# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' d45' _shelx_refln_list_code 4 _shelx_F_calc_maximum 595.75 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7702 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 27.0580 _cell_length_b 6.7919 _cell_length_c 14.7000 _cell_angle_alpha 90.000 _cell_angle_beta 97.665 _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 4 0 0 2634.12 1123.77 205.44 o 6 0 0 29095.48 25797.77 797.82 o 8 0 0 108.60 84.94 255.36 o 10 0 0 3596.81 4108.23 750.64 o 12 0 0 4040.19 4997.13 855.07 o 14 0 0 5044.53 4895.64 638.89 o 16 0 0 4401.07 4120.66 607.74 o 18 0 0 9500.22 9532.61 1480.89 o 20 0 0 11653.72 9384.09 1704.94 o 22 0 0 13204.76 15159.05 919.59 o 24 0 0 7793.80 7763.12 911.78 o 26 0 0 35.16 -40.97 352.00 o 28 0 0 20.85 158.75 336.83 o 30 0 0 200.83 399.31 588.78 o 32 0 0 153.43 80.49 522.35 o 34 0 0 45.97 200.45 554.03 o 1 1 0 913.08 1523.15 112.35 o 3 1 0 5430.78 5674.99 179.74 o 5 1 0 1173.56 1231.50 162.76 o 7 1 0 4706.93 4492.99 271.99 o 9 1 0 5573.33 5062.61 334.70 o 11 1 0 7802.35 7125.52 383.84 o 13 1 0 5969.52 5719.37 366.92 o 15 1 0 1934.19 2926.56 336.25 o 17 1 0 91.78 106.70 192.32 o 19 1 0 892.81 819.94 305.73 o 21 1 0 105.11 61.26 231.28 o 23 1 0 77.43 180.28 329.54 o 25 1 0 464.29 145.06 224.91 o 27 1 0 16.41 22.37 183.10 o 29 1 0 256.84 185.13 314.65 o 31 1 0 77.72 60.12 276.63 o 33 1 0 187.41 47.66 289.96 o 0 2 0 2396.22 899.23 258.19 o 2 2 0 12159.71 9513.43 298.08 o 4 2 0 41187.48 41458.16 508.21 o 6 2 0 28910.91 30285.48 477.00 o 8 2 0 9982.49 11339.89 322.62 o 10 2 0 3659.02 4095.74 301.33 o 12 2 0 3.86 108.70 214.53 o 14 2 0 1250.35 1407.53 294.45 o 16 2 0 2188.46 2049.57 394.93 o 18 2 0 6316.12 6629.75 591.73 o 20 2 0 764.79 604.47 351.51 o 22 2 0 330.53 143.45 322.40 o 24 2 0 1716.08 1454.17 451.25 o 26 2 0 1621.56 1287.05 504.22 o 28 2 0 865.23 604.18 343.01 o 30 2 0 661.28 596.87 396.61 o 32 2 0 11.87 -188.91 397.35 o 1 3 0 172.59 48.28 100.99 o 3 3 0 3565.46 3380.51 195.35 o 5 3 0 29282.15 33021.02 660.07 o 7 3 0 59402.30 72004.27 1481.24 o 9 3 0 19446.04 20266.73 507.76 o 11 3 0 22969.34 24854.77 605.03 o 13 3 0 15821.55 16310.32 1454.00 o 15 3 0 13302.82 14465.11 1019.11 o 17 3 0 12520.27 13668.40 1014.90 o 19 3 0 4411.52 3722.56 461.98 o 21 3 0 3667.88 2876.14 558.15 o 23 3 0 5.48 98.93 291.11 o 25 3 0 658.78 464.96 450.33 o 27 3 0 162.71 124.80 346.73 o 29 3 0 442.15 531.76 488.93 o 31 3 0 585.39 719.82 515.00 o 0 4 0 495.85 434.93 319.72 o 2 4 0 0.13 32.70 129.73 o 4 4 0 211.76 279.79 142.10 o 6 4 0 2132.49 2571.50 216.81 o 8 4 0 13.61 37.26 115.63 o 10 4 0 167.28 238.71 209.90 o 12 4 0 579.19 424.57 257.70 o 14 4 0 289.86 367.59 289.22 o 16 4 0 1943.97 2044.67 453.26 o 18 4 0 339.90 222.00 301.15 o 20 4 0 17.92 -61.83 284.40 o 22 4 0 47.34 213.65 454.00 o 24 4 0 233.70 250.68 453.96 o 26 4 0 129.82 189.20 473.63 o 28 4 0 108.63 -81.18 254.70 o 30 4 0 83.99 -290.46 563.13 o 1 5 0 6150.18 6982.56 422.47 o 3 5 0 5943.02 6294.46 350.78 o 5 5 0 2957.30 3168.87 233.23 o 7 5 0 5148.98 5828.77 320.72 o 9 5 0 4692.43 5379.67 337.75 o 11 5 0 5839.70 6914.19 421.28 o 13 5 0 2552.05 2032.72 493.10 o 15 5 0 1082.12 1450.32 444.26 o 17 5 0 4107.98 3922.59 584.05 o 19 5 0 3929.79 4077.02 700.40 o 21 5 0 199.45 207.85 404.81 o 23 5 0 70.96 102.60 424.13 o 25 5 0 551.23 365.77 468.78 o 27 5 0 624.69 615.53 612.35 o 0 6 0 16741.29 19290.86 755.83 o 2 6 0 7558.23 9397.98 473.00 o 4 6 0 1847.17 2409.21 293.88 o 6 6 0 1015.17 1176.26 323.90 o 8 6 0 156.85 318.95 186.45 o 10 6 0 10.43 36.14 149.57 o 12 6 0 37.71 26.02 175.69 o 14 6 0 1587.78 1225.12 330.91 o 16 6 0 2859.27 1349.12 379.08 o 18 6 0 858.47 856.43 368.24 o 20 6 0 943.27 697.37 368.29 o 22 6 0 1011.63 978.80 632.94 o 24 6 0 34.89 360.92 560.31 o 1 7 0 420.14 224.10 254.47 o 3 7 0 126.27 153.68 333.04 o 5 7 0 281.88 125.70 308.98 o 7 7 0 24.65 160.14 249.12 o 9 7 0 225.24 247.69 237.84 o 11 7 0 1397.98 906.00 318.91 o 13 7 0 669.52 392.58 244.62 o 15 7 0 798.92 480.28 290.95 o 17 7 0 433.18 252.94 324.94 o 19 7 0 8.51 -245.20 733.63 o 21 7 0 10.92 94.57 616.11 o 0 8 0 1335.58 1276.52 653.25 o 2 8 0 1829.91 2423.78 803.54 o 4 8 0 2176.33 2564.11 460.80 o 6 8 0 2993.54 2478.32 583.56 o 8 8 0 789.04 390.24 382.27 o 10 8 0 429.96 191.36 309.23 o 12 8 0 59.42 -242.54 542.48 o 14 8 0 369.42 -86.08 464.09 o -33 1 1 70.38 -165.28 436.80 o -31 1 1 6.93 53.32 225.73 o -29 1 1 319.53 400.34 400.21 o -27 1 1 42.55 -90.71 270.74 o -25 1 1 3177.64 2461.04 497.14 o -23 1 1 6384.59 6518.12 459.09 o -21 1 1 8802.75 9469.64 636.22 o -19 1 1 21231.10 22877.44 1050.65 o -17 1 1 22686.86 24611.55 1388.77 o -15 1 1 16004.93 15492.92 619.69 o -13 1 1 7339.06 6414.21 374.92 o -11 1 1 7134.11 5801.11 332.68 o -9 1 1 2099.07 2755.30 641.39 o -7 1 1 3.87 53.73 142.08 o -5 1 1 808.17 642.87 146.15 o -3 1 1 2442.09 1341.83 106.96 o -1 1 1 77604.18 81172.58 437.63 o 1 1 1 91824.14 93710.45 427.38 o 3 1 1 4993.34 2484.34 169.92 o 5 1 1 16728.78 13347.31 567.71 o 7 1 1 2643.68 1133.30 218.53 o 9 1 1 8971.82 7366.80 372.10 o 11 1 1 6751.13 5405.95 477.11 o 13 1 1 393.99 877.90 273.87 o 15 1 1 2.75 53.56 165.50 o 17 1 1 129.23 196.93 201.98 o 19 1 1 860.76 725.29 288.82 o 21 1 1 3189.85 3411.46 462.22 o 23 1 1 2207.59 2269.91 509.07 o 25 1 1 2724.18 3470.23 525.14 o 27 1 1 2550.45 1834.84 569.76 o 29 1 1 1852.66 1543.07 461.56 o 31 1 1 561.01 754.55 430.71 o 33 1 1 712.43 595.51 556.53 o -34 2 1 575.36 1000.18 540.93 o -32 2 1 1562.19 941.14 518.85 o -30 2 1 841.86 676.05 458.20 o -28 2 1 1709.69 1266.11 520.91 o -26 2 1 747.69 848.57 336.10 o -24 2 1 1969.15 2030.70 442.52 o -22 2 1 1501.52 1424.59 438.43 o -20 2 1 959.24 1129.72 362.37 o -18 2 1 17.47 56.77 233.30 o -16 2 1 3132.55 2741.39 334.80 o -14 2 1 4345.18 3798.60 376.25 o -12 2 1 18990.93 20011.21 559.16 o -10 2 1 13838.84 12594.08 453.65 o -8 2 1 44503.86 46899.83 634.70 o -6 2 1 47337.92 49753.32 567.64 o -4 2 1 399.32 67.78 89.08 o -2 2 1 1352.35 767.21 127.28 o 0 2 1 29.55 320.90 138.36 o 2 2 1 3033.08 4526.51 286.72 o 4 2 1 6749.42 7895.51 277.45 o 6 2 1 2197.72 1817.90 247.27 o 8 2 1 9370.28 10056.70 362.89 o 10 2 1 6900.22 7110.48 412.39 o 12 2 1 10503.43 9780.22 894.57 o 14 2 1 7384.45 6260.13 613.07 o 16 2 1 9249.03 9059.89 726.31 o 18 2 1 1541.74 1113.63 421.25 o 20 2 1 2075.36 1994.65 399.92 o 22 2 1 1782.57 1563.98 425.72 o 24 2 1 2003.05 1457.61 393.12 o 26 2 1 711.56 517.51 423.51 o 28 2 1 131.11 -132.23 388.89 o 30 2 1 120.11 273.34 359.41 o 32 2 1 22.73 308.28 419.19 o -31 3 1 60.56 14.95 304.09 o -29 3 1 191.68 243.96 396.94 o -27 3 1 953.57 494.36 376.68 o -25 3 1 1789.79 1552.92 571.33 o -23 3 1 2146.00 2352.46 580.22 o -21 3 1 188.14 273.09 379.97 o -19 3 1 630.46 689.58 539.49 o -17 3 1 7586.85 8487.86 740.46 o -15 3 1 1876.85 1614.59 361.75 o -13 3 1 3373.11 3674.70 334.98 o -11 3 1 293.15 449.92 225.96 o -9 3 1 2713.92 3485.32 282.86 o -7 3 1 16.66 115.10 125.69 o -5 3 1 15402.90 18771.46 310.95 o -3 3 1 856.19 543.80 129.84 o -1 3 1 199.23 116.31 126.77 o 1 3 1 267.93 106.77 110.52 o 3 3 1 261.08 801.97 182.42 o 5 3 1 1297.85 869.89 229.98 o 7 3 1 13809.12 15672.67 452.42 o 9 3 1 4043.92 4602.06 310.11 o 11 3 1 859.84 806.11 239.61 o 13 3 1 12.98 90.84 194.37 o 15 3 1 156.45 195.46 230.42 o 17 3 1 1363.23 1563.72 349.80 o 19 3 1 4427.69 4210.66 484.16 o 21 3 1 37.99 -29.11 235.62 o 23 3 1 181.26 184.65 280.77 o 25 3 1 122.00 142.79 300.41 o 27 3 1 190.06 379.53 410.74 o 29 3 1 587.91 557.21 458.82 o 31 3 1 69.16 303.25 431.49 o -30 4 1 573.59 792.70 545.91 o -28 4 1 815.43 470.61 619.24 o -26 4 1 2071.16 1707.91 709.03 o -24 4 1 363.07 138.82 474.80 o -22 4 1 1786.29 1691.01 642.00 o -20 4 1 2233.67 1903.95 533.09 o -18 4 1 1557.89 1539.50 518.40 o -16 4 1 2730.74 3208.75 466.26 o -14 4 1 3833.05 4216.77 391.46 o -12 4 1 7722.17 8001.82 654.21 o -10 4 1 5277.67 4930.76 311.74 o -8 4 1 12667.56 13391.47 343.33 o -6 4 1 20340.63 21344.77 399.94 o -4 4 1 13167.25 12649.47 388.51 o -2 4 1 8003.01 7049.46 335.90 o 0 4 1 4247.57 3903.90 311.20 o 2 4 1 863.90 895.56 191.12 o 4 4 1 2786.15 3188.84 251.61 o 6 4 1 2912.75 3241.32 291.60 o 8 4 1 1985.59 2067.73 285.60 o 10 4 1 8265.33 9026.85 584.15 o 12 4 1 7031.65 7308.11 530.22 o 14 4 1 6503.45 7818.78 636.09 o 16 4 1 9889.95 11742.75 736.01 o 18 4 1 9162.72 11301.25 910.66 o 20 4 1 3638.35 4162.36 724.76 o 22 4 1 1985.02 1785.12 663.69 o 24 4 1 1714.00 1443.02 637.85 o 26 4 1 646.33 465.46 504.91 o 28 4 1 46.27 -1.55 373.52 o 30 4 1 311.37 23.04 352.60 o -27 5 1 25.98 -7.17 426.83 o -25 5 1 312.03 222.21 574.99 o -23 5 1 753.85 799.20 592.08 o -21 5 1 174.03 214.21 462.45 o -19 5 1 898.66 685.18 484.64 o -17 5 1 4639.73 3857.27 601.53 o -15 5 1 2039.68 1295.57 357.38 o -13 5 1 55.43 40.08 134.38 o -11 5 1 123.25 188.76 157.80 o -9 5 1 92.12 -42.13 137.50 o -7 5 1 129.52 112.21 126.98 o -5 5 1 3193.26 3686.09 320.19 o -3 5 1 7681.01 8393.92 409.35 o -1 5 1 8964.29 10230.34 413.05 o 1 5 1 3701.46 4032.71 314.93 o 3 5 1 216.60 337.44 152.32 o 5 5 1 661.99 688.13 169.49 o 7 5 1 240.12 303.02 183.48 o 9 5 1 189.92 297.84 213.79 o 11 5 1 5.37 22.57 139.34 o 13 5 1 247.50 90.84 257.71 o 15 5 1 88.59 249.75 320.63 o 17 5 1 827.43 1046.57 479.63 o 19 5 1 18.27 129.51 419.77 o 21 5 1 30.39 391.34 478.57 o 23 5 1 120.10 617.62 606.29 o 25 5 1 432.34 257.26 583.01 o 27 5 1 67.04 328.12 549.55 o -24 6 1 1471.62 815.42 888.24 o -22 6 1 1.69 -2.07 435.76 o -20 6 1 212.01 372.18 312.67 o -18 6 1 480.70 177.57 243.33 o -16 6 1 1611.75 774.34 284.91 o -14 6 1 658.86 429.19 235.88 o -12 6 1 455.83 397.33 219.08 o -10 6 1 3525.73 3598.67 397.17 o -8 6 1 2892.37 3605.66 384.51 o -6 6 1 1672.45 1944.67 321.39 o -4 6 1 190.81 342.93 262.35 o -2 6 1 8883.29 9945.14 457.16 o 0 6 1 4577.30 4906.44 425.47 o 2 6 1 3306.90 3300.78 413.38 o 4 6 1 33.14 121.48 195.15 o 6 6 1 1194.43 957.03 233.84 o 8 6 1 1135.33 1137.36 284.67 o 10 6 1 2137.80 1674.65 306.49 o 12 6 1 5562.05 5227.34 588.81 o 14 6 1 1257.55 970.60 302.07 o 16 6 1 2335.41 2625.17 513.42 o 18 6 1 2287.43 2101.39 580.32 o 20 6 1 1063.76 1071.80 535.47 o 22 6 1 1016.90 777.51 550.80 o 24 6 1 329.95 229.34 543.17 o -21 7 1 830.78 1119.19 953.83 o -19 7 1 1204.01 1069.88 666.87 o -17 7 1 839.00 865.06 648.54 o -15 7 1 2669.63 1420.52 495.53 o -13 7 1 1131.55 992.50 388.29 o -11 7 1 25.29 28.10 199.76 o -9 7 1 235.67 116.03 248.63 o -7 7 1 165.57 38.89 200.18 o -5 7 1 55.16 29.35 183.22 o -3 7 1 864.94 1053.37 378.70 o -1 7 1 3578.99 4552.90 512.28 o 1 7 1 361.86 549.96 383.51 o 3 7 1 3348.70 4379.37 864.80 o 5 7 1 3285.33 3919.61 998.10 o 7 7 1 2469.99 3447.66 576.34 o 9 7 1 2343.54 1437.70 470.11 o 11 7 1 2277.09 1227.45 321.48 o 13 7 1 397.87 72.78 215.60 o 15 7 1 111.19 90.64 268.32 o 17 7 1 42.46 75.05 287.73 o 19 7 1 35.11 -108.72 382.50 o -14 8 1 64.78 220.34 495.21 o -12 8 1 27.72 -181.61 439.05 o -10 8 1 46.15 321.33 376.05 o -8 8 1 32.60 -7.40 262.20 o -6 8 1 0.19 242.39 292.40 o -4 8 1 42.48 15.95 307.74 o -2 8 1 476.72 219.68 272.06 o 0 8 1 0.44 149.09 330.29 o 2 8 1 860.92 397.69 310.15 o 4 8 1 1431.82 684.31 391.44 o 6 8 1 758.50 444.92 347.46 o 8 8 1 133.40 162.16 391.61 o 10 8 1 519.12 364.18 459.07 o 12 8 1 373.50 -10.15 396.21 o 14 8 1 260.15 148.59 547.79 o -34 0 2 1242.45 1456.64 733.76 o -32 0 2 134.47 1065.51 756.43 o -30 0 2 49.82 151.72 357.73 o -28 0 2 356.81 273.50 496.62 o -26 0 2 1389.72 781.48 572.14 o -24 0 2 693.49 745.50 458.24 o -22 0 2 10281.07 10902.77 792.26 o -20 0 2 15194.16 18050.21 1105.28 o -18 0 2 22792.33 26510.57 1717.64 o -16 0 2 36161.16 41998.74 2583.51 o -14 0 2 641.04 -119.56 231.28 o -12 0 2 1545.57 391.88 239.23 o -10 0 2 26735.83 27306.74 658.68 o -8 0 2 68.19 110.13 138.88 o -6 0 2 6701.17 6873.42 331.04 o -4 0 2 1106.43 1167.57 224.82 o -2 0 2 1811.09 1651.12 215.09 o 2 0 2 36013.45 33134.11 1061.75 o 4 0 2 15919.31 12407.06 581.68 o 6 0 2 35345.66 28106.86 1284.74 o 8 0 2 15886.36 11816.74 745.47 o 10 0 2 29336.62 25310.67 942.90 o 12 0 2 69.47 583.82 311.65 o 14 0 2 159.93 1058.30 416.09 o 16 0 2 6431.67 6150.55 663.43 o 18 0 2 874.29 853.60 427.19 o 20 0 2 181.62 353.71 542.63 o 22 0 2 93.53 226.14 458.04 o 24 0 2 137.64 535.82 687.88 o 26 0 2 5497.88 4125.05 1729.53 o 28 0 2 3647.60 3357.32 689.68 o 30 0 2 1247.44 1689.78 938.36 o 32 0 2 939.23 1735.91 930.29 o 34 0 2 248.25 324.00 609.54 o -33 1 2 91.77 290.55 374.88 o -31 1 2 65.69 465.37 436.86 o -29 1 2 32.83 180.74 292.67 o -27 1 2 81.65 143.22 284.71 o -25 1 2 449.74 393.06 325.23 o -23 1 2 2972.97 3253.75 390.68 o -21 1 2 1484.95 1723.79 344.58 o -19 1 2 430.57 639.57 252.55 o -17 1 2 1665.94 1908.44 257.15 o -15 1 2 511.99 450.87 191.47 o -13 1 2 2542.02 2827.87 320.21 o -11 1 2 1910.46 2242.32 230.18 o -9 1 2 3195.52 3708.54 326.82 o -7 1 2 4892.68 4911.28 292.68 o -5 1 2 271.06 105.80 69.67 o -3 1 2 50718.14 52184.99 635.82 o -1 1 2 4190.11 3623.19 144.27 o 1 1 2 12532.24 12346.22 290.92 o 3 1 2 39159.46 45406.67 913.53 o 5 1 2 168.54 559.08 216.18 o 7 1 2 419.84 851.04 306.16 o 9 1 2 1068.61 1335.65 328.91 o 11 1 2 232.88 245.25 232.53 o 13 1 2 3584.91 3102.15 429.98 o 15 1 2 4423.10 4201.69 440.01 o 17 1 2 1156.85 882.60 331.13 o 19 1 2 1252.83 1297.77 408.75 o 21 1 2 38.56 108.76 213.72 o 23 1 2 584.88 769.80 335.55 o 25 1 2 1800.25 1225.57 463.23 o 27 1 2 451.45 185.20 337.04 o 29 1 2 223.91 209.31 407.72 o 31 1 2 163.63 120.00 410.05 o 33 1 2 21.76 59.70 358.59 o -34 2 2 691.65 874.61 608.19 o -32 2 2 255.22 275.34 414.14 o -30 2 2 209.02 320.04 398.17 o -28 2 2 395.35 80.75 348.71 o -26 2 2 493.16 171.46 312.48 o -24 2 2 510.44 546.93 328.76 o -22 2 2 448.40 349.81 241.66 o -20 2 2 549.99 489.81 203.25 o -18 2 2 5323.55 6125.04 573.30 o -16 2 2 7753.20 7598.15 805.19 o -14 2 2 11663.61 11175.91 917.78 o -12 2 2 10043.80 9926.00 403.41 o -10 2 2 14339.15 14916.81 406.63 o -8 2 2 17983.58 20863.07 430.99 o -6 2 2 7553.60 7975.39 254.31 o -4 2 2 580.37 1028.00 79.10 o -2 2 2 7267.90 7724.56 160.45 o 0 2 2 589.65 334.95 120.04 o 2 2 2 15297.96 15026.63 347.44 o 4 2 2 10658.93 10276.32 366.38 o 6 2 2 4030.53 3003.23 298.99 o 8 2 2 30921.12 33359.73 674.59 o 10 2 2 19055.22 19522.94 493.25 o 12 2 2 13007.00 12647.85 549.90 o 14 2 2 5705.19 5674.92 547.82 o 16 2 2 607.81 666.60 335.31 o 18 2 2 1239.12 1285.04 376.23 o 20 2 2 1642.36 1467.50 373.97 o 22 2 2 5372.13 5218.77 541.59 o 24 2 2 475.88 212.91 405.73 o 26 2 2 1233.61 1253.18 495.58 o 28 2 2 1471.22 1018.91 464.41 o 30 2 2 578.37 897.17 487.56 o 32 2 2 980.76 679.28 476.89 o -33 3 2 1074.82 41.54 431.92 o -31 3 2 832.28 1050.06 510.71 o -29 3 2 1330.69 984.16 529.77 o -27 3 2 3509.92 4539.67 761.13 o -25 3 2 1528.77 1494.07 421.86 o -23 3 2 3185.78 3436.49 598.83 o -21 3 2 66.40 268.93 332.84 o -19 3 2 103.02 224.72 304.31 o -17 3 2 463.37 587.76 373.40 o -15 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