# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' l-zr-a in P3(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 180.93 _exptl_crystal_F_000 972.00 _reflns_d_resolution_high 0.8395 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' _cell_length_a 10.4734 _cell_length_b 10.4734 _cell_length_c 28.1657 _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 1 -33 19.40 56.15 10.54 o 0 1 -33 36.58 55.04 14.34 o 1 1 -33 328.93 330.13 21.20 o -1 2 -33 288.45 333.90 15.83 o -1 1 -32 16.01 72.66 31.04 o 0 1 -32 364.68 361.48 21.08 o 1 1 -32 110.70 107.11 15.43 o -3 2 -32 182.01 215.17 21.83 o -2 2 -32 445.07 454.25 24.95 o -1 2 -32 75.27 102.35 12.40 o 0 2 -32 20.46 32.81 13.12 o 1 2 -32 100.25 111.97 15.92 o -3 3 -32 268.28 301.83 12.31 o -2 3 -32 311.53 346.23 13.16 o -1 3 -32 27.48 35.63 10.12 o 0 3 -32 71.60 91.36 15.52 o -1 1 -31 651.28 623.33 18.35 o 0 1 -31 82.20 79.89 14.40 o 1 1 -31 30.05 47.29 9.96 o -3 2 -31 252.19 259.85 22.59 o -2 2 -31 504.73 539.21 14.53 o -1 2 -31 209.96 229.00 18.72 o 0 2 -31 116.37 118.60 10.78 o 1 2 -31 257.61 221.26 18.53 o 2 2 -31 7.10 9.79 9.33 o -4 3 -31 346.46 328.40 13.57 o -3 3 -31 257.73 265.91 11.23 o -2 3 -31 166.04 191.53 14.74 o -1 3 -31 71.86 85.97 10.90 o 0 3 -31 84.85 66.52 10.32 o 1 3 -31 34.15 70.76 10.87 o -4 4 -31 96.50 125.60 11.11 o -3 4 -31 172.85 180.74 18.17 o -2 4 -31 320.46 339.04 12.80 o -1 4 -31 100.68 87.29 10.90 o 0 4 -31 63.80 54.48 12.51 o 0 0 -30 15.90 13.43 12.21 o -1 1 -30 43.73 72.82 10.27 o 0 1 -30 11.12 21.93 14.67 o 1 1 -30 327.35 345.35 21.57 o -3 2 -30 427.05 411.26 13.04 o -2 2 -30 304.40 351.61 12.37 o -1 2 -30 537.59 574.36 31.75 o 0 2 -30 327.34 377.49 26.58 o 1 2 -30 23.45 46.33 7.77 o 2 2 -30 56.31 67.04 12.82 o -5 3 -30 146.89 168.21 10.21 o -4 3 -30 13.33 26.74 8.06 o -3 3 -30 101.14 144.38 9.87 o -2 3 -30 275.07 315.16 12.01 o -1 3 -30 482.67 498.21 20.75 o 0 3 -30 92.64 74.79 18.74 o 1 3 -30 276.20 278.41 11.55 o 2 3 -30 149.91 133.09 11.11 o -5 4 -30 115.58 112.38 9.24 o -4 4 -30 374.60 392.89 13.49 o -3 4 -30 261.86 261.99 11.70 o -2 4 -30 9.44 24.38 10.38 o -1 4 -30 27.71 38.71 7.85 o 0 4 -30 30.04 16.23 9.39 o 1 4 -30 259.11 263.32 12.03 o -4 5 -30 43.65 67.61 8.86 o -3 5 -30 70.59 104.05 9.70 o -2 5 -30 225.89 226.65 13.44 o -1 5 -30 268.34 237.22 13.47 o -1 1 -29 47.58 59.47 12.97 o 0 1 -29 44.13 48.60 6.60 o 1 1 -29 884.30 914.57 17.84 o -3 2 -29 137.18 167.82 16.95 o -2 2 -29 405.22 413.89 12.76 o -1 2 -29 125.63 165.61 9.78 o 0 2 -29 225.44 240.23 18.40 o 1 2 -29 138.44 168.08 26.46 o 2 2 -29 464.90 450.63 19.05 o -5 3 -29 41.49 49.38 18.80 o -4 3 -29 58.13 54.52 8.25 o -3 3 -29 524.96 565.45 17.96 o -2 3 -29 459.68 444.28 13.26 o -1 3 -29 106.84 129.69 9.33 o 0 3 -29 196.80 185.38 23.51 o 1 3 -29 156.20 156.37 9.99 o 2 3 -29 38.69 59.53 11.81 o 3 3 -29 106.88 141.45 14.07 o -6 4 -29 63.50 72.38 11.75 o -5 4 -29 106.51 128.22 9.24 o -4 4 -29 153.53 155.39 13.16 o -3 4 -29 45.82 40.18 7.95 o -2 4 -29 81.15 138.76 9.66 o -1 4 -29 455.85 433.51 13.38 o 0 4 -29 102.76 95.81 10.77 o 1 4 -29 72.79 93.67 9.20 o 2 4 -29 214.46 207.33 16.58 o -5 5 -29 309.30 347.47 24.56 o -4 5 -29 39.88 64.97 8.47 o -3 5 -29 105.55 120.07 9.39 o -2 5 -29 182.20 180.96 17.81 o -1 5 -29 18.37 48.85 11.30 o 0 5 -29 25.34 31.70 8.23 o -4 6 -29 94.31 110.39 12.44 o -3 6 -29 170.68 203.73 15.96 o -2 6 -29 90.23 113.72 17.05 o -1 1 -28 130.41 141.80 11.43 o 0 1 -28 132.99 149.70 7.63 o 1 1 -28 134.26 137.62 10.82 o -3 2 -28 100.33 93.15 17.15 o -2 2 -28 295.26 294.98 11.12 o -1 2 -28 496.80 494.14 16.79 o 0 2 -28 327.60 386.76 12.19 o 1 2 -28 1066.33 1005.97 29.49 o 2 2 -28 103.28 125.08 8.14 o -5 3 -28 55.97 61.39 7.20 o -4 3 -28 369.74 379.43 12.60 o -3 3 -28 240.64 232.62 21.84 o -2 3 -28 71.25 82.71 8.64 o -1 3 -28 155.80 211.91 23.14 o 0 3 -28 389.14 396.19 13.27 o 1 3 -28 57.33 71.48 8.72 o 2 3 -28 295.37 310.63 16.64 o 3 3 -28 193.23 185.46 15.50 o -6 4 -28 4.35 12.82 6.08 o -5 4 -28 109.22 98.87 15.22 o -4 4 -28 29.40 36.89 7.53 o -3 4 -28 62.83 62.24 8.25 o -2 4 -28 705.15 675.84 15.83 o -1 4 -28 154.68 164.74 10.19 o 0 4 -28 121.50 106.20 9.32 o 1 4 -28 53.18 53.69 7.49 o 2 4 -28 94.48 124.04 10.25 o -6 5 -28 180.97 205.19 14.53 o -5 5 -28 50.64 76.23 10.38 o -4 5 -28 161.77 180.31 14.16 o -3 5 -28 23.45 24.13 12.00 o -2 5 -28 42.76 78.21 17.09 o -1 5 -28 116.26 106.49 9.23 o 0 5 -28 240.48 197.95 13.34 o 1 5 -28 109.37 110.44 22.08 o -5 6 -28 130.52 153.70 10.62 o -4 6 -28 117.61 120.55 9.57 o -3 6 -28 52.97 54.90 8.41 o -2 6 -28 213.64 198.21 26.34 o -1 6 -28 75.40 68.69 11.85 o 0 0 -27 13.14 13.06 12.09 o -1 1 -27 147.57 165.14 8.20 o 0 1 -27 535.92 522.26 17.61 o 1 1 -27 143.91 168.80 10.53 o -3 2 -27 694.60 670.67 17.99 o -2 2 -27 129.81 115.21 8.62 o -1 2 -27 424.26 394.39 14.57 o 0 2 -27 844.25 816.32 15.48 o 1 2 -27 110.93 163.23 10.58 o 2 2 -27 28.97 56.04 7.23 o -5 3 -27 366.37 371.60 11.26 o -4 3 -27 113.71 92.68 8.11 o -3 3 -27 10.09 -4.80 13.73 o -2 3 -27 24.17 66.87 7.88 o -1 3 -27 1049.80 1043.79 41.91 o 0 3 -27 365.42 383.08 12.25 o 1 3 -27 459.18 457.43 15.13 o 2 3 -27 277.42 249.51 12.14 o 3 3 -27 87.49 106.42 8.08 o -7 4 -27 44.58 71.04 8.29 o -6 4 -27 106.68 118.41 8.11 o -5 4 -27 151.58 158.44 9.73 o -4 4 -27 120.77 135.17 8.68 o -3 4 -27 283.72 273.40 15.33 o -2 4 -27 78.88 94.46 18.13 o -1 4 -27 181.03 220.60 11.33 o 0 4 -27 307.39 287.94 11.47 o 1 4 -27 405.69 354.92 12.46 o 2 4 -27 114.19 99.73 10.04 o 3 4 -27 286.90 224.35 11.92 o -7 5 -27 60.97 74.06 8.03 o -6 5 -27 43.91 31.99 9.44 o -5 5 -27 165.77 178.15 28.21 o -4 5 -27 69.31 84.14 12.14 o -3 5 -27 102.87 99.69 12.06 o -2 5 -27 453.66 447.58 30.44 o -1 5 -27 327.01 321.65 22.46 o 0 5 -27 50.46 48.25 9.83 o 1 5 -27 95.76 110.05 10.03 o 2 5 -27 190.98 201.52 22.34 o -6 6 -27 281.84 314.12 21.63 o -5 6 -27 107.70 117.08 9.79 o -4 6 -27 16.85 28.25 8.14 o -3 6 -27 90.94 114.70 9.67 o -2 6 -27 149.46 173.28 21.36 o -1 6 -27 89.68 104.72 12.56 o 0 6 -27 704.14 646.94 16.66 o -5 7 -27 42.99 65.02 8.91 o -4 7 -27 389.09 366.20 32.62 o -3 7 -27 88.28 73.20 14.20 o -2 7 -27 249.10 260.89 12.51 o -1 1 -26 54.03 90.59 6.53 o 0 1 -26 177.48 182.79 6.72 o 1 1 -26 668.57 667.40 11.11 o -3 2 -26 142.64 159.41 7.71 o -2 2 -26 271.60 294.38 13.80 o -1 2 -26 102.62 135.61 10.81 o 0 2 -26 287.46 317.24 8.29 o 1 2 -26 76.44 112.32 7.23 o 2 2 -26 952.08 840.55 42.91 o -5 3 -26 29.76 56.33 7.01 o -4 3 -26 68.80 65.18 9.35 o -3 3 -26 80.76 67.42 7.78 o -2 3 -26 667.71 615.96 37.01 o -1 3 -26 277.25 282.64 10.90 o 0 3 -26 477.08 467.01 13.17 o 1 3 -26 511.96 498.01 19.08 o 2 3 -26 149.38 173.47 16.06 o 3 3 -26 250.06 276.69 12.39 o -7 4 -26 336.60 312.76 11.06 o -6 4 -26 222.58 241.63 16.32 o -5 4 -26 148.24 144.05 9.57 o -4 4 -26 708.47 657.93 16.33 o -3 4 -26 189.05 157.34 12.65 o -2 4 -26 41.29 66.50 8.28 o -1 4 -26 891.55 857.91 37.78 o 0 4 -26 177.08 184.76 18.20 o 1 4 -26 182.99 202.30 13.52 o 2 4 -26 167.67 150.92 16.93 o 3 4 -26 84.56 108.98 9.54 o -7 5 -26 67.47 85.36 8.98 o -6 5 -26 229.48 246.27 13.11 o -5 5 -26 509.83 463.27 19.87 o -4 5 -26 51.77 58.50 7.78 o -3 5 -26 539.26 531.29 13.92 o -2 5 -26 205.51 195.11 10.26 o -1 5 -26 33.17 46.51 11.86 o 0 5 -26 87.74 96.01 16.16 o 1 5 -26 208.88 222.21 19.65 o 2 5 -26 74.52 71.74 9.44 o -7 6 -26 115.09 105.35 11.07 o -6 6 -26 7.39 8.14 14.06 o -5 6 -26 103.84 125.13 9.96 o -4 6 -26 182.07 213.56 11.30 o -3 6 -26 293.04 348.33 28.66 o -2 6 -26 24.63 34.28 17.98 o -1 6 -26 257.43 284.96 25.12 o 0 6 -26 3.32 37.49 12.37 o 1 6 -26 30.22 76.04 19.55 o -6 7 -26 126.66 129.82 9.48 o -5 7 -26 192.76 164.73 10.93 o -4 7 -26 19.24 44.49 8.23 o -3 7 -26 41.33 40.09 8.81 o -2 7 -26 86.56 103.36 13.94 o -1 7 -26 32.73 84.79 10.30 o -1 1 -25 1198.46 1118.90 13.23 o 0 1 -25 9.04 18.27 4.81 o 1 1 -25 694.85 678.55 11.85 o -3 2 -25 148.30 137.71 7.45 o -2 2 -25 180.80 163.87 7.36 o -1 2 -25 667.18 715.62 20.31 o 0 2 -25 286.77 295.52 8.17 o 1 2 -25 1301.16 1211.01 45.61 o 2 2 -25 3.93 42.07 8.08 o -5 3 -25 97.64 105.98 7.52 o -4 3 -25 138.59 145.90 7.89 o -3 3 -25 210.18 198.43 14.09 o -2 3 -25 69.84 74.87 7.24 o -1 3 -25 261.26 303.97 9.49 o 0 3 -25 616.32 603.02 13.14 o 1 3 -25 468.38 471.92 16.43 o 2 3 -25 688.16 663.12 47.87 o 3 3 -25 130.05 126.38 13.85 o -7 4 -25 89.58 108.91 8.16 o -6 4 -25 217.81 251.69 9.92 o -5 4 -25 400.55 351.77 20.81 o -4 4 -25 493.00 442.11 14.99 o -3 4 -25 29.17 35.41 9.64 o -2 4 -25 894.87 871.46 31.38 o -1 4 -25 142.76 186.45 8.29 o 0 4 -25 460.77 432.55 26.47 o 1 4 -25 17.04 36.59 8.21 o 2 4 -25 57.88 49.37 8.05 o 3 4 -25 48.45 68.11 12.69 o 4 4 -25 568.24 531.68 18.98 o -8 5 -25 109.91 125.13 14.39 o -7 5 -25 186.17 193.93 19.00 o -6 5 -25 203.73 221.94 12.99 o -5 5 -25 2.42 16.64 12.86 o -4 5 -25 391.07 445.17 33.07 o -3 5 -25 231.77 205.25 10.55 o -2 5 -25 37.87 71.20 9.11 o -1 5 -25 303.43 326.55 16.85 o 0 5 -25 428.24 365.26 12.19 o 1 5 -25 228.65 225.12 15.42 o 2 5 -25 77.00 71.61 9.45 o 3 5 -25 148.88 144.12 12.69 o -7 6 -25 140.54 127.49 10.49 o -6 6 -25 58.75 57.40 8.69 o -5 6 -25 99.50 134.20 14.68 o -4 6 -25 252.66 284.37 13.63 o -3 6 -25 315.78 329.17 12.20 o -2 6 -25 96.14 107.11 9.45 o -1 6 -25 150.84 163.77 9.08 o 0 6 -25 80.20 96.30 9.70 o 1 6 -25 511.53 503.24 20.78 o -7 7 -25 200.69 207.71 11.38 o -6 7 -25 114.92 119.85 16.20 o -5 7 -25 23.76 38.08 11.83 o -4 7 -25 110.69 123.03 17.39 o -3 7 -25 315.35 292.32 14.82 o -2 7 -25 75.05 80.95 9.00 o -1 7 -25 701.38 697.93 60.87 o 0 7 -25 44.38 69.25 10.16 o -5 8 -25 385.76 393.29 64.04 o -4 8 -25 55.86 81.61 14.41 o -3 8 -25 130.49 185.81 11.87 o 0 0 -24 1247.01 1279.75 20.66 o -1 1 -24 76.67 135.02 8.14 o 0 1 -24 84.94 149.71 6.82 o 1 1 -24 164.51 211.52 17.41 o -3 2 -24 442.84 420.22 10.08 o -2 2 -24 239.16 249.39 8.17 o -1 2 -24 818.62 790.07 33.88 o 0 2 -24 522.50 543.95 10.78 o 1 2 -24 27.61 40.98 5.36 o 2 2 -24 92.51 99.49 10.36 o -5 3 -24 955.16 897.67 35.71 o -4 3 -24 663.98 584.09 14.86 o -3 3 -24 0.94 -4.70 5.64 o -2 3 -24 129.69 138.08 8.45 o -1 3 -24 901.86 908.92 31.19 o 0 3 -24 294.01 302.12 8.96 o 1 3 -24 743.33 699.81 20.99 o 2 3 -24 151.58 202.36 8.83 o 3 3 -24 150.13 150.88 15.27 o -7 4 -24 123.41 128.88 9.14 o -6 4 -24 224.58 238.58 13.28 o -5 4 -24 918.98 815.16 21.76 o -4 4 -24 86.54 126.80 8.99 o -3 4 -24 347.77 384.49 28.02 o -2 4 -24 96.95 108.58 17.48 o -1 4 -24 395.19 430.23 13.68 o 0 4 -24 489.98 477.24 11.08 o 1 4 -24 801.56 791.32 16.38 o 2 4 -24 147.35 139.23 9.72 o 3 4 -24 301.65 271.28 10.88 o 4 4 -24 47.15 77.29 14.11 o -8 5 -24 319.02 342.64 15.61 o -7 5 -24 46.71 56.13 7.02 o -6 5 -24 27.83 37.02 7.87 o -5 5 -24 277.84 307.83 18.27 o -4 5 -24 938.63 826.13 68.14 o -3 5 -24 122.50 128.11 8.90 o -2 5 -24 1062.05 1107.06 53.32 o -1 5 -24 689.52 654.65 14.44 o 0 5 -24 29.28 38.09 8.66 o 1 5 -24 62.85 70.35 10.88 o 2 5 -24 164.88 132.26 9.11 o 3 5 -24 206.84 244.86 12.39 o -8 6 -24 291.19 284.64 11.16 o -7 6 -24 97.90 89.90 8.29 o -6 6 -24 333.84 339.75 12.66 o -5 6 -24 171.58 177.33 31.23 o -4 6 -24 349.97 326.00 11.57 o -3 6 -24 147.29 158.88 9.81 o -2 6 -24 106.69 102.20 14.82 o -1 6 -24 14.07 22.80 11.83 o 0 6 -24 404.42 381.22 13.31 o 1 6 -24 97.68 93.49 9.25 o 2 6 -24 17.96 68.62 13.80 o -8 7 -24 97.31 144.82 10.69 o -7 7 -24 83.58 94.55 14.28 o -6 7 -24 2.85 16.68 7.11 o -5 7 -24 118.99 132.28 13.58 o -4 7 -24 481.74 465.56 14.54 o -3 7 -24 124.56 124.69 17.72 o -2 7 -24 76.97 77.78 9.04 o -1 7 -24 68.30 132.40 19.15 o 0 7 -24 208.16 225.21 13.02 o 1 7 -24 76.41 99.61 10.56 o -7 8 -24 109.86 144.13 10.35 o -6 8 -24 54.72 64.59 7.99 o -5 8 -24 59.06 111.76 19.84 o -4 8 -24 13.14 27.01 8.95 o -3 8 -24 360.31 357.09 37.26 o -2 8 -24 210.52 265.64 25.94 o -1 8 -24 190.15 192.65 18.13 o -1 1 -23 187.68 265.09 13.57 o 0 1 -23 1526.30 1510.02 14.19 o 1 1 -23 756.67 688.08 21.66 o -3 2 -23 166.49 178.04 7.80 o -2 2 -23 1196.11 1152.35 35.88 o -1 2 -23 56.52 87.40 6.04 o 0 2 -23 291.04 293.48 10.93 o 1 2 -23 205.47 209.31 12.98 o 2 2 -23 840.42 802.70 19.53 o -5 3 -23 172.30 175.87 8.31 o -4 3 -23 163.99 168.14 7.76 o -3 3 -23 156.57 169.27 7.90 o -2 3 -23 539.42 508.99 15.71 o -1 3 -23 377.72 353.87 25.23 o 0 3 -23 449.16 433.42 13.48 o 1 3 -23 69.67 112.64 11.21 o 2 3 -23 445.76 466.48 11.12 o 3 3 -23 812.18 779.29 14.03 o -7 4 -23 425.12 393.15 11.46 o -6 4 -23 294.77 285.01 10.64 o -5 4 -23 158.08 173.12 8.38 o -4 4 -23 803.67 720.71 25.20 o -3 4 -23 793.00 757.34 36.13 o -2 4 -23 94.38 100.13 8.30 o -1 4 -23 806.77 772.47 12.97 o 0 4 -23 247.43 251.16 9.13 o 1 4 -23 504.59 477.83 13.45 o 2 4 -23 190.45 182.31 8.45 o 3 4 -23 149.11 157.26 21.89 o 4 4 -23 7.75 43.84 12.75 o -9 5 -23 145.92 148.87 13.04 o -8 5 -23 60.43 89.60 12.06 o -7 5 -23 113.45 112.11 8.18 o -6 5 -23 249.99 227.70 9.42 o -5 5 -23 1361.55 1310.28 30.49 o -4 5 -23 120.53 129.15 9.04 o -3 5 -23 826.42 858.72 42.31 o -2 5 -23 141.87 163.67 9.56 o -1 5 -23 315.75 308.57 24.10 o 0 5 -23 87.47 94.97 8.19 o 1 5 -23 179.35 170.47 9.77 o 2 5 -23 8.36 33.83 8.42 o 3 5 -23 263.97 213.21 11.44 o 4 5 -23 52.47 38.80 8.85 o -8 6 -23 147.98 174.49 11.11 o -7 6 -23 207.01 180.00 15.28 o -6 6 -23 9.15 9.28 7.29 o -5 6 -23 270.60 282.54 11.80 o -4 6 -23 367.72 345.51 21.55 o -3 6 -23 119.37 164.78 10.68 o -2 6 -23 149.72 160.49 10.95 o -1 6 -23 298.58 313.64 29.68 o 0 6 -23 3.79 22.65 8.00 o 1 6 -23 70.59 93.56 8.90 o 2 6 -23 348.42 344.35 27.03 o -8 7 -23 261.86 271.31 20.23 o -7 7 -23 3.09 22.34 8.16 o -6 7 -23 222.95 263.68 11.85 o -5 7 -23 183.98 190.39 10.51 o -4 7 -23 96.87 125.70 13.54 o -3 7 -23 16.41 33.42 9.35 o -2 7 -23 141.28 141.41 8.77 o -1 7 -23 137.90 149.30 24.14 o 0 7 -23 256.81 247.37 25.73 o 1 7 -23 368.07 334.23 13.37 o -7 8 -23 54.84 85.93 23.25 o -6 8 -23 193.25 234.00 11.47 o -5 8 -23 142.37 172.80 10.87 o -4 8 -23 608.60 563.68 36.34 o -3 8 -23 150.30 178.30 23.54 o -2 8 -23 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