data_2240515 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.3145 _cell_length_b 11.9914 _cell_length_c 19.7668 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file xu5838Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' b in C222(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.55 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 2381.16 1964.56 68.03 o 4 0 0 8216.13 8764.39 273.91 o 6 0 0 6789.64 6319.98 351.55 o 1 1 0 11722.99 11405.29 316.05 o 3 1 0 22781.83 21580.90 383.69 o 5 1 0 1207.11 1193.69 61.04 o 0 2 0 15918.66 20802.63 796.19 o 2 2 0 10815.51 9504.88 194.18 o 4 2 0 10762.40 10115.83 313.83 o 6 2 0 815.87 1229.70 98.07 o 1 3 0 29194.28 30973.70 1473.88 o 3 3 0 18771.79 15824.99 368.29 o 5 3 0 3205.98 3780.33 152.63 o 0 4 0 2011.32 2275.14 65.43 o 2 4 0 16148.72 15961.51 367.54 o 4 4 0 5586.60 5135.18 183.15 o 6 4 0 798.22 844.58 65.03 o 1 5 0 19414.40 21402.16 930.48 o 3 5 0 2983.65 2915.42 98.26 o 5 5 0 3550.79 3809.22 188.76 o 0 6 0 43709.41 55606.93 1267.58 o 2 6 0 8806.61 9267.95 238.81 o 4 6 0 3201.27 3733.15 126.37 o 1 7 0 8976.98 9803.14 390.69 o 3 7 0 8994.11 9202.76 248.64 o 5 7 0 1399.21 1400.32 97.54 o 0 8 0 11385.65 14100.51 344.04 o 2 8 0 4041.16 3913.14 122.02 o 4 8 0 4961.74 5213.73 209.73 o 1 9 0 4611.96 5223.08 215.40 o 3 9 0 9696.78 9888.20 269.86 o 0 10 0 11046.43 12237.13 408.92 o 2 10 0 1187.67 1247.79 85.29 o 4 10 0 2487.31 2279.21 130.25 o 1 11 0 2780.60 3302.79 182.88 o 3 11 0 1449.76 1571.39 105.77 o 0 12 0 3503.01 3666.62 209.78 o 2 12 0 1933.55 2377.74 126.42 o 1 13 0 2848.96 2679.84 181.03 o 2 0 1 298.60 379.73 28.54 o 4 0 1 630.66 2423.50 99.97 o 6 0 1 124.69 228.72 118.50 o -5 1 1 132.06 340.54 67.56 o -3 1 1 508.04 590.14 52.56 o -1 1 1 2096.29 2205.65 69.33 o 1 1 1 2084.97 2147.80 54.26 o 3 1 1 528.91 840.93 132.24 o 5 1 1 128.57 228.15 68.95 o -6 2 1 250.19 245.07 55.72 o -4 2 1 230.93 1545.52 103.85 o -2 2 1 632.36 644.42 52.81 o 2 2 1 633.21 589.08 16.51 o 4 2 1 238.39 2869.99 158.49 o 6 2 1 234.16 275.43 53.82 o -5 3 1 18.08 510.66 291.65 o -3 3 1 2638.06 2629.28 329.20 o -1 3 1 99.37 126.24 11.09 o 1 3 1 98.11 142.71 13.37 o 3 3 1 2597.19 2506.33 206.95 o -6 4 1 219.46 367.70 86.88 o -4 4 1 520.68 1698.54 204.18 o -2 4 1 2422.92 2323.22 95.93 o 0 4 1 999.56 1296.25 65.16 o 2 4 1 2432.51 2287.16 68.20 o 4 4 1 524.03 1600.86 114.04 o 6 4 1 229.19 137.83 38.89 o -5 5 1 45.38 661.62 80.32 o -3 5 1 479.66 447.47 44.84 o -1 5 1 4523.56 5198.93 233.13 o 1 5 1 4529.48 5410.19 242.95 o 3 5 1 482.22 421.59 61.04 o 5 5 1 47.50 523.59 81.18 o -4 6 1 123.78 520.61 55.20 o -2 6 1 26.53 13.80 13.83 o 0 6 1 3.00 20.76 8.77 o 2 6 1 24.79 22.14 11.29 o 4 6 1 114.88 270.31 63.32 o -5 7 1 56.50 180.02 41.90 o -3 7 1 990.17 1197.03 74.87 o -1 7 1 936.26 998.87 59.15 o 1 7 1 937.44 1079.10 60.00 o 3 7 1 1015.54 1145.62 74.60 o 5 7 1 61.50 205.01 63.02 o -4 8 1 56.46 465.97 77.16 o -2 8 1 154.18 173.75 26.72 o 0 8 1 448.80 601.85 26.58 o 2 8 1 155.40 100.63 23.07 o 4 8 1 53.63 130.50 49.01 o -3 9 1 1552.34 1489.92 135.44 o -1 9 1 182.54 190.78 22.84 o 1 9 1 183.07 164.50 20.33 o 3 9 1 1524.79 1460.47 89.46 o -4 10 1 66.92 390.99 89.50 o -2 10 1 323.69 426.15 41.06 o 0 10 1 19.83 28.88 15.45 o 2 10 1 329.50 411.97 41.40 o 4 10 1 73.12 206.56 63.48 o -3 11 1 2.95 228.78 256.26 o -1 11 1 106.73 93.89 21.71 o 1 11 1 106.83 65.24 27.21 o 3 11 1 3.55 231.59 201.20 o -2 12 1 15.08 126.79 123.09 o 0 12 1 0.01 52.04 24.12 o 2 12 1 14.86 64.59 50.34 o -1 13 1 119.70 103.30 47.96 o 1 13 1 121.01 137.31 36.65 o 0 14 1 0.54 -42.36 28.24 o 0 0 2 34804.32 33459.44 1274.25 o 2 0 2 4344.49 4317.46 265.12 o 4 0 2 7890.39 7706.76 154.94 o 6 0 2 1657.72 1572.53 110.56 o -5 1 2 2504.67 2484.75 120.17 o -3 1 2 14343.19 13770.46 283.32 o -1 1 2 27314.63 26735.63 598.04 o 1 1 2 27001.66 26083.64 589.51 o 3 1 2 14393.17 13864.82 252.32 o 5 1 2 2367.57 2467.36 93.68 o -6 2 2 2250.92 2631.70 138.10 o -4 2 2 6976.88 6452.65 178.46 o -2 2 2 12318.63 11068.46 256.56 o 0 2 2 58010.30 59735.14 1158.12 o 2 2 2 12255.32 10658.45 248.94 o 4 2 2 7025.60 6819.99 155.53 o 6 2 2 2390.46 2665.90 141.13 o -5 3 2 3129.51 3274.74 129.27 o -3 3 2 17119.91 14888.20 509.82 o -1 3 2 17989.34 18019.03 412.10 o 1 3 2 17205.51 17334.05 348.14 o 3 3 2 17364.95 15530.81 316.41 o 5 3 2 3101.36 3318.75 140.30 o -6 4 2 1754.88 1865.44 118.84 o -4 4 2 7440.74 7101.95 195.30 o -2 4 2 24230.77 24060.90 561.44 o 0 4 2 19577.24 22842.55 758.20 o 2 4 2 24577.35 23835.71 668.35 o 4 4 2 7184.54 6732.44 296.09 o 6 4 2 1742.29 1831.34 237.36 o -5 5 2 3470.21 3381.83 151.86 o -3 5 2 5587.20 5618.24 159.94 o -1 5 2 19384.89 19997.02 366.35 o 1 5 2 19367.28 21060.31 547.25 o 3 5 2 5667.88 5752.56 278.67 o 5 5 2 3511.37 3299.61 146.48 o -4 6 2 3413.30 3753.89 125.63 o -2 6 2 9189.81 9418.55 243.96 o 0 6 2 12502.22 13475.59 465.46 o 2 6 2 9243.35 9740.95 210.05 o 4 6 2 3419.68 3690.14 354.28 o -5 7 2 1859.46 1962.36 112.50 o -3 7 2 4822.47 5054.86 152.13 o -1 7 2 12023.13 13063.91 487.46 o 1 7 2 12170.76 13540.15 318.82 o 3 7 2 4685.31 4950.55 245.36 o 5 7 2 1856.33 1872.10 90.88 o -4 8 2 2668.63 2721.80 135.69 o -2 8 2 3355.21 3646.52 160.94 o 0 8 2 12318.40 14498.57 366.53 o 2 8 2 3192.34 3178.39 109.30 o 4 8 2 2805.62 2770.79 110.23 o -3 9 2 7590.41 7519.05 274.21 o -1 9 2 4206.66 4749.58 243.63 o 1 9 2 4131.48 4781.20 130.68 o 3 9 2 7593.70 7628.87 219.28 o -4 10 2 3765.48 3583.22 256.86 o -2 10 2 3445.60 3456.35 152.75 o 0 10 2 6794.49 7939.14 240.15 o 2 10 2 3524.08 3682.37 122.35 o 4 10 2 3651.06 3261.18 176.12 o -3 11 2 2532.57 2633.67 140.16 o -1 11 2 3779.98 3922.28 232.55 o 1 11 2 3699.76 3821.57 324.15 o 3 11 2 2670.75 2911.90 114.56 o -2 12 2 2024.20 2202.88 120.07 o 0 12 2 5903.14 5796.65 209.57 o 2 12 2 2118.46 2272.83 148.04 o -1 13 2 2452.66 2286.29 97.46 o 1 13 2 2270.76 2324.50 205.82 o 0 14 2 723.08 995.77 112.46 o 2 0 3 2536.43 2451.27 69.26 o 6 0 3 0.31 13.58 27.38 o -5 1 3 474.36 897.69 98.34 o -3 1 3 396.72 337.00 31.91 o -1 1 3 3627.52 3507.70 77.69 o 1 1 3 3652.26 3475.60 87.27 o 3 1 3 416.07 270.51 26.38 o 5 1 3 483.20 631.55 46.52 o -6 2 3 129.53 101.86 35.78 o -2 2 3 1723.26 1707.31 47.29 o 0 2 3 2920.08 3209.58 71.65 o 2 2 3 1718.15 1628.07 59.67 o 4 2 3 172.34 1569.14 111.32 o 6 2 3 117.32 114.32 50.81 o -5 3 3 201.57 136.36 31.56 o -3 3 3 197.93 302.86 46.67 o -1 3 3 889.41 939.91 31.36 o 1 3 3 888.91 915.50 89.38 o 3 3 3 209.85 203.26 44.07 o 5 3 3 202.60 214.40 35.27 o -6 4 3 139.53 113.57 41.07 o -2 4 3 47.19 42.26 12.90 o 0 4 3 2161.55 2617.77 108.23 o 2 4 3 51.21 56.78 12.77 o 4 4 3 52.07 1023.97 917.32 o 6 4 3 146.57 95.24 34.88 o -5 5 3 89.45 473.67 230.55 o -3 5 3 867.49 893.48 56.84 o -1 5 3 537.42 571.33 32.03 o 1 5 3 536.28 628.79 25.29 o 3 5 3 844.56 800.37 85.74 o 5 5 3 85.88 180.91 55.09 o -4 6 3 125.44 405.25 121.73 o -2 6 3 286.25 300.64 27.68 o 0 6 3 182.61 211.26 14.75 o 2 6 3 293.97 250.11 23.20 o 4 6 3 115.88 152.73 46.86 o -5 7 3 224.69 329.48 152.57 o -3 7 3 20.87 120.17 28.94 o -1 7 3 185.75 251.16 19.80 o 1 7 3 190.09 214.51 20.59 o 3 7 3 19.73 27.15 23.35 o 5 7 3 229.66 243.03 49.86 o -4 8 3 45.83 369.41 86.53 o -2 8 3 1244.69 1171.62 55.27 o 0 8 3 1587.35 1670.91 60.34 o 2 8 3 1246.55 1136.20 61.08 o 4 8 3 49.90 195.51 57.74 o -3 9 3 53.86 162.40 38.34 o -1 9 3 306.86 388.16 29.82 o 1 9 3 306.41 324.78 27.27 o 3 9 3 56.74 14.68 31.44 o -4 10 3 303.06 482.07 118.85 o -2 10 3 229.93 340.54 51.35 o 0 10 3 15.15 14.42 13.53 o 2 10 3 237.01 190.68 33.78 o 4 10 3 298.17 273.24 122.82 o -3 11 3 269.93 290.11 74.34 o -1 11 3 234.64 215.24 45.49 o 1 11 3 234.97 229.28 47.51 o 3 11 3 260.05 369.72 52.95 o -2 12 3 62.29 68.39 62.21 o 0 12 3 97.13 56.63 25.35 o 2 12 3 62.99 23.26 31.96 o -1 13 3 32.81 44.73 25.76 o 1 13 3 32.45 22.86 37.11 o 0 14 3 15.18 27.42 34.89 o 0 0 4 28326.52 27802.55 1065.36 o 2 0 4 21159.25 19963.49 454.38 o 4 0 4 5163.32 4966.39 139.00 o 6 0 4 2471.47 2444.32 138.61 o -5 1 4 5435.88 5374.84 208.46 o -3 1 4 7902.25 7946.14 172.85 o -1 1 4 61281.46 60573.12 1036.40 o 1 1 4 58536.16 57583.48 1305.60 o 3 1 4 8059.76 7887.50 195.77 o 5 1 4 5726.97 5693.64 146.57 o -6 2 4 1601.35 1784.52 196.10 o -4 2 4 7685.39 7324.00 193.15 o -2 2 4 29791.18 29402.58 581.33 o 0 2 4 15728.15 14115.59 327.81 o 2 2 4 30201.38 29399.99 660.14 o 4 2 4 7460.26 7117.66 167.59 o 6 2 4 1707.42 1967.19 238.21 o -5 3 4 2676.27 2721.47 103.03 o -3 3 4 9259.46 8253.87 185.54 o -1 3 4 14919.55 14803.61 293.32 o 1 3 4 13972.72 13468.37 321.56 o 3 3 4 9566.50 8550.60 257.62 o 5 3 4 2620.31 2503.39 97.97 o -4 4 4 3974.32 3867.43 119.43 o -2 4 4 13121.95 12546.17 264.23 o 0 4 4 11419.20 10829.03 224.52 o 2 4 4 13663.18 12788.86 370.21 o 4 4 4 3722.55 3516.66 118.96 o -5 5 4 4455.33 3933.37 164.44 o -3 5 4 7241.32 7257.89 198.11 o -1 5 4 22237.88 22690.15 404.70 o 1 5 4 22960.60 22605.22 451.57 o 3 5 4 7265.41 7523.19 170.25 o 5 5 4 4281.81 3526.30 157.67 o -4 6 4 2735.08 3075.52 137.32 o -2 6 4 9812.77 9714.60 239.77 o 0 6 4 11099.48 11962.41 349.92 o 2 6 4 9498.91 9087.93 204.22 o 4 6 4 2927.13 3032.22 134.74 o -5 7 4 2734.97 2761.68 142.03 o -3 7 4 3687.02 4094.93 161.42 o -1 7 4 11894.22 12038.99 226.08 o 1 7 4 11740.61 11898.46 254.59 o 3 7 4 3534.13 3744.66 156.11 o 5 7 4 2881.68 2767.50 139.97 o -4 8 4 4709.39 4635.01 191.19 o -2 8 4 12704.62 12415.08 318.47 o 0 8 4 5720.97 5830.07 130.80 o 2 8 4 12571.36 12172.77 317.04 o 4 8 4 4775.85 4442.05 154.41 o -3 9 4 2541.23 2473.71 184.17 o -1 9 4 4379.06 4381.71 137.27 o 1 9 4 4470.36 4371.74 112.36 o 3 9 4 2569.79 2547.75 102.57 o -4 10 4 1506.72 1564.13 111.44 o -2 10 4 3089.63 3121.98 117.82 o 0 10 4 4289.14 4504.79 162.03 o 2 10 4 3303.20 3541.58 119.45 o 4 10 4 1352.25 1353.72 91.56 o -3 11 4 2768.94 2644.92 141.51 o -1 11 4 4672.85 4522.69 152.29 o 1 11 4 4449.72 4180.85 166.24 o 3 11 4 2860.29 2861.11 125.92 o -2 12 4 1396.18 1444.60 98.73 o 0 12 4 1846.02 2065.73 89.26 o 2 12 4 1452.41 1421.44 91.14 o -1 13 4 2155.88 2007.76 204.29 o 1 13 4 2038.02 1857.81 142.79 o 0 14 4 1528.78 1704.33 141.65 o 2 0 5 15.09 14.52 7.66 o 4 0 5 305.57 373.35 38.84 o 6 0 5 112.48 150.38 43.16 o -5 1 5 477.22 342.82 76.43 o -3 1 5 820.84 855.06 112.37 o -1 1 5 12874.54 13914.76 250.53 o 1 1 5 12831.84 13705.27 315.72 o 3 1 5 847.13 735.26 42.19 o 5 1 5 452.51 410.22 40.59 o -6 2 5 20.47 30.54 31.81 o -4 2 5 1251.98 1292.48 88.26 o -2 2 5 1186.09 1359.78 37.74 o 0 2 5 2053.40 1927.06 50.54 o 2 2 5 1184.32 1338.56 44.69 o 4 2 5 1266.48 1408.83 317.58 o 6 2 5 17.06 32.41 28.70 o -5 3 5 141.75 186.47 40.90 o -3 3 5 160.46 172.15 20.49 o -1 3 5 1204.25 1309.62 40.76 o 1 3 5 1190.31 1258.07 42.06 o 3 3 5 169.20 158.05 24.67 o 5 3 5 131.44 127.43 27.50 o -4 4 5 132.44 265.97 111.38 o -2 4 5 819.73 878.27 33.41 o 0 4 5 976.99 1083.30 36.06 o 2 4 5 802.57 772.41 96.47 o 4 4 5 120.83 149.41 24.32 o -5 5 5 299.05 302.13 60.66 o -3 5 5 223.69 167.19 30.63 o -1 5 5 2126.43 2364.99 49.99 o 1 5 5 2141.33 2269.75 91.94 o 3 5 5 211.69 181.97 23.33 o 5 5 5 312.01 308.73 52.87 o -4 6 5 51.43 172.21 63.19 o -2 6 5 514.74 507.41 50.86 o 0 6 5 616.10 702.41 25.33 o 2 6 5 526.23 540.00 33.64 o 4 6 5 53.71 106.44 40.04 o -5 7 5 46.77 99.10 131.45 o -3 7 5 27.90 42.88 37.11 o -1 7 5 656.58 653.99 27.60 o 1 7 5 647.08 668.58 30.71 o 3 7 5 31.96 83.94 58.15 o 5 7 5 47.79 70.31 32.61 o -4 8 5 685.99 752.23 274.49 o -2 8 5 1084.42 1229.44 102.75 o 0 8 5 612.55 630.72 35.59 o 2 8 5 1104.13 1152.94 59.33 o 4 8 5 681.79 593.76 98.68 o -3 9 5 79.21 59.79 33.47 o -1 9 5 689.95 723.30 51.00 o 1 9 5 681.01 728.67 39.58 o 3 9 5 75.67 101.39 37.82 o -4 10 5 86.29 180.18 49.52 o -2 10 5 169.37 211.49 48.34 o 0 10 5 63.85 54.12 22.83 o 2 10 5 163.14 169.60 37.36 o 4 10 5 78.87 87.11 33.91 o -3 11 5 13.76 25.15 69.05 o -1 11 5 68.24 70.99 25.80 o 1 11 5 68.71 66.44 39.29 o 3 11 5 12.45 40.64 36.95 o -2 12 5 40.28 37.10 33.34 o 0 12 5 57.11 43.41 24.86 o 2 12 5 43.20 37.50 30.39 o -1 13 5 3.48 34.34 23.85 o 1 13 5 3.05 57.37 39.77 o 0 0 6 3608.35 3464.02 110.36 o 2 0 6 19808.93 18928.39 382.61 o 4 0 6 2605.92 2452.12 88.39 o 6 0 6 1744.89 1715.66 156.27 o -5 1 6 4911.13 5137.18 338.19 o -3 1 6 6983.23 6395.37 147.31 o -1 1 6 23279.06 22675.55 405.40 o 1 1 6 23109.39 22087.88 503.36 o 3 1 6 7251.38 6355.97 164.04 o 5 1 6 4937.59 5274.65 177.70 o -6 2 6 1609.29 1656.58 115.68 o -4 2 6 4503.23 4577.09 107.65 o -2 2 6 22020.19 21625.73 385.29 o 0 2 6 8532.68 7892.66 167.24 o 2 2 6 21831.70 21085.86 427.81 o 4 2 6 4390.02 4329.48 163.58 o 6 2 6 1670.32 1853.15 116.24 o -5 3 6 3740.25 3204.13 117.82 o -3 3 6 5327.00 5389.63 115.46 o -1 3 6 25699.25 26545.13 518.59 o 1 3 6 24880.68 24325.34 567.84 o 3 3 6 5421.72 5354.43 180.62 o 5 3 6 3771.16 3442.81 121.43 o 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