data_2240380 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.1572 _cell_length_b 17.2320 _cell_length_c 17.2966 _exptl_crystal_F_000 2304.00 _reflns_d_resolution_high 0.7391 _cod_data_source_file yk2105Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AX0335_multiscan_o in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 846.18 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 589682.88 518958.50 5030.42 o 4 0 0 137916.48 140224.41 1157.92 o 6 0 0 18876.29 19702.38 178.05 o 8 0 0 3806.68 4795.69 57.55 o 10 0 0 71334.05 75031.53 717.32 o 12 0 0 63531.69 60524.47 1657.08 o 14 0 0 116977.33 122189.80 2194.66 o 16 0 0 82028.88 84341.54 1592.83 o 18 0 0 35899.25 36560.93 993.07 o 20 0 0 10885.83 11165.10 494.40 o 22 0 0 2114.56 2189.59 297.07 o 1 1 0 8.19 82.27 41.13 o 2 1 0 2579.34 2579.92 37.35 o 3 1 0 83.85 71.67 21.17 o 4 1 0 2811.51 2930.74 50.27 o 5 1 0 43.73 21.26 23.44 o 6 1 0 18648.70 19768.80 191.59 o 7 1 0 25.81 36.07 24.17 o 8 1 0 1147.82 1087.83 49.65 o 9 1 0 4.00 -17.18 23.08 o 10 1 0 1857.69 1715.17 47.43 o 11 1 0 283.24 234.79 42.39 o 12 1 0 1959.37 1763.85 73.50 o 13 1 0 243.67 244.57 45.58 o 14 1 0 365.72 303.03 83.30 o 15 1 0 0.25 75.44 56.19 o 16 1 0 22.24 -34.19 60.29 o 17 1 0 181.79 325.97 74.95 o 18 1 0 11.20 -33.95 103.97 o 19 1 0 504.07 591.91 132.12 o 20 1 0 779.47 960.56 181.49 o 21 1 0 413.10 537.57 153.37 o 22 1 0 204.45 142.89 150.01 o 23 1 0 106.11 -27.23 152.74 o 0 2 0 716013.81 519135.22 5098.16 o 1 2 0 27.52 85.07 12.40 o 2 2 0 646592.69 560970.88 3912.14 o 3 2 0 5.86 42.15 14.75 o 4 2 0 28201.51 29081.87 222.95 o 5 2 0 583.29 651.68 37.88 o 6 2 0 63124.65 65383.74 574.95 o 7 2 0 232.81 218.23 33.43 o 8 2 0 7155.54 8124.23 106.00 o 9 2 0 271.01 249.08 31.37 o 10 2 0 52692.33 54034.67 422.50 o 11 2 0 241.88 196.22 46.96 o 12 2 0 75883.99 76247.35 872.34 o 13 2 0 5.98 -45.83 45.83 o 14 2 0 85159.24 85688.97 740.33 o 15 2 0 140.08 262.99 62.06 o 16 2 0 80935.00 80909.73 812.72 o 17 2 0 37.76 217.19 69.45 o 18 2 0 37823.77 37567.50 713.22 o 19 2 0 2.17 84.39 112.79 o 20 2 0 14652.73 14489.61 456.76 o 21 2 0 24.95 -162.41 162.41 o 22 2 0 1351.81 1315.15 184.93 o 23 2 0 0.20 -70.61 148.18 o 1 3 0 61.89 -1.42 18.37 o 2 3 0 1188.40 1213.74 42.62 o 3 3 0 38.50 48.08 20.41 o 4 3 0 35666.01 35501.69 253.74 o 5 3 0 844.69 868.77 23.08 o 6 3 0 39522.42 39463.73 393.15 o 7 3 0 801.52 723.48 50.04 o 8 3 0 30367.64 30634.33 321.59 o 9 3 0 834.74 782.95 43.36 o 10 3 0 17949.33 18373.31 213.35 o 11 3 0 42.05 -22.68 43.41 o 12 3 0 13075.62 13272.65 188.57 o 13 3 0 155.39 176.12 53.81 o 14 3 0 434.38 456.73 51.93 o 15 3 0 100.16 93.52 43.26 o 16 3 0 39.84 88.99 71.15 o 17 3 0 205.51 245.38 71.01 o 18 3 0 2474.85 2500.43 142.32 o 19 3 0 449.33 461.22 133.16 o 20 3 0 2969.67 3086.04 207.92 o 21 3 0 416.21 339.75 173.52 o 22 3 0 4599.02 4812.32 287.52 o 23 3 0 496.35 639.89 240.56 o 0 4 0 144799.02 141627.02 1356.10 o 1 4 0 88.31 155.14 27.00 o 2 4 0 76260.95 75001.08 530.26 o 3 4 0 115.40 131.98 23.43 o 4 4 0 140306.77 140571.33 980.59 o 5 4 0 145.70 193.82 20.19 o 6 4 0 15555.73 14931.65 115.30 o 7 4 0 2043.89 2129.05 40.02 o 8 4 0 3958.34 4729.29 107.76 o 9 4 0 137.16 199.51 35.85 o 10 4 0 39019.27 39436.99 395.47 o 11 4 0 27.51 59.06 47.79 o 12 4 0 67194.05 68732.92 613.28 o 13 4 0 31.09 26.42 49.73 o 14 4 0 53443.69 53524.96 453.60 o 15 4 0 117.63 83.27 45.27 o 16 4 0 56627.84 56260.68 506.28 o 17 4 0 82.46 134.34 84.20 o 18 4 0 35506.86 34995.34 494.90 o 19 4 0 190.20 220.46 121.73 o 20 4 0 11676.05 12034.16 357.55 o 21 4 0 197.09 340.68 176.90 o 22 4 0 812.76 878.97 210.12 o 1 5 0 210.31 214.38 27.27 o 2 5 0 3841.92 3630.68 55.45 o 3 5 0 221.18 233.09 27.31 o 4 5 0 24376.65 22922.01 184.59 o 5 5 0 369.56 464.66 32.15 o 6 5 0 62670.26 63052.27 487.57 o 7 5 0 651.85 645.81 27.17 o 8 5 0 65170.38 67291.55 453.76 o 9 5 0 84.59 49.96 35.36 o 10 5 0 62405.58 62749.98 634.31 o 11 5 0 120.21 21.94 52.72 o 12 5 0 14844.48 15102.04 216.77 o 13 5 0 111.37 151.56 46.31 o 14 5 0 3870.66 4006.01 93.63 o 15 5 0 3.64 12.54 45.96 o 16 5 0 1954.87 2067.31 85.72 o 17 5 0 123.64 180.24 56.69 o 18 5 0 5494.12 5485.80 192.16 o 19 5 0 466.10 209.27 126.29 o 20 5 0 10616.32 10822.74 390.15 o 21 5 0 447.19 334.35 314.54 o 22 5 0 8709.10 8632.09 1062.31 o 0 6 0 145891.70 140642.78 1366.95 o 1 6 0 25.92 37.98 25.38 o 2 6 0 156733.48 149360.77 990.53 o 3 6 0 3.56 53.76 26.39 o 4 6 0 29476.22 27342.38 218.43 o 5 6 0 730.40 639.88 33.84 o 6 6 0 2985.65 2698.06 58.47 o 7 6 0 507.78 538.10 33.77 o 8 6 0 8006.60 8449.05 84.46 o 9 6 0 885.48 929.58 33.95 o 10 6 0 23207.81 23217.76 302.33 o 11 6 0 145.73 191.63 54.56 o 12 6 0 26949.93 27775.14 298.79 o 13 6 0 12.34 5.05 45.78 o 14 6 0 41169.55 41106.59 355.87 o 15 6 0 30.14 60.69 50.83 o 16 6 0 27332.49 26458.32 290.87 o 17 6 0 335.49 371.89 67.20 o 18 6 0 17049.95 17128.11 320.46 o 19 6 0 109.86 45.70 105.90 o 20 6 0 6702.71 6806.69 293.71 o 21 6 0 476.22 697.09 181.49 o 22 6 0 138.46 57.34 211.55 o 1 7 0 1105.70 1021.10 46.30 o 2 7 0 5659.46 4888.57 78.57 o 3 7 0 233.61 185.04 33.37 o 4 7 0 78551.27 76400.58 555.69 o 5 7 0 325.28 303.49 35.06 o 6 7 0 90692.20 90353.63 649.40 o 7 7 0 32.60 29.72 25.58 o 8 7 0 93821.03 94270.93 655.44 o 9 7 0 1.28 -26.46 28.14 o 10 7 0 55870.46 55046.67 434.55 o 11 7 0 0.70 12.71 61.08 o 12 7 0 31933.98 30644.94 292.08 o 13 7 0 161.10 58.93 49.96 o 14 7 0 4334.97 4146.46 98.90 o 15 7 0 202.98 145.64 53.47 o 16 7 0 246.52 424.54 63.25 o 17 7 0 152.92 -0.05 61.67 o 18 7 0 11115.68 10816.41 213.06 o 19 7 0 541.89 604.87 136.80 o 20 7 0 13446.06 14645.13 602.08 o 21 7 0 597.39 337.07 178.67 o 22 7 0 18939.91 19533.31 710.48 o 0 8 0 77289.39 72920.09 768.53 o 1 8 0 31.88 86.25 36.71 o 2 8 0 7781.46 5727.40 86.90 o 3 8 0 161.54 158.87 34.90 o 4 8 0 9579.23 7874.80 98.97 o 5 8 0 350.08 351.93 38.83 o 6 8 0 836.87 980.25 47.38 o 7 8 0 1233.48 1345.10 57.66 o 8 8 0 2463.26 2698.98 69.37 o 9 8 0 80.97 104.29 33.85 o 10 8 0 3561.54 3747.62 74.92 o 11 8 0 274.90 260.66 32.35 o 12 8 0 7235.75 7860.82 138.79 o 13 8 0 58.75 131.27 53.03 o 14 8 0 19740.47 19420.34 221.87 o 15 8 0 261.86 282.16 60.57 o 16 8 0 11208.50 11103.68 187.16 o 17 8 0 247.16 135.99 72.00 o 18 8 0 8298.80 8257.02 193.23 o 19 8 0 422.78 594.71 93.65 o 20 8 0 4157.78 3944.55 241.09 o 21 8 0 4.69 -82.98 153.46 o 1 9 0 938.41 976.08 52.54 o 2 9 0 20272.77 19641.41 187.79 o 3 9 0 701.16 717.64 42.76 o 4 9 0 99250.88 95784.67 651.31 o 5 9 0 183.85 128.31 36.90 o 6 9 0 156760.20 153644.67 1050.67 o 7 9 0 115.59 68.13 39.54 o 8 9 0 81774.91 81320.20 585.14 o 9 9 0 137.73 200.09 38.43 o 10 9 0 51432.81 51826.45 378.93 o 11 9 0 59.91 35.83 34.78 o 12 9 0 29670.75 29494.79 305.03 o 13 9 0 498.02 445.85 61.00 o 14 9 0 4043.16 3656.90 109.04 o 15 9 0 437.39 270.44 63.66 o 16 9 0 848.54 941.12 81.37 o 17 9 0 807.67 902.21 87.87 o 18 9 0 8961.08 9315.12 212.38 o 19 9 0 463.11 514.33 102.97 o 20 9 0 26329.36 27075.34 558.34 o 21 9 0 154.19 -161.61 171.50 o 0 10 0 11483.79 11775.00 196.09 o 1 10 0 129.10 2.85 37.93 o 2 10 0 5271.71 4858.82 96.60 o 3 10 0 442.62 402.37 42.41 o 4 10 0 418.31 304.98 42.20 o 5 10 0 81.59 69.12 42.06 o 6 10 0 20.08 130.20 42.45 o 7 10 0 14.52 40.03 40.95 o 8 10 0 478.26 707.38 45.45 o 9 10 0 130.11 171.34 40.90 o 10 10 0 646.59 596.13 48.33 o 11 10 0 57.05 66.76 38.77 o 12 10 0 4645.98 4759.92 118.03 o 13 10 0 3.19 -36.49 55.46 o 14 10 0 2144.13 2228.78 103.45 o 15 10 0 359.48 449.22 73.41 o 16 10 0 4378.02 4362.91 136.75 o 17 10 0 448.71 463.05 82.45 o 18 10 0 3078.22 3045.23 141.42 o 19 10 0 46.36 119.34 89.09 o 20 10 0 3118.39 3359.70 164.69 o 1 11 0 1364.85 1314.28 58.53 o 2 11 0 8989.45 8781.19 145.21 o 3 11 0 1078.62 1101.09 57.84 o 4 11 0 71412.38 70367.68 509.85 o 5 11 0 890.29 915.16 62.58 o 6 11 0 110478.30 110325.45 796.72 o 7 11 0 94.23 23.93 40.81 o 8 11 0 81011.78 80203.01 532.25 o 9 11 0 21.93 110.92 46.34 o 10 11 0 56875.23 54876.03 424.54 o 11 11 0 622.10 670.52 49.14 o 12 11 0 17751.91 17578.40 216.15 o 13 11 0 626.46 651.76 73.73 o 14 11 0 1542.91 1477.16 98.34 o 15 11 0 850.87 969.15 85.22 o 16 11 0 881.41 1042.46 87.78 o 17 11 0 536.04 416.93 83.40 o 18 11 0 11644.77 11615.17 245.96 o 19 11 0 213.39 297.05 94.93 o 20 11 0 21178.54 21027.25 374.44 o 0 12 0 200.49 129.01 72.97 o 1 12 0 375.71 426.80 56.94 o 2 12 0 35.93 92.78 51.60 o 3 12 0 9.76 10.85 56.39 o 4 12 0 3690.33 3638.56 116.60 o 5 12 0 287.07 288.88 54.61 o 6 12 0 1212.79 1419.82 77.56 o 7 12 0 84.69 94.82 46.03 o 8 12 0 853.46 785.61 52.69 o 9 12 0 556.11 610.63 53.64 o 10 12 0 264.57 385.00 48.49 o 11 12 0 280.17 323.71 46.83 o 12 12 0 61.23 162.71 50.98 o 13 12 0 372.44 399.85 72.33 o 14 12 0 172.74 250.63 77.43 o 15 12 0 57.80 31.18 76.14 o 16 12 0 235.68 195.51 86.52 o 17 12 0 78.53 171.12 88.01 o 18 12 0 371.27 376.87 139.72 o 19 12 0 97.38 -76.48 95.93 o 1 13 0 2373.74 2432.66 87.34 o 2 13 0 6163.65 6158.92 122.13 o 3 13 0 1595.15 1528.26 84.84 o 4 13 0 32056.94 31933.25 326.05 o 5 13 0 869.77 979.52 80.08 o 6 13 0 56955.57 58762.27 435.87 o 7 13 0 15.07 40.42 46.93 o 8 13 0 69610.69 68497.53 495.83 o 9 13 0 511.27 501.47 53.96 o 10 13 0 47142.91 45817.18 377.30 o 11 13 0 375.58 260.38 52.41 o 12 13 0 14716.19 13845.54 189.15 o 13 13 0 811.37 772.19 107.62 o 14 13 0 1919.27 1991.30 113.96 o 15 13 0 751.34 988.91 104.46 o 16 13 0 833.41 969.66 106.91 o 17 13 0 445.39 551.30 106.86 o 18 13 0 7530.56 7648.48 236.52 o 19 13 0 193.84 200.27 107.20 o 0 14 0 303.33 545.13 90.23 o 1 14 0 155.98 212.82 59.64 o 2 14 0 553.00 774.83 73.02 o 3 14 0 18.63 47.40 62.46 o 4 14 0 748.93 783.35 70.81 o 5 14 0 248.96 228.70 56.41 o 6 14 0 57.28 102.68 50.20 o 7 14 0 617.27 577.38 54.08 o 8 14 0 23.33 33.93 47.13 o 9 14 0 93.92 112.60 53.62 o 10 14 0 3064.24 3239.98 100.75 o 11 14 0 914.19 917.72 64.15 o 12 14 0 3041.49 3273.02 98.41 o 13 14 0 401.49 277.81 83.96 o 14 14 0 2649.02 2754.08 138.03 o 15 14 0 158.53 154.07 90.64 o 16 14 0 2772.87 3238.68 164.66 o 17 14 0 40.23 71.71 96.12 o 18 14 0 1806.97 1981.50 151.59 o 1 15 0 2364.62 2348.86 85.00 o 2 15 0 10917.66 10596.51 172.88 o 3 15 0 1695.59 1683.42 83.02 o 4 15 0 28281.13 29203.74 291.76 o 5 15 0 339.55 265.99 54.86 o 6 15 0 43213.33 42716.96 351.80 o 7 15 0 3.67 -49.61 49.61 o 8 15 0 44608.54 44846.33 367.01 o 9 15 0 238.02 142.24 59.15 o 10 15 0 31025.80 30929.31 319.45 o 11 15 0 830.29 630.71 73.65 o 12 15 0 14888.67 14156.58 208.63 o 13 15 0 866.86 1026.42 115.87 o 14 15 0 1804.83 1777.50 133.46 o 15 15 0 1368.13 1334.12 130.89 o 16 15 0 103.88 187.68 108.97 o 17 15 0 599.96 662.59 130.75 o 0 16 0 13349.60 13095.01 244.86 o 1 16 0 5.53 22.80 61.14 o 2 16 0 9044.52 9405.06 168.79 o 3 16 0 793.83 725.24 68.57 o 4 16 0 5021.17 5195.13 122.76 o 5 16 0 371.71 469.48 67.81 o 6 16 0 679.64 744.03 62.97 o 7 16 0 329.11 327.87 55.24 o 8 16 0 141.43 89.36 60.17 o 9 16 0 688.72 596.89 74.98 o 10 16 0 2290.98 2368.25 97.40 o 11 16 0 154.25 39.02 60.66 o 12 16 0 6613.28 7024.19 189.90 o 13 16 0 662.86 793.90 118.34 o 14 16 0 8229.30 8957.10 250.25 o 15 16 0 157.35 112.44 107.46 o 16 16 0 6675.86 7208.76 241.31 o 1 17 0 1979.77 2006.47 91.59 o 2 17 0 7976.76 8058.54 149.56 o 3 17 0 936.79 1057.94 74.25 o 4 17 0 21756.72 21325.30 233.39 o 5 17 0 252.21 235.02 60.91 o 6 17 0 28093.57 27900.58 265.44 o 7 17 0 21.45 50.07 60.53 o 8 17 0 25383.12 24713.40 281.69 o 9 17 0 20.92 -64.75 64.75 o 10 17 0 19268.46 19324.60 270.76 o 11 17 0 614.61 763.46 97.45 o 12 17 0 8885.19 8793.24 217.08 o 13 17 0 1238.94 1353.24 136.88 o 14 17 0 2327.64 2375.17 165.74 o 15 17 0 868.39 705.73 127.47 o 0 18 0 32923.35 33202.02 498.04 o 1 18 0 177.02 211.22 74.18 o 2 18 0 17476.16 17089.27 222.77 o 3 18 0 297.93 295.73 63.19 o 4 18 0 5711.79 5755.33 134.16 o 5 18 0 1210.68 1274.25 78.27 o 6 18 0 1161.21 1224.58 80.19 o 7 18 0 1141.75 1104.52 82.38 o 8 18 0 90.89 101.32 76.50 o 9 18 0 1295.82 1268.67 103.30 o 10 18 0 2737.59 3014.32 161.27 o 11 18 0 1212.01 1297.86 126.91 o 12 18 0 5364.00 5323.55 203.28 o 13 18 0 113.36 105.84 123.86 o 14 18 0 14565.74 14705.63 364.03 o 1 19 0 1065.80 1158.43 96.95 o 2 19 0 1962.65 1906.36 102.24 o 3 19 0 534.96 514.12 72.39 o 4 19 0 5303.62 5237.54 134.00 o 5 19 0 110.47 -34.98 70.35 o 6 19 0 9935.82 10152.91 206.06 o 7 19 0 0.06 -73.78 73.78 o 8 19 0 13570.95 13579.62 471.68 o 9 19 0 124.39 247.87 112.56 o 10 19 0 12024.05 11855.31 287.02 o 11 19 0 278.72 150.87 107.35 o 12 19 0 4934.51 5170.96 206.82 o 13 19 0 519.26 478.04 139.72 o 0 20 0 23694.99 23369.59 581.90 o 1 20 0 1.65 -58.09 107.87 o 2 20 0 21813.11 21433.78 359.67 o 3 20 0 366.56 154.30 94.08 o 4 20 0 7360.74 7185.32 181.62 o 5 20 0 548.30 544.23 101.65 o 6 20 0 2232.40 2170.54 138.48 o 7 20 0 1626.23 1772.31 132.70 o 8 20 0 482.41 426.81 138.84 o 9 20 0 2025.40 1966.21 153.15 o 10 20 0 1916.18 1587.88 147.65 o 11 20 0 1028.24 1271.94 138.67 o 1 21 0 99.98 192.66 107.67 o 2 21 0 854.75 746.26 122.81 o 3 21 0 105.08 9.55 152.86 o 4 21 0 1315.16 1432.72 123.43 o 5 21 0 10.24 -89.81 93.69 o 6 21 0 2744.07 2740.77 146.63 o 7 21 0 132.65 82.65 105.83 o 8 21 0 7881.82 8776.80 271.95 o 9 21 0 217.13 166.48 140.30 o 10 21 0 4817.85 5314.47 425.78 o 0 22 0 20084.03 19217.32 471.89 o 1 22 0 201.59 -9.65 112.84 o 2 22 0 19290.52 19830.56 395.73 o 3 22 0 163.84 58.39 115.68 o 4 22 0 14607.88 15282.58 419.24 o 5 22 0 550.92 481.45 120.28 o 6 22 0 1104.96 956.87 121.29 o 7 22 0 1382.43 1420.85 133.34 o 1 23 0 60.97 -29.95 142.73 o 2 23 0 651.77 872.99 151.58 o 3 23 0 0.22 136.57 137.98 o 1 0 1 170.18 205.13 10.51 o 2 0 1 658.71 692.27 15.23 o 3 0 1 254.22 306.43 11.53 o 4 0 1 148.86 155.88 13.39 o 5 0 1 566.11 612.76 16.85 o 6 0 1 1511.12 1342.55 24.44 o 7 0 1 6195.49 6462.66 54.65 o 8 0 1 118.72 128.66 13.79 o 9 0 1 963.23 1082.61 23.74 o 10 0 1 1876.95 1845.29 29.62 o 11 0 1 2431.64 2474.46 98.73 o 12 0 1 75.82 48.05 55.13 o 13 0 1 1439.29 1513.55 140.68 o 14 0 1 83.64 22.39 76.71 o 15 0 1 1289.82 1282.57 81.44 o 16 0 1 930.26 781.91 87.87 o 17 0 1 105.75 168.23 77.82 o 18 0 1 1251.76 1397.33 115.21 o 19 0 1 26.52 -92.61 92.61 o 20 0 1 746.22 641.60 138.49 o 21 0 1 173.87 -44.38 157.74 o 22 0 1 130.86 102.98 148.66 o 23 0 1 732.18 864.43 185.72 o -23 1 1 10531.30 10597.25 378.86 o -22 1 1 13541.69 12918.34 574.19 o -21 1 1 16277.38 16465.46 501.95 o -20 1 1 20417.87 20642.01 549.52 o -19 1 1 14637.38 15324.70 564.15 o -18 1 1 13686.60 13720.36 254.08 o -17 1 1 5419.84 5504.75 163.58 o -16 1 1 2748.17 2751.45 111.63 o -15 1 1 201.92 147.11 59.88 o -14 1 1 2908.69 3418.09 130.21 o -13 1 1 8934.43 9562.91 144.76 o -12 1 1 30552.33 30808.49 344.92 o -11 1 1 42115.23 42834.33 473.72 o -10 1 1 78231.99 78054.90 615.33 o -9 1 1 92418.38 92812.77 853.83 o -8 1 1 88605.67 87640.16 802.94 o -7 1 1 102581.85 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