data_2020415 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.3748 _cell_length_b 18.2499 _cell_length_c 27.5695 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file sk3617Isup2.hkl _cod_data_source_block I _shelx_title ' wa2067 in P212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.99 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, 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 6072.69 6383.92 309.69 o 4 0 0 30597.04 36355.35 5836.63 o 6 0 0 2098.56 2350.09 167.58 o 8 0 0 1529.84 1555.59 115.48 o 1 1 0 17.14 5.52 191.86 o 2 1 0 7020.42 7636.13 463.00 o 3 1 0 177.57 178.15 109.50 o 4 1 0 9234.13 9535.93 1061.06 o 5 1 0 2534.54 2551.88 163.22 o 6 1 0 2217.29 2266.83 195.14 o 7 1 0 4311.51 4265.44 124.21 o 8 1 0 163.29 176.49 72.16 o 9 1 0 4.30 -31.71 71.39 o 0 2 0 3537.46 4481.96 452.89 o 1 2 0 1216.18 898.83 170.84 o 2 2 0 4439.60 5250.06 283.91 o 3 2 0 1611.53 1497.41 129.72 o 4 2 0 11242.21 12013.10 845.05 o 5 2 0 855.64 833.92 75.18 o 6 2 0 1010.95 1155.75 104.91 o 7 2 0 1826.32 1783.71 107.59 o 8 2 0 7.79 48.93 64.46 o 9 2 0 38.33 15.67 72.37 o 1 3 0 3130.84 2853.78 148.49 o 2 3 0 85.33 101.17 115.96 o 3 3 0 96.69 126.35 99.16 o 4 3 0 9.03 33.17 73.77 o 5 3 0 60.43 87.27 64.38 o 6 3 0 101.41 100.05 63.63 o 7 3 0 17.62 116.53 70.72 o 8 3 0 296.46 242.06 66.04 o 9 3 0 0.53 28.69 81.03 o 0 4 0 61764.48 58913.09 7125.86 o 1 4 0 449.57 455.48 95.87 o 2 4 0 324.55 379.76 104.19 o 3 4 0 495.88 467.00 94.43 o 4 4 0 223.18 256.36 72.81 o 5 4 0 1020.73 1144.83 74.12 o 6 4 0 160.93 213.49 73.45 o 7 4 0 3046.05 2938.97 125.58 o 8 4 0 568.36 489.49 81.89 o 9 4 0 90.66 136.01 70.08 o 1 5 0 263.80 352.24 110.19 o 2 5 0 769.91 695.35 85.18 o 3 5 0 19.83 55.32 77.09 o 4 5 0 27.54 26.23 72.17 o 5 5 0 61.61 127.96 63.90 o 6 5 0 4.16 0.78 69.46 o 7 5 0 53.77 142.55 70.98 o 8 5 0 475.66 395.88 79.27 o 9 5 0 0.80 33.33 62.78 o 0 6 0 1578.80 1278.75 146.88 o 1 6 0 1282.09 1512.94 100.49 o 2 6 0 170.50 54.20 68.70 o 3 6 0 5762.77 5845.83 258.31 o 4 6 0 10028.29 9589.71 397.93 o 5 6 0 755.72 862.25 75.75 o 6 6 0 1502.86 1445.34 149.43 o 7 6 0 5.90 79.63 61.85 o 8 6 0 30.85 -21.91 49.12 o 9 6 0 57.13 66.47 76.68 o 1 7 0 112.51 237.56 66.77 o 2 7 0 3190.49 3151.96 141.27 o 3 7 0 3739.29 3690.99 174.96 o 4 7 0 398.60 465.96 66.20 o 5 7 0 325.98 387.39 58.71 o 6 7 0 236.31 226.22 61.41 o 7 7 0 163.13 122.42 64.71 o 8 7 0 174.86 221.84 56.58 o 9 7 0 234.25 244.70 63.96 o 0 8 0 29.33 82.11 100.95 o 1 8 0 91.52 133.40 60.45 o 2 8 0 6006.06 6109.01 545.81 o 3 8 0 187.87 202.12 64.14 o 4 8 0 2493.48 2617.20 75.15 o 5 8 0 32.45 85.54 51.44 o 6 8 0 109.93 140.16 53.28 o 7 8 0 437.48 431.43 58.48 o 8 8 0 65.21 53.65 61.55 o 9 8 0 32.21 75.13 63.86 o 1 9 0 1028.45 965.30 77.03 o 2 9 0 6344.35 6599.65 171.91 o 3 9 0 66.07 155.22 60.02 o 4 9 0 4145.41 4127.42 165.37 o 5 9 0 71.43 81.26 62.90 o 6 9 0 7.16 37.37 56.27 o 7 9 0 33.25 72.18 52.24 o 8 9 0 185.80 175.45 63.86 o 9 9 0 11.49 46.83 63.00 o 0 10 0 2.27 38.71 96.79 o 1 10 0 2592.21 2329.57 153.10 o 2 10 0 339.70 404.85 68.89 o 3 10 0 596.47 613.74 76.57 o 4 10 0 0.50 34.24 50.79 o 5 10 0 2033.50 1937.54 92.42 o 6 10 0 473.44 479.24 64.48 o 7 10 0 1.79 80.97 58.41 o 8 10 0 81.83 110.17 59.44 o 1 11 0 43.93 37.87 74.91 o 2 11 0 769.12 732.81 67.60 o 3 11 0 2967.31 2877.23 159.78 o 4 11 0 3123.92 3226.50 198.55 o 5 11 0 26.74 66.09 52.21 o 6 11 0 106.56 98.55 60.12 o 7 11 0 1063.12 1039.80 64.66 o 8 11 0 50.38 124.04 61.10 o 0 12 0 1659.61 1515.23 133.11 o 1 12 0 24.24 34.12 64.65 o 2 12 0 2141.90 2150.43 108.62 o 3 12 0 37.79 51.83 62.90 o 4 12 0 19.31 18.26 69.44 o 5 12 0 176.92 181.94 57.51 o 6 12 0 643.46 723.39 57.46 o 7 12 0 102.88 91.46 65.81 o 8 12 0 56.64 48.32 57.00 o 1 13 0 758.25 767.93 61.14 o 2 13 0 0.36 38.23 69.79 o 3 13 0 175.60 166.32 60.20 o 4 13 0 103.33 112.28 58.98 o 5 13 0 1093.92 989.98 81.80 o 6 13 0 76.58 52.53 57.40 o 7 13 0 320.61 234.62 56.57 o 0 14 0 1509.53 1598.95 118.87 o 1 14 0 2.31 -2.53 59.04 o 2 14 0 262.40 334.20 63.94 o 3 14 0 161.65 153.84 58.85 o 4 14 0 428.27 290.24 71.01 o 5 14 0 8.71 33.96 57.44 o 6 14 0 104.24 40.08 77.68 o 7 14 0 39.82 49.25 57.60 o 1 15 0 181.58 214.59 63.83 o 2 15 0 74.43 134.10 60.60 o 3 15 0 8.48 -31.87 55.30 o 4 15 0 85.42 65.42 55.87 o 5 15 0 0.16 88.05 61.62 o 6 15 0 17.22 46.37 78.20 o 7 15 0 0.05 -6.92 76.19 o 0 16 0 39.10 -71.75 147.09 o 1 16 0 118.33 96.95 58.33 o 2 16 0 0.33 50.77 69.44 o 3 16 0 124.26 87.52 64.88 o 4 16 0 203.95 210.60 71.36 o 5 16 0 11.79 -6.43 61.38 o 6 16 0 57.27 41.63 74.76 o 1 17 0 99.15 67.65 60.17 o 2 17 0 82.72 68.43 68.12 o 3 17 0 161.49 146.38 74.05 o 4 17 0 102.89 105.20 55.98 o 5 17 0 2.61 -25.68 59.03 o 6 17 0 6.82 -30.89 69.14 o 0 18 0 57.30 201.30 116.61 o 1 18 0 0.02 42.40 73.40 o 2 18 0 152.91 118.87 59.80 o 3 18 0 147.16 114.94 73.47 o 4 18 0 16.55 6.08 67.12 o 5 18 0 0.20 12.93 63.88 o 1 19 0 510.67 549.63 89.93 o 2 19 0 11.68 19.20 79.55 o 3 19 0 277.74 228.30 81.14 o 4 19 0 98.22 43.72 67.75 o 0 20 0 8.42 20.74 79.82 o 1 20 0 20.47 87.00 75.80 o 2 20 0 71.15 118.76 62.71 o 3 20 0 100.61 61.20 63.87 o 1 21 0 0.00 -17.69 93.46 o 2 21 0 33.00 113.74 72.21 o 1 0 1 12147.66 11483.85 601.79 o 2 0 1 8306.84 7830.69 867.13 o 3 0 1 22129.45 22582.27 1773.65 o 4 0 1 18136.87 17906.66 928.74 o 5 0 1 582.79 431.75 82.67 o 6 0 1 9.82 46.53 61.74 o 7 0 1 1.07 68.01 69.79 o 8 0 1 135.76 194.81 72.59 o 9 0 1 0.02 1.84 75.24 o -9 1 1 19.05 29.27 79.41 o -8 1 1 315.68 284.54 71.76 o -7 1 1 590.86 623.22 77.85 o -6 1 1 732.11 855.08 90.91 o -5 1 1 36.22 66.52 78.37 o -4 1 1 2800.17 2529.63 245.87 o -3 1 1 2785.68 2742.48 137.15 o -2 1 1 41367.61 40435.92 3700.63 o -1 1 1 1864.59 1606.05 213.06 o 1 1 1 1865.89 1665.63 200.45 o 2 1 1 41343.77 42282.14 2401.50 o 3 1 1 2788.17 2571.76 161.36 o 4 1 1 2789.85 2611.88 104.97 o 5 1 1 35.34 122.51 78.59 o 6 1 1 731.05 635.15 75.92 o 7 1 1 590.70 736.86 96.25 o 8 1 1 314.37 323.04 72.49 o 9 1 1 19.01 40.16 68.96 o -9 2 1 107.65 103.88 72.88 o -8 2 1 29.19 38.71 76.67 o -7 2 1 122.26 156.94 70.26 o -6 2 1 666.89 694.27 75.29 o -5 2 1 423.43 473.17 76.16 o -4 2 1 990.83 1212.36 89.68 o -3 2 1 4540.71 5055.65 142.36 o -2 2 1 42537.23 39993.94 2711.64 o -1 2 1 1876.59 1442.63 190.77 o 0 2 1 252.48 439.48 296.57 o 1 2 1 1865.93 1629.78 158.86 o 2 2 1 42518.41 46851.71 1523.31 o 3 2 1 4554.18 4194.75 434.47 o 4 2 1 988.80 1108.55 108.89 o 5 2 1 423.47 464.25 74.45 o 6 2 1 665.86 791.58 70.59 o 7 2 1 121.07 242.68 86.09 o 8 2 1 29.10 98.64 65.49 o 9 2 1 107.91 147.40 72.83 o -9 3 1 353.02 376.52 75.56 o -8 3 1 105.32 90.30 86.61 o -7 3 1 230.69 201.91 79.11 o -6 3 1 355.46 326.67 76.26 o -5 3 1 1078.97 1248.97 78.14 o -4 3 1 3619.64 4166.38 124.33 o -3 3 1 2898.59 2802.76 124.90 o -2 3 1 200.37 189.65 120.57 o -1 3 1 3316.60 3395.36 217.97 o 0 3 1 4716.74 4535.91 268.97 o 1 3 1 3314.43 3633.92 162.41 o 2 3 1 200.01 148.09 131.16 o 3 3 1 2899.10 2913.78 189.86 o 4 3 1 3621.47 3836.93 253.66 o 5 3 1 1080.59 1082.93 81.61 o 6 3 1 354.86 260.47 64.67 o 7 3 1 232.55 152.56 63.36 o 8 3 1 105.12 136.22 68.74 o 9 3 1 351.74 279.98 62.46 o -9 4 1 149.12 160.36 73.38 o -8 4 1 38.68 26.24 63.13 o -7 4 1 27.06 95.14 69.99 o -6 4 1 580.77 549.19 78.25 o -5 4 1 995.60 1034.99 92.51 o -4 4 1 1648.31 1884.66 90.70 o -3 4 1 3944.11 4734.36 333.12 o -2 4 1 3321.50 3230.23 299.57 o -1 4 1 1938.09 1735.79 114.20 o 0 4 1 19339.94 19104.63 1119.32 o 1 4 1 1939.08 1956.94 147.08 o 2 4 1 3319.12 3313.97 202.40 o 3 4 1 3939.38 3910.75 189.61 o 4 4 1 1652.39 1856.55 96.65 o 5 4 1 995.67 987.45 77.72 o 6 4 1 580.87 626.58 91.49 o 7 4 1 27.77 52.74 65.64 o 8 4 1 39.03 78.59 63.42 o 9 4 1 149.34 111.14 62.36 o -9 5 1 11.50 9.49 75.77 o -8 5 1 134.58 207.52 60.41 o -7 5 1 56.28 125.96 76.03 o -6 5 1 1241.73 1142.17 81.26 o -5 5 1 853.53 848.31 76.26 o -4 5 1 101.40 148.70 81.46 o -3 5 1 6834.27 6448.93 712.44 o -2 5 1 1032.37 946.43 102.16 o -1 5 1 18045.68 16152.71 1003.45 o 0 5 1 38382.92 37525.37 1371.32 o 1 5 1 18058.79 18083.31 644.91 o 2 5 1 1035.75 995.06 83.53 o 3 5 1 6836.74 7152.53 448.64 o 4 5 1 101.78 158.19 79.67 o 5 5 1 855.08 849.19 73.79 o 6 5 1 1241.99 1263.81 78.37 o 7 5 1 56.01 55.97 50.92 o 8 5 1 134.34 143.04 55.77 o 9 5 1 11.66 14.80 67.61 o -9 6 1 8.08 9.40 54.44 o -8 6 1 267.61 383.13 85.46 o -7 6 1 53.09 85.45 63.53 o -6 6 1 116.65 177.24 72.70 o -5 6 1 1547.41 1564.05 89.70 o -4 6 1 915.28 1031.95 80.36 o -3 6 1 463.64 526.19 88.28 o -2 6 1 4047.24 3855.76 195.81 o -1 6 1 5857.19 5129.68 222.13 o 0 6 1 112.56 73.35 76.31 o 1 6 1 5850.16 5693.70 327.76 o 2 6 1 4045.23 3638.74 241.15 o 3 6 1 463.97 582.37 68.50 o 4 6 1 917.07 986.51 81.26 o 5 6 1 1548.55 1624.25 68.59 o 6 6 1 116.43 148.10 56.87 o 7 6 1 53.14 134.77 64.40 o 8 6 1 268.30 225.47 57.04 o 9 6 1 8.21 -54.67 54.67 o -9 7 1 85.87 157.35 58.49 o -8 7 1 145.39 159.66 61.34 o -7 7 1 362.53 451.48 63.88 o -6 7 1 56.04 92.48 74.84 o -5 7 1 1251.17 1191.12 80.90 o -4 7 1 340.91 298.33 67.65 o -3 7 1 804.08 965.50 76.81 o -2 7 1 3906.51 3738.41 153.66 o -1 7 1 1859.08 1991.37 148.90 o 0 7 1 738.78 706.04 82.19 o 1 7 1 1859.13 1815.01 103.09 o 2 7 1 3908.70 4033.93 149.29 o 3 7 1 800.98 831.81 71.12 o 4 7 1 338.80 307.21 56.07 o 5 7 1 1250.46 1314.72 64.84 o 6 7 1 56.37 97.68 57.67 o 7 7 1 364.47 330.68 59.00 o 8 7 1 146.23 142.96 57.96 o 9 7 1 86.51 53.90 59.84 o -9 8 1 127.62 71.28 60.95 o -8 8 1 211.39 170.61 68.07 o -7 8 1 322.55 254.68 55.27 o -6 8 1 70.65 98.86 57.94 o -5 8 1 496.33 543.37 60.06 o -4 8 1 1514.21 1353.25 68.16 o -3 8 1 358.11 341.49 67.34 o -2 8 1 264.84 308.04 77.72 o -1 8 1 3069.45 2917.17 137.79 o 0 8 1 10875.09 11123.16 317.98 o 1 8 1 3069.84 3092.21 141.65 o 2 8 1 266.60 212.23 77.02 o 3 8 1 359.60 422.90 59.90 o 4 8 1 1514.12 1478.26 68.27 o 5 8 1 496.74 458.19 60.69 o 6 8 1 70.52 104.87 57.79 o 7 8 1 321.69 323.03 66.74 o 8 8 1 209.66 248.88 62.95 o 9 8 1 127.54 134.40 67.67 o -9 9 1 14.40 94.76 57.68 o -8 9 1 79.22 109.67 52.95 o -7 9 1 127.05 115.52 54.72 o -6 9 1 40.95 71.99 51.14 o -5 9 1 828.39 817.34 62.64 o -4 9 1 1703.58 1662.74 109.71 o -3 9 1 413.00 416.21 58.11 o -2 9 1 665.96 664.63 73.30 o -1 9 1 851.25 821.16 70.33 o 0 9 1 29.46 36.07 67.83 o 1 9 1 853.64 667.22 86.54 o 2 9 1 668.59 623.32 68.50 o 3 9 1 410.29 387.20 58.94 o 4 9 1 1702.75 1740.74 115.02 o 5 9 1 830.55 811.19 69.88 o 6 9 1 40.74 91.47 63.33 o 7 9 1 126.95 161.29 51.92 o 8 9 1 79.02 69.49 61.95 o 9 9 1 14.40 119.88 70.57 o -8 10 1 148.97 132.16 58.51 o -7 10 1 2.55 76.98 60.61 o -6 10 1 418.20 384.92 62.08 o -5 10 1 49.45 65.68 47.11 o -4 10 1 792.64 806.82 61.29 o -3 10 1 1171.34 1315.06 76.65 o -2 10 1 712.37 731.14 71.60 o -1 10 1 897.89 868.44 70.43 o 0 10 1 1528.05 1804.19 95.92 o 1 10 1 896.56 919.11 85.29 o 2 10 1 711.64 820.17 80.37 o 3 10 1 1170.21 1277.10 95.73 o 4 10 1 793.42 682.48 65.48 o 5 10 1 49.06 98.18 58.14 o 6 10 1 417.86 442.27 54.16 o 7 10 1 2.41 74.32 51.97 o 8 10 1 148.67 136.13 60.83 o -8 11 1 2.80 -14.15 64.26 o -7 11 1 22.15 13.91 49.90 o -6 11 1 293.77 379.99 57.80 o -5 11 1 149.94 167.02 53.27 o -4 11 1 58.92 69.64 49.00 o -3 11 1 641.74 586.33 71.60 o -2 11 1 298.02 274.07 64.29 o -1 11 1 526.27 469.07 67.20 o 0 11 1 2289.06 1842.88 132.64 o 1 11 1 526.54 485.68 80.07 o 2 11 1 296.52 238.62 60.35 o 3 11 1 641.22 713.76 76.06 o 4 11 1 58.86 99.49 59.45 o 5 11 1 150.51 140.71 57.43 o 6 11 1 293.16 324.47 60.97 o 7 11 1 22.32 18.82 55.45 o 8 11 1 2.80 11.07 55.94 o -8 12 1 23.09 35.74 61.65 o -7 12 1 505.80 416.61 60.95 o -6 12 1 286.35 213.62 69.56 o -5 12 1 73.58 93.09 59.42 o -4 12 1 5.12 61.85 61.99 o -3 12 1 348.69 374.21 61.45 o -2 12 1 953.82 1115.72 68.79 o -1 12 1 1698.04 1807.33 76.67 o 0 12 1 137.91 106.17 80.98 o 1 12 1 1694.92 1553.30 118.76 o 2 12 1 953.83 987.51 65.40 o 3 12 1 348.87 275.19 61.01 o 4 12 1 5.26 -24.60 76.04 o 5 12 1 73.07 95.15 62.24 o 6 12 1 287.06 233.40 60.44 o 7 12 1 506.48 495.44 59.21 o 8 12 1 23.08 144.11 79.79 o -7 13 1 4.69 -5.42 61.72 o -6 13 1 80.15 82.45 59.60 o -5 13 1 619.95 558.27 69.57 o -4 13 1 899.47 839.61 65.98 o -3 13 1 217.16 209.66 70.65 o -2 13 1 16.75 31.93 78.90 o -1 13 1 160.14 181.99 57.60 o 0 13 1 78.40 95.75 63.78 o 1 13 1 161.79 209.30 52.53 o 2 13 1 16.69 -3.40 61.07 o 3 13 1 217.57 266.56 59.71 o 4 13 1 900.13 1030.91 67.09 o 5 13 1 620.00 605.61 65.77 o 6 13 1 80.40 71.95 57.48 o 7 13 1 4.57 45.68 59.07 o -7 14 1 9.19 53.47 53.37 o -6 14 1 154.55 71.82 65.84 o -5 14 1 209.43 229.02 61.89 o -4 14 1 195.51 179.40 60.08 o -3 14 1 695.49 776.81 65.24 o -2 14 1 527.61 576.75 81.73 o -1 14 1 300.35 314.96 57.23 o 0 14 1 1.27 43.73 72.59 o 1 14 1 299.70 282.38 63.54 o 2 14 1 527.41 484.71 71.58 o 3 14 1 696.13 720.83 63.07 o 4 14 1 195.13 171.38 63.26 o 5 14 1 209.11 206.86 60.35 o 6 14 1 154.37 77.09 64.22 o 7 14 1 9.25 72.85 57.11 o -7 15 1 7.15 17.62 59.25 o -6 15 1 82.06 69.64 70.31 o -5 15 1 540.74 484.47 66.99 o -4 15 1 1132.86 1235.42 79.08 o -3 15 1 566.90 524.38 75.18 o -2 15 1 134.63 133.63 72.00 o -1 15 1 950.36 937.80 71.78 o 0 15 1 781.26 850.27 84.59 o 1 15 1 949.76 856.61 69.07 o 2 15 1 134.03 167.96 67.11 o 3 15 1 568.80 514.46 71.43 o 4 15 1 1133.30 987.16 77.78 o 5 15 1 540.99 507.59 65.42 o 6 15 1 82.25 81.47 68.24 o 7 15 1 7.03 93.86 65.59 o -6 16 1 159.95 8.68 64.19 o -5 16 1 25.78 44.97 59.51 o -4 16 1 5.79 36.40 58.86 o -3 16 1 246.49 309.59 69.97 o -2 16 1 408.04 430.25 83.38 o -1 16 1 842.81 956.00 78.06 o 0 16 1 353.25 363.28 93.51 o 1 16 1 842.57 896.91 72.14 o 2 16 1 409.34 334.86 65.90 o 3 16 1 247.11 268.39 66.29 o 4 16 1 5.63 41.41 57.74 o 5 16 1 25.57 76.99 60.75 o 6 16 1 160.33 119.11 68.08 o -6 17 1 13.26 128.12 87.21 o -5 17 1 53.67 107.53 63.03 o -4 17 1 64.85 108.21 61.99 o -3 17 1 19.41 40.33 69.19 o -2 17 1 46.13 50.74 59.18 o -1 17 1 319.42 410.88 67.88 o 0 17 1 30.45 139.82 89.96 o 1 17 1 319.00 397.85 69.55 o 2 17 1 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