# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' cc in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 513.26 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.6525 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' _cell_length_a 14.6291 _cell_length_b 19.9859 _cell_length_c 7.5743 _cell_angle_alpha 90.000 _cell_angle_beta 105.529 _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 -1 1 -11 47.04 63.40 38.18 o 1 1 -11 138.49 111.57 37.77 o 3 1 -11 263.46 279.79 44.07 o 7 1 -11 102.52 125.15 37.65 o 9 1 -11 138.86 207.65 41.84 o 11 1 -11 125.39 132.16 41.69 o 0 2 -11 241.05 245.56 41.89 o 2 2 -11 399.00 449.13 45.83 o 4 2 -11 153.37 173.34 61.91 o 6 2 -11 162.00 165.81 61.18 o 8 2 -11 551.27 614.22 73.32 o 10 2 -11 149.84 173.71 41.36 o 12 2 -11 197.00 201.95 45.83 o 1 3 -11 521.39 531.93 56.93 o 3 3 -11 470.43 497.28 50.10 o 5 3 -11 463.72 561.54 74.05 o 7 3 -11 272.26 301.53 63.12 o 9 3 -11 43.38 14.44 38.53 o 11 3 -11 664.06 732.69 80.12 o 0 4 -11 163.90 155.75 39.88 o 2 4 -11 240.21 277.07 41.29 o 4 4 -11 49.30 73.08 59.24 o 6 4 -11 94.05 102.22 39.23 o 8 4 -11 121.69 154.81 41.11 o 10 4 -11 107.53 154.30 42.93 o 1 5 -11 76.21 68.67 38.08 o 3 5 -11 88.08 65.55 61.42 o 5 5 -11 41.92 53.70 38.56 o 7 5 -11 97.59 121.10 39.62 o 9 5 -11 196.22 155.88 41.88 o 11 5 -11 31.10 43.06 42.05 o 2 6 -11 123.12 86.91 56.57 o 4 6 -11 127.89 163.30 64.58 o 6 6 -11 116.08 134.93 41.40 o 8 6 -11 1.43 2.29 38.17 o 10 6 -11 347.85 330.76 47.49 o 1 7 -11 197.50 196.63 42.83 o 3 7 -11 1157.50 1305.72 74.39 o 5 7 -11 118.65 128.14 41.91 o 7 7 -11 118.52 169.29 42.00 o 9 7 -11 166.84 219.29 44.97 o 2 8 -11 951.92 916.47 85.70 o 4 8 -11 622.75 656.80 56.99 o 6 8 -11 138.22 173.75 42.47 o 8 8 -11 326.83 352.27 68.46 o 3 9 -11 576.75 632.79 70.28 o 5 9 -11 12.16 44.19 41.11 o 7 9 -11 136.28 157.89 43.04 o -4 0 -10 550.60 533.86 66.03 o -2 0 -10 523.34 514.92 60.21 o 0 0 -10 778.70 754.54 69.68 o 2 0 -10 583.49 714.73 66.03 o 4 0 -10 1195.22 1348.43 78.29 o 6 0 -10 65.18 96.20 31.58 o 8 0 -10 390.73 525.41 56.32 o 10 0 -10 2036.42 2050.23 132.80 o 12 0 -10 1315.75 1231.59 106.58 o 14 0 -10 140.97 159.99 54.87 o -5 1 -10 289.86 265.39 40.17 o -3 1 -10 60.80 34.24 32.43 o -1 1 -10 329.63 398.76 38.97 o 1 1 -10 76.13 62.64 29.70 o 3 1 -10 264.85 327.02 34.85 o 5 1 -10 654.45 741.69 34.35 o 7 1 -10 177.26 213.42 47.58 o 9 1 -10 832.68 849.36 55.70 o 11 1 -10 2646.16 2698.49 123.16 o 13 1 -10 353.98 351.05 44.71 o 15 1 -10 181.76 208.99 42.90 o -4 2 -10 81.32 56.55 33.86 o -2 2 -10 303.79 308.12 37.33 o 0 2 -10 10.53 -11.19 28.21 o 2 2 -10 105.81 107.75 29.78 o 4 2 -10 851.63 821.51 35.41 o 6 2 -10 92.94 89.65 31.07 o 8 2 -10 112.15 119.80 32.18 o 10 2 -10 133.85 116.20 33.71 o 12 2 -10 267.73 232.62 39.47 o 14 2 -10 8.06 11.77 35.33 o -5 3 -10 37.24 41.90 35.78 o -3 3 -10 149.83 145.18 35.01 o -1 3 -10 0.86 -28.82 28.82 o 1 3 -10 9.64 -26.50 28.92 o 3 3 -10 28.40 16.74 28.38 o 5 3 -10 17.40 10.93 23.05 o 7 3 -10 17.23 9.90 29.38 o 9 3 -10 419.68 380.12 41.00 o 11 3 -10 62.24 79.73 34.06 o 13 3 -10 17.95 -2.33 35.38 o 15 3 -10 29.67 41.62 32.68 o -4 4 -10 425.95 404.85 43.05 o -2 4 -10 797.65 779.79 75.75 o 0 4 -10 728.28 731.38 50.55 o 2 4 -10 71.37 88.03 30.81 o 4 4 -10 370.74 448.59 32.40 o 6 4 -10 201.78 236.30 34.45 o 8 4 -10 237.77 263.40 66.28 o 10 4 -10 110.84 151.72 35.38 o 12 4 -10 19.32 22.83 35.02 o 14 4 -10 232.16 211.56 42.54 o -5 5 -10 347.01 339.40 61.91 o -3 5 -10 454.51 499.68 47.07 o -1 5 -10 649.73 675.78 51.13 o 1 5 -10 74.78 101.08 31.92 o 3 5 -10 324.20 359.06 61.54 o 5 5 -10 273.64 291.18 36.56 o 7 5 -10 385.26 456.08 41.71 o 9 5 -10 308.64 273.13 39.08 o 11 5 -10 439.93 508.13 46.85 o 13 5 -10 567.18 547.67 52.32 o 15 5 -10 273.52 308.61 47.30 o -4 6 -10 527.13 584.94 52.51 o -2 6 -10 151.00 179.52 38.85 o 0 6 -10 88.55 82.02 33.77 o 2 6 -10 388.88 423.24 69.68 o 4 6 -10 638.85 653.75 48.35 o 6 6 -10 247.24 274.64 37.35 o 8 6 -10 308.37 332.43 38.70 o 10 6 -10 226.72 262.40 38.90 o 12 6 -10 384.07 432.89 46.54 o 14 6 -10 66.24 59.27 39.31 o -3 7 -10 40.95 48.64 37.77 o -1 7 -10 136.31 176.64 52.08 o 1 7 -10 488.99 549.48 44.36 o 3 7 -10 57.36 77.99 31.48 o 5 7 -10 120.55 116.52 36.54 o 7 7 -10 26.60 37.54 30.87 o 9 7 -10 56.68 86.98 33.35 o 11 7 -10 84.24 63.26 35.38 o 13 7 -10 123.38 92.53 38.77 o -4 8 -10 58.18 15.30 39.91 o -2 8 -10 9.81 38.01 36.36 o 0 8 -10 606.46 593.99 47.41 o 2 8 -10 11.99 -2.06 31.38 o 4 8 -10 20.35 12.16 32.22 o 6 8 -10 173.96 187.32 28.75 o 8 8 -10 8.64 4.57 32.01 o 10 8 -10 139.63 120.34 36.66 o 12 8 -10 42.80 69.11 38.45 o 14 8 -10 20.73 17.97 39.93 o -3 9 -10 89.41 84.63 40.18 o -1 9 -10 68.38 99.63 36.68 o 1 9 -10 223.32 255.05 38.26 o 3 9 -10 767.82 777.49 59.48 o 5 9 -10 108.36 72.01 33.33 o 7 9 -10 337.24 368.55 41.28 o 9 9 -10 156.03 180.59 37.84 o 11 9 -10 308.81 305.57 44.19 o 13 9 -10 263.97 248.52 44.29 o -2 10 -10 419.17 399.59 53.65 o 0 10 -10 180.51 241.19 39.00 o 2 10 -10 1555.76 1641.54 80.79 o 4 10 -10 1298.14 1338.13 76.60 o 6 10 -10 77.95 77.88 35.22 o 8 10 -10 581.10 549.24 48.96 o 10 10 -10 170.10 185.70 40.73 o 12 10 -10 384.51 377.66 48.01 o -1 11 -10 397.19 412.49 45.57 o 1 11 -10 621.50 601.58 50.25 o 3 11 -10 980.00 884.60 59.38 o 5 11 -10 472.32 447.62 48.80 o 7 11 -10 488.35 522.84 46.99 o 9 11 -10 249.57 328.39 44.52 o 11 11 -10 205.25 185.80 43.35 o 0 12 -10 9.92 17.44 36.27 o 2 12 -10 64.51 66.74 35.04 o 4 12 -10 317.32 366.21 45.64 o 6 12 -10 288.87 388.10 44.02 o 8 12 -10 278.65 285.47 43.08 o 10 12 -10 243.63 275.77 44.57 o 12 12 -10 33.80 28.88 41.51 o 1 13 -10 329.88 279.89 42.43 o 3 13 -10 59.15 63.61 38.36 o 5 13 -10 28.37 2.03 36.42 o 7 13 -10 23.71 4.99 37.07 o 9 13 -10 91.01 63.60 40.73 o 11 13 -10 17.91 -12.38 55.35 o 2 14 -10 89.31 92.86 40.82 o 4 14 -10 51.90 74.45 38.90 o 6 14 -10 10.69 20.61 36.96 o 8 14 -10 5.65 -0.96 38.07 o 3 15 -10 370.50 328.96 64.58 o 5 15 -10 376.48 437.48 67.73 o -7 1 -9 232.73 221.96 35.44 o -5 1 -9 503.52 472.87 49.04 o -3 1 -9 103.09 66.88 26.94 o -1 1 -9 363.18 384.06 37.82 o 1 1 -9 334.77 339.13 25.58 o 3 1 -9 836.14 864.71 30.31 o 5 1 -9 287.46 316.95 21.38 o 7 1 -9 176.07 156.59 27.64 o 9 1 -9 406.88 416.39 29.75 o 11 1 -9 521.08 498.49 32.76 o 13 1 -9 395.20 372.39 39.56 o 15 1 -9 123.51 144.92 30.05 o 17 1 -9 24.90 3.08 34.68 o -8 2 -9 818.68 769.98 54.16 o -6 2 -9 196.62 240.01 34.93 o -4 2 -9 281.71 349.06 35.36 o -2 2 -9 815.33 831.55 39.97 o 0 2 -9 717.48 817.61 45.22 o 2 2 -9 541.04 629.73 36.46 o 4 2 -9 391.75 365.23 28.41 o 6 2 -9 948.80 949.26 45.55 o 8 2 -9 389.30 436.62 29.23 o 10 2 -9 420.16 469.06 40.92 o 12 2 -9 599.37 581.17 43.43 o 14 2 -9 562.41 584.49 48.22 o 16 2 -9 750.74 760.02 47.04 o -7 3 -9 396.54 413.76 41.82 o -5 3 -9 603.71 564.15 36.69 o -3 3 -9 126.78 172.51 31.92 o -1 3 -9 928.17 971.28 53.42 o 1 3 -9 973.11 981.23 55.18 o 3 3 -9 932.27 940.24 42.55 o 5 3 -9 971.43 1043.60 38.96 o 7 3 -9 384.27 347.10 32.77 o 9 3 -9 1748.42 1673.25 90.80 o 11 3 -9 169.48 212.43 33.13 o 13 3 -9 468.21 498.26 44.25 o 15 3 -9 335.27 402.09 43.86 o 17 3 -9 353.45 375.90 39.71 o -8 4 -9 335.40 342.01 41.53 o -6 4 -9 146.93 136.53 28.21 o -4 4 -9 202.82 193.82 33.96 o -2 4 -9 573.24 587.63 42.03 o 0 4 -9 963.97 925.72 51.66 o 2 4 -9 143.46 151.23 27.00 o 4 4 -9 346.30 386.76 25.88 o 6 4 -9 353.58 344.55 32.95 o 8 4 -9 235.86 265.65 41.64 o 10 4 -9 820.68 879.96 60.45 o 12 4 -9 92.78 91.32 30.64 o 14 4 -9 91.78 77.74 33.52 o 16 4 -9 143.29 148.05 40.12 o 18 4 -9 45.88 43.46 66.52 o -7 5 -9 55.39 23.65 28.18 o -5 5 -9 102.16 89.38 33.90 o -3 5 -9 134.67 137.08 31.67 o -1 5 -9 161.77 169.34 30.02 o 1 5 -9 0.58 5.29 24.68 o 3 5 -9 59.92 44.69 18.75 o 5 5 -9 21.17 26.01 18.70 o 7 5 -9 25.90 36.39 25.08 o 9 5 -9 84.08 70.01 27.02 o 11 5 -9 23.26 32.96 28.00 o 13 5 -9 48.29 25.02 30.96 o 15 5 -9 4.33 8.99 33.53 o 17 5 -9 35.94 33.19 39.73 o -8 6 -9 133.62 74.53 61.66 o -6 6 -9 40.46 10.41 34.49 o -4 6 -9 183.65 209.41 34.88 o -2 6 -9 778.59 772.65 47.29 o 0 6 -9 579.89 530.51 39.13 o 2 6 -9 88.39 75.24 26.22 o 4 6 -9 312.37 325.85 22.26 o 6 6 -9 54.05 63.65 25.16 o 8 6 -9 120.80 101.95 28.05 o 10 6 -9 116.75 152.73 31.23 o 12 6 -9 123.03 139.99 33.08 o 14 6 -9 25.48 59.81 33.79 o 16 6 -9 92.00 84.56 38.40 o -7 7 -9 446.54 433.18 47.42 o -5 7 -9 445.82 472.49 44.61 o -3 7 -9 956.19 1035.51 60.24 o -1 7 -9 39.40 21.06 27.83 o 1 7 -9 1600.77 1695.16 79.81 o 3 7 -9 401.37 418.50 35.21 o 5 7 -9 105.64 123.26 27.41 o 7 7 -9 778.98 714.57 46.51 o 9 7 -9 497.83 492.52 41.43 o 11 7 -9 527.28 586.23 46.73 o 13 7 -9 464.83 405.27 42.82 o 15 7 -9 73.71 53.90 36.56 o 17 7 -9 372.87 420.41 51.40 o -6 8 -9 628.27 583.63 50.05 o -4 8 -9 706.92 744.17 50.31 o -2 8 -9 14.30 -4.46 31.44 o 0 8 -9 2170.48 2185.60 91.56 o 2 8 -9 862.19 879.37 116.29 o 4 8 -9 444.18 472.00 26.10 o 6 8 -9 678.28 689.29 41.97 o 8 8 -9 1470.96 1538.15 77.08 o 10 8 -9 453.35 461.39 42.55 o 12 8 -9 664.64 654.67 62.27 o 14 8 -9 297.24 329.36 42.64 o 16 8 -9 259.65 302.02 45.43 o -7 9 -9 176.14 181.50 42.40 o -5 9 -9 362.15 389.75 44.15 o -3 9 -9 234.24 251.55 37.82 o -1 9 -9 188.30 186.46 32.78 o 1 9 -9 1413.73 1381.41 71.80 o 3 9 -9 214.33 200.82 29.60 o 5 9 -9 632.17 671.23 45.03 o 7 9 -9 1206.61 1249.70 67.29 o 9 9 -9 693.85 709.19 49.44 o 11 9 -9 601.78 619.24 48.24 o 13 9 -9 433.73 384.44 44.55 o 15 9 -9 116.85 119.94 40.15 o -6 10 -9 192.71 196.46 41.65 o -4 10 -9 19.44 8.46 33.20 o -2 10 -9 322.77 311.37 37.46 o 0 10 -9 983.62 928.64 54.04 o 2 10 -9 341.83 349.99 36.17 o 4 10 -9 7.94 -1.86 21.10 o 6 10 -9 184.68 182.65 31.39 o 8 10 -9 83.40 109.97 30.85 o 10 10 -9 250.63 247.00 37.08 o 12 10 -9 290.36 288.84 40.13 o 14 10 -9 6.39 -5.46 34.77 o 16 10 -9 37.85 47.07 41.08 o -5 11 -9 257.73 248.57 41.29 o -3 11 -9 51.02 45.15 32.91 o -1 11 -9 142.27 145.19 33.12 o 1 11 -9 27.62 16.83 27.95 o 3 11 -9 159.65 192.73 25.47 o 5 11 -9 244.78 257.22 27.43 o 7 11 -9 2.29 -11.81 28.06 o 9 11 -9 40.64 56.46 31.35 o 11 11 -9 120.72 93.47 35.30 o 13 11 -9 333.17 305.02 42.89 o 15 11 -9 71.61 76.92 40.59 o -6 12 -9 371.89 391.59 72.10 o -4 12 -9 482.06 467.78 47.40 o -2 12 -9 115.43 147.72 35.04 o 0 12 -9 129.16 105.10 31.77 o 2 12 -9 184.80 198.47 32.38 o 4 12 -9 144.12 161.02 34.60 o 6 12 -9 343.76 370.34 38.58 o 8 12 -9 282.50 322.79 38.47 o 10 12 -9 497.08 506.76 46.34 o 12 12 -9 208.91 218.87 41.08 o 14 12 -9 238.07 223.42 51.23 o -5 13 -9 128.66 152.20 41.14 o -3 13 -9 474.34 492.23 46.12 o -1 13 -9 383.47 429.61 41.17 o 1 13 -9 374.30 417.05 39.91 o 3 13 -9 297.14 280.38 29.73 o 5 13 -9 318.43 359.08 31.64 o 7 13 -9 578.29 556.82 46.69 o 9 13 -9 415.23 492.32 46.33 o 11 13 -9 348.74 341.52 44.05 o 13 13 -9 345.46 298.74 44.55 o -4 14 -9 198.80 187.15 45.52 o -2 14 -9 473.77 443.96 44.46 o 0 14 -9 502.56 504.80 45.04 o 2 14 -9 28.29 36.53 30.37 o 4 14 -9 433.08 435.88 42.65 o 6 14 -9 330.98 337.49 39.85 o 8 14 -9 608.18 635.06 50.46 o 10 14 -9 416.32 462.27 54.02 o 12 14 -9 304.24 314.49 44.86 o -3 15 -9 21.34 20.32 37.37 o -1 15 -9 49.21 26.65 39.57 o 1 15 -9 5.12 -9.90 30.85 o 3 15 -9 104.34 116.19 34.80 o 5 15 -9 39.67 43.10 33.79 o 7 15 -9 342.59 347.04 41.46 o 9 15 -9 74.96 51.81 36.00 o 11 15 -9 1.61 31.45 38.02 o 13 15 -9 441.72 421.94 71.38 o -2 16 -9 2.23 -7.61 35.69 o 0 16 -9 37.13 2.45 33.51 o 2 16 -9 44.10 49.80 27.59 o 4 16 -9 2.17 -0.12 33.53 o 6 16 -9 77.85 58.02 28.10 o 8 16 -9 674.57 615.24 51.38 o 10 16 -9 15.96 -2.29 36.41 o 12 16 -9 181.82 213.16 61.91 o -1 17 -9 279.64 283.88 56.45 o 1 17 -9 421.72 412.15 36.56 o 3 17 -9 14.31 9.35 35.08 o 5 17 -9 184.06 180.52 39.12 o 7 17 -9 281.24 267.31 34.47 o 9 17 -9 659.72 701.55 56.37 o 11 17 -9 220.93 280.65 63.36 o 0 18 -9 565.91 550.37 71.38 o 2 18 -9 371.70 332.21 45.84 o 4 18 -9 688.65 634.29 60.81 o 6 18 -9 525.27 525.02 49.75 o 8 18 -9 718.99 708.53 56.08 o 7 19 -9 13.95 17.72 53.90 o -10 0 -8 437.95 472.92 58.51 o -8 0 -8 553.24 531.19 56.81 o -6 0 -8 582.79 550.85 57.54 o -4 0 -8 395.43 424.18 44.18 o -2 0 -8 272.03 258.32 27.39 o 0 0 -8 768.13 814.44 44.98 o 2 0 -8 3152.77 3381.85 191.06 o 6 0 -8 2176.40 2176.06 90.02 o 8 0 -8 6605.29 6537.18 343.04 o 10 0 -8 3764.54 3538.19 217.77 o 12 0 -8 653.22 721.04 66.52 o 14 0 -8 496.99 518.74 42.40 o 16 0 -8 705.11 759.30 54.50 o 18 0 -8 193.85 178.44 53.41 o -11 1 -8 78.58 43.94 33.99 o -9 1 -8 17.50 20.98 28.84 o -7 1 -8 555.34 541.57 33.76 o -5 1 -8 290.39 246.93 24.66 o -3 1 -8 1344.07 1329.01 52.02 o -1 1 -8 1017.07 1083.90 43.96 o 1 1 -8 1307.87 1349.85 49.06 o 3 1 -8 1028.16 1079.47 45.36 o 5 1 -8 614.37 620.46 28.89 o 7 1 -8 1358.73 1363.54 76.72 o 9 1 -8 5615.17 5756.33 228.58 o 11 1 -8 305.41 351.46 26.72 o 13 1 -8 692.75 693.20 36.99 o 15 1 -8 1228.07 1208.58 49.36 o 17 1 -8 734.10 785.54 45.27 o 19 1 -8 272.22 255.40 37.38 o -10 2 -8 264.19 363.16 69.43 o -8 2 -8 219.98 179.79 26.44 o -6 2 -8 53.79 29.21 21.16 o -4 2 -8 390.27 384.52 32.66 o -2 2 -8 12.31 7.82 21.18 o 0 2 -8 44.35 35.72 16.37 o 2 2 -8 1319.05 1316.06 42.02 o 4 2 -8 229.18 233.31 33.50 o 6 2 -8 12.87 19.52 15.18 o 8 2 -8 415.74 410.43 25.56 o 10 2 -8 213.87 240.65 22.96 o 12 2 -8 335.55 315.55 26.82 o 14 2 -8 88.67 84.12 24.79 o 16 2 -8 249.90 242.50 30.71 o 18 2 -8 62.04 70.75 30.81 o -11 3 -8 406.47 393.96 72.10 o -9 3 -8 13.55 19.27 25.03 o -7 3 -8 140.95 116.43 24.37 o -5 3 -8 218.57 214.33 30.55 o -3 3 -8 73.56 77.68 25.25 o -1 3 -8 287.83 308.38 27.98 o 1 3 -8 58.65 74.70 13.88 o 3 3 -8 89.17 92.58 15.38 o 5 3 -8 92.62 110.62 14.72 o 7 3 -8 241.60 238.04 21.16 o 9 3 -8 231.63 212.38 21.86 o 11 3 -8 63.80 58.46 19.82 o 13 3 -8 7.06 -4.77 25.05 o 15 3 -8 56.68 47.93 30.26 o 17 3 -8 236.11 280.04 33.39 o 19 3 -8 95.01 68.67 33.00 o -10 4 -8 21.96 -10.61 26.41 o -8 4 -8 463.85 496.55 54.09 o -6 4 -8 811.91 810.81 52.12 o -4 4 -8 1604.35 1561.35 78.53 o -2 4 -8 1926.48 1950.55 89.17 o 0 4 -8 77.27 72.69 22.07 o 2 4 -8 541.38 557.97 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