data_2020055 _cell_angle_alpha 90.000 _cell_angle_beta 94.477 _cell_angle_gamma 90.000 _cell_length_a 16.4083 _cell_length_b 17.6394 _cell_length_c 21.6604 _exptl_crystal_F_000 3081.60 _reflns_d_resolution_high 0.8000 _cod_data_source_file wq3091Isup2.hkl _cod_data_source_block I _shelx_title ' exp_306 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 924.76 _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 4 0 0 2467.96 1640.28 139.54 o 6 0 0 35196.29 34598.97 529.05 o 8 0 0 16823.89 13059.98 380.46 o 10 0 0 1169.95 1061.97 61.41 o 12 0 0 13065.72 14182.79 436.46 o 14 0 0 10223.37 9272.98 303.21 o 16 0 0 952.30 611.95 121.80 o 18 0 0 2789.51 2544.34 199.55 o 20 0 0 2068.47 2453.00 272.22 o 3 1 0 1252.26 1316.33 44.73 o 5 1 0 768.05 421.54 44.33 o 7 1 0 3760.46 3782.76 152.81 o 9 1 0 3122.80 2723.15 116.89 o 11 1 0 968.89 1021.25 65.85 o 13 1 0 965.25 801.01 46.37 o 15 1 0 957.39 817.52 70.62 o 17 1 0 807.28 975.78 108.15 o 19 1 0 78.51 -76.60 92.36 o 2 2 0 1674.63 3097.02 87.44 o 4 2 0 918.06 269.85 19.09 o 6 2 0 3527.23 3996.22 83.72 o 8 2 0 5050.23 4525.83 124.65 o 10 2 0 1984.93 1580.79 71.81 o 12 2 0 5.14 41.84 26.86 o 14 2 0 906.18 855.65 75.93 o 16 2 0 10.14 16.14 70.27 o 18 2 0 1046.87 773.23 155.60 o 20 2 0 3.44 -72.86 96.45 o 1 3 0 5310.94 3767.59 101.73 o 3 3 0 3687.33 6079.31 98.93 o 5 3 0 21014.98 22241.78 167.68 o 7 3 0 5369.45 5618.11 114.41 o 9 3 0 2182.07 2107.94 77.85 o 11 3 0 681.60 420.39 42.98 o 13 3 0 970.55 863.76 59.61 o 15 3 0 90.78 29.53 46.66 o 17 3 0 2661.80 2288.04 249.75 o 19 3 0 3459.46 4141.74 323.61 o 0 4 0 112672.32 124834.28 1766.32 o 2 4 0 6133.14 5562.18 144.75 o 4 4 0 5202.22 5912.97 94.90 o 6 4 0 29412.05 30664.02 223.52 o 8 4 0 19355.79 17204.15 232.24 o 10 4 0 3244.09 3233.13 110.64 o 12 4 0 7254.15 7085.69 284.23 o 14 4 0 1407.93 1472.35 119.81 o 16 4 0 1848.84 1886.24 160.29 o 18 4 0 149.28 -51.79 148.56 o 20 4 0 353.08 656.47 159.22 o 1 5 0 8116.70 12779.28 308.47 o 3 5 0 6161.81 6165.76 127.48 o 5 5 0 10537.63 13753.03 208.71 o 7 5 0 4673.30 4895.80 100.84 o 9 5 0 10579.74 10348.78 200.34 o 11 5 0 1214.69 1149.27 72.90 o 13 5 0 3964.81 3191.92 303.08 o 15 5 0 582.18 665.21 131.09 o 17 5 0 694.50 599.98 137.45 o 19 5 0 7.25 136.04 182.67 o 0 6 0 26106.35 27732.46 722.73 o 2 6 0 9473.61 12300.64 434.59 o 4 6 0 5051.19 4343.25 117.56 o 6 6 0 6179.32 6852.96 143.46 o 8 6 0 30310.08 29525.27 508.60 o 10 6 0 3.12 38.04 34.43 o 12 6 0 3535.22 3036.44 124.88 o 14 6 0 108.79 53.71 44.12 o 16 6 0 3943.80 4462.13 488.24 o 18 6 0 2694.98 2793.16 271.10 o 1 7 0 7304.28 7209.80 266.61 o 3 7 0 401.20 345.82 45.29 o 5 7 0 14802.47 15906.48 214.11 o 7 7 0 1271.15 1425.02 90.25 o 9 7 0 651.41 652.05 59.43 o 11 7 0 19057.96 18391.29 760.42 o 13 7 0 1411.54 1545.94 221.45 o 15 7 0 2841.81 3288.01 416.42 o 17 7 0 5155.36 6032.61 590.22 o 19 7 0 1629.98 1515.37 217.37 o 0 8 0 82311.63 91445.67 1710.71 o 2 8 0 1710.49 1794.39 145.92 o 4 8 0 3482.26 3696.12 167.01 o 6 8 0 8440.33 7582.97 164.38 o 8 8 0 12675.82 12371.76 285.29 o 10 8 0 4630.90 4355.72 149.87 o 12 8 0 3968.97 3723.54 241.63 o 14 8 0 65.64 179.99 97.76 o 16 8 0 9.36 63.69 142.62 o 18 8 0 405.84 529.84 233.32 o 1 9 0 2771.71 4409.55 266.53 o 3 9 0 40.66 101.47 67.01 o 5 9 0 5710.27 6666.78 306.00 o 7 9 0 5116.20 4198.93 321.75 o 9 9 0 37.86 67.91 48.70 o 11 9 0 4603.93 4128.79 262.21 o 13 9 0 66.67 114.45 89.91 o 15 9 0 3096.96 3827.11 471.33 o 17 9 0 521.25 1041.28 308.12 o 0 10 0 8605.39 7797.88 470.82 o 2 10 0 286.73 226.67 90.14 o 4 10 0 2760.04 2002.96 177.18 o 6 10 0 24147.66 23764.73 1069.19 o 8 10 0 11702.53 10521.22 539.07 o 10 10 0 1549.92 1964.34 185.69 o 12 10 0 8484.11 9230.04 408.18 o 14 10 0 332.37 181.63 158.40 o 16 10 0 1112.13 1160.60 302.08 o 18 10 0 3948.32 4227.97 556.29 o 1 11 0 90.85 -10.79 65.99 o 3 11 0 12474.42 10860.21 421.91 o 5 11 0 1796.46 1621.88 200.49 o 7 11 0 6169.40 5247.99 586.49 o 9 11 0 17.05 45.15 86.00 o 11 11 0 1769.36 1727.63 191.69 o 13 11 0 664.57 554.34 124.41 o 15 11 0 283.21 -3.26 152.14 o 17 11 0 1090.21 1556.48 361.79 o 0 12 0 1.92 522.50 172.45 o 2 12 0 310.68 437.27 113.26 o 4 12 0 9245.76 9631.14 424.82 o 6 12 0 2886.46 2723.79 141.33 o 8 12 0 1029.31 1008.90 199.32 o 10 12 0 3926.54 3829.56 360.42 o 12 12 0 72.36 46.71 154.15 o 14 12 0 67.24 258.38 186.20 o 16 12 0 202.40 -205.96 205.96 o 1 13 0 42831.24 43688.51 968.80 o 3 13 0 7818.45 7937.62 532.28 o 5 13 0 1983.17 1898.21 206.11 o 7 13 0 30751.35 31399.14 1111.58 o 9 13 0 1563.13 1525.29 245.30 o 11 13 0 1083.44 822.25 148.63 o 13 13 0 13519.58 15010.88 925.79 o 15 13 0 143.99 237.33 214.65 o 0 14 0 45039.92 50649.15 1552.75 o 2 14 0 2811.86 2535.77 243.86 o 4 14 0 835.77 933.66 167.33 o 6 14 0 18920.46 19626.23 896.56 o 8 14 0 15380.75 14332.26 767.68 o 10 14 0 41.24 35.10 126.39 o 12 14 0 3555.84 3339.31 302.88 o 14 14 0 2611.66 2796.52 448.54 o 1 15 0 735.27 861.23 163.27 o 3 15 0 5473.60 4854.23 616.72 o 5 15 0 7869.05 8345.74 454.41 o 7 15 0 846.33 789.61 215.43 o 9 15 0 1147.57 1337.90 276.49 o 11 15 0 526.35 688.25 153.10 o 13 15 0 1131.71 1855.84 370.58 o 0 16 0 12790.09 13995.96 864.27 o 2 16 0 1310.41 1271.17 261.34 o 4 16 0 1406.25 1243.25 203.23 o 6 16 0 525.65 723.78 213.04 o 8 16 0 292.27 299.06 202.49 o 10 16 0 3108.94 3380.89 427.63 o 12 16 0 168.29 -126.71 208.92 o 14 16 0 229.93 -102.35 221.86 o 1 17 0 3641.44 3752.18 548.15 o 3 17 0 1285.52 1552.26 352.40 o 5 17 0 2886.30 3274.10 422.79 o 7 17 0 10239.97 11216.97 779.98 o 9 17 0 2304.21 1965.12 343.41 o 11 17 0 574.73 478.61 139.60 o 13 17 0 3621.83 5223.57 608.32 o 0 18 0 11079.53 13848.77 923.66 o 2 18 0 317.46 408.05 147.40 o 4 18 0 978.97 466.34 335.75 o 6 18 0 2925.05 3329.20 435.17 o 8 18 0 1522.97 1652.89 353.52 o 10 18 0 517.00 351.44 180.68 o 1 19 0 200.01 209.13 147.21 o 3 19 0 493.52 268.83 141.44 o 5 19 0 1479.19 1780.90 360.07 o 7 19 0 1252.16 1184.22 304.10 o 9 19 0 282.59 478.00 224.79 o 0 20 0 951.55 526.52 227.32 o 2 20 0 1274.53 1252.99 251.27 o 4 20 0 116.56 247.96 216.73 o 6 20 0 2928.64 3019.78 474.32 o 8 20 0 1763.32 1620.80 366.25 o 1 21 0 1875.52 1969.67 287.41 o 3 21 0 628.85 249.01 246.82 o 5 21 0 6762.27 6392.04 679.93 o 0 22 0 716.12 1054.42 357.78 o -19 1 1 943.87 1053.68 122.73 o -17 1 1 244.34 102.10 71.89 o -15 1 1 5184.52 4831.86 171.38 o -13 1 1 1890.16 1552.41 96.94 o -11 1 1 22935.21 21189.99 575.14 o -9 1 1 3153.18 3000.80 88.77 o -7 1 1 909.44 789.18 74.27 o -5 1 1 11667.96 13950.61 236.17 o -3 1 1 3247.86 2700.63 88.54 o 3 1 1 38259.14 36037.21 249.76 o 5 1 1 37.62 42.20 36.38 o 7 1 1 2060.11 1979.98 108.47 o 9 1 1 227.93 137.00 38.69 o 11 1 1 1203.44 1054.63 57.33 o 13 1 1 164.56 203.15 29.45 o 15 1 1 992.61 894.43 71.86 o 17 1 1 124.95 64.40 63.14 o 19 1 1 383.15 271.96 98.21 o -20 2 1 89.72 -70.83 113.44 o -18 2 1 4262.25 4237.49 218.81 o -16 2 1 77.24 21.86 53.10 o -14 2 1 9752.25 9583.33 261.14 o -12 2 1 7329.42 6058.09 266.20 o -10 2 1 1502.33 1173.89 62.30 o -8 2 1 6160.29 5795.68 223.52 o -6 2 1 4001.38 3149.66 89.55 o -4 2 1 175157.84 192649.31 1239.11 o -2 2 1 61841.48 49915.66 752.30 o 2 2 1 123961.48 137597.64 1200.31 o 4 2 1 36587.33 39874.98 237.39 o 6 2 1 19794.28 21754.79 243.11 o 8 2 1 48054.55 49282.02 397.79 o 10 2 1 15736.51 14555.76 252.43 o 12 2 1 2219.82 2218.63 74.63 o 14 2 1 4099.24 3390.83 114.43 o 16 2 1 11714.72 12332.08 397.27 o 18 2 1 37.13 -18.20 67.12 o 20 2 1 98.73 185.74 132.34 o -19 3 1 1046.06 789.73 163.53 o -17 3 1 5783.21 5085.47 282.69 o -15 3 1 356.26 214.31 70.28 o -13 3 1 7281.61 6693.16 186.22 o -11 3 1 3320.32 3563.91 165.14 o -9 3 1 246.88 287.18 33.43 o -7 3 1 1788.96 1366.22 52.29 o -5 3 1 533.82 919.59 34.39 o -3 3 1 1420.55 3161.52 86.84 o -1 3 1 109020.52 165268.55 1246.07 o 1 3 1 8597.47 9365.08 166.52 o 3 3 1 38.09 396.09 26.61 o 5 3 1 6600.28 7514.13 91.60 o 7 3 1 29727.93 30096.06 302.48 o 9 3 1 1731.84 1741.47 73.25 o 11 3 1 8623.45 8684.60 190.85 o 13 3 1 16.06 43.34 39.68 o 15 3 1 1283.37 1354.75 133.92 o 17 3 1 477.97 473.40 121.77 o 19 3 1 66.65 255.05 110.63 o -20 4 1 104.11 148.72 104.38 o -18 4 1 14.33 -86.87 96.39 o -16 4 1 487.03 502.04 119.67 o -14 4 1 2454.96 2464.67 200.97 o -12 4 1 2939.80 2655.06 164.06 o -10 4 1 101.42 81.03 20.58 o -8 4 1 12836.06 12827.98 202.61 o -6 4 1 790.41 932.60 42.96 o -4 4 1 2947.78 3063.28 73.81 o -2 4 1 17759.95 11885.21 346.92 o 0 4 1 191370.13 221661.91 1649.30 o 2 4 1 4420.60 7321.21 166.21 o 4 4 1 1707.27 981.49 38.60 o 6 4 1 80.52 163.20 19.34 o 8 4 1 27.06 52.45 24.76 o 10 4 1 499.14 440.79 49.06 o 12 4 1 5253.21 4888.74 149.52 o 14 4 1 9354.80 9515.15 445.14 o 16 4 1 137.35 94.00 65.99 o 18 4 1 39.69 79.86 255.80 o 20 4 1 6.37 -85.91 85.91 o -19 5 1 53.02 -47.89 105.11 o -17 5 1 846.12 951.85 161.51 o -15 5 1 10053.87 10159.67 311.58 o -13 5 1 1446.97 1517.63 117.23 o -11 5 1 13920.67 13926.17 316.78 o -9 5 1 47169.55 46101.11 481.78 o -7 5 1 6390.41 7371.48 117.83 o -5 5 1 6049.27 7127.73 129.81 o -3 5 1 44843.82 51969.54 679.68 o -1 5 1 8373.48 12054.83 301.86 o 1 5 1 406.48 431.93 51.82 o 3 5 1 59828.11 69513.20 535.90 o 5 5 1 30816.04 31497.96 477.62 o 7 5 1 15538.36 15537.88 286.08 o 9 5 1 6762.67 6395.94 208.32 o 11 5 1 7100.15 7179.73 180.56 o 13 5 1 246.48 148.42 36.17 o 15 5 1 4474.70 4699.91 287.76 o 17 5 1 54.79 11.35 95.14 o 19 5 1 331.51 203.03 118.94 o -18 6 1 1291.92 1544.45 210.14 o -16 6 1 68.02 217.31 215.32 o -14 6 1 19.48 80.13 51.33 o -12 6 1 7904.53 7762.82 244.50 o -10 6 1 12125.08 12535.17 286.28 o -8 6 1 5858.64 6111.99 280.07 o -6 6 1 3622.50 2590.29 98.06 o -4 6 1 23092.79 20960.61 475.60 o -2 6 1 1505.18 2127.44 109.73 o 0 6 1 5153.21 6732.72 196.23 o 2 6 1 13985.04 13300.22 278.98 o 4 6 1 35787.39 38763.75 361.00 o 6 6 1 19546.76 20960.36 249.45 o 8 6 1 12095.34 12017.99 199.08 o 10 6 1 14182.95 14358.66 308.47 o 12 6 1 4949.99 4784.97 155.25 o 14 6 1 4199.99 4104.79 189.16 o 16 6 1 3724.85 3690.93 453.95 o 18 6 1 11.88 -1.54 94.66 o -19 7 1 541.72 1266.02 205.84 o -17 7 1 195.92 -5.07 165.96 o -15 7 1 228.14 -53.01 165.22 o -13 7 1 1185.69 1267.73 144.38 o -11 7 1 2109.43 1915.77 168.57 o -9 7 1 4028.67 4401.90 164.09 o -7 7 1 4978.97 5172.81 255.01 o -5 7 1 24163.94 25056.22 721.93 o -3 7 1 24964.47 26720.35 440.81 o -1 7 1 22.68 106.10 46.48 o 1 7 1 6.27 198.58 46.04 o 3 7 1 2.58 71.07 30.09 o 5 7 1 1421.80 1018.34 53.49 o 7 7 1 24133.10 23612.22 362.43 o 9 7 1 44.85 4.25 27.79 o 11 7 1 10765.93 11361.86 293.57 o 13 7 1 0.77 23.61 61.71 o 15 7 1 6.96 -33.71 142.50 o 17 7 1 142.14 537.57 218.68 o 19 7 1 69.46 108.93 107.05 o -18 8 1 87.67 111.37 184.35 o -16 8 1 6245.07 7156.60 630.58 o -14 8 1 8262.61 8531.22 386.39 o -12 8 1 617.77 440.97 89.69 o -10 8 1 3317.13 2949.61 182.83 o -8 8 1 7941.78 7824.08 272.98 o -6 8 1 13267.71 15489.99 685.91 o -4 8 1 49537.88 55745.45 1344.43 o -2 8 1 16191.44 20077.38 499.83 o 0 8 1 1649.00 2228.02 162.49 o 2 8 1 15023.22 16369.91 355.67 o 4 8 1 99080.07 108551.65 1119.35 o 6 8 1 14576.96 16419.72 265.25 o 8 8 1 20813.70 20586.48 345.43 o 10 8 1 172.85 167.89 43.62 o 12 8 1 390.43 349.02 88.32 o 14 8 1 12031.79 12222.95 766.26 o 16 8 1 231.78 184.69 150.09 o 18 8 1 206.33 181.17 180.19 o -17 9 1 109.35 -49.91 139.51 o -15 9 1 3513.44 5033.38 535.27 o -13 9 1 953.13 1233.53 158.57 o -11 9 1 38.58 -92.29 92.29 o -9 9 1 22513.92 21828.04 499.89 o -7 9 1 8.55 -54.27 55.35 o -5 9 1 3049.16 3286.47 122.29 o -3 9 1 57453.63 57948.71 2072.76 o -1 9 1 19645.19 20018.17 520.80 o 1 9 1 9662.62 8947.96 339.98 o 3 9 1 665.63 407.53 70.81 o 5 9 1 4982.44 4492.87 200.81 o 7 9 1 13870.20 13007.77 285.74 o 9 9 1 94.85 72.82 53.79 o 11 9 1 3247.30 3161.71 196.73 o 13 9 1 587.46 603.28 111.33 o 15 9 1 451.90 536.37 233.03 o 17 9 1 655.41 919.02 275.18 o -18 10 1 0.55 -129.71 184.92 o -16 10 1 1.38 -51.43 161.45 o -14 10 1 169.48 62.09 139.46 o -12 10 1 86.58 49.29 82.69 o -10 10 1 1051.24 937.21 166.70 o -8 10 1 602.60 755.31 161.89 o -6 10 1 20743.17 17383.89 1347.71 o -4 10 1 22.66 -49.81 74.43 o -2 10 1 5735.05 6853.36 318.61 o 0 10 1 514.41 623.81 115.97 o 2 10 1 44411.17 48797.50 902.12 o 4 10 1 4605.91 4648.19 261.71 o 6 10 1 1865.50 1961.70 101.28 o 8 10 1 5562.74 5011.47 258.07 o 10 10 1 116.35 139.02 68.64 o 12 10 1 482.65 446.70 151.69 o 14 10 1 3.68 -35.42 146.56 o 16 10 1 463.09 473.84 229.99 o 18 10 1 421.13 655.93 279.48 o -17 11 1 324.08 344.98 175.25 o -15 11 1 2456.27 2694.61 409.47 o -13 11 1 3570.32 3541.38 404.26 o -11 11 1 18155.38 21130.98 1105.83 o -9 11 1 28.98 -19.97 119.36 o -7 11 1 1235.91 1145.32 200.37 o -5 11 1 17245.72 16315.90 715.61 o -3 11 1 9956.92 9348.55 395.74 o -1 11 1 1002.95 922.77 166.33 o 1 11 1 306.73 309.39 95.58 o 3 11 1 4647.75 5126.82 288.18 o 5 11 1 7919.44 7501.71 356.64 o 7 11 1 9175.12 8773.97 264.95 o 9 11 1 6286.79 6049.56 325.14 o 11 11 1 1695.26 1617.73 179.30 o 13 11 1 27.86 -121.31 149.29 o 15 11 1 3937.46 4361.93 506.63 o 17 11 1 5.71 233.26 194.07 o -16 12 1 285.56 101.08 167.88 o -14 12 1 3262.06 3835.08 478.92 o -12 12 1 8482.35 8946.69 888.80 o -10 12 1 4540.20 4653.31 411.39 o -8 12 1 3931.70 4365.97 402.85 o -6 12 1 1890.99 1881.27 336.43 o -4 12 1 4540.54 4661.06 297.68 o -2 12 1 12878.20 13376.11 497.61 o 0 12 1 1503.44 1741.14 183.59 o 2 12 1 8494.42 7831.02 379.63 o 4 12 1 11608.45 11070.50 456.54 o 6 12 1 3751.95 3602.14 262.32 o 8 12 1 9124.41 9323.56 555.53 o 10 12 1 4615.29 4286.16 408.43 o 12 12 1 11.31 54.54 91.77 o 14 12 1 6301.81 7211.32 633.27 o 16 12 1 298.34 678.35 289.41 o -15 13 1 2045.33 3210.46 479.11 o -13 13 1 16.95 -107.32 107.32 o -11 13 1 486.48 242.38 151.79 o -9 13 1 11670.41 10657.92 642.18 o -7 13 1 3827.77 3617.84 376.71 o -5 13 1 3758.46 3519.66 369.25 o -3 13 1 2249.44 2114.84 214.89 o -1 13 1 14923.86 15323.48 953.72 o 1 13 1 11582.45 13117.36 686.23 o 3 13 1 16.83 -40.00 92.93 o 5 13 1 60.28 0.24 97.12 o 7 13 1 2466.38 2326.75 306.31 o 9 13 1 4666.25 4801.99 433.73 o 11 13 1 838.92 758.26 145.67 o 13 13 1 84.32 88.96 157.09 o 15 13 1 143.91 -236.91 236.91 o -14 14 1 2607.75 3392.69 482.16 o -12 14 1 3512.50 3464.47 302.92 o -10 14 1 403.52 238.96 114.52 o -8 14 1 7503.91 7517.85 560.07 o -6 14 1 5087.75 6784.45 530.18 o -4 14 1 9462.31 8831.09 750.25 o -2 14 1 2892.99 2277.08 231.69 o 0 14 1 4760.57 4916.53 333.04 o 2 14 1 3300.54 3004.89 260.86 o 4 14 1 9.52 37.57 91.98 o 6 14 1 13.80 125.95 105.89 o 8 14 1 2799.44 2693.34 352.68 o 10 14 1 398.35 242.82 278.60 o 12 14 1 2080.23 2468.56 257.39 o 14 14 1 22.80 -20.91 172.65 o -15 15 1 1176.47 1105.17 315.64 o -13 15 1 0.10 -223.22 223.22 o -11 15 1 7137.45 7533.51 594.14 o -9 15 1 1424.09 1360.36 266.41 o -7 15 1 159.36 124.38 136.57 o -5 15 1 21482.09 21544.70 991.40 o -3 15 1 4862.61 5314.76 361.79 o -1 15 1 1331.51 1055.29 175.05 o 1 15 1 10862.43 10549.33 500.41 o 3 15 1 36959.60 36328.88 956.42 o 5 15 1 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