# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ll in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 622.73 _exptl_crystal_F_000 2916.00 _reflns_d_resolution_high 0.8427 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 25.0200 _cell_length_b 25.0200 _cell_length_c 10.6160 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 2 0 102708.19 119290.33 5628.02 o -2 4 0 101327.41 120220.12 2063.84 o -4 5 0 77996.52 95033.73 1766.21 o -1 5 0 66431.14 82741.44 4241.21 o -3 6 0 2271.20 2391.64 74.19 o 0 6 0 891.86 1027.43 78.78 o -5 7 0 32699.42 41161.36 1845.39 o -2 7 0 88622.25 107608.70 4343.24 o -7 8 0 861.66 1006.09 103.64 o -4 8 0 5375.14 7016.19 230.07 o -1 8 0 14805.46 18616.87 1143.21 o -6 9 0 7280.22 7989.10 415.61 o -3 9 0 37698.72 43942.78 2019.97 o 0 9 0 58841.50 71163.37 5765.83 o -8 10 0 5350.11 5629.24 225.15 o -5 10 0 2523.15 2893.27 136.71 o -2 10 0 40117.92 47894.42 3359.00 o -10 11 0 9209.04 11025.28 669.43 o -7 11 0 32121.96 41171.88 2721.96 o -4 11 0 148707.50 161630.88 6713.33 o -1 11 0 1579.82 1468.20 125.79 o -9 12 0 8609.10 10128.36 567.14 o -6 12 0 46269.28 53974.58 2573.27 o 0 12 0 26574.66 31229.23 2543.05 o -11 13 0 5157.61 6727.01 481.65 o -8 13 0 125381.95 145160.34 10720.70 o -5 13 0 3996.84 3621.32 128.10 o -2 13 0 27002.43 29981.09 2792.07 o -13 14 0 3395.58 3560.24 240.16 o -10 14 0 26349.12 30762.08 2367.72 o -7 14 0 4175.19 5225.67 260.32 o -4 14 0 26114.04 26334.50 1622.63 o -1 14 0 8156.10 9083.20 734.60 o -12 15 0 7592.18 9817.75 821.82 o -9 15 0 53916.61 58267.83 3561.01 o -6 15 0 36469.81 38021.73 1847.36 o -3 15 0 394.59 374.12 72.22 o 0 15 0 4918.71 5701.84 298.18 o -14 16 0 10237.96 12643.86 1145.32 o -11 16 0 22860.86 25501.27 2370.70 o -8 16 0 11268.95 11618.04 754.92 o -5 16 0 10512.65 9894.54 761.80 o -2 16 0 5596.35 5878.09 742.32 o -16 17 0 1683.55 2389.80 240.17 o -13 17 0 30.61 54.07 104.47 o -10 17 0 3927.95 4151.17 310.66 o -7 17 0 9206.86 8614.09 517.94 o -4 17 0 4977.30 5380.10 538.90 o -1 17 0 18192.36 21730.52 2183.50 o -15 18 0 18160.54 19485.26 1790.87 o -12 18 0 116.95 61.29 106.85 o -9 18 0 1994.79 2044.04 137.95 o -6 18 0 8905.31 10004.06 1174.72 o -3 18 0 2506.99 2880.02 166.17 o 0 18 0 588.23 590.47 153.80 o -17 19 0 139.96 15.24 119.83 o -14 19 0 4.01 -8.04 120.05 o -11 19 0 18532.35 19262.18 1501.45 o -8 19 0 191.86 295.86 104.22 o -5 19 0 10.03 -125.28 125.28 o -2 19 0 44.11 28.71 118.23 o -19 20 0 16789.70 19804.75 1432.14 o -16 20 0 2408.91 2392.64 202.29 o -13 20 0 7894.99 9113.37 996.95 o -10 20 0 21920.89 21638.39 2236.64 o -7 20 0 6293.78 6667.02 394.64 o -4 20 0 152.51 -36.77 141.76 o -1 20 0 2282.64 2759.29 320.40 o -18 21 0 7833.83 9381.84 670.35 o -15 21 0 2605.52 2449.32 252.47 o -12 21 0 1538.23 1449.83 168.71 o -9 21 0 1581.91 1506.23 212.67 o -6 21 0 2132.60 2298.02 241.91 o 0 21 0 22.28 88.74 196.42 o -20 22 0 4723.81 5411.87 260.08 o -17 22 0 5374.52 6023.95 599.92 o -14 22 0 43.17 108.43 138.52 o -11 22 0 803.43 791.93 196.37 o -8 22 0 17123.88 18834.05 2821.46 o -5 22 0 11929.09 11942.79 1811.74 o -2 22 0 3209.35 3431.61 382.42 o -22 23 0 119.53 220.91 214.58 o -19 23 0 2436.17 2994.94 267.68 o -16 23 0 6029.20 6158.68 605.89 o -13 23 0 7817.19 7727.08 1008.45 o -10 23 0 2130.55 2407.27 349.37 o -7 23 0 6.12 -29.46 185.43 o -4 23 0 18266.67 21868.24 2642.93 o -1 23 0 1645.60 1890.30 273.22 o -21 24 0 3579.60 3893.98 356.96 o -18 24 0 2617.89 2335.60 238.80 o -15 24 0 390.61 157.39 148.20 o -12 24 0 19892.36 20190.14 2888.92 o -9 24 0 1866.58 1920.71 463.20 o -6 24 0 23063.23 22014.69 3011.46 o -3 24 0 3437.92 3999.43 507.23 o 0 24 0 3360.02 3471.83 327.70 o -23 25 0 442.81 -4.98 224.08 o -20 25 0 644.85 672.93 167.98 o -17 25 0 836.32 609.33 175.54 o -14 25 0 918.65 1034.91 217.30 o -11 25 0 2065.92 2054.60 258.30 o -8 25 0 2511.32 2163.56 276.69 o -5 25 0 69.59 -205.37 205.37 o -2 25 0 4473.40 5707.12 906.92 o -25 26 0 98.25 355.32 241.48 o -22 26 0 5191.75 5422.32 539.73 o -19 26 0 1131.25 1073.24 193.65 o -16 26 0 9757.03 10556.19 1460.16 o -13 26 0 388.23 324.31 212.38 o -7 26 0 201.96 26.89 216.26 o -4 26 0 254.54 -16.27 229.35 o -1 26 0 4059.87 4781.04 382.13 o -24 27 0 552.73 598.37 369.16 o -21 27 0 1037.77 1126.61 193.84 o -18 27 0 5855.94 6049.42 1364.53 o -15 27 0 44.74 173.37 207.08 o -12 27 0 127.98 392.01 221.68 o -9 27 0 1316.76 1225.29 367.45 o -6 27 0 1658.35 1798.06 293.85 o -3 27 0 244.77 288.27 254.05 o -20 28 0 1746.60 1457.12 299.30 o -17 28 0 992.75 672.57 241.89 o -14 28 0 10359.52 10701.80 842.23 o -11 28 0 203.72 107.96 226.74 o -8 28 0 2507.41 2604.46 391.88 o -19 29 0 2486.37 2273.33 358.23 o -16 29 0 1000.38 986.15 393.64 o -13 29 0 1361.02 1331.94 273.83 o -10 29 0 99.09 180.45 246.32 o -1 1 1 67787.78 71675.81 1735.96 o -3 2 1 18883.73 18939.27 627.67 o 0 2 1 370744.19 404505.38 11262.48 o -5 3 1 108311.65 119476.07 5257.84 o -2 3 1 55212.35 55837.31 1348.27 o 1 3 1 85117.44 94599.13 3627.43 o -4 4 1 10518.56 10467.48 825.96 o 2 4 1 1607.10 2074.11 127.00 o -9 5 1 484.11 410.46 45.85 o -3 5 1 387788.84 417363.13 15444.87 o 0 5 1 31329.62 36561.61 1375.69 o 3 5 1 80676.30 92626.64 2130.70 o -11 6 1 34407.95 39783.66 1337.47 o -8 6 1 10448.33 10581.28 889.78 o -5 6 1 161433.47 168166.58 10152.98 o -2 6 1 3428.91 3914.78 98.09 o 1 6 1 3553.98 3782.55 228.72 o 4 6 1 14670.15 16514.47 778.38 o -13 7 1 77731.67 81216.54 3357.94 o -10 7 1 5350.41 6185.01 326.74 o -7 7 1 10322.00 10729.80 864.06 o -4 7 1 22935.82 24450.16 1017.17 o -1 7 1 134845.55 149360.53 8606.64 o 2 7 1 1239.24 1021.81 75.70 o 5 7 1 11883.66 13246.31 388.13 o -15 8 1 36364.97 33927.13 1869.96 o -12 8 1 22786.11 25611.44 1573.68 o -9 8 1 33908.91 38857.80 2571.92 o -6 8 1 6159.14 7035.80 454.11 o -3 8 1 4859.06 4737.53 133.07 o 0 8 1 1271.74 1703.84 106.81 o 3 8 1 38979.92 41240.86 1728.66 o 6 8 1 3121.17 3222.15 282.12 o -17 9 1 6379.62 6553.63 308.76 o -14 9 1 3798.33 4946.26 279.72 o -8 9 1 12283.53 12915.57 953.14 o -5 9 1 18782.40 19861.66 939.57 o -2 9 1 108641.70 114245.63 6847.80 o 1 9 1 44428.95 51119.70 3040.94 o 4 9 1 18371.33 19527.13 1093.45 o 7 9 1 2974.19 3944.45 239.97 o -19 10 1 18804.11 18459.44 1104.12 o -16 10 1 2847.88 2731.78 148.00 o -13 10 1 6478.06 7707.32 467.70 o -7 10 1 9027.07 10724.52 601.85 o -4 10 1 6564.04 6959.13 364.51 o -1 10 1 16.23 0.25 60.78 o 2 10 1 1308.94 1451.54 116.56 o 5 10 1 24691.59 28051.22 1066.32 o 8 10 1 6382.40 6625.36 451.92 o -21 11 1 1802.17 1808.47 185.11 o -18 11 1 11097.38 10931.50 920.98 o -15 11 1 42084.88 44584.88 3086.47 o -9 11 1 1382.45 1507.14 122.01 o -6 11 1 102697.21 109529.29 6200.22 o -3 11 1 11499.53 11024.48 613.15 o 0 11 1 1371.46 1221.02 117.29 o 3 11 1 514.97 1013.45 117.93 o 6 11 1 44371.98 47256.32 3641.02 o 9 11 1 34.15 -14.45 118.06 o -23 12 1 1613.75 1897.50 239.29 o -20 12 1 5573.28 5993.65 666.72 o -17 12 1 2541.77 2531.27 178.39 o -14 12 1 21866.40 25478.78 2426.91 o -11 12 1 8452.68 10156.65 749.83 o -8 12 1 27530.00 27784.08 1400.33 o -5 12 1 4110.70 5154.06 214.51 o -2 12 1 10432.97 11649.07 895.96 o 1 12 1 2488.76 3902.18 231.22 o 4 12 1 2043.02 2414.53 177.89 o 7 12 1 482.52 280.31 127.45 o 10 12 1 7484.96 6999.52 740.97 o -25 13 1 741.28 664.61 222.34 o -22 13 1 535.15 532.39 198.49 o -19 13 1 34.60 -159.37 159.37 o -16 13 1 494.84 684.68 91.12 o -10 13 1 835.68 816.57 110.47 o -7 13 1 4814.01 5784.55 295.04 o 2 13 1 1172.48 1581.74 129.07 o 5 13 1 4181.53 4471.18 295.17 o 8 13 1 12914.64 13409.48 1182.14 o 11 13 1 289.67 397.46 192.76 o -27 14 1 1120.75 1016.63 251.61 o -24 14 1 13988.75 16168.83 2280.57 o -21 14 1 2355.30 2640.60 253.91 o -18 14 1 2513.62 2828.36 292.04 o -15 14 1 17889.93 19010.26 1981.53 o -9 14 1 3860.33 4215.15 314.15 o -6 14 1 49926.61 50965.99 2293.32 o 0 14 1 5347.34 6429.98 354.96 o 3 14 1 131.25 35.87 118.88 o 6 14 1 585.60 518.02 172.79 o 9 14 1 899.49 711.10 161.04 o 12 14 1 12248.05 12628.21 1041.93 o -29 15 1 57.83 378.50 245.20 o -26 15 1 751.32 427.49 220.42 o -23 15 1 4801.90 5431.48 342.17 o -20 15 1 94.24 234.84 180.76 o -17 15 1 24.71 -118.29 118.29 o -14 15 1 80.44 -84.51 162.71 o -11 15 1 19.89 75.17 90.93 o -8 15 1 47322.88 45713.53 2790.87 o -5 15 1 7647.60 8478.68 392.73 o -2 15 1 2160.80 2698.77 283.38 o 1 15 1 3228.88 3840.91 180.75 o 4 15 1 5884.35 6523.15 637.10 o 7 15 1 8969.15 9533.72 1048.55 o 10 15 1 90.75 -183.24 183.24 o 13 15 1 10560.26 10422.01 1296.24 o -28 16 1 4736.68 4782.56 569.27 o -25 16 1 73.49 139.02 209.90 o -22 16 1 12122.83 12939.81 1528.76 o -19 16 1 114.92 305.78 167.72 o -16 16 1 43505.40 50984.67 4125.89 o -13 16 1 35357.24 37111.23 2888.96 o -10 16 1 11951.83 13434.52 1268.97 o -7 16 1 36834.45 36741.63 2512.94 o -4 16 1 51.84 231.65 116.57 o -1 16 1 6097.37 7747.10 429.36 o 2 16 1 6.39 -91.32 109.21 o 5 16 1 1989.71 1848.07 185.93 o 8 16 1 1036.89 1188.39 256.28 o 11 16 1 158.06 -5.85 207.51 o -27 17 1 3534.74 3930.51 393.19 o -24 17 1 653.20 372.17 216.29 o -21 17 1 6397.24 7432.89 773.29 o -18 17 1 970.84 1180.70 164.59 o -15 17 1 33.34 -58.94 106.21 o -12 17 1 942.76 1107.19 126.86 o -9 17 1 886.56 986.93 112.39 o -6 17 1 7476.06 7876.74 523.29 o -3 17 1 2643.79 3130.62 164.53 o 0 17 1 18.08 158.17 113.00 o 3 17 1 9178.61 10235.47 640.23 o 6 17 1 9.87 -108.39 135.22 o 9 17 1 144.86 162.72 165.65 o 12 17 1 316.52 256.43 237.31 o -29 18 1 758.88 607.00 264.97 o -26 18 1 12552.12 13074.58 538.28 o -23 18 1 556.74 719.78 226.50 o -20 18 1 16.44 -90.57 183.35 o -17 18 1 31385.01 35524.58 2494.94 o -14 18 1 27654.84 30498.49 2713.01 o -11 18 1 5579.03 5686.49 408.24 o -8 18 1 11186.00 11057.14 799.64 o -2 18 1 141.89 90.85 115.17 o 1 18 1 2177.98 2637.89 180.17 o 4 18 1 2049.89 1972.15 179.82 o 7 18 1 7.81 -145.60 145.60 o 10 18 1 38.37 225.18 215.36 o -28 19 1 7.97 -225.26 225.26 o -25 19 1 8949.35 10051.49 761.15 o -22 19 1 389.30 372.66 299.16 o -19 19 1 3766.20 4476.20 411.15 o -16 19 1 1129.89 1154.34 150.50 o -13 19 1 17.54 -9.90 108.26 o -10 19 1 979.11 818.48 119.24 o -7 19 1 4333.15 4080.35 391.22 o -4 19 1 2177.17 2564.03 163.00 o -1 19 1 18753.14 21102.85 1801.00 o 2 19 1 1874.72 1877.82 174.49 o 5 19 1 3536.68 3859.46 304.15 o 8 19 1 163.98 200.83 157.05 o -27 20 1 35.41 -143.51 238.12 o -24 20 1 2817.63 3035.32 309.37 o -21 20 1 11098.71 13898.49 1639.72 o -18 20 1 3445.33 3971.55 403.64 o -15 20 1 59748.33 60301.34 4479.99 o -12 20 1 12.07 -18.25 110.79 o -9 20 1 19189.22 18159.86 1741.96 o -3 20 1 9729.03 11569.85 1332.53 o 0 20 1 1305.64 1276.24 181.79 o 3 20 1 66.49 -61.29 158.13 o 6 20 1 7784.95 8283.16 731.57 o -26 21 1 938.92 1282.48 271.05 o -23 21 1 8979.30 11030.93 1348.26 o -20 21 1 8863.22 10568.20 1128.18 o -17 21 1 624.78 874.29 171.00 o -14 21 1 6873.09 7498.09 867.01 o -11 21 1 803.52 574.00 125.46 o -8 21 1 2.62 -61.03 137.40 o -5 21 1 114.45 -21.35 140.52 o -2 21 1 34.67 38.32 153.77 o 1 21 1 7632.34 8654.62 651.60 o 4 21 1 2503.82 2613.06 213.31 o 7 21 1 174.38 233.02 170.10 o -28 22 1 1.37 -156.95 240.98 o -25 22 1 326.42 458.64 247.17 o -22 22 1 561.52 795.49 236.14 o -19 22 1 3313.42 3852.74 235.28 o -16 22 1 2263.23 2185.82 231.72 o -13 22 1 5341.42 5088.50 778.61 o -10 22 1 21174.02 21491.49 3106.27 o -7 22 1 18259.10 18474.90 2204.48 o -4 22 1 3334.35 3252.58 443.79 o -1 22 1 359.77 431.51 180.44 o 2 22 1 20795.69 23544.27 2468.93 o 5 22 1 396.93 222.43 170.03 o -27 23 1 8549.09 10005.97 774.44 o -24 23 1 3388.93 3518.64 327.75 o -21 23 1 104.98 -13.23 203.11 o -18 23 1 9546.40 10868.66 918.02 o -15 23 1 592.48 385.47 166.30 o -12 23 1 1625.63 1789.42 224.70 o -9 23 1 1743.40 1718.58 338.50 o -6 23 1 0.47 45.59 184.64 o -3 23 1 2604.33 2686.70 235.18 o 0 23 1 2433.69 2640.66 325.20 o 3 23 1 3475.50 3474.83 316.09 o -26 24 1 149.38 247.14 312.69 o -23 24 1 129.05 130.31 222.17 o -20 24 1 28.57 -54.82 145.62 o -17 24 1 63.97 15.16 151.58 o -14 24 1 4444.28 4149.81 732.20 o -11 24 1 8069.37 7032.12 1322.15 o -8 24 1 17601.47 19627.48 2781.30 o -5 24 1 1185.36 1066.84 239.28 o -2 24 1 5746.96 6298.10 475.09 o 1 24 1 13.90 124.84 188.21 o -25 25 1 261.52 416.99 286.20 o -22 25 1 3.46 197.66 216.71 o -19 25 1 459.44 247.49 171.97 o -16 25 1 15972.66 17769.47 3105.36 o -13 25 1 8.03 -126.10 217.51 o -10 25 1 206.82 383.99 203.45 o -7 25 1 5215.05 5584.58 352.01 o -4 25 1 1142.37 1076.08 288.63 o -1 25 1 412.56 404.40 297.08 o -24 26 1 17.05 -95.89 227.48 o -21 26 1 6.15 -103.15 156.18 o -18 26 1 1655.64 1513.13 242.89 o -15 26 1 21.43 -236.75 236.75 o -12 26 1 6484.79 6328.10 884.56 o -9 26 1 324.56 389.51 219.47 o -6 26 1 3245.13 3342.84 325.89 o -3 26 1 7059.06 7904.49 590.18 o -23 27 1 235.02 96.40 232.08 o -20 27 1 1975.73 1959.88 239.85 o -17 27 1 7385.86 7657.66 1524.47 o -14 27 1 4994.16 5241.39 581.00 o -11 27 1 2578.06 2691.00 463.07 o -8 27 1 647.54 414.52 232.56 o -5 27 1 2091.96 2649.25 403.88 o -22 28 1 30.88 60.83 192.50 o -19 28 1 72.43 -112.36 203.54 o -16 28 1 4990.01 5080.78 1025.98 o -13 28 1 305.92 231.80 222.26 o -10 28 1 3601.05 3594.68 350.05 o -7 28 1 1177.35 1142.45 304.03 o -18 29 1 7639.81 8594.79 1760.35 o -15 29 1 5.86 -262.37 262.37 o -12 29 1 7.25 125.08 229.75 o 0 1 2 20928.97 21546.16 317.21 o -2 2 2 400.44 389.45 43.19 o 1 2 2 39674.86 40212.70 646.52 o -4 3 2 13782.92 14497.14 320.76 o -1 3 2 136950.05 134587.08 5214.28 o 2 3 2 1290.63 1404.89 63.74 o -6 4 2 29869.15 30629.74 1309.36 o -3 4 2 6725.73 7070.20 406.77 o 0 4 2 980.48 1118.73 50.27 o 3 4 2 2594.87 2477.44 132.04 o -8 5 2 31654.93 31101.60 2220.64 o -5 5 2 78713.55 82010.09 2781.95 o -2 5 2 29144.36 26987.83 1152.81 o 1 5 2 78000.46 78635.09 1360.14 o 4 5 2 66.02 73.06 42.46 o -10 6 2 140.07 281.21 57.93 o -7 6 2 94.50 115.83 51.12 o -4 6 2 11983.45 12925.02 557.43 o -1 6 2 52.15 97.63 41.07 o 2 6 2 55099.34 60845.80 1064.59 o 5 6 2 18722.74 17268.72 566.54 o -12 7 2 19486.41 23639.03 1307.28 o -9 7 2 1674.23 2050.11 229.30 o -6 7 2 4.05 51.38 45.76 o -3 7 2 45312.55 42048.99 1421.74 o 0 7 2 5851.87 6426.39 179.61 o 3 7 2 199115.13 211398.83 4791.12 o 6 7 2 10555.10 10662.95 472.08 o -14 8 2 7651.03 7845.49 505.04 o -11 8 2 8102.66 8737.29 737.08 o -8 8 2 22574.83 21468.88 1369.75 o -5 8 2 129889.89 121532.59 6566.72 o -2 8 2 26235.43 23749.18 819.16 o 1 8 2 23545.52 24258.06 862.29 o 4 8 2 55744.98 59559.01 1071.79 o 7 8 2 23897.30 23980.67 1205.06 o -16 9 2 1329.88 1222.73 155.54 o -13 9 2 9064.37 9089.16 570.47 o -10 9 2 18.99 135.12 57.77 o -7 9 2 16745.79 17743.57 785.66 o -4 9 2 1239.93 1246.70 69.02 o -1 9 2 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