1821.90 99.28 o 2 12 0 296.17 225.94 59.20 o 4 12 0 22902.86 23921.91 462.24 o 6 12 0 20622.12 19377.07 451.10 o 8 12 0 12562.22 12628.35 335.59 o 10 12 0 2609.18 2110.10 152.62 o 12 12 0 1509.12 1610.39 134.53 o -12 14 0 2742.22 2525.72 189.96 o -10 14 0 21.49 -81.74 81.74 o -8 14 0 3729.77 4206.87 168.06 o -6 14 0 4503.50 4593.48 167.48 o -4 14 0 70338.16 72715.41 1260.00 o -2 14 0 76864.70 78157.25 1340.12 o 0 14 0 29454.57 31372.31 589.01 o 2 14 0 7099.60 7050.49 191.25 o 4 14 0 6971.25 6241.06 201.52 o 6 14 0 304.11 143.28 86.33 o 8 14 0 921.72 746.44 117.02 o 10 14 0 5695.86 5172.79 225.66 o 12 14 0 8667.84 8262.70 287.77 o 14 14 0 52.50 -131.20 131.20 o -14 16 0 47.53 -111.75 142.06 o -12 16 0 18.08 -108.42 108.42 o -10 16 0 3835.50 4266.56 233.23 o -8 16 0 8492.88 8848.19 257.50 o -6 16 0 5702.43 5727.81 194.85 o -4 16 0 10673.05 10345.67 268.41 o -2 16 0 21736.23 22936.85 466.97 o 0 16 0 38607.11 39725.07 734.54 o 2 16 0 8756.18 8507.71 226.66 o 4 16 0 2847.73 2279.17 128.08 o 6 16 0 4621.23 4717.86 244.03 o 8 16 0 15932.65 15482.95 619.39 o 10 16 0 16171.90 15205.28 494.04 o 12 16 0 2351.94 2655.24 378.61 o 14 16 0 45.80 -121.62 146.42 o 16 16 0 360.43 222.49 161.22 o -16 18 0 339.85 356.68 182.93 o -14 18 0 7840.83 7741.46 362.26 o -12 18 0 15047.45 13771.81 412.87 o -10 18 0 846.75 788.12 135.33 o -8 18 0 2864.76 2973.42 247.65 o -6 18 0 1230.06 1163.13 131.89 o -4 18 0 15371.16 14827.92 352.94 o -2 18 0 11979.65 11518.99 289.90 o 0 18 0 7861.22 7765.77 228.24 o 2 18 0 1368.86 1099.34 164.37 o 4 18 0 3398.53 3577.81 237.37 o 6 18 0 1181.48 968.77 213.78 o 8 18 0 10223.74 9605.03 385.07 o 10 18 0 10219.85 10231.78 475.00 o 12 18 0 5315.13 5496.21 324.58 o 14 18 0 8428.21 9193.39 403.43 o 16 18 0 3342.72 3774.06 316.30 o 18 18 0 7.81 -224.17 224.17 o -18 20 0 172.07 108.53 208.73 o -16 20 0 1942.44 1705.47 386.99 o -14 20 0 8217.08 8674.82 402.27 o -12 20 0 8189.29 8402.32 329.33 o -10 20 0 5334.58 5456.40 267.50 o -8 20 0 598.71 625.40 137.04 o -6 20 0 2366.57 2849.92 185.28 o -4 20 0 78.89 44.05 142.50 o -2 20 0 2634.29 3020.11 301.01 o 0 20 0 65.80 -10.29 129.75 o 2 20 0 6596.63 6923.45 311.59 o 4 20 0 10732.54 10350.01 526.00 o 6 20 0 2062.88 1808.41 266.26 o 8 20 0 13.08 -189.73 230.50 o 10 20 0 3540.40 3865.84 368.17 o 12 20 0 8730.45 9143.09 405.43 o 14 20 0 2440.44 2480.28 283.26 o 16 20 0 382.83 353.90 199.48 o 18 20 0 118.68 -190.26 190.26 o 20 20 0 265.35 195.28 211.06 o -18 22 0 52.05 -74.33 217.61 o -16 22 0 144.14 -103.12 194.61 o -14 22 0 28.15 -78.48 230.83 o -12 22 0 1276.53 1410.30 332.40 o -10 22 0 5402.35 6216.40 344.41 o -8 22 0 1978.84 1827.09 248.42 o -6 22 0 3856.29 4364.94 364.74 o -4 22 0 19723.74 20470.82 630.36 o -2 22 0 4639.41 5258.83 313.94 o 0 22 0 4274.05 4721.05 298.02 o 2 22 0 18036.59 17410.62 757.97 o 4 22 0 12700.73 13026.10 607.93 o 6 22 0 3399.78 3616.21 365.22 o 8 22 0 359.62 64.48 207.20 o 10 22 0 2120.53 2266.26 331.11 o 12 22 0 20.72 -57.73 234.65 o 14 22 0 217.66 -184.05 187.79 o 16 22 0 746.35 625.44 229.83 o 18 22 0 335.29 143.63 233.16 o -16 24 0 245.56 -35.80 311.05 o -14 24 0 332.43 241.66 349.39 o -12 24 0 1387.38 1348.05 432.85 o -10 24 0 30.54 -67.59 213.93 o -8 24 0 50.26 -42.75 228.21 o -6 24 0 107.08 37.05 181.34 o -4 24 0 1190.64 1076.47 227.57 o -2 24 0 3819.34 3719.70 401.46 o 0 24 0 1054.14 1399.79 299.63 o 2 24 0 6624.28 6536.19 432.91 o 4 24 0 8733.06 8984.63 506.47 o 6 24 0 698.17 553.81 256.31 o 8 24 0 123.24 26.07 228.81 o 10 24 0 259.57 67.55 361.03 o 12 24 0 354.51 329.43 254.58 o 14 24 0 824.90 988.83 317.99 o 16 24 0 1609.82 1763.82 347.08 o -12 26 0 35.49 -94.14 348.42 o -10 26 0 6.11 -119.40 259.35 o -8 26 0 826.44 515.64 283.92 o -6 26 0 1114.12 1414.96 796.31 o -4 26 0 814.57 976.26 302.49 o -2 26 0 191.71 -72.56 269.52 o 0 26 0 72.61 -235.32 235.32 o 2 26 0 273.47 38.87 259.39 o 4 26 0 252.71 368.88 263.83 o 6 26 0 1217.05 1138.36 312.32 o 8 26 0 369.19 268.97 284.09 o 10 26 0 47.85 -368.31 368.31 o 12 26 0 189.00 37.63 263.10 o -8 28 0 1979.53 3284.22 671.60 o -6 28 0 2123.49 2211.80 600.75 o -4 28 0 1234.57 1361.60 369.82 o -2 28 0 860.67 971.87 340.63 o 0 28 0 161.11 -3.19 261.16 o 2 28 0 217.80 15.16 267.81 o 4 28 0 9.20 -120.12 276.50 o 6 28 0 590.02 697.75 332.43 o 8 28 0 113.72 136.52 285.15 o 0 1 1 131186.61 158645.53 5626.00 o -1 2 1 132558.20 151791.91 1966.13 o 1 2 1 67585.09 70161.97 1283.64 o -2 3 1 5499.16 4880.88 97.06 o 0 3 1 98235.54 102139.49 1524.45 o 3 4 1 59115.57 64886.79 851.24 o -4 5 1 104327.96 118792.68 1377.76 o -2 5 1 312174.81 357299.66 4076.93 o 0 5 1 34634.88 36863.92 462.28 o 4 5 1 111403.77 111382.91 1450.78 o -5 6 1 198221.95 227021.48 2608.31 o -3 6 1 98558.30 103402.43 1203.71 o -1 6 1 5018.52 4900.06 102.20 o 1 6 1 49392.97 46168.41 578.90 o 5 6 1 65320.94 68419.43 856.18 o -6 7 1 463.42 211.85 51.59 o -4 7 1 63899.68 67869.08 807.97 o -2 7 1 6480.55 5340.14 94.45 o 0 7 1 1051.01 1136.39 41.89 o 4 7 1 6030.53 6701.39 138.28 o 6 7 1 65936.39 68530.23 864.10 o -7 8 1 67454.83 70960.57 854.12 o -5 8 1 42315.83 47532.17 583.08 o -3 8 1 67151.09 74039.96 878.37 o 1 8 1 25183.15 25617.89 342.34 o 3 8 1 10108.69 8289.51 144.63 o 5 8 1 27609.73 27575.94 583.42 o 7 8 1 27888.53 29998.34 411.71 o -8 9 1 10528.12 10306.60 173.63 o -6 9 1 13746.48 14054.05 211.56 o -4 9 1 852.70 1046.49 58.88 o -2 9 1 17119.28 15815.01 220.37 o 0 9 1 1073.73 1306.93 50.83 o 2 9 1 382.91 524.15 38.77 o 4 9 1 13922.15 11948.97 252.27 o 6 9 1 45800.82 45526.20 637.17 o 8 9 1 14404.18 16314.97 255.05 o -9 10 1 8875.93 9474.06 171.26 o -7 10 1 397.81 444.85 53.92 o -5 10 1 3222.92 2832.89 83.22 o -3 10 1 1451.55 1989.08 71.65 o -1 10 1 1822.87 2045.28 65.40 o 1 10 1 1554.83 1426.93 55.07 o 3 10 1 15888.62 15315.08 242.90 o 5 10 1 33255.14 33592.52 524.16 o 7 10 1 44264.26 46312.58 654.41 o 9 10 1 7153.65 6455.36 142.05 o -10 11 1 6714.48 6510.87 147.02 o -8 11 1 76507.95 80859.38 982.02 o -6 11 1 8532.38 8965.82 159.53 o -4 11 1 39332.27 41313.93 521.80 o -2 11 1 8024.72 7707.34 135.83 o 0 11 1 1796.21 1569.64 63.88 o 2 11 1 488.31 494.11 42.45 o 4 11 1 9344.98 8275.33 160.21 o 6 11 1 18632.89 18755.64 308.02 o 8 11 1 7115.14 6765.01 156.94 o 10 11 1 522.61 393.50 63.42 o -11 12 1 14372.09 13667.45 231.62 o -9 12 1 14924.12 15823.30 251.30 o -7 12 1 27738.62 26852.26 370.70 o -5 12 1 4538.59 3862.62 102.99 o -3 12 1 28995.26 31280.05 411.09 o -1 12 1 2176.07 2230.21 80.00 o 1 12 1 1726.64 1793.08 68.38 o 3 12 1 0.59 -42.03 42.03 o 5 12 1 22560.01 23811.25 366.14 o 7 12 1 8363.28 8112.40 177.48 o 9 12 1 2076.05 2344.89 136.18 o 11 12 1 1164.82 1047.10 96.18 o -12 13 1 3068.62 3097.99 140.58 o -10 13 1 20810.84 20995.10 317.25 o -8 13 1 15504.55 16170.79 255.77 o -6 13 1 3341.96 3317.15 105.16 o -4 13 1 33542.30 35560.27 465.61 o -2 13 1 18686.98 17905.76 261.35 o 0 13 1 8649.13 7146.38 133.54 o 2 13 1 599.36 804.27 58.91 o 4 13 1 7971.62 6580.42 182.70 o 6 13 1 13502.59 12820.66 230.22 o 8 13 1 1572.14 1805.46 100.98 o 10 13 1 3312.95 3430.61 130.03 o 12 13 1 2370.59 2085.73 130.47 o -13 14 1 2060.66 2068.05 136.78 o -11 14 1 5353.12 5423.90 153.91 o -9 14 1 5549.24 5456.39 141.98 o -7 14 1 8389.08 7955.18 160.99 o -5 14 1 12752.17 11987.33 212.90 o -3 14 1 12141.01 11765.55 198.18 o -1 14 1 18197.15 18316.21 269.38 o 1 14 1 24921.40 25878.03 352.54 o 3 14 1 8496.03 8460.81 151.93 o 5 14 1 1935.13 2077.67 94.14 o 7 14 1 4400.57 3962.67 128.45 o 9 14 1 2190.70 2672.35 138.41 o 11 14 1 2731.33 2709.62 169.45 o 13 14 1 7.49 -82.19 82.19 o -14 15 1 560.41 666.87 113.89 o -12 15 1 1962.92 1853.44 116.07 o -10 15 1 3920.29 3434.49 129.59 o -8 15 1 997.28 1115.11 84.04 o -6 15 1 1670.16 1825.39 125.24 o -4 15 1 19309.36 19362.05 289.87 o -2 15 1 19871.42 19695.37 290.06 o 0 15 1 2471.15 2458.25 94.60 o 2 15 1 10.24 41.32 51.13 o 4 15 1 751.84 682.72 74.48 o 6 15 1 3357.06 3965.14 157.43 o 8 15 1 191.47 330.18 82.97 o 10 15 1 1510.94 1372.47 118.82 o 12 15 1 1506.94 1517.21 127.97 o 14 15 1 12848.63 11952.39 286.55 o -15 16 1 2517.38 2902.30 189.72 o -13 16 1 998.31 731.23 113.10 o -11 16 1 2114.45 2022.96 120.62 o -9 16 1 718.36 582.06 79.31 o -7 16 1 270.52 235.25 67.54 o -5 16 1 1254.09 1436.67 87.22 o -3 16 1 5746.09 5370.10 142.52 o -1 16 1 11931.04 12024.15 219.21 o 1 16 1 26490.67 28249.78 392.28 o 3 16 1 12905.09 12416.84 257.40 o 5 16 1 8610.18 7894.29 183.12 o 7 16 1 15727.62 15001.72 333.75 o 9 16 1 7629.95 6497.00 194.76 o 11 16 1 6190.94 6113.70 197.36 o 13 16 1 123.89 123.78 108.90 o 15 16 1 609.84 973.04 142.49 o -16 17 1 353.67 220.15 128.38 o -14 17 1 3.62 -97.50 97.50 o -12 17 1 3767.57 4281.27 177.87 o -10 17 1 3393.90 3051.67 148.14 o -8 17 1 49.77 -45.24 66.29 o -6 17 1 2764.57 3156.20 120.96 o -4 17 1 5655.21 5858.14 140.01 o -2 17 1 4518.10 4307.28 117.42 o 0 17 1 2187.08 2227.28 120.72 o 2 17 1 1487.71 1597.71 123.65 o 4 17 1 4153.28 3895.96 187.09 o 6 17 1 17.46 -34.72 79.91 o 8 17 1 2837.90 3156.08 190.77 o 10 17 1 5741.37 5680.18 209.45 o 12 17 1 8505.70 8361.52 260.92 o 14 17 1 5688.63 5925.97 226.50 o 16 17 1 6.35 -84.58 113.64 o -17 18 1 913.95 791.77 150.55 o -15 18 1 3816.90 3940.60 216.98 o -13 18 1 2152.69 2115.52 157.85 o -11 18 1 8110.89 7826.65 212.24 o -9 18 1 6576.45 6267.22 162.76 o -7 18 1 43.32 -26.37 68.30 o -5 18 1 34.76 0.52 64.50 o -3 18 1 48.48 -42.09 65.79 o -1 18 1 1457.35 1624.43 108.23 o 1 18 1 4228.37 4229.35 141.74 o 3 18 1 1269.25 1256.10 111.42 o 5 18 1 1073.52 998.80 139.52 o 7 18 1 3727.20 4081.65 214.02 o 9 18 1 3090.60 3537.89 210.08 o 11 18 1 1260.56 1646.12 187.90 o 13 18 1 1389.38 1485.38 160.21 o 15 18 1 2630.44 3130.07 234.35 o 17 18 1 831.24 795.32 151.66 o -18 19 1 510.21 404.28 148.18 o -16 19 1 2.79 -125.86 125.86 o -14 19 1 339.23 412.51 137.72 o -12 19 1 1443.03 1753.50 151.80 o -10 19 1 596.68 419.95 99.17 o -8 19 1 296.44 493.73 90.17 o -6 19 1 3060.87 3080.58 139.72 o -4 19 1 7605.48 7368.88 191.29 o -2 19 1 7348.20 7349.78 187.40 o 0 19 1 58.24 -10.87 74.66 o 2 19 1 5077.37 4646.71 165.45 o 4 19 1 5265.88 5119.66 215.71 o 6 19 1 556.50 467.61 131.33 o 8 19 1 2256.76 2832.50 196.73 o 10 19 1 2177.58 2469.50 195.99 o 12 19 1 506.30 640.38 152.33 o 14 19 1 630.32 408.40 132.65 o 16 19 1 2.72 -125.85 125.85 o 18 19 1 366.54 270.98 149.78 o -19 20 1 133.75 19.02 154.15 o -17 20 1 510.59 308.12 148.89 o -15 20 1 1484.85 1410.88 170.19 o -13 20 1 2654.17 3329.14 193.48 o -11 20 1 3009.72 4075.57 186.21 o -9 20 1 8905.60 9118.74 234.42 o -7 20 1 2633.60 2691.40 152.78 o -5 20 1 58.51 -60.21 88.17 o -3 20 1 1861.56 2171.40 130.62 o -1 20 1 208.35 227.58 102.45 o 1 20 1 111.35 -71.53 93.16 o 3 20 1 4226.37 4834.87 278.47 o 5 20 1 691.43 606.79 137.40 o 7 20 1 447.85 297.14 142.36 o 9 20 1 328.99 246.59 124.37 o 11 20 1 819.09 875.06 158.14 o 13 20 1 784.78 566.67 152.65 o 15 20 1 2128.73 2223.13 198.45 o 17 20 1 662.34 541.42 153.89 o 19 20 1 781.58 736.27 160.62 o -20 21 1 535.98 310.59 170.68 o -18 21 1 1108.65 1206.55 183.51 o -16 21 1 72.01 -5.50 134.49 o -14 21 1 2414.12 2956.17 246.00 o -12 21 1 5730.99 6098.61 240.47 o -10 21 1 2631.26 2950.33 177.11 o -8 21 1 957.95 839.77 139.65 o -6 21 1 750.15 336.72 107.35 o -4 21 1 13.82 -108.82 108.82 o -2 21 1 157.90 7.76 103.01 o 0 21 1 573.07 571.06 135.14 o 2 21 1 2680.23 2846.33 198.74 o 4 21 1 4130.38 4618.20 236.91 o 6 21 1 635.57 578.72 157.07 o 8 21 1 379.89 263.76 153.36 o 10 21 1 416.80 268.36 134.91 o 12 21 1 232.09 -136.12 136.12 o 14 21 1 10.33 -22.74 142.45 o 16 21 1 679.55 525.68 170.44 o 18 21 1 441.75 210.73 149.01 o 20 21 1 95.44 -78.09 144.66 o -19 22 1 7.42 -157.40 157.40 o -17 22 1 5.12 -62.76 161.75 o -15 22 1 2.97 -2.51 150.62 o -13 22 1 121.33 206.76 146.36 o -11 22 1 503.88 491.55 148.05 o -9 22 1 1242.78 1316.76 150.00 o -7 22 1 3543.37 4281.63 209.11 o -5 22 1 1055.72 771.50 148.99 o -3 22 1 834.14 765.53 139.34 o -1 22 1 3935.14 4302.60 241.68 o 1 22 1 2169.24 2384.34 191.49 o 3 22 1 2742.09 3032.10 212.20 o 5 22 1 2299.10 2516.72 230.35 o 7 22 1 921.84 1134.55 188.89 o 9 22 1 68.13 -147.13 147.13 o 11 22 1 1.23 -129.16 129.16 o 13 22 1 6.28 -128.83 144.54 o 15 22 1 55.82 -117.47 152.42 o 17 22 1 40.67 -143.94 153.94 o 19 22 1 73.42 204.45 170.23 o -16 23 1 601.83 314.65 172.48 o -14 23 1 2352.89 2208.16 277.14 o -12 23 1 831.77 743.68 182.92 o -10 23 1 110.16 42.31 146.62 o -8 23 1 57.65 -140.65 140.65 o -6 23 1 51.62 -38.69 123.75 o -4 23 1 429.66 28.30 139.35 o -2 23 1 705.80 583.02 149.07 o 0 23 1 1720.14 2336.43 202.01 o 2 23 1 5590.55 5756.45 257.68 o 4 23 1 3158.85 3930.06 274.16 o 6 23 1 573.38 572.49 177.42 o 8 23 1 84.06 -96.87 162.19 o 10 23 1 100.71 -118.09 155.16 o 12 23 1 138.31 -99.25 149.63 o 14 23 1 211.19 215.88 158.62 o 16 23 1 672.04 612.72 195.19 o -15 24 1 52.39 -51.00 214.55 o -13 24 1 24.16 -119.05 188.75 o -11 24 1 0.76 -136.16 196.48 o -9 24 1 74.87 -163.47 163.47 o -7 24 1 122.45 -138.68 143.83 o -5 24 1 1271.24 1220.53 186.07 o -3 24 1 691.58 642.63 170.28 o -1 24 1 1616.32 1643.49 191.14 o 1 24 1 5999.10 6061.31 303.09 o 3 24 1 1657.71 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