data_2020308 _cell_angle_alpha 90.000 _cell_angle_beta 117.370 _cell_angle_gamma 90.000 _cell_length_a 15.1305 _cell_length_b 14.2921 _cell_length_c 11.6939 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7694 _cod_data_source_file wm5207Isup2.hkl _cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 471.76 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 0 824.46 766.11 23.98 o 4 0 0 10592.25 10233.72 220.73 o 6 0 0 24732.21 24752.18 639.54 o 8 0 0 64067.48 64748.62 1251.89 o 10 0 0 19036.27 18223.54 365.12 o 12 0 0 143.25 186.09 13.55 o 14 0 0 28510.00 27125.90 689.95 o 16 0 0 1256.75 1331.23 58.61 o 1 1 0 2091.39 2415.64 53.50 o 3 1 0 1700.21 1935.56 43.97 o 5 1 0 1665.66 1676.89 33.80 o 7 1 0 3398.85 3309.55 42.53 o 9 1 0 782.36 808.61 15.70 o 11 1 0 365.63 338.16 12.48 o 13 1 0 3560.17 3401.02 65.77 o 15 1 0 188.69 237.72 18.29 o 17 1 0 0.54 18.79 28.50 o 2 2 0 18938.10 21362.88 543.82 o 4 2 0 43006.87 44535.25 1095.33 o 6 2 0 25671.87 25797.35 362.27 o 8 2 0 13794.99 13089.34 162.11 o 10 2 0 17379.83 16621.08 236.79 o 12 2 0 12202.52 11865.74 198.03 o 14 2 0 24636.77 24294.36 416.80 o 16 2 0 22.01 47.25 17.73 o 1 3 0 27496.01 30775.79 870.18 o 3 3 0 1035.04 1188.32 22.96 o 5 3 0 73323.38 79634.25 1578.27 o 7 3 0 729.84 690.02 12.57 o 9 3 0 45.49 94.19 6.83 o 11 3 0 503.67 480.54 15.50 o 13 3 0 15402.19 14897.68 247.40 o 15 3 0 2056.72 2057.98 53.34 o 17 3 0 133.46 168.13 24.28 o 0 4 0 1255.94 1516.93 42.87 o 2 4 0 18744.81 18481.92 348.35 o 4 4 0 122462.59 134975.61 4946.46 o 6 4 0 17591.45 17933.01 252.85 o 8 4 0 89.08 120.12 6.09 o 10 4 0 20471.02 19899.50 292.37 o 12 4 0 17078.61 16354.17 296.33 o 14 4 0 23385.92 23869.33 481.54 o 16 4 0 1148.42 1298.45 44.15 o 1 5 0 61802.38 65779.77 1658.50 o 3 5 0 14520.69 15054.04 238.48 o 5 5 0 51527.59 51410.66 768.86 o 7 5 0 3970.13 3964.52 52.07 o 9 5 0 5209.27 4996.16 69.12 o 11 5 0 1383.44 1391.48 28.79 o 13 5 0 19393.20 19305.69 391.30 o 15 5 0 15645.19 16290.82 331.89 o 0 6 0 12288.67 12328.47 269.04 o 2 6 0 1009.99 948.75 21.10 o 4 6 0 32049.83 31468.81 508.96 o 6 6 0 8187.51 8378.72 110.64 o 8 6 0 12133.76 12041.88 158.68 o 10 6 0 11368.61 10746.07 156.06 o 12 6 0 87.94 79.08 12.53 o 14 6 0 5687.61 5654.89 114.97 o 16 6 0 177.78 190.26 22.19 o 1 7 0 63211.59 66268.24 995.23 o 3 7 0 195.88 234.23 8.18 o 5 7 0 13400.25 13024.21 198.25 o 7 7 0 373.84 386.62 12.03 o 9 7 0 40730.14 40682.06 573.75 o 11 7 0 436.09 435.45 18.59 o 13 7 0 8968.25 8925.20 166.43 o 15 7 0 10000.89 10638.53 253.15 o 0 8 0 7689.53 7126.59 168.85 o 2 8 0 6664.47 6350.32 95.43 o 4 8 0 711.26 636.28 17.58 o 6 8 0 227.05 235.14 10.66 o 8 8 0 12765.30 12691.21 195.49 o 10 8 0 3061.50 2836.09 52.15 o 12 8 0 1983.00 1896.85 47.04 o 14 8 0 184.39 208.76 17.13 o 1 9 0 54576.02 55835.77 808.26 o 3 9 0 1289.07 1248.80 24.57 o 5 9 0 25098.45 24699.69 360.75 o 7 9 0 1387.16 1287.42 27.00 o 9 9 0 51228.76 51485.45 774.90 o 11 9 0 4790.86 4990.06 99.02 o 13 9 0 4878.64 5024.24 109.84 o 15 9 0 6047.69 6020.94 239.51 o 0 10 0 375.69 387.18 23.16 o 2 10 0 8115.46 7717.55 107.04 o 4 10 0 415.51 379.22 17.27 o 6 10 0 58.66 75.51 8.38 o 8 10 0 2320.94 2242.08 49.20 o 10 10 0 144.44 194.30 17.46 o 12 10 0 2864.26 2782.74 66.53 o 14 10 0 327.34 360.04 29.70 o 1 11 0 9874.39 9853.59 153.31 o 3 11 0 18296.45 17720.03 281.22 o 5 11 0 52516.39 51232.88 800.59 o 7 11 0 1536.94 1457.04 34.99 o 9 11 0 11911.31 11632.04 230.06 o 11 11 0 3799.62 3773.03 82.37 o 13 11 0 14787.89 15270.58 390.19 o 0 12 0 10883.12 10613.00 234.16 o 2 12 0 312.94 317.78 15.88 o 4 12 0 2086.13 1865.15 62.46 o 6 12 0 2137.53 2131.32 57.90 o 8 12 0 182.03 164.75 15.06 o 10 12 0 146.82 147.31 15.60 o 12 12 0 2037.38 2149.39 58.72 o 1 13 0 481.92 484.84 20.56 o 3 13 0 10961.96 10458.96 195.76 o 5 13 0 27433.07 27073.96 465.43 o 7 13 0 287.57 273.11 18.03 o 9 13 0 7396.76 7413.15 150.39 o 11 13 0 3138.19 3026.62 73.41 o 0 14 0 24948.54 24689.75 631.61 o 2 14 0 1159.14 1127.40 32.18 o 4 14 0 3830.65 3609.95 76.90 o 6 14 0 8593.32 8433.18 152.60 o 8 14 0 6102.67 6250.12 141.54 o 10 14 0 2390.30 2466.39 69.04 o 1 15 0 3804.62 3583.33 80.01 o 3 15 0 5250.96 5016.20 93.08 o 5 15 0 1233.05 1249.37 35.44 o 7 15 0 106.00 125.61 18.53 o 9 15 0 15505.56 16194.37 397.34 o 0 16 0 13795.54 13426.56 391.67 o 2 16 0 1603.70 1533.53 50.19 o 4 16 0 5928.23 5930.74 130.20 o 6 16 0 235.98 286.48 22.07 o 8 16 0 10133.69 10604.63 349.03 o 1 17 0 1240.25 1228.53 44.49 o 3 17 0 893.65 848.86 35.97 o 5 17 0 127.71 149.39 23.27 o 7 17 0 18.41 48.95 52.97 o 0 18 0 680.49 730.31 63.16 o 2 18 0 2791.38 2751.24 108.03 o 4 18 0 11103.73 11690.79 388.66 o -17 1 1 8106.95 8598.81 278.45 o -15 1 1 15640.25 15324.94 266.02 o -13 1 1 118.19 165.39 11.57 o -11 1 1 88100.21 89085.46 1381.41 o -9 1 1 42487.88 42481.48 617.23 o -7 1 1 27974.96 28878.08 393.72 o -5 1 1 1500.18 1757.30 29.96 o -3 1 1 74120.36 79436.54 2225.86 o -1 1 1 101206.83 92599.41 3674.31 o 1 1 1 89.67 20.72 8.35 o 3 1 1 84587.47 91849.14 5204.69 o 5 1 1 15570.33 15787.04 270.31 o 7 1 1 68782.95 68511.06 799.41 o 9 1 1 20566.00 20117.51 261.31 o 11 1 1 282.66 312.05 12.65 o 13 1 1 9076.35 8961.89 190.15 o 15 1 1 14044.19 14228.83 291.74 o -16 2 1 1124.20 1123.01 41.47 o -14 2 1 9915.36 9557.32 198.18 o -12 2 1 17235.06 16842.77 256.72 o -10 2 1 71.50 120.98 10.22 o -8 2 1 5814.46 5482.84 68.59 o -6 2 1 8691.29 8527.32 126.99 o -4 2 1 10907.80 11528.95 170.68 o -2 2 1 12370.01 12661.60 320.42 o 0 2 1 1682.69 1684.57 32.10 o 2 2 1 32048.17 35557.65 892.68 o 4 2 1 21574.31 22312.83 398.07 o 6 2 1 241.07 334.54 8.71 o 8 2 1 5296.97 5115.13 69.16 o 10 2 1 2142.45 2028.85 33.24 o 12 2 1 8655.40 8258.21 146.62 o 14 2 1 2624.21 2604.31 60.13 o 16 2 1 365.01 432.20 32.12 o -17 3 1 7594.39 7828.67 192.88 o -15 3 1 32229.89 32780.54 619.51 o -13 3 1 430.64 422.96 18.96 o -11 3 1 12475.29 12059.12 185.41 o -9 3 1 5818.85 5657.06 76.38 o -7 3 1 38861.46 39412.80 493.98 o -5 3 1 45137.35 45165.23 702.32 o -3 3 1 9707.74 10223.48 249.20 o -1 3 1 115196.68 125094.83 3720.77 o 1 3 1 47790.25 49370.74 1674.43 o 3 3 1 222555.98 235982.28 9347.93 o 5 3 1 15877.62 16439.86 232.05 o 7 3 1 22231.89 22605.33 260.19 o 9 3 1 8969.27 8234.96 112.54 o 11 3 1 19349.23 18604.14 284.47 o 13 3 1 17119.16 16875.56 306.75 o 15 3 1 1626.82 1763.71 52.45 o -16 4 1 14995.18 15792.46 321.47 o -14 4 1 21922.23 21775.85 393.02 o -12 4 1 6867.90 6765.89 121.27 o -10 4 1 7003.53 6749.02 99.99 o -8 4 1 563.33 623.95 12.79 o -6 4 1 27577.56 28266.74 397.68 o -4 4 1 850.35 868.96 18.19 o -2 4 1 23523.95 24460.89 415.82 o 0 4 1 12781.45 13507.33 231.14 o 2 4 1 46456.15 48202.05 901.46 o 4 4 1 53054.46 55788.71 987.15 o 6 4 1 5451.53 5344.30 71.30 o 8 4 1 2638.83 2605.05 36.08 o 10 4 1 204.56 212.47 9.57 o 12 4 1 14599.48 14411.95 294.66 o 14 4 1 271.67 292.08 22.44 o 16 4 1 2813.61 3199.13 111.98 o -17 5 1 1188.71 1218.41 45.35 o -15 5 1 15777.54 15885.61 323.81 o -13 5 1 538.34 549.13 21.71 o -11 5 1 10572.70 10203.36 158.64 o -9 5 1 26.31 34.19 5.48 o -7 5 1 11491.94 10492.31 141.71 o -5 5 1 77992.77 74320.42 1818.99 o -3 5 1 10688.70 10855.60 166.60 o -1 5 1 7042.10 6660.35 109.04 o 1 5 1 797.61 783.10 18.03 o 3 5 1 103909.01 108897.38 2727.56 o 5 5 1 191.52 223.27 7.28 o 7 5 1 1932.53 1851.74 28.34 o 9 5 1 7285.58 7105.81 98.59 o 11 5 1 19840.77 19605.57 323.90 o 13 5 1 7247.39 7006.78 148.94 o 15 5 1 76.27 109.23 16.72 o -16 6 1 24105.83 25119.93 540.76 o -14 6 1 2594.96 2502.18 54.64 o -12 6 1 2089.96 2055.26 41.33 o -10 6 1 50471.79 51070.90 742.77 o -8 6 1 4417.21 4377.16 67.80 o -6 6 1 12127.93 12022.53 157.25 o -4 6 1 314.32 283.88 8.62 o -2 6 1 66505.45 68765.69 1219.50 o 0 6 1 5103.35 5136.98 86.47 o 2 6 1 64803.11 65617.33 981.14 o 4 6 1 70079.59 70806.78 958.54 o 6 6 1 1745.44 1808.95 27.73 o 8 6 1 36006.72 35937.82 465.25 o 10 6 1 3174.16 2979.84 52.08 o 12 6 1 1481.09 1626.66 47.51 o 14 6 1 3455.50 3450.98 76.04 o -15 7 1 904.17 917.77 32.74 o -13 7 1 106.88 131.14 12.71 o -11 7 1 7458.10 7308.01 126.31 o -9 7 1 36.37 63.38 7.30 o -7 7 1 7936.07 7575.02 106.67 o -5 7 1 16973.43 17620.45 285.00 o -3 7 1 10664.36 10818.93 160.23 o -1 7 1 9519.85 9238.66 136.41 o 1 7 1 1702.71 1672.03 33.56 o 3 7 1 393.91 378.00 14.57 o 5 7 1 1579.08 1570.05 26.06 o 7 7 1 8831.41 8577.89 117.71 o 9 7 1 6271.69 6107.62 98.20 o 11 7 1 3665.64 3679.43 68.43 o 13 7 1 4613.02 4516.55 106.64 o 15 7 1 10.33 41.69 19.34 o -16 8 1 14107.57 14078.97 362.32 o -14 8 1 66.44 138.40 17.58 o -12 8 1 13009.13 12750.57 262.02 o -10 8 1 48212.08 48378.78 729.53 o -8 8 1 28.14 62.45 8.18 o -6 8 1 7638.48 7200.05 111.71 o -4 8 1 13.02 64.02 9.20 o -2 8 1 124425.39 122732.26 2931.34 o 0 8 1 30650.64 30369.54 414.76 o 2 8 1 26855.30 27415.76 386.15 o 4 8 1 17738.32 17328.10 272.92 o 6 8 1 14354.27 13926.57 229.83 o 8 8 1 64893.24 64467.73 968.76 o 10 8 1 15.10 39.68 9.04 o 12 8 1 3264.67 3196.28 72.23 o 14 8 1 347.58 362.07 24.20 o -15 9 1 713.99 711.68 55.27 o -13 9 1 189.22 186.10 15.68 o -11 9 1 1.65 25.44 10.86 o -9 9 1 187.79 185.48 15.68 o -7 9 1 15675.28 15147.23 241.16 o -5 9 1 715.97 717.59 24.32 o -3 9 1 3884.23 3706.56 58.50 o -1 9 1 7766.59 7435.41 115.80 o 1 9 1 147.00 139.99 7.41 o 3 9 1 10265.93 9546.30 147.79 o 5 9 1 1102.93 1002.10 24.02 o 7 9 1 18784.82 18152.61 276.95 o 9 9 1 1424.26 1384.91 31.36 o 11 9 1 26.46 50.99 11.94 o 13 9 1 3204.26 3136.51 78.20 o -14 10 1 12414.84 12100.03 273.18 o -12 10 1 17129.21 16813.34 340.33 o -10 10 1 14875.11 14527.41 255.09 o -8 10 1 998.61 1023.67 27.73 o -6 10 1 43116.36 42058.95 656.35 o -4 10 1 11.81 39.63 8.15 o -2 10 1 34902.63 34544.66 487.04 o 0 10 1 10711.10 10399.72 167.52 o 2 10 1 9793.68 9354.63 156.24 o 4 10 1 17479.34 17050.32 260.46 o 6 10 1 8606.82 8403.82 149.14 o 8 10 1 18050.59 17635.86 292.28 o 10 10 1 1402.77 1308.53 33.86 o 12 10 1 26393.71 26523.88 612.53 o 14 10 1 172.02 235.09 25.02 o -13 11 1 88.75 99.21 15.70 o -11 11 1 1794.91 1768.29 58.99 o -9 11 1 678.59 666.37 24.31 o -7 11 1 293.91 259.75 23.73 o -5 11 1 43.16 85.67 12.32 o -3 11 1 2321.75 2179.96 41.88 o -1 11 1 8.82 48.61 8.95 o 1 11 1 159.44 160.20 11.91 o 3 11 1 19634.17 19611.91 323.84 o 5 11 1 557.63 521.60 17.90 o 7 11 1 5.80 20.64 9.45 o 9 11 1 469.88 539.97 27.70 o 11 11 1 75.97 133.08 16.48 o 13 11 1 55.41 90.28 19.63 o -12 12 1 7332.46 7603.17 183.19 o -10 12 1 423.73 461.69 20.68 o -8 12 1 7296.46 7028.23 129.48 o -6 12 1 70223.86 71840.13 1166.18 o -4 12 1 1455.60 1432.56 33.83 o -2 12 1 7282.19 6986.08 116.65 o 0 12 1 2793.15 2828.98 51.52 o 2 12 1 22736.14 21914.79 377.81 o 4 12 1 13081.26 12755.47 214.96 o 6 12 1 1350.17 1249.54 36.00 o 8 12 1 7990.35 7812.06 166.97 o 10 12 1 143.01 161.85 17.71 o 12 12 1 37908.09 40309.58 1014.35 o -13 13 1 387.85 374.98 83.06 o -11 13 1 2396.07 2289.03 109.28 o -9 13 1 1367.25 1269.99 35.47 o -7 13 1 10583.19 10061.72 187.80 o -5 13 1 579.57 533.07 23.69 o -3 13 1 139.97 177.57 13.57 o -1 13 1 6599.87 6387.40 118.26 o 1 13 1 4328.60 4174.58 77.59 o 3 13 1 6769.76 6479.29 125.57 o 5 13 1 7917.81 7611.15 139.03 o 7 13 1 6162.45 6010.98 155.45 o 9 13 1 90.81 79.10 16.61 o 11 13 1 474.88 451.10 45.52 o -12 14 1 610.72 601.00 56.10 o -10 14 1 4498.30 4403.94 124.95 o -8 14 1 6141.67 6321.10 136.83 o -6 14 1 19722.76 19364.69 352.49 o -4 14 1 1395.93 1380.92 44.23 o -2 14 1 6463.51 6238.03 111.84 o 0 14 1 7837.41 7603.58 145.15 o 2 14 1 5132.10 5062.10 92.95 o 4 14 1 4811.11 4659.52 90.76 o 6 14 1 6284.57 6181.91 128.09 o 8 14 1 9110.48 8910.01 161.00 o 10 14 1 1371.32 1329.95 47.48 o -9 15 1 2560.46 2648.04 89.55 o -7 15 1 8612.64 8654.38 243.16 o -5 15 1 1359.24 1407.63 40.16 o -3 15 1 1787.70 1821.68 56.25 o -1 15 1 16883.66 16690.00 304.61 o 1 15 1 285.11 301.58 21.74 o 3 15 1 782.02 811.00 28.77 o 5 15 1 957.80 971.92 36.60 o 7 15 1 13890.66 13981.18 334.28 o 9 15 1 1994.40 2048.25 65.14 o -8 16 1 2161.15 2188.06 61.68 o -6 16 1 1177.74 1256.19 41.35 o -4 16 1 689.87 710.60 30.61 o -2 16 1 6392.50 6232.04 146.53 o 0 16 1 2818.51 2759.57 74.96 o 2 16 1 77.23 123.53 17.48 o 4 16 1 309.23 299.09 21.94 o 6 16 1 4810.40 4749.59 113.45 o 8 16 1 3500.06 3457.93 91.40 o -7 17 1 4400.37 4612.98 162.44 o -5 17 1 6316.88 6308.81 192.38 o -3 17 1 9082.83 8970.39 177.79 o -1 17 1 17084.38 17290.74 615.47 o 1 17 1 660.41 777.94 32.94 o 3 17 1 5015.71 4943.39 130.71 o 5 17 1 1489.87 1566.66 59.44 o -4 18 1 4.47 -13.21 20.89 o -2 18 1 1149.60 1087.58 47.14 o 0 18 1 82.73 58.15 27.67 o 2 18 1 310.67 327.04 26.76 o -18 0 2 7419.39 7969.29 349.10 o -16 0 2 679.99 671.34 31.88 o -14 0 2 44415.84 44088.48 938.83 o -12 0 2 48801.30 49240.98 1129.23 o -10 0 2 15620.55 14954.69 282.73 o -8 0 2 38982.12 39595.82 807.83 o -6 0 2 6042.97 5911.04 151.80 o -4 0 2 57500.11 66398.70 2642.65 o -2 0 2 147941.50 156532.80 6197.79 o 0 0 2 105707.15 104194.14 5857.14 o 2 0 2 3954.21 3390.34 94.23 o 4 0 2 790.77 634.92 30.33 o 8 0 2 10980.83 10137.53 175.80 o 10 0 2 4698.29 4354.10 100.37 o 12 0 2 4790.13 4742.14 131.87 o 14 0 2 21756.72 22717.84 648.60 o 16 0 2 8104.96 8853.83 542.33 o -17 1 2 24.14 35.71 14.78 o -15 1 2 209.66 201.37 12.15 o -13 1 2 4103.98 3938.14 67.62 o -11 1 2 1120.57 1067.75 20.66 o -9 1 2 674.62 634.58 11.98 o -7 1 2 15072.17 15092.17 220.05 o -5 1 2 341.07 309.97 10.33 o -3 1 2 863.55 601.38 17.33 o -1 1 2 942.14 762.03 28.05 o 1 1 2 3101.87 3144.95 94.57 o 3 1 2 66.00 43.84 5.85 o 5 1 2 3793.00 3820.07 51.94 o 7 1 2 859.46 783.00 13.82 o 9 1 2 1478.07 1448.63 25.77 o 11 1 2 334.25 348.30 14.79 o 13 1 2 312.15 332.40 18.60 o 15 1 2 283.11 307.21 24.08 o -18 2 2 7709.78 8507.85 288.01 o -16 2 2 6863.61 6779.34 135.78 o -14 2 2 9210.93 9021.53 152.05 o -12 2 2 57592.02 58525.20 877.73 o -10 2 2 209.31 261.20 12.55 o -8 2 2 58394.40 58975.68 799.57 o -6 2 2 36567.88 38194.07 554.08 o -4 2 2 32330.37 33283.77 769.29 o -2 2 2 25709.07 25220.27 719.72 o 0 2 2 30909.97 32675.48 927.93 o 2 2 2 84362.59 93030.00 2332.75 o 4 2 2 4607.65 4684.96 89.06 o 6 2 2 90115.10 89744.14 1150.46 o 8 2 2 7144.52 7054.83 96.91 o 10 2 2 9647.04 9490.35 147.22 o 12 2 2 9768.35 9429.34 177.03 o 14 2 2 4596.43 4696.27 104.19 o 16 2 2 7392.17 8418.20 245.05 o -17 3 2 266.00 262.70 17.55 o -15 3 2 1383.65 1326.73 34.12 o -13 3 2 20008.16 19550.68 308.80 o -11 3 2 875.41 830.81 18.11 o -9 3 2 3102.00 3234.47 44.61 o -7 3 2 37022.00 36299.55 479.98 o -5 3 2 592.34 572.19 13.78 o -3 3 2 6963.79 7708.04 152.68 o -1 3 2 10534.27 10522.06 202.95 o 1 3 2 132168.11 142368.34 4613.49 o 3 3 2 1367.71 1290.94 26.24 o 5 3 2 23879.80 24504.03 308.25 o 7 3 2 9579.64 9080.29 126.54 o 9 3 2 28.80 45.17 6.41 o 11 3 2 7292.59 7139.49 117.25 o 13 3 2 83.66 99.35 13.62 o 15 3 2 87.44 151.75 20.36 o -18 4 2 5130.09 5295.81 144.01 o -16 4 2 18051.77 17972.24 343.48 o -14 4 2 406.67 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