data_2019466 _cell_angle_alpha 90.000 _cell_angle_beta 90.984 _cell_angle_gamma 90.000 _cell_length_a 7.1384 _cell_length_b 18.4240 _cell_length_c 17.9070 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file wq3057Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 426.27 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 100450.48 99057.38 2897.73 o 2 0 0 23628.62 22345.21 677.07 o 3 0 0 11552.95 10839.78 378.09 o 4 0 0 1296.41 1203.37 164.53 o 5 0 0 1288.72 1209.11 187.49 o 6 0 0 1807.93 1991.58 265.93 o 7 0 0 1834.59 2182.90 309.93 o 8 0 0 852.48 889.61 246.80 o 1 1 0 25314.27 25766.50 542.07 o 2 1 0 14495.61 14159.75 365.58 o 3 1 0 61899.52 60794.32 1463.14 o 4 1 0 14608.25 13982.87 582.99 o 5 1 0 14096.38 13913.91 514.04 o 6 1 0 10332.45 10670.10 445.01 o 7 1 0 2233.94 2593.59 235.83 o 8 1 0 335.06 233.18 158.79 o 0 2 0 64720.31 65100.46 2647.79 o 1 2 0 54239.23 54035.27 1116.97 o 2 2 0 133725.52 138227.67 2839.08 o 3 2 0 14349.93 14638.78 341.96 o 4 2 0 613.69 993.54 90.48 o 5 2 0 18.65 136.22 60.92 o 6 2 0 2308.48 2139.89 196.41 o 7 2 0 2150.76 1997.47 409.41 o 8 2 0 1055.43 1165.97 193.32 o 1 3 0 619.33 654.10 32.93 o 2 3 0 3409.35 3817.91 139.17 o 3 3 0 24111.32 25125.46 556.47 o 4 3 0 11423.20 11742.46 688.48 o 5 3 0 15312.51 14724.99 441.40 o 6 3 0 4761.06 4913.94 230.73 o 7 3 0 1636.39 1491.06 186.63 o 8 3 0 423.94 498.57 151.64 o 0 4 0 89307.02 92963.48 3786.11 o 1 4 0 22680.01 23640.78 911.81 o 2 4 0 44356.29 45872.26 1122.31 o 3 4 0 9508.10 9811.75 583.76 o 4 4 0 1652.55 2091.99 164.81 o 5 4 0 111.23 230.94 85.10 o 6 4 0 1078.42 1087.77 126.63 o 7 4 0 576.28 690.59 147.76 o 8 4 0 971.03 412.95 259.23 o 1 5 0 91.10 175.43 31.09 o 2 5 0 3163.42 3116.31 97.27 o 3 5 0 10877.14 10685.37 265.17 o 4 5 0 1360.56 1271.81 145.75 o 5 5 0 3999.04 4143.97 199.37 o 6 5 0 2002.84 2040.47 167.50 o 7 5 0 480.76 604.28 121.87 o 8 5 0 79.95 158.20 136.90 o 0 6 0 19292.21 19416.50 851.35 o 1 6 0 3278.71 2967.32 167.34 o 2 6 0 798.16 932.56 80.63 o 3 6 0 2085.63 1809.83 191.31 o 4 6 0 17.86 224.58 58.80 o 5 6 0 3.83 26.92 88.35 o 6 6 0 1092.87 1045.13 128.12 o 7 6 0 224.40 275.40 108.86 o 8 6 0 540.78 392.48 156.03 o 1 7 0 344.64 332.04 38.81 o 2 7 0 1611.21 2336.72 176.45 o 3 7 0 1083.07 1171.56 95.27 o 4 7 0 189.23 162.58 61.26 o 5 7 0 496.70 650.39 96.89 o 6 7 0 230.08 228.98 87.80 o 7 7 0 289.22 223.39 122.31 o 8 7 0 0.50 97.16 108.58 o 0 8 0 5829.55 6135.45 334.80 o 1 8 0 145.72 128.58 33.36 o 2 8 0 262.81 230.14 49.95 o 3 8 0 19.64 74.61 86.09 o 4 8 0 197.46 269.58 71.66 o 5 8 0 7.44 -36.19 72.64 o 6 8 0 399.92 273.81 95.64 o 7 8 0 1.13 32.76 99.45 o 8 8 0 600.57 446.60 139.75 o 1 9 0 200.46 244.49 41.67 o 2 9 0 1688.28 1889.68 115.15 o 3 9 0 2009.82 1883.08 195.38 o 4 9 0 453.74 488.74 84.39 o 5 9 0 11.75 38.77 73.96 o 6 9 0 698.57 609.03 173.31 o 7 9 0 13.62 -33.67 97.13 o 0 10 0 4386.95 4277.79 277.41 o 1 10 0 4503.81 4398.65 152.80 o 2 10 0 5426.36 5715.15 396.81 o 3 10 0 2056.76 1903.67 162.67 o 4 10 0 99.32 269.45 116.72 o 5 10 0 38.97 25.90 80.02 o 6 10 0 11.15 24.46 107.42 o 7 10 0 21.12 123.10 109.81 o 1 11 0 47.53 49.42 72.16 o 2 11 0 161.96 314.23 66.77 o 3 11 0 1448.92 1196.54 119.49 o 4 11 0 3911.55 3859.50 210.42 o 5 11 0 1204.83 1124.58 135.00 o 6 11 0 2278.24 2368.10 193.44 o 7 11 0 736.73 769.17 147.92 o 0 12 0 20981.63 20877.69 700.91 o 1 12 0 7123.11 7301.09 282.49 o 2 12 0 854.10 1133.26 121.59 o 3 12 0 4527.17 4880.55 259.71 o 4 12 0 1433.01 1708.92 153.86 o 5 12 0 84.28 79.57 108.04 o 6 12 0 42.78 162.33 102.49 o 7 12 0 431.52 602.47 145.91 o 1 13 0 1653.59 1791.59 143.19 o 2 13 0 2805.07 2686.10 184.42 o 3 13 0 6375.92 6178.47 373.60 o 4 13 0 6721.59 7021.12 304.28 o 5 13 0 3888.78 3756.64 244.46 o 6 13 0 4185.72 3853.91 301.35 o 7 13 0 269.60 450.27 160.37 o 0 14 0 12600.64 13367.88 410.28 o 1 14 0 19806.50 19774.14 554.97 o 2 14 0 9653.10 9957.02 391.65 o 3 14 0 8449.19 8364.84 336.93 o 4 14 0 212.72 188.51 96.87 o 5 14 0 322.06 143.87 116.31 o 6 14 0 1122.45 839.13 171.09 o 1 15 0 959.50 815.99 103.03 o 2 15 0 9368.28 9298.01 505.01 o 3 15 0 10055.68 9475.62 413.08 o 4 15 0 10238.91 11047.51 474.62 o 5 15 0 3620.53 3560.83 302.28 o 6 15 0 1584.98 1497.10 208.28 o 0 16 0 12626.99 13582.96 617.95 o 1 16 0 20047.94 20543.24 684.99 o 2 16 0 7227.25 7576.83 345.05 o 3 16 0 1535.98 1603.81 237.23 o 4 16 0 19.37 -84.77 97.90 o 5 16 0 5.60 100.47 118.47 o 6 16 0 682.17 619.59 166.97 o 1 17 0 1682.24 1465.47 256.36 o 2 17 0 8415.94 7944.01 367.41 o 3 17 0 4760.42 4759.18 321.89 o 4 17 0 4073.37 4702.73 624.64 o 5 17 0 2995.24 3568.75 416.11 o 0 18 0 11671.82 13018.94 778.65 o 1 18 0 10877.37 12078.77 527.51 o 2 18 0 1850.93 1683.57 296.54 o 3 18 0 2872.20 2952.13 525.16 o 4 18 0 422.39 432.81 147.63 o 5 18 0 34.01 177.13 137.06 o 1 19 0 737.83 1120.87 189.03 o 2 19 0 2472.10 2050.89 327.15 o 3 19 0 3676.02 2871.63 384.54 o 4 19 0 3497.44 3803.33 451.50 o 0 20 0 2839.62 4124.74 474.46 o 1 20 0 4999.78 4779.45 524.20 o 2 20 0 2457.62 2221.16 348.19 o 3 20 0 871.30 1216.76 288.88 o 1 21 0 244.89 360.21 167.60 o 2 21 0 861.99 1186.15 292.71 o 0 22 0 1297.05 1046.49 308.02 o 1 22 0 1144.75 1332.27 233.85 o -8 1 1 30.94 20.44 120.19 o -7 1 1 99.58 184.61 108.86 o -6 1 1 13.09 5.31 83.74 o -5 1 1 326.16 344.29 75.46 o -4 1 1 1339.13 1613.27 121.50 o -3 1 1 40.96 55.42 25.44 o -2 1 1 9893.14 11423.39 235.23 o -1 1 1 702.93 616.09 31.94 o 0 1 1 3535.37 3703.85 183.66 o 1 1 1 101.07 204.41 29.24 o 2 1 1 23755.26 23914.14 888.65 o 3 1 1 11533.67 11945.54 334.23 o 4 1 1 40.15 159.56 63.13 o 5 1 1 599.78 670.15 108.20 o 6 1 1 100.33 76.28 87.98 o 7 1 1 29.07 -69.90 95.87 o 8 1 1 3.97 -153.19 102.13 o -8 2 1 0.80 -99.65 108.12 o -7 2 1 7.55 150.35 108.12 o -6 2 1 524.35 474.53 113.42 o -5 2 1 1907.08 2381.12 232.86 o -4 2 1 9609.99 10331.96 270.84 o -3 2 1 3761.26 3828.22 152.15 o -2 2 1 5044.83 4751.80 113.27 o -1 2 1 7097.54 6954.46 143.47 o 0 2 1 1986.42 2043.26 54.01 o 1 2 1 3515.07 4131.35 120.31 o 2 2 1 35604.64 37674.75 912.35 o 3 2 1 80.42 188.98 41.76 o 4 2 1 2909.39 3005.72 147.01 o 5 2 1 3741.14 4098.99 188.10 o 6 2 1 1068.01 1188.95 152.15 o 7 2 1 213.48 316.89 127.08 o 8 2 1 135.10 1.85 114.79 o -8 3 1 294.16 423.08 148.14 o -7 3 1 931.99 1013.22 163.69 o -6 3 1 2183.46 2308.96 172.30 o -5 3 1 1194.77 1298.17 121.95 o -4 3 1 1285.03 1651.23 123.71 o -3 3 1 3416.52 3642.69 134.23 o -2 3 1 97.94 140.69 24.92 o -1 3 1 2762.67 2968.82 83.33 o 0 3 1 10882.81 10552.15 233.33 o 1 3 1 4933.64 5135.11 148.10 o 2 3 1 7896.98 7918.79 225.68 o 3 3 1 18422.64 17427.12 463.54 o 4 3 1 7941.86 8388.15 294.23 o 5 3 1 2216.57 2115.30 146.70 o 6 3 1 515.44 529.07 289.84 o 7 3 1 156.27 219.97 114.77 o 8 3 1 114.54 12.85 120.03 o -8 4 1 104.25 121.77 161.66 o -7 4 1 136.40 180.95 96.62 o -6 4 1 2797.02 2865.26 245.00 o -5 4 1 4711.35 4750.14 211.87 o -4 4 1 22839.35 23142.07 532.78 o -3 4 1 25090.28 24808.23 654.72 o -2 4 1 30342.44 30087.10 647.69 o -1 4 1 11283.47 10435.80 460.95 o 0 4 1 15025.63 15548.95 395.13 o 1 4 1 394.77 452.41 40.98 o 2 4 1 5251.21 5807.77 181.01 o 3 4 1 2272.95 2515.34 122.76 o 4 4 1 681.29 744.46 81.10 o 5 4 1 3668.87 3484.69 176.99 o 6 4 1 3040.82 3169.16 200.40 o 7 4 1 2740.56 2979.96 429.50 o 8 4 1 1027.07 1144.41 190.99 o -8 5 1 1752.33 1653.38 216.87 o -7 5 1 2530.07 2627.94 203.33 o -6 5 1 2243.79 2139.76 166.35 o -5 5 1 1231.48 1415.86 124.43 o -4 5 1 6625.80 6656.30 195.75 o -3 5 1 1416.07 1478.26 169.31 o -2 5 1 6427.40 6548.85 172.39 o -1 5 1 14773.94 14387.82 331.70 o 0 5 1 21583.25 21532.80 572.32 o 1 5 1 78400.27 79587.84 1885.49 o 2 5 1 46850.93 46661.32 984.17 o 3 5 1 14943.68 14801.40 408.66 o 4 5 1 1810.33 1662.64 134.86 o 5 5 1 3940.00 4085.78 218.09 o 6 5 1 124.79 70.90 77.74 o 7 5 1 30.89 153.16 132.60 o 8 5 1 753.79 838.56 181.10 o -8 6 1 0.27 123.62 112.64 o -7 6 1 138.77 236.01 130.93 o -6 6 1 5448.34 4969.73 236.58 o -5 6 1 11891.31 12179.11 389.52 o -4 6 1 25983.51 25411.07 584.86 o -3 6 1 29337.94 30044.24 768.02 o -2 6 1 31726.59 32175.79 697.89 o -1 6 1 72842.88 71600.99 1648.27 o 0 6 1 5692.80 5241.81 163.22 o 1 6 1 635.87 574.72 39.90 o 2 6 1 2519.98 2498.08 115.26 o 3 6 1 4348.37 4440.63 172.30 o 4 6 1 7421.98 6615.52 237.38 o 5 6 1 8268.38 8147.24 291.60 o 6 6 1 4361.83 4753.83 244.15 o 7 6 1 2131.39 2751.98 311.80 o 8 6 1 1617.91 1760.87 229.68 o -8 7 1 1551.07 1916.73 230.82 o -7 7 1 4234.14 4407.27 265.97 o -6 7 1 3467.03 3635.74 223.72 o -5 7 1 1833.87 1745.20 142.73 o -4 7 1 4760.11 4757.28 165.41 o -3 7 1 273.23 306.41 43.26 o -2 7 1 12384.46 12403.25 302.99 o -1 7 1 17425.11 16951.12 395.66 o 0 7 1 46396.43 47086.75 1157.87 o 1 7 1 70256.19 67035.77 2310.96 o 2 7 1 81741.95 82124.84 1969.80 o 3 7 1 23686.98 22913.65 610.91 o 4 7 1 2090.17 2132.98 141.72 o 5 7 1 2302.11 2027.27 152.43 o 6 7 1 637.29 587.98 108.14 o 7 7 1 1228.29 1459.67 163.67 o 8 7 1 594.55 556.99 163.27 o -8 8 1 1.95 83.53 116.81 o -7 8 1 330.32 362.22 116.04 o -6 8 1 2917.71 2760.72 230.89 o -5 8 1 9599.36 9801.30 343.42 o -4 8 1 18187.56 18218.77 524.41 o -3 8 1 38942.79 38810.19 854.35 o -2 8 1 50202.80 49173.04 1061.21 o -1 8 1 19383.37 19232.93 520.51 o 0 8 1 33685.25 34673.27 872.78 o 1 8 1 1301.28 1279.80 70.33 o 2 8 1 2243.47 2227.09 126.20 o 3 8 1 12230.81 11795.01 415.20 o 4 8 1 12306.27 11887.62 373.84 o 5 8 1 9734.21 9686.32 340.71 o 6 8 1 6444.08 6762.11 286.81 o 7 8 1 2286.69 2252.81 198.23 o 8 8 1 749.38 1038.41 164.30 o -7 9 1 2194.58 2336.52 416.08 o -6 9 1 5347.58 5511.99 483.90 o -5 9 1 5160.60 5234.80 238.47 o -4 9 1 958.70 957.87 105.65 o -3 9 1 342.85 421.32 70.90 o -2 9 1 5081.08 5235.53 170.55 o -1 9 1 17074.47 17544.29 523.01 o 0 9 1 71672.18 72078.26 1515.45 o 1 9 1 48317.48 45989.91 991.26 o 2 9 1 25527.26 25436.73 578.93 o 3 9 1 27765.30 28139.58 748.60 o 4 9 1 10130.07 9381.99 320.99 o 5 9 1 390.63 428.17 101.82 o 6 9 1 48.37 162.44 91.84 o 7 9 1 545.44 592.48 145.51 o -7 10 1 252.09 391.82 125.29 o -6 10 1 744.45 833.31 127.73 o -5 10 1 8854.96 8643.38 327.06 o -4 10 1 14049.89 13569.59 575.47 o -3 10 1 24795.51 24884.38 684.31 o -2 10 1 17171.40 15701.95 394.92 o -1 10 1 27977.95 29501.87 1056.57 o 0 10 1 3991.32 4132.25 137.35 o 1 10 1 44.82 68.10 34.84 o 2 10 1 519.62 768.82 147.97 o 3 10 1 3467.95 3357.26 247.04 o 4 10 1 12549.21 12305.72 825.57 o 5 10 1 4013.00 3928.82 356.05 o 6 10 1 4257.47 4334.69 255.90 o 7 10 1 2254.36 2244.99 202.06 o -7 11 1 2012.39 2044.48 206.13 o -6 11 1 2250.72 2100.82 186.20 o -5 11 1 1481.60 1432.84 249.34 o -4 11 1 175.19 220.07 82.95 o -3 11 1 286.60 218.28 88.79 o -2 11 1 10409.63 9927.17 508.23 o -1 11 1 14256.27 14008.33 352.98 o 0 11 1 22467.58 23061.45 531.35 o 1 11 1 32126.46 31027.55 695.45 o 2 11 1 19055.43 17894.24 550.62 o 3 11 1 8383.26 8918.09 360.96 o 4 11 1 2091.30 2531.53 253.08 o 5 11 1 979.10 936.17 124.91 o 6 11 1 126.46 127.09 134.64 o 7 11 1 548.46 452.10 128.44 o -7 12 1 40.62 -11.37 122.38 o -6 12 1 429.69 196.23 127.79 o -5 12 1 3056.73 3128.92 214.74 o -4 12 1 2486.83 2488.05 272.59 o -3 12 1 7189.61 6783.15 273.12 o -2 12 1 10247.77 10048.86 480.49 o -1 12 1 16214.26 15397.53 385.43 o 0 12 1 5672.34 5956.49 189.10 o 1 12 1 47.39 112.88 51.43 o 2 12 1 247.90 262.85 66.24 o 3 12 1 1461.62 1528.67 138.50 o 4 12 1 5521.50 5721.56 262.59 o 5 12 1 3431.65 3487.61 256.14 o 6 12 1 3748.41 3449.08 234.72 o 7 12 1 941.28 994.41 166.33 o -7 13 1 294.09 524.54 256.36 o -6 13 1 848.05 1023.17 181.31 o -5 13 1 1469.98 1341.69 177.22 o -4 13 1 259.18 206.17 92.55 o -3 13 1 9.77 143.28 78.78 o -2 13 1 3202.64 3169.65 276.07 o -1 13 1 1783.16 1919.70 131.99 o 0 13 1 6886.49 6948.26 222.37 o 1 13 1 9336.41 9587.31 310.80 o 2 13 1 7837.40 7686.63 362.01 o 3 13 1 7448.77 7208.95 373.42 o 4 13 1 3869.42 3511.50 224.06 o 5 13 1 327.90 355.21 112.30 o 6 13 1 191.43 316.57 114.16 o 7 13 1 378.18 206.39 125.10 o -6 14 1 12.03 -66.45 117.32 o -5 14 1 701.15 660.94 145.93 o -4 14 1 166.46 285.02 213.32 o -3 14 1 3433.95 3388.64 261.14 o -2 14 1 3635.16 3185.21 233.54 o -1 14 1 302.78 280.24 91.32 o 0 14 1 3344.56 3300.61 132.05 o 1 14 1 1054.83 1166.84 95.65 o 2 14 1 769.42 896.52 242.43 o 3 14 1 60.49 160.71 81.94 o 4 14 1 2086.48 2082.28 212.12 o 5 14 1 877.72 852.13 139.16 o 6 14 1 1147.44 1009.84 173.64 o -6 15 1 141.15 401.34 155.13 o -5 15 1 70.06 -22.36 110.96 o -4 15 1 5.91 23.68 96.39 o -3 15 1 72.16 116.70 104.68 o -2 15 1 1992.94 1883.02 178.33 o -1 15 1 1232.64 1207.52 396.02 o 0 15 1 662.94 549.03 68.98 o 1 15 1 1411.46 1546.45 113.42 o 2 15 1 923.65 840.45 105.74 o 3 15 1 552.67 431.40 137.31 o 4 15 1 221.28 188.42 99.55 o 5 15 1 2.92 -79.60 110.96 o 6 15 1 7.23 -88.04 114.37 o -6 16 1 1.98 -65.20 123.33 o -5 16 1 6.60 -50.46 105.11 o -4 16 1 161.09 252.18 123.78 o -3 16 1 379.57 321.08 117.11 o -2 16 1 15.57 102.17 88.43 o -1 16 1 516.02 527.72 157.83 o 0 16 1 3.51 129.82 78.45 o 1 16 1 399.64 711.13 206.62 o 2 16 1 202.92 296.71 84.56 o 3 16 1 48.50 15.92 93.95 o 4 16 1 195.37 188.94 159.75 o 5 16 1 3.32 7.30 118.22 o 6 16 1 21.82 -120.43 115.75 o -5 17 1 116.47 -43.01 118.09 o -4 17 1 206.99 205.50 130.54 o -3 17 1 151.28 -27.80 106.46 o -2 17 1 40.24 -26.08 89.04 o -1 17 1 3.85 20.85 75.03 o 0 17 1 6.55 -39.90 77.01 o 1 17 1 359.37 446.94 160.70 o 2 17 1 555.16 679.17 204.71 o 3 17 1 68.66 -21.36 132.96 o 4 17 1 10.77 -32.75 109.95 o 5 17 1 57.48 -76.94 171.23 o -5 18 1 190.61 536.58 154.36 o -4 18 1 291.03 349.05 193.23 o -3 18 1 1457.30 1768.22 214.42 o -2 18 1 270.31 406.41 170.27 o -1 18 1 21.61 22.34 106.78 o 0 18 1 50.75 215.43 173.14 o 1 18 1 385.04 589.25 198.97 o 2 18 1 9.25 32.42 120.32 o 3 18 1 98.64 166.44 160.70 o 4 18 1 665.91 608.38 227.66 o 5 18 1 112.50 -154.96 164.53 o -4 19 1 5.76 28.41 124.44 o -3 19 1 158.13 170.20 137.06 o -2 19 1 1469.38 2158.03 348.19 o -1 19 1 570.19 559.42 156.24 o 0 19 1 290.13 497.22 286.97 o 1 19 1 422.52 415.15 191.31 o 2 19 1 1681.66 2206.33 248.65 o 3 19 1 1585.34 1256.94 281.23 o 4 19 1 1238.28 1321.98 300.36 o -3 20 1 1929.34 2452.65 382.63 o -2 20 1 1162.79 1350.68 290.80 o -1 20 1 1581.02 1910.48 264.01 o 0 20 1 173.86 283.34 212.36 o 1 20 1 26.01 387.70 148.69 o 2 20 1 34.99 28.70 181.75 o 3 20 1 210.58 75.22 151.67 o -2 21 1 925.03 1079.01 283.15 o -1 21 1 1066.27 1277.74 319.50 o 0 21 1 3422.23 3714.58 334.47 o 1 21 1 3634.54 4259.65 354.78 o 2 21 1 1997.14 2077.67 361.58 o -1 22 1 2632.06 3279.13 464.89 o 0 22 1 1122.60 1483.63 236.64 o 1 22 1 29.58 -18.81 141.32 o -8 0 2 2400.82 2477.52 352.02 o -7 0 2 4176.18 3692.37 396.02 o -6 0 2 10089.59 10162.62 616.03 o -5 0 2 14348.25 13721.07 719.34 o -4 0 2 3314.67 3228.59 142.09 o -3 0 2 7487.85 7099.70 218.68 o -2 0 2 177975.72 189941.03 4505.88 o -1 0 2 9291.94 8215.89 213.71 o 0 0 2 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