data_2239973 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.0462 _cell_length_b 16.0462 _cell_length_c 15.3337 _exptl_crystal_F_000 1864.00 _reflns_d_resolution_high 0.7449 _[local]_cod_data_source_file wm5047Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' alja67 in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.82 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 2 0 99.69 95.28 21.05 o -1 3 0 14722.59 14426.77 183.03 o 1 3 0 43748.86 42518.57 654.48 o 3 3 0 25451.84 26776.47 244.86 o -2 4 0 11340.76 11286.87 147.56 o 0 4 0 145788.41 148655.98 1600.78 o 2 4 0 21668.91 21521.46 221.41 o 4 4 0 4207.68 4491.56 95.01 o -3 5 0 567.49 719.14 28.80 o -1 5 0 121497.85 119775.26 1167.08 o 1 5 0 23059.02 23922.92 297.26 o 3 5 0 68754.23 67676.11 547.69 o 5 5 0 17021.68 17483.84 205.03 o -4 6 0 346.82 233.56 15.71 o -2 6 0 4875.39 4622.47 72.63 o 0 6 0 9952.29 9562.05 144.77 o 2 6 0 19192.71 18785.77 216.87 o 4 6 0 5624.41 4799.55 82.74 o 6 6 0 205.20 106.76 24.26 o -5 7 0 63813.91 65215.68 665.29 o -3 7 0 46100.55 47984.39 558.06 o -1 7 0 50303.77 51387.36 540.48 o 1 7 0 5048.02 5621.18 117.33 o 3 7 0 2611.05 2696.49 59.35 o 5 7 0 611.01 650.52 36.27 o 7 7 0 40924.34 39292.46 615.75 o -6 8 0 30956.09 29913.12 423.00 o -4 8 0 23742.11 24112.60 341.85 o -2 8 0 52675.88 48978.67 476.29 o 0 8 0 187.91 228.58 33.68 o 2 8 0 10653.29 9912.91 144.34 o 4 8 0 374.21 288.72 23.35 o 6 8 0 697.19 893.13 69.16 o 8 8 0 2189.30 2137.39 73.02 o -7 9 0 7.81 -3.08 27.44 o -5 9 0 936.09 917.92 79.08 o -3 9 0 20877.82 20461.25 301.65 o -1 9 0 19336.19 19653.49 287.78 o 1 9 0 51146.70 51814.54 793.62 o 3 9 0 18608.08 18738.88 230.35 o 5 9 0 17666.09 17528.62 230.68 o 7 9 0 13087.88 13721.04 220.30 o 9 9 0 805.84 744.79 60.66 o -8 10 0 11936.24 11837.84 204.54 o -6 10 0 1715.05 1835.94 92.96 o -4 10 0 121.28 136.64 23.03 o -2 10 0 2027.48 2156.90 52.35 o 0 10 0 1101.91 1258.07 91.02 o 2 10 0 18238.09 18328.32 287.58 o 4 10 0 3106.03 3224.88 70.36 o 6 10 0 50927.73 51375.93 579.67 o 8 10 0 436.42 353.49 33.72 o 10 10 0 12814.30 13284.36 262.65 o -9 11 0 1324.32 1452.94 89.84 o -7 11 0 14557.98 14390.32 327.22 o -5 11 0 2427.12 2315.95 101.95 o -3 11 0 7759.44 7875.12 231.36 o -1 11 0 79.93 44.09 14.90 o 1 11 0 3974.74 3851.55 110.47 o 3 11 0 819.14 912.72 39.05 o 5 11 0 12109.48 12569.31 177.79 o 7 11 0 18523.41 19392.82 283.79 o 9 11 0 2987.15 3060.19 110.12 o 11 11 0 8631.18 8586.61 253.95 o -10 12 0 3.35 23.02 25.35 o -8 12 0 11550.59 12129.44 290.07 o -6 12 0 13449.71 13742.29 309.07 o -4 12 0 8390.70 8216.00 164.62 o -2 12 0 27795.13 28531.61 461.76 o 0 12 0 2598.35 2401.59 105.95 o 2 12 0 3563.24 3752.48 106.24 o 4 12 0 5125.78 5024.46 91.44 o 6 12 0 9855.85 9819.57 167.18 o 8 12 0 555.29 557.41 48.19 o 10 12 0 19578.62 19989.96 419.68 o 12 12 0 1656.40 1912.51 121.32 o -11 13 0 1882.42 1783.09 119.53 o -9 13 0 1549.37 1509.70 98.23 o -7 13 0 6338.04 6340.65 205.92 o -5 13 0 11047.81 11489.38 339.14 o -3 13 0 31445.55 31650.50 550.83 o -1 13 0 469.30 549.48 62.93 o 1 13 0 43879.32 47312.35 742.12 o 3 13 0 11198.13 11133.81 168.35 o 5 13 0 111.84 109.99 28.82 o 7 13 0 224.26 217.78 33.54 o 9 13 0 15803.47 16461.21 295.72 o 11 13 0 1014.14 1038.71 84.96 o 13 13 0 5276.75 5119.54 213.11 o -12 14 0 11954.35 12368.77 351.77 o -10 14 0 3966.97 3930.58 181.61 o -8 14 0 1816.13 2004.57 118.16 o -6 14 0 233.40 195.30 43.37 o -4 14 0 3959.18 3830.05 162.30 o -2 14 0 456.23 399.66 76.62 o 0 14 0 15192.71 15548.26 360.07 o 2 14 0 17671.48 17895.38 344.32 o 4 14 0 2431.83 2519.88 82.40 o 6 14 0 22657.74 23674.70 387.18 o 8 14 0 3137.34 3149.10 115.68 o 10 14 0 2076.59 2155.62 110.44 o 12 14 0 0.87 62.42 56.45 o 14 14 0 5282.62 4975.02 223.66 o -13 15 0 7596.51 6690.13 432.02 o -11 15 0 2735.68 2648.32 156.27 o -9 15 0 6318.06 5898.17 215.85 o -7 15 0 1118.75 1131.05 92.51 o -5 15 0 5916.61 6202.73 218.79 o -3 15 0 4163.82 4397.64 214.33 o -1 15 0 0.71 6.54 34.66 o 1 15 0 7183.53 7326.15 209.07 o 3 15 0 297.45 275.53 32.72 o 5 15 0 7882.79 7865.90 212.30 o 7 15 0 243.63 236.90 45.59 o 9 15 0 3878.56 4111.86 160.27 o 11 15 0 3997.86 4048.96 187.43 o 13 15 0 2806.29 3101.45 173.64 o -12 16 0 2859.99 2587.07 196.76 o -10 16 0 247.07 224.02 68.52 o -8 16 0 8274.01 8142.09 266.36 o -6 16 0 4752.28 4877.64 200.05 o -4 16 0 9785.97 9478.52 337.36 o -2 16 0 47.66 59.59 43.50 o 0 16 0 2114.15 2288.22 137.91 o 2 16 0 0.93 13.17 33.51 o 4 16 0 4.76 -3.84 39.87 o 6 16 0 40.28 19.54 33.06 o 8 16 0 7690.85 8253.44 329.79 o 10 16 0 3794.97 3700.43 220.69 o 12 16 0 1459.70 1259.72 140.74 o -11 17 0 116.08 93.74 55.67 o -9 17 0 716.49 648.85 99.92 o -7 17 0 232.49 311.08 54.57 o -5 17 0 4121.68 4228.31 192.94 o -3 17 0 3599.11 3666.19 209.99 o -1 17 0 7767.69 8381.74 278.59 o 1 17 0 3633.28 3929.79 161.61 o 3 17 0 1325.61 1443.39 98.42 o 5 17 0 403.98 432.95 68.70 o 7 17 0 386.40 417.10 62.39 o 9 17 0 4658.59 4502.78 212.84 o 11 17 0 79.77 18.81 59.60 o -10 18 0 1104.20 1130.26 212.03 o -8 18 0 6.95 78.51 62.67 o -6 18 0 669.67 537.71 75.68 o -4 18 0 2692.90 2839.90 191.04 o -2 18 0 376.57 291.69 74.54 o 0 18 0 13031.94 13899.11 332.25 o 2 18 0 494.11 410.26 64.62 o 4 18 0 4430.85 4437.81 270.29 o 6 18 0 193.67 145.02 51.03 o 8 18 0 930.68 907.65 147.11 o 10 18 0 10.99 -151.08 151.08 o -7 19 0 41.22 23.96 70.73 o -5 19 0 340.85 407.08 100.96 o -3 19 0 674.69 585.34 97.50 o -1 19 0 2422.72 2653.75 254.13 o 1 19 0 2506.68 2398.20 170.03 o 3 19 0 1852.96 1697.73 114.85 o 5 19 0 9783.93 8945.58 489.21 o 7 19 0 2032.80 1759.33 198.91 o 9 19 0 1592.32 1729.00 342.73 o 0 20 0 314.30 161.44 87.41 o 2 20 0 1944.36 1672.75 209.82 o 4 20 0 2071.11 1918.46 254.30 o 6 20 0 656.36 506.56 140.81 o 3 21 0 533.39 569.29 153.06 o 3 0 1 7613.79 7451.60 112.57 o 5 0 1 56290.43 55736.45 928.50 o 7 0 1 8170.35 8060.32 104.28 o 9 0 1 4386.74 4275.40 117.94 o 11 0 1 210.39 173.07 25.41 o 13 0 1 21120.89 22342.99 439.24 o 15 0 1 2149.42 2239.58 130.51 o 17 0 1 15531.83 16275.15 354.47 o 19 0 1 9098.25 9450.99 435.42 o -18 1 1 4651.14 4957.82 220.05 o -16 1 1 1001.60 1066.12 82.83 o -14 1 1 32131.71 33290.59 517.54 o -12 1 1 3055.54 3137.76 141.79 o -10 1 1 16604.87 16043.85 278.77 o -8 1 1 35940.73 37286.24 515.27 o -6 1 1 4337.49 4396.08 92.43 o -4 1 1 1156.80 1218.45 29.18 o -2 1 1 14497.84 14599.80 401.41 o 2 1 1 13266.19 14049.31 157.82 o 4 1 1 79695.11 77171.05 649.75 o 6 1 1 2757.26 2726.97 54.86 o 8 1 1 27173.42 25992.69 321.71 o 10 1 1 3158.27 3122.42 86.00 o 12 1 1 150.51 164.92 28.71 o 14 1 1 6615.72 6966.94 226.43 o 16 1 1 4106.55 4477.28 192.17 o 18 1 1 4945.03 4956.44 202.28 o 20 1 1 130.60 222.35 112.49 o -19 2 1 655.27 604.02 63.09 o -17 2 1 1880.26 2013.34 128.07 o -15 2 1 4276.32 4539.07 161.00 o -13 2 1 15529.61 15789.70 219.75 o -11 2 1 11345.62 11847.13 170.57 o -9 2 1 44919.62 44577.41 698.84 o -7 2 1 8387.69 8188.85 111.75 o -5 2 1 30039.94 29835.87 280.25 o -3 2 1 7590.96 7830.21 111.81 o -1 2 1 13443.42 13555.06 245.46 o 1 2 1 15221.97 15448.36 440.70 o 3 2 1 38007.92 37909.56 306.31 o 5 2 1 38022.67 37531.03 318.09 o 7 2 1 35199.78 35062.20 351.61 o 9 2 1 37010.92 36618.70 522.50 o 11 2 1 6084.33 5710.52 97.55 o 13 2 1 24210.83 24235.58 457.05 o 15 2 1 4044.37 4242.80 244.35 o 17 2 1 116.01 48.80 52.94 o 19 2 1 1001.09 962.20 121.21 o -20 3 1 3293.92 2974.83 331.28 o -18 3 1 1227.75 1292.43 111.58 o -16 3 1 1415.01 1467.48 85.10 o -14 3 1 193.30 187.33 34.26 o -12 3 1 2250.86 2145.25 54.61 o -10 3 1 9451.62 9673.30 120.09 o -8 3 1 13743.68 13543.32 203.45 o -6 3 1 64928.31 64408.61 830.50 o -4 3 1 12787.46 12453.25 184.76 o -2 3 1 37473.34 37507.79 345.40 o 0 3 1 8357.58 8367.83 104.57 o 2 3 1 8256.56 8360.74 108.78 o 4 3 1 15154.60 15626.26 175.87 o 6 3 1 7887.65 8032.28 96.02 o 8 3 1 35136.98 33431.19 396.29 o 10 3 1 2367.56 2198.00 57.76 o 12 3 1 13746.58 13550.31 346.79 o 14 3 1 1415.45 1326.69 113.12 o 16 3 1 2214.51 2189.49 154.83 o 18 3 1 1289.55 1587.62 146.30 o 20 3 1 2531.13 2533.96 307.01 o -19 4 1 6939.18 6924.38 236.84 o -17 4 1 1609.90 1553.69 93.21 o -15 4 1 4093.52 4242.23 126.08 o -13 4 1 1534.75 1460.66 59.25 o -11 4 1 2072.19 2144.43 49.08 o -9 4 1 1902.77 1832.33 50.52 o -7 4 1 2933.68 2764.91 59.57 o -5 4 1 25231.37 24421.76 298.44 o -3 4 1 15624.15 16081.68 182.59 o -1 4 1 83182.01 82256.64 791.88 o 1 4 1 1190.64 1256.19 43.39 o 3 4 1 13771.73 13628.58 142.86 o 5 4 1 17767.40 18333.72 175.21 o 7 4 1 2447.10 2353.08 53.05 o 9 4 1 3650.02 3188.91 116.50 o 11 4 1 3825.46 3626.70 88.53 o 13 4 1 8644.21 9153.88 249.95 o 15 4 1 7246.74 7119.15 236.20 o 17 4 1 3988.13 3777.44 215.65 o 19 4 1 222.21 146.08 55.70 o -20 5 1 371.31 651.43 151.11 o -18 5 1 7652.69 7339.34 370.61 o -16 5 1 243.00 282.37 60.54 o -14 5 1 29382.59 29868.90 365.47 o -12 5 1 2619.31 2670.48 67.77 o -10 5 1 14393.93 14455.97 206.46 o -8 5 1 8964.47 9062.63 146.54 o -6 5 1 5196.59 5109.21 108.47 o -4 5 1 17744.30 18060.56 238.19 o -2 5 1 37719.87 36509.29 347.32 o 0 5 1 57823.14 56792.43 650.42 o 2 5 1 29521.03 28694.76 403.57 o 4 5 1 24452.04 23877.03 227.39 o 6 5 1 14311.52 14486.48 175.48 o 8 5 1 2158.28 2102.90 85.50 o 10 5 1 1176.45 1309.79 113.96 o 12 5 1 4552.75 4632.73 125.83 o 14 5 1 9987.22 10221.10 277.68 o 16 5 1 12869.30 13048.07 345.97 o 18 5 1 4183.88 4129.22 234.53 o 20 5 1 3032.23 2871.51 320.82 o -19 6 1 1959.59 1874.78 257.93 o -17 6 1 1211.10 1241.52 113.73 o -15 6 1 5923.94 6251.21 195.32 o -13 6 1 1760.84 1818.26 75.64 o -11 6 1 16501.02 16767.98 240.57 o -9 6 1 29345.22 29000.96 366.37 o -7 6 1 17063.37 16545.79 234.31 o -5 6 1 14960.31 15398.84 206.92 o -3 6 1 7571.41 7351.71 113.47 o -1 6 1 2528.29 2451.42 96.45 o 1 6 1 4536.95 4304.58 94.37 o 3 6 1 64064.11 63573.33 595.37 o 5 6 1 5232.45 5062.97 82.27 o 7 6 1 55678.89 53851.50 739.00 o 9 6 1 3031.63 2959.62 85.72 o 11 6 1 984.12 1089.74 75.64 o 13 6 1 4631.07 4560.03 171.00 o 15 6 1 1718.72 1629.76 113.99 o 17 6 1 773.91 901.67 91.33 o 19 6 1 625.63 464.60 86.24 o -20 7 1 8305.80 7081.81 720.63 o -18 7 1 396.45 371.52 81.94 o -16 7 1 1200.02 1226.02 137.07 o -14 7 1 4008.08 4054.39 137.31 o -12 7 1 9966.55 9968.42 250.65 o -10 7 1 17310.90 17469.59 447.48 o -8 7 1 2625.20 2606.06 85.15 o -6 7 1 56234.07 53489.62 634.18 o -4 7 1 2352.94 2247.18 73.28 o -2 7 1 34748.40 33587.49 339.94 o 0 7 1 7859.92 7796.10 149.76 o 2 7 1 8092.70 8082.71 172.37 o 4 7 1 2623.13 2449.58 63.52 o 6 7 1 17762.47 17285.72 237.98 o 8 7 1 31121.21 29956.36 389.14 o 10 7 1 12436.27 12518.91 216.27 o 12 7 1 43250.19 44316.51 686.83 o 14 7 1 3274.98 3358.62 152.78 o 16 7 1 3746.42 3715.59 176.19 o 18 7 1 1727.96 1585.89 123.81 o -19 8 1 3032.29 2598.95 424.84 o -17 8 1 2669.79 2510.63 185.67 o -15 8 1 8152.55 8377.27 405.84 o -13 8 1 4971.29 5066.17 143.68 o -11 8 1 70.28 64.94 38.77 o -9 8 1 1690.37 1674.13 73.62 o -7 8 1 30366.64 29768.25 389.21 o -5 8 1 2181.66 2161.56 89.48 o -3 8 1 35565.20 34383.11 429.97 o -1 8 1 26617.34 25059.92 342.40 o 1 8 1 36025.84 35872.64 459.51 o 3 8 1 14086.22 14193.67 201.76 o 5 8 1 9253.83 9516.57 142.39 o 7 8 1 2465.23 2299.50 67.83 o 9 8 1 3709.04 3664.59 90.47 o 11 8 1 10979.19 11183.32 268.37 o 13 8 1 508.11 535.66 62.90 o 15 8 1 12642.16 13137.63 340.60 o 17 8 1 1833.92 1859.26 128.96 o -18 9 1 326.26 289.39 79.37 o -16 9 1 7811.11 7639.39 320.19 o -14 9 1 2655.26 2633.00 111.83 o -12 9 1 9580.05 9633.77 301.15 o -10 9 1 2069.80 2063.60 87.14 o -8 9 1 3912.84 3782.36 77.87 o -6 9 1 3232.28 3372.82 117.87 o -4 9 1 3856.73 3331.62 116.55 o -2 9 1 38457.21 38412.36 467.82 o 0 9 1 4176.22 4049.11 127.92 o 2 9 1 46789.80 46682.14 645.13 o 4 9 1 1919.23 1947.76 59.84 o 6 9 1 28951.35 28944.46 324.38 o 8 9 1 1560.41 1662.42 70.02 o 10 9 1 679.05 676.87 43.00 o 12 9 1 1070.56 1187.61 77.38 o 14 9 1 881.43 901.68 103.55 o 16 9 1 4454.80 4073.18 185.57 o 18 9 1 1333.04 1348.67 142.97 o -17 10 1 430.90 370.20 113.19 o -15 10 1 3372.56 3667.79 257.55 o -13 10 1 4363.67 4533.38 181.15 o -11 10 1 8963.05 8967.28 257.16 o -9 10 1 579.04 606.51 56.42 o -7 10 1 11918.11 12062.81 358.03 o -5 10 1 1274.87 1266.93 75.43 o -3 10 1 2551.50 2368.68 125.38 o -1 10 1 3514.22 3479.39 100.17 o 1 10 1 16134.78 15482.99 289.25 o 3 10 1 9630.58 9660.32 181.62 o 5 10 1 13916.01 14162.06 217.13 o 7 10 1 17318.93 17554.50 231.03 o 9 10 1 2204.22 2272.88 94.78 o 11 10 1 439.10 406.17 54.55 o 13 10 1 2200.45 2351.15 111.96 o 15 10 1 1591.07 1636.79 137.06 o 17 10 1 209.65 182.58 55.53 o -18 11 1 97.89 82.36 165.60 o -16 11 1 844.84 887.55 114.40 o -14 11 1 1310.97 1249.58 101.71 o -12 11 1 16992.09 18030.63 401.46 o -10 11 1 288.30 268.72 38.73 o -8 11 1 10939.49 11344.37 266.00 o -6 11 1 1206.97 1304.63 82.94 o -4 11 1 3778.18 3635.30 93.55 o -2 11 1 5959.70 5965.37 178.19 o 0 11 1 280.08 261.16 42.82 o 2 11 1 10887.67 11279.62 202.10 o 4 11 1 2123.89 2090.26 67.19 o 6 11 1 16331.31 16688.80 229.20 o 8 11 1 61.71 107.49 30.39 o 10 11 1 8699.43 9115.83 233.54 o 12 11 1 1097.24 1235.29 97.47 o 14 11 1 8390.56 8836.27 366.75 o 16 11 1 89.76 64.64 44.64 o -17 12 1 1197.72 990.17 157.24 o -15 12 1 1828.58 1790.18 202.53 o -13 12 1 558.92 523.84 80.50 o -11 12 1 1093.07 1165.09 94.60 o -9 12 1 1062.48 1177.12 84.80 o -7 12 1 42410.99 42780.67 678.20 o -5 12 1 4573.29 4765.01 165.22 o -3 12 1 13226.15 13439.51 380.16 o -1 12 1 94.49 133.58 46.72 o 1 12 1 2735.60 2785.98 128.33 o 3 12 1 2194.30 2080.18 73.55 o 5 12 1 2766.44 2698.15 81.24 o 7 12 1 10186.16 10176.77 180.19 o 9 12 1 9360.40 9791.22 212.11 o 11 12 1 17211.76 17781.29 352.42 o 13 12 1 630.69 745.33 82.86 o 15 12 1 9019.00 8662.59 368.87 o 17 12 1 775.40 776.70 142.52 o -16 13 1 7180.58 6448.55 408.13 o -14 13 1 339.97 291.95 75.83 o -12 13 1 655.89 597.49 75.02 o -10 13 1 2110.18 2107.49 151.04 o -8 13 1 440.94 329.44 55.15 o -6 13 1 4603.52 4663.70 172.58 o -4 13 1 8782.86 9038.32 247.97 o -2 13 1 24008.19 23252.36 449.10 o 0 13 1 21025.69 22514.72 440.26 o 2 13 1 15576.04 16061.27 266.12 o 4 13 1 1297.96 1177.24 53.87 o 6 13 1 1451.43 1418.40 82.82 o 8 13 1 4708.97 4730.19 141.78 o 10 13 1 4618.97 4621.77 160.79 o 12 13 1 512.03 603.74 66.83 o 14 13 1 12278.84 12497.43 318.26 o 16 13 1 466.46 540.22 90.50 o -15 14 1 896.13 898.19 157.62 o -13 14 1 12692.52 13690.82 669.05 o -11 14 1 8481.57 8398.40 277.19 o -9 14 1 914.93 919.16 93.32 o -7 14 1 3216.04 3245.88 149.13 o -5 14 1 9658.10 9777.77 271.24 o -3 14 1 1500.87 1480.19 99.74 o -1 14 1 6428.71 6713.80 220.92 o 1 14 1 32156.23 33848.59 596.63 o 3 14 1 188.94 203.73 38.40 o 5 14 1 29430.88 30277.14 463.41 o 7 14 1 3818.32 3913.66 138.44 o 9 14 1 3008.75 2977.16 116.06 o 11 14 1 1286.58 1318.17 97.21 o 13 14 1 282.58 244.78 50.16 o 15 14 1 1556.18 1154.63 108.27 o -14 15 1 1579.44 1616.31 378.68 o -12 15 1 9063.53 8884.85 494.26 o -10 15 1 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