data_2020332 _cell_angle_alpha 90.000 _cell_angle_beta 103.240 _cell_angle_gamma 90.000 _cell_length_a 14.4530 _cell_length_b 4.8879 _cell_length_c 9.6630 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7738 _cod_data_source_file fn3211Isup2.hkl _cod_data_source_block I _shelx_title ' CB721' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.72 _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 2 0 0 25264.42 20906.72 783.84 o 4 0 0 615.67 618.85 81.74 o 6 0 0 5371.82 4968.37 235.11 o 8 0 0 13817.09 12858.12 476.10 o 10 0 0 26507.58 26354.18 812.38 o 12 0 0 107.94 130.80 177.60 o 14 0 0 2921.67 3062.95 302.00 o 16 0 0 2023.91 2203.38 183.54 o 18 0 0 306.44 195.20 102.41 o 1 1 0 1903.77 1814.07 76.11 o 3 1 0 1180.67 1099.70 60.78 o 5 1 0 215.98 194.34 41.05 o 7 1 0 1.83 2.58 35.60 o 9 1 0 159.06 154.52 46.25 o 11 1 0 103.69 -4.36 54.66 o 13 1 0 101.36 -8.65 68.52 o 15 1 0 18.56 -22.59 49.47 o 17 1 0 326.96 220.03 61.04 o 0 2 0 4570.01 4386.68 199.01 o 2 2 0 280.97 236.57 42.37 o 4 2 0 33.69 62.52 54.37 o 6 2 0 4895.57 4696.04 129.89 o 8 2 0 2295.79 2368.09 82.14 o 10 2 0 451.99 337.60 51.67 o 12 2 0 1151.78 999.54 81.89 o 14 2 0 1184.73 1122.80 102.47 o 16 2 0 1386.26 1454.54 135.65 o 1 3 0 816.95 775.82 50.70 o 3 3 0 8744.41 9030.38 232.36 o 5 3 0 22315.97 23537.85 271.27 o 7 3 0 873.96 1000.60 70.77 o 9 3 0 883.09 872.11 74.20 o 11 3 0 2288.83 2197.52 147.52 o 13 3 0 1677.94 1700.81 133.06 o 15 3 0 1174.12 1057.47 154.82 o 0 4 0 77.49 57.90 50.08 o 2 4 0 0.53 -11.88 49.80 o 4 4 0 5.33 -7.91 53.15 o 6 4 0 845.55 921.07 73.46 o 8 4 0 236.35 154.42 57.44 o 10 4 0 43.00 79.85 57.36 o 12 4 0 95.68 173.81 80.29 o 14 4 0 136.82 175.45 101.65 o 1 5 0 404.10 340.34 61.29 o 3 5 0 1662.19 1772.11 144.37 o 5 5 0 3618.84 3713.55 243.52 o 7 5 0 30.57 -14.90 60.86 o 9 5 0 1677.03 1666.33 123.01 o 11 5 0 2879.55 2870.40 347.25 o 0 6 0 377.42 428.68 119.94 o 2 6 0 39.19 43.37 70.36 o 4 6 0 3.55 97.87 70.99 o -17 1 1 136.96 102.64 79.12 o -15 1 1 548.57 591.50 59.33 o -13 1 1 5585.60 5711.22 241.93 o -11 1 1 2415.10 2415.14 129.75 o -9 1 1 848.53 873.86 65.39 o -7 1 1 11169.67 11080.18 304.14 o -5 1 1 455.74 321.52 44.23 o -3 1 1 3027.05 2916.54 186.33 o -1 1 1 6414.85 6634.33 190.14 o 1 1 1 20972.61 22079.21 551.56 o 3 1 1 19855.44 19346.45 486.67 o 5 1 1 2254.72 2421.53 93.84 o 7 1 1 4462.94 4351.82 206.67 o 9 1 1 13218.66 13076.54 192.97 o 11 1 1 5548.46 5468.10 165.01 o 13 1 1 233.12 141.70 50.16 o 15 1 1 2631.83 2521.73 113.51 o 17 1 1 2365.20 2302.38 210.11 o -16 2 1 1486.11 1488.82 115.72 o -14 2 1 613.35 617.34 62.43 o -12 2 1 41.54 128.34 57.33 o -10 2 1 354.00 374.35 44.48 o -8 2 1 6847.27 7128.69 147.34 o -6 2 1 157.14 111.82 41.48 o -4 2 1 1177.34 1158.08 67.13 o -2 2 1 20.75 19.05 43.46 o 0 2 1 709.42 826.86 57.17 o 2 2 1 1763.22 1797.93 90.17 o 4 2 1 4758.01 4785.03 161.37 o 6 2 1 7192.92 7013.39 163.72 o 8 2 1 5.56 20.29 38.89 o 10 2 1 2227.52 2159.41 146.32 o 12 2 1 339.51 268.71 50.23 o 14 2 1 1915.12 1978.02 204.45 o 16 2 1 972.50 843.19 113.52 o -15 3 1 1118.74 1169.68 152.15 o -13 3 1 2206.37 2439.46 161.20 o -11 3 1 72.49 113.69 58.78 o -9 3 1 30.46 -4.75 46.40 o -7 3 1 1538.33 1591.55 73.58 o -5 3 1 6039.30 6190.20 127.96 o -3 3 1 7623.71 8000.83 176.98 o -1 3 1 290.35 255.15 40.53 o 1 3 1 1395.25 1331.60 63.09 o 3 3 1 1751.32 1733.00 82.89 o 5 3 1 1449.28 1486.46 72.63 o 7 3 1 1390.07 1436.90 79.30 o 9 3 1 418.87 507.04 67.59 o 11 3 1 354.74 361.72 64.37 o 13 3 1 2.49 33.33 92.84 o 15 3 1 173.79 147.01 94.90 o -14 4 1 52.02 -12.41 115.10 o -12 4 1 3477.69 3526.89 238.92 o -10 4 1 1580.79 1690.65 88.70 o -8 4 1 2138.50 2308.75 152.74 o -6 4 1 12.86 -22.16 53.74 o -4 4 1 5878.20 5975.71 333.95 o -2 4 1 14949.24 14302.00 551.78 o 0 4 1 965.34 990.51 59.39 o 2 4 1 268.16 250.71 50.77 o 4 4 1 5190.06 5051.78 222.85 o 6 4 1 6476.37 6432.33 534.73 o 8 4 1 3573.68 3640.51 137.58 o 10 4 1 614.78 582.83 74.92 o 12 4 1 2630.08 2514.34 167.91 o -11 5 1 188.38 230.38 85.91 o -9 5 1 43.55 56.51 92.28 o -7 5 1 461.75 422.65 85.57 o -5 5 1 40.46 55.92 72.73 o -3 5 1 931.76 781.86 75.65 o -1 5 1 85.93 206.14 80.91 o 1 5 1 58.81 78.58 55.24 o 3 5 1 448.60 449.33 76.61 o 5 5 1 183.56 65.64 82.26 o 7 5 1 439.72 412.15 71.13 o 9 5 1 2.63 -100.52 100.52 o -4 6 1 581.99 495.95 79.20 o -2 6 1 3024.93 2953.29 185.01 o 0 6 1 2346.47 2286.28 147.54 o 2 6 1 734.78 664.80 118.45 o 4 6 1 764.75 723.14 104.89 o -18 0 2 662.62 831.11 136.58 o -16 0 2 5.50 14.89 134.32 o -14 0 2 2916.30 3443.81 334.41 o -12 0 2 5553.36 5622.68 338.12 o -10 0 2 5539.62 5065.97 445.51 o -8 0 2 486.97 480.27 70.07 o -6 0 2 3246.86 2990.91 151.77 o -4 0 2 33753.41 29949.78 1112.70 o -2 0 2 9755.96 10430.85 392.57 o 0 0 2 46.93 25.22 49.10 o 2 0 2 20837.10 19563.85 2382.37 o 4 0 2 1100.94 876.80 83.62 o 6 0 2 2807.78 2486.80 140.06 o 8 0 2 434.12 404.12 59.35 o 10 0 2 5603.11 5226.29 591.54 o 12 0 2 6384.36 6605.18 417.18 o 14 0 2 156.94 42.40 71.91 o 16 0 2 1123.48 1060.56 201.86 o -17 1 2 1550.47 1596.41 127.90 o -15 1 2 2776.21 2692.03 193.45 o -13 1 2 2.51 -5.66 55.71 o -11 1 2 235.96 255.08 46.02 o -9 1 2 1150.83 1215.49 64.21 o -7 1 2 13717.21 14129.33 364.08 o -5 1 2 22772.10 22726.56 866.27 o -3 1 2 869.37 810.76 55.10 o -1 1 2 3595.69 3521.38 143.32 o 1 1 2 836.32 829.25 73.61 o 3 1 2 9195.27 9271.67 282.05 o 5 1 2 8771.00 8918.86 346.14 o 7 1 2 449.02 351.53 43.74 o 9 1 2 613.78 525.94 49.07 o 11 1 2 3.65 37.35 40.48 o 13 1 2 0.51 16.14 41.50 o 15 1 2 104.66 140.55 62.63 o 17 1 2 47.83 31.06 145.57 o -16 2 2 162.25 100.49 73.56 o -14 2 2 679.98 581.70 65.45 o -12 2 2 5137.41 5075.25 229.55 o -10 2 2 8421.05 8454.72 205.71 o -8 2 2 198.79 186.08 42.58 o -6 2 2 3300.65 3308.03 109.91 o -4 2 2 8256.81 8120.20 223.05 o -2 2 2 9189.57 9611.65 259.62 o 0 2 2 5398.25 5820.28 172.14 o 2 2 2 11498.50 10876.04 637.90 o 4 2 2 8144.01 8335.10 228.55 o 6 2 2 2912.24 2823.72 94.44 o 8 2 2 8.07 2.39 38.86 o 10 2 2 312.73 294.72 42.83 o 12 2 2 3442.18 3491.67 160.65 o 14 2 2 722.77 855.94 160.59 o 16 2 2 42.30 15.12 80.79 o -15 3 2 2553.89 2635.84 173.35 o -13 3 2 42.10 -30.85 62.43 o -11 3 2 216.26 215.60 54.77 o -9 3 2 3329.86 3226.80 265.46 o -7 3 2 5181.45 5187.60 156.22 o -5 3 2 2176.59 2165.53 82.01 o -3 3 2 4068.20 4138.04 110.40 o -1 3 2 3605.35 3590.80 125.14 o 1 3 2 3851.40 3773.84 160.88 o 3 3 2 572.43 499.83 54.26 o 5 3 2 647.67 677.53 83.18 o 7 3 2 7040.57 7304.18 222.20 o 9 3 2 632.27 684.13 82.73 o 11 3 2 37.05 -25.41 64.89 o 13 3 2 915.86 899.07 93.45 o 15 3 2 1490.92 1377.04 125.38 o -14 4 2 0.31 25.84 82.71 o -12 4 2 101.16 -41.99 72.63 o -10 4 2 65.11 9.65 55.80 o -8 4 2 12.20 195.60 62.89 o -6 4 2 73.38 82.43 60.03 o -4 4 2 113.97 73.06 48.68 o -2 4 2 823.39 756.62 55.45 o 0 4 2 1173.25 1249.77 70.92 o 2 4 2 897.30 865.73 72.23 o 4 4 2 845.43 796.06 69.68 o 6 4 2 216.93 203.50 68.68 o 8 4 2 586.73 668.56 87.41 o 10 4 2 741.92 717.99 82.79 o 12 4 2 452.42 496.67 88.70 o -11 5 2 29.38 -48.71 73.99 o -9 5 2 2432.12 2422.61 160.24 o -7 5 2 1488.80 1543.76 107.92 o -5 5 2 219.81 131.77 65.59 o -3 5 2 1849.49 1773.63 108.12 o -1 5 2 2966.72 3052.92 139.85 o 1 5 2 4084.37 4052.74 142.55 o 3 5 2 36.85 118.05 110.98 o 5 5 2 1862.34 1999.57 104.42 o 7 5 2 5636.82 5814.44 291.75 o 9 5 2 1633.63 1570.89 119.02 o -4 6 2 49.67 -4.35 88.96 o -2 6 2 440.13 475.51 85.00 o 0 6 2 194.77 157.86 95.09 o 2 6 2 1390.61 1244.98 125.60 o 4 6 2 848.35 800.81 102.42 o -17 1 3 1282.69 1419.63 118.58 o -15 1 3 490.24 581.12 82.62 o -13 1 3 45.48 11.04 57.47 o -11 1 3 6532.69 6484.25 183.92 o -9 1 3 3922.71 3943.15 157.04 o -7 1 3 88.18 126.93 32.84 o -5 1 3 6015.49 5870.73 355.97 o -3 1 3 3325.18 3049.33 187.26 o -1 1 3 30666.22 29270.47 1683.38 o 1 1 3 239.01 222.22 39.35 o 3 1 3 12731.80 12735.84 367.61 o 5 1 3 17784.61 16964.59 757.57 o 7 1 3 1921.77 1879.71 141.03 o 9 1 3 1910.26 1813.95 175.46 o 11 1 3 1340.50 1232.16 108.49 o 13 1 3 4640.55 4634.93 183.03 o 15 1 3 1877.43 1746.00 172.18 o -16 2 3 358.54 383.18 96.57 o -14 2 3 1505.75 1605.24 87.72 o -12 2 3 363.99 414.12 63.90 o -10 2 3 1656.62 1650.13 87.16 o -8 2 3 2077.41 2138.69 132.95 o -6 2 3 6703.57 6953.79 388.94 o -4 2 3 2204.96 2227.87 79.53 o -2 2 3 1354.30 1547.13 74.39 o 0 2 3 18606.91 18519.61 795.09 o 2 2 3 12580.20 13345.18 321.15 o 4 2 3 6593.83 6508.52 315.85 o 6 2 3 64.05 53.15 38.29 o 8 2 3 2916.71 2892.43 108.24 o 10 2 3 4931.33 5020.56 247.01 o 12 2 3 1480.52 1501.88 94.01 o 14 2 3 204.34 134.26 68.11 o -15 3 3 11.81 9.27 71.64 o -13 3 3 470.90 487.19 75.51 o -11 3 3 1852.97 2015.65 152.88 o -9 3 3 3883.94 3773.62 301.36 o -7 3 3 4242.15 4293.57 138.74 o -5 3 3 919.54 918.33 55.88 o -3 3 3 4540.13 4754.47 110.24 o -1 3 3 2583.84 2573.78 77.55 o 1 3 3 407.24 454.80 46.45 o 3 3 3 442.91 475.62 52.17 o 5 3 3 2292.10 2380.81 110.22 o 7 3 3 2054.92 2118.74 124.96 o 9 3 3 0.96 -31.80 63.15 o 11 3 3 1002.64 1081.75 85.52 o 13 3 3 278.99 227.36 99.40 o -14 4 3 1674.21 1547.54 204.96 o -12 4 3 982.63 937.13 95.88 o -10 4 3 190.95 146.36 76.96 o -8 4 3 15.99 -14.00 60.43 o -6 4 3 6761.77 6993.14 399.04 o -4 4 3 1656.97 1654.63 85.37 o -2 4 3 638.29 645.15 59.41 o 0 4 3 1880.66 1906.33 106.27 o 2 4 3 242.62 268.81 70.67 o 4 4 3 2325.41 2283.34 173.38 o 6 4 3 330.15 431.84 83.43 o 8 4 3 4319.50 4571.50 162.61 o 10 4 3 2110.27 2102.15 120.55 o 12 4 3 128.70 84.90 74.89 o -11 5 3 113.58 -22.48 70.29 o -9 5 3 318.81 257.88 72.74 o -7 5 3 13.50 161.18 95.20 o -5 5 3 696.28 569.37 70.45 o -3 5 3 508.76 516.44 79.40 o -1 5 3 443.03 311.18 58.60 o 1 5 3 139.32 170.73 80.41 o 3 5 3 113.10 56.99 101.37 o 5 5 3 654.29 693.37 79.09 o 7 5 3 561.46 583.51 87.63 o 9 5 3 274.41 69.44 79.59 o -4 6 3 1772.70 1453.10 124.49 o -2 6 3 435.97 419.51 96.06 o 0 6 3 1674.58 1630.04 146.26 o 2 6 3 2665.49 2587.17 189.88 o -18 0 4 2585.39 2703.27 227.76 o -16 0 4 2806.09 2831.99 222.83 o -14 0 4 5392.03 5829.61 531.94 o -12 0 4 4717.48 4508.26 222.44 o -10 0 4 89.45 -19.02 86.96 o -8 0 4 21713.82 21103.96 541.54 o -6 0 4 3286.59 2789.18 171.92 o -4 0 4 1146.98 1363.86 111.81 o -2 0 4 938.26 1280.90 116.14 o 0 0 4 105.24 67.88 45.75 o 2 0 4 10640.90 9034.20 3700.49 o 4 0 4 2655.19 2247.62 365.10 o 6 0 4 4190.86 4277.57 208.00 o 8 0 4 1641.26 1724.35 107.32 o 10 0 4 91.86 2.98 57.01 o 12 0 4 370.06 164.46 239.71 o 14 0 4 3661.00 4016.68 375.78 o -17 1 4 1.67 57.41 84.50 o -15 1 4 282.32 274.69 64.98 o -13 1 4 489.29 501.44 104.05 o -11 1 4 212.96 249.51 54.09 o -9 1 4 781.54 833.38 75.75 o -7 1 4 804.71 836.87 78.46 o -5 1 4 3876.72 3842.95 125.99 o -3 1 4 69.80 55.93 34.39 o -1 1 4 2527.17 2573.14 153.99 o 1 1 4 181.44 140.62 36.11 o 3 1 4 1999.91 1975.18 122.15 o 5 1 4 2415.67 2348.29 117.40 o 7 1 4 278.23 234.12 57.60 o 9 1 4 4312.40 4235.31 220.76 o 11 1 4 850.80 872.41 88.26 o 13 1 4 287.57 199.94 65.29 o 15 1 4 116.87 -71.42 78.05 o -16 2 4 1054.77 969.15 101.64 o -14 2 4 1162.94 1100.97 76.80 o -12 2 4 441.90 424.76 64.22 o -10 2 4 4141.47 4175.37 247.70 o -8 2 4 6224.37 6239.59 458.22 o -6 2 4 351.69 324.83 42.46 o -4 2 4 52.58 52.65 36.74 o -2 2 4 12215.30 11760.81 541.45 o 0 2 4 13808.24 13422.39 907.07 o 2 2 4 3705.52 3696.18 143.22 o 4 2 4 3010.60 3038.44 102.87 o 6 2 4 3223.54 3353.22 99.26 o 8 2 4 5522.69 5652.51 233.82 o 10 2 4 1743.54 1769.04 140.09 o 12 2 4 93.48 -29.52 64.47 o 14 2 4 3048.04 2825.00 202.24 o -15 3 4 6.37 48.00 83.14 o -13 3 4 3795.39 4139.08 158.11 o -11 3 4 1918.54 1920.76 136.40 o -9 3 4 1992.64 1986.58 231.42 o -7 3 4 198.43 181.67 43.57 o -5 3 4 1689.17 1719.20 66.49 o -3 3 4 7421.62 7676.67 154.14 o -1 3 4 5.90 5.97 48.26 o 1 3 4 259.68 209.63 38.34 o 3 3 4 936.25 947.85 73.76 o 5 3 4 984.62 1105.23 91.48 o 7 3 4 182.84 145.09 65.97 o 9 3 4 2674.51 2843.10 126.15 o 11 3 4 1576.58 1474.43 105.03 o 13 3 4 377.70 280.42 73.01 o -14 4 4 22.02 40.81 72.30 o -12 4 4 266.15 206.16 73.33 o -10 4 4 167.67 176.96 65.94 o -8 4 4 185.75 179.25 58.56 o -6 4 4 253.81 268.17 54.77 o -4 4 4 8.12 36.25 45.89 o -2 4 4 1410.37 1342.44 132.64 o 0 4 4 758.89 722.46 69.89 o 2 4 4 414.89 349.35 73.99 o 4 4 4 201.12 223.08 65.22 o 6 4 4 10.12 2.39 71.99 o 8 4 4 562.14 545.39 80.81 o 10 4 4 110.78 -27.41 70.89 o -9 5 4 86.07 87.63 106.46 o -7 5 4 1309.17 1334.09 103.56 o -5 5 4 3584.62 3330.94 432.45 o -3 5 4 6124.24 6437.18 359.61 o -1 5 4 142.86 93.75 51.36 o 1 5 4 1440.16 1447.69 122.99 o 3 5 4 4892.10 4349.80 573.69 o 5 5 4 2456.37 2564.22 184.74 o 7 5 4 847.15 912.10 98.56 o -17 1 5 532.40 613.69 97.10 o -15 1 5 3585.99 4000.04 149.45 o -13 1 5 2901.40 3015.66 212.63 o -11 1 5 1799.18 1856.85 124.67 o -9 1 5 3373.72 3375.07 217.55 o -7 1 5 12400.31 12688.46 554.54 o -5 1 5 15487.26 15096.18 708.35 o -3 1 5 1431.94 1447.43 97.14 o -1 1 5 268.56 249.68 36.38 o 1 1 5 18361.46 17322.20 519.11 o 3 1 5 7944.66 7995.08 481.42 o 5 1 5 1434.73 1297.09 136.79 o 7 1 5 853.95 822.08 110.35 o 9 1 5 1526.40 1433.03 196.02 o 11 1 5 2970.19 3043.69 186.31 o 13 1 5 0.14 -14.04 67.47 o -16 2 5 825.49 823.91 98.78 o -14 2 5 790.60 787.35 96.79 o -12 2 5 3163.71 2986.76 211.61 o -10 2 5 1164.59 1245.51 121.95 o -8 2 5 181.85 127.45 51.14 o -6 2 5 458.20 469.49 56.05 o -4 2 5 9147.62 9144.92 628.83 o -2 2 5 12935.52 12935.43 874.85 o 0 2 5 590.93 588.75 48.95 o 2 2 5 709.68 639.71 63.40 o 4 2 5 25.81 37.97 42.54 o 6 2 5 3534.14 3543.80 215.92 o 8 2 5 1626.20 1650.75 116.59 o 10 2 5 294.67 357.69 122.48 o 12 2 5 1295.00 1387.57 124.61 o -15 3 5 89.70 -58.88 76.68 o -13 3 5 201.98 219.94 72.95 o -11 3 5 456.18 430.35 101.73 o -9 3 5 312.81 389.03 64.62 o -7 3 5 556.31 514.65 72.64 o -5 3 5 10.23 30.10 35.64 o -3 3 5 1334.19 1269.92 67.72 o -1 3 5 444.52 456.67 48.73 o 1 3 5 2132.34 2093.67 243.85 o 3 3 5 498.66 430.22 72.53 o 5 3 5 734.93 626.28 131.59 o 7 3 5 4210.96 4278.27 155.27 o 9 3 5 1390.31 1353.26 88.57 o 11 3 5 560.12 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