data_2239305 _cell_angle_alpha 90.000 _cell_angle_beta 109.503 _cell_angle_gamma 90.000 _cell_length_a 18.4093 _cell_length_b 7.7136 _cell_length_c 22.4934 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file nr2049Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1432RM IN C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 423.32 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 2 0 0 1959.58 2192.46 29.96 o 4 0 0 179196.83 208122.75 506.16 o 6 0 0 11326.33 11721.44 119.37 o 8 0 0 7120.33 7148.95 108.23 o 10 0 0 4244.47 4675.73 101.18 o 12 0 0 566.26 563.38 23.12 o 14 0 0 1173.30 1207.01 38.44 o 16 0 0 178.76 156.69 19.70 o 18 0 0 47.24 54.28 18.94 o 20 0 0 15.10 11.11 13.76 o 1 1 0 15612.80 15494.51 83.73 o 3 1 0 14011.31 13284.44 100.42 o 5 1 0 3469.95 3597.28 64.01 o 7 1 0 346.35 469.50 16.93 o 9 1 0 413.80 368.79 16.80 o 11 1 0 824.59 811.57 27.31 o 13 1 0 27.76 48.60 16.28 o 15 1 0 30.31 0.00 17.17 o 17 1 0 230.52 197.23 21.47 o 19 1 0 1.25 11.36 12.62 o 21 1 0 25.74 31.56 14.77 o 0 2 0 2807.19 2478.54 49.43 o 2 2 0 5804.84 5368.03 73.95 o 4 2 0 7748.26 7673.31 97.12 o 6 2 0 3138.67 3129.80 71.00 o 8 2 0 122.34 91.41 11.99 o 10 2 0 5872.20 5878.75 119.51 o 12 2 0 16.06 18.43 15.15 o 14 2 0 215.76 215.16 19.32 o 16 2 0 74.72 63.88 17.80 o 18 2 0 4.77 0.00 12.24 o 20 2 0 20.38 58.32 14.14 o 1 3 0 0.08 0.00 8.84 o 3 3 0 2104.52 2100.21 48.74 o 5 3 0 266.68 331.69 14.53 o 7 3 0 475.95 522.33 20.09 o 9 3 0 841.54 781.00 27.05 o 11 3 0 2.94 0.00 15.15 o 13 3 0 1526.62 1498.32 43.39 o 15 3 0 57.41 59.33 18.18 o 17 3 0 24.60 30.17 18.81 o 19 3 0 0.01 0.00 13.38 o 0 4 0 2536.06 2391.69 57.62 o 2 4 0 1279.24 1399.62 36.33 o 4 4 0 1518.04 1774.31 46.09 o 6 4 0 0.42 0.00 12.62 o 8 4 0 74.57 93.67 15.78 o 10 4 0 557.02 595.41 25.39 o 12 4 0 896.04 865.59 32.61 o 14 4 0 94.16 57.57 19.82 o 16 4 0 23.90 46.08 12.62 o 18 4 0 0.05 19.31 13.89 o 1 5 0 173.49 128.04 14.90 o 3 5 0 1356.54 1248.87 37.58 o 5 5 0 204.52 241.05 18.18 o 7 5 0 92.12 129.15 16.92 o 9 5 0 189.12 162.00 18.81 o 11 5 0 203.80 280.94 20.45 o 13 5 0 52.99 38.76 18.68 o 15 5 0 255.05 244.96 15.53 o 17 5 0 0.82 23.35 14.26 o 0 6 0 561.17 541.34 25.27 o 2 6 0 551.65 472.10 25.01 o 4 6 0 16.45 6.31 16.16 o 6 6 0 69.50 88.37 17.55 o 8 6 0 143.36 114.26 18.81 o 10 6 0 119.16 129.66 20.07 o 12 6 0 14.76 18.56 18.81 o 14 6 0 652.70 645.74 20.72 o 16 6 0 4.15 14.77 14.52 o 1 7 0 61.85 49.99 18.18 o 3 7 0 801.89 826.13 30.71 o 5 7 0 65.95 65.52 18.43 o 7 7 0 1325.05 1351.27 43.11 o 9 7 0 934.60 962.14 36.39 o 11 7 0 433.93 470.56 17.93 o 13 7 0 499.85 492.80 19.07 o 0 8 0 58.66 102.51 19.19 o 2 8 0 70.01 71.33 21.59 o 4 8 0 199.20 195.95 15.53 o 6 8 0 29.39 17.17 13.00 o 8 8 0 38.04 50.49 14.26 o 10 8 0 34.87 36.99 14.01 o 1 9 0 471.92 536.62 18.94 o 3 9 0 98.79 135.59 15.02 o 5 9 0 130.24 139.00 17.17 o -21 1 1 130.03 124.23 15.15 o -19 1 1 62.05 60.72 12.88 o -17 1 1 178.35 161.23 20.07 o -15 1 1 97.90 125.74 17.80 o -13 1 1 448.98 457.39 22.74 o -11 1 1 269.67 292.74 16.54 o -9 1 1 388.73 445.59 17.81 o -7 1 1 620.82 660.54 19.85 o -5 1 1 2441.26 2339.20 52.34 o -3 1 1 12.99 13.63 5.93 o -1 1 1 718.90 650.88 16.88 o 1 1 1 7653.96 7285.33 63.13 o 3 1 1 1964.14 1886.42 41.28 o 5 1 1 24754.62 25045.25 172.61 o 7 1 1 410.85 482.07 17.94 o 9 1 1 3732.16 3784.17 99.08 o 11 1 1 76.20 115.26 15.40 o 13 1 1 11.23 46.20 15.91 o 15 1 1 33.78 37.11 17.80 o 17 1 1 9.83 0.00 17.80 o 19 1 1 13.12 24.36 13.25 o 21 1 1 9.50 0.00 14.90 o -20 2 1 99.96 76.63 15.02 o -18 2 1 300.57 291.06 15.91 o -16 2 1 15.22 33.45 17.17 o -14 2 1 26.71 45.95 16.79 o -12 2 1 0.58 3.16 14.90 o -10 2 1 1.33 46.71 13.38 o -8 2 1 6264.54 6036.61 106.18 o -6 2 1 492.12 446.93 16.81 o -4 2 1 6382.03 5954.79 84.77 o -2 2 1 8286.98 7567.86 86.64 o 0 2 1 4031.81 3831.74 60.84 o 2 2 1 37100.45 36253.86 184.92 o 4 2 1 1289.83 1257.68 31.68 o 6 2 1 39.97 35.47 9.47 o 8 2 1 203.85 187.15 13.89 o 10 2 1 0.04 0.00 13.63 o 12 2 1 16.98 8.71 15.91 o 14 2 1 0.88 37.11 16.28 o 16 2 1 72.84 115.51 18.18 o 18 2 1 175.07 118.55 14.65 o 20 2 1 12.29 23.35 14.39 o -19 3 1 22.64 2.52 13.89 o -17 3 1 509.09 463.16 25.13 o -15 3 1 307.17 321.38 21.85 o -13 3 1 1416.81 1393.54 41.61 o -11 3 1 13.29 16.54 15.78 o -9 3 1 77.97 93.30 14.27 o -7 3 1 694.43 675.78 22.50 o -5 3 1 93.03 137.75 11.11 o -3 3 1 27.24 26.89 8.96 o -1 3 1 1220.41 1164.81 31.79 o 1 3 1 74.65 88.00 9.60 o 3 3 1 972.66 1035.26 28.85 o 5 3 1 997.71 1126.86 31.76 o 7 3 1 4690.78 4706.43 100.51 o 9 3 1 149.53 158.08 15.91 o 11 3 1 812.98 787.25 29.32 o 13 3 1 287.99 262.53 20.71 o 15 3 1 41.20 39.01 17.80 o 17 3 1 146.68 119.94 14.52 o 19 3 1 2.50 41.02 13.89 o -18 4 1 4.64 22.09 13.89 o -16 4 1 116.71 68.80 20.45 o -14 4 1 700.74 654.94 28.55 o -12 4 1 2.32 15.27 16.54 o -10 4 1 1008.53 1071.80 33.50 o -8 4 1 767.45 707.92 27.17 o -6 4 1 0.01 0.00 12.24 o -4 4 1 1490.94 1453.81 38.23 o -2 4 1 3618.63 3391.87 68.18 o 0 4 1 45.49 64.89 11.24 o 2 4 1 324.00 272.21 15.28 o 4 4 1 1830.60 1916.43 48.65 o 6 4 1 176.79 201.91 16.16 o 8 4 1 115.86 128.65 16.16 o 10 4 1 397.95 344.30 21.35 o 12 4 1 1214.46 1135.24 36.92 o 14 4 1 386.98 340.35 22.73 o 16 4 1 346.47 330.98 16.04 o 18 4 1 85.60 108.69 14.52 o -17 5 1 11.89 8.46 14.77 o -15 5 1 75.71 78.14 13.51 o -13 5 1 6.63 18.18 19.06 o -11 5 1 36.85 26.00 17.42 o -9 5 1 153.72 150.50 18.43 o -7 5 1 442.03 534.18 24.51 o -5 5 1 2.95 34.84 14.14 o -3 5 1 409.88 414.58 21.35 o -1 5 1 351.07 333.07 18.82 o 1 5 1 720.89 783.10 27.55 o 3 5 1 615.53 596.80 24.77 o 5 5 1 1734.72 1767.66 49.24 o 7 5 1 5.19 0.76 15.53 o 9 5 1 457.65 446.13 22.61 o 11 5 1 913.82 1002.55 34.88 o 13 5 1 28.28 22.97 18.68 o 15 5 1 241.72 228.66 15.15 o 17 5 1 2.33 0.00 13.89 o -16 6 1 3.70 0.00 14.39 o -14 6 1 713.22 787.15 22.49 o -12 6 1 9.24 65.51 19.31 o -10 6 1 480.21 480.71 25.77 o -8 6 1 159.89 131.69 18.05 o -6 6 1 71.05 88.75 17.55 o -4 6 1 410.19 376.13 21.72 o -2 6 1 4.99 0.00 16.79 o 0 6 1 148.04 150.75 17.68 o 2 6 1 37.36 29.92 16.41 o 4 6 1 334.43 301.71 21.22 o 6 6 1 14.97 47.34 17.17 o 8 6 1 476.92 485.02 24.25 o 10 6 1 101.70 96.20 19.69 o 12 6 1 213.38 234.97 22.73 o 14 6 1 168.54 140.65 14.90 o 16 6 1 161.02 202.13 17.30 o -13 7 1 247.18 252.40 16.29 o -11 7 1 486.21 531.08 18.57 o -9 7 1 643.79 702.86 31.08 o -7 7 1 1.19 0.00 18.93 o -5 7 1 193.70 207.70 20.20 o -3 7 1 816.66 907.27 31.84 o -1 7 1 68.28 56.68 17.42 o 1 7 1 1428.57 1498.18 45.27 o 3 7 1 755.99 815.09 30.96 o 5 7 1 1709.94 1737.40 49.33 o 7 7 1 77.86 89.00 19.44 o 9 7 1 96.61 27.77 21.97 o 11 7 1 47.89 57.31 13.89 o 13 7 1 102.91 118.42 15.78 o -10 8 1 7.93 35.98 14.14 o -8 8 1 0.52 0.88 13.51 o -6 8 1 9.14 11.23 12.88 o -4 8 1 133.79 136.22 13.89 o -2 8 1 0.08 0.00 18.05 o 0 8 1 360.65 350.81 23.99 o 2 8 1 116.50 87.49 19.82 o 4 8 1 10.69 0.00 12.88 o 6 8 1 13.57 0.00 13.00 o 8 8 1 1.38 21.71 13.51 o 10 8 1 11.11 0.00 14.52 o -7 9 1 0.09 0.00 14.52 o -5 9 1 106.35 142.02 15.53 o -3 9 1 11.96 11.87 14.01 o -1 9 1 102.11 99.86 14.90 o 1 9 1 89.01 72.34 14.77 o 3 9 1 54.92 56.05 14.52 o 5 9 1 15.35 19.44 14.52 o -20 0 2 47.55 54.79 13.89 o -18 0 2 2.62 9.59 17.17 o -16 0 2 912.01 917.77 31.22 o -14 0 2 1062.89 1163.01 37.04 o -12 0 2 5752.33 5999.44 124.27 o -10 0 2 10523.26 10857.18 147.60 o -8 0 2 27119.38 26561.54 204.40 o -6 0 2 120464.21 128347.89 431.47 o -4 0 2 16628.32 16280.47 112.17 o -2 0 2 2.97 3.79 5.18 o 0 0 2 3037.96 2884.93 30.57 o 2 0 2 1491.85 1559.81 31.86 o 4 0 2 7601.01 7602.46 86.20 o 6 0 2 1156.97 993.94 27.10 o 8 0 2 8153.86 8669.28 124.91 o 10 0 2 1539.39 1347.77 36.08 o 12 0 2 14.32 0.00 14.77 o 14 0 2 2058.11 1940.69 51.14 o 16 0 2 331.43 227.43 20.08 o 18 0 2 531.55 454.32 17.94 o 20 0 2 116.41 68.17 15.02 o -21 1 2 49.61 50.24 14.52 o -19 1 2 0.08 0.00 12.75 o -17 1 2 421.95 440.52 23.36 o -15 1 2 218.76 202.28 19.45 o -13 1 2 55.29 30.93 15.65 o -11 1 2 2119.74 2299.62 54.99 o -9 1 2 752.45 727.27 23.39 o -7 1 2 965.36 951.90 26.83 o -5 1 2 1690.44 1663.24 37.09 o -3 1 2 17069.50 15314.29 107.29 o -1 1 2 958.27 889.96 19.95 o 1 1 2 13159.08 12871.03 90.71 o 3 1 2 39635.12 41751.98 165.42 o 5 1 2 1935.11 2087.96 54.73 o 7 1 2 10048.96 10262.77 129.65 o 9 1 2 14.91 0.00 11.87 o 11 1 2 646.45 693.75 25.65 o 13 1 2 33.69 28.78 16.28 o 15 1 2 501.27 508.40 24.25 o 17 1 2 526.78 523.29 25.39 o 19 1 2 81.37 46.84 13.89 o -20 2 2 40.02 24.36 13.89 o -18 2 2 73.17 63.37 19.95 o -16 2 2 9.13 22.85 17.17 o -14 2 2 89.88 79.16 17.04 o -12 2 2 1704.54 1593.17 47.84 o -10 2 2 3848.31 3928.45 95.98 o -8 2 2 1235.58 1325.85 34.43 o -6 2 2 172.45 165.31 11.24 o -4 2 2 840.48 735.92 23.16 o -2 2 2 148.03 134.01 9.98 o 0 2 2 12138.08 12008.71 98.78 o 2 2 2 10610.57 9830.22 103.56 o 4 2 2 3810.79 3691.65 72.50 o 6 2 2 1362.68 1516.03 38.25 o 8 2 2 39.19 31.06 11.36 o 10 2 2 382.28 438.94 20.08 o 12 2 2 117.05 160.72 17.80 o 14 2 2 476.26 459.01 23.11 o 16 2 2 3.36 8.08 17.42 o 18 2 2 0.33 36.48 12.88 o 20 2 2 3.43 0.00 14.52 o -19 3 2 141.86 111.98 14.90 o -17 3 2 14.83 0.00 18.81 o -15 3 2 202.29 190.53 20.71 o -13 3 2 87.33 97.46 17.55 o -11 3 2 102.75 130.54 16.29 o -9 3 2 255.34 241.46 16.29 o -7 3 2 740.16 803.29 25.03 o -5 3 2 4271.04 4659.02 90.65 o -3 3 2 161.54 145.35 10.86 o -1 3 2 1738.08 1675.30 42.24 o 1 3 2 2.56 12.24 9.21 o 3 3 2 6840.02 6334.13 100.89 o 5 3 2 612.14 539.09 20.60 o 7 3 2 704.52 804.03 27.30 o 9 3 2 57.77 67.03 15.15 o 11 3 2 556.34 538.06 25.01 o 13 3 2 207.05 201.90 20.08 o 15 3 2 89.66 77.01 18.68 o 17 3 2 43.87 42.04 13.25 o 19 3 2 245.62 268.05 17.05 o -18 4 2 124.34 83.07 15.15 o -16 4 2 46.86 28.78 19.82 o -14 4 2 854.22 811.77 31.59 o -12 4 2 83.85 77.26 17.17 o -10 4 2 94.83 99.11 16.79 o -8 4 2 364.64 375.89 19.70 o -6 4 2 5.08 7.07 12.12 o -4 4 2 433.26 366.13 17.43 o -2 4 2 12.90 4.04 10.48 o 0 4 2 447.68 489.73 18.32 o 2 4 2 1768.52 2001.93 47.76 o 4 4 2 1691.61 1822.46 47.74 o 6 4 2 17.68 14.26 13.25 o 8 4 2 78.83 81.55 15.91 o 10 4 2 1649.61 1581.85 46.44 o 12 4 2 14.00 17.80 18.05 o 14 4 2 395.18 443.28 24.00 o 16 4 2 31.60 20.45 13.51 o 18 4 2 67.95 70.69 14.64 o -17 5 2 337.09 325.79 17.17 o -15 5 2 72.99 147.45 13.89 o -13 5 2 126.68 138.37 19.19 o -11 5 2 8.32 14.14 16.79 o -9 5 2 519.01 475.35 23.62 o -7 5 2 230.94 209.36 17.80 o -5 5 2 280.57 245.00 19.07 o -3 5 2 220.52 191.18 16.16 o -1 5 2 438.14 472.08 21.10 o 1 5 2 289.47 267.99 17.05 o 3 5 2 1747.93 1771.32 47.47 o 5 5 2 2.51 0.00 15.02 o 7 5 2 848.54 829.48 30.96 o 9 5 2 383.79 349.46 22.61 o 11 5 2 0.30 6.44 17.04 o 13 5 2 33.00 25.75 19.19 o 15 5 2 32.39 40.77 13.25 o 17 5 2 55.41 48.48 15.15 o -16 6 2 49.74 43.55 14.64 o -14 6 2 70.61 71.45 14.01 o -12 6 2 52.50 46.71 20.07 o -10 6 2 62.92 84.83 19.19 o -8 6 2 656.76 615.14 28.93 o -6 6 2 344.77 384.68 21.47 o -4 6 2 16.82 45.32 16.66 o -2 6 2 0.33 0.00 16.16 o 0 6 2 46.78 37.24 16.03 o 2 6 2 7.41 0.00 16.28 o 4 6 2 211.76 248.24 19.45 o 6 6 2 2813.49 2796.96 66.14 o 8 6 2 90.19 44.56 19.06 o 10 6 2 1032.55 1081.73 38.29 o 12 6 2 97.66 118.16 14.27 o 14 6 2 175.34 181.81 15.53 o -13 7 2 7.46 0.00 13.51 o -11 7 2 14.15 2.65 12.88 o -9 7 2 30.32 101.49 19.82 o -7 7 2 4.18 0.00 18.18 o -5 7 2 86.24 99.86 18.18 o -3 7 2 539.85 569.18 26.27 o -1 7 2 11.11 0.00 17.17 o 1 7 2 2126.04 2040.58 54.93 o 3 7 2 215.65 211.11 20.20 o 5 7 2 813.33 773.04 32.35 o 7 7 2 196.68 184.46 21.09 o 9 7 2 41.58 54.16 13.51 o 11 7 2 67.91 36.61 14.39 o 13 7 2 85.08 109.07 15.65 o -12 8 2 0.06 0.00 14.52 o -10 8 2 2.31 2.02 13.89 o -8 8 2 3.15 0.00 13.38 o -6 8 2 118.59 138.62 14.39 o -4 8 2 487.24 469.96 18.44 o -2 8 2 133.86 107.31 20.58 o 0 8 2 48.90 39.76 18.68 o 2 8 2 233.45 294.70 22.73 o 4 8 2 112.14 64.76 14.14 o 6 8 2 24.36 20.32 13.25 o 8 8 2 0.40 0.00 13.76 o 10 8 2 54.74 74.99 15.15 o -7 9 2 12.77 0.00 15.02 o -5 9 2 252.66 266.16 16.92 o -3 9 2 193.81 206.55 16.67 o -1 9 2 130.74 132.43 15.40 o 1 9 2 107.98 126.88 14.52 o 3 9 2 31.75 48.98 14.39 o 5 9 2 27.21 17.17 15.15 o -21 1 3 21.29 21.71 13.76 o -19 1 3 30.13 32.19 12.88 o -17 1 3 0.31 22.34 17.55 o -15 1 3 182.50 216.54 19.44 o -13 1 3 92.25 79.16 15.78 o -11 1 3 2209.51 2068.41 53.86 o -9 1 3 866.84 802.59 26.43 o -7 1 3 16138.78 15725.56 149.01 o -5 1 3 830.98 856.15 25.32 o -3 1 3 64669.12 62013.52 241.43 o -1 1 3 12368.75 11517.11 86.91 o 1 1 3 32695.17 31039.37 130.99 o 3 1 3 3269.37 3126.01 58.66 o 5 1 3 3712.28 3493.06 69.91 o 7 1 3 1680.95 1716.75 42.20 o 9 1 3 1375.38 1524.02 40.75 o 11 1 3 805.33 760.77 28.19 o 13 1 3 211.80 234.10 19.57 o 15 1 3 40.94 49.99 17.80 o 17 1 3 79.44 95.94 19.69 o 19 1 3 7.85 18.56 13.51 o -20 2 3 273.20 266.93 16.16 o -18 2 3 82.98 63.12 18.68 o -16 2 3 1352.02 1167.73 37.05 o -14 2 3 1381.15 1431.84 41.10 o -12 2 3 827.68 727.80 26.80 o -10 2 3 1653.67 1588.57 41.40 o -8 2 3 241.77 260.05 13.89 o -6 2 3 0.92 0.00 8.46 o -4 2 3 491.20 405.33 16.56 o -2 2 3 2914.91 2753.78 55.63 o 0 2 3 18279.90 18208.19 129.76 o 2 2 3 349.39 398.59 16.18 o 4 2 3 6531.56 6882.89 99.45 o 6 2 3 5.51 26.38 10.10 o 8 2 3 432.17 332.39 17.94 o 10 2 3 697.77 665.49 26.16 o 12 2 3 421.32 402.54 22.61 o 14 2 3 39.00 49.36 16.66 o 16 2 3 0.02 8.96 18.18 o 18 2 3 4.46 6.06 13.25 o -21 3 3 39.90 27.27 14.64 o -19 3 3 1.99 28.28 13.25 o -17 3 3 672.29 638.84 30.07 o -15 3 3 81.96 73.85 17.55 o -13 3 3 806.65 977.38 32.23 o -11 3 3 39.28 19.44 14.90 o -9 3 3 493.11 434.49 20.09 o -7 3 3 4145.56 4634.06 94.97 o -5 3 3 95.02 86.87 10.86 o -3 3 3 6644.96 6504.45 99.50 o -1 3 3 5763.30 5429.27 89.09 o 1 3 3 5080.72 5156.04 88.89 o 3 3 3 4210.94 4338.98 86.32 o 5 3 3 2414.17 2531.75 60.01 o 7 3 3 1530.90 1761.08 43.42 o 9 3 3 533.35 572.07 23.37 o 11 3 3 1.03 0.00 15.91 o 13 3 3 317.31 292.85 20.58 o 15 3 3 0.57 0.00 17.29 o 17 3 3 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