# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Cc 1811 Friedel pairs' _shelx_refln_list_code 4 _shelx_F_calc_maximum 271.13 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7682 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 16.1006 _cell_length_b 14.2182 _cell_length_c 11.4641 _cell_angle_alpha 90.000 _cell_angle_beta 92.440 _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 -6 0 -14 199.06 267.67 47.02 o -4 0 -14 7.83 -17.05 17.05 o -5 1 -14 27.79 54.48 17.68 o -3 1 -14 73.12 58.23 25.87 o -6 2 -14 303.32 326.48 50.81 o -4 2 -14 82.15 107.71 34.47 o -2 2 -14 101.60 90.78 29.06 o -5 3 -14 156.85 139.35 24.79 o -3 3 -14 109.03 128.34 35.94 o -1 3 -14 3.57 0.10 19.78 o -4 4 -14 128.78 165.73 39.33 o -2 4 -14 64.96 84.97 30.41 o 0 4 -14 108.63 82.57 30.42 o -3 5 -14 11.25 -15.85 21.36 o -1 5 -14 166.46 191.64 43.56 o 1 5 -14 37.97 83.15 32.90 o 0 6 -14 242.28 273.73 52.51 o 2 6 -14 9.85 -17.65 26.16 o -9 1 -13 6.90 12.97 10.79 o -7 1 -13 31.02 49.60 11.37 o -5 1 -13 232.34 226.08 53.43 o -3 1 -13 236.27 222.73 43.19 o -8 2 -13 2.70 3.32 8.57 o -6 2 -13 238.60 234.47 27.41 o -4 2 -13 100.41 97.47 20.23 o -2 2 -13 321.03 315.08 51.52 o -7 3 -13 25.96 50.15 12.92 o -5 3 -13 71.83 77.70 27.99 o -3 3 -13 103.83 84.90 28.46 o -1 3 -13 42.16 13.03 18.69 o -8 4 -13 140.00 234.67 43.70 o -6 4 -13 54.60 38.09 13.36 o -4 4 -13 380.39 375.18 56.84 o -2 4 -13 499.01 438.89 62.54 o 0 4 -13 284.80 302.52 52.49 o -7 5 -13 72.01 80.12 27.23 o -5 5 -13 34.35 84.25 30.51 o -3 5 -13 632.04 745.48 80.15 o -1 5 -13 114.73 86.20 30.21 o 1 5 -13 332.59 337.39 57.09 o -6 6 -13 45.26 25.94 20.53 o -4 6 -13 109.25 111.31 34.76 o -2 6 -13 139.77 111.95 33.50 o 0 6 -13 313.51 238.13 49.03 o 2 6 -13 17.21 -15.93 22.72 o -5 7 -13 65.82 109.31 35.95 o -3 7 -13 110.96 159.76 41.40 o -1 7 -13 517.15 696.59 80.39 o 1 7 -13 26.05 7.10 23.97 o 3 7 -13 82.37 51.96 27.81 o 5 7 -13 104.28 53.40 25.51 o -4 8 -13 34.04 67.39 29.18 o -2 8 -13 202.38 205.13 44.40 o 0 8 -13 62.11 51.81 27.12 o 2 8 -13 86.19 70.10 30.10 o 4 8 -13 55.87 54.34 24.77 o 1 9 -13 73.34 67.57 25.32 o -10 0 -12 12.56 26.88 19.89 o -8 0 -12 167.99 151.36 18.01 o -6 0 -12 112.02 103.52 19.27 o -4 0 -12 193.71 166.77 22.96 o -2 0 -12 1953.83 1814.43 89.25 o -11 1 -12 131.92 176.24 30.04 o -9 1 -12 185.07 225.48 17.68 o -7 1 -12 140.54 112.13 14.56 o -5 1 -12 15.45 1.08 8.26 o -3 1 -12 594.89 601.53 38.05 o -10 2 -12 83.18 69.07 17.64 o -8 2 -12 200.22 184.34 21.75 o -6 2 -12 105.91 132.73 14.86 o -4 2 -12 259.77 250.76 26.44 o -11 3 -12 33.61 24.85 13.96 o -9 3 -12 171.60 203.27 34.82 o -7 3 -12 117.54 111.08 19.89 o -5 3 -12 1.82 10.54 16.75 o -3 3 -12 163.83 187.18 38.31 o -10 4 -12 182.51 254.42 40.45 o -8 4 -12 33.29 46.32 21.89 o -6 4 -12 212.23 222.75 41.17 o -4 4 -12 17.92 13.14 17.21 o -2 4 -12 29.16 30.23 20.18 o -9 5 -12 279.16 255.85 45.41 o -7 5 -12 89.71 96.11 26.37 o -5 5 -12 41.65 25.08 17.53 o -3 5 -12 655.78 737.87 76.32 o -1 5 -12 33.00 19.53 16.67 o 1 5 -12 97.68 177.29 40.74 o -6 6 -12 38.23 6.52 15.10 o -4 6 -12 149.33 156.02 38.72 o -2 6 -12 683.24 926.09 87.41 o 0 6 -12 58.38 44.36 25.70 o 2 6 -12 638.29 755.73 80.92 o -5 7 -12 93.08 96.44 32.57 o -3 7 -12 30.32 45.36 25.65 o -1 7 -12 624.94 614.49 72.77 o 1 7 -12 445.06 499.56 67.01 o 3 7 -12 138.03 184.42 42.89 o -4 8 -12 73.72 107.77 35.16 o -2 8 -12 78.09 67.02 26.97 o 0 8 -12 371.15 372.45 58.38 o 2 8 -12 211.10 215.32 44.75 o 4 8 -12 90.08 140.66 37.75 o 6 8 -12 330.15 452.81 65.48 o -3 9 -12 103.36 137.02 36.87 o -1 9 -12 114.06 114.32 34.81 o 1 9 -12 241.60 275.95 52.10 o 3 9 -12 73.95 70.98 30.77 o 5 9 -12 360.80 457.26 67.02 o 7 9 -12 283.89 289.86 53.53 o -2 10 -12 137.15 151.70 40.71 o 0 10 -12 172.54 189.61 43.07 o 2 10 -12 31.58 38.14 21.61 o 4 10 -12 91.72 83.90 30.88 o 1 11 -12 8.18 55.87 28.01 o -13 1 -11 8.70 35.76 15.44 o -11 1 -11 221.64 233.52 24.40 o -9 1 -11 1.30 -4.96 4.96 o -7 1 -11 40.42 41.39 14.53 o -5 1 -11 386.88 358.09 22.53 o -3 1 -11 11.95 3.43 7.88 o -1 1 -11 410.87 383.36 33.11 o 1 1 -11 1195.51 1106.77 45.61 o -12 2 -11 18.74 13.78 8.95 o -10 2 -11 94.22 72.80 11.85 o -8 2 -11 157.18 154.44 18.40 o -6 2 -11 247.86 285.46 23.41 o -4 2 -11 212.11 183.72 22.47 o -2 2 -11 350.46 305.83 30.55 o -13 3 -11 61.96 62.06 18.65 o -11 3 -11 198.52 266.21 32.73 o -9 3 -11 542.26 593.23 34.62 o -7 3 -11 872.50 811.31 48.11 o -5 3 -11 171.78 142.70 32.19 o -3 3 -11 269.93 273.84 43.50 o -12 4 -11 137.38 137.12 30.61 o -10 4 -11 11.71 30.69 18.12 o -8 4 -11 132.60 135.08 29.97 o -6 4 -11 3.26 2.99 14.20 o -4 4 -11 433.31 412.50 53.75 o -2 4 -11 211.21 155.52 34.36 o -11 5 -11 42.80 52.61 23.86 o -9 5 -11 114.05 98.10 30.17 o -7 5 -11 164.48 176.10 41.43 o -5 5 -11 366.64 420.62 54.88 o -3 5 -11 45.86 50.04 23.52 o -1 5 -11 631.54 622.88 68.39 o -10 6 -11 219.24 229.87 45.00 o -6 6 -11 497.55 509.33 61.58 o -4 6 -11 366.97 406.69 56.22 o -2 6 -11 55.44 85.63 28.76 o 0 6 -11 538.57 558.01 64.96 o 2 6 -11 1106.92 1097.50 92.45 o -11 7 -11 91.07 105.39 35.14 o -9 7 -11 69.67 84.89 29.04 o -5 7 -11 716.89 665.37 70.59 o -3 7 -11 2.48 -12.96 22.49 o -1 7 -11 280.39 356.14 54.37 o 1 7 -11 394.09 341.83 51.79 o 3 7 -11 241.54 177.82 38.28 o -10 8 -11 75.38 69.39 26.94 o -4 8 -11 28.95 34.69 23.62 o -2 8 -11 168.74 178.63 38.88 o 0 8 -11 195.43 206.55 43.29 o 2 8 -11 342.47 438.01 60.75 o 4 8 -11 25.93 46.57 23.49 o 6 8 -11 10.83 20.06 18.71 o -9 9 -11 74.41 39.21 24.13 o -3 9 -11 6.21 1.92 15.59 o -1 9 -11 97.21 39.42 21.33 o 1 9 -11 308.35 354.76 55.68 o 3 9 -11 17.45 28.25 20.43 o 5 9 -11 45.69 58.25 25.58 o 7 9 -11 33.31 9.03 13.65 o 9 9 -11 155.48 177.97 41.05 o -2 10 -11 53.10 48.66 26.15 o 0 10 -11 326.45 314.30 53.14 o 2 10 -11 199.19 206.86 42.54 o 4 10 -11 45.51 82.49 30.54 o 6 10 -11 230.95 244.22 46.71 o 8 10 -11 290.42 368.01 57.97 o -1 11 -11 61.60 80.12 29.94 o 1 11 -11 216.86 278.90 51.62 o 3 11 -11 41.35 -24.58 24.58 o 5 11 -11 13.96 38.75 22.56 o 7 11 -11 120.00 132.04 37.75 o 0 12 -11 133.51 123.36 35.72 o 2 12 -11 131.76 140.36 35.58 o 4 12 -11 654.66 886.90 90.27 o -14 0 -10 403.09 403.43 66.15 o -12 0 -10 5.09 12.24 9.12 o -10 0 -10 298.04 291.00 38.32 o -8 0 -10 204.66 252.51 20.88 o -6 0 -10 45.86 69.12 17.34 o -4 0 -10 1282.09 1183.91 75.93 o 6 0 -10 559.22 451.75 24.94 o -13 1 -10 377.08 427.55 34.38 o -11 1 -10 128.00 125.46 14.45 o -9 1 -10 280.94 282.91 15.93 o -7 1 -10 162.38 179.53 16.50 o -5 1 -10 746.50 783.28 45.19 o -3 1 -10 134.20 104.93 14.55 o -1 1 -10 1517.49 1543.48 71.29 o 1 1 -10 129.34 143.71 15.78 o -14 2 -10 136.74 112.49 19.08 o -12 2 -10 126.62 170.56 22.05 o -10 2 -10 96.04 102.23 16.31 o -8 2 -10 231.69 235.33 15.60 o -6 2 -10 134.80 151.98 16.67 o -4 2 -10 131.52 123.01 10.57 o -2 2 -10 278.70 249.16 15.76 o 0 2 -10 61.23 27.31 12.91 o -13 3 -10 135.31 134.15 30.49 o -11 3 -10 142.61 176.50 26.76 o -9 3 -10 56.86 58.31 12.78 o -7 3 -10 6.91 10.46 5.52 o -5 3 -10 313.49 312.77 43.57 o -3 3 -10 688.30 592.03 26.95 o -1 3 -10 165.30 153.74 16.30 o 1 3 -10 41.76 46.53 15.22 o -14 4 -10 13.30 2.20 10.09 o -12 4 -10 76.15 83.71 20.52 o -10 4 -10 39.85 18.44 12.76 o -8 4 -10 114.90 149.14 20.28 o -6 4 -10 359.20 319.64 22.74 o -4 4 -10 42.79 36.26 14.35 o -2 4 -10 801.54 720.41 30.67 o 0 4 -10 125.01 114.29 14.82 o 2 4 -10 1156.36 966.21 63.17 o -13 5 -10 250.30 227.34 39.70 o -11 5 -10 91.32 92.24 29.26 o -9 5 -10 48.79 42.26 19.02 o -7 5 -10 17.48 25.12 12.81 o -5 5 -10 195.74 195.16 37.35 o -3 5 -10 45.48 24.00 18.50 o -1 5 -10 473.71 429.88 51.91 o 1 5 -10 2115.87 1899.35 85.56 o -12 6 -10 333.54 387.97 57.14 o -10 6 -10 16.68 17.94 19.16 o -6 6 -10 300.30 268.30 44.05 o -4 6 -10 39.01 22.21 18.30 o -2 6 -10 1083.85 1096.54 86.89 o 0 6 -10 786.84 849.86 76.96 o 2 6 -10 60.04 19.65 17.18 o -11 7 -10 59.91 67.55 25.54 o -9 7 -10 261.91 218.82 43.53 o -5 7 -10 148.71 180.55 37.55 o -3 7 -10 138.78 131.52 31.92 o -1 7 -10 40.05 39.77 20.40 o 1 7 -10 399.25 391.28 53.04 o 3 7 -10 1194.99 1109.62 89.95 o -12 8 -10 99.75 168.43 40.11 o -10 8 -10 354.31 382.88 58.27 o -4 8 -10 1847.69 2108.70 126.47 o -2 8 -10 1.83 -18.62 18.62 o 0 8 -10 549.47 480.79 60.54 o 2 8 -10 605.22 525.01 62.35 o 4 8 -10 436.72 355.66 53.37 o 6 8 -10 276.38 267.20 45.85 o -11 9 -10 37.74 60.99 26.56 o -9 9 -10 32.08 9.78 14.78 o -3 9 -10 371.54 288.04 47.29 o -1 9 -10 179.86 168.62 36.16 o 1 9 -10 29.40 34.28 19.62 o 3 9 -10 550.13 603.16 68.16 o 5 9 -10 27.82 -8.55 18.11 o 7 9 -10 393.43 513.22 63.46 o 9 9 -10 556.26 474.66 62.19 o -10 10 -10 38.64 11.53 19.79 o -2 10 -10 796.94 867.65 83.21 o 0 10 -10 91.59 81.48 27.46 o 2 10 -10 193.09 214.58 40.74 o 4 10 -10 36.81 29.08 19.07 o 6 10 -10 286.80 263.47 46.98 o 8 10 -10 180.64 196.84 41.47 o 10 10 -10 228.98 231.82 43.37 o -1 11 -10 180.32 164.88 38.46 o 1 11 -10 103.75 42.07 22.06 o 3 11 -10 0.73 -9.44 13.42 o 5 11 -10 32.18 41.34 22.22 o 7 11 -10 57.30 23.96 19.27 o 9 11 -10 113.98 157.20 38.57 o 0 12 -10 165.74 266.46 48.41 o 2 12 -10 82.28 124.39 33.68 o 4 12 -10 11.26 18.08 16.94 o 6 12 -10 34.86 8.39 16.67 o 8 12 -10 22.80 15.75 19.83 o 3 13 -10 71.55 105.27 32.74 o 5 13 -10 78.04 82.52 31.68 o -15 1 -9 333.10 312.20 30.82 o -13 1 -9 461.38 480.90 28.78 o -11 1 -9 52.24 67.27 10.93 o -9 1 -9 172.38 183.56 13.74 o -7 1 -9 59.47 54.14 7.03 o -5 1 -9 76.29 84.51 10.00 o -3 1 -9 242.42 254.38 19.53 o -1 1 -9 456.87 437.83 25.87 o 1 1 -9 536.31 507.28 24.62 o 7 1 -9 507.18 442.82 33.69 o 9 1 -9 1339.97 1186.19 62.54 o -16 2 -9 29.94 27.79 14.75 o -14 2 -9 62.91 49.18 19.19 o -12 2 -9 4.98 10.16 8.15 o -10 2 -9 34.03 15.84 8.53 o -8 2 -9 12.14 17.35 3.52 o -6 2 -9 366.04 351.30 18.62 o -4 2 -9 893.73 829.67 34.65 o -2 2 -9 1076.81 945.13 38.12 o 0 2 -9 270.51 277.05 17.76 o 2 2 -9 1573.31 1343.16 75.41 o -15 3 -9 114.53 147.57 37.49 o -13 3 -9 500.53 476.09 44.09 o -11 3 -9 1090.18 1114.40 63.66 o -9 3 -9 220.34 253.62 16.26 o -7 3 -9 650.75 598.53 21.28 o -5 3 -9 314.52 285.37 15.71 o -3 3 -9 54.85 52.82 9.59 o -1 3 -9 730.26 633.42 31.09 o 1 3 -9 37.14 43.02 14.17 o 3 3 -9 6390.99 5739.77 180.08 o -14 4 -9 456.85 551.47 50.43 o -12 4 -9 212.68 256.20 51.97 o -10 4 -9 805.30 834.72 72.89 o -8 4 -9 212.43 201.13 15.93 o -6 4 -9 835.65 789.54 23.34 o -4 4 -9 514.49 495.03 23.10 o -2 4 -9 862.76 748.18 33.67 o 0 4 -9 615.35 581.96 30.97 o 2 4 -9 1731.34 1552.75 78.60 o -15 5 -9 27.40 42.95 17.56 o -13 5 -9 462.49 496.16 47.56 o -11 5 -9 94.99 81.97 26.34 o -9 5 -9 6.22 12.31 11.61 o -7 5 -9 818.81 780.63 62.19 o -5 5 -9 670.50 681.38 34.23 o -3 5 -9 1294.64 1209.06 36.39 o -1 5 -9 1664.58 1563.55 59.26 o 1 5 -9 734.99 655.32 45.49 o 3 5 -9 477.24 354.30 36.46 o -14 6 -9 27.63 27.94 14.80 o -12 6 -9 63.02 47.31 20.12 o -10 6 -9 69.20 88.34 27.33 o -8 6 -9 313.38 264.10 27.79 o -6 6 -9 695.13 668.91 64.70 o -4 6 -9 1208.62 1317.24 51.75 o -2 6 -9 1012.93 894.85 34.82 o 0 6 -9 307.87 274.55 22.58 o 2 6 -9 2104.49 1988.56 85.70 o 4 6 -9 809.49 739.16 55.15 o -13 7 -9 103.12 164.25 39.97 o -11 7 -9 52.58 50.08 23.56 o -9 7 -9 71.83 85.13 28.02 o -5 7 -9 120.04 118.02 29.55 o -3 7 -9 1073.77 1139.98 85.17 o -1 7 -9 1475.74 1419.89 74.32 o 1 7 -9 10.24 13.31 11.08 o 3 7 -9 42.12 47.17 11.84 o -12 8 -9 205.24 200.47 44.82 o -10 8 -9 191.25 187.66 39.26 o -4 8 -9 2359.61 2587.99 135.53 o -2 8 -9 437.84 487.23 57.98 o 0 8 -9 239.17 211.27 38.30 o 2 8 -9 159.71 164.54 35.35 o 4 8 -9 1357.37 1427.73 99.58 o 6 8 -9 349.01 364.97 50.34 o -11 9 -9 57.05 53.82 25.43 o -9 9 -9 371.73 354.45 55.47 o -3 9 -9 111.15 127.63 31.38 o -1 9 -9 82.78 91.13 29.91 o 1 9 -9 871.02 860.59 77.90 o 3 9 -9 769.64 747.82 72.60 o 5 9 -9 177.22 156.18 34.62 o 7 9 -9 55.07 33.44 17.85 o 9 9 -9 61.77 72.23 27.29 o -10 10 -9 236.72 252.17 50.30 o -2 10 -9 448.48 559.43 64.24 o 0 10 -9 238.58 255.34 44.62 o 2 10 -9 855.33 938.97 82.14 o 4 10 -9 232.65 201.67 40.29 o 6 10 -9 140.39 113.59 31.29 o 8 10 -9 274.89 230.73 41.42 o 10 10 -9 308.87 299.81 48.11 o 12 10 -9 28.84 25.28 18.68 o -9 11 -9 159.83 176.43 40.95 o -1 11 -9 768.19 776.02 76.01 o 1 11 -9 5.50 -0.33 14.33 o 3 11 -9 4.62 -15.30 17.59 o 5 11 -9 0.45 -13.12 15.80 o 7 11 -9 84.14 114.39 32.68 o 9 11 -9 339.46 324.25 50.56 o 11 11 -9 109.47 98.00 29.73 o -8 12 -9 54.02 22.74 23.09 o 2 12 -9 96.50 111.84 30.68 o 4 12 -9 332.67 356.28 52.64 o 6 12 -9 421.14 422.06 57.11 o 8 12 -9 389.49 343.53 52.31 o 10 12 -9 58.81 44.10 23.11 o 3 13 -9 130.29 132.80 33.63 o 5 13 -9 155.89 170.97 38.43 o 7 13 -9 467.58 423.38 57.75 o -16 0 -8 747.66 831.25 57.82 o -14 0 -8 1609.42 1643.19 91.55 o -12 0 -8 1084.21 1195.40 61.76 o -10 0 -8 886.85 871.81 48.52 o -8 0 -8 820.52 896.79 30.50 o -6 0 -8 282.81 290.17 16.67 o -4 0 -8 472.03 451.40 23.65 o 0 0 -8 1622.79 1645.55 79.91 o 2 0 -8 642.67 708.23 53.13 o 6 0 -8 2788.48 2492.13 77.94 o 8 0 -8 2178.56 1957.92 74.79 o -17 1 -8 246.88 299.57 31.33 o -15 1 -8 138.85 135.28 19.04 o -13 1 -8 261.92 274.40 21.32 o -11 1 -8 206.18 210.07 17.52 o -9 1 -8 395.81 357.76 15.97 o -7 1 -8 89.33 74.72 8.05 o -5 1 -8 1282.66 1189.70 47.43 o -3 1 -8 1320.44 1227.78 39.43 o -1 1 -8 121.63 146.28 9.94 o 1 1 -8 1484.37 1587.49 56.35 o 3 1 -8 638.56 615.86 49.70 o 7 1 -8 806.68 685.33 43.15 o 9 1 -8 171.53 200.15 25.86 o 11 1 -8 637.03 536.54 47.09 o -16 2 -8 23.22 14.12 12.13 o -14 2 -8 4.03 -8.33 15.15 o -12 2 -8 515.61 528.05 28.56 o -10 2 -8 2004.02 1938.40 52.09 o -8 2 -8 317.58 315.84 15.86 o -6 2 -8 739.80 702.45 25.61 o -4 2 -8 388.57 360.77 19.74 o -2 2 -8 21.70 9.69 4.68 o 0 2 -8 1000.42 935.53 27.08 o 2 2 -8 1463.72 1319.67 70.42 o 4 2 -8 128.49 117.41 22.27 o 10 2 -8 221.35 192.32 28.98 o -15 3 -8 83.01 117.85 30.45 o -13 3 -8 1.06 -0.98 8.99 o -11 3 -8 280.51 277.86 16.84 o -9 3 -8 639.74 595.88 19.45 o -7 3 -8 223.20 176.48 15.43 o -5 3 -8 11.09 7.57 5.46 o -3 3 -8 175.21 181.47 16.07 o -1 3 -8 281.88 280.45 19.41 o 1 3 -8 477.64 429.27 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