# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 12065 in P3(2)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 288.78 _exptl_crystal_F_000 1233.00 _reflns_d_resolution_high 0.8109 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' _cell_length_a 10.3524 _cell_length_b 10.3524 _cell_length_c 26.1404 _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 -1 1 -32 39.44 84.63 65.53 o 0 1 -32 74.27 52.12 58.83 o -1 1 -31 28.92 23.94 37.17 o 0 1 -31 13.54 -3.61 31.52 o 1 1 -31 32.87 72.76 59.86 o -3 2 -31 16.79 21.67 50.05 o -2 2 -31 22.93 38.20 32.96 o -1 2 -31 39.15 41.45 41.41 o 0 2 -31 106.22 45.10 41.16 o 1 2 -31 208.62 148.10 89.79 o -3 3 -31 100.37 100.74 53.80 o -2 3 -31 28.25 33.64 32.88 o -1 3 -31 78.25 108.51 52.91 o 0 3 -31 7.62 6.19 49.54 o 0 0 -30 373.76 462.87 133.65 o -1 1 -30 117.97 116.67 77.66 o 0 1 -30 453.51 387.97 82.82 o 1 1 -30 936.03 718.82 173.38 o -3 2 -30 530.07 379.28 129.52 o -2 2 -30 976.70 1629.35 883.17 o 0 2 -30 83.95 107.66 58.57 o 1 2 -30 245.95 207.44 98.04 o 2 2 -30 560.12 524.32 162.80 o -4 3 -30 279.24 222.92 107.33 o -3 3 -30 597.51 541.08 351.41 o -2 3 -30 267.90 350.68 124.10 o -1 3 -30 214.61 281.13 74.82 o 0 3 -30 228.75 131.07 85.14 o 1 3 -30 50.81 -6.71 44.38 o -4 4 -30 7.15 -9.97 28.99 o -3 4 -30 135.70 171.71 60.96 o -2 4 -30 327.25 432.72 161.51 o -1 4 -30 6.22 26.56 44.63 o 0 4 -30 198.11 170.20 99.59 o -1 1 -29 10.44 -5.55 29.59 o 0 1 -29 19.15 20.92 37.21 o 1 1 -29 200.08 160.48 80.50 o -3 2 -29 19.30 31.48 44.38 o -2 2 -29 124.48 120.90 49.32 o -1 2 -29 136.12 93.98 45.66 o 0 2 -29 107.54 83.08 59.86 o 1 2 -29 44.07 33.54 51.09 o 2 2 -29 113.69 122.10 56.50 o -5 3 -29 37.20 34.57 54.18 o -4 3 -29 46.09 17.54 58.83 o -3 3 -29 117.33 71.45 42.51 o -2 3 -29 35.78 9.08 40.77 o -1 3 -29 35.79 78.95 59.34 o 0 3 -29 17.62 8.77 45.41 o 1 3 -29 25.79 21.88 43.05 o 2 3 -29 123.79 61.14 47.07 o -5 4 -29 61.72 71.73 74.31 o -4 4 -29 121.10 93.92 57.28 o -3 4 -29 51.66 118.02 78.44 o -2 4 -29 64.61 79.71 54.73 o -1 4 -29 33.68 46.89 43.71 o 0 4 -29 18.82 41.54 35.11 o 1 4 -29 243.25 272.41 85.26 o -4 5 -29 25.74 40.08 42.05 o -3 5 -29 137.18 95.36 51.48 o -2 5 -29 73.87 101.12 59.86 o -1 5 -29 227.04 219.16 76.17 o -1 1 -28 127.60 151.91 45.16 o 0 1 -28 61.32 52.76 33.83 o 1 1 -28 53.56 75.39 38.91 o -3 2 -28 233.65 212.80 61.20 o -2 2 -28 215.69 114.81 45.97 o -1 2 -28 130.75 59.86 56.76 o 0 2 -28 73.35 96.50 63.99 o 1 2 -28 357.53 246.41 98.56 o 2 2 -28 54.97 84.79 43.93 o -5 3 -28 180.08 182.67 101.14 o -4 3 -28 10.10 25.80 52.12 o -3 3 -28 108.63 80.25 45.79 o -2 3 -28 181.33 244.49 138.55 o -1 3 -28 351.37 328.19 110.94 o 0 3 -28 61.28 58.83 60.89 o 1 3 -28 17.19 39.73 32.91 o 2 3 -28 131.98 123.49 61.79 o 3 3 -28 36.10 4.46 44.01 o -6 4 -28 21.46 46.44 84.63 o -5 4 -28 67.56 27.35 51.60 o -4 4 -28 50.07 85.09 41.39 o -3 4 -28 15.81 39.55 35.34 o -2 4 -28 31.46 22.97 32.38 o -1 4 -28 32.31 40.11 41.13 o 0 4 -28 41.93 48.76 39.75 o 1 4 -28 23.08 47.95 47.33 o 2 4 -28 286.96 251.12 82.63 o -5 5 -28 20.00 -0.52 38.19 o -4 5 -28 72.53 58.00 40.24 o -3 5 -28 78.01 66.55 45.16 o -2 5 -28 136.31 153.72 90.56 o -1 5 -28 45.14 36.80 37.54 o 0 5 -28 191.94 151.86 50.92 o -4 6 -28 37.89 45.49 42.04 o -3 6 -28 24.14 -1.42 32.72 o -2 6 -28 170.45 128.98 51.45 o 0 0 -27 407.01 365.86 118.68 o -1 1 -27 564.46 626.11 83.41 o 0 1 -27 1061.52 996.04 136.98 o 1 1 -27 483.79 555.37 76.10 o -3 2 -27 312.10 423.13 69.22 o -2 2 -27 967.01 563.50 149.13 o -1 2 -27 809.08 619.23 146.03 o 0 2 -27 965.89 950.00 185.77 o 1 2 -27 1143.24 1353.01 228.60 o 2 2 -27 46.00 120.75 71.21 o -5 3 -27 180.38 139.84 84.63 o -4 3 -27 618.73 488.88 90.11 o -3 3 -27 20.39 20.30 39.17 o -2 3 -27 702.04 709.21 135.46 o 0 3 -27 438.54 475.02 141.91 o 1 3 -27 70.45 90.70 61.66 o 2 3 -27 459.81 478.74 99.69 o 3 3 -27 74.49 104.24 55.47 o -6 4 -27 403.58 447.91 146.03 o -5 4 -27 83.53 48.65 33.31 o -4 4 -27 135.51 189.65 63.99 o -3 4 -27 951.88 1271.48 212.60 o -2 4 -27 148.99 111.01 62.18 o -1 4 -27 109.17 148.35 40.92 o 0 4 -27 409.75 520.76 97.62 o 1 4 -27 319.39 276.75 75.30 o 2 4 -27 190.85 201.57 72.50 o -6 5 -27 53.10 97.53 59.34 o -5 5 -27 516.28 669.52 109.91 o -4 5 -27 59.01 63.35 42.78 o -3 5 -27 357.98 326.79 73.91 o -2 5 -27 419.01 288.41 71.78 o -1 5 -27 128.71 104.87 41.86 o 0 5 -27 169.55 131.88 50.44 o 1 5 -27 514.73 532.40 89.14 o -6 6 -27 7.06 -6.71 35.61 o -5 6 -27 92.32 119.91 62.95 o -4 6 -27 506.86 485.42 242.27 o -3 6 -27 83.13 92.10 47.18 o -2 6 -27 238.11 291.80 63.67 o -1 6 -27 339.20 327.72 71.68 o 0 6 -27 68.82 50.25 42.41 o -1 1 -26 268.85 308.35 59.41 o 0 1 -26 200.45 188.64 48.82 o 1 1 -26 103.22 76.29 43.05 o -3 2 -26 105.85 98.59 41.10 o -2 2 -26 48.85 37.44 34.75 o -1 2 -26 109.99 72.76 65.02 o 0 2 -26 216.73 274.01 105.27 o 1 2 -26 203.95 161.09 69.40 o 2 2 -26 34.04 212.08 100.11 o -5 3 -26 90.53 108.36 78.44 o -4 3 -26 84.45 115.39 50.51 o -3 3 -26 290.15 289.03 69.24 o -2 3 -26 78.43 116.84 113.01 o -1 3 -26 72.64 97.53 67.08 o 0 3 -26 92.03 18.98 47.22 o 1 3 -26 90.87 115.61 58.35 o 2 3 -26 190.78 247.88 74.48 o 3 3 -26 75.37 92.88 58.31 o -7 4 -26 35.47 45.93 46.44 o -6 4 -26 53.95 1.03 36.64 o -5 4 -26 147.04 45.93 47.47 o -4 4 -26 207.18 186.03 57.13 o -3 4 -26 89.89 64.65 44.62 o -2 4 -26 12.81 -2.65 38.70 o -1 4 -26 40.67 37.54 32.76 o 0 4 -26 198.07 147.87 57.08 o 1 4 -26 102.72 140.90 57.83 o 2 4 -26 42.53 26.55 33.58 o 3 4 -26 378.54 314.63 88.50 o -7 5 -26 116.36 129.01 75.34 o -6 5 -26 195.16 438.10 109.40 o -5 5 -26 374.09 397.08 85.40 o -4 5 -26 193.17 242.68 63.66 o -3 5 -26 35.50 18.60 38.26 o -2 5 -26 401.28 1882.78 1388.94 o -1 5 -26 365.89 268.17 58.19 o 0 5 -26 134.53 143.76 46.00 o 1 5 -26 113.84 83.94 34.96 o 2 5 -26 67.95 76.45 38.84 o -6 6 -26 87.07 101.39 39.71 o -5 6 -26 145.58 173.65 60.63 o -4 6 -26 112.98 145.81 50.70 o -3 6 -26 97.53 138.02 44.36 o -2 6 -26 107.95 85.06 38.03 o -1 6 -26 481.17 503.98 83.29 o 0 6 -26 198.27 168.53 48.23 o -5 7 -26 132.78 106.85 48.02 o -4 7 -26 103.23 131.84 60.89 o -3 7 -26 331.87 321.06 68.94 o -2 7 -26 221.76 158.04 51.96 o -1 1 -25 202.73 195.32 47.27 o 0 1 -25 100.32 89.85 38.34 o 1 1 -25 132.74 174.78 60.02 o -3 2 -25 143.97 202.00 50.07 o -2 2 -25 186.61 195.06 81.02 o -1 2 -25 40.06 51.60 62.95 o 0 2 -25 382.23 500.71 138.04 o 1 2 -25 524.08 513.34 95.71 o 2 2 -25 395.19 421.07 124.88 o -5 3 -25 454.79 502.60 145.52 o -4 3 -25 189.95 154.42 44.15 o -3 3 -25 50.75 66.96 47.47 o -2 3 -25 238.59 311.30 96.24 o -1 3 -25 487.85 439.14 86.03 o 0 3 -25 505.89 538.26 97.70 o 1 3 -25 557.78 558.17 101.24 o 2 3 -25 102.47 81.43 47.96 o 3 3 -25 482.11 306.52 107.33 o -7 4 -25 140.67 141.39 74.82 o -6 4 -25 153.71 105.78 59.86 o -5 4 -25 214.73 249.75 82.05 o -4 4 -25 118.16 167.64 53.99 o -3 4 -25 173.39 161.11 58.33 o -2 4 -25 234.13 233.07 53.39 o -1 4 -25 252.37 299.58 61.06 o 0 4 -25 18.49 39.52 41.62 o 1 4 -25 34.90 17.37 33.18 o 2 4 -25 172.72 166.29 49.59 o 3 4 -25 33.17 -1.92 42.28 o 4 4 -25 261.99 263.82 70.09 o -7 5 -25 461.25 399.40 124.88 o -6 5 -25 145.74 101.66 47.99 o -5 5 -25 114.40 165.36 50.20 o -4 5 -25 257.92 258.78 64.54 o -3 5 -25 244.19 296.51 68.76 o -2 5 -25 156.34 129.68 41.17 o -1 5 -25 12.31 43.08 31.75 o 0 5 -25 498.02 507.60 84.51 o 1 5 -25 32.64 16.09 25.65 o 2 5 -25 61.23 22.79 30.55 o -7 6 -25 110.45 126.94 66.57 o -6 6 -25 477.38 524.85 99.85 o -5 6 -25 192.91 192.79 54.19 o -4 6 -25 43.82 61.66 39.81 o -3 6 -25 240.82 248.21 54.48 o -2 6 -25 283.12 319.87 62.14 o -1 6 -25 25.55 57.45 36.20 o 0 6 -25 13.14 -7.80 30.89 o 1 6 -25 111.62 80.16 32.56 o -6 7 -25 72.28 57.24 41.27 o -5 7 -25 328.52 287.25 86.43 o -4 7 -25 133.80 136.47 41.27 o -3 7 -25 27.27 28.09 28.65 o -2 7 -25 46.72 82.31 45.31 o -1 7 -25 118.20 48.03 31.95 o -4 8 -25 106.09 98.42 44.16 o 0 0 -24 316.70 274.52 100.11 o -1 1 -24 1516.75 1518.07 146.13 o 0 1 -24 188.08 174.23 61.01 o 1 1 -24 392.39 441.90 83.19 o -3 2 -24 1597.71 1881.22 160.24 o -2 2 -24 668.83 686.64 97.99 o -1 2 -24 379.52 486.19 82.44 o 0 2 -24 1356.87 1362.80 155.20 o 1 2 -24 390.98 478.15 83.88 o 2 2 -24 346.79 343.60 75.14 o -5 3 -24 1216.50 1202.85 218.28 o -4 3 -24 271.55 341.92 70.25 o -3 3 -24 258.19 354.67 70.52 o -2 3 -24 1510.40 1394.20 145.36 o -1 3 -24 407.16 420.02 81.55 o 0 3 -24 78.90 63.80 42.65 o 2 3 -24 390.58 344.82 82.94 o 3 3 -24 169.65 223.95 87.21 o -7 4 -24 257.76 213.63 87.72 o -6 4 -24 81.97 92.37 61.41 o -5 4 -24 499.90 551.26 87.13 o -4 4 -24 1091.63 1134.44 129.23 o -3 4 -24 321.67 331.68 76.95 o -2 4 -24 458.95 435.01 68.65 o -1 4 -24 1154.70 1132.70 114.35 o 0 4 -24 108.93 144.12 55.51 o 1 4 -24 261.53 272.95 73.69 o 2 4 -24 435.57 413.94 139.33 o 3 4 -24 146.55 143.30 61.46 o 4 4 -24 129.87 136.26 59.29 o -8 5 -24 35.54 23.22 50.05 o -7 5 -24 171.32 90.30 68.11 o -5 5 -24 514.87 630.88 92.93 o -4 5 -24 829.79 941.74 172.87 o -3 5 -24 1003.67 1116.30 105.30 o -2 5 -24 329.44 237.57 53.11 o -1 5 -24 260.24 240.12 55.71 o 0 5 -24 915.09 1136.41 147.05 o 1 5 -24 158.35 162.80 45.64 o 2 5 -24 13.55 20.18 32.09 o 3 5 -24 189.05 157.07 60.77 o -8 6 -24 218.20 212.60 79.98 o -7 6 -24 201.61 150.68 62.44 o -6 6 -24 115.13 145.70 49.28 o -5 6 -24 604.66 572.17 149.39 o -4 6 -24 225.58 245.64 52.22 o -3 6 -24 160.63 167.03 43.96 o -2 6 -24 301.70 301.95 59.98 o -1 6 -24 261.20 277.72 62.94 o 0 6 -24 354.56 293.07 62.20 o 1 6 -24 109.05 112.14 37.76 o 2 6 -24 35.43 13.31 25.82 o -7 7 -24 248.28 254.14 62.28 o -6 7 -24 61.48 77.74 40.69 o -5 7 -24 31.44 2.65 29.29 o -4 7 -24 316.53 331.76 59.57 o -3 7 -24 146.64 162.94 47.22 o -2 7 -24 48.87 25.78 31.31 o -1 7 -24 185.94 144.09 45.86 o 0 7 -24 121.35 141.00 39.75 o -6 8 -24 53.06 99.71 49.02 o -5 8 -24 9.34 29.37 31.46 o -4 8 -24 142.60 164.06 49.13 o -3 8 -24 108.92 111.83 44.61 o -2 8 -24 36.55 49.63 34.49 o -1 1 -23 43.65 39.04 31.40 o 0 1 -23 119.33 130.72 38.87 o 1 1 -23 203.35 179.71 55.39 o -3 2 -23 269.53 319.41 56.85 o -2 2 -23 4.17 -5.95 30.21 o -1 2 -23 80.39 143.02 37.60 o 0 2 -23 346.17 318.15 55.86 o 1 2 -23 374.07 471.26 76.84 o 2 2 -23 329.42 355.59 72.43 o -5 3 -23 1501.97 1388.80 150.16 o -4 3 -23 370.68 515.56 80.44 o -3 3 -23 38.93 47.49 37.13 o -2 3 -23 1001.65 888.40 90.17 o -1 3 -23 239.04 198.77 56.72 o 0 3 -23 388.02 384.30 83.13 o 1 3 -23 254.06 320.88 79.62 o 2 3 -23 119.70 74.82 68.63 o 3 3 -23 36.33 -6.71 50.05 o -7 4 -23 418.65 477.32 140.36 o -6 4 -23 201.69 157.37 105.78 o -5 4 -23 257.43 301.55 65.49 o -4 4 -23 166.23 289.73 82.05 o -3 4 -23 134.85 132.10 52.16 o -2 4 -23 405.86 437.51 68.19 o -1 4 -23 213.90 195.98 74.78 o 0 4 -23 2.43 37.45 46.24 o 1 4 -23 142.60 124.31 56.80 o 2 4 -23 179.05 195.52 63.47 o 3 4 -23 137.02 87.06 69.15 o 4 4 -23 49.10 97.01 58.83 o -8 5 -23 202.36 123.85 76.37 o -7 5 -23 1.96 16.00 39.22 o -6 5 -23 245.47 249.33 58.42 o -5 5 -23 30.02 86.74 39.75 o -4 5 -23 186.41 154.67 55.84 o -3 5 -23 831.08 882.90 95.17 o -2 5 -23 568.55 556.08 77.68 o -1 5 -23 376.71 355.03 64.56 o 0 5 -23 231.39 233.34 54.31 o 1 5 -23 129.51 172.45 47.62 o 2 5 -23 40.62 5.20 25.66 o 3 5 -23 189.13 127.76 61.19 o -7 6 -23 108.65 152.23 62.44 o -6 6 -23 44.77 23.85 30.45 o -5 6 -23 107.43 71.96 37.31 o -4 6 -23 241.09 278.54 61.33 o -3 6 -23 146.75 110.03 39.36 o -2 6 -23 448.43 396.08 67.22 o -1 6 -23 468.25 456.70 76.17 o 0 6 -23 6.84 26.71 28.83 o 1 6 -23 126.04 90.68 33.95 o 2 6 -23 167.97 190.54 48.42 o -8 7 -23 253.09 252.33 80.50 o -7 7 -23 239.27 297.28 64.53 o -6 7 -23 57.80 51.14 36.38 o -5 7 -23 14.27 11.15 24.80 o -4 7 -23 284.28 362.43 60.84 o -3 7 -23 199.09 196.58 51.03 o -2 7 -23 18.86 10.74 29.34 o -1 7 -23 231.70 182.86 83.51 o 0 7 -23 53.13 96.73 35.75 o 1 7 -23 27.91 -4.13 26.95 o -7 8 -23 90.89 64.41 37.79 o -6 8 -23 200.09 159.60 92.11 o -5 8 -23 173.50 164.43 43.91 o -4 8 -23 66.06 60.55 35.47 o -3 8 -23 208.36 218.65 55.17 o -2 8 -23 163.10 159.23 47.43 o -1 8 -23 14.69 16.69 26.09 o -1 1 -22 74.36 69.64 43.31 o 0 1 -22 26.30 67.36 39.58 o 1 1 -22 65.99 75.45 41.75 o -3 2 -22 13.75 20.34 31.48 o -2 2 -22 132.96 361.73 109.40 o -1 2 -22 210.30 245.95 43.43 o 0 2 -22 101.22 143.02 39.26 o 1 2 -22 146.10 161.72 41.97 o 2 2 -22 312.58 466.70 80.69 o -5 3 -22 788.62 700.28 165.13 o -4 3 -22 300.60 307.68 62.56 o -3 3 -22 971.71 970.25 112.48 o -2 3 -22 49.55 56.65 33.17 o -1 3 -22 90.48 74.19 41.84 o 0 3 -22 719.98 695.84 233.24 o 1 3 -22 71.48 113.48 59.44 o 2 3 -22 187.51 269.36 93.92 o 3 3 -22 154.23 118.68 68.63 o -7 4 -22 316.24 270.40 106.30 o -6 4 -22 742.60 665.15 116.62 o -5 4 -22 710.96 802.88 98.19 o -4 4 -22 331.69 356.65 74.61 o -3 4 -22 202.32 209.78 45.09 o -2 4 -22 736.97 773.66 87.54 o -1 4 -22 267.61 295.66 62.08 o 0 4 -22 59.61 81.86 51.35 o 1 4 -22 227.13 311.62 80.64 o 2 4 -22 73.78 34.00 42.51 o 3 4 -22 328.26 279.92 74.73 o 4 4 -22 99.84 31.48 51.09 o -9 5 -22 36.22 80.50 55.73 o -8 5 -22 351.08 192.48 83.08 o -7 5 -22 201.26 155.32 59.34 o -6 5 -22 283.95 324.81 62.03 o -5 5 -22 1243.42 1418.03 197.64 o -4 5 -22 936.16 854.20 93.24 o -3 5 -22 531.62 574.71 76.83 o -2 5 -22 536.28 466.14 70.92 o -1 5 -22 367.68 386.09 70.24 o 0 5 -22 169.43 153.57 52.74 o 1 5 -22 565.39 471.23 74.90 o 2 5 -22 125.88 126.67 43.11 o 3 5 -22 20.35 46.81 43.20 o 4 5 -22 179.96 125.33 53.90 o -9 6 -22 173.16 138.81 76.89 o -8 6 -22 93.82 130.04 57.28 o -7 6 -22 476.55 513.96 111.46 o -6 6 -22 220.78 145.76 45.98 o -5 6 -22 553.40 484.60 84.62 o -4 6 -22 369.40 408.31 63.34 o -3 6 -22 275.06 242.28 51.88 o -2 6 -22 51.62 22.81 27.40 o -1 6 -22 596.19 586.36 83.24 o 0 6 -22 574.50 509.51 114.04 o 1 6 -22 25.42 38.72 32.09 o 2 6 -22 146.92 139.59 42.21 o 3 6 -22 137.38 153.19 41.39 o -8 7 -22 207.75 168.22 68.11 o -7 7 -22 65.05 73.08 36.18 o -6 7 -22 415.22 413.03 78.69 o -5 7 -22 282.10 306.57 53.91 o -4 7 -22 100.98 144.08 41.83 o -3 7 -22 216.97 193.13 47.63 o -2 7 -22 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