# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in P3(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 129.23 _exptl_crystal_F_000 570.00 _reflns_d_resolution_high 0.8338 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' _cell_length_a 15.6505 _cell_length_b 15.6505 _cell_length_c 5.0120 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 0 -6 190.50 109.78 101.81 o -1 1 -6 67.83 -7.44 50.06 o 0 1 -6 48.86 39.41 48.91 o -1 1 -5 38.73 1.69 37.26 o 0 1 -5 5.66 -0.56 36.22 o 1 1 -5 127.97 74.06 42.47 o -3 2 -5 185.23 155.83 50.70 o -2 2 -5 191.05 139.80 48.35 o -1 2 -5 104.70 64.51 42.35 o 0 2 -5 35.15 93.14 44.03 o 1 2 -5 164.76 62.23 61.03 o 2 2 -5 54.08 54.68 41.55 o -5 3 -5 42.24 46.63 40.76 o -4 3 -5 40.99 67.38 44.55 o -3 3 -5 45.40 77.78 44.77 o -2 3 -5 119.20 67.89 42.50 o -1 3 -5 7.30 39.38 37.86 o 0 3 -5 6.95 -5.58 38.19 o 1 3 -5 273.10 164.56 51.62 o 2 3 -5 112.98 124.89 48.64 o 3 3 -5 11.36 42.56 45.08 o -7 4 -5 85.38 58.90 51.36 o -6 4 -5 58.63 -38.48 40.15 o -5 4 -5 85.34 105.40 48.13 o -4 4 -5 74.21 114.53 45.80 o -3 4 -5 40.40 78.27 44.16 o -2 4 -5 60.15 87.67 42.62 o -1 4 -5 250.04 249.58 55.41 o 0 4 -5 205.23 210.06 56.54 o 1 4 -5 120.03 108.53 60.37 o 2 4 -5 128.08 171.52 54.27 o 3 4 -5 44.68 104.64 50.51 o 4 4 -5 39.48 25.82 60.53 o -9 5 -5 12.82 -42.38 42.38 o -8 5 -5 40.71 34.16 45.18 o -7 5 -5 63.34 65.66 43.97 o -6 5 -5 94.73 216.41 57.74 o -5 5 -5 86.37 138.88 51.42 o -4 5 -5 94.35 119.77 50.20 o -3 5 -5 0.12 -22.21 35.51 o -2 5 -5 80.32 57.58 43.51 o -1 5 -5 91.87 36.13 41.21 o 0 5 -5 22.43 -37.43 37.43 o 1 5 -5 32.55 32.78 43.52 o 2 5 -5 80.76 70.97 53.57 o 3 5 -5 129.30 229.33 72.62 o 4 5 -5 55.29 -9.37 45.87 o 5 5 -5 14.64 31.26 66.22 o -10 6 -5 15.36 -46.70 60.65 o -9 6 -5 3.57 -29.27 54.96 o -8 6 -5 36.15 -13.86 51.17 o -7 6 -5 129.42 145.69 56.25 o -6 6 -5 80.12 53.90 46.65 o -5 6 -5 149.67 152.04 70.76 o -4 6 -5 18.60 25.72 41.52 o -3 6 -5 16.75 39.59 42.51 o -2 6 -5 66.50 47.17 64.41 o -1 6 -5 119.82 64.45 47.21 o 0 6 -5 34.12 57.87 49.58 o 1 6 -5 33.29 57.56 49.48 o 2 6 -5 67.77 47.47 52.94 o 3 6 -5 106.08 100.16 55.16 o 4 6 -5 7.65 10.64 60.72 o -10 7 -5 48.20 -24.37 130.45 o -9 7 -5 26.63 57.00 66.91 o -8 7 -5 37.70 16.60 46.52 o -7 7 -5 17.06 16.30 45.84 o -6 7 -5 32.06 118.63 50.98 o -5 7 -5 28.51 5.08 42.87 o -4 7 -5 93.15 100.42 50.51 o -3 7 -5 159.23 241.53 59.09 o -2 7 -5 38.58 51.72 44.43 o -1 7 -5 134.75 50.69 47.41 o 0 7 -5 156.18 176.57 89.77 o 1 7 -5 89.51 64.60 51.26 o 2 7 -5 49.24 1.39 46.74 o 3 7 -5 49.74 75.27 73.09 o -9 8 -5 15.11 -43.12 54.92 o -8 8 -5 37.02 88.88 78.75 o -7 8 -5 48.47 19.77 75.43 o -6 8 -5 147.80 95.32 55.58 o -5 8 -5 206.69 219.28 61.49 o -4 8 -5 78.43 13.42 48.12 o -3 8 -5 3.40 4.87 46.42 o -2 8 -5 67.63 115.01 53.45 o -1 8 -5 166.83 228.56 59.38 o 0 8 -5 192.63 201.63 82.09 o 1 8 -5 35.60 18.59 53.24 o -9 9 -5 47.10 60.73 68.67 o -8 9 -5 112.34 188.13 80.05 o -7 9 -5 66.27 27.69 53.13 o -6 9 -5 57.09 145.27 58.72 o -5 9 -5 124.00 146.24 56.86 o -4 9 -5 109.17 51.86 52.82 o -3 9 -5 1.01 -17.31 47.73 o -2 9 -5 33.88 100.14 79.38 o -1 9 -5 97.02 182.74 91.47 o 0 9 -5 37.30 49.32 67.32 o -7 10 -5 24.48 19.88 64.60 o -6 10 -5 10.13 34.50 57.59 o -5 10 -5 62.95 57.58 71.87 o -4 10 -5 57.43 124.10 79.23 o -3 10 -5 5.47 71.41 77.52 o -1 1 -4 25.60 19.24 33.66 o 0 1 -4 289.38 310.56 48.36 o 1 1 -4 555.33 522.41 74.08 o -3 2 -4 1074.77 1049.49 81.15 o -2 2 -4 593.78 699.33 67.68 o -1 2 -4 42.76 83.57 33.77 o 0 2 -4 530.65 548.31 108.43 o 1 2 -4 857.01 972.91 152.54 o 2 2 -4 1055.02 1097.73 124.82 o -5 3 -4 824.13 690.45 69.28 o -4 3 -4 1589.92 1759.40 100.73 o -3 3 -4 376.22 436.45 82.97 o -2 3 -4 23.30 19.32 30.03 o -1 3 -4 188.94 197.61 44.90 o 0 3 -4 66.82 116.02 38.45 o 1 3 -4 335.54 408.64 55.02 o 2 3 -4 163.58 49.40 36.24 o 3 3 -4 281.19 315.09 50.95 o -7 4 -4 192.85 185.79 47.31 o -6 4 -4 386.68 414.34 58.58 o -5 4 -4 685.68 788.14 74.86 o -4 4 -4 786.65 805.90 73.57 o -3 4 -4 178.91 217.60 52.72 o -2 4 -4 182.20 182.09 43.10 o -1 4 -4 188.98 236.46 46.99 o 0 4 -4 34.80 7.11 31.98 o 1 4 -4 205.87 231.76 47.51 o 2 4 -4 11.88 -34.03 46.54 o 3 4 -4 124.32 90.25 40.72 o 4 4 -4 80.76 55.94 39.83 o -9 5 -4 6.84 -28.56 34.45 o -8 5 -4 44.74 17.67 34.91 o -7 5 -4 3.04 -9.85 42.45 o -6 5 -4 95.27 86.59 39.02 o -5 5 -4 269.89 245.53 49.33 o -4 5 -4 310.06 268.42 51.10 o -3 5 -4 26.89 45.51 64.73 o -2 5 -4 145.02 72.83 34.84 o -1 5 -4 27.05 19.00 33.49 o 0 5 -4 134.27 172.25 45.31 o 1 5 -4 104.08 55.07 40.07 o 2 5 -4 7.67 -5.14 35.82 o 3 5 -4 21.80 5.21 38.82 o 4 5 -4 86.07 33.12 53.28 o 5 5 -4 123.43 35.17 52.36 o -11 6 -4 55.82 14.53 51.49 o -10 6 -4 24.91 -12.86 87.10 o -9 6 -4 39.92 17.29 39.91 o -8 6 -4 263.47 314.18 63.94 o -7 6 -4 125.07 132.60 74.18 o -6 6 -4 37.79 113.38 43.62 o -5 6 -4 16.47 13.85 49.97 o -4 6 -4 10.49 4.63 32.93 o -3 6 -4 22.73 -8.77 33.26 o -2 6 -4 111.12 96.67 42.64 o -1 6 -4 231.62 225.63 71.57 o 0 6 -4 334.67 274.51 42.86 o 1 6 -4 55.76 52.74 40.92 o 2 6 -4 6.79 33.68 41.39 o 3 6 -4 105.59 40.92 49.32 o 4 6 -4 129.62 202.48 51.06 o 5 6 -4 376.83 292.01 76.98 o 6 6 -4 179.57 63.14 85.32 o -13 7 -4 16.67 5.11 81.27 o -12 7 -4 9.51 52.95 79.91 o -11 7 -4 2.15 57.79 62.10 o -10 7 -4 16.85 58.46 49.94 o -9 7 -4 143.66 108.43 59.57 o -8 7 -4 185.65 340.56 60.17 o -7 7 -4 89.10 102.41 45.94 o -6 7 -4 9.74 -22.03 33.32 o -5 7 -4 92.40 12.86 37.14 o -4 7 -4 260.87 276.53 53.48 o -3 7 -4 153.40 133.05 45.40 o -2 7 -4 365.14 484.84 74.87 o -1 7 -4 29.31 41.63 32.31 o 0 7 -4 113.95 54.85 32.51 o 1 7 -4 67.39 64.67 33.43 o 2 7 -4 29.34 18.75 47.83 o 3 7 -4 321.06 393.01 65.05 o 4 7 -4 440.47 377.04 111.45 o -13 8 -4 20.71 77.36 87.61 o -12 8 -4 26.32 243.91 110.89 o -11 8 -4 49.59 101.69 60.13 o -10 8 -4 110.69 164.30 63.12 o -9 8 -4 205.71 249.69 70.71 o -8 8 -4 160.69 140.95 58.69 o -7 8 -4 66.38 91.09 44.29 o -6 8 -4 77.42 58.57 41.21 o -5 8 -4 17.04 20.84 53.08 o -4 8 -4 338.49 450.95 62.02 o -3 8 -4 489.35 556.42 71.96 o -2 8 -4 693.58 787.34 73.35 o -1 8 -4 87.69 118.21 40.02 o 0 8 -4 37.42 43.05 47.59 o 1 8 -4 26.38 9.00 35.40 o 2 8 -4 234.58 233.55 68.15 o -13 9 -4 11.39 -69.48 69.48 o -12 9 -4 4.09 -70.82 70.98 o -11 9 -4 53.47 -19.51 56.55 o -10 9 -4 267.12 225.68 70.96 o -9 9 -4 201.98 142.15 113.56 o -8 9 -4 169.92 159.93 196.50 o -7 9 -4 42.89 -38.26 38.26 o -6 9 -4 58.91 141.16 51.96 o -5 9 -4 157.02 138.80 61.73 o -4 9 -4 381.70 441.03 65.49 o -3 9 -4 397.80 439.63 89.00 o -2 9 -4 461.59 330.35 56.91 o -1 9 -4 68.67 -38.20 38.20 o 0 9 -4 148.64 198.89 54.33 o 1 9 -4 96.08 110.98 56.66 o -13 10 -4 25.93 -76.23 87.91 o -12 10 -4 27.54 -62.28 76.76 o -11 10 -4 104.84 86.12 66.04 o -10 10 -4 213.76 201.13 92.52 o -9 10 -4 224.40 209.50 69.52 o -8 10 -4 147.64 153.31 166.32 o -7 10 -4 102.67 124.37 50.07 o -6 10 -4 44.86 -13.58 40.66 o -5 10 -4 288.20 358.01 65.25 o -4 10 -4 591.82 651.40 77.35 o -3 10 -4 270.99 186.37 54.79 o -2 10 -4 46.06 26.67 43.35 o -1 10 -4 1.81 -38.67 38.67 o 0 10 -4 109.22 101.25 118.85 o 1 10 -4 179.43 160.36 102.65 o -13 11 -4 50.38 261.03 132.40 o -12 11 -4 56.84 115.36 91.40 o -11 11 -4 101.83 182.43 70.90 o -10 11 -4 111.84 168.50 69.17 o -9 11 -4 176.36 161.37 65.80 o -8 11 -4 85.17 63.81 92.43 o -7 11 -4 82.68 42.89 77.88 o -6 11 -4 79.38 128.84 70.99 o -5 11 -4 170.05 107.18 78.58 o -4 11 -4 168.78 283.97 61.53 o -3 11 -4 3.96 -6.10 44.09 o -2 11 -4 38.59 20.99 54.05 o -1 11 -4 6.67 -46.64 46.64 o 0 11 -4 45.66 41.46 60.51 o 1 11 -4 31.16 -43.07 68.01 o -12 12 -4 24.52 -28.49 80.29 o -11 12 -4 65.23 133.27 107.88 o -10 12 -4 58.85 -79.33 79.33 o -9 12 -4 33.19 -30.48 77.88 o -8 12 -4 50.42 184.82 96.29 o -7 12 -4 149.46 141.56 102.50 o -6 12 -4 56.31 67.11 51.84 o -5 12 -4 4.47 -26.29 45.50 o -4 12 -4 5.03 67.22 57.30 o -3 12 -4 8.81 -36.05 51.97 o -2 12 -4 0.43 13.05 54.52 o -1 12 -4 90.01 -6.70 56.40 o 0 12 -4 37.06 106.58 87.59 o -11 13 -4 78.43 -5.78 85.57 o -10 13 -4 25.46 -56.70 72.69 o -9 13 -4 1.83 47.96 94.45 o -8 13 -4 115.09 362.41 135.63 o -7 13 -4 99.93 113.58 63.53 o -6 13 -4 23.98 2.50 59.98 o -5 13 -4 51.42 28.80 57.06 o -4 13 -4 3.27 -30.10 55.36 o -3 13 -4 22.87 -7.54 52.25 o -2 13 -4 70.85 62.66 120.80 o -7 14 -4 62.30 -1.41 83.28 o 0 0 -3 284.03 315.73 73.08 o -1 1 -3 572.77 583.81 74.33 o 0 1 -3 688.22 708.73 84.09 o 1 1 -3 1554.15 1472.10 142.04 o -3 2 -3 291.55 273.69 49.32 o -2 2 -3 830.06 902.82 46.34 o -1 2 -3 964.95 948.29 47.71 o 0 2 -3 1070.69 1044.22 74.53 o 1 2 -3 2304.68 2243.13 95.69 o 2 2 -3 346.19 334.11 70.64 o -5 3 -3 791.60 716.70 61.22 o -4 3 -3 17.47 -5.88 24.28 o -3 3 -3 899.37 834.38 56.77 o -2 3 -3 1532.22 1566.82 63.68 o -1 3 -3 898.37 1057.39 56.58 o 0 3 -3 291.32 351.75 37.60 o 1 3 -3 621.29 601.77 56.69 o 2 3 -3 442.02 429.17 48.66 o 3 3 -3 1874.93 1980.72 95.76 o -7 4 -3 1206.79 1199.90 96.43 o -6 4 -3 2078.88 2056.50 97.33 o -5 4 -3 417.35 420.84 40.35 o -4 4 -3 744.23 801.16 49.46 o -3 4 -3 151.50 132.80 27.51 o -2 4 -3 557.54 520.34 42.81 o -1 4 -3 143.62 165.46 36.73 o 0 4 -3 972.57 1043.76 70.08 o 1 4 -3 1725.68 1801.63 74.12 o 2 4 -3 1748.38 1807.27 117.51 o 3 4 -3 712.88 739.87 63.80 o 4 4 -3 152.77 115.60 37.61 o -9 5 -3 439.39 475.24 96.32 o -8 5 -3 130.39 129.27 38.26 o -7 5 -3 919.96 935.56 114.95 o -6 5 -3 1114.69 1226.84 114.53 o -5 5 -3 877.58 903.09 60.15 o -4 5 -3 790.34 797.32 61.28 o -3 5 -3 456.66 468.93 41.16 o -2 5 -3 762.23 813.44 93.18 o -1 5 -3 515.84 566.49 46.16 o 0 5 -3 1482.95 1794.66 128.99 o 1 5 -3 1860.80 1929.98 101.73 o 2 5 -3 628.10 581.91 49.17 o 3 5 -3 22.65 -23.10 26.33 o 4 5 -3 160.78 167.04 42.09 o 5 5 -3 344.13 398.91 99.22 o -11 6 -3 65.73 36.68 62.70 o -10 6 -3 233.11 255.91 94.41 o -9 6 -3 422.90 430.25 53.63 o -8 6 -3 17.47 8.53 24.29 o -7 6 -3 713.76 862.54 57.37 o -6 6 -3 789.09 826.35 56.27 o -5 6 -3 899.69 999.55 68.33 o -4 6 -3 1510.54 1666.23 73.25 o -3 6 -3 1637.95 1545.37 86.69 o -2 6 -3 442.48 494.08 45.21 o -1 6 -3 545.07 664.47 51.10 o 0 6 -3 1886.14 1908.82 87.09 o 1 6 -3 1114.90 1135.42 81.94 o 2 6 -3 660.34 710.40 54.99 o 3 6 -3 259.50 210.57 45.24 o 4 6 -3 254.44 363.54 129.33 o 5 6 -3 146.56 259.72 89.38 o 6 6 -3 174.61 191.46 82.96 o -13 7 -3 73.91 19.26 66.63 o -12 7 -3 143.40 204.03 88.69 o -11 7 -3 249.67 230.65 87.10 o -10 7 -3 401.03 490.18 131.07 o -9 7 -3 129.02 135.32 35.35 o -8 7 -3 468.31 525.58 53.03 o -7 7 -3 341.56 370.22 50.97 o -6 7 -3 435.90 442.62 54.46 o -5 7 -3 617.75 622.65 50.85 o -4 7 -3 1056.04 1012.45 61.43 o -3 7 -3 564.20 530.23 47.98 o -2 7 -3 297.97 306.73 40.85 o -1 7 -3 665.73 701.88 54.91 o 0 7 -3 396.46 477.65 47.67 o 1 7 -3 291.73 276.68 39.87 o 2 7 -3 408.16 297.60 42.79 o 3 7 -3 260.24 168.95 47.98 o 4 7 -3 43.87 -30.52 50.23 o 5 7 -3 114.29 113.03 76.10 o -13 8 -3 21.98 -56.35 56.35 o -12 8 -3 169.60 112.61 71.33 o -11 8 -3 685.13 527.53 117.96 o -10 8 -3 621.87 505.18 83.61 o -9 8 -3 217.59 165.92 39.91 o -8 8 -3 208.25 232.74 38.74 o -7 8 -3 499.66 492.28 70.90 o -6 8 -3 281.41 272.91 39.09 o -5 8 -3 122.47 129.73 33.84 o -4 8 -3 258.08 235.45 37.45 o -3 8 -3 504.19 463.47 48.77 o -2 8 -3 113.64 36.77 35.92 o -1 8 -3 71.07 30.87 25.36 o 0 8 -3 918.04 983.93 79.55 o 1 8 -3 908.45 915.09 95.49 o 2 8 -3 472.15 528.35 76.49 o 3 8 -3 170.80 49.73 62.70 o -14 9 -3 16.44 62.20 72.26 o -13 9 -3 93.48 110.56 77.13 o -12 9 -3 466.15 514.39 115.90 o -11 9 -3 608.64 580.91 257.84 o -10 9 -3 86.72 78.61 46.44 o -9 9 -3 33.31 103.41 38.79 o -8 9 -3 558.67 575.21 57.96 o -7 9 -3 334.65 371.92 45.50 o -6 9 -3 26.40 39.34 30.27 o -5 9 -3 137.75 156.07 36.02 o -4 9 -3 405.76 499.93 50.85 o -3 9 -3 755.18 802.22 74.74 o -2 9 -3 700.78 758.08 104.59 o -1 9 -3 293.10 185.77 46.59 o 0 9 -3 201.35 190.43 121.34 o 1 9 -3 581.67 608.67 158.62 o 2 9 -3 626.13 564.58 81.33 o 3 9 -3 600.63 905.58 150.53 o -15 10 -3 39.18 71.28 89.28 o -14 10 -3 4.81 -61.94 61.94 o -13 10 -3 56.63 -10.03 61.45 o -12 10 -3 234.11 123.06 56.08 o -11 10 -3 12.66 -13.95 85.58 o -10 10 -3 81.24 -6.63 44.75 o -9 10 -3 185.37 198.35 46.17 o -8 10 -3 302.09 210.23 46.12 o -7 10 -3 101.08 90.98 34.31 o -6 10 -3 243.27 219.57 40.66 o -5 10 -3 537.26 634.71 58.09 o -4 10 -3 855.81 944.11 81.55 o -3 10 -3 512.02 546.63 106.41 o -2 10 -3 592.39 482.33 75.98 o -1 10 -3 157.21 153.60 51.80 o 0 10 -3 85.90 77.62 86.00 o 1 10 -3 298.19 323.62 72.24 o 2 10 -3 168.86 221.40 88.23 o 3 10 -3 171.12 239.80 100.04 o -15 11 -3 20.48 -64.84 64.84 o -14 11 -3 18.08 -21.10 71.95 o -13 11 -3 70.35 19.36 48.70 o -12 11 -3 199.08 81.25 63.15 o -11 11 -3 283.78 241.14 79.37 o -10 11 -3 600.61 626.07 220.85 o -9 11 -3 475.77 590.71 87.20 o -8 11 -3 78.89 36.80 36.69 o -7 11 -3 19.05 36.83 43.13 o -6 11 -3 69.34 115.93 46.23 o -5 11 -3 499.26 494.26 82.55 o -4 11 -3 567.75 736.36 96.07 o -3 11 -3 791.41 974.83 130.26 o -2 11 -3 822.08 684.35 147.25 o -1 11 -3 39.95 28.20 53.05 o 0 11 -3 163.06 251.40 133.29 o 1 11 -3 230.85 212.42 88.87 o 2 11 -3 102.85 179.06 92.63 o 3 11 -3 203.64 171.27 94.53 o -15 12 -3 77.88 156.29 100.41 o -14 12 -3 9.74 -44.44 44.44 o -13 12 -3 108.77 166.22 117.38 o -12 12 -3 309.36 383.40 148.22 o -11 12 -3 652.95 913.17 113.60 o -10 12 -3 303.87 189.70 91.93 o -9 12 -3 149.43 138.57 205.82 o -8 12 -3 4.30 38.09 51.92 o -7 12 -3 0.96 75.24 55.88 o -6 12 -3 72.23 104.47 54.07 o -5 12 -3 282.14 485.39 145.96 o -4 12 -3 130.03 164.47 62.43 o -3 12 -3 534.97 529.09 86.27 o -2 12 -3 121.30 189.72 63.38 o -1 12 -3 26.86 25.66 67.80 o 0 12 -3 94.96 46.37 77.14 o 1 12 -3 115.34 94.68 82.65 o 2 12 -3 124.46 97.43 81.88 o 3 12 -3 59.06 76.50 86.83 o -14 13 -3 32.62 -33.82 53.41 o -13 13 -3 49.71 8.10 50.35 o -12 13 -3 358.55 496.72 93.32 o -11 13 -3 88.17 118.51 102.81 o -10 13 -3 105.99 141.02 64.70 o -9 13 -3 119.61 72.50 96.53 o -8 13 -3 47.21 93.10 60.66 o -7 13 -3 18.93 70.95 56.50 o -6 13 -3 78.30 81.96 60.45 o -5 13 -3 136.64 97.22 59.54 o -4 13 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