data_2019582 _cell_angle_alpha 90.000 _cell_angle_beta 109.900 _cell_angle_gamma 90.000 _cell_length_a 20.5077 _cell_length_b 10.8985 _cell_length_c 8.2818 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.8332 _[local]_cod_data_source_file yp3071Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' t in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.68 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 100309.79 90785.92 4475.85 o 4 0 0 21225.28 19096.35 715.86 o 6 0 0 19151.91 17294.82 663.00 o 8 0 0 17323.15 16568.77 647.53 o 10 0 0 71841.46 73199.60 3790.29 o 12 0 0 61584.16 65251.11 2023.72 o 14 0 0 28589.99 29483.09 962.77 o 16 0 0 14049.06 15328.88 648.01 o 18 0 0 18879.59 20391.61 840.05 o 20 0 0 10144.71 11376.97 528.75 o 22 0 0 8865.09 9810.14 484.58 o 1 1 0 94333.44 92751.64 4567.32 o 3 1 0 129989.28 137155.81 3537.86 o 5 1 0 40590.04 42901.26 1118.21 o 7 1 0 44915.65 45237.57 1187.86 o 9 1 0 43994.97 44034.23 1051.08 o 11 1 0 34246.79 32840.67 802.76 o 13 1 0 31811.25 32049.60 792.99 o 15 1 0 19657.57 20913.51 596.11 o 17 1 0 16361.56 17885.23 526.28 o 19 1 0 11185.64 12784.90 404.81 o 21 1 0 9741.15 10369.01 353.29 o 23 1 0 7231.89 7853.70 300.26 o 0 2 0 21724.30 22839.48 1146.91 o 2 2 0 66965.28 70154.61 3465.41 o 4 2 0 60500.20 63950.95 1886.36 o 6 2 0 57588.95 61596.59 1596.07 o 8 2 0 28779.25 30267.28 667.30 o 10 2 0 17344.30 17261.68 435.20 o 12 2 0 19359.98 19012.11 497.87 o 14 2 0 19684.82 19249.84 502.01 o 16 2 0 14985.44 15621.97 464.26 o 18 2 0 7365.34 7540.83 273.09 o 20 2 0 10069.76 9852.95 337.15 o 22 2 0 3908.57 4299.30 215.33 o 1 3 0 2415.46 2259.37 113.35 o 3 3 0 45343.15 46449.77 1704.26 o 5 3 0 45084.72 46879.20 1102.37 o 7 3 0 29102.17 32242.81 769.81 o 9 3 0 11634.35 12112.27 315.54 o 11 3 0 5942.70 6179.16 193.38 o 13 3 0 3311.41 3233.39 138.18 o 15 3 0 13013.58 12697.30 358.05 o 17 3 0 11050.60 10734.17 347.47 o 19 3 0 3266.87 3309.19 177.43 o 21 3 0 2065.41 2288.00 179.68 o 0 4 0 4068.83 3651.16 179.22 o 2 4 0 157.82 197.83 42.68 o 4 4 0 4521.23 4330.75 204.65 o 6 4 0 11529.79 11881.02 302.83 o 8 4 0 13127.80 14019.96 357.69 o 10 4 0 3928.99 4133.12 141.83 o 12 4 0 1355.01 1465.57 89.46 o 14 4 0 1014.23 1105.62 98.50 o 16 4 0 599.08 500.59 101.00 o 18 4 0 2514.54 2574.97 174.95 o 20 4 0 801.03 601.20 184.57 o 22 4 0 516.12 420.32 516.84 o 1 5 0 1623.34 2048.92 97.62 o 3 5 0 72.99 9.12 49.03 o 5 5 0 187.48 149.68 58.10 o 7 5 0 249.24 461.60 71.26 o 9 5 0 1328.45 1485.18 79.17 o 11 5 0 10.09 17.33 50.84 o 13 5 0 398.05 439.27 72.88 o 15 5 0 0.09 -25.24 72.86 o 17 5 0 331.57 235.23 103.66 o 19 5 0 11.81 -209.23 152.59 o 21 5 0 29.36 -132.98 168.26 o 0 6 0 1340.20 1359.09 124.19 o 2 6 0 1856.69 2016.28 124.52 o 4 6 0 11436.83 11656.60 409.28 o 6 6 0 2275.16 2279.63 96.14 o 8 6 0 3818.42 4225.03 143.63 o 10 6 0 2061.24 2255.65 110.58 o 12 6 0 159.33 150.89 64.36 o 14 6 0 1923.38 2098.48 131.15 o 16 6 0 1420.04 1354.04 125.76 o 18 6 0 1664.34 1520.65 216.41 o 20 6 0 1135.05 1392.52 466.75 o 1 7 0 11562.81 10808.26 430.75 o 3 7 0 10521.61 10502.40 384.59 o 5 7 0 10476.44 10030.28 376.49 o 7 7 0 7486.64 7596.35 223.60 o 9 7 0 3434.32 3419.53 137.23 o 11 7 0 2653.86 2945.31 132.81 o 13 7 0 7593.97 8102.73 259.57 o 15 7 0 3018.85 3380.63 164.35 o 17 7 0 3890.19 4156.31 397.66 o 19 7 0 2505.04 2035.29 258.44 o 0 8 0 14992.69 14706.21 778.16 o 2 8 0 11371.29 11216.46 417.32 o 4 8 0 12735.62 12186.27 448.58 o 6 8 0 13484.71 13024.25 481.36 o 8 8 0 8150.33 8118.12 245.03 o 10 8 0 10548.11 10980.69 315.61 o 12 8 0 6851.26 7362.04 242.76 o 14 8 0 4268.42 4538.63 191.49 o 16 8 0 5607.05 5611.65 344.36 o 18 8 0 3124.23 2773.90 471.83 o 1 9 0 13629.20 12485.00 465.92 o 3 9 0 11747.42 11168.82 459.50 o 5 9 0 8033.81 8135.08 346.47 o 7 9 0 14702.40 14400.42 393.57 o 9 9 0 8808.72 8944.96 273.43 o 11 9 0 9328.26 9423.01 291.96 o 13 9 0 6759.21 6859.26 243.81 o 15 9 0 4939.88 5042.80 298.21 o 0 10 0 8960.84 8376.80 643.14 o 2 10 0 11273.26 10860.38 433.36 o 4 10 0 10239.51 10421.80 423.82 o 6 10 0 5858.71 5866.36 314.20 o 8 10 0 7391.30 7184.98 257.99 o 10 10 0 7997.15 8035.41 264.56 o 12 10 0 6206.31 6147.49 247.01 o 14 10 0 6463.45 6199.89 302.12 o 1 11 0 5157.05 4882.96 276.35 o 3 11 0 4120.51 3952.24 253.31 o 5 11 0 8996.96 8651.21 388.88 o 7 11 0 5285.71 4981.05 204.27 o 9 11 0 4653.82 4494.06 191.43 o 11 11 0 4055.98 4307.58 235.28 o 0 12 0 2346.27 2514.49 391.98 o 2 12 0 3250.20 2855.47 230.18 o 4 12 0 2505.31 1982.33 206.62 o 6 12 0 1926.24 2124.10 162.32 o 8 12 0 3328.60 3068.74 166.24 o 1 13 0 1044.83 1425.73 354.96 o -23 1 1 425.66 163.42 193.21 o -21 1 1 1610.90 1874.30 252.20 o -19 1 1 542.11 729.41 102.29 o -17 1 1 2219.87 2392.15 129.76 o -15 1 1 3458.59 3689.62 166.75 o -13 1 1 5962.77 6054.86 264.03 o -11 1 1 2232.83 2259.26 95.01 o -9 1 1 8176.39 8866.22 220.71 o -7 1 1 8374.70 9077.02 234.18 o -5 1 1 977.51 1089.87 46.96 o -3 1 1 2462.91 2342.86 333.18 o 1 1 1 30335.18 31550.18 1105.10 o 3 1 1 7541.02 7817.12 213.82 o 5 1 1 40128.80 39803.52 1393.70 o 7 1 1 7098.82 6921.91 210.25 o 9 1 1 1848.14 1946.87 94.53 o 11 1 1 2764.09 2909.03 129.10 o 13 1 1 257.76 184.89 69.79 o 15 1 1 1700.52 1854.91 122.53 o 17 1 1 2773.74 3582.79 173.07 o 19 1 1 3015.46 3304.12 174.64 o 21 1 1 257.26 253.70 106.38 o -22 2 1 3114.27 3508.54 267.15 o -20 2 1 5998.19 6424.56 311.05 o -18 2 1 8298.98 8841.90 493.81 o -16 2 1 7698.92 7992.47 342.81 o -14 2 1 8876.68 9053.44 432.62 o -12 2 1 16744.60 17657.35 453.15 o -10 2 1 6054.12 5779.36 177.71 o -8 2 1 27359.94 29583.09 783.77 o -6 2 1 36841.56 38109.85 994.10 o -4 2 1 13061.08 14018.01 423.24 o -2 2 1 43788.68 44997.54 1327.93 o 0 2 1 3668.12 3387.01 185.83 o 2 2 1 6771.92 6932.65 256.64 o 4 2 1 59932.50 60899.21 1422.24 o 6 2 1 48168.14 50303.52 1188.50 o 8 2 1 24791.32 25488.22 685.81 o 10 2 1 9762.33 9179.71 277.94 o 12 2 1 2888.43 2759.21 122.10 o 14 2 1 5740.89 5812.67 216.49 o 16 2 1 7301.65 7301.45 259.47 o 18 2 1 5304.74 5298.06 315.58 o 20 2 1 2405.26 2695.88 168.51 o -23 3 1 4186.13 4887.69 343.52 o -21 3 1 4465.49 4566.95 316.63 o -19 3 1 13037.11 14115.97 630.41 o -17 3 1 9529.38 9789.78 330.39 o -15 3 1 16950.48 17393.14 510.64 o -13 3 1 18605.00 19188.10 495.11 o -11 3 1 30487.00 33899.52 755.67 o -9 3 1 43474.47 48485.46 1520.45 o -7 3 1 22166.48 22526.89 543.66 o -5 3 1 31723.46 32550.62 853.70 o -3 3 1 15901.77 16122.71 507.36 o -1 3 1 36979.72 37875.79 1118.90 o 1 3 1 47449.73 45207.25 1648.86 o 3 3 1 80051.70 78723.57 2299.32 o 5 3 1 64061.71 66796.57 1730.93 o 7 3 1 35423.17 38364.63 914.90 o 9 3 1 17667.91 17510.73 483.91 o 11 3 1 11707.28 11660.74 315.79 o 13 3 1 13035.11 12158.25 368.13 o 15 3 1 14384.62 13047.93 397.41 o 17 3 1 9437.59 9075.13 308.38 o 19 3 1 4546.44 4151.54 200.01 o 21 3 1 5250.20 5105.97 233.16 o -22 4 1 5076.93 5017.14 351.35 o -20 4 1 5516.99 5607.58 356.11 o -18 4 1 10877.08 10927.79 449.08 o -16 4 1 26314.72 26195.33 740.99 o -14 4 1 23224.13 23747.41 869.42 o -12 4 1 23807.93 24546.71 724.01 o -10 4 1 37917.90 39930.26 957.86 o -8 4 1 23464.58 24490.97 595.30 o -6 4 1 50900.86 53642.59 1263.10 o -4 4 1 34846.96 35361.03 951.72 o -2 4 1 29454.30 29703.45 783.47 o 0 4 1 51275.45 50523.79 1852.20 o 2 4 1 101847.59 106298.71 3470.71 o 4 4 1 53953.02 55390.48 1439.61 o 6 4 1 33656.79 35072.43 924.06 o 8 4 1 39158.70 41331.89 991.02 o 10 4 1 15493.44 16078.29 419.19 o 12 4 1 27920.42 28022.88 771.46 o 14 4 1 15043.85 14677.72 514.27 o 16 4 1 8592.31 7951.85 313.94 o 18 4 1 9824.68 9229.29 361.22 o 20 4 1 6597.16 6841.61 308.56 o -21 5 1 5863.51 5138.11 359.81 o -19 5 1 7999.18 7585.36 367.86 o -17 5 1 14343.10 14195.85 540.46 o -15 5 1 18002.44 18305.01 734.80 o -13 5 1 26052.72 27757.60 695.16 o -11 5 1 23179.01 24549.86 612.15 o -9 5 1 32569.33 33887.87 819.48 o -7 5 1 32667.79 33915.76 815.13 o -5 5 1 33707.62 34033.91 929.83 o -3 5 1 55576.90 53526.81 1399.46 o -1 5 1 48027.21 46601.49 1220.92 o 1 5 1 72215.45 74618.25 2259.61 o 3 5 1 28801.90 27374.12 862.66 o 5 5 1 26881.13 28127.96 756.41 o 7 5 1 19578.02 19972.25 459.99 o 9 5 1 36393.74 37999.84 921.35 o 11 5 1 35597.80 37775.46 924.49 o 13 5 1 16117.27 16461.32 485.76 o 15 5 1 11424.06 10800.78 389.49 o 17 5 1 4842.84 4670.11 261.16 o 19 5 1 7729.90 7090.00 313.42 o -20 6 1 4821.68 4508.69 341.98 o -18 6 1 5745.37 5480.98 308.63 o -16 6 1 8202.69 8522.44 410.52 o -14 6 1 16769.31 18009.42 541.80 o -12 6 1 31932.07 34363.18 969.40 o -10 6 1 15984.89 16784.26 434.85 o -8 6 1 19853.87 20531.88 514.91 o -6 6 1 17045.36 16625.71 484.00 o -4 6 1 33680.88 31889.74 1009.41 o -2 6 1 61008.93 59937.57 1570.16 o 0 6 1 36655.39 35308.58 1104.42 o 2 6 1 19218.16 18483.20 607.04 o 4 6 1 20887.21 20972.19 687.59 o 6 6 1 26890.92 27792.88 679.56 o 8 6 1 22146.91 23861.77 597.69 o 10 6 1 20716.09 21344.89 548.07 o 12 6 1 9421.38 9488.14 307.41 o 14 6 1 12137.33 11902.27 379.37 o 16 6 1 9122.23 8548.52 468.89 o 18 6 1 7401.79 7031.33 310.80 o -19 7 1 4355.50 4401.33 296.85 o -17 7 1 2870.62 2911.70 278.41 o -15 7 1 5833.21 6239.78 549.89 o -13 7 1 6171.69 6626.61 220.14 o -11 7 1 15188.77 16057.40 429.20 o -9 7 1 16772.97 16962.54 442.81 o -7 7 1 11925.09 12041.95 374.91 o -5 7 1 16718.75 16426.13 565.99 o -3 7 1 17648.06 16255.96 556.07 o -1 7 1 23984.65 22200.57 620.55 o 1 7 1 17553.82 17446.86 802.61 o 3 7 1 12447.80 12343.79 439.07 o 5 7 1 10739.16 10390.15 387.61 o 7 7 1 13576.92 14130.63 376.07 o 9 7 1 9012.15 9331.61 273.36 o 11 7 1 10085.71 10564.50 309.00 o 13 7 1 8414.59 8527.88 293.23 o 15 7 1 4553.81 4499.73 209.74 o 17 7 1 6468.26 6238.50 336.41 o -18 8 1 2785.67 2699.54 515.49 o -16 8 1 1631.05 1872.81 195.12 o -14 8 1 2241.03 2365.51 174.38 o -12 8 1 896.64 1069.31 150.66 o -10 8 1 4568.65 5101.38 179.76 o -8 8 1 8228.28 8045.41 240.73 o -6 8 1 14681.85 14416.99 442.86 o -4 8 1 8459.65 7924.80 324.30 o -2 8 1 4703.23 4356.22 182.93 o 0 8 1 4275.45 4263.89 211.24 o 2 8 1 4837.94 4765.08 229.28 o 4 8 1 6375.85 6696.20 288.76 o 6 8 1 3947.01 3993.18 181.89 o 8 8 1 4619.20 4754.62 171.32 o 10 8 1 3457.14 3567.12 228.65 o 12 8 1 3957.37 4186.93 187.78 o 14 8 1 2719.64 2743.10 181.25 o 16 8 1 2685.07 2650.80 199.23 o -17 9 1 721.85 666.12 175.92 o -15 9 1 68.06 -60.74 131.47 o -13 9 1 253.14 231.52 113.62 o -11 9 1 778.32 875.41 119.59 o -9 9 1 1469.89 1595.37 103.18 o -7 9 1 3590.72 3319.97 167.52 o -5 9 1 849.80 736.63 123.00 o -3 9 1 732.96 626.34 114.11 o -1 9 1 805.82 697.97 139.19 o 1 9 1 1012.05 1164.50 138.63 o 3 9 1 2945.21 3076.61 227.49 o 5 9 1 1011.82 1098.80 140.59 o 7 9 1 281.31 273.35 75.47 o 9 9 1 526.89 548.84 85.83 o 11 9 1 472.06 408.52 175.81 o 13 9 1 903.17 939.44 118.25 o 15 9 1 1069.45 1042.16 133.10 o -14 10 1 5.72 158.13 142.09 o -12 10 1 46.60 15.60 105.14 o -10 10 1 96.68 38.51 96.48 o -8 10 1 27.98 -120.43 80.29 o -6 10 1 11.32 -25.41 78.94 o -4 10 1 1081.09 1017.74 141.79 o -2 10 1 57.36 81.73 195.27 o 0 10 1 15.95 -134.91 89.94 o 2 10 1 146.50 108.38 106.49 o 4 10 1 365.50 468.00 124.36 o 6 10 1 446.51 391.38 102.58 o 8 10 1 3.97 -90.42 77.02 o 10 10 1 3.41 -119.83 86.53 o 12 10 1 39.29 -141.57 95.97 o -13 11 1 483.58 187.71 145.05 o -11 11 1 582.88 512.75 129.53 o -9 11 1 1002.05 858.77 125.30 o -7 11 1 566.70 436.96 107.51 o -5 11 1 669.81 541.84 144.16 o -3 11 1 382.51 282.76 130.69 o -1 11 1 410.30 423.80 241.72 o 1 11 1 948.63 1150.43 156.22 o 3 11 1 773.00 671.99 146.47 o 5 11 1 1191.90 1487.54 181.36 o 7 11 1 569.51 483.91 99.03 o 9 11 1 188.14 32.69 99.48 o 11 11 1 159.30 -114.83 100.65 o -8 12 1 1995.46 2085.38 166.30 o -6 12 1 1535.47 1443.70 143.68 o -4 12 1 2376.61 2044.41 208.32 o -2 12 1 1416.05 1382.55 231.71 o 0 12 1 1274.77 1560.60 239.62 o 2 12 1 1563.41 1447.24 186.57 o 4 12 1 979.68 1076.55 180.15 o 6 12 1 1707.27 1698.01 144.67 o 8 12 1 1061.84 1016.66 127.87 o -1 13 1 1856.42 1161.76 399.24 o -24 0 2 8918.30 10638.68 842.04 o -22 0 2 7628.29 9047.52 736.05 o -20 0 2 11881.53 14496.07 997.38 o -18 0 2 10232.96 11057.30 558.33 o -16 0 2 26348.26 27346.38 904.98 o -14 0 2 45794.58 49386.86 2633.84 o -12 0 2 44922.16 46515.34 3455.46 o -10 0 2 47477.98 50106.26 1863.72 o -8 0 2 76719.51 79603.52 2421.36 o -6 0 2 67313.25 67128.34 2037.20 o -4 0 2 119502.74 121103.53 6444.47 o -2 0 2 43994.50 41470.24 2047.02 o 0 0 2 5195.76 4345.19 236.64 o 2 0 2 110446.14 102550.31 7168.19 o 4 0 2 49452.88 46485.25 2388.91 o 6 0 2 88079.16 84295.06 3102.59 o 8 0 2 56608.01 51327.00 1913.01 o 10 0 2 31275.17 29275.66 1123.68 o 12 0 2 27005.77 27004.04 1054.48 o 14 0 2 17615.44 18269.06 749.20 o 16 0 2 13587.23 14380.75 617.36 o 18 0 2 7208.47 6807.09 598.86 o 20 0 2 10760.27 10798.87 733.88 o -23 1 2 6193.51 7670.33 477.83 o -21 1 2 9476.96 10269.25 556.91 o -19 1 2 9499.02 10331.10 614.87 o -17 1 2 18185.51 19404.84 634.97 o -15 1 2 35003.62 37215.75 1285.54 o -13 1 2 36988.97 40779.01 1027.02 o -11 1 2 42153.24 44322.11 973.98 o -9 1 2 38780.62 37771.88 1369.72 o -7 1 2 57992.17 54524.70 2747.10 o -5 1 2 65069.89 66110.26 1744.66 o -1 1 2 105119.90 91993.38 3204.43 o 1 1 2 11362.44 10364.80 875.43 o 3 1 2 43675.21 42758.04 2579.40 o 5 1 2 48024.71 46323.31 1225.22 o 7 1 2 45632.54 42913.80 1486.95 o 9 1 2 56655.58 53648.10 1415.00 o 11 1 2 31690.75 30845.96 836.90 o 13 1 2 15864.56 15556.11 456.19 o 15 1 2 13256.68 13347.12 408.02 o 17 1 2 10697.26 10769.72 351.41 o 19 1 2 7290.00 7240.76 272.97 o -24 2 2 4086.86 4420.69 516.84 o -22 2 2 6807.23 7418.02 789.77 o -20 2 2 7031.42 7326.18 301.61 o -18 2 2 18595.53 19238.05 913.42 o -16 2 2 7005.52 7712.62 317.05 o -14 2 2 11326.46 11966.87 307.42 o -12 2 2 32202.27 35082.49 943.30 o -10 2 2 54471.14 60892.29 1989.24 o -8 2 2 44967.38 48423.09 1996.96 o -6 2 2 34343.67 33378.60 1958.01 o -4 2 2 22729.85 22701.17 1094.57 o -2 2 2 11220.68 10539.69 662.01 o 0 2 2 141137.02 133793.61 4169.36 o 2 2 2 44054.05 44635.34 1152.57 o 4 2 2 22367.16 22223.47 592.30 o 6 2 2 25911.59 26412.45 705.94 o 8 2 2 24970.17 24147.28 654.50 o 10 2 2 24306.13 23741.10 651.16 o 12 2 2 18961.57 18315.34 522.19 o 14 2 2 11887.26 11374.80 404.01 o 16 2 2 7087.90 6906.16 254.86 o 18 2 2 6473.53 6481.22 252.35 o 20 2 2 3662.36 3621.98 193.00 o -23 3 2 3485.81 3951.76 470.38 o -21 3 2 5468.35 5903.91 494.92 o -19 3 2 4618.78 5095.05 290.35 o -17 3 2 2775.20 3144.42 204.46 o -15 3 2 4858.57 5193.15 223.83 o -13 3 2 10447.46 11167.03 309.70 o -11 3 2 13346.57 14037.14 337.47 o -9 3 2 31814.92 35373.55 1040.72 o -7 3 2 16818.95 17456.29 524.92 o -5 3 2 12816.97 13627.46 382.45 o -3 3 2 11269.89 11422.65 280.31 o -1 3 2 14628.67 14058.62 438.47 o 1 3 2 20368.31 19574.20 517.12 o 3 3 2 29831.09 31825.28 834.46 o 5 3 2 21267.92 21793.62 587.64 o 7 3 2 12068.16 11731.43 330.72 o 9 3 2 8947.45 9096.24 273.44 o 11 3 2 5599.61 5102.87 186.04 o 13 3 2 8548.54 7711.57 259.86 o 15 3 2 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