data_4324017 _exptl_crystal_F_000 544.00 _cod_data_source_file ic9607898.hkl _cod_data_source_block pat3c #BEGIN Tags that were not found in dictionaries: _shelx_title ' pat3 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.27 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 0 1260.65 1257.02 28.25 o 2 0 0 5411.73 6791.50 99.89 o 3 0 0 504.43 467.49 18.84 o 4 0 0 518.28 483.70 20.22 o 5 0 0 2236.37 2164.51 46.93 o 6 0 0 431.42 440.93 24.55 o 7 0 0 20.55 39.68 20.84 o 8 0 0 1.69 18.84 21.61 o 9 0 0 23.88 58.82 23.00 o 10 0 0 15.66 -19.92 27.48 o -10 1 0 0.11 31.96 26.40 o -9 1 0 1.54 -15.75 21.31 o -8 1 0 127.00 123.05 24.39 o -7 1 0 1.30 -21.92 18.84 o -6 1 0 249.65 276.66 21.31 o -5 1 0 87.44 106.99 17.29 o -4 1 0 98.70 123.36 14.82 o -3 1 0 3767.16 4404.06 74.88 o -2 1 0 2254.65 3221.29 55.58 o -1 1 0 3748.45 4907.21 62.37 o 0 1 0 4046.24 3791.15 51.49 o 1 1 0 0.54 39.21 11.73 o 2 1 0 23491.60 25793.82 203.79 o 3 1 0 1341.75 1535.23 35.51 o 4 1 0 1987.15 2317.51 46.01 o 5 1 0 393.12 404.50 23.78 o 6 1 0 3.73 -2.01 18.06 o 7 1 0 66.80 49.56 23.00 o 8 1 0 35.25 -1.85 21.77 o 9 1 0 21.62 2.01 24.08 o -10 2 0 3.47 -28.10 23.16 o -9 2 0 2.05 -9.57 21.31 o -8 2 0 2.26 -10.19 21.00 o -7 2 0 38.37 38.29 19.30 o -6 2 0 290.29 301.83 23.16 o -5 2 0 24.69 14.05 14.98 o -4 2 0 37.54 30.26 13.59 o -3 2 0 1383.47 1670.16 36.13 o -2 2 0 470.83 588.99 21.15 o -1 2 0 7756.43 8253.40 96.96 o 0 2 0 149.76 140.91 10.26 o 1 2 0 12147.03 12286.31 137.71 o 2 2 0 361.59 386.43 20.38 o 3 2 0 5260.74 5572.15 96.96 o 4 2 0 3030.17 2926.57 59.13 o 5 2 0 668.04 698.45 27.94 o 6 2 0 259.10 250.88 25.78 o 7 2 0 220.81 228.80 25.94 o 8 2 0 4.57 24.55 22.54 o 9 2 0 15.76 39.52 25.78 o -10 3 0 7.77 -20.07 22.23 o -9 3 0 31.17 23.00 22.08 o -8 3 0 158.27 159.79 24.24 o -7 3 0 45.96 5.25 20.07 o -6 3 0 545.42 540.20 26.25 o -5 3 0 458.74 498.21 22.23 o -4 3 0 262.19 299.20 17.75 o -3 3 0 946.16 1032.70 27.64 o -2 3 0 60.94 83.99 13.74 o -1 3 0 1713.74 1666.92 39.99 o 0 3 0 216.21 150.99 17.45 o 1 3 0 5048.86 5093.86 90.47 o 2 3 0 75.32 61.45 15.90 o 3 3 0 1862.06 2064.31 49.10 o 4 3 0 464.72 527.23 26.25 o 5 3 0 384.42 433.21 26.09 o 6 3 0 198.10 201.94 25.94 o 7 3 0 87.02 44.15 22.54 o 8 3 0 8.88 30.11 24.70 o 9 3 0 24.06 -18.68 25.32 o -10 4 0 28.57 -13.28 22.85 o -9 4 0 55.32 48.01 22.23 o -8 4 0 9.72 -22.23 19.61 o -7 4 0 272.12 302.45 26.40 o -6 4 0 418.81 465.48 24.24 o -5 4 0 53.28 67.62 16.21 o -4 4 0 2170.21 2180.26 43.54 o -3 4 0 8.12 -8.80 13.59 o -2 4 0 619.84 525.38 21.46 o -1 4 0 3483.06 3589.35 70.86 o 0 4 0 163.57 165.35 15.44 o 1 4 0 3969.84 3660.84 72.72 o 2 4 0 500.18 465.63 21.92 o 3 4 0 820.93 882.63 31.03 o 4 4 0 0.07 -37.52 18.06 o 5 4 0 15.11 -9.57 20.53 o 6 4 0 111.73 108.84 26.86 o 7 4 0 50.96 44.62 21.92 o 8 4 0 51.37 46.47 27.79 o -10 5 0 4.00 -25.78 23.78 o -9 5 0 14.16 39.21 21.46 o -8 5 0 119.23 98.34 23.16 o -7 5 0 707.07 665.26 32.11 o -6 5 0 0.92 -23.93 17.29 o -5 5 0 683.72 740.60 27.33 o -4 5 0 577.06 561.66 22.08 o -3 5 0 436.96 482.46 20.53 o -2 5 0 3855.53 4065.64 70.56 o -1 5 0 377.49 336.56 18.06 o 0 5 0 2656.23 2680.63 59.59 o 1 5 0 1169.83 1190.17 35.05 o 2 5 0 261.83 245.01 19.61 o 3 5 0 712.56 641.02 29.64 o 4 5 0 9.58 15.75 19.45 o 5 5 0 41.29 38.91 25.17 o 6 5 0 1.58 -42.15 22.08 o 7 5 0 12.17 34.58 25.01 o 8 5 0 12.13 7.10 26.55 o -10 6 0 58.06 73.03 25.32 o -9 6 0 14.62 2.01 21.77 o -8 6 0 39.55 36.28 22.54 o -7 6 0 28.92 17.75 21.00 o -6 6 0 38.06 15.44 19.14 o -5 6 0 2193.57 2089.48 46.16 o -4 6 0 59.30 32.11 16.83 o -3 6 0 1517.72 1404.62 36.74 o -2 6 0 229.59 195.30 17.75 o -1 6 0 118.22 125.98 16.52 o 0 6 0 2187.01 2168.99 50.64 o 1 6 0 95.01 81.21 17.45 o 2 6 0 2549.54 2810.93 63.30 o 3 6 0 117.32 182.02 23.31 o 4 6 0 16.28 3.09 21.77 o 5 6 0 73.82 74.11 25.17 o 6 6 0 1.79 -28.10 22.54 o 7 6 0 17.79 51.10 26.25 o -9 7 0 20.70 -7.41 21.92 o -8 7 0 100.36 41.99 23.00 o -7 7 0 148.40 174.61 23.93 o -6 7 0 2.14 17.60 18.84 o -5 7 0 40.39 64.23 18.53 o -4 7 0 406.35 523.84 25.32 o -3 7 0 1193.46 1222.90 35.35 o -2 7 0 147.42 144.51 18.84 o -1 7 0 1710.67 1612.58 41.99 o 0 7 0 534.50 565.98 27.02 o 1 7 0 830.21 736.58 29.80 o 2 7 0 592.83 580.34 29.80 o 3 7 0 34.29 41.68 21.77 o 4 7 0 155.77 133.08 27.02 o 5 7 0 42.48 22.69 24.86 o 6 7 0 20.36 -32.88 25.32 o -9 8 0 38.36 -1.08 23.47 o -8 8 0 15.78 27.33 22.39 o -7 8 0 44.49 52.49 21.92 o -6 8 0 710.38 588.06 31.96 o -5 8 0 179.08 150.37 23.31 o -4 8 0 99.22 101.74 20.53 o -3 8 0 189.77 218.61 22.85 o -2 8 0 73.30 58.36 19.92 o -1 8 0 537.63 482.15 27.48 o 0 8 0 329.54 271.88 26.40 o 1 8 0 542.89 540.20 30.26 o 2 8 0 462.72 442.17 31.50 o 3 8 0 109.33 70.09 25.01 o 4 8 0 61.24 76.58 26.86 o 5 8 0 4.27 -2.16 25.17 o 6 8 0 5.99 -4.79 26.55 o -9 9 0 71.88 75.65 27.02 o -8 9 0 60.53 20.38 23.62 o -7 9 0 18.43 27.48 21.77 o -6 9 0 178.70 254.89 25.17 o -5 9 0 1.01 -11.73 20.22 o -4 9 0 719.74 782.59 34.27 o -3 9 0 481.33 443.86 29.02 o -2 9 0 5.17 5.87 19.92 o -1 9 0 237.89 298.89 27.33 o 0 9 0 64.46 27.64 23.16 o 1 9 0 301.07 299.20 28.41 o 2 9 0 15.22 6.33 22.23 o 3 9 0 60.26 85.07 25.32 o 4 9 0 29.12 6.48 27.33 o 5 9 0 9.69 -21.92 25.78 o -8 10 0 36.58 68.24 23.16 o -7 10 0 224.32 241.46 28.72 o -6 10 0 32.97 22.08 22.08 o -5 10 0 46.65 46.16 21.92 o -4 10 0 94.61 140.96 23.31 o -3 10 0 1.94 22.23 21.00 o -2 10 0 370.64 427.34 30.11 o -1 10 0 158.66 148.21 24.55 o 0 10 0 27.25 54.34 23.47 o 1 10 0 196.12 151.30 27.94 o 2 10 0 2.63 -20.38 23.78 o 3 10 0 94.81 113.32 29.18 o -7 11 0 9.78 -7.10 22.39 o -6 11 0 55.47 44.31 25.47 o -5 11 0 346.91 421.94 32.58 o -4 11 0 79.67 100.04 23.62 o -3 11 0 88.65 103.13 25.01 o -2 11 0 176.17 157.32 25.01 o -1 11 0 1.80 13.89 23.16 o 0 11 0 186.51 242.85 30.41 o 1 11 0 127.01 120.89 27.33 o 2 11 0 14.80 19.45 26.86 o -5 12 0 35.58 15.28 24.70 o -4 12 0 6.78 28.10 23.62 o -3 12 0 155.03 195.15 29.02 o -2 12 0 25.15 10.81 25.01 o -1 12 0 33.13 53.88 25.78 o 0 12 0 95.19 96.49 29.33 o -1 -12 1 20.60 -15.59 24.86 o 0 -12 1 86.36 84.45 26.71 o 1 -12 1 21.05 -5.40 24.86 o 2 -12 1 49.05 59.44 24.55 o 3 -12 1 108.09 171.37 26.40 o 4 -12 1 2.18 -9.88 23.31 o 5 -12 1 73.66 98.65 25.47 o 6 -12 1 28.61 -1.24 24.70 o -3 -11 1 37.81 34.43 28.72 o -2 -11 1 0.04 43.69 23.93 o -1 -11 1 53.35 62.68 24.70 o 0 -11 1 84.25 131.54 26.25 o 1 -11 1 0.04 15.13 23.47 o 2 -11 1 316.06 270.80 27.48 o 3 -11 1 16.19 51.57 23.31 o 4 -11 1 96.35 80.59 23.47 o 5 -11 1 117.22 81.67 25.94 o 6 -11 1 0.03 13.12 22.54 o 7 -11 1 84.22 75.34 25.94 o -4 -10 1 20.01 -3.40 26.71 o -3 -10 1 67.51 103.44 28.25 o -2 -10 1 4.33 -7.56 22.69 o -1 -10 1 200.90 153.15 27.02 o 0 -10 1 16.72 -7.72 22.85 o 1 -10 1 241.90 247.64 26.86 o 2 -10 1 145.50 165.66 24.86 o 3 -10 1 23.33 35.82 21.31 o 4 -10 1 400.18 425.49 29.80 o 5 -10 1 105.25 127.83 23.93 o 6 -10 1 48.52 -6.95 22.39 o 7 -10 1 187.78 158.09 26.40 o 8 -10 1 1.10 20.69 24.39 o -5 -9 1 2.09 16.06 24.70 o -4 -9 1 115.52 162.42 28.72 o -3 -9 1 0.28 18.68 23.16 o -2 -9 1 318.25 322.82 29.95 o -1 -9 1 143.89 128.76 25.17 o 0 -9 1 59.24 77.35 23.31 o 1 -9 1 505.83 504.69 29.95 o 2 -9 1 151.89 120.89 21.77 o 3 -9 1 1148.57 1053.85 37.21 o 4 -9 1 396.43 401.41 28.56 o 5 -9 1 13.59 -14.98 20.38 o 6 -9 1 215.86 239.30 26.40 o 7 -9 1 69.71 91.55 23.31 o 8 -9 1 31.28 12.81 22.54 o 9 -9 1 47.12 58.05 26.55 o -6 -8 1 27.62 67.78 26.71 o -5 -8 1 27.37 11.42 24.86 o -4 -8 1 129.35 138.64 26.55 o -3 -8 1 29.39 47.09 22.85 o -2 -8 1 307.15 371.92 28.25 o -1 -8 1 150.48 170.44 23.00 o 0 -8 1 461.25 530.01 29.33 o 1 -8 1 648.36 647.19 29.02 o 2 -8 1 16.25 68.55 18.53 o 3 -8 1 221.73 274.19 22.69 o 4 -8 1 121.67 144.51 21.00 o 5 -8 1 398.60 355.55 26.71 o 6 -8 1 417.75 375.16 28.10 o 7 -8 1 14.12 -31.34 20.84 o 8 -8 1 94.09 81.05 24.70 o 9 -8 1 38.70 66.54 24.24 o -7 -7 1 15.93 18.84 26.86 o -6 -7 1 6.70 -8.49 23.93 o -5 -7 1 60.04 60.06 25.01 o -4 -7 1 103.84 129.07 25.32 o -3 -7 1 160.25 144.82 23.78 o -2 -7 1 522.34 495.89 28.25 o -1 -7 1 37.93 48.32 17.75 o 0 -7 1 0.72 -2.16 16.98 o 1 -7 1 198.96 269.41 19.61 o 2 -7 1 775.25 845.12 27.94 o 3 -7 1 2297.74 2189.21 50.33 o 4 -7 1 1.41 21.00 17.75 o 5 -7 1 126.17 120.11 20.69 o 6 -7 1 15.93 -29.02 19.45 o 7 -7 1 110.69 137.87 23.47 o 8 -7 1 173.73 148.98 26.40 o 9 -7 1 0.60 -10.81 22.08 o -7 -6 1 35.14 65.00 26.71 o -6 -6 1 1.09 22.85 22.23 o -5 -6 1 282.56 296.42 31.03 o -4 -6 1 0.96 -2.16 20.07 o -3 -6 1 574.31 557.80 28.25 o -2 -6 1 170.03 142.19 19.76 o -1 -6 1 718.90 758.97 27.17 o 0 -6 1 1040.61 985.46 32.27 o 1 -6 1 182.80 197.00 17.29 o 2 -6 1 90.68 84.14 15.59 o 3 -6 1 618.42 610.91 23.16 o 4 -6 1 568.77 531.86 23.62 o 5 -6 1 1900.77 2055.67 47.24 o 6 -6 1 19.03 55.73 19.14 o 7 -6 1 21.88 -21.15 22.23 o 8 -6 1 49.03 2.01 22.08 o 9 -6 1 29.31 28.25 22.69 o 10 -6 1 15.78 38.44 25.47 o -8 -5 1 43.59 25.01 28.87 o -7 -5 1 5.46 18.84 21.92 o -6 -5 1 37.83 51.10 23.78 o -5 -5 1 72.21 101.28 24.39 o -4 -5 1 35.92 48.17 18.37 o -3 -5 1 3156.16 3037.73 68.86 o -2 -5 1 4.07 4.63 15.59 o -1 -5 1 1164.06 1091.52 32.88 o 0 -5 1 141.11 72.87 15.44 o 1 -5 1 27.74 42.77 14.51 o 2 -5 1 5524.66 5108.68 92.17 o 3 -5 1 2788.22 2769.09 55.58 o 4 -5 1 657.62 579.11 22.85 o 5 -5 1 18.91 6.95 17.14 o 6 -5 1 1.63 -5.40 18.37 o 7 -5 1 502.78 574.17 30.57 o 8 -5 1 86.38 99.58 22.85 o 9 -5 1 9.80 18.53 23.78 o 10 -5 1 1.24 -3.55 24.86 o -8 -4 1 19.61 16.98 26.09 o -7 -4 1 3.47 21.46 20.69 o -6 -4 1 313.40 287.93 28.72 o -5 -4 1 255.62 262.46 24.39 o -4 -4 1 984.38 1012.16 33.35 o -3 -4 1 680.12 681.31 26.40 o -2 -4 1 940.29 914.13 28.41 o -1 -4 1 1796.69 1559.93 38.60 o 0 -4 1 49.49 72.56 14.82 o 1 -4 1 325.39 304.76 16.67 o 2 -4 1 1097.35 1069.60 28.72 o 3 -4 1 1002.53 1146.64 29.18 o 4 -4 1 1768.10 1627.86 37.05 o 5 -4 1 362.90 315.72 20.22 o 6 -4 1 166.44 207.65 21.92 o 7 -4 1 73.68 85.84 22.54 o 8 -4 1 42.20 36.13 22.23 o 9 -4 1 90.05 95.26 24.55 o 10 -4 1 16.20 -2.16 23.78 o -9 -3 1 4.00 67.16 25.47 o -8 -3 1 15.10 12.04 22.85 o -7 -3 1 91.03 97.42 25.47 o -6 -3 1 24.79 0.00 21.00 o -5 -3 1 16.28 21.92 18.06 o -4 -3 1 1845.46 1791.05 43.54 o -3 -3 1 1768.07 1675.10 38.91 o -2 -3 1 4742.09 5014.35 95.41 o -1 -3 1 730.00 712.19 25.17 o 0 -3 1 11474.71 11773.59 143.12 o 1 -3 1 35.42 -4.17 13.74 o 2 -3 1 1513.46 1447.54 34.74 o 3 -3 1 1448.89 1360.46 31.03 o 4 -3 1 1049.63 1010.77 28.25 o 5 -3 1 1239.71 1372.35 33.19 o 6 -3 1 1374.82 1529.05 40.76 o 7 -3 1 186.86 153.77 23.31 o 8 -3 1 60.75 126.91 23.00 o 9 -3 1 93.40 75.80 24.86 o 10 -3 1 8.10 10.19 22.85 o -9 -2 1 48.18 18.06 26.25 o -8 -2 1 5.80 -4.63 20.07 o -7 -2 1 2.60 -4.01 21.77 o -6 -2 1 196.65 180.63 23.47 o -5 -2 1 309.23 339.96 22.54 o -4 -2 1 4669.30 4955.22 85.38 o -3 -2 1 212.70 181.10 16.06 o -2 -2 1 5175.09 4969.27 86.46 o -1 -2 1 143.26 107.92 14.82 o 0 -2 1 1441.00 1177.62 22.27 o 1 -2 1 8722.78 9484.49 104.21 o 2 -2 1 7452.68 8733.54 118.42 o 3 -2 1 139.66 106.22 14.82 o 4 -2 1 19.89 20.69 14.20 o 5 -2 1 105.13 76.88 17.14 o 6 -2 1 282.95 258.75 23.78 o 7 -2 1 43.10 16.06 19.45 o 8 -2 1 122.80 88.31 24.39 o 9 -2 1 5.69 14.98 21.15 o 10 -2 1 5.54 -17.29 24.39 o -10 -1 1 12.77 -21.31 26.71 o -9 -1 1 19.54 25.47 22.85 o -8 -1 1 0.58 2.62 20.53 o -7 -1 1 454.68 428.43 28.87 o -6 -1 1 37.34 30.11 17.75 o -5 -1 1 438.18 430.74 22.85 o -4 -1 1 2546.92 2460.63 49.40 o -3 -1 1 1055.36 1156.36 28.72 o -2 -1 1 12345.43 15658.13 151.15 o -1 -1 1 142.84 74.11 11.42 o 0 -1 1 5246.07 6680.65 64.84 o 1 -1 1 2375.38 2392.08 45.39 o 2 -1 1 7162.73 8797.62 115.94 o 3 -1 1 388.09 281.14 16.83 o 4 -1 1 256.52 282.37 18.37 o 5 -1 1 1095.02 1073.15 31.80 o 6 -1 1 159.94 188.20 21.46 o 7 -1 1 50.34 52.65 21.61 o 8 -1 1 1.52 -38.91 21.92 o 9 -1 1 4.17 2.01 21.77 o -10 0 1 45.00 43.38 26.86 o -9 0 1 25.54 46.16 21.46 o -8 0 1 209.42 166.28 25.17 o -7 0 1 32.25 43.38 20.22 o -6 0 1 34.31 46.93 17.45 o -5 0 1 2462.54 2790.55 55.73 o -4 0 1 1634.30 1566.11 35.66 o -3 0 1 3399.03 4054.37 72.87 o -2 0 1 8567.30 10085.21 114.09 o -1 0 1 3288.59 3966.21 55.12 o 0 0 1 8893.22 8243.19 55.58 o 1 0 1 21.82 26.09 11.42 o 2 0 1 936.34 747.54 26.40 o 3 0 1 2191.35 2404.43 46.47 o 4 0 1 10.98 20.22 15.59 o 5 0 1 14.42 10.04 17.14 o 6 0 1 6.76 10.81 18.68 o 7 0 1 27.78 22.08 22.08 o 8 0 1 1.98 -26.09 21.61 o 9 0 1 20.87 39.06 23.31 o -10 1 1 4.28 17.75 23.78 o -9 1 1 15.47 0.00 21.31 o -8 1 1 225.72 242.70 26.55 o -7 1 1 16.93 42.92 19.30 o -6 1 1 1080.62 1143.08 36.13 o -5 1 1 808.75 1046.28 30.41 o -4 1 1 2776.08 2969.33 57.28 o -3 1 1 7505.81 8921.13 133.39 o -2 1 1 503.27 506.85 19.76 o -1 1 1 8202.91 8497.02 88.16 o 0 1 1 406.90 452.83 13.76 o 1 1 1 3085.95 3114.77 62.22 o 2 1 1 4188.91 4427.06 83.52 o 3 1 1 2033.98 1960.26 43.23 o 4 1 1 1471.83 1457.26 37.36 o 5 1 1 931.69 895.76 30.57 o 6 1 1 15.16 46.16 20.07 o 7 1 1 14.42 13.74 22.23 o 8 1 1 21.86 -21.46 22.69 o 9 1 1 1.33 25.32 24.86 o -10 2 1 2.42 -17.45 22.85 o -9 2 1 18.87 50.02 21.00 o -8 2 1 19.41 57.12 21.46 o -7 2 1 477.76 451.89 26.55 o -6 2 1 260.39 320.05 23.31 o -5 2 1 37.23 29.64 14.67 o -4 2 1 720.55 826.59 25.17 o -3 2 1 6805.82 7366.60 106.99 o -2 2 1 18343.49 21801.05 180.17 o -1 2 1 19498.55 23720.55 174.15 o 0 2 1 309.59 270.06 16.75 o 1 2 1 1877.62 1982.33 44.77 o 2 2 1 3537.63 3340.17 66.70 o 3 2 1 1791.03 1895.11 43.54 o 4 2 1 2304.00 2095.19 46.78 o 5 2 1 172.55 165.19 21.46 o 6 2 1 72.55 67.62 22.69 o 7 2 1 245.93 256.28 26.86 o 8 2 1 0.19 -35.97 23.16 o 9 2 1 1.88 -11.42 25.17 o -10 3 1 10.23 27.33 22.54 o -9 3 1 8.34 1.70 21.92 o -8 3 1 24.59 35.82 20.69 o -7 3 1 221.34 222.32 24.70 o -6 3 1 72.39 59.13 18.84 o -5 3 1 2455.45 2643.89 51.41 o -4 3 1 1551.35 1829.34 37.98 o -3 3 1 706.87 792.16 23.78 o -2 3 1 5995.09 6752.14 115.79 o -1 3 1 5356.17 5272.49 86.61 o 0 3 1 7974.96 8647.24 133.24 o 1 3 1 2923.15 2974.27 63.92 o 2 3 1 36.07 67.93 15.75 o 3 3 1 356.94 360.19 21.46 o 4 3 1 1234.54 1135.06 35.82 o 5 3 1 242.87 284.23 25.17 o 6 3 1 230.81 240.84 27.02 o 7 3 1 9.70 -3.71 21.31 o 8 3 1 8.76 63.14 25.47 o -10 4 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