# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 60515em in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 365.31 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8255 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 11.5147 _cell_length_b 11.7654 _cell_length_c 14.8826 _cell_angle_alpha 90.000 _cell_angle_beta 97.117 _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 2 0 -18 176.30 231.11 18.98 o -1 1 -17 127.82 131.15 9.37 o 1 1 -17 150.85 161.52 10.88 o 3 1 -17 127.58 157.56 11.33 o 5 1 -17 148.55 156.04 11.70 o -2 2 -17 65.67 61.59 7.32 o 0 2 -17 199.77 207.64 12.24 o 2 2 -17 193.07 212.35 12.62 o 4 2 -17 166.92 182.20 17.73 o -1 3 -17 13.49 19.32 6.66 o 1 3 -17 129.38 161.64 16.04 o 3 3 -17 23.60 32.98 8.81 o 5 3 -17 38.45 39.86 7.27 o 0 4 -17 37.60 39.42 10.05 o 2 4 -17 62.71 70.33 12.26 o 4 4 -17 45.62 53.74 8.14 o -2 0 -16 422.48 408.79 24.29 o 0 0 -16 491.57 505.59 27.90 o 2 0 -16 708.08 769.91 37.73 o 4 0 -16 950.09 985.21 45.30 o 6 0 -16 378.37 351.52 24.17 o -3 1 -16 410.64 396.83 17.09 o -1 1 -16 324.23 279.03 18.81 o 1 1 -16 123.39 121.85 9.18 o 3 1 -16 0.03 0.00 5.59 o 5 1 -16 40.20 33.36 7.17 o 7 1 -16 231.98 221.82 13.16 o -4 2 -16 62.75 67.89 11.97 o -2 2 -16 7.98 5.87 3.75 o 0 2 -16 267.07 268.30 13.84 o 2 2 -16 183.68 185.79 11.50 o 4 2 -16 30.81 40.95 8.75 o 6 2 -16 239.37 219.83 17.34 o -3 3 -16 120.57 107.26 8.98 o -1 3 -16 317.20 300.76 14.31 o 1 3 -16 185.56 186.72 17.17 o 3 3 -16 91.41 104.26 13.78 o 5 3 -16 130.03 117.35 10.56 o 7 3 -16 83.33 75.02 9.54 o -2 4 -16 75.43 81.67 12.54 o 0 4 -16 44.03 43.04 9.94 o 2 4 -16 108.39 128.15 22.37 o 4 4 -16 53.34 61.84 8.39 o 6 4 -16 56.21 63.84 9.02 o -1 5 -16 54.36 57.49 10.39 o 1 5 -16 27.54 30.25 6.40 o 3 5 -16 55.60 57.71 7.92 o 5 5 -16 260.53 263.06 15.09 o 0 6 -16 73.53 102.97 16.77 o 2 6 -16 31.29 43.89 14.80 o 4 6 -16 202.96 232.51 14.06 o -3 1 -15 47.47 57.27 9.94 o -1 1 -15 445.46 427.80 18.41 o 1 1 -15 136.44 135.27 9.54 o 3 1 -15 8.42 7.14 4.22 o 5 1 -15 129.10 125.23 9.98 o 7 1 -15 120.81 94.47 9.94 o 9 1 -15 5.80 5.00 4.15 o -2 2 -15 182.54 184.52 10.90 o 0 2 -15 153.39 151.83 9.78 o 2 2 -15 524.97 580.60 21.59 o 4 2 -15 614.88 587.95 22.08 o 6 2 -15 181.66 142.68 8.78 o 8 2 -15 92.14 88.42 9.92 o -3 3 -15 164.54 174.74 15.81 o -1 3 -15 197.22 229.24 11.96 o 1 3 -15 199.77 214.22 18.07 o 3 3 -15 20.29 18.07 7.23 o 5 3 -15 6.54 0.51 7.96 o 7 3 -15 26.13 19.24 6.40 o -4 4 -15 6.69 5.65 5.76 o -2 4 -15 187.92 162.88 15.25 o 0 4 -15 6.31 8.25 5.87 o 2 4 -15 312.51 298.76 28.63 o 4 4 -15 95.87 102.93 20.56 o 6 4 -15 194.17 185.99 12.38 o 8 4 -15 73.83 71.34 9.28 o -3 5 -15 124.55 150.57 15.36 o -1 5 -15 484.36 537.85 61.45 o 1 5 -15 97.44 111.17 9.88 o 3 5 -15 90.42 96.68 9.42 o 5 5 -15 84.38 77.67 9.15 o 7 5 -15 315.15 369.28 43.94 o -2 6 -15 385.86 411.95 26.43 o 0 6 -15 26.53 27.29 6.11 o 2 6 -15 59.89 71.77 8.46 o 4 6 -15 136.97 149.58 11.31 o 6 6 -15 598.20 591.25 51.62 o -1 7 -15 164.56 146.84 15.59 o 1 7 -15 147.86 174.17 26.54 o 3 7 -15 150.97 157.33 18.98 o 5 7 -15 23.55 34.00 12.37 o -2 0 -14 675.96 622.17 30.16 o 0 0 -14 518.69 481.31 25.53 o 2 0 -14 1328.32 1293.47 52.86 o 4 0 -14 1292.89 1250.32 51.85 o 6 0 -14 1104.45 949.40 42.47 o 8 0 -14 391.32 382.47 24.40 o 10 0 -14 443.58 461.23 20.08 o -1 1 -14 19.78 18.17 4.35 o 1 1 -14 146.53 154.02 9.74 o 3 1 -14 350.64 344.49 15.20 o 5 1 -14 605.07 611.56 22.14 o 7 1 -14 100.17 88.23 7.36 o 9 1 -14 31.22 46.49 6.51 o -2 2 -14 6.66 2.31 3.15 o 0 2 -14 385.70 374.94 15.42 o 2 2 -14 477.22 501.26 37.95 o 4 2 -14 405.56 418.62 17.21 o 6 2 -14 299.12 296.04 11.90 o 8 2 -14 207.89 211.48 10.35 o -3 3 -14 383.81 360.22 22.82 o -1 3 -14 742.68 653.52 22.23 o 1 3 -14 873.49 894.78 28.22 o 3 3 -14 465.33 460.79 20.56 o 5 3 -14 57.60 57.23 9.88 o 7 3 -14 492.67 431.88 19.01 o 9 3 -14 57.59 68.60 8.94 o -4 4 -14 11.59 15.70 6.55 o -2 4 -14 48.69 47.05 5.92 o 0 4 -14 171.11 159.50 14.91 o 2 4 -14 171.60 168.59 10.90 o 4 4 -14 2.25 2.21 3.82 o 6 4 -14 68.19 56.34 8.06 o 8 4 -14 87.36 97.19 19.82 o -3 5 -14 56.99 64.16 11.07 o -1 5 -14 8.56 19.34 4.80 o 1 5 -14 301.16 346.63 31.40 o 3 5 -14 75.75 86.23 14.68 o 5 5 -14 399.30 391.16 49.76 o 7 5 -14 239.17 255.08 25.92 o -4 6 -14 68.67 98.95 13.78 o -2 6 -14 387.18 392.53 24.85 o 0 6 -14 5.48 8.31 4.23 o 2 6 -14 298.57 320.40 17.40 o 4 6 -14 395.72 398.11 17.81 o 6 6 -14 67.10 91.28 18.36 o -3 7 -14 5.18 8.02 3.78 o -1 7 -14 1.43 6.89 5.42 o 1 7 -14 111.15 126.18 32.02 o 3 7 -14 47.48 68.03 15.76 o 5 7 -14 98.74 119.67 14.51 o -2 8 -14 93.40 130.92 16.94 o 2 8 -14 77.49 77.59 8.54 o 4 8 -14 77.30 98.31 15.48 o -1 1 -13 434.23 404.46 19.20 o 1 1 -13 130.26 145.30 8.98 o 3 1 -13 94.06 83.46 7.50 o 5 1 -13 277.51 256.25 19.43 o 7 1 -13 361.70 311.31 12.02 o 9 1 -13 69.70 61.47 5.73 o -2 2 -13 287.00 261.04 17.62 o 0 2 -13 1913.15 1872.03 48.93 o 2 2 -13 535.86 534.73 19.31 o 4 2 -13 63.00 51.12 6.47 o 6 2 -13 16.12 20.77 4.49 o 8 2 -13 97.73 105.76 7.68 o 10 2 -13 34.86 40.63 7.41 o -3 3 -13 46.08 59.53 9.71 o -1 3 -13 1410.43 1325.01 112.05 o 1 3 -13 115.54 107.03 8.09 o 3 3 -13 76.81 71.04 7.10 o 5 3 -13 137.03 154.66 15.47 o 7 3 -13 480.85 430.56 25.64 o 9 3 -13 17.75 18.43 5.88 o -2 4 -13 29.77 23.61 6.89 o 0 4 -13 1309.25 1340.52 37.37 o 2 4 -13 67.27 70.74 11.69 o 4 4 -13 139.61 142.70 13.78 o 6 4 -13 801.53 688.46 24.44 o 8 4 -13 1201.60 1135.03 72.41 o 10 4 -13 348.32 358.83 17.57 o -3 5 -13 262.11 274.03 13.50 o -1 5 -13 68.68 71.74 7.35 o 1 5 -13 242.31 258.84 30.61 o 3 5 -13 305.01 326.87 42.58 o 5 5 -13 202.63 200.10 21.86 o 7 5 -13 6.36 3.67 4.52 o 9 5 -13 82.85 89.39 9.73 o -4 6 -13 498.18 553.18 20.67 o -2 6 -13 19.76 23.04 7.23 o 0 6 -13 31.98 40.52 7.96 o 2 6 -13 178.57 180.34 27.39 o 4 6 -13 797.28 850.82 86.47 o 6 6 -13 196.64 201.40 21.80 o 8 6 -13 52.17 65.46 8.71 o -5 7 -13 174.80 193.31 11.88 o -3 7 -13 150.46 169.64 10.62 o 1 7 -13 760.67 828.44 133.12 o 3 7 -13 58.25 80.00 8.34 o 5 7 -13 216.46 235.52 22.48 o 7 7 -13 259.58 266.37 14.86 o -4 8 -13 319.63 373.55 19.54 o -2 8 -13 0.45 2.86 3.54 o 0 8 -13 106.85 148.79 23.27 o 2 8 -13 38.61 34.02 10.39 o 4 8 -13 20.17 30.73 6.22 o 6 8 -13 130.84 147.63 15.98 o -1 9 -13 119.67 145.49 14.80 o 3 9 -13 40.29 46.13 9.43 o 5 9 -13 56.39 61.77 16.49 o 0 0 -12 1140.86 1142.33 45.63 o 2 0 -12 1850.14 1924.78 70.49 o 4 0 -12 882.65 771.38 34.45 o 6 0 -12 76.62 62.92 9.71 o 8 0 -12 146.32 139.40 9.76 o 10 0 -12 244.88 253.47 13.54 o -1 1 -12 165.41 167.88 8.93 o 1 1 -12 295.93 300.68 12.88 o 3 1 -12 302.17 321.81 13.49 o 5 1 -12 405.25 381.02 15.38 o 7 1 -12 203.58 183.77 9.85 o 9 1 -12 233.99 192.77 10.03 o 11 1 -12 142.93 162.06 13.84 o -2 2 -12 303.94 261.38 16.94 o 0 2 -12 743.60 758.21 23.57 o 2 2 -12 435.37 461.81 17.00 o 4 2 -12 412.35 405.39 15.74 o 6 2 -12 480.87 414.69 13.54 o 8 2 -12 243.88 235.22 10.40 o 10 2 -12 34.19 29.12 5.17 o -1 3 -12 885.32 859.63 29.48 o 1 3 -12 459.89 453.35 16.72 o 3 3 -12 404.14 387.47 15.13 o 5 3 -12 1346.53 1279.74 29.42 o 7 3 -12 889.84 876.56 22.58 o 9 3 -12 200.40 209.61 12.58 o 11 3 -12 199.73 209.20 35.86 o -4 4 -12 290.84 306.90 16.94 o -2 4 -12 19.30 15.02 5.76 o 0 4 -12 269.05 266.89 11.91 o 2 4 -12 110.30 90.61 6.13 o 4 4 -12 480.15 433.39 17.37 o 6 4 -12 276.50 302.43 14.61 o 8 4 -12 65.49 52.01 7.54 o 10 4 -12 81.30 92.90 11.41 o -3 5 -12 224.67 246.98 23.66 o -1 5 -12 337.19 374.75 31.80 o 1 5 -12 1240.74 1254.75 63.03 o 3 5 -12 572.68 544.84 20.05 o 5 5 -12 7.83 5.85 4.11 o 7 5 -12 548.14 514.87 24.06 o 9 5 -12 475.01 483.29 52.81 o -4 6 -12 355.95 392.17 16.22 o -2 6 -12 190.84 207.48 21.07 o 0 6 -12 42.84 41.19 6.03 o 2 6 -12 1841.98 1940.31 177.68 o 4 6 -12 208.12 216.46 24.85 o 6 6 -12 5.08 0.57 3.80 o 8 6 -12 41.36 65.48 12.76 o -5 7 -12 110.09 108.04 8.86 o -3 7 -12 141.26 135.20 14.35 o -1 7 -12 0.55 0.00 5.48 o 1 7 -12 48.27 52.78 12.31 o 3 7 -12 67.79 66.53 7.55 o 5 7 -12 12.99 3.94 4.12 o 7 7 -12 35.12 25.26 7.85 o -4 8 -12 72.49 64.98 16.55 o -2 8 -12 497.17 552.79 63.37 o 0 8 -12 66.71 103.41 28.13 o 2 8 -12 140.03 180.29 30.22 o 4 8 -12 152.15 145.63 19.77 o 6 8 -12 159.11 167.40 11.26 o -3 9 -12 18.49 22.95 5.23 o -1 9 -12 111.79 116.35 12.76 o 1 9 -12 270.75 311.77 48.29 o 3 9 -12 235.39 298.14 45.47 o 5 9 -12 12.08 16.88 5.82 o -2 10 -12 12.05 31.86 6.03 o 0 10 -12 139.29 133.63 13.89 o 2 10 -12 243.67 288.02 58.06 o 4 10 -12 162.08 189.15 27.45 o -1 1 -11 180.86 169.44 12.54 o 1 1 -11 76.72 80.80 7.57 o 3 1 -11 493.43 487.83 16.93 o 5 1 -11 497.52 512.66 17.97 o 7 1 -11 611.85 559.43 16.14 o 9 1 -11 481.68 438.11 12.47 o 11 1 -11 69.79 68.56 6.59 o 0 2 -11 736.57 686.82 72.69 o 2 2 -11 953.10 1009.87 40.21 o 4 2 -11 187.79 173.86 13.84 o 6 2 -11 135.55 143.89 7.63 o 8 2 -11 221.98 225.08 9.87 o 10 2 -11 259.25 275.63 11.34 o -1 3 -11 262.24 244.89 16.38 o 1 3 -11 254.96 267.91 11.56 o 3 3 -11 116.19 117.11 7.35 o 5 3 -11 526.63 481.28 14.26 o 7 3 -11 77.09 81.76 6.35 o 9 3 -11 119.00 84.36 8.75 o 11 3 -11 79.03 78.73 8.90 o -4 4 -11 303.07 316.17 17.17 o -2 4 -11 828.80 769.91 34.68 o 0 4 -11 54.29 47.87 5.93 o 2 4 -11 1036.96 1026.22 27.29 o 4 4 -11 1329.63 1354.13 52.41 o 6 4 -11 3601.91 3589.91 174.18 o 8 4 -11 516.41 507.28 50.27 o 10 4 -11 29.31 18.36 11.41 o -5 5 -11 178.91 200.39 13.78 o -3 5 -11 338.64 339.06 28.07 o -1 5 -11 1018.91 1037.41 105.84 o 1 5 -11 2473.05 2591.93 63.79 o 3 5 -11 722.01 753.82 51.23 o 5 5 -11 32.96 34.75 5.83 o 7 5 -11 18.90 13.94 5.34 o 9 5 -11 10.48 16.48 6.44 o -6 6 -11 686.92 735.01 33.10 o -4 6 -11 7.74 7.57 4.63 o -2 6 -11 323.76 333.64 36.26 o 0 6 -11 85.09 84.22 7.57 o 2 6 -11 201.21 218.46 31.57 o 4 6 -11 148.93 142.29 18.36 o 6 6 -11 150.16 148.22 13.33 o 8 6 -11 445.20 436.88 62.58 o 10 6 -11 11.86 11.81 5.68 o -7 7 -11 121.84 130.01 12.54 o -5 7 -11 40.60 56.82 9.60 o -3 7 -11 263.36 276.01 25.47 o -1 7 -11 425.97 473.07 61.11 o 1 7 -11 353.74 410.02 46.31 o 3 7 -11 163.55 151.54 10.02 o 5 7 -11 636.71 667.34 44.05 o 7 7 -11 87.93 87.45 8.91 o 9 7 -11 190.62 214.89 25.47 o -6 8 -11 89.54 103.81 12.76 o -4 8 -11 153.29 156.18 20.45 o -2 8 -11 319.89 337.65 14.89 o 0 8 -11 248.82 263.29 45.69 o 2 8 -11 64.94 69.98 11.07 o 4 8 -11 109.77 117.30 24.29 o 6 8 -11 14.75 13.39 4.61 o 8 8 -11 12.15 10.80 5.29 o -5 9 -11 154.00 164.08 20.05 o -3 9 -11 345.60 331.62 26.21 o -1 9 -11 424.22 419.75 24.96 o 1 9 -11 139.12 164.77 13.22 o 3 9 -11 264.90 277.03 28.01 o 5 9 -11 63.14 60.39 7.42 o 7 9 -11 7.90 8.58 4.71 o -4 10 -11 134.85 146.05 15.14 o -2 10 -11 219.67 259.86 22.70 o 0 10 -11 272.20 328.49 46.82 o 2 10 -11 241.20 262.15 35.81 o 4 10 -11 117.46 139.58 20.95 o 6 10 -11 457.32 546.56 64.33 o -1 11 -11 13.05 21.35 7.68 o 1 11 -11 2.58 7.12 6.21 o 3 11 -11 28.66 38.18 13.33 o 0 0 -10 423.39 464.82 22.25 o 2 0 -10 359.10 426.19 21.01 o 4 0 -10 1392.35 1351.64 50.60 o 6 0 -10 36.70 47.55 7.68 o 8 0 -10 942.42 883.72 27.08 o 10 0 -10 28.93 30.06 6.13 o 12 0 -10 31.84 38.86 9.71 o -1 1 -10 1011.33 940.82 37.50 o 1 1 -10 943.78 847.21 52.30 o 3 1 -10 755.14 692.98 21.05 o 5 1 -10 48.34 35.49 4.91 o 7 1 -10 1276.58 1101.03 25.64 o 9 1 -10 960.34 948.53 20.36 o 11 1 -10 320.40 329.45 15.36 o -4 2 -10 511.03 439.52 19.43 o 0 2 -10 1109.61 1102.44 45.07 o 2 2 -10 491.24 504.89 17.73 o 4 2 -10 1306.89 1245.36 33.52 o 6 2 -10 1120.00 1036.56 24.27 o 8 2 -10 1700.54 1677.90 36.32 o 10 2 -10 147.20 151.51 8.39 o 12 2 -10 45.13 47.61 7.08 o -5 3 -10 895.39 865.59 32.31 o -1 3 -10 43.17 27.34 5.99 o 1 3 -10 1071.14 1103.78 30.26 o 3 3 -10 266.80 234.21 17.96 o 5 3 -10 381.22 364.72 11.65 o 7 3 -10 390.54 390.79 18.99 o 9 3 -10 543.59 573.27 26.06 o 11 3 -10 343.81 396.75 16.91 o -6 4 -10 233.17 245.46 15.14 o -4 4 -10 162.57 177.68 11.97 o -2 4 -10 953.36 891.23 38.63 o 0 4 -10 1858.14 1821.81 45.86 o 2 4 -10 1317.03 1371.21 35.49 o 4 4 -10 145.03 136.27 7.39 o 6 4 -10 481.42 456.14 21.80 o 8 4 -10 71.62 80.16 8.01 o 10 4 -10 240.72 263.06 13.70 o -5 5 -10 212.73 208.63 14.01 o -3 5 -10 675.70 723.46 30.33 o -1 5 -10 578.72 607.31 19.58 o 1 5 -10 1105.38 1037.73 35.24 o 3 5 -10 855.69 850.59 35.24 o 5 5 -10 424.77 385.97 15.61 o 7 5 -10 1174.35 1154.54 80.93 o 9 5 -10 289.08 274.13 29.54 o 11 5 -10 10.74 4.01 4.81 o -6 6 -10 206.59 204.45 15.02 o -4 6 -10 141.51 145.49 12.31 o -2 6 -10 221.39 224.27 18.58 o 0 6 -10 1667.32 1888.06 189.60 o 2 6 -10 341.33 367.97 14.86 o 4 6 -10 111.37 108.40 8.23 o 6 6 -10 88.95 71.97 7.47 o 8 6 -10 511.36 518.95 19.88 o 10 6 -10 12.00 12.78 5.31 o -7 7 -10 22.41 15.81 6.10 o -5 7 -10 295.16 271.10 18.19 o -3 7 -10 301.68 274.87 12.74 o -1 7 -10 403.65 435.18 53.32 o 1 7 -10 77.34 80.27 13.10 o 3 7 -10 2135.76 2165.11 256.47 o 5 7 -10 36.28 44.38 6.21 o 7 7 -10 5.53 4.82 4.10 o 9 7 -10 2.51 7.90 5.03 o -6 8 -10 371.87 413.65 24.62 o -4 8 -10 367.70 366.17 15.97 o -2 8 -10 20.08 34.52 5.37 o 0 8 -10 253.84 278.58 47.61 o 2 8 -10 547.40 615.72 101.04 o 4 8 -10 1134.62 1237.67 125.33 o 6 8 -10 476.29 493.90 62.30 o 8 8 -10 248.63 267.03 21.24 o -5 9 -10 0.95 0.00 3.05 o -3 9 -10 157.98 160.62 10.10 o -1 9 -10 400.43 426.64 24.06 o 1 9 -10 439.24 510.09 86.81 o 3 9 -10 45.61 61.77 11.24 o 5 9 -10 30.10 34.67 5.90 o 7 9 -10 24.39 23.52 5.31 o -4 10 -10 83.34 103.13 13.67 o -2 10 -10 12.88 19.54 4.47 o 0 10 -10 115.45 148.68 33.83 o 2 10 -10 260.41 322.32 52.07 o 4 10 -10 34.89 24.76 5.34 o 6 10 -10 23.73 37.82 6.35 o -3 11 -10 91.40 109.00 14.57 o -1 11 -10 163.55 203.55 17.17 o 1 11 -10 104.25 153.40 12.88 o 3 11 -10 253.06 285.82 33.66 o 5 11 -10 379.97 463.57 71.28 o -3 1 -9 1879.51 1808.89 55.24 o 1 1 -9 847.46 853.78 29.76 o 3 1 -9 462.26 422.17 14.21 o 5 1 -9 734.75 678.36 38.80 o 7 1 -9 2319.70 2263.98 45.66 o 9 1 -9 231.41 204.50 14.51 o 11 1 -9 242.49 230.36 12.58 o -4 2 -9 865.27 812.84 29.93 o 0 2 -9 3313.76 3421.05 79.82 o 2 2 -9 978.35 1040.50 28.21 o 4 2 -9 320.61 293.38 16.21 o 6 2 -9 902.46 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