# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 259.33 _exptl_crystal_F_000 1140.00 _reflns_d_resolution_high 0.7699 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 12.7002 _cell_length_b 21.4474 _cell_length_c 9.1140 _cell_angle_alpha 90.000 _cell_angle_beta 95.842 _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 -3 1 -11 7.49 203.65 165.07 o 1 1 -11 3.75 22.39 154.26 o 3 1 -11 23.04 1.78 179.81 o 5 1 -11 23.88 -51.65 115.14 o 7 1 -11 37.65 -22.54 114.90 o -4 2 -11 15.41 -11.30 89.99 o -2 2 -11 61.53 8.82 81.38 o 0 2 -11 31.12 -15.42 192.19 o 2 2 -11 8.06 91.17 101.27 o 4 2 -11 108.15 539.54 153.57 o 6 2 -11 89.96 303.46 216.95 o -3 3 -11 12.29 92.45 95.18 o 1 3 -11 53.18 14.55 100.25 o 3 3 -11 10.65 208.62 336.94 o 5 3 -11 6.38 43.48 250.31 o 7 3 -11 3.49 5.67 148.46 o -4 4 -11 0.59 55.11 152.86 o -2 4 -11 2.01 54.54 91.95 o 0 4 -11 2.79 117.78 145.73 o 2 4 -11 17.59 -143.01 143.01 o 4 4 -11 24.48 177.50 136.21 o 6 4 -11 12.12 77.85 124.06 o -3 5 -11 52.12 -4.73 95.54 o 1 5 -11 80.30 19.86 211.02 o 3 5 -11 138.02 149.81 121.05 o 5 5 -11 95.33 362.19 192.10 o 0 6 -11 22.50 64.43 130.76 o 2 6 -11 30.37 149.46 158.36 o 4 6 -11 90.66 564.64 218.96 o 6 6 -11 66.47 252.56 170.39 o 1 7 -11 0.31 140.30 197.94 o 3 7 -11 7.23 -120.07 120.07 o 5 7 -11 16.38 11.77 183.47 o -2 8 -11 34.91 214.25 185.82 o 2 8 -11 245.33 672.28 176.20 o 4 8 -11 182.32 255.45 347.62 o -1 9 -11 62.28 564.80 258.20 o 1 9 -11 35.10 -169.43 204.83 o 3 9 -11 64.52 441.41 251.49 o 2 10 -11 40.73 69.32 183.47 o -6 0 -10 137.14 65.84 160.80 o -4 0 -10 119.28 122.86 127.14 o -2 0 -10 359.18 220.88 120.07 o 0 0 -10 427.29 407.67 113.31 o 2 0 -10 35.18 42.03 98.97 o 4 0 -10 563.89 530.96 220.97 o 6 0 -10 259.88 620.95 265.96 o 8 0 -10 308.28 533.23 192.54 o 10 0 -10 435.47 68.98 172.66 o -7 1 -10 3.34 -28.29 96.61 o -5 1 -10 48.50 369.30 275.68 o -3 1 -10 197.23 197.92 90.80 o -1 1 -10 25.38 58.17 62.54 o 1 1 -10 148.29 103.68 81.43 o 3 1 -10 15.57 -129.49 132.28 o 5 1 -10 74.93 -66.91 76.49 o 7 1 -10 272.14 317.35 147.96 o 9 1 -10 142.63 213.70 249.83 o -6 2 -10 30.61 30.63 95.70 o -4 2 -10 50.72 21.11 125.26 o -2 2 -10 100.04 264.85 150.38 o 0 2 -10 88.16 27.80 81.93 o 2 2 -10 31.48 -54.92 92.47 o 4 2 -10 171.94 -13.10 124.29 o 6 2 -10 61.38 266.13 197.25 o 8 2 -10 114.82 198.92 240.93 o 10 2 -10 89.98 50.23 153.56 o -7 3 -10 60.90 62.81 107.29 o -5 3 -10 104.02 209.24 219.35 o -3 3 -10 234.12 393.25 117.86 o -1 3 -10 371.76 400.82 79.89 o 1 3 -10 185.03 305.84 210.02 o 3 3 -10 241.82 487.66 184.56 o 5 3 -10 228.57 353.50 143.17 o 7 3 -10 379.81 352.74 308.21 o 9 3 -10 336.51 301.50 202.13 o -6 4 -10 12.26 0.18 124.17 o -4 4 -10 87.82 31.69 83.03 o -2 4 -10 118.02 308.50 88.33 o 0 4 -10 89.46 101.81 68.40 o 2 4 -10 127.02 147.21 99.86 o 4 4 -10 147.31 203.51 126.99 o 6 4 -10 82.59 -10.29 120.40 o 8 4 -10 129.00 127.35 152.77 o -5 5 -10 28.61 31.70 84.91 o -3 5 -10 70.28 100.40 84.84 o -1 5 -10 122.81 113.27 244.73 o 1 5 -10 190.38 394.09 296.26 o 3 5 -10 179.77 188.54 165.90 o 5 5 -10 191.58 435.18 150.15 o 7 5 -10 96.84 233.34 160.14 o 9 5 -10 83.20 140.48 150.09 o -6 6 -10 34.05 77.15 116.70 o -4 6 -10 159.57 260.49 261.16 o -2 6 -10 179.69 398.18 110.70 o 0 6 -10 376.40 359.36 101.08 o 2 6 -10 191.32 179.13 90.63 o 4 6 -10 127.71 437.37 120.64 o 6 6 -10 328.55 584.70 159.05 o 8 6 -10 240.79 662.46 232.74 o -5 7 -10 21.34 61.38 104.86 o -3 7 -10 83.08 30.69 92.62 o -1 7 -10 34.18 242.90 147.48 o 1 7 -10 46.62 275.33 110.78 o 3 7 -10 36.43 150.35 99.24 o 5 7 -10 156.19 -3.47 161.63 o 7 7 -10 77.05 179.84 229.38 o 9 7 -10 84.15 286.60 144.24 o -4 8 -10 38.35 29.63 117.37 o -2 8 -10 35.91 -9.24 113.71 o 0 8 -10 217.15 52.17 65.27 o 2 8 -10 87.06 -20.96 73.52 o 4 8 -10 81.40 278.28 193.63 o 6 8 -10 51.81 133.86 82.12 o 8 8 -10 52.86 214.60 138.59 o -5 9 -10 35.10 -54.94 132.11 o -3 9 -10 151.83 166.15 108.30 o -1 9 -10 122.72 -61.04 116.59 o 1 9 -10 130.10 68.20 134.33 o 3 9 -10 144.83 30.25 108.35 o 5 9 -10 111.66 455.89 225.33 o 7 9 -10 166.50 -15.35 139.52 o -4 10 -10 41.70 325.19 208.06 o -2 10 -10 28.68 28.97 86.17 o 0 10 -10 18.28 49.09 91.30 o 2 10 -10 37.75 155.35 106.58 o 4 10 -10 115.23 14.16 88.25 o 6 10 -10 58.78 -65.57 117.98 o -3 11 -10 9.86 158.76 99.54 o -1 11 -10 103.93 -15.19 99.54 o 1 11 -10 54.30 61.01 94.48 o 3 11 -10 58.59 31.65 145.45 o 5 11 -10 28.64 42.48 250.22 o 7 11 -10 85.78 87.00 123.32 o -2 12 -10 88.27 37.75 99.13 o 0 12 -10 11.83 -2.88 111.79 o 2 12 -10 19.65 217.05 175.49 o 4 12 -10 97.86 -97.58 188.79 o -1 13 -10 22.06 362.65 129.69 o 1 13 -10 60.99 174.75 177.80 o 3 13 -10 34.39 181.49 188.88 o 5 13 -10 33.70 -82.14 183.91 o 0 14 -10 20.52 54.76 146.32 o 2 14 -10 54.51 125.84 178.06 o 4 14 -10 20.46 270.80 231.87 o -9 1 -9 3.92 137.78 118.33 o -7 1 -9 40.74 -52.74 82.80 o -5 1 -9 69.98 246.16 100.85 o -3 1 -9 62.28 339.82 128.88 o -1 1 -9 96.66 90.03 94.02 o 1 1 -9 156.41 127.40 65.70 o 3 1 -9 9.39 126.53 82.14 o 5 1 -9 305.33 452.83 184.17 o 7 1 -9 403.30 276.45 205.36 o 9 1 -9 278.86 337.53 179.72 o 11 1 -9 207.09 404.76 381.89 o -8 2 -9 1.88 -17.17 100.89 o -6 2 -9 37.49 373.91 146.32 o -4 2 -9 12.50 50.84 61.77 o -2 2 -9 6.90 -45.07 51.72 o 0 2 -9 462.16 361.21 83.75 o 2 2 -9 31.31 -10.06 29.98 o 4 2 -9 166.67 267.98 103.12 o 6 2 -9 238.68 357.55 114.87 o 8 2 -9 345.36 335.69 142.30 o 10 2 -9 150.58 240.36 153.63 o -9 3 -9 2.32 -2.56 147.80 o -7 3 -9 10.44 -56.41 78.32 o -5 3 -9 21.06 -38.17 70.29 o -3 3 -9 6.75 91.40 48.06 o -1 3 -9 12.67 10.80 44.08 o 1 3 -9 119.42 209.33 75.67 o 3 3 -9 39.00 43.99 130.45 o 5 3 -9 129.65 111.23 101.93 o 7 3 -9 129.23 130.28 91.63 o 9 3 -9 27.98 151.64 140.04 o 11 3 -9 1.01 159.06 101.90 o -8 4 -9 40.44 259.89 257.46 o -6 4 -9 61.16 11.74 96.88 o -4 4 -9 38.40 65.74 53.66 o -2 4 -9 259.92 170.33 69.55 o 0 4 -9 188.13 134.25 82.59 o 2 4 -9 311.73 267.33 62.50 o 4 4 -9 75.88 -110.74 121.03 o 6 4 -9 281.97 397.70 122.10 o 8 4 -9 326.82 384.74 114.43 o 10 4 -9 343.54 414.79 187.37 o -7 5 -9 13.11 -78.11 91.60 o -5 5 -9 46.73 -36.11 102.46 o -3 5 -9 11.01 58.55 67.09 o -1 5 -9 179.00 310.52 62.79 o 1 5 -9 55.30 -25.50 78.34 o 3 5 -9 137.09 244.49 105.60 o 5 5 -9 175.53 368.12 109.33 o 7 5 -9 190.88 211.13 209.89 o 9 5 -9 80.29 185.28 133.50 o 11 5 -9 48.19 84.05 346.27 o -8 6 -9 14.96 444.72 214.86 o -6 6 -9 56.38 8.33 105.72 o -4 6 -9 12.47 70.83 69.87 o -2 6 -9 77.11 163.54 67.10 o 0 6 -9 150.49 143.00 62.97 o 2 6 -9 57.14 100.33 57.37 o 4 6 -9 34.73 17.09 166.86 o 6 6 -9 77.51 100.28 97.02 o 8 6 -9 91.52 32.35 118.56 o 10 6 -9 50.39 182.18 141.81 o -7 7 -9 43.57 51.55 128.55 o -5 7 -9 53.39 57.10 80.84 o -3 7 -9 129.79 115.26 230.38 o -1 7 -9 98.31 -3.50 49.64 o 1 7 -9 471.38 240.97 70.53 o 3 7 -9 509.11 605.23 129.95 o 5 7 -9 430.34 505.01 154.30 o 7 7 -9 258.82 395.00 132.62 o 9 7 -9 192.28 75.05 156.96 o 11 7 -9 63.08 -38.14 106.61 o -8 8 -9 14.52 228.26 263.95 o -6 8 -9 42.53 -43.05 104.12 o -4 8 -9 41.53 -63.66 63.66 o -2 8 -9 11.69 25.47 65.73 o 0 8 -9 231.81 274.53 89.09 o 2 8 -9 64.86 221.14 138.47 o 4 8 -9 10.75 35.40 84.06 o 6 8 -9 9.96 26.21 97.10 o 8 8 -9 21.35 190.18 433.47 o 10 8 -9 40.22 -109.04 112.79 o -7 9 -9 35.34 470.71 225.67 o -5 9 -9 16.38 142.57 112.14 o -3 9 -9 59.52 75.34 112.75 o -1 9 -9 45.27 122.75 65.91 o 1 9 -9 79.27 177.60 61.71 o 3 9 -9 151.56 287.06 92.47 o 5 9 -9 295.01 396.58 142.41 o 7 9 -9 42.34 118.22 191.10 o 9 9 -9 137.28 -41.42 124.19 o -6 10 -9 84.57 146.42 104.59 o -4 10 -9 160.15 114.02 202.09 o -2 10 -9 178.48 92.32 79.42 o 0 10 -9 256.38 350.97 71.44 o 2 10 -9 360.59 445.89 94.27 o 4 10 -9 413.75 506.99 133.85 o 6 10 -9 535.87 579.88 154.52 o 8 10 -9 431.36 125.91 241.20 o 10 10 -9 110.01 -153.12 153.12 o -7 11 -9 53.77 263.08 162.45 o -5 11 -9 15.72 110.65 310.87 o -3 11 -9 99.92 237.86 242.55 o -1 11 -9 21.06 -78.24 78.24 o 1 11 -9 23.22 -19.37 46.08 o 3 11 -9 140.95 202.87 85.18 o 5 11 -9 41.07 33.57 154.34 o 7 11 -9 10.01 156.04 240.32 o 9 11 -9 52.55 -77.43 191.14 o -6 12 -9 37.97 18.40 201.52 o -4 12 -9 32.47 219.64 107.12 o -2 12 -9 45.80 78.74 96.66 o 0 12 -9 82.56 -12.10 74.40 o 2 12 -9 107.58 390.54 117.56 o 4 12 -9 51.01 -28.01 84.78 o 6 12 -9 155.31 39.65 109.75 o 8 12 -9 66.96 41.79 112.42 o -5 13 -9 109.17 362.92 273.81 o -3 13 -9 105.55 175.36 148.85 o -1 13 -9 107.05 109.07 147.93 o 1 13 -9 131.01 20.30 117.23 o 3 13 -9 420.90 409.76 165.03 o 5 13 -9 243.57 476.07 141.75 o 7 13 -9 458.33 547.85 168.00 o -4 14 -9 29.11 121.42 97.98 o -2 14 -9 41.38 -59.47 149.20 o 0 14 -9 32.67 84.34 89.42 o 2 14 -9 104.09 152.91 195.55 o 4 14 -9 168.93 341.82 130.90 o 6 14 -9 57.95 169.17 168.91 o -3 15 -9 50.92 -102.93 102.93 o -1 15 -9 10.41 228.20 129.12 o 1 15 -9 85.81 46.67 74.36 o 3 15 -9 29.01 102.93 164.63 o 5 15 -9 183.43 508.44 184.52 o 7 15 -9 62.75 329.18 238.14 o -2 16 -9 92.34 357.53 163.63 o 0 16 -9 74.10 133.42 163.41 o 2 16 -9 159.96 298.91 199.03 o 4 16 -9 278.84 386.72 162.64 o 6 16 -9 234.29 360.49 276.69 o -1 17 -9 21.26 2085.32 1388.14 o 1 17 -9 87.03 201.00 196.64 o 3 17 -9 73.64 285.49 156.44 o 2 18 -9 9.85 -21.89 108.83 o -10 0 -8 20.31 118.59 129.40 o -8 0 -8 46.67 112.05 124.09 o -6 0 -8 86.96 185.39 150.42 o -4 0 -8 177.50 540.38 145.89 o -2 0 -8 731.86 881.01 132.78 o 0 0 -8 58.95 -3.91 79.18 o 2 0 -8 328.21 189.61 53.65 o 4 0 -8 575.38 351.85 165.59 o 6 0 -8 322.83 310.35 116.15 o 8 0 -8 238.56 594.27 243.46 o 10 0 -8 113.06 126.70 193.06 o 12 0 -8 280.98 17.09 195.50 o -9 1 -8 58.04 170.27 150.73 o -7 1 -8 221.56 370.05 111.39 o -5 1 -8 702.94 514.02 82.66 o -3 1 -8 202.17 112.67 70.28 o -1 1 -8 768.10 729.20 84.10 o 1 1 -8 1739.04 1613.18 110.24 o 3 1 -8 257.08 379.48 56.00 o 5 1 -8 2774.78 2692.83 276.33 o 7 1 -8 251.21 378.96 105.60 o 9 1 -8 1012.41 880.34 202.94 o 11 1 -8 295.29 793.35 157.16 o 13 1 -8 236.13 731.78 308.51 o -10 2 -8 66.64 12.99 89.28 o -8 2 -8 108.20 27.81 73.98 o -6 2 -8 189.55 121.29 72.05 o -4 2 -8 480.92 312.60 73.37 o -2 2 -8 817.85 872.05 84.04 o 0 2 -8 402.98 354.52 58.71 o 2 2 -8 1815.30 1813.12 112.41 o 4 2 -8 887.50 897.37 145.16 o 6 2 -8 1295.61 1253.55 246.30 o 8 2 -8 970.23 994.48 182.69 o 10 2 -8 290.84 417.91 133.89 o 12 2 -8 272.12 596.47 178.43 o -9 3 -8 14.92 81.76 79.14 o -7 3 -8 0.11 -16.81 83.14 o -5 3 -8 27.79 31.00 80.11 o -3 3 -8 81.92 107.28 54.41 o -1 3 -8 196.76 225.17 55.34 o 1 3 -8 14.26 19.07 50.91 o 3 3 -8 447.66 515.74 69.41 o 5 3 -8 163.25 81.81 176.49 o 7 3 -8 649.96 678.59 188.96 o 9 3 -8 386.54 396.94 123.67 o 11 3 -8 117.76 305.33 123.76 o 13 3 -8 109.67 611.42 181.71 o -10 4 -8 48.48 50.58 138.47 o -8 4 -8 18.96 23.38 79.35 o -6 4 -8 517.10 529.57 124.76 o -4 4 -8 332.62 225.95 72.21 o -2 4 -8 423.24 524.08 66.28 o 0 4 -8 1168.74 1140.06 89.85 o 2 4 -8 1705.65 2036.68 148.27 o 4 4 -8 1011.10 984.82 153.54 o 6 4 -8 1213.30 1008.33 161.14 o 8 4 -8 329.79 230.58 127.51 o 10 4 -8 176.90 502.53 224.89 o 12 4 -8 175.00 176.46 144.88 o -9 5 -8 111.76 274.48 247.17 o -7 5 -8 69.57 336.27 121.44 o -5 5 -8 85.79 327.60 217.26 o -3 5 -8 781.54 692.09 98.03 o -1 5 -8 1182.84 1227.09 95.15 o 1 5 -8 712.67 659.40 83.71 o 3 5 -8 1786.78 1828.77 139.77 o 5 5 -8 134.25 255.83 109.44 o 7 5 -8 595.44 460.46 135.20 o 9 5 -8 393.75 469.52 141.14 o 11 5 -8 352.99 173.69 160.03 o -10 6 -8 7.09 233.88 223.58 o -8 6 -8 18.90 19.93 156.39 o -6 6 -8 81.11 90.99 68.51 o -4 6 -8 26.93 -27.93 63.44 o -2 6 -8 50.34 104.46 52.38 o 0 6 -8 20.20 27.77 34.54 o 2 6 -8 1057.23 786.15 81.98 o 4 6 -8 5.53 36.10 96.97 o 6 6 -8 305.77 232.98 100.09 o 8 6 -8 115.37 42.48 180.85 o 10 6 -8 384.14 548.70 199.60 o 12 6 -8 100.43 459.14 178.76 o -9 7 -8 47.35 70.98 116.24 o -7 7 -8 58.53 189.50 69.51 o -5 7 -8 157.01 307.74 86.65 o -3 7 -8 442.52 354.21 80.57 o -1 7 -8 742.68 761.36 88.44 o 1 7 -8 1095.98 1209.09 100.48 o 3 7 -8 895.89 853.33 78.11 o 5 7 -8 301.12 369.68 99.68 o 7 7 -8 249.21 236.85 138.34 o 9 7 -8 364.74 406.98 140.99 o 11 7 -8 242.42 112.65 186.30 o -10 8 -8 26.95 523.03 245.64 o -8 8 -8 55.36 155.30 145.36 o -6 8 -8 49.72 2.32 55.77 o -4 8 -8 195.34 185.53 153.65 o -2 8 -8 583.70 426.42 117.94 o 0 8 -8 762.13 805.05 90.05 o 2 8 -8 663.66 587.02 74.22 o 4 8 -8 598.60 728.66 134.71 o 6 8 -8 387.46 510.31 123.65 o 8 8 -8 125.04 15.40 86.87 o 10 8 -8 33.01 -6.19 132.72 o 12 8 -8 118.46 -101.18 109.27 o -9 9 -8 14.58 -77.61 99.23 o -7 9 -8 8.96 169.48 119.99 o -5 9 -8 10.01 31.29 74.50 o -3 9 -8 26.80 156.23 55.73 o -1 9 -8 99.69 120.67 57.14 o 1 9 -8 37.49 4.02 57.35 o 3 9 -8 241.24 319.13 58.23 o 5 9 -8 74.44 185.80 74.84 o 7 9 -8 163.61 195.35 111.62 o 9 9 -8 305.22 390.65 153.27 o 11 9 -8 187.52 228.00 150.16 o -8 10 -8 55.90 335.72 163.06 o -6 10 -8 12.34 181.14 111.38 o -4 10 -8 114.55 -30.34 62.74 o -2 10 -8 127.21 29.71 131.19 o 0 10 -8 253.85 338.59 66.72 o 2 10 -8 738.62 765.58 86.67 o 4 10 -8 226.94 262.36 109.75 o 6 10 -8 168.35 171.72 111.89 o 8 10 -8 193.78 405.59 168.73 o 10 10 -8 336.22 278.04 154.72 o -9 11 -8 19.94 -98.19 153.21 o -7 11 -8 35.36 -73.34 96.97 o -5 11 -8 43.51 118.25 87.28 o -3 11 -8 72.82 245.71 99.03 o -1 11 -8 172.64 94.18 76.64 o 1 11 -8 34.00 80.84 94.24 o 3 11 -8 55.59 94.56 49.30 o 5 11 -8 423.72 346.18 85.47 o 7 11 -8 137.28 44.26 97.90 o 9 11 -8 87.40 123.27 344.22 o 11 11 -8 151.47 216.19 174.10 o -8 12 -8 16.95 173.22 149.68 o -6 12 -8 87.67 106.15 144.80 o -4 12 -8 19.23 -46.56 107.08 o -2 12 -8 125.43 208.80 149.02 o 0 12 -8 99.65 327.71 102.77 o 2 12 -8 57.27 156.72 54.33 o 4 12 -8 302.62 372.56 95.29 o 6 12 -8 250.24 416.24 172.26 o 8 12 -8 192.00 191.63 139.97 o 10 12 -8 197.38 228.05 246.25 o -7 13 -8 39.54 212.16 134.42 o -5 13 -8 57.60 131.42 182.60 o -3 13 -8 23.13 418.70 183.43 o -1 13 -8 134.74 124.17 137.78 o 1 13 -8 123.25 237.27 104.00 o 3 13 -8 249.71 278.02 63.05 o 5 13 -8 266.74 1131.03 676.52 o 7 13 -8 129.05 295.74 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