data_2019474 _cell_angle_alpha 90.000 _cell_angle_beta 92.593 _cell_angle_gamma 90.000 _cell_length_a 14.7934 _cell_length_b 10.7307 _cell_length_c 23.3067 _exptl_crystal_F_000 2256.00 _reflns_d_resolution_high 0.8328 _cod_data_source_file gz3246IVsup5.hkl _cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' IV in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 733.32 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 155957.73 173355.91 3663.23 o 4 0 0 31821.56 33315.87 752.51 o 6 0 0 46446.05 47857.31 1325.03 o 8 0 0 11842.64 12002.95 461.23 o 10 0 0 3588.80 3758.81 230.31 o 12 0 0 103693.55 102843.47 1988.13 o 14 0 0 58625.58 61774.59 2497.13 o 16 0 0 2302.36 2132.71 303.76 o 1 1 0 58234.59 63024.90 954.04 o 3 1 0 439327.75 449728.91 8892.10 o 5 1 0 24564.71 26195.11 482.71 o 7 1 0 3507.61 3595.90 154.48 o 9 1 0 54966.29 55306.93 1129.62 o 11 1 0 82510.13 82689.58 1049.61 o 13 1 0 12027.10 13139.75 420.13 o 15 1 0 75167.17 77843.02 1443.54 o 17 1 0 15775.63 16893.25 488.75 o 0 2 0 424010.84 401355.38 8508.95 o 2 2 0 146590.25 157750.45 2378.14 o 4 2 0 113854.12 124378.08 2288.18 o 6 2 0 102794.00 106137.88 2159.92 o 8 2 0 62229.59 62606.18 1246.09 o 10 2 0 399.67 459.95 88.48 o 12 2 0 29469.35 29877.86 615.39 o 14 2 0 29078.19 29391.63 607.83 o 16 2 0 1974.32 2219.21 179.92 o 1 3 0 95325.73 100673.70 1545.47 o 3 3 0 112195.25 117691.15 2019.52 o 5 3 0 45181.69 47025.23 838.62 o 7 3 0 18855.38 20140.53 496.94 o 9 3 0 117792.66 118156.95 3557.54 o 11 3 0 42258.92 40940.72 850.49 o 13 3 0 3393.88 3484.21 207.31 o 15 3 0 17113.52 17798.68 425.06 o 17 3 0 6370.45 6401.68 315.10 o 0 4 0 63926.43 64150.36 1436.24 o 2 4 0 21024.56 21643.21 458.22 o 4 4 0 23259.64 24356.90 493.07 o 6 4 0 171637.34 175626.98 3823.27 o 8 4 0 68231.11 67223.81 3614.44 o 10 4 0 1470.36 1211.72 135.38 o 12 4 0 18533.27 18098.39 454.78 o 14 4 0 3371.40 3314.15 197.31 o 16 4 0 175.31 266.15 113.54 o 1 5 0 182.53 219.72 63.67 o 3 5 0 28867.84 28476.48 572.08 o 5 5 0 39443.37 36605.12 2397.85 o 7 5 0 4426.40 4411.96 307.39 o 9 5 0 25908.11 23524.21 980.84 o 11 5 0 168.27 257.56 137.99 o 13 5 0 1246.99 1268.05 149.96 o 15 5 0 7194.47 7058.13 248.49 o 0 6 0 5947.98 6259.30 407.04 o 2 6 0 31349.64 30610.91 625.18 o 4 6 0 7870.62 6954.30 261.84 o 6 6 0 12649.40 10814.70 425.25 o 8 6 0 10341.85 9536.80 224.70 o 10 6 0 4514.08 3878.85 233.83 o 12 6 0 3130.99 2979.32 204.77 o 14 6 0 665.31 779.60 132.86 o 1 7 0 996.07 924.96 146.92 o 3 7 0 1544.93 1713.21 194.17 o 5 7 0 10656.12 9769.48 307.99 o 7 7 0 808.57 655.38 104.79 o 9 7 0 5045.42 4481.11 205.01 o 11 7 0 287.70 57.60 112.47 o 13 7 0 684.42 823.77 136.86 o 0 8 0 41.20 195.21 164.46 o 2 8 0 2169.56 1965.58 145.58 o 4 8 0 2827.96 2510.19 280.21 o 6 8 0 257.48 172.95 145.84 o 8 8 0 637.90 599.67 140.76 o 10 8 0 15.20 152.85 130.84 o 12 8 0 74.58 46.66 121.58 o 1 9 0 923.98 835.50 183.73 o 3 9 0 8933.31 7302.52 442.46 o 5 9 0 2046.46 2162.00 267.42 o 7 9 0 11.17 30.14 145.90 o 9 9 0 70.52 263.48 126.00 o 11 9 0 39.64 80.53 139.46 o 0 10 0 4101.07 3376.90 366.58 o 2 10 0 523.19 370.19 202.64 o 4 10 0 13.53 -40.21 146.51 o 6 10 0 4125.34 3576.12 252.78 o 8 10 0 1796.18 1601.08 187.61 o 10 10 0 802.63 767.06 185.76 o 1 11 0 2438.88 1721.24 264.99 o 3 11 0 7555.73 7154.18 407.61 o 5 11 0 1101.27 987.21 175.84 o 7 11 0 1162.28 1097.57 261.75 o 9 11 0 5604.14 6215.05 465.99 o 0 12 0 3453.20 2480.45 335.53 o 2 12 0 2193.18 2501.50 421.55 o 4 12 0 1516.10 1569.27 344.74 o 6 12 0 7872.70 9016.60 589.50 o -17 1 1 1617.62 1595.92 182.25 o -15 1 1 694.94 511.97 156.75 o -13 1 1 7212.93 7125.25 317.19 o -11 1 1 33.31 -18.98 74.37 o -9 1 1 252.29 233.20 83.70 o -7 1 1 5371.13 6249.74 225.28 o -5 1 1 36328.09 40466.58 712.46 o -3 1 1 104383.08 116917.26 1919.22 o -1 1 1 10415.72 10923.43 183.02 o 3 1 1 36700.10 41124.70 1066.67 o 5 1 1 5327.09 5948.49 137.22 o 7 1 1 26.86 129.44 59.80 o 9 1 1 20402.24 21196.28 521.87 o 11 1 1 6861.25 6695.06 211.87 o 13 1 1 77.61 115.76 163.16 o 15 1 1 19.28 19.03 130.94 o 17 1 1 1974.28 2065.95 194.90 o -16 2 1 579.11 639.58 152.76 o -14 2 1 3953.85 3853.19 212.24 o -12 2 1 929.36 977.90 141.00 o -10 2 1 36810.10 35845.60 556.48 o -8 2 1 8556.03 9311.87 364.00 o -6 2 1 20008.05 21228.13 470.44 o -4 2 1 2160.16 2266.86 85.56 o -2 2 1 1447.65 1641.57 76.91 o 0 2 1 26806.34 29336.28 465.87 o 2 2 1 128086.72 144359.41 2173.70 o 4 2 1 162908.81 182100.16 2940.15 o 6 2 1 1721.49 2091.89 102.66 o 8 2 1 18076.85 18615.94 454.95 o 10 2 1 6397.73 6331.42 196.01 o 12 2 1 29817.16 28779.03 600.63 o 14 2 1 6681.06 6386.99 286.65 o 16 2 1 10227.21 10014.07 329.22 o -17 3 1 2291.83 2107.89 161.37 o -15 3 1 2520.43 2549.68 175.96 o -13 3 1 10904.65 10662.46 333.09 o -11 3 1 4212.16 4004.77 185.41 o -9 3 1 31891.55 30255.88 839.33 o -7 3 1 78195.30 84926.43 1480.53 o -5 3 1 353.46 279.22 70.33 o -3 3 1 96289.38 101388.27 1560.35 o -1 3 1 2871.30 4156.75 112.15 o 1 3 1 137249.23 143509.34 2259.30 o 3 3 1 2685.39 3018.97 95.76 o 5 3 1 92692.20 99543.87 1688.00 o 7 3 1 23132.25 24177.33 579.42 o 9 3 1 43041.67 43629.32 1244.01 o 11 3 1 34574.55 33102.85 570.76 o 13 3 1 5920.16 5915.56 252.89 o 15 3 1 39.52 93.09 108.38 o 17 3 1 4823.10 5118.68 421.76 o -16 4 1 670.82 686.26 123.00 o -14 4 1 6126.05 6207.96 275.35 o -12 4 1 21476.07 21143.35 498.37 o -10 4 1 33554.14 31847.80 771.27 o -8 4 1 10884.46 10979.67 746.80 o -6 4 1 74066.47 76755.23 2272.24 o -4 4 1 65426.93 68543.32 1184.26 o -2 4 1 3114.25 3497.28 114.40 o 0 4 1 19133.42 19554.97 349.45 o 2 4 1 52629.80 52820.41 846.70 o 4 4 1 32595.90 31983.21 623.50 o 6 4 1 57065.02 58726.48 2411.62 o 8 4 1 170197.12 168438.72 3764.19 o 10 4 1 410.04 313.72 95.12 o 12 4 1 3181.41 3134.29 199.71 o 14 4 1 5396.52 5087.11 232.02 o 16 4 1 5419.64 5190.76 267.40 o -15 5 1 16123.89 16371.18 459.06 o -13 5 1 3175.04 3235.76 198.62 o -11 5 1 332.10 301.86 123.14 o -9 5 1 51686.80 48096.19 1554.12 o -7 5 1 114124.12 113371.15 4682.25 o -5 5 1 10811.94 11169.74 739.05 o -3 5 1 45275.15 43521.07 823.63 o -1 5 1 42522.19 43377.30 1489.44 o 1 5 1 57.69 40.07 59.80 o 3 5 1 33545.61 32752.64 722.69 o 5 5 1 176550.39 164784.12 11045.98 o 7 5 1 19908.33 18240.71 1495.92 o 9 5 1 12452.05 11274.26 263.59 o 11 5 1 69256.12 66626.77 2513.31 o 13 5 1 2039.48 1771.79 160.30 o 15 5 1 1821.18 1851.93 155.25 o -14 6 1 674.47 600.88 131.05 o -12 6 1 13916.68 13337.48 554.05 o -10 6 1 19196.94 18059.72 612.06 o -8 6 1 376.87 398.68 94.42 o -6 6 1 71451.21 64606.41 2437.93 o -4 6 1 146111.94 138053.83 4826.49 o -2 6 1 23293.33 25374.71 620.54 o 0 6 1 28979.29 27548.46 655.83 o 2 6 1 61599.66 61739.45 1145.46 o 4 6 1 6748.13 6551.41 252.67 o 6 6 1 26761.32 24207.63 858.74 o 8 6 1 97162.29 92877.15 1920.51 o 10 6 1 23069.76 22153.71 858.28 o 12 6 1 2915.71 3011.61 200.84 o 14 6 1 25602.96 26249.42 831.80 o -13 7 1 20566.79 22524.96 520.22 o -11 7 1 358.69 223.92 117.51 o -9 7 1 13128.37 13216.17 511.36 o -7 7 1 32860.80 29865.65 859.42 o -5 7 1 5176.62 4833.64 242.86 o -3 7 1 70954.60 69167.05 1311.09 o -1 7 1 117589.83 119551.91 2843.45 o 1 7 1 13697.53 13589.58 473.09 o 3 7 1 40330.69 37122.93 1038.34 o 5 7 1 65266.85 59974.12 1521.04 o 7 7 1 15410.10 14014.78 321.07 o 9 7 1 17383.48 16356.83 394.75 o 11 7 1 26819.35 26878.94 551.39 o 13 7 1 9270.43 9030.00 314.87 o -12 8 1 20832.65 21237.99 499.80 o -10 8 1 17352.03 17035.17 700.24 o -8 8 1 1202.73 1091.85 145.42 o -6 8 1 35151.38 33598.40 1028.34 o -4 8 1 60972.42 57020.39 1096.70 o -2 8 1 2927.37 2417.36 159.65 o 0 8 1 52505.70 49314.12 891.79 o 2 8 1 66915.93 64277.84 1014.21 o 4 8 1 6148.54 6057.32 274.20 o 6 8 1 12230.21 10792.85 729.32 o 8 8 1 24418.07 25012.49 622.99 o 10 8 1 11537.33 10750.04 472.45 o 12 8 1 10239.23 10566.34 360.30 o -11 9 1 214.31 205.30 149.37 o -9 9 1 12701.54 12579.14 486.51 o -7 9 1 19560.92 19310.32 577.01 o -5 9 1 1078.59 873.62 173.64 o -3 9 1 20523.36 19120.28 555.18 o -1 9 1 69546.88 67090.90 1403.05 o 1 9 1 3040.61 3457.39 259.54 o 3 9 1 32885.43 32518.89 855.52 o 5 9 1 34829.24 33237.09 811.94 o 7 9 1 5119.83 4752.20 488.65 o 9 9 1 5136.72 5077.47 421.71 o 11 9 1 24260.92 25514.21 896.90 o -10 10 1 17141.26 19366.72 605.29 o -8 10 1 631.06 687.75 163.22 o -6 10 1 5320.25 5400.89 426.25 o -4 10 1 19384.62 19859.31 568.46 o -2 10 1 369.79 421.34 170.21 o 0 10 1 22629.25 21618.15 614.30 o 2 10 1 32448.37 33175.35 715.46 o 4 10 1 3760.85 3678.27 259.26 o 6 10 1 6392.82 6268.07 467.48 o 8 10 1 16828.90 17211.67 865.46 o 10 10 1 7244.47 6563.93 460.70 o -9 11 1 13438.52 14658.87 573.76 o -7 11 1 9332.03 9758.27 353.56 o -5 11 1 234.37 191.88 292.25 o -3 11 1 4561.43 4526.98 276.83 o -1 11 1 12701.78 13389.84 465.52 o 1 11 1 268.15 432.12 185.39 o 3 11 1 12617.10 13376.75 501.61 o 5 11 1 13317.49 14455.34 454.52 o 7 11 1 2204.84 2321.34 197.37 o 9 11 1 1769.29 1341.82 280.72 o -6 12 1 4015.65 3903.17 340.39 o -4 12 1 2860.16 2653.56 259.78 o -2 12 1 190.44 136.80 200.84 o 0 12 1 3563.62 3944.79 287.47 o 2 12 1 13431.72 14959.51 556.41 o 4 12 1 1443.44 1477.22 231.08 o 6 12 1 3043.52 2975.59 404.23 o -16 0 2 50267.11 51148.46 1259.71 o -14 0 2 5350.36 6614.11 471.20 o -12 0 2 22107.36 19915.08 560.24 o -10 0 2 88093.32 86446.27 1936.75 o -8 0 2 34903.31 35500.31 1097.60 o -6 0 2 1578.41 1799.84 182.47 o -4 0 2 135182.09 142346.80 3651.37 o -2 0 2 214032.11 218624.45 4612.15 o 0 0 2 25368.80 26746.14 808.66 o 2 0 2 375977.81 388367.81 14882.57 o 4 0 2 137876.73 148199.00 3174.22 o 6 0 2 4480.91 4819.58 215.11 o 8 0 2 17769.42 17512.79 607.04 o 10 0 2 107469.73 110138.09 2164.14 o 12 0 2 17458.78 15936.84 576.64 o 14 0 2 31092.70 33005.95 1222.04 o 16 0 2 66479.37 68122.78 2058.33 o -17 1 2 11581.87 12207.75 388.29 o -15 1 2 3262.43 3247.39 222.76 o -13 1 2 117031.57 119677.12 1737.82 o -11 1 2 59118.65 61318.23 769.47 o -9 1 2 21320.63 22599.30 544.78 o -7 1 2 104900.82 111058.48 2423.35 o -5 1 2 92636.95 96708.66 1616.95 o -3 1 2 200.58 349.34 79.85 o -1 1 2 222437.27 236081.77 3533.73 o 1 1 2 148658.08 154143.36 2590.12 o 3 1 2 2486.02 3000.40 88.40 o 5 1 2 68813.52 72581.02 1132.54 o 7 1 2 45806.89 47197.94 944.25 o 9 1 2 6972.91 6878.70 247.80 o 11 1 2 59255.48 60918.06 860.66 o 13 1 2 155107.33 161027.83 2763.53 o 15 1 2 14661.73 14860.38 433.26 o 17 1 2 9154.85 9224.06 342.83 o -16 2 2 23617.33 24069.35 559.03 o -14 2 2 14555.70 15066.78 531.03 o -12 2 2 30195.59 30928.47 631.61 o -10 2 2 138581.09 137204.83 1643.54 o -8 2 2 65558.75 67808.15 1220.41 o -6 2 2 3842.03 4728.22 220.74 o -4 2 2 68971.77 73131.32 1239.09 o -2 2 2 390332.72 394850.91 5914.99 o 0 2 2 958.68 1099.33 50.17 o 2 2 2 366446.75 376635.72 6307.33 o 4 2 2 175508.14 185286.41 2799.13 o 6 2 2 6687.99 7409.77 195.95 o 8 2 2 61895.48 63830.01 2392.35 o 10 2 2 92123.24 88107.55 1121.72 o 12 2 2 28619.54 28546.11 592.63 o 14 2 2 14559.53 15325.34 396.96 o 16 2 2 34151.61 35897.94 741.90 o -17 3 2 2348.03 2239.63 163.45 o -15 3 2 6588.71 6691.70 313.01 o -13 3 2 49834.59 51859.18 939.90 o -11 3 2 35202.78 34223.38 556.25 o -9 3 2 12040.00 11919.65 381.24 o -7 3 2 103114.83 108565.14 1856.93 o -5 3 2 92860.87 98664.55 1673.86 o -3 3 2 2887.46 3179.56 102.47 o 1 3 2 85729.47 85778.40 1482.86 o 3 3 2 6590.11 7385.09 192.53 o 5 3 2 195577.50 203723.30 5156.96 o 7 3 2 117642.16 120159.69 2762.27 o 9 3 2 16789.13 16218.27 418.70 o 11 3 2 14263.41 13736.94 451.64 o 13 3 2 29138.86 28801.80 723.16 o 15 3 2 2376.29 2116.35 163.75 o 17 3 2 10551.06 11716.26 428.65 o -16 4 2 7057.40 7428.99 243.89 o -14 4 2 4662.08 4405.44 221.10 o -12 4 2 483.97 560.49 127.48 o -10 4 2 48539.59 47869.95 976.47 o -8 4 2 33681.11 32935.55 1642.68 o -6 4 2 19995.61 20647.88 771.11 o -4 4 2 107473.48 112809.17 1750.48 o -2 4 2 81308.20 81773.62 1283.77 o 0 4 2 158.43 292.20 48.80 o 2 4 2 14482.78 14176.06 357.40 o 4 4 2 60107.78 59249.93 1636.21 o 6 4 2 410.65 399.95 92.17 o 8 4 2 44291.99 40811.53 2468.35 o 10 4 2 38929.14 36389.73 1052.34 o 12 4 2 9309.14 8722.08 531.49 o 14 4 2 1747.84 1704.57 218.11 o 16 4 2 9892.25 11163.59 318.58 o -15 5 2 746.97 794.22 129.51 o -13 5 2 7685.91 8071.24 289.68 o -11 5 2 11922.77 11517.66 347.20 o -9 5 2 2751.12 2679.68 187.89 o -7 5 2 59550.67 58409.40 1774.92 o -5 5 2 26576.75 26032.41 728.51 o -3 5 2 3864.17 4221.14 141.13 o -1 5 2 14887.60 14255.09 331.64 o 1 5 2 31091.45 31037.02 608.22 o 3 5 2 8702.05 8721.06 240.75 o 5 5 2 41791.02 41484.89 1767.39 o 7 5 2 59513.44 54901.27 4305.43 o 9 5 2 1544.78 1549.15 119.04 o 11 5 2 29300.27 29288.15 1067.11 o 13 5 2 5295.61 5000.55 280.75 o 15 5 2 1851.31 1848.93 153.75 o -14 6 2 2041.25 2060.37 162.70 o -12 6 2 625.90 532.88 140.90 o -10 6 2 2513.50 2271.64 161.87 o -8 6 2 4945.91 4444.43 197.42 o -6 6 2 11562.62 10541.12 384.26 o -4 6 2 100234.02 97395.20 2780.34 o -2 6 2 16280.35 15487.10 431.54 o 0 6 2 12198.30 12450.30 360.26 o 2 6 2 2025.11 2242.38 194.49 o 4 6 2 14854.79 14865.09 495.97 o 6 6 2 83.34 140.20 73.86 o 8 6 2 6491.69 5718.59 242.91 o 10 6 2 7327.91 7570.84 302.54 o 12 6 2 316.54 370.12 123.92 o 14 6 2 1943.54 1793.40 157.22 o -13 7 2 50.88 228.95 185.57 o -11 7 2 232.71 284.26 123.45 o -9 7 2 1651.08 1421.21 166.71 o -7 7 2 2742.92 2697.28 168.48 o -5 7 2 350.67 304.26 135.75 o -3 7 2 41.09 -54.73 110.21 o -1 7 2 3243.71 3191.03 391.21 o 1 7 2 2859.05 2861.09 241.64 o 3 7 2 4117.84 3524.98 165.93 o 5 7 2 271.76 248.63 85.10 o 7 7 2 2180.76 1919.42 123.87 o 9 7 2 9345.25 9146.84 275.43 o 11 7 2 3650.56 3815.19 205.64 o 13 7 2 1099.69 1030.32 140.58 o -12 8 2 998.36 944.59 157.01 o -10 8 2 49.49 123.10 146.01 o -8 8 2 2103.18 2071.55 178.41 o -6 8 2 5429.98 4796.35 395.45 o -4 8 2 1362.84 1316.12 162.23 o -2 8 2 515.54 490.64 130.02 o 0 8 2 8253.14 7812.72 280.18 o 2 8 2 68.43 158.46 109.06 o 4 8 2 559.60 523.35 128.33 o 6 8 2 1687.42 1741.57 176.76 o 8 8 2 500.18 469.03 118.56 o 10 8 2 464.31 380.20 123.68 o 12 8 2 1642.88 1716.37 147.38 o -11 9 2 388.98 191.07 151.36 o -9 9 2 2353.10 2029.97 211.32 o -7 9 2 891.45 949.03 173.31 o -5 9 2 526.05 548.50 194.98 o -3 9 2 177.89 264.12 155.87 o -1 9 2 241.52 227.27 160.60 o 1 9 2 6382.65 5912.38 330.23 o 3 9 2 654.15 612.81 169.73 o 5 9 2 2428.46 2075.67 256.54 o 7 9 2 524.89 571.68 175.85 o 9 9 2 12.64 21.46 110.55 o 11 9 2 28.49 170.18 155.13 o -10 10 2 4623.61 4143.08 297.76 o -8 10 2 565.42 642.36 160.45 o -6 10 2 2860.62 2676.57 222.53 o -4 10 2 3575.27 2847.71 228.02 o -2 10 2 2056.94 2012.30 210.09 o 0 10 2 1343.59 1346.15 208.65 o 2 10 2 2552.85 2363.59 200.78 o 4 10 2 5123.84 4891.92 410.85 o 6 10 2 302.85 226.22 145.41 o 8 10 2 2258.22 2125.37 271.47 o 10 10 2 2276.83 1908.47 223.57 o -9 11 2 18.41 61.76 186.86 o -7 11 2 5802.72 6169.58 290.90 o -5 11 2 1829.04 1420.48 188.02 o -3 11 2 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