# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2007src0258 _shelx_title ' 2007src0258 in P4(3)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 143.44 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7700 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' _cell_length_a 11.5009 _cell_length_b 11.5009 _cell_length_c 16.7834 _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 3 5 -20 135.31 132.68 13.16 o -3 4 -19 331.78 259.10 18.94 o 2 4 -19 53.20 37.54 5.08 o 3 4 -19 1097.96 1062.51 31.65 o 4 4 -19 480.99 458.66 17.62 o -4 5 -19 677.98 669.96 22.63 o -3 5 -19 269.98 232.59 12.32 o -2 5 -19 10.42 7.99 9.85 o -1 5 -19 123.54 101.06 11.99 o 0 5 -19 830.89 781.85 49.09 o 1 5 -19 457.39 458.01 26.59 o 2 5 -19 260.66 288.20 18.56 o 3 5 -19 185.18 187.08 15.27 o 4 5 -19 97.62 89.97 6.48 o 5 5 -19 114.26 97.98 12.30 o -4 6 -19 7.73 1.93 6.46 o -3 6 -19 310.78 283.90 20.92 o -2 6 -19 256.32 244.56 18.06 o -1 6 -19 76.12 67.39 6.16 o 0 6 -19 8.38 4.22 4.37 o 1 6 -19 275.16 276.70 14.26 o 2 6 -19 727.93 718.57 30.71 o 3 6 -19 89.78 85.04 9.25 o 4 6 -19 201.57 189.26 10.59 o -2 7 -19 786.55 761.98 45.29 o -1 7 -19 365.91 319.39 19.82 o 0 7 -19 699.15 666.58 31.51 o 1 7 -19 11.68 16.07 14.77 o 2 7 -19 492.43 414.92 17.47 o 3 3 -18 322.13 338.59 20.24 o -3 4 -18 208.70 211.59 9.73 o -2 4 -18 729.63 754.49 25.23 o -1 4 -18 19.93 21.37 3.55 o 0 4 -18 166.33 155.73 18.14 o 1 4 -18 331.30 318.13 17.48 o 2 4 -18 146.31 138.11 8.79 o 3 4 -18 166.69 167.89 7.77 o 4 4 -18 132.56 137.92 9.32 o -4 5 -18 429.24 405.76 15.56 o -3 5 -18 41.98 36.11 7.34 o -2 5 -18 665.90 623.76 30.00 o -1 5 -18 754.11 730.57 30.67 o 0 5 -18 247.78 255.88 15.93 o 1 5 -18 223.29 193.54 10.33 o 2 5 -18 310.73 326.11 16.18 o 3 5 -18 1258.61 1205.90 34.39 o 4 5 -18 1075.09 1008.00 26.33 o 5 5 -18 32.32 33.99 4.73 o -5 6 -18 380.02 382.51 13.28 o -4 6 -18 1061.54 1061.12 40.77 o -3 6 -18 284.59 241.93 17.66 o -2 6 -18 949.78 957.38 26.69 o -1 6 -18 394.53 401.26 20.69 o 0 6 -18 202.47 176.00 10.63 o 1 6 -18 399.32 399.65 13.88 o 2 6 -18 17.96 14.10 6.15 o 3 6 -18 148.61 142.00 8.82 o 4 6 -18 201.14 200.33 12.19 o 5 6 -18 105.67 102.40 8.20 o -4 7 -18 78.49 75.73 6.45 o -3 7 -18 602.63 618.75 27.16 o -2 7 -18 85.06 82.20 7.65 o -1 7 -18 0.93 -5.45 10.50 o 0 7 -18 374.98 378.96 12.60 o 1 7 -18 192.21 177.31 8.09 o 2 7 -18 208.83 188.48 11.75 o 3 7 -18 812.82 796.96 28.71 o 4 7 -18 650.61 654.71 26.51 o -2 8 -18 418.33 377.85 15.31 o -1 8 -18 296.01 266.55 11.90 o 0 8 -18 999.26 1010.61 21.57 o 1 8 -18 338.15 332.29 12.77 o 2 8 -18 692.63 667.02 20.56 o -2 3 -17 914.70 943.08 99.73 o 2 3 -17 109.01 104.81 6.72 o 3 3 -17 382.65 388.06 15.37 o -3 4 -17 869.23 918.77 19.60 o -2 4 -17 956.08 937.61 26.43 o -1 4 -17 1454.25 1499.11 56.91 o 0 4 -17 169.31 160.68 16.30 o 1 4 -17 153.77 171.12 9.52 o 2 4 -17 46.17 42.23 11.66 o 3 4 -17 346.12 343.94 10.59 o 4 4 -17 282.14 279.76 13.58 o -4 5 -17 220.11 205.42 11.35 o -3 5 -17 1302.45 1328.92 30.86 o -2 5 -17 504.19 535.15 16.78 o -1 5 -17 1014.86 958.17 33.74 o 0 5 -17 185.01 197.55 10.06 o 1 5 -17 592.48 604.20 12.12 o 2 5 -17 202.60 208.91 8.05 o 3 5 -17 176.59 168.62 7.92 o 4 5 -17 97.73 103.89 7.38 o 5 5 -17 263.40 234.87 9.07 o -5 6 -17 799.20 757.96 21.18 o -4 6 -17 1433.90 1377.03 37.09 o -3 6 -17 131.11 123.94 8.35 o -2 6 -17 180.66 179.23 9.87 o -1 6 -17 4.11 5.56 4.49 o 0 6 -17 104.07 100.23 6.34 o 1 6 -17 341.04 330.83 10.12 o 2 6 -17 28.12 19.13 5.46 o 3 6 -17 101.78 111.27 6.43 o 4 6 -17 603.71 535.42 15.80 o 5 6 -17 388.74 390.97 17.54 o 6 6 -17 262.65 261.95 11.35 o -6 7 -17 325.65 283.09 13.79 o -5 7 -17 44.18 40.26 5.29 o -4 7 -17 80.63 76.40 6.73 o -3 7 -17 110.10 108.91 10.00 o -2 7 -17 138.25 127.54 11.62 o -1 7 -17 551.46 564.49 13.58 o 0 7 -17 178.91 166.85 7.03 o 1 7 -17 975.47 992.88 37.14 o 2 7 -17 632.71 632.28 15.88 o 3 7 -17 126.52 114.79 5.76 o 4 7 -17 406.92 377.19 15.96 o 5 7 -17 360.56 331.52 11.71 o 6 7 -17 173.81 176.52 9.43 o -4 8 -17 74.39 58.96 8.62 o -3 8 -17 13.19 9.91 8.50 o -2 8 -17 340.90 324.45 11.70 o -1 8 -17 177.87 166.13 7.35 o 0 8 -17 369.53 362.44 13.78 o 1 8 -17 386.21 422.81 13.55 o 2 8 -17 446.02 427.01 12.61 o 3 8 -17 645.90 661.64 27.47 o 4 8 -17 283.67 264.50 15.95 o -2 9 -17 155.60 149.90 6.73 o -1 9 -17 48.08 50.51 6.72 o 0 9 -17 500.00 449.29 15.52 o 1 9 -17 566.83 572.01 19.45 o 2 9 -17 82.91 79.75 7.12 o -2 3 -16 794.04 852.72 25.82 o -1 3 -16 139.04 120.18 13.15 o 0 3 -16 482.70 492.64 32.00 o 1 3 -16 514.29 532.26 40.40 o 2 3 -16 461.92 481.98 27.07 o 3 3 -16 269.66 268.29 12.28 o -3 4 -16 800.42 800.88 19.10 o -2 4 -16 144.67 138.62 7.91 o -1 4 -16 920.96 960.28 24.46 o 0 4 -16 206.99 200.56 6.45 o 1 4 -16 506.84 505.23 13.72 o 2 4 -16 34.68 38.45 5.15 o 3 4 -16 735.84 764.09 12.61 o 4 4 -16 1601.97 1591.54 27.34 o -4 5 -16 698.67 715.67 12.93 o -3 5 -16 682.04 675.02 13.37 o -2 5 -16 82.34 85.09 4.15 o -1 5 -16 134.51 140.08 6.32 o 0 5 -16 450.14 446.73 12.27 o 1 5 -16 51.68 52.89 3.42 o 2 5 -16 308.84 313.66 7.39 o 3 5 -16 30.02 31.69 3.66 o 4 5 -16 44.52 41.68 2.86 o 5 5 -16 275.26 294.43 9.06 o -5 6 -16 202.74 208.27 7.96 o -4 6 -16 354.92 385.88 14.18 o -3 6 -16 524.22 540.10 13.83 o -2 6 -16 811.82 825.81 15.35 o -1 6 -16 749.85 741.65 11.13 o 0 6 -16 1294.00 1379.77 20.40 o 1 6 -16 3.71 2.34 2.76 o 2 6 -16 55.03 69.59 3.20 o 3 6 -16 89.44 88.25 4.08 o 4 6 -16 504.26 498.40 14.22 o 5 6 -16 791.72 823.09 24.28 o 6 6 -16 45.25 49.79 8.56 o -6 7 -16 993.36 1015.92 29.12 o -5 7 -16 603.70 563.76 16.48 o -4 7 -16 390.04 369.51 13.06 o -3 7 -16 441.98 432.10 13.79 o -2 7 -16 58.39 53.74 4.84 o -1 7 -16 334.25 344.06 9.17 o 0 7 -16 272.13 282.60 8.44 o 1 7 -16 99.83 93.85 5.78 o 2 7 -16 340.64 317.86 9.89 o 3 7 -16 500.25 530.43 14.30 o 4 7 -16 651.71 650.06 18.70 o 5 7 -16 1203.22 1140.96 31.89 o 6 7 -16 275.69 260.72 13.74 o 7 7 -16 197.87 184.65 10.60 o -6 8 -16 143.56 126.34 9.23 o -5 8 -16 40.89 42.23 9.54 o -4 8 -16 250.70 257.59 11.82 o -3 8 -16 723.66 726.04 22.97 o -2 8 -16 282.68 268.98 10.41 o -1 8 -16 476.02 487.62 14.08 o 0 8 -16 1048.80 1055.49 29.55 o 1 8 -16 392.25 399.09 13.02 o 2 8 -16 43.66 51.90 6.49 o 3 8 -16 350.33 336.55 16.05 o 4 8 -16 200.56 171.63 8.53 o 5 8 -16 35.38 27.01 7.95 o 6 8 -16 32.73 39.63 6.98 o -4 9 -16 155.92 140.76 8.54 o -3 9 -16 47.53 41.23 7.29 o -2 9 -16 130.46 122.91 6.53 o -1 9 -16 109.38 100.48 6.66 o 0 9 -16 17.89 28.75 5.37 o 1 9 -16 388.75 410.76 16.13 o 2 9 -16 732.45 745.51 23.55 o 3 9 -16 142.08 141.75 9.86 o 4 9 -16 1352.27 1404.89 35.39 o -1 10 -16 284.47 271.14 10.96 o 0 10 -16 149.49 138.50 8.24 o 1 10 -16 358.45 347.11 14.44 o 2 2 -15 580.01 616.37 15.91 o -2 3 -15 1085.62 1098.00 22.61 o -1 3 -15 110.26 108.28 4.84 o 0 3 -15 2636.27 2598.85 83.51 o 1 3 -15 3191.85 3210.04 48.75 o 2 3 -15 511.79 513.88 9.98 o 3 3 -15 1032.61 966.13 26.07 o -3 4 -15 248.53 266.68 7.11 o -2 4 -15 2490.52 2485.16 45.73 o -1 4 -15 1952.65 2037.34 38.55 o 0 4 -15 64.91 57.71 5.58 o 1 4 -15 90.01 102.12 3.72 o 2 4 -15 367.41 395.17 10.19 o 3 4 -15 162.87 148.61 5.43 o 4 4 -15 782.20 776.91 15.91 o -4 5 -15 1139.12 1182.17 20.20 o -3 5 -15 3117.05 3222.30 38.91 o -2 5 -15 963.26 1008.65 13.86 o -1 5 -15 1589.77 1652.85 21.07 o 0 5 -15 1604.42 1646.46 23.74 o 1 5 -15 1021.42 1048.02 20.03 o 2 5 -15 138.97 143.30 5.79 o 3 5 -15 1159.71 1186.68 20.99 o 4 5 -15 1052.21 1131.21 16.72 o 5 5 -15 598.02 599.55 12.13 o -5 6 -15 196.78 217.33 8.03 o -4 6 -15 125.42 128.27 6.37 o -3 6 -15 393.35 425.51 27.05 o -2 6 -15 286.99 295.30 6.03 o -1 6 -15 11.80 8.77 2.50 o 0 6 -15 13.99 8.19 2.98 o 1 6 -15 114.31 118.57 4.19 o 2 6 -15 67.91 70.16 3.74 o 3 6 -15 311.11 319.40 8.05 o 4 6 -15 173.75 161.16 6.03 o 5 6 -15 38.10 42.51 5.15 o 6 6 -15 515.18 496.33 16.14 o -6 7 -15 534.93 489.33 16.03 o -5 7 -15 172.01 145.08 7.89 o -4 7 -15 533.40 549.60 13.43 o -3 7 -15 292.42 272.41 7.18 o -2 7 -15 311.36 316.38 6.68 o -1 7 -15 7.72 4.16 3.49 o 0 7 -15 164.28 159.26 6.06 o 1 7 -15 176.85 173.79 6.00 o 2 7 -15 117.27 118.04 4.76 o 3 7 -15 297.78 311.52 9.60 o 4 7 -15 284.69 274.64 9.54 o 5 7 -15 506.15 480.20 14.59 o 6 7 -15 41.80 31.04 5.90 o 7 7 -15 106.81 84.21 8.55 o -7 8 -15 11.30 12.74 6.18 o -6 8 -15 18.06 14.91 6.31 o -5 8 -15 226.05 234.16 12.27 o -4 8 -15 268.93 275.21 10.09 o -3 8 -15 356.83 339.36 11.13 o -2 8 -15 920.12 934.39 18.94 o -1 8 -15 19.02 25.56 3.77 o 0 8 -15 446.46 442.14 12.83 o 1 8 -15 275.20 273.10 8.66 o 2 8 -15 106.00 102.87 7.49 o 3 8 -15 425.75 425.38 13.89 o 4 8 -15 601.94 584.09 16.36 o 5 8 -15 141.17 135.67 9.37 o 6 8 -15 46.34 40.51 9.76 o 7 8 -15 129.70 122.05 10.20 o -6 9 -15 987.67 927.39 35.25 o -5 9 -15 446.23 431.70 17.77 o -4 9 -15 403.50 420.38 14.41 o -3 9 -15 186.03 188.17 8.74 o -2 9 -15 491.12 499.54 14.13 o -1 9 -15 228.69 199.39 7.04 o 0 9 -15 188.27 191.15 7.66 o 1 9 -15 368.93 372.35 12.08 o 2 9 -15 1066.35 1103.74 28.09 o 3 9 -15 309.55 299.38 10.81 o 4 9 -15 128.55 142.29 9.33 o 5 9 -15 342.26 325.04 17.61 o 6 9 -15 811.11 776.45 24.87 o -4 10 -15 298.11 276.97 11.86 o -3 10 -15 141.10 139.04 7.97 o -2 10 -15 10.42 8.97 7.43 o -1 10 -15 14.65 15.56 6.31 o 0 10 -15 120.88 125.68 8.16 o 1 10 -15 36.70 29.34 7.77 o 2 10 -15 675.68 660.70 23.21 o 3 10 -15 659.03 647.19 24.26 o 4 10 -15 4.92 2.13 6.01 o -1 2 -14 1498.45 1469.99 100.50 o 0 2 -14 625.24 686.07 91.70 o 1 2 -14 1022.28 1017.80 85.38 o 2 2 -14 1767.12 1766.89 40.83 o -2 3 -14 496.00 492.32 13.30 o -1 3 -14 587.67 581.52 17.66 o 0 3 -14 62.24 70.71 7.85 o 1 3 -14 453.48 441.75 7.29 o 2 3 -14 654.10 664.96 11.35 o 3 3 -14 1312.66 1330.84 18.71 o -3 4 -14 263.73 261.81 8.03 o -2 4 -14 3682.27 3655.85 46.85 o -1 4 -14 538.22 554.54 13.61 o 0 4 -14 1661.47 1590.36 26.23 o 1 4 -14 941.84 995.49 25.96 o 2 4 -14 846.64 816.46 15.61 o 3 4 -14 727.24 713.01 10.58 o 4 4 -14 515.50 495.62 8.90 o -4 5 -14 827.85 867.67 13.29 o -3 5 -14 40.48 49.23 4.49 o -2 5 -14 2798.75 2856.25 37.37 o -1 5 -14 1199.10 1226.89 14.66 o 0 5 -14 625.92 648.31 9.77 o 1 5 -14 693.60 690.64 11.27 o 2 5 -14 58.91 50.70 3.49 o 3 5 -14 621.27 620.59 9.61 o 4 5 -14 753.55 758.13 16.05 o 5 5 -14 715.11 703.42 11.67 o -5 6 -14 251.97 275.00 8.34 o -4 6 -14 1684.13 1716.44 27.29 o -3 6 -14 164.40 176.83 5.49 o -2 6 -14 160.75 151.76 4.29 o -1 6 -14 109.96 114.46 3.67 o 0 6 -14 436.90 455.85 10.23 o 1 6 -14 71.06 65.33 3.40 o 2 6 -14 141.64 160.70 5.33 o 3 6 -14 601.70 618.91 10.38 o 4 6 -14 398.84 403.31 8.51 o 5 6 -14 310.31 326.52 8.53 o 6 6 -14 24.21 27.23 4.45 o -6 7 -14 1405.00 1500.17 39.76 o -5 7 -14 68.45 69.90 5.64 o -4 7 -14 400.53 379.10 8.55 o -3 7 -14 683.75 675.20 11.52 o -2 7 -14 218.28 220.68 7.23 o -1 7 -14 577.12 592.41 9.54 o 0 7 -14 36.91 44.92 3.31 o 1 7 -14 1245.54 1303.21 21.31 o 2 7 -14 575.38 610.25 11.93 o 3 7 -14 139.29 141.46 5.41 o 4 7 -14 571.72 569.96 12.10 o 5 7 -14 44.71 45.57 4.58 o 6 7 -14 316.12 328.82 12.76 o 7 7 -14 399.06 379.31 15.45 o -7 8 -14 215.85 191.14 12.63 o -6 8 -14 446.29 402.63 18.24 o -5 8 -14 123.42 118.86 7.63 o -4 8 -14 217.05 226.37 9.30 o -3 8 -14 756.69 748.26 15.42 o -2 8 -14 773.77 792.64 14.81 o -1 8 -14 385.22 378.99 8.34 o 0 8 -14 56.71 65.17 4.18 o 1 8 -14 709.42 709.69 13.79 o 2 8 -14 921.63 970.57 20.51 o 3 8 -14 398.75 413.59 11.48 o 4 8 -14 531.28 574.34 16.67 o 5 8 -14 347.73 356.06 15.77 o 6 8 -14 867.22 881.69 28.06 o 7 8 -14 371.38 379.71 16.83 o 8 8 -14 40.24 36.05 6.20 o -7 9 -14 109.63 103.41 8.39 o -6 9 -14 304.69 334.10 14.15 o -5 9 -14 492.37 482.47 17.35 o -4 9 -14 376.00 362.78 13.26 o -3 9 -14 479.80 479.54 12.32 o -2 9 -14 1694.60 1689.81 40.21 o -1 9 -14 151.27 159.75 6.44 o 0 9 -14 480.32 501.99 12.95 o 1 9 -14 125.99 125.69 8.19 o 2 9 -14 133.07 133.51 7.47 o 3 9 -14 277.28 254.53 11.04 o 4 9 -14 175.37 165.08 9.97 o 5 9 -14 79.67 67.26 7.68 o 6 9 -14 91.31 84.49 10.42 o 7 9 -14 276.56 257.21 18.74 o -5 10 -14 398.41 393.64 15.06 o -4 10 -14 300.25 308.52 14.28 o -3 10 -14 251.80 246.13 8.94 o -2 10 -14 93.69 81.11 6.58 o -1 10 -14 347.65 326.97 10.64 o 0 10 -14 379.44 377.64 11.35 o 1 10 -14 273.67 291.79 13.23 o 2 10 -14 354.97 362.66 16.39 o 3 10 -14 482.82 468.43 17.78 o 4 10 -14 13.96 9.57 5.28 o 5 10 -14 49.07 50.17 7.46 o -3 11 -14 75.00 61.60 8.27 o -2 11 -14 56.69 47.42 7.06 o -1 11 -14 166.97 176.78 8.81 o 0 11 -14 244.71 242.18 10.23 o 1 11 -14 68.97 70.27 7.25 o 2 11 -14 107.73 78.61 7.37 o 3 11 -14 149.79 129.14 11.62 o -1 2 -13 72.10 81.81 3.31 o 0 2 -13 1680.15 1665.11 97.10 o 1 2 -13 202.59 188.34 8.68 o 2 2 -13 1024.00 1012.13 28.02 o -2 3 -13 192.17 196.92 5.59 o -1 3 -13 39.77 32.27 4.23 o 0 3 -13 2172.89 2177.94 42.31 o 1 3 -13 402.11 398.82 7.37 o 2 3 -13 1245.69 1240.54 21.84 o 3 3 -13 1085.26 1067.09 13.57 o -3 4 -13 1340.45 1363.92 16.10 o -2 4 -13 531.00 533.53 8.59 o -1 4 -13 1076.17 1105.92 12.56 o 0 4 -13 2364.53 2332.86 23.93 o 1 4 -13 257.40 249.60 5.58 o 2 4 -13 372.62 364.24 6.74 o 3 4 -13 2616.46 2685.74 33.70 o 4 4 -13 238.61 245.80 5.92 o -4 5 -13 409.86 413.65 7.90 o -3 5 -13 439.20 417.74 7.60 o -2 5 -13 486.11 478.59 8.13 o -1 5 -13 501.98 525.52 9.26 o 0 5 -13 371.82 369.92 7.00 o 1 5 -13 1354.33 1376.15 17.27 o 2 5 -13 172.81 163.68 6.87 o 3 5 -13 253.12 272.53 6.47 o 4 5 -13 1102.84 1108.18 16.60 o 5 5 -13 188.23 196.15 6.17 o -5 6 -13 583.17 556.44 11.00 o -4 6 -13 1727.63 1796.88 25.59 o -3 6 -13 3434.42 3487.23 39.48 o -2 6 -13 18.30 18.62 3.57 o -1 6 -13 361.70 386.33 7.08 o 0 6 -13 211.72 221.98 5.70 o 1 6 -13 2238.23 2252.63 30.40 o 2 6 -13 281.54 275.61 6.71 o 3 6 -13 121.49 117.64 4.24 o 4 6 -13 155.71 170.05 6.02 o 5 6 -13 430.50 462.51 9.87 o 6 6 -13 371.56 375.58 10.62 o -6 7 -13 1144.64 1109.62 24.84 o -5 7 -13 468.09 468.24 12.11 o -4 7 -13 307.64 303.22 7.36 o -3 7 -13 255.05 277.98 6.65 o -2 7 -13 251.99 262.90 6.44 o -1 7 -13 47.56 50.83 3.49 o 0 7 -13 423.19 425.12 8.96 o 1 7 -13 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