# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2239070 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 13.20080 _cell_length_b 13.2008 _cell_length_c 26.6950 _exptl_crystal_F_000 1944.00 _reflns_d_resolution_high 0.7709 _cod_data_source_file tk5284Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FL in R3c ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.67 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -y,-x,1/2+z x,x-y,1/2+z -x+y,y,1/2+z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3-x+y,2/3-x,2/3+z 1/3-y,2/3-x,1/6+z 1/3+x,2/3+x-y,1/6+z 1/3-x+y,2/3+y,1/6+z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3-x+y,1/3-x,1/3+z 2/3-y,1/3-x,5/6+z 2/3+x,1/3+x-y,5/6+z 2/3-x+y,1/3+y,5/6+z 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 _refln_sint/lambda -1 3 -31 78.62 19.17 36.90 o 0.59204 0 0 -30 373.61 366.33 106.35 o 0.56189 -1 2 -30 95.05 46.20 33.83 o 0.56698 -3 3 -30 329.78 132.53 62.62 o 0.57701 0 3 -30 67.80 8.51 45.03 o 0.57701 -2 4 -30 12.13 11.51 38.87 o 0.58196 -2 3 -29 3.90 20.21 35.91 o 0.55535 -1 4 -29 47.17 3.00 37.74 o 0.56559 -3 5 -29 26.36 23.58 37.80 o 0.57565 -5 6 -29 28.76 28.27 36.65 o 0.59525 -2 6 -29 173.63 59.69 46.18 o 0.59041 0 1 -28 576.17 275.37 54.49 o 0.52626 -2 2 -28 26.89 140.43 51.14 o 0.53168 -1 3 -28 22.87 18.43 31.49 o 0.53705 -3 4 -28 101.34 39.21 38.30 o 0.54763 0 4 -28 2.45 48.33 53.83 o 0.55284 -5 5 -28 241.19 50.58 38.81 o 0.56820 -2 5 -28 4.86 23.82 36.40 o 0.55801 -4 6 -28 10.19 23.93 32.93 o 0.57323 -1 6 -28 23.19 13.02 40.58 o 0.57821 -3 7 -28 55.71 73.63 35.04 o 0.58805 -1 2 -27 197.11 151.49 33.72 o 0.51135 -2 4 -27 229.65 22.21 27.96 o 0.52791 -4 5 -27 84.08 85.81 33.00 o 0.54397 -1 5 -27 36.14 53.25 41.65 o 0.54397 -3 6 -27 31.51 26.29 34.12 o 0.55442 -5 7 -27 132.53 75.94 32.00 o 0.57475 -2 7 -27 2.12 21.86 39.42 o 0.57475 -4 8 -27 106.71 19.99 33.85 o 0.58954 -1 1 -26 248.46 389.70 54.49 o 0.48894 0 2 -26 5.46 309.87 50.03 o 0.49477 -2 3 -26 296.48 38.82 33.19 o 0.50053 -4 4 -26 152.24 123.33 38.68 o 0.51745 -1 4 -26 170.53 32.17 32.46 o 0.51187 -3 5 -26 141.26 13.72 27.92 o 0.52296 0 5 -26 304.41 0.00 55.15 o 0.53382 -5 6 -26 115.41 0.00 25.36 o 0.54447 -2 6 -26 233.19 31.37 39.38 o 0.53917 -7 7 -26 481.54 52.73 47.11 o 0.57522 -4 7 -26 150.37 90.04 31.02 o 0.55491 -1 7 -26 5.46 14.10 39.74 o 0.56515 -6 8 -26 206.58 32.69 29.90 o 0.58018 -3 8 -26 91.64 14.15 32.62 o 0.57522 -5 9 -26 136.92 6.28 30.15 o 0.59483 -1 3 -25 76.69 188.35 31.89 o 0.48233 -3 4 -25 293.22 242.74 30.04 o 0.49409 -2 5 -25 244.77 0.60 26.17 o 0.50557 -4 6 -25 38.86 45.30 26.27 o 0.52232 -1 6 -25 189.48 35.18 38.59 o 0.52778 -6 7 -25 34.06 29.23 28.56 o 0.54910 -3 7 -25 136.62 22.54 27.89 o 0.53854 -5 8 -25 1.01 8.81 28.83 o 0.55945 -2 8 -25 71.32 0.00 40.32 o 0.56455 -7 9 -25 47.53 47.99 34.39 o 0.58942 -4 9 -25 25.18 6.45 26.88 o 0.57960 0 0 -24 7252.44 10036.67 299.37 o 0.44952 -1 2 -24 37.07 21.89 23.48 o 0.45585 -3 3 -24 380.67 346.32 43.43 o 0.46827 0 3 -24 1604.77 110.26 41.65 o 0.46827 -2 4 -24 361.21 138.06 26.10 o 0.47436 -4 5 -24 33.33 33.36 24.27 o 0.49217 -1 5 -24 87.95 97.29 39.12 o 0.49217 -6 6 -24 883.69 499.53 51.14 o 0.52051 -3 6 -24 533.40 195.18 28.28 o 0.50370 0 6 -24 292.00 204.83 74.84 o 0.52051 -5 7 -24 82.09 16.82 27.49 o 0.52599 -2 7 -24 123.50 90.67 34.33 o 0.52599 -7 8 -24 50.82 18.57 32.10 o 0.55776 -4 8 -24 17.57 48.46 29.63 o 0.54211 -1 8 -24 37.44 0.00 43.11 o 0.55776 -6 9 -24 159.14 27.24 30.16 o 0.56796 -3 9 -24 39.29 8.03 29.82 o 0.56796 -5 10 -24 89.47 30.21 29.18 o 0.58782 -2 3 -23 544.28 306.76 26.72 o 0.44606 -1 4 -23 216.17 280.33 27.49 o 0.45874 -3 5 -23 72.38 44.82 22.65 o 0.47108 -5 6 -23 295.06 145.59 27.55 o 0.49485 -2 6 -23 104.14 31.20 24.13 o 0.48902 -4 7 -23 35.88 54.08 28.73 o 0.50631 -1 7 -23 116.29 27.85 41.50 o 0.51752 -6 8 -23 7.96 30.87 27.90 o 0.53390 -3 8 -23 6.88 17.08 26.09 o 0.52849 -8 9 -23 372.51 46.52 35.91 o 0.57028 -5 9 -23 98.06 12.24 27.19 o 0.54978 -2 9 -23 79.17 73.05 40.81 o 0.56012 -7 10 -23 152.25 72.66 35.29 o 0.58025 -4 10 -23 15.13 0.00 28.07 o 0.57528 0 1 -22 2793.82 1885.64 80.70 o 0.41437 -2 2 -22 481.21 187.91 35.04 o 0.42124 -1 3 -22 230.84 212.90 24.77 o 0.42800 -3 4 -22 49.32 89.05 24.86 o 0.44120 0 4 -22 492.61 263.97 54.88 o 0.44766 -5 5 -22 225.31 27.01 32.24 o 0.46649 -2 5 -22 367.74 311.47 30.15 o 0.45402 -4 6 -22 178.87 188.01 27.05 o 0.47260 -1 6 -22 9.40 24.87 27.15 o 0.47863 -6 7 -22 32.71 94.16 27.97 o 0.50204 -3 7 -22 382.40 347.15 34.65 o 0.49047 0 7 -22 116.68 94.54 59.09 o 0.51334 -8 8 -22 20.72 90.55 51.47 o 0.54057 -5 8 -22 1.71 2.64 25.82 o 0.51334 -2 8 -22 99.44 54.17 35.28 o 0.51890 -7 9 -22 1.38 25.81 32.62 o 0.54585 -4 9 -22 93.33 38.56 29.15 o 0.53523 -1 9 -22 72.54 59.41 36.83 o 0.55626 -9 10 -22 145.36 55.57 36.40 o 0.58639 -6 10 -22 21.05 28.82 28.97 o 0.56140 -3 10 -22 44.03 91.17 40.01 o 0.56648 -5 11 -22 83.71 6.79 29.43 o 0.58639 -1 2 -21 1866.50 1099.05 35.19 o 0.40055 -2 4 -21 130.87 202.97 26.79 o 0.42150 -4 5 -21 7.07 61.46 24.78 o 0.44145 -1 5 -21 1999.44 756.53 37.05 o 0.44145 -3 6 -21 15.27 46.70 23.57 o 0.45426 -5 7 -21 424.63 321.99 32.38 o 0.47886 -2 7 -21 105.38 159.81 29.86 o 0.47886 -7 8 -21 190.47 211.32 37.37 o 0.51355 -4 8 -21 74.60 19.60 25.61 o 0.49651 -1 8 -21 660.18 139.63 38.53 o 0.51355 -6 9 -21 23.67 65.93 28.08 o 0.52461 -3 9 -21 46.84 34.45 28.07 o 0.52461 -8 10 -21 57.59 80.19 36.24 o 0.56159 -5 10 -21 7.44 0.78 26.28 o 0.54605 -2 10 -21 209.44 307.51 47.32 o 0.56159 -7 11 -21 1.03 141.27 38.71 o 0.57671 -4 11 -21 99.02 31.48 32.27 o 0.57671 -1 1 -20 1065.15 1586.09 54.32 o 0.37714 0 2 -20 2233.66 1693.77 54.61 o 0.38467 -2 3 -20 609.90 340.55 25.65 o 0.39206 -4 4 -20 319.53 35.36 33.96 o 0.41343 -1 4 -20 770.43 96.30 21.11 o 0.40643 -3 5 -20 86.17 31.44 23.41 o 0.42032 0 5 -20 2094.81 507.22 47.65 o 0.43375 -5 6 -20 102.81 15.91 21.34 o 0.44679 -2 6 -20 1097.70 483.45 33.38 o 0.44032 -7 7 -20 225.22 52.61 43.11 o 0.48379 -4 7 -20 103.01 65.85 26.55 o 0.45945 -1 7 -20 260.24 103.84 28.51 o 0.47178 -6 8 -20 53.88 42.55 26.45 o 0.48968 -3 8 -20 57.99 30.66 26.07 o 0.48379 0 8 -20 142.84 3.65 37.52 o 0.51259 -8 9 -20 6.29 13.20 31.80 o 0.52911 -5 9 -20 311.49 4.07 25.24 o 0.50696 -2 9 -20 278.26 202.73 40.81 o 0.51815 -10 10 -20 260.78 93.29 52.99 o 0.57585 -7 10 -20 147.01 80.92 30.00 o 0.53985 -4 10 -20 412.75 89.74 30.10 o 0.53451 -1 10 -20 50.26 84.26 31.97 o 0.56071 -9 11 -20 281.82 201.56 40.77 o 0.58081 -6 11 -20 114.32 37.88 28.35 o 0.56071 -3 11 -20 21.46 69.59 38.66 o 0.57085 -8 12 -20 40.91 0.00 36.25 o 0.59545 -5 12 -20 46.73 18.60 31.42 o 0.59061 -1 3 -19 126.84 351.41 22.20 o 0.37421 -3 4 -19 537.75 284.85 27.05 o 0.38924 -2 5 -19 442.45 52.27 23.85 o 0.40371 -4 6 -19 754.88 274.51 27.79 o 0.42450 -1 6 -19 308.56 1332.44 46.51 o 0.43121 -6 7 -19 144.42 145.13 28.17 o 0.45705 -3 7 -19 122.13 134.86 28.24 o 0.44432 -5 8 -19 310.04 30.65 22.98 o 0.46944 -2 8 -19 183.20 91.38 25.77 o 0.47551 -7 9 -19 216.49 201.69 32.08 o 0.50478 -4 9 -19 74.71 40.98 26.88 o 0.49328 -1 9 -19 480.37 321.21 36.73 o 0.51602 -9 10 -19 32.72 0.00 31.58 o 0.54837 -6 10 -19 168.87 61.13 28.44 o 0.52155 -3 10 -19 59.78 74.67 30.90 o 0.52702 -8 11 -19 78.16 107.80 36.69 o 0.55874 -5 11 -19 158.14 11.69 27.41 o 0.54837 -2 11 -19 416.35 306.58 45.99 o 0.56891 -7 12 -19 72.28 43.86 31.19 o 0.57891 -4 12 -19 331.42 172.77 40.81 o 0.58385 0 0 -18 13527.54 24214.67 283.93 o 0.33714 -1 2 -18 1071.02 566.76 22.86 o 0.34554 -3 3 -18 3293.53 106.35 29.56 o 0.36177 0 3 -18 4200.03 1391.22 49.43 o 0.36177 -2 4 -18 23.58 387.92 23.64 o 0.36961 -4 5 -18 35.88 6.95 20.97 o 0.39221 -1 5 -18 256.76 152.35 23.99 o 0.39221 -6 6 -18 3411.67 119.52 34.17 o 0.42723 -3 6 -18 1016.09 129.39 24.57 o 0.40658 0 6 -18 1150.20 333.31 48.21 o 0.42723 -5 7 -18 539.56 347.53 32.77 o 0.43389 -2 7 -18 363.91 217.66 26.73 o 0.43389 -7 8 -18 52.56 14.65 23.70 o 0.47190 -4 8 -18 55.30 53.45 25.38 o 0.45330 -1 8 -18 130.07 166.28 30.29 o 0.47190 -9 9 -18 1380.80 402.88 59.45 o 0.51827 -6 9 -18 1032.67 443.20 35.82 o 0.48391 -3 9 -18 760.52 39.02 24.99 o 0.48391 0 9 -18 1108.05 128.28 44.30 o 0.51827 -8 10 -18 116.15 76.81 33.05 o 0.52377 -5 10 -18 22.22 5.36 24.67 o 0.50707 -2 10 -18 837.22 862.71 49.31 o 0.52377 -10 11 -18 56.55 102.22 35.04 o 0.57095 -7 11 -18 31.54 64.52 28.51 o 0.53996 -4 11 -18 226.26 168.01 35.57 o 0.53996 -1 11 -18 30.25 19.86 27.66 o 0.57095 -9 12 -18 122.82 6.36 38.81 o 0.58092 -6 12 -18 62.40 42.27 30.18 o 0.56590 -3 12 -18 327.74 29.51 35.28 o 0.58092 -2 3 -17 926.35 321.77 19.53 o 0.33878 -1 4 -17 562.28 77.68 18.14 o 0.35532 -3 5 -17 541.12 191.68 23.85 o 0.37112 -5 6 -17 77.22 486.59 30.38 o 0.40085 -2 6 -17 825.72 475.99 27.16 o 0.39363 -4 7 -17 99.59 90.49 26.07 o 0.41492 -1 7 -17 61.43 407.72 36.24 o 0.42853 -6 8 -17 379.16 137.13 27.16 o 0.44816 -3 8 -17 75.36 35.74 21.65 o 0.44171 -8 9 -17 12.78 126.02 34.26 o 0.49094 -5 9 -17 838.08 202.04 29.46 o 0.46698 -2 9 -17 156.05 56.10 25.38 o 0.47911 -7 10 -17 520.13 112.19 27.71 o 0.50249 -4 10 -17 267.08 73.47 27.55 o 0.49675 -1 10 -17 631.79 573.60 44.72 o 0.52483 -9 11 -17 144.47 39.08 31.46 o 0.54626 -6 11 -17 157.47 70.20 27.97 o 0.52483 -3 11 -17 161.68 254.14 35.37 o 0.53566 -8 12 -17 206.82 340.24 49.10 o 0.56180 -5 12 -17 182.88 67.80 31.71 o 0.55667 -2 12 -17 78.42 205.24 36.90 o 0.58187 -7 13 -17 0.16 10.10 31.74 o 0.58678 0 1 -16 3786.51 8675.80 87.21 o 0.30285 -2 2 -16 7215.67 3165.34 46.38 o 0.31218 -1 3 -16 2423.99 938.72 25.55 o 0.32124 -3 4 -16 180.32 21.46 14.99 o 0.33863 0 4 -16 537.77 47.27 27.56 o 0.34700 -5 5 -16 562.66 184.14 32.93 o 0.37098 -2 5 -16 3580.55 593.27 26.39 o 0.35518 -4 6 -16 1379.72 574.27 30.80 o 0.37864 -1 6 -16 1072.27 151.88 23.23 o 0.38614 -6 7 -16 919.32 416.70 29.48 o 0.41480 -3 7 -16 1835.37 1189.39 39.66 o 0.40073 0 7 -16 190.70 525.91 54.26 o 0.42841 -8 8 -16 671.05 76.45 43.53 o 0.46068 -5 8 -16 481.55 46.35 25.86 o 0.42841 -2 8 -16 1011.86 102.89 25.38 o 0.43506 -7 9 -16 483.03 144.77 27.12 o 0.46687 -4 9 -16 517.12 28.18 21.44 o 0.45441 -1 9 -16 291.42 328.95 35.83 o 0.47900 -9 10 -16 80.05 95.40 33.91 o 0.51369 -6 10 -16 1164.83 235.00 31.25 o 0.48496 -3 10 -16 579.37 187.42 28.32 o 0.49084 0 10 -16 18.37 250.13 52.92 o 0.53018 -11 11 -16 435.06 23.32 46.38 o 0.56680 -8 11 -16 246.09 71.87 33.78 o 0.52474 -5 11 -16 1147.30 322.19 34.38 o 0.51369 -2 11 -16 318.71 339.86 38.58 o 0.53556 -10 12 -16 84.09 84.57 41.79 o 0.57184 -7 12 -16 179.43 62.47 31.87 o 0.54617 -4 12 -16 43.44 22.92 24.82 o 0.55140 -1 12 -16 31.37 38.44 29.86 o 0.58670 -9 13 -16 7.74 22.23 35.74 o 0.58670 -6 13 -16 16.90 11.38 29.05 o 0.57683 -1 2 -15 1066.35 468.57 18.66 o 0.29098 -2 4 -15 1075.47 695.54 25.23 o 0.31919 -4 5 -15 988.94 301.65 19.17 o 0.34511 -1 5 -15 699.82 2758.30 48.29 o 0.34511 -3 6 -15 101.62 110.49 18.99 o 0.36136 -5 7 -15 237.32 231.16 25.14 o 0.39183 -2 7 -15 1346.88 349.08 27.03 o 0.39183 -7 8 -15 1420.88 624.46 37.40 o 0.43355 -4 8 -15 93.77 2.74 19.86 o 0.41322 -1 8 -15 26.11 85.33 28.51 o 0.43355 -6 9 -15 246.46 89.54 25.70 o 0.44659 -3 9 -15 642.97 1132.18 44.39 o 0.44659 -8 10 -15 1548.72 1276.37 57.43 o 0.48950 -5 10 -15 511.23 554.21 32.29 o 0.47159 -2 10 -15 2622.42 2598.06 79.73 o 0.48950 -10 11 -15 68.72 78.98 32.66 o 0.53968 -7 11 -15 378.53 146.92 28.31 o 0.50678 -4 11 -15 192.76 24.89 26.74 o 0.50678 -1 11 -15 436.47 324.31 43.21 o 0.53968 -9 12 -15 35.65 269.01 48.67 o 0.55021 -6 12 -15 17.83 22.96 28.43 o 0.53434 -3 12 -15 144.49 226.66 42.30 o 0.55021 -8 13 -15 74.36 17.14 35.58 o 0.57069 -5 13 -15 2.16 100.89 39.87 o 0.57069 -1 1 -14 6814.06 7176.97 71.58 o 0.26584 0 2 -14 6724.47 5517.39 64.82 o 0.27642 -2 3 -14 1773.75 1619.36 29.92 o 0.28661 -4 4 -14 3124.91 1237.57 49.02 o 0.31522 -1 4 -14 355.05 54.82 14.26 o 0.30598 -3 5 -14 5701.16 2780.86 41.57 o 0.32419 0 5 -14 234.43 63.71 31.94 o 0.34144 -5 6 -14 1749.74 110.06 17.22 o 0.35785 -2 6 -14 514.96 1206.16 35.80 o 0.34974 -7 7 -14 245.96 39.23 29.98 o 0.40310 -4 7 -14 2450.96 712.30 27.90 o 0.37354 -1 7 -14 421.89 212.40 31.14 o 0.38860 -6 8 -14 715.21 451.11 32.81 o 0.41015 -3 8 -14 260.86 1106.11 39.71 o 0.40310 0 8 -14 76.52 213.19 43.53 o 0.43724 -8 9 -14 574.04 227.94 32.79 o 0.45650 -5 9 -14 7.58 25.70 20.80 o 0.43063 -2 9 -14 653.66 397.07 36.73 o 0.44375 -10 10 -14 229.38 135.93 45.39 o 0.50994 -7 10 -14 59.17 858.13 42.61 o 0.46891 -4 10 -14 205.54 316.16 34.82 o 0.46275 -1 10 -14 117.86 120.24 45.39 o 0.49277 -9 11 -14 532.03 194.44 35.83 o 0.51554 -6 11 -14 187.91 236.91 35.76 o 0.49277 -3 11 -14 476.35 368.45 43.25 o 0.50428 0 11 -14 547.69 145.74 70.90 o 0.54792 -11 12 -14 33.52 46.12 49.21 o 0.56848 -8 12 -14 91.33 12.92 35.28 o 0.53197 -5 12 -14 18.37 58.58 28.92 o 0.52655 -2 12 -14 73.53 53.79 45.39 o 0.55313 -10 13 -14 3.36 17.80 37.45 o 0.57848 -7 13 -14 72.49 48.54 38.53 o 0.55829 -4 13 -14 275.58 146.26 38.53 o 0.56848 -6 14 -14 23.52 29.07 37.35 o 0.59318 -1 3 -13 3185.18 1691.92 28.43 o 0.26959 -3 4 -13 1961.82 1138.84 25.93 o 0.29009 -2 5 -13 68.89 105.73 15.91 o 0.30924 -4 6 -13 497.36 2966.80 42.82 o 0.33593 -1 6 -13 2404.36 1144.54 35.61 o 0.34436 -6 7 -13 579.61 42.26 15.53 o 0.37622 -3 7 -13 487.62 907.63 33.84 o 0.36064 -5 8 -13 1061.29 223.37 24.00 o 0.39117 -2 8 -13 34.30 426.78 35.76 o 0.39844 -7 9 -13 838.81 391.32 32.31 o 0.43295 -4 9 -13 922.82 1109.10 44.05 o 0.41949 -1 9 -13 580.80 467.61 52.70 o 0.44601 -9 10 -13 1251.60 1528.49 57.16 o 0.48307 -6 10 -13 594.08 525.92 34.46 o 0.45240 -3 10 -13 912.35 432.18 37.15 o 0.45869 -8 11 -13 363.10 612.18 44.42 o 0.49480 -5 11 -13 33.19 37.00 26.68 o 0.48307 -2 11 -13 590.34 1204.22 77.84 o 0.50627 -10 12 -13 217.99 39.58 36.14 o 0.54450 -7 12 -13 8.05 74.22 37.00 o 0.51748 -4 12 -13 371.37 308.61 37.56 o 0.52300 -1 12 -13 153.50 53.54 47.11 o 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