data_2239707 _cell_angle_alpha 90.000 _cell_angle_beta 124.960 _cell_angle_gamma 90.000 _cell_length_a 30.9000 _cell_length_b 9.9440 _cell_length_c 18.5260 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file kp2469Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 477.39 _shelx_f_squared_multiplier 1.000 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 4 0 0 28375.91 27758.01 288.16 o 6 0 0 15886.91 15871.14 184.15 o 8 0 0 13600.96 12685.52 139.71 o 10 0 0 1189.61 1071.18 24.00 o 12 0 0 2239.97 2180.89 37.16 o 14 0 0 10800.02 10794.82 118.44 o 16 0 0 4571.82 4858.51 69.89 o 18 0 0 239.87 180.34 23.23 o 20 0 0 6071.67 6540.45 84.56 o 22 0 0 121.74 251.22 38.38 o 24 0 0 7.56 16.21 45.00 o 26 0 0 548.62 622.99 44.58 o 28 0 0 123.67 160.95 78.07 o 30 0 0 499.65 445.65 68.67 o 32 0 0 110.21 244.02 278.62 o 1 1 0 33771.38 30632.04 215.04 o 3 1 0 15350.33 14798.20 136.74 o 5 1 0 19703.60 18955.48 165.35 o 7 1 0 1493.43 1500.30 18.17 o 9 1 0 415.60 379.52 17.04 o 11 1 0 2181.73 2049.75 24.87 o 13 1 0 2531.73 2758.18 31.80 o 15 1 0 6689.44 7118.13 59.80 o 17 1 0 238.53 183.86 15.56 o 19 1 0 2296.25 2472.30 36.21 o 21 1 0 153.93 134.21 17.22 o 23 1 0 426.81 371.26 19.25 o 25 1 0 106.70 130.45 24.72 o 27 1 0 817.68 921.81 27.43 o 29 1 0 122.86 84.71 36.42 o 31 1 0 47.00 37.35 43.62 o 0 2 0 11700.11 11521.37 108.19 o 2 2 0 4176.03 3921.97 31.37 o 4 2 0 27740.58 26694.08 207.68 o 6 2 0 331.99 426.97 17.11 o 8 2 0 3646.12 3563.34 40.41 o 10 2 0 6110.08 5758.72 60.56 o 12 2 0 6525.31 6882.15 68.67 o 14 2 0 4770.81 4947.40 68.91 o 16 2 0 315.45 392.57 17.61 o 18 2 0 821.40 837.65 18.92 o 20 2 0 844.51 754.42 24.73 o 22 2 0 444.23 440.41 27.89 o 24 2 0 340.80 368.63 21.55 o 26 2 0 35.42 45.14 23.16 o 28 2 0 46.22 6.82 38.19 o 30 2 0 377.16 434.07 67.16 o 32 2 0 66.33 37.94 87.66 o 1 3 0 1591.51 1618.68 20.74 o 3 3 0 15736.71 14417.05 104.18 o 5 3 0 1.95 35.79 16.22 o 7 3 0 11006.46 11020.51 99.61 o 9 3 0 6939.10 7559.00 77.92 o 11 3 0 5731.20 5818.81 78.75 o 13 3 0 69.46 138.95 23.57 o 15 3 0 1243.56 1344.95 26.89 o 17 3 0 756.11 714.80 38.60 o 19 3 0 27.98 11.24 18.66 o 21 3 0 156.81 192.89 33.60 o 23 3 0 346.67 331.00 31.93 o 25 3 0 0.39 -0.50 26.40 o 27 3 0 53.54 116.63 52.47 o 29 3 0 61.74 83.37 45.13 o 31 3 0 108.55 16.76 77.12 o 0 4 0 4303.57 4184.46 53.47 o 2 4 0 344.87 307.62 15.32 o 4 4 0 8797.38 9206.30 75.66 o 6 4 0 4673.79 4903.47 46.44 o 8 4 0 664.85 675.45 32.27 o 10 4 0 6104.43 6337.06 73.06 o 12 4 0 137.29 110.07 22.17 o 14 4 0 41.02 36.13 18.57 o 16 4 0 168.47 291.14 35.29 o 18 4 0 524.86 609.52 49.79 o 20 4 0 82.59 97.33 50.05 o 22 4 0 22.73 45.65 28.63 o 24 4 0 336.38 396.38 32.36 o 26 4 0 38.24 57.87 40.71 o 28 4 0 62.02 62.14 98.64 o 30 4 0 304.42 435.71 137.27 o 1 5 0 3169.08 3486.54 32.85 o 3 5 0 828.80 804.39 15.59 o 5 5 0 980.50 1305.96 20.45 o 7 5 0 17503.45 16830.49 135.33 o 9 5 0 177.55 191.88 19.91 o 11 5 0 787.29 890.98 33.35 o 13 5 0 386.56 392.49 33.92 o 15 5 0 1329.59 1216.82 29.77 o 17 5 0 425.09 480.16 32.45 o 19 5 0 1566.19 1436.20 37.55 o 21 5 0 9.98 -47.68 34.77 o 23 5 0 262.22 254.66 37.81 o 25 5 0 2.43 29.29 30.03 o 27 5 0 84.34 79.89 43.07 o 29 5 0 304.34 273.20 54.99 o 0 6 0 1263.40 1432.86 33.40 o 2 6 0 1248.16 1353.55 22.25 o 4 6 0 521.39 559.00 19.18 o 6 6 0 2325.80 2501.23 33.32 o 8 6 0 1610.62 1764.53 33.84 o 10 6 0 4413.36 4315.10 55.38 o 12 6 0 2010.65 1994.65 45.52 o 14 6 0 2784.74 2760.85 78.71 o 16 6 0 1982.77 2086.90 57.98 o 18 6 0 483.77 563.16 40.29 o 20 6 0 1284.46 1093.96 45.44 o 22 6 0 2.53 -59.52 46.87 o 24 6 0 59.48 35.43 45.85 o 26 6 0 289.76 304.38 62.48 o 28 6 0 64.63 -58.05 63.30 o 1 7 0 2190.84 2283.59 31.07 o 3 7 0 1163.17 1099.51 24.58 o 5 7 0 1922.93 1988.68 30.16 o 7 7 0 1467.61 1553.82 47.16 o 9 7 0 1095.86 1015.18 35.98 o 11 7 0 489.96 470.82 35.07 o 13 7 0 13.05 89.06 34.55 o 15 7 0 16.89 1.07 35.66 o 17 7 0 748.09 699.59 44.23 o 19 7 0 179.32 171.01 43.19 o 21 7 0 408.39 513.59 95.11 o 23 7 0 110.23 43.19 55.04 o 25 7 0 453.50 442.37 55.86 o 27 7 0 277.00 313.21 127.34 o 0 8 0 3390.43 3213.76 59.08 o 2 8 0 447.31 459.57 19.29 o 4 8 0 243.36 266.31 22.54 o 6 8 0 709.34 679.44 24.45 o 8 8 0 2294.41 2163.96 34.74 o 10 8 0 580.37 569.46 27.79 o 12 8 0 1425.24 1214.19 30.69 o 14 8 0 500.07 547.42 36.41 o 16 8 0 363.58 399.54 54.60 o 18 8 0 159.93 190.34 42.07 o 20 8 0 31.60 58.94 48.48 o 22 8 0 159.54 229.25 112.79 o 24 8 0 215.96 183.13 79.50 o 1 9 0 39.15 19.97 21.53 o 3 9 0 355.36 448.06 24.22 o 5 9 0 551.96 562.33 42.03 o 7 9 0 863.94 851.87 29.57 o 9 9 0 49.88 11.56 19.87 o 11 9 0 2.34 -31.19 31.00 o 13 9 0 976.51 885.65 42.58 o 15 9 0 131.19 25.93 45.01 o 17 9 0 238.80 322.91 143.42 o 19 9 0 128.60 243.91 59.72 o 21 9 0 267.98 113.27 112.12 o 23 9 0 36.12 -59.69 77.57 o 0 10 0 1045.35 1058.54 49.84 o 2 10 0 309.62 392.33 31.50 o 4 10 0 19.68 59.60 24.30 o 6 10 0 1.41 53.70 43.58 o 8 10 0 107.81 39.92 32.87 o 10 10 0 32.15 48.58 25.76 o 12 10 0 5.24 24.95 30.46 o 14 10 0 419.41 538.39 86.28 o 16 10 0 61.12 68.13 73.73 o 18 10 0 31.87 119.18 76.15 o 20 10 0 43.46 47.83 78.34 o 1 11 0 13.19 90.65 32.65 o 3 11 0 10.04 -11.50 33.02 o 5 11 0 703.06 626.09 48.33 o 7 11 0 0.99 9.28 36.02 o 9 11 0 48.62 -58.91 43.26 o 11 11 0 100.02 72.06 36.71 o 13 11 0 89.19 63.10 43.02 o 15 11 0 17.58 233.69 178.90 o 17 11 0 214.19 263.92 140.98 o 0 12 0 0.01 118.21 118.07 o 2 12 0 640.42 720.63 95.96 o 4 12 0 0.42 -3.88 50.11 o 6 12 0 582.36 805.70 100.30 o 8 12 0 67.37 26.98 54.05 o 10 12 0 1205.26 1435.82 87.60 o 12 12 0 5.03 -30.68 69.39 o -33 1 1 94.87 164.79 44.03 o -31 1 1 52.46 64.94 46.46 o -29 1 1 15.93 21.21 23.51 o -27 1 1 30.11 68.98 26.63 o -25 1 1 231.93 207.07 23.72 o -23 1 1 1080.24 1147.90 25.01 o -21 1 1 5059.95 5231.47 50.96 o -19 1 1 993.59 912.17 24.34 o -17 1 1 248.39 316.07 13.84 o -15 1 1 829.27 898.69 16.68 o -13 1 1 1424.86 1303.69 19.06 o -11 1 1 973.56 790.00 18.73 o -9 1 1 3478.91 3738.96 31.69 o -7 1 1 60.96 30.86 9.79 o -5 1 1 91074.93 83106.00 559.89 o -3 1 1 4803.81 4984.71 34.31 o -1 1 1 4977.33 4743.40 37.52 o 1 1 1 743.03 798.96 10.44 o 3 1 1 3493.20 3250.83 36.58 o 5 1 1 101.89 147.18 15.61 o 7 1 1 1750.02 1693.06 24.06 o 9 1 1 63.80 35.84 12.77 o 13 1 1 44.05 48.96 15.39 o 15 1 1 888.89 841.70 20.23 o 17 1 1 236.51 251.29 17.23 o 19 1 1 3227.49 3141.75 44.36 o 21 1 1 16.02 43.33 25.01 o 23 1 1 15.51 23.11 25.20 o 25 1 1 296.69 309.17 29.86 o 27 1 1 57.97 35.79 43.23 o 29 1 1 188.36 233.57 160.22 o 31 1 1 396.21 508.71 70.53 o -32 2 1 121.64 63.38 175.86 o -30 2 1 64.36 -18.52 43.56 o -28 2 1 179.97 344.64 57.16 o -26 2 1 0.00 5.80 29.51 o -24 2 1 1458.76 1421.42 37.87 o -22 2 1 266.60 395.32 27.84 o -20 2 1 3.63 6.52 11.24 o -18 2 1 135.15 124.54 29.07 o -16 2 1 1.76 17.49 19.38 o -12 2 1 9267.24 10067.66 92.95 o -10 2 1 4271.89 4585.67 46.35 o -8 2 1 16929.93 16248.67 121.88 o -6 2 1 23334.60 22991.81 166.79 o -4 2 1 650.55 702.54 19.43 o -2 2 1 3282.82 2963.28 24.37 o 0 2 1 17566.12 17209.65 124.95 o 2 2 1 14169.71 13790.72 110.05 o 4 2 1 6695.06 6259.12 60.15 o 6 2 1 1146.07 1094.50 18.95 o 8 2 1 801.04 729.70 39.14 o 10 2 1 13282.79 10846.09 873.02 o 12 2 1 480.95 653.47 17.12 o 14 2 1 0.62 3.68 10.89 o 16 2 1 865.84 872.51 24.36 o 18 2 1 3711.40 3685.88 45.98 o 20 2 1 53.17 35.39 14.43 o 22 2 1 42.85 11.11 19.94 o 24 2 1 1069.91 1116.42 35.24 o 26 2 1 311.64 370.50 32.19 o 28 2 1 71.66 44.87 41.73 o 30 2 1 92.01 23.75 132.69 o -31 3 1 108.10 211.17 70.75 o -29 3 1 61.04 84.89 95.53 o -27 3 1 7.52 34.19 28.54 o -25 3 1 379.70 423.22 39.48 o -23 3 1 114.85 162.16 35.21 o -21 3 1 3.87 -1.60 24.16 o -19 3 1 80.33 76.98 23.42 o -17 3 1 512.00 555.24 32.73 o -15 3 1 76.12 55.77 25.85 o -13 3 1 11.96 -20.48 13.65 o -11 3 1 42.33 96.15 23.87 o -9 3 1 275.86 319.84 27.16 o -7 3 1 4957.55 4915.73 41.66 o -5 3 1 15243.55 14816.70 103.67 o -3 3 1 8641.31 8223.04 58.55 o -1 3 1 645.50 492.23 15.10 o 1 3 1 4644.44 3946.09 33.76 o 3 3 1 6681.50 6357.75 54.78 o 5 3 1 915.27 861.13 26.56 o 7 3 1 11400.72 10457.99 488.17 o 9 3 1 32.60 41.53 20.53 o 11 3 1 2410.26 2376.33 39.55 o 13 3 1 206.25 202.44 16.28 o 15 3 1 619.75 647.92 26.44 o 17 3 1 755.63 672.33 33.48 o 19 3 1 1451.01 1349.94 30.50 o 21 3 1 55.46 43.63 21.92 o 23 3 1 980.11 888.61 57.77 o 25 3 1 15.97 90.73 36.27 o 27 3 1 309.14 191.98 53.98 o 29 3 1 113.97 36.51 92.09 o 31 3 1 0.73 -42.82 77.10 o -32 4 1 0.60 42.68 148.94 o -30 4 1 20.84 44.60 44.98 o -28 4 1 388.82 423.89 85.23 o -26 4 1 147.71 110.76 43.06 o -24 4 1 18.47 56.03 25.35 o -22 4 1 16.06 -16.79 23.57 o -20 4 1 121.01 92.17 21.56 o -18 4 1 1151.20 1107.37 37.01 o -16 4 1 328.00 311.13 20.21 o -14 4 1 4024.48 4202.51 52.34 o -12 4 1 768.45 763.57 23.63 o -10 4 1 413.30 452.77 19.81 o -8 4 1 6720.90 6757.59 66.62 o -6 4 1 801.22 792.80 15.03 o -4 4 1 2147.21 2163.01 23.65 o -2 4 1 655.51 791.38 20.73 o 2 4 1 11067.06 11230.55 84.81 o 4 4 1 1707.70 1475.02 21.61 o 6 4 1 2083.77 2372.68 30.15 o 8 4 1 1241.03 985.26 35.97 o 10 4 1 667.34 685.84 22.37 o 12 4 1 2331.64 2148.85 57.92 o 14 4 1 550.87 478.99 30.95 o 16 4 1 950.92 803.68 28.34 o 18 4 1 377.32 491.07 37.51 o 20 4 1 1354.63 1210.86 34.17 o 22 4 1 3.97 7.76 41.06 o 24 4 1 88.00 3.31 34.94 o 26 4 1 8.40 4.89 42.67 o 28 4 1 605.51 650.29 85.60 o 30 4 1 84.37 2.17 79.63 o -31 5 1 121.95 222.20 85.57 o -29 5 1 12.49 -3.41 50.09 o -27 5 1 2.58 -57.05 65.43 o -25 5 1 0.90 5.68 33.44 o -23 5 1 147.17 192.14 33.25 o -21 5 1 26.26 -0.99 40.67 o -19 5 1 1572.41 1606.79 41.29 o -17 5 1 0.20 -36.20 24.13 o -15 5 1 542.95 614.05 26.99 o -13 5 1 578.04 639.60 33.19 o -11 5 1 39.95 30.89 27.30 o -9 5 1 642.37 601.20 15.92 o -7 5 1 71.04 63.89 15.69 o -5 5 1 324.80 435.95 20.47 o -3 5 1 2281.88 2236.40 25.73 o -1 5 1 1357.65 1338.50 26.71 o 1 5 1 1050.39 1074.33 18.70 o 3 5 1 4923.71 5439.58 50.59 o 5 5 1 129.26 76.29 28.35 o 7 5 1 524.48 656.59 24.58 o 9 5 1 9.09 28.34 26.30 o 11 5 1 2010.41 2208.41 52.09 o 13 5 1 1241.68 1145.03 42.14 o 15 5 1 2901.85 2652.77 51.23 o 17 5 1 1081.92 1078.88 38.08 o 19 5 1 547.70 465.56 28.32 o 21 5 1 336.79 202.73 48.86 o 23 5 1 152.34 117.05 34.39 o 25 5 1 2.03 -21.53 45.39 o 27 5 1 76.44 60.09 58.48 o 29 5 1 39.01 -2.52 73.02 o -30 6 1 693.56 911.24 74.68 o -28 6 1 1.88 -0.98 50.17 o -26 6 1 0.06 -21.80 43.67 o -24 6 1 190.89 173.09 83.27 o -22 6 1 19.60 66.84 42.09 o -20 6 1 87.24 61.07 40.99 o -18 6 1 28.62 2.76 36.28 o -16 6 1 1416.38 1252.50 47.27 o -14 6 1 1002.08 1103.40 45.64 o -12 6 1 0.91 -26.25 28.21 o -10 6 1 3094.29 3066.49 36.94 o -8 6 1 499.30 506.29 21.81 o -6 6 1 172.45 146.60 15.76 o -4 6 1 3988.10 3811.34 38.96 o -2 6 1 403.36 423.86 15.61 o 0 6 1 411.91 322.55 15.82 o 2 6 1 621.35 669.97 20.95 o 4 6 1 32.06 31.07 14.31 o 6 6 1 1040.90 945.72 27.26 o 8 6 1 184.47 240.75 35.07 o 10 6 1 422.81 470.67 28.44 o 12 6 1 640.98 678.04 51.24 o 14 6 1 9.17 -9.90 28.59 o 16 6 1 3539.10 3460.96 94.81 o 18 6 1 10.16 23.64 34.65 o 20 6 1 132.05 24.92 37.48 o 22 6 1 178.29 259.80 32.99 o 24 6 1 55.54 86.31 49.93 o 26 6 1 7.33 89.14 48.57 o 28 6 1 3.12 -86.68 57.78 o -27 7 1 1.05 -67.65 90.25 o -25 7 1 1.64 -2.57 79.44 o -23 7 1 22.13 17.78 59.90 o -21 7 1 1.51 118.38 41.13 o -19 7 1 32.04 40.29 40.88 o -17 7 1 800.38 729.69 35.71 o -15 7 1 1343.77 1266.44 42.78 o -13 7 1 652.01 766.05 55.64 o -11 7 1 2455.38 2334.06 52.82 o -9 7 1 1476.82 1324.90 28.01 o -7 7 1 976.46 1086.38 29.70 o -5 7 1 252.56 311.03 19.37 o -3 7 1 1867.83 1715.33 29.00 o -1 7 1 219.03 230.01 20.56 o 1 7 1 246.38 232.93 17.44 o 3 7 1 2357.03 2506.17 33.37 o 5 7 1 3940.85 4029.29 50.34 o 7 7 1 342.67 316.15 17.74 o 9 7 1 249.95 231.13 19.71 o 11 7 1 7553.93 7496.77 98.70 o 13 7 1 210.20 161.26 45.43 o 15 7 1 272.78 290.58 68.08 o 17 7 1 376.22 359.14 37.65 o 19 7 1 433.86 460.56 48.34 o 21 7 1 464.28 577.83 69.08 o 23 7 1 15.28 -46.47 45.32 o 25 7 1 26.82 -63.77 66.46 o -26 8 1 83.72 143.91 99.63 o -24 8 1 8.72 -105.68 80.90 o -22 8 1 200.29 152.02 55.58 o -20 8 1 25.40 20.83 56.15 o -18 8 1 139.62 136.55 41.03 o -16 8 1 0.71 2.71 34.39 o -14 8 1 2326.33 1949.45 67.14 o -12 8 1 766.46 754.73 38.42 o -10 8 1 1687.96 1697.85 54.81 o -8 8 1 3386.41 3190.55 60.68 o -6 8 1 92.57 92.66 17.44 o -4 8 1 132.80 91.27 22.19 o -2 8 1 1139.99 1084.49 30.17 o 0 8 1 1749.74 1837.40 30.92 o 2 8 1 1906.86 1913.49 32.30 o 4 8 1 4341.07 4234.19 54.64 o 6 8 1 384.26 439.31 36.29 o 8 8 1 1054.19 940.97 36.16 o 10 8 1 80.66 133.29 20.32 o 12 8 1 327.95 286.39 22.26 o 14 8 1 0.30 -11.57 46.05 o 16 8 1 41.30 33.11 40.72 o 18 8 1 133.23 59.19 50.68 o 20 8 1 407.70 386.87 115.49 o 22 8 1 1.97 7.74 97.45 o 24 8 1 0.36 75.97 64.59 o -23 9 1 205.76 149.66 89.17 o -21 9 1 62.33 5.43 70.20 o -19 9 1 254.54 316.38 50.26 o -17 9 1 6.31 -60.08 80.07 o -15 9 1 21.40 46.98 40.65 o -13 9 1 32.55 34.16 27.81 o -11 9 1 782.21 881.09 34.63 o -9 9 1 77.01 76.31 30.50 o -7 9 1 21.50 8.93 18.71 o -5 9 1 99.29 74.25 23.60 o -3 9 1 144.55 110.68 33.43 o -1 9 1 9.73 -0.27 22.03 o 1 9 1 78.01 65.15 23.99 o 3 9 1 585.73 649.30 28.97 o 5 9 1 4.09 -32.91 21.94 o 7 9 1 43.65 36.93 20.44 o 9 9 1 5.06 19.19 28.56 o 11 9 1 15.95 43.59 22.76 o 13 9 1 187.14 194.24 88.81 o 15 9 1 512.68 556.42 57.33 o 17 9 1 7.51 -80.90 53.93 o 19 9 1 1.36 -28.99 64.27 o 21 9 1 363.94 550.05 141.24 o -20 10 1 1.20 82.26 64.06 o -18 10 1 80.12 -31.93 85.78 o -16 10 1 76.14 108.64 70.70 o -14 10 1 45.61 93.35 40.88 o -12 10 1 3.37 0.85 33.43 o -10 10 1 215.86 196.41 26.55 o -8 10 1 114.79 61.47 32.62 o -6 10 1 50.77 93.11 29.98 o -4 10 1 51.52 40.45 29.92 o -2 10 1 198.15 256.35 41.33 o 0 10 1 68.66 84.53 35.10 o 2 10 1 18.54 -7.59 34.39 o 4 10 1 1139.71 1043.16 35.73 o 6 10 1 748.79 702.44 47.76 o 8 10 1 73.07 87.15 40.41 o 10 10 1 68.38 75.87 53.12 o 12 10 1 62.37 98.12 33.92 o 14 10 1 10.50 30.81 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