data_2019695 _cell_angle_alpha 90.000 _cell_angle_beta 101.230 _cell_angle_gamma 90.000 _cell_length_a 15.4291 _cell_length_b 11.5947 _cell_length_c 18.3604 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file wq3073Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 378.66 _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 12736.64 17750.01 106.42 o 4 0 0 54816.48 54258.32 266.15 o 6 0 0 6631.26 6456.33 120.33 o 8 0 0 22646.36 24542.08 279.40 o 10 0 0 9659.71 13862.49 3268.33 o 12 0 0 1699.37 1756.63 198.83 o 14 0 0 8915.36 14264.59 540.02 o 16 0 0 63.82 126.21 217.27 o 18 0 0 5817.64 5335.03 485.26 o 1 1 0 10238.32 11478.64 161.37 o 3 1 0 9516.61 13488.59 970.43 o 5 1 0 11914.82 10700.21 98.97 o 7 1 0 18786.10 20697.48 159.98 o 9 1 0 7715.03 6885.27 139.97 o 11 1 0 5658.05 5014.10 136.80 o 13 1 0 2216.79 2375.29 200.48 o 15 1 0 1366.88 1346.87 189.97 o 17 1 0 449.36 375.76 195.27 o 0 2 0 308.27 288.74 34.58 o 2 2 0 86803.58 128826.21 1004.67 o 4 2 0 13854.89 18010.59 113.75 o 6 2 0 42763.02 39664.94 229.42 o 8 2 0 21019.98 25172.37 194.12 o 10 2 0 177.98 116.99 55.24 o 12 2 0 10315.65 11023.36 694.82 o 14 2 0 2.35 20.93 126.73 o 16 2 0 9115.78 10705.54 2142.48 o 18 2 0 628.21 565.09 177.88 o 1 3 0 2123.12 1968.15 83.28 o 3 3 0 5288.61 4953.90 102.67 o 5 3 0 18847.92 20895.86 169.45 o 7 3 0 15469.17 15059.27 174.84 o 9 3 0 2821.61 2721.03 150.15 o 11 3 0 4277.83 4284.55 147.39 o 13 3 0 66.46 62.65 119.64 o 15 3 0 752.13 962.23 214.10 o 17 3 0 1239.67 1415.19 210.65 o 0 4 0 420.52 337.73 78.96 o 2 4 0 13.14 18.77 36.73 o 4 4 0 22968.06 23927.39 242.82 o 6 4 0 17043.60 21469.30 194.17 o 8 4 0 2190.27 1968.85 129.25 o 10 4 0 15184.09 14258.25 250.26 o 12 4 0 536.50 466.43 105.72 o 14 4 0 16894.71 21082.75 408.38 o 16 4 0 21.07 21.90 161.97 o 1 5 0 1016.17 1333.61 88.94 o 3 5 0 907.62 1327.85 93.63 o 5 5 0 11965.01 10986.61 167.29 o 7 5 0 1156.72 1335.92 103.50 o 9 5 0 3732.73 3608.94 329.66 o 11 5 0 50.36 145.81 122.13 o 13 5 0 1818.74 2164.49 220.61 o 15 5 0 1451.70 1800.44 205.51 o 17 5 0 100.29 145.81 151.62 o 0 6 0 1427.01 1569.33 75.64 o 2 6 0 5932.81 5805.10 399.83 o 4 6 0 6286.11 5646.04 145.85 o 6 6 0 21343.28 22282.17 278.98 o 8 6 0 7889.25 7148.88 266.77 o 10 6 0 110.33 114.91 104.42 o 12 6 0 10970.47 15931.50 339.75 o 14 6 0 205.12 168.12 111.04 o 16 6 0 3141.08 3187.07 293.93 o 1 7 0 5430.80 5102.33 160.86 o 3 7 0 11072.22 14718.72 198.62 o 5 7 0 178.79 175.20 65.83 o 7 7 0 9514.29 8442.31 277.24 o 9 7 0 242.25 173.47 96.24 o 11 7 0 1236.49 1621.01 181.07 o 13 7 0 35.41 85.87 105.75 o 15 7 0 370.24 559.09 167.13 o 0 8 0 21274.17 19566.19 350.06 o 2 8 0 149.20 135.60 72.77 o 4 8 0 9560.92 8234.50 184.04 o 6 8 0 197.41 253.58 75.99 o 8 8 0 2983.00 2944.06 188.93 o 10 8 0 6520.19 5598.41 335.90 o 12 8 0 2805.83 2670.95 243.52 o 14 8 0 1842.60 1590.65 180.62 o 1 9 0 4860.85 4579.28 152.57 o 3 9 0 3070.06 3317.32 161.85 o 5 9 0 1072.82 1563.57 133.34 o 7 9 0 15.90 34.00 92.08 o 9 9 0 7513.06 6665.46 299.94 o 11 9 0 1849.05 1681.66 183.16 o 13 9 0 973.59 1090.03 128.51 o 0 10 0 955.66 1010.99 185.29 o 2 10 0 1557.75 1452.46 105.55 o 4 10 0 661.43 700.29 117.62 o 6 10 0 1035.58 1664.69 155.26 o 8 10 0 1652.49 1548.01 194.07 o 10 10 0 1458.44 1881.12 152.61 o 12 10 0 782.99 940.56 177.51 o 1 11 0 15.68 123.07 92.38 o 3 11 0 1151.74 1037.81 105.96 o 5 11 0 3881.99 3961.25 201.02 o 7 11 0 2526.02 2851.65 173.60 o 9 11 0 846.04 1396.43 266.84 o 11 11 0 1618.62 1460.98 213.82 o 0 12 0 877.98 693.89 207.95 o 2 12 0 975.38 1095.31 126.67 o 4 12 0 576.40 983.18 158.80 o 6 12 0 517.66 472.28 136.17 o 8 12 0 162.52 219.58 86.46 o 10 12 0 28.40 59.94 82.40 o 1 13 0 1320.09 1581.03 184.59 o 3 13 0 4296.77 3719.02 285.07 o 5 13 0 820.36 667.10 201.11 o 7 13 0 1298.58 1864.87 187.98 o 0 14 0 287.38 313.52 233.99 o 2 14 0 118.80 130.25 250.12 o -17 1 1 1898.06 1596.68 231.08 o -15 1 1 2568.66 2880.34 220.73 o -13 1 1 2464.03 2392.90 205.59 o -11 1 1 16693.50 15465.43 204.14 o -9 1 1 1716.18 1867.72 86.56 o -7 1 1 4891.73 5001.91 81.59 o -5 1 1 2433.44 2693.79 63.52 o -3 1 1 56126.54 50719.38 188.92 o -1 1 1 37313.75 38977.00 219.97 o 1 1 1 12862.64 17073.25 133.70 o 3 1 1 6356.50 6138.24 101.51 o 5 1 1 10759.45 12832.58 653.54 o 7 1 1 12569.26 17874.87 152.34 o 9 1 1 2393.91 2662.85 102.23 o 11 1 1 7198.10 6187.13 168.11 o 13 1 1 1526.95 1920.58 215.61 o 15 1 1 2097.94 2011.88 261.65 o 17 1 1 1795.74 1990.29 217.50 o -18 2 1 0.72 12.58 185.17 o -16 2 1 233.80 299.98 149.55 o -14 2 1 24.74 76.65 132.16 o -12 2 1 1427.98 1727.49 158.69 o -10 2 1 9135.44 8463.59 129.92 o -8 2 1 1985.63 2142.91 77.33 o -6 2 1 3526.80 3131.44 85.48 o -4 2 1 448.83 455.87 39.25 o -2 2 1 16063.92 16931.33 152.62 o 0 2 1 190.36 180.97 24.56 o 2 2 1 3949.57 3997.39 54.69 o 4 2 1 3270.65 3253.42 63.60 o 6 2 1 4086.22 3760.71 87.56 o 8 2 1 2983.07 3219.06 91.42 o 10 2 1 144.89 130.83 62.90 o 12 2 1 3968.38 4177.88 148.37 o 14 2 1 519.44 493.33 151.87 o 16 2 1 114.73 136.59 149.54 o 18 2 1 44.07 59.18 186.24 o -17 3 1 1151.17 1103.19 193.24 o -15 3 1 1464.16 1808.21 216.75 o -13 3 1 199.69 183.85 131.10 o -11 3 1 7.05 29.00 62.43 o -9 3 1 17605.49 18503.76 190.12 o -7 3 1 7123.02 6555.25 134.67 o -5 3 1 17923.38 17895.02 198.09 o -3 3 1 61587.69 55249.24 335.66 o -1 3 1 4403.39 4054.87 79.02 o 1 3 1 19526.62 22090.94 175.30 o 3 3 1 21871.88 26521.56 177.91 o 5 3 1 43119.04 42629.03 234.07 o 7 3 1 142.83 140.50 37.05 o 9 3 1 19839.43 19482.63 272.23 o 11 3 1 10650.81 9792.29 199.48 o 13 3 1 6152.27 5936.29 264.10 o 15 3 1 6410.68 5778.76 344.25 o 17 3 1 1195.51 1430.32 210.59 o -18 4 1 1125.25 1118.82 198.79 o -16 4 1 76.78 84.72 164.95 o -14 4 1 1277.69 1505.93 182.08 o -12 4 1 655.64 661.88 139.09 o -10 4 1 645.18 839.83 131.36 o -8 4 1 2955.56 2682.69 136.16 o -6 4 1 29.94 102.01 45.99 o -4 4 1 50420.02 44896.02 327.96 o -2 4 1 774.54 741.15 52.57 o 0 4 1 4941.50 4824.53 100.42 o 2 4 1 13787.14 14341.34 144.96 o 4 4 1 1093.66 1352.57 82.45 o 6 4 1 2818.66 2794.72 101.26 o 8 4 1 1058.15 1367.04 128.00 o 10 4 1 9116.22 8101.39 212.20 o 12 4 1 2567.71 2463.37 140.60 o 14 4 1 3911.27 3772.01 263.64 o 16 4 1 343.96 326.20 165.69 o -17 5 1 395.76 355.59 120.06 o -15 5 1 4072.66 4130.79 285.60 o -13 5 1 1622.20 1837.32 182.78 o -11 5 1 7675.97 7203.46 302.14 o -9 5 1 358.98 360.78 88.84 o -7 5 1 21642.40 19449.49 261.29 o -5 5 1 10828.67 11833.95 873.66 o -3 5 1 1112.05 1080.18 45.15 o -1 5 1 17944.42 20470.59 209.97 o 1 5 1 745.42 815.66 60.01 o 3 5 1 30195.76 26601.46 306.71 o 5 5 1 341.26 300.26 57.19 o 7 5 1 27066.55 26050.68 255.07 o 9 5 1 3375.61 3306.60 171.36 o 11 5 1 2160.66 2074.77 167.31 o 13 5 1 4372.98 4107.75 254.28 o 15 5 1 606.16 613.12 182.65 o 17 5 1 4416.58 4159.33 329.54 o -16 6 1 2802.16 3237.21 204.73 o -14 6 1 240.84 220.16 107.07 o -12 6 1 3547.88 2894.52 248.76 o -10 6 1 1406.89 1516.31 165.27 o -8 6 1 588.97 601.92 104.41 o -6 6 1 26746.25 26148.03 283.81 o -4 6 1 777.55 838.31 71.21 o -2 6 1 4986.43 4601.79 159.33 o 0 6 1 464.08 444.16 71.23 o 2 6 1 4848.81 5185.17 121.19 o 4 6 1 6560.65 6337.23 133.80 o 6 6 1 718.84 1150.92 90.64 o 8 6 1 4299.29 3842.61 245.73 o 10 6 1 2570.07 2585.39 168.34 o 12 6 1 5460.66 5689.56 296.63 o 14 6 1 330.31 252.43 165.40 o 16 6 1 1091.99 986.09 281.82 o -15 7 1 514.59 883.83 333.98 o -13 7 1 7365.84 6782.50 350.60 o -11 7 1 234.85 276.64 118.97 o -9 7 1 13190.47 11614.60 327.40 o -7 7 1 442.21 443.77 70.58 o -5 7 1 1597.08 1890.92 121.54 o -3 7 1 704.05 1108.65 102.80 o -1 7 1 206.72 211.51 62.92 o 1 7 1 25640.98 29934.07 252.91 o 3 7 1 28.19 75.34 52.90 o 5 7 1 15583.61 14173.50 242.83 o 7 7 1 40.14 20.86 80.34 o 9 7 1 2621.02 2165.46 217.90 o 11 7 1 3199.24 3223.96 206.43 o 13 7 1 36.78 25.30 102.43 o 15 7 1 4305.07 4492.44 212.87 o -14 8 1 4197.93 4171.58 242.35 o -12 8 1 2113.32 2561.31 188.79 o -10 8 1 3678.89 3555.67 256.32 o -8 8 1 4890.72 4249.57 293.00 o -6 8 1 643.29 686.83 92.11 o -4 8 1 13896.42 14299.03 241.43 o -2 8 1 4.26 23.63 81.27 o 0 8 1 12980.21 12126.00 207.87 o 2 8 1 2030.62 1829.69 133.61 o 4 8 1 565.51 879.46 163.42 o 6 8 1 11602.57 10024.91 280.51 o 8 8 1 405.83 356.47 99.95 o 10 8 1 5684.88 5396.58 300.42 o 12 8 1 2610.36 2490.16 197.04 o 14 8 1 1628.77 1760.09 278.94 o -13 9 1 293.24 724.41 337.73 o -11 9 1 5948.67 6078.59 289.39 o -9 9 1 1595.54 1610.83 150.64 o -7 9 1 5168.29 4322.43 266.92 o -5 9 1 573.18 619.55 87.01 o -3 9 1 7394.82 7485.17 170.24 o -1 9 1 4194.37 4048.87 171.22 o 1 9 1 291.71 234.57 60.76 o 3 9 1 8206.18 7872.02 281.83 o 5 9 1 836.37 773.06 184.81 o 7 9 1 4782.94 4434.14 264.49 o 9 9 1 2051.27 2226.92 189.77 o 11 9 1 826.84 695.05 198.83 o 13 9 1 1363.57 1432.74 274.33 o -12 10 1 949.10 1209.13 138.44 o -10 10 1 1625.04 1933.25 188.92 o -8 10 1 615.43 611.11 111.05 o -6 10 1 10458.64 16605.91 346.38 o -4 10 1 429.05 371.70 100.95 o -2 10 1 14278.43 14240.74 285.90 o 0 10 1 3101.99 2850.78 139.79 o 2 10 1 11213.03 15785.08 221.53 o 4 10 1 2723.58 2948.58 129.90 o 6 10 1 633.74 724.46 172.12 o 8 10 1 10000.32 8679.44 499.10 o 10 10 1 356.86 312.94 128.52 o 12 10 1 6130.54 5556.34 493.91 o -11 11 1 345.36 379.80 130.25 o -9 11 1 2175.21 2530.13 224.93 o -7 11 1 64.77 54.04 115.70 o -5 11 1 1433.07 1709.18 171.54 o -3 11 1 1026.59 1292.92 119.07 o -1 11 1 53.56 89.45 76.23 o 1 11 1 7468.30 6540.46 224.15 o 3 11 1 518.40 726.06 110.34 o 5 11 1 5716.65 5292.27 230.82 o 7 11 1 81.40 179.24 102.87 o 9 11 1 1500.94 1935.30 161.23 o 11 11 1 232.32 211.10 93.56 o -10 12 1 121.77 91.06 116.99 o -8 12 1 3383.44 3052.79 312.94 o -6 12 1 1178.44 1144.35 130.96 o -4 12 1 7884.47 7714.81 295.05 o -2 12 1 1.03 5.42 87.87 o 0 12 1 13509.32 12343.75 269.95 o 2 12 1 2223.42 2178.13 170.91 o 4 12 1 2506.17 2456.16 205.19 o 6 12 1 4268.32 3679.34 294.30 o 8 12 1 595.64 543.47 88.53 o -7 13 1 862.33 1288.95 179.94 o -5 13 1 167.03 156.36 98.97 o -3 13 1 106.45 138.49 91.58 o -1 13 1 1978.58 2140.02 165.38 o 1 13 1 566.77 661.62 115.25 o 3 13 1 3010.20 2958.45 271.09 o 5 13 1 65.68 157.10 124.63 o 7 13 1 1692.07 1953.23 176.97 o -2 14 1 3746.87 3276.98 298.95 o 0 14 1 332.11 319.13 120.18 o 2 14 1 2736.74 2904.42 234.19 o -18 0 2 9253.83 8422.97 580.93 o -16 0 2 34.70 74.35 176.36 o -14 0 2 5531.86 5604.75 366.54 o -12 0 2 8968.46 8181.49 439.16 o -10 0 2 257.71 280.52 54.43 o -8 0 2 15354.88 20438.25 195.20 o -6 0 2 14339.46 15146.82 129.01 o -4 0 2 1419.34 1631.83 85.91 o -2 0 2 4110.03 3738.04 67.44 o 0 0 2 4053.81 3879.24 81.30 o 2 0 2 73239.88 78723.18 10817.46 o 4 0 2 1305.98 1338.80 106.28 o 6 0 2 143380.17 134683.94 744.12 o 8 0 2 8813.92 7813.52 192.11 o 10 0 2 33880.06 34627.12 453.42 o 12 0 2 1256.02 1103.66 152.21 o 14 0 2 2072.41 1799.28 274.33 o 16 0 2 3328.20 3406.65 323.89 o 18 0 2 32.27 21.90 221.31 o -17 1 2 594.84 592.05 181.90 o -15 1 2 2851.72 2722.46 240.61 o -13 1 2 4379.53 4322.84 233.63 o -11 1 2 603.17 689.42 100.84 o -9 1 2 2899.31 3079.12 82.32 o -7 1 2 761.78 681.21 51.29 o -5 1 2 2431.40 2848.96 47.50 o -3 1 2 16070.83 19618.32 134.83 o -1 1 2 70823.70 67830.91 273.46 o 1 1 2 22946.49 27810.24 150.23 o 3 1 2 40043.86 39439.77 2479.18 o 5 1 2 37.55 29.53 45.17 o 7 1 2 263.69 280.97 52.00 o 9 1 2 10.20 40.34 41.51 o 11 1 2 2575.50 2545.30 127.17 o 13 1 2 1895.84 1841.65 157.09 o 15 1 2 4423.64 4016.98 291.35 o 17 1 2 1262.37 1663.25 233.51 o -18 2 2 667.73 614.06 177.85 o -16 2 2 4491.36 3937.15 332.70 o -14 2 2 5659.00 5604.75 306.66 o -12 2 2 1713.54 1588.59 169.74 o -10 2 2 31022.94 33986.53 220.23 o -8 2 2 4992.24 4723.16 106.28 o -6 2 2 26879.36 27205.52 257.33 o -4 2 2 61.23 115.26 41.97 o -2 2 2 46763.44 43812.70 245.18 o 0 2 2 84989.66 74526.23 282.31 o 2 2 2 23648.66 20552.87 159.01 o 4 2 2 39881.81 36951.46 294.37 o 6 2 2 12893.19 14196.90 169.71 o 8 2 2 55583.77 49593.16 367.54 o 10 2 2 1088.37 989.54 86.98 o 12 2 2 14806.97 15023.09 224.47 o 14 2 2 692.57 661.04 171.79 o 16 2 2 350.94 309.77 164.43 o 18 2 2 2227.23 2272.68 241.67 o -17 3 2 295.54 281.09 157.49 o -15 3 2 8269.56 7327.09 364.32 o -13 3 2 78.58 95.70 104.73 o -11 3 2 4420.79 4186.76 244.82 o -9 3 2 1990.32 2209.13 111.78 o -7 3 2 760.51 750.05 57.70 o -5 3 2 27265.46 25336.42 233.92 o -3 3 2 1340.71 1187.03 50.65 o -1 3 2 18753.31 18536.13 200.57 o 1 3 2 28531.34 26873.28 196.08 o 3 3 2 9168.18 8386.41 102.67 o 5 3 2 3193.35 3393.06 75.57 o 7 3 2 874.15 1018.85 92.43 o 9 3 2 3221.06 3261.28 173.64 o 11 3 2 531.47 580.93 76.71 o 13 3 2 7761.98 7472.19 247.19 o 15 3 2 712.38 980.23 334.27 o 17 3 2 1713.96 1807.32 255.02 o -18 4 2 2413.95 2221.46 252.01 o -16 4 2 3437.94 3400.89 207.57 o -14 4 2 2027.76 2100.12 223.32 o -12 4 2 8428.56 7506.11 318.45 o -10 4 2 581.86 558.13 91.08 o -8 4 2 45325.42 43336.45 374.00 o -6 4 2 4984.65 4781.40 114.66 o -4 4 2 117904.38 135120.38 1740.56 o -2 4 2 2427.36 2455.14 80.40 o 0 4 2 3122.73 2792.47 99.80 o 2 4 2 17471.01 22700.48 213.49 o 4 4 2 4289.81 4689.89 90.00 o 6 4 2 33304.93 30798.86 219.23 o 8 4 2 423.51 508.32 77.01 o 10 4 2 2331.83 2148.96 165.03 o 12 4 2 31.24 84.24 77.71 o 14 4 2 4454.21 4813.81 286.83 o 16 4 2 3918.68 3573.92 312.80 o -17 5 2 2535.35 2720.98 194.44 o -15 5 2 3.86 74.92 99.53 o -13 5 2 6094.65 5935.51 301.31 o -11 5 2 502.39 419.56 165.98 o -9 5 2 4410.13 4187.75 153.18 o -7 5 2 9821.68 13075.70 191.80 o -5 5 2 3.88 32.04 44.88 o -3 5 2 6117.91 5743.78 145.98 o -1 5 2 2298.00 2251.44 112.93 o 1 5 2 41290.57 42401.33 302.68 o 3 5 2 1521.59 1770.10 86.18 o 5 5 2 16093.13 20913.66 207.68 o 7 5 2 143.20 102.88 75.59 o 9 5 2 144.05 177.93 71.91 o 11 5 2 6429.48 6062.75 218.04 o 13 5 2 1479.05 1262.60 149.82 o 15 5 2 2028.86 2004.28 241.57 o 17 5 2 188.41 220.45 182.08 o -16 6 2 503.38 437.37 93.52 o -14 6 2 3552.03 3906.60 238.06 o -12 6 2 2295.06 1953.34 218.08 o -10 6 2 11418.12 12489.93 1884.58 o -8 6 2 0.90 10.69 63.60 o -6 6 2 30316.05 28396.20 313.57 o -4 6 2 36.32 84.49 61.96 o -2 6 2 19623.84 19093.06 213.37 o 0 6 2 3412.53 3016.77 142.79 o 2 6 2 244.24 883.36 72.90 o 4 6 2 3048.04 2839.56 137.45 o 6 6 2 1029.60 1013.87 89.58 o 8 6 2 7041.32 6419.22 249.26 o 10 6 2 19.15 26.12 91.29 o 12 6 2 5959.99 5744.09 311.07 o 14 6 2 3345.71 3385.90 366.54 o 16 6 2 656.38 738.27 275.48 o -15 7 2 1876.34 1988.38 177.67 o -13 7 2 230.50 250.70 119.36 o -11 7 2 4304.21 4082.38 267.52 o -9 7 2 1463.88 1303.43 163.97 o -7 7 2 253.36 243.39 78.43 o -5 7 2 1193.36 1477.27 105.17 o -3 7 2 1031.47 1061.64 94.12 o -1 7 2 9055.38 8305.05 186.59 o 1 7 2 315.91 317.31 60.59 o 3 7 2 12906.58 15181.67 187.39 o 5 7 2 526.94 504.10 71.89 o 7 7 2 7914.67 6983.67 253.96 o 9 7 2 8109.61 7257.12 284.25 o 11 7 2 1490.48 1370.50 143.85 o 13 7 2 2658.66 2664.26 194.64 o 15 7 2 109.87 153.30 273.75 o -14 8 2 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