# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 644.83 _exptl_crystal_F_000 3636.00 _reflns_d_resolution_high 0.7698 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 31.5519 _cell_length_b 31.5519 _cell_length_c 9.0255 _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 -2 4 0 307837.56 261761.91 2109.69 o -4 5 0 54321.64 57686.04 385.34 o -1 5 0 10496.12 5933.37 152.33 o -3 6 0 3289.74 4717.45 251.83 o 0 6 0 96265.06 78896.56 461.11 o -5 7 0 21931.49 25345.93 260.28 o -2 7 0 25907.73 32238.56 265.17 o -7 8 0 24834.15 23281.02 242.52 o -4 8 0 36906.69 36571.04 467.69 o -1 8 0 6.06 66.54 34.49 o -6 9 0 33669.45 34264.03 280.40 o -3 9 0 14400.21 14596.02 248.89 o 0 9 0 31063.97 33374.16 358.95 o -8 10 0 861.36 575.49 42.71 o -5 10 0 37790.39 39024.30 347.00 o -2 10 0 5964.06 7368.08 266.32 o -10 11 0 255.19 265.03 33.29 o -7 11 0 3329.67 2747.67 92.20 o -4 11 0 9712.61 11190.58 177.53 o -1 11 0 11108.21 11935.87 209.30 o -9 12 0 15399.63 15576.41 239.69 o -6 12 0 9813.60 11225.91 291.37 o -3 12 0 7106.90 6738.09 162.28 o 0 12 0 873.66 1397.31 135.16 o -11 13 0 695.61 738.35 56.29 o -8 13 0 2918.92 3033.87 109.25 o -5 13 0 14484.64 16391.44 233.65 o -2 13 0 44188.80 46525.47 491.25 o -13 14 0 86.25 132.66 60.29 o -10 14 0 27838.86 27020.91 314.31 o -7 14 0 16097.05 19080.14 350.78 o -4 14 0 534.58 477.58 51.86 o -1 14 0 13605.75 14725.97 244.01 o -12 15 0 2092.15 2385.83 109.54 o -9 15 0 43210.65 43724.46 443.39 o -6 15 0 92489.28 95074.84 603.77 o -3 15 0 26503.25 27381.99 336.90 o 0 15 0 30273.18 31135.90 409.80 o -14 16 0 57998.96 56552.84 610.61 o -11 16 0 24044.77 25413.95 352.03 o -8 16 0 23049.89 25606.46 410.29 o -5 16 0 8333.36 8017.27 205.43 o -2 16 0 189.91 88.00 27.03 o -16 17 0 745.37 700.47 77.49 o -13 17 0 66128.83 67777.17 636.32 o -10 17 0 10413.16 10620.92 235.85 o -7 17 0 11261.36 10317.35 235.84 o -4 17 0 59711.55 61075.62 587.07 o -1 17 0 6331.96 5782.09 188.04 o -15 18 0 2520.15 2761.73 120.67 o -12 18 0 81896.48 83742.03 679.83 o -9 18 0 9554.27 9589.68 229.44 o -6 18 0 415.74 239.06 162.90 o -3 18 0 4157.54 4174.71 161.36 o 0 18 0 2754.26 3025.86 132.69 o -17 19 0 6174.01 6335.95 207.20 o -14 19 0 39104.40 39506.34 544.87 o -11 19 0 3578.46 3816.57 169.61 o -8 19 0 1529.73 1722.45 137.70 o -5 19 0 1965.51 2260.67 112.12 o -2 19 0 991.49 1007.51 89.34 o -19 20 0 3161.61 3395.38 146.33 o -16 20 0 23929.87 24839.91 378.00 o -13 20 0 1632.39 1607.38 118.60 o -10 20 0 2366.47 2537.19 144.47 o -7 20 0 844.06 1146.74 103.12 o -4 20 0 11182.84 12185.32 290.65 o -1 20 0 28162.47 27930.77 413.22 o -18 21 0 516.13 445.82 92.54 o -15 21 0 14893.72 16112.67 334.42 o -12 21 0 11775.00 11556.70 312.96 o -9 21 0 10441.96 10323.01 344.81 o -6 21 0 1260.25 1689.97 105.49 o -3 21 0 3022.47 3188.96 143.78 o 0 21 0 1723.06 1984.61 165.48 o -20 22 0 903.52 839.16 86.44 o -17 22 0 9355.21 9318.56 263.22 o -14 22 0 7429.59 8191.25 246.06 o -11 22 0 2296.18 2030.17 128.49 o -8 22 0 9907.11 9883.63 275.81 o -5 22 0 20714.85 21241.03 342.22 o -2 22 0 4154.57 4232.39 185.88 o -22 23 0 302.52 209.20 63.94 o -19 23 0 6584.60 6647.13 233.35 o -16 23 0 17171.85 17049.67 402.96 o -13 23 0 18111.65 18329.37 436.24 o -10 23 0 1443.56 1515.15 123.54 o -7 23 0 7772.34 7851.36 228.07 o -4 23 0 7878.66 7917.28 233.00 o -1 23 0 13536.18 13734.73 383.23 o -21 24 0 1123.04 1177.71 104.89 o -18 24 0 13.65 13.41 39.18 o -15 24 0 211.77 105.46 58.87 o -12 24 0 1633.97 1601.95 115.40 o -9 24 0 40.11 40.59 53.53 o -6 24 0 6431.58 6346.22 213.17 o -3 24 0 8289.93 8730.51 309.52 o 0 24 0 241.98 276.50 95.35 o -23 25 0 3603.12 3451.88 184.20 o -20 25 0 320.00 329.29 73.51 o -17 25 0 530.12 487.88 72.55 o -14 25 0 574.32 622.84 76.67 o -11 25 0 32359.46 33210.91 584.55 o -8 25 0 10653.46 11341.47 350.90 o -5 25 0 5307.22 5336.11 245.47 o -2 25 0 4557.36 4454.34 227.85 o -25 26 0 34.11 -9.11 72.62 o -22 26 0 86.34 127.56 70.21 o -19 26 0 20770.35 21023.64 427.24 o -16 26 0 5888.35 6176.36 230.36 o -13 26 0 2674.41 3015.36 189.05 o -10 26 0 546.88 506.72 105.69 o -7 26 0 8390.53 9729.28 382.80 o -4 26 0 255.91 211.41 70.60 o -1 26 0 293.74 272.98 95.94 o -24 27 0 510.54 475.37 102.83 o -21 27 0 79.02 80.19 82.31 o -18 27 0 16.81 30.09 54.01 o -15 27 0 6549.01 6729.42 279.36 o -12 27 0 1020.64 1143.66 160.89 o -9 27 0 1188.65 1422.81 168.35 o -6 27 0 11042.33 11633.68 434.12 o -3 27 0 6068.59 6281.27 329.28 o 0 27 0 8923.07 8572.86 349.49 o -26 28 0 1934.83 1668.57 185.03 o -23 28 0 6761.04 7250.10 348.84 o -20 28 0 177.07 44.68 69.34 o -17 28 0 288.55 156.01 59.20 o -14 28 0 2255.89 2717.38 212.55 o -11 28 0 1591.81 1629.91 245.41 o -8 28 0 22306.81 23252.36 623.88 o -5 28 0 5295.65 5300.54 303.12 o -2 28 0 73.83 -10.56 89.08 o -28 29 0 2282.31 2315.04 208.70 o -25 29 0 407.80 273.15 90.63 o -22 29 0 517.20 523.43 102.39 o -19 29 0 1599.46 1125.96 139.16 o -16 29 0 3581.53 3809.21 251.80 o -13 29 0 370.59 447.53 283.09 o -10 29 0 12178.04 13214.84 471.84 o -7 29 0 8350.91 9495.27 408.76 o -4 29 0 1138.96 985.15 143.22 o -1 29 0 865.18 986.44 133.56 o -27 30 0 146.53 149.13 81.89 o -24 30 0 143.37 78.85 71.74 o -21 30 0 2248.52 1680.05 183.34 o -18 30 0 4078.97 3586.90 373.00 o -15 30 0 528.35 798.53 183.86 o -12 30 0 8362.23 9143.07 403.96 o -9 30 0 1025.63 1120.55 156.30 o -6 30 0 10137.81 10722.03 447.63 o -3 30 0 2241.44 2272.17 214.20 o 0 30 0 228.82 246.72 117.82 o -29 31 0 2593.40 2722.03 245.95 o -26 31 0 1812.91 1598.51 200.95 o -23 31 0 2369.21 2374.26 444.97 o -20 31 0 1376.69 1207.46 162.01 o -17 31 0 1332.49 1672.33 239.30 o -14 31 0 3246.87 3316.55 313.27 o -11 31 0 5733.26 6196.63 341.41 o -8 31 0 6260.55 5874.04 340.46 o -5 31 0 1136.12 1239.79 166.68 o -2 31 0 1351.09 1133.70 149.95 o -31 32 0 470.57 509.07 104.22 o -28 32 0 979.49 786.16 143.20 o -25 32 0 235.85 67.92 80.62 o -22 32 0 293.73 119.48 77.21 o -19 32 0 13.28 5.94 74.61 o -16 32 0 438.57 603.05 165.25 o -13 32 0 4109.38 4013.77 289.99 o -10 32 0 21431.53 24001.62 1208.82 o -7 32 0 860.91 856.75 150.11 o -4 32 0 795.79 584.54 119.82 o -1 32 0 1193.00 1203.22 154.50 o -30 33 0 1.03 -73.25 114.05 o -27 33 0 40.28 72.59 92.49 o -24 33 0 1082.06 886.96 172.86 o -21 33 0 3073.43 2138.69 470.39 o -18 33 0 8516.97 8559.76 506.33 o -15 33 0 703.75 833.77 179.48 o -12 33 0 42.27 155.62 130.59 o -9 33 0 1174.55 1281.34 177.93 o -6 33 0 197.43 152.38 92.33 o -3 33 0 1601.57 1486.61 164.87 o 0 33 0 2.20 -23.50 108.28 o -32 34 0 28.50 -6.94 90.00 o -29 34 0 1396.02 1348.85 187.32 o -26 34 0 3773.83 3883.70 401.32 o -23 34 0 304.44 144.53 91.96 o -20 34 0 79.55 167.48 230.19 o -17 34 0 908.95 1200.55 210.60 o -14 34 0 7.77 -111.20 94.21 o -11 34 0 0.50 67.13 93.76 o -8 34 0 1355.50 1499.31 197.90 o -5 34 0 1500.90 1194.02 166.40 o -2 34 0 523.60 452.83 115.93 o -34 35 0 1481.56 1506.01 236.00 o -31 35 0 2.13 51.65 89.28 o -28 35 0 388.72 363.75 111.80 o -25 35 0 231.79 160.40 87.69 o -22 35 0 1523.70 1556.96 250.39 o -19 35 0 324.73 703.40 191.32 o -16 35 0 1543.38 1469.49 186.59 o -13 35 0 156.56 218.87 109.69 o -10 35 0 125.28 336.83 115.87 o -7 35 0 2569.42 2578.10 247.75 o -4 35 0 83.92 -46.53 92.06 o -1 35 0 2.08 -167.34 111.56 o -33 36 0 1361.74 1408.16 191.64 o -30 36 0 1375.21 1251.35 176.56 o -27 36 0 574.19 605.53 230.22 o -24 36 0 1166.49 848.16 157.21 o -21 36 0 712.64 611.26 220.04 o -18 36 0 157.45 112.48 110.95 o -15 36 0 35.45 54.57 84.07 o -12 36 0 81.38 111.59 89.00 o -9 36 0 590.62 500.16 149.51 o -6 36 0 206.81 322.66 119.21 o -3 36 0 81.21 53.22 113.78 o -32 37 0 1101.93 935.99 169.93 o -29 37 0 710.25 746.51 156.45 o -26 37 0 124.36 -37.34 100.70 o -23 37 0 387.84 618.67 189.15 o -20 37 0 258.25 44.49 104.63 o -17 37 0 393.76 374.83 119.65 o -14 37 0 335.32 428.34 118.42 o -11 37 0 742.14 705.90 144.98 o -8 37 0 76.96 170.33 110.88 o -5 37 0 624.28 379.51 112.51 o -31 38 0 19.11 -54.53 145.35 o -28 38 0 861.65 446.75 220.18 o -25 38 0 644.39 706.07 212.62 o -22 38 0 32.42 272.51 162.36 o -19 38 0 1.61 49.78 90.57 o -16 38 0 942.30 842.83 162.44 o -13 38 0 1916.17 1834.82 227.13 o -10 38 0 83.31 59.62 96.56 o -7 38 0 552.35 492.27 106.64 o -30 39 0 6.95 -287.21 243.21 o -27 39 0 48.38 -49.16 99.64 o -24 39 0 1.44 77.38 115.84 o -21 39 0 1060.52 1132.14 212.66 o -18 39 0 583.71 652.96 145.43 o -15 39 0 74.77 -35.05 88.61 o -12 39 0 94.78 154.72 106.17 o -9 39 0 352.03 156.43 102.80 o -26 40 0 18.02 55.34 113.51 o -23 40 0 745.45 772.22 234.61 o -20 40 0 207.93 191.25 105.88 o -17 40 0 1245.37 1153.55 253.21 o -14 40 0 88.40 158.75 103.72 o -1 1 1 75158.86 55048.49 7829.56 o -3 2 1 112097.40 104166.31 1615.24 o 0 2 1 1708.09 781.99 46.35 o -5 3 1 105143.49 100265.16 765.71 o -2 3 1 176069.83 140283.70 1030.42 o 1 3 1 15710.13 9550.00 156.09 o -7 4 1 12272.42 10172.09 185.83 o -4 4 1 77681.79 62309.13 560.59 o -1 4 1 62624.13 62637.92 341.00 o 2 4 1 15581.80 14889.77 335.34 o -9 5 1 7896.45 7510.64 185.03 o -6 5 1 98.83 39.47 98.57 o 0 5 1 14685.92 19965.92 370.24 o 3 5 1 10519.64 13468.19 429.67 o -11 6 1 10119.92 8720.19 222.88 o -8 6 1 18069.42 20620.11 438.83 o -5 6 1 95233.10 92001.36 471.56 o -2 6 1 42023.56 40911.48 352.73 o 1 6 1 17213.93 19044.93 189.42 o 4 6 1 16601.76 16254.16 269.44 o -13 7 1 2648.47 2808.24 165.51 o -10 7 1 15771.41 14482.63 279.13 o -7 7 1 97116.63 93229.90 608.44 o -4 7 1 239609.91 240137.80 1333.74 o -1 7 1 10636.54 11691.10 131.86 o 2 7 1 17409.29 18669.95 216.85 o 5 7 1 2081.74 2394.99 100.21 o -15 8 1 40658.25 41521.33 631.83 o -12 8 1 28777.71 29176.02 382.96 o -9 8 1 6627.67 8100.38 195.57 o -6 8 1 33230.97 34444.18 315.37 o -3 8 1 13482.41 13576.50 175.67 o 0 8 1 23922.72 22948.09 235.38 o 3 8 1 9576.27 9855.72 181.32 o 6 8 1 21653.00 20596.48 290.43 o -17 9 1 146.33 148.54 82.04 o -14 9 1 5.69 30.47 29.63 o -11 9 1 1500.57 1137.30 73.02 o -8 9 1 108328.54 107472.40 995.77 o -5 9 1 101100.29 101516.89 984.53 o -2 9 1 10150.17 10525.47 142.87 o 1 9 1 12869.87 12970.62 229.27 o 4 9 1 106878.32 104856.42 584.56 o 7 9 1 77661.79 76785.73 600.93 o -19 10 1 583.99 585.55 106.07 o -16 10 1 1596.27 1507.88 113.28 o -13 10 1 4589.95 4818.32 141.94 o -10 10 1 32744.59 31207.28 373.01 o -7 10 1 15901.59 16808.02 221.31 o -4 10 1 151699.20 159233.91 676.82 o -1 10 1 63184.70 66319.28 411.98 o 2 10 1 12637.97 13731.29 207.52 o 5 10 1 13495.77 14400.94 236.26 o 8 10 1 80.90 87.08 72.04 o -21 11 1 16577.82 17125.08 386.03 o -18 11 1 14375.82 13819.17 324.08 o -15 11 1 5750.92 6236.48 217.85 o -12 11 1 46100.59 46767.69 489.21 o -9 11 1 7780.06 7573.12 158.82 o -6 11 1 7006.47 7612.17 145.05 o -3 11 1 18195.04 17880.75 245.02 o 0 11 1 14559.07 13236.97 216.48 o 3 11 1 7838.88 8942.39 181.46 o 6 11 1 100375.73 104024.12 799.23 o 9 11 1 49332.51 49210.90 605.50 o -23 12 1 2066.36 2250.86 152.27 o -20 12 1 3414.44 3117.35 191.66 o -17 12 1 13238.57 13807.68 317.94 o -14 12 1 5411.39 5742.47 164.47 o -11 12 1 5747.35 4867.84 158.72 o -8 12 1 4605.98 4678.09 129.78 o -5 12 1 72344.23 72405.19 505.28 o -2 12 1 46578.96 46033.98 356.47 o 1 12 1 106291.30 108158.59 883.49 o 4 12 1 8607.88 8700.84 206.68 o 7 12 1 29744.09 29021.88 451.62 o 10 12 1 134.35 152.13 47.79 o -25 13 1 670.68 730.53 109.38 o -22 13 1 25.23 15.81 44.32 o -19 13 1 1284.25 1530.17 114.75 o -16 13 1 5468.44 5703.18 176.41 o -13 13 1 3160.56 3118.11 136.57 o -10 13 1 30656.96 29437.39 339.54 o -7 13 1 116338.82 116001.20 755.46 o -4 13 1 5717.75 6825.62 154.90 o -1 13 1 10551.46 10040.46 188.89 o 2 13 1 30210.82 32909.34 363.21 o 5 13 1 3833.01 4401.43 171.26 o 8 13 1 20.78 -5.55 42.49 o 11 13 1 127.44 199.65 48.58 o -27 14 1 40.76 29.82 74.15 o -24 14 1 13.70 19.85 59.83 o -21 14 1 16595.52 16568.73 349.46 o -18 14 1 17074.35 16524.66 313.51 o -15 14 1 15345.03 14824.91 311.18 o -12 14 1 6466.30 6686.08 172.76 o -9 14 1 4998.96 5292.52 150.22 o -6 14 1 59804.48 65227.04 655.12 o -3 14 1 12914.29 12510.01 200.53 o 0 14 1 3660.84 3569.17 122.00 o 3 14 1 19742.77 20745.05 368.44 o 6 14 1 2671.90 2906.80 136.67 o 9 14 1 31588.71 33948.93 493.32 o 12 14 1 9586.75 9409.74 370.38 o -29 15 1 3.62 60.51 68.88 o -26 15 1 14872.09 15407.06 477.15 o -23 15 1 5611.90 5485.59 213.24 o -20 15 1 2061.39 1904.34 107.41 o -17 15 1 6031.38 6068.45 188.78 o -14 15 1 16903.53 16673.60 329.26 o -11 15 1 2069.26 1756.51 91.77 o -8 15 1 4096.87 4394.98 133.22 o -5 15 1 258.70 315.37 42.40 o -2 15 1 11119.17 11504.99 204.02 o 1 15 1 85161.82 89190.61 645.20 o 4 15 1 19585.64 19110.78 375.76 o 7 15 1 975.58 788.27 72.18 o 10 15 1 293.77 154.70 51.81 o 13 15 1 6088.87 5703.38 304.53 o -31 16 1 388.66 417.29 148.82 o -28 16 1 3193.50 3399.96 243.91 o -25 16 1 3022.66 3094.29 183.48 o -22 16 1 29767.56 30206.34 432.91 o -19 16 1 38544.27 38667.46 460.31 o -16 16 1 842.83 493.31 63.81 o -13 16 1 6653.18 7040.21 188.26 o -10 16 1 33720.25 36823.86 388.40 o -7 16 1 1573.81 1155.08 77.73 o -4 16 1 8239.24 8201.50 175.48 o -1 16 1 10694.46 11184.81 248.33 o 2 16 1 653.23 633.44 81.07 o 5 16 1 10273.87 9637.44 234.72 o 8 16 1 7306.97 7046.72 232.48 o 11 16 1 4678.82 4683.27 225.85 o 14 16 1 5979.88 6247.86 407.69 o -33 17 1 3.37 33.85 128.07 o -30 17 1 12297.58 12369.57 467.03 o -27 17 1 16419.38 16779.38 526.59 o -24 17 1 12364.65 12524.39 320.60 o -21 17 1 370.08 407.59 51.98 o -18 17 1 1409.63 1315.44 87.49 o -15 17 1 4835.47 4947.90 192.33 o -12 17 1 2054.50 2497.41 115.91 o -9 17 1 107.53 129.84 29.75 o -6 17 1 104.37 90.23 35.53 o -3 17 1 9381.73 8891.11 207.14 o 0 17 1 8887.20 8905.78 231.82 o 3 17 1 14581.29 14449.57 287.24 o 6 17 1 13241.92 14328.10 325.31 o 9 17 1 73.08 30.39 58.60 o 12 17 1 1623.06 1598.73 165.88 o 15 17 1 522.30 427.46 239.30 o -35 18 1 2398.14 2226.96 282.30 o -32 18 1 528.69 542.17 158.45 o -29 18 1 181.33 106.89 61.37 o -26 18 1 7288.70 7731.80 295.75 o -23 18 1 460.27 520.62 71.77 o -20 18 1 20548.89 20223.01 349.74 o -17 18 1 37333.34 39729.15 563.20 o -14 18 1 880.43 945.81 75.16 o -11 18 1 14709.46 13476.88 251.22 o -8 18 1 1151.67 916.68 72.79 o -5 18 1 15750.34 14925.49 304.24 o -2 18 1 8096.71 8360.11 210.65 o 1 18 1 121.17 112.62 37.16 o 4 18 1 900.09 824.34 84.24 o 7 18 1 2648.64 2646.36 168.07 o 10 18 1 4533.94 4929.49 265.92 o 13 18 1 460.24 247.28 101.29 o 16 18 1 1164.84 1068.44 210.65 o -37 19 1 5.61 -59.60 95.92 o -34 19 1 308.42 415.98 112.05 o -31 19 1 163.41 110.10 116.90 o -28 19 1 5690.63 5851.77 266.04 o -25 19 1 15419.85 16828.48 424.33 o -22 19 1 2133.76 2152.63 133.52 o 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