data_2239677 _cell_angle_alpha 90.000 _cell_angle_beta 92.500 _cell_angle_gamma 90.000 _cell_length_a 11.1490 _cell_length_b 15.7530 _cell_length_c 18.9050 _exptl_crystal_F_000 1816.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hb7241Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 555.03 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 10594.75 10995.74 352.56 o 4 0 0 1426.17 1732.77 169.32 o 6 0 0 9687.89 8796.21 272.86 o 8 0 0 25837.05 26145.26 666.48 o 10 0 0 30.25 697.40 284.24 o 12 0 0 3888.05 4188.28 526.23 o 2 1 0 14190.60 14286.75 295.17 o 3 1 0 11985.39 11619.56 195.08 o 4 1 0 45.40 220.61 58.31 o 5 1 0 19533.94 18290.91 269.67 o 6 1 0 171.53 286.91 73.07 o 7 1 0 3485.63 3428.96 142.62 o 8 1 0 1020.48 1044.31 136.21 o 9 1 0 2.89 218.32 102.67 o 10 1 0 3879.53 3412.64 213.19 o 11 1 0 1175.24 967.10 242.61 o 12 1 0 377.41 584.90 268.29 o 13 1 0 98.63 318.32 289.31 o 2 2 0 1183.18 1211.38 106.19 o 3 2 0 35866.40 39045.07 971.20 o 4 2 0 301.79 361.60 77.01 o 5 2 0 1117.82 988.84 104.19 o 6 2 0 2952.97 3276.05 143.90 o 7 2 0 222.67 448.75 103.24 o 8 2 0 11210.13 11090.33 250.07 o 9 2 0 86.31 294.96 161.94 o 10 2 0 324.99 535.54 177.21 o 11 2 0 4484.59 4558.87 324.45 o 12 2 0 710.59 556.42 320.08 o 13 2 0 2035.19 1591.77 516.65 o 1 3 0 166.69 342.25 94.74 o 2 3 0 2220.52 2415.43 223.35 o 3 3 0 7462.79 7549.51 247.90 o 4 3 0 5943.88 5420.72 159.39 o 5 3 0 59009.41 59129.01 1144.33 o 6 3 0 1213.15 1356.15 126.88 o 7 3 0 610.71 795.78 142.53 o 8 3 0 501.52 636.90 147.62 o 9 3 0 520.58 717.00 203.62 o 10 3 0 1080.80 940.42 206.47 o 11 3 0 1659.69 1595.15 266.06 o 12 3 0 12.76 330.89 233.97 o 13 3 0 0.36 262.09 407.79 o 0 4 0 24033.63 25526.04 1775.45 o 1 4 0 61316.03 60772.04 2050.93 o 2 4 0 26826.03 26069.79 748.93 o 3 4 0 2167.77 2302.76 142.05 o 4 4 0 7102.87 7256.34 182.68 o 5 4 0 7996.96 8440.76 206.48 o 6 4 0 112.21 282.81 86.16 o 7 4 0 108.46 242.91 102.97 o 8 4 0 15.60 303.87 131.13 o 9 4 0 537.25 597.85 167.80 o 10 4 0 523.21 640.09 210.45 o 11 4 0 7037.18 6756.61 423.36 o 12 4 0 238.54 384.11 274.75 o 1 5 0 58558.39 58530.01 1894.75 o 2 5 0 4520.81 4460.35 139.61 o 3 5 0 71.35 134.36 74.00 o 4 5 0 27806.48 27208.03 738.16 o 5 5 0 9844.24 9584.92 231.38 o 6 5 0 3406.40 3599.57 202.09 o 7 5 0 15653.71 15978.97 412.26 o 8 5 0 665.52 528.29 161.70 o 9 5 0 3595.10 3398.64 271.81 o 10 5 0 3908.79 3845.53 300.77 o 11 5 0 1021.34 1016.00 308.24 o 12 5 0 91.54 249.78 249.20 o 0 6 0 15275.39 15618.56 1457.43 o 1 6 0 22740.88 22329.15 585.71 o 2 6 0 24298.01 23094.64 517.19 o 3 6 0 912.02 1107.02 108.06 o 4 6 0 34.38 329.50 138.93 o 5 6 0 445.57 613.52 129.66 o 6 6 0 9.17 293.16 113.05 o 7 6 0 182.13 349.86 190.31 o 8 6 0 45.20 217.08 122.80 o 9 6 0 3264.97 3127.60 258.70 o 10 6 0 3876.36 3836.87 295.56 o 11 6 0 5450.03 5432.80 546.82 o 12 6 0 669.60 576.01 308.30 o 1 7 0 300.33 333.30 100.64 o 2 7 0 16916.80 17674.21 350.48 o 3 7 0 617.74 640.72 108.90 o 4 7 0 8529.51 8662.58 185.86 o 5 7 0 1232.24 1242.46 190.51 o 6 7 0 21063.50 21232.08 538.01 o 7 7 0 47.95 237.52 163.85 o 8 7 0 20.40 472.65 211.51 o 9 7 0 9404.63 9753.93 563.79 o 10 7 0 3731.02 3041.00 534.12 o 11 7 0 515.27 656.24 341.61 o 12 7 0 811.34 1007.48 377.14 o 0 8 0 2966.94 3289.20 252.62 o 1 8 0 1803.90 1489.14 152.14 o 2 8 0 1299.24 1340.83 108.22 o 3 8 0 1303.82 1417.75 115.31 o 4 8 0 21529.89 21641.86 566.03 o 5 8 0 23.94 286.40 116.41 o 6 8 0 2483.30 2312.07 281.90 o 7 8 0 7309.03 6406.97 643.16 o 8 8 0 146.98 391.63 185.17 o 9 8 0 84.29 434.79 257.01 o 10 8 0 5912.98 6198.64 543.97 o 11 8 0 290.60 249.83 343.99 o 1 9 0 8390.45 9346.56 635.52 o 2 9 0 4412.41 4450.90 149.59 o 3 9 0 5383.48 5498.63 162.37 o 4 9 0 2893.16 2617.29 182.83 o 5 9 0 1432.40 1347.26 195.57 o 6 9 0 23248.74 24626.24 610.37 o 7 9 0 12212.36 11602.86 503.86 o 8 9 0 80.14 293.53 241.62 o 9 9 0 137.32 327.54 223.64 o 10 9 0 186.38 380.56 357.72 o 11 9 0 714.99 731.58 421.15 o 0 10 0 62.50 312.94 185.04 o 1 10 0 822.59 708.26 133.33 o 2 10 0 1250.42 1460.12 132.20 o 3 10 0 30281.33 30640.86 677.46 o 4 10 0 1953.63 2069.17 196.90 o 5 10 0 272.43 461.86 244.66 o 6 10 0 567.41 537.39 213.45 o 7 10 0 1574.12 1273.69 245.43 o 8 10 0 405.15 524.80 238.62 o 9 10 0 32.17 473.51 303.32 o 10 10 0 5178.94 4842.29 485.88 o 11 10 0 3913.39 3306.98 635.26 o 1 11 0 1333.83 1236.50 137.44 o 2 11 0 208.93 276.60 126.48 o 3 11 0 4.94 259.51 125.35 o 4 11 0 3068.44 3090.45 361.66 o 5 11 0 1039.24 1044.96 217.44 o 6 11 0 11048.04 10896.51 416.86 o 7 11 0 435.47 586.95 240.03 o 8 11 0 5293.36 4809.76 573.19 o 9 11 0 1014.10 1449.94 447.67 o 10 11 0 20.43 335.93 335.41 o 0 12 0 5538.89 5373.15 459.22 o 1 12 0 13714.42 14301.16 443.03 o 2 12 0 3249.24 3259.65 248.75 o 3 12 0 4700.53 4770.09 268.78 o 4 12 0 14.50 175.22 154.68 o 5 12 0 2475.24 2294.76 263.17 o 6 12 0 9.32 265.44 198.24 o 7 12 0 7.38 149.07 183.45 o 8 12 0 6084.32 6584.27 587.50 o 9 12 0 49.98 383.67 331.32 o 10 12 0 4962.63 4016.19 665.71 o 1 13 0 84.41 221.09 226.33 o 2 13 0 1338.62 1261.34 207.94 o 3 13 0 247.66 440.63 170.72 o 4 13 0 634.50 645.01 207.00 o 5 13 0 6407.29 6278.19 615.42 o 6 13 0 376.68 647.15 261.06 o 7 13 0 2801.11 3042.44 538.42 o 8 13 0 10769.47 9617.75 738.36 o 9 13 0 3.40 898.78 424.68 o 1 14 0 1616.79 1587.59 318.09 o 2 14 0 693.28 770.33 168.11 o 3 14 0 8897.47 9747.71 396.15 o 4 14 0 368.02 290.60 176.15 o 5 14 0 440.01 411.39 200.18 o 6 14 0 10.62 587.83 310.17 o 7 14 0 189.16 469.03 337.58 o 8 14 0 11296.61 11162.87 648.39 o 1 15 0 412.19 411.76 250.95 o 2 15 0 802.47 751.74 277.25 o 3 15 0 170.83 384.72 178.68 o 4 15 0 176.63 248.77 310.81 o 5 15 0 3813.10 3582.94 462.35 o 6 15 0 6.62 343.07 347.20 o 7 15 0 3828.03 4206.55 539.66 o 2 16 0 102.92 241.29 206.68 o 3 16 0 12994.93 12885.75 865.95 o 4 16 0 133.39 321.59 417.65 o 5 16 0 38.53 393.15 319.12 o 6 16 0 3.23 175.19 322.85 o 3 17 0 380.22 113.02 457.98 o 4 17 0 677.17 832.19 419.60 o 5 17 0 32.04 570.47 518.15 o -13 0 1 1503.92 1532.79 630.33 o -11 0 1 1219.93 1579.00 379.70 o -9 0 1 3071.31 2692.19 324.02 o -7 0 1 5350.17 4972.35 234.52 o -5 0 1 111.49 197.82 76.93 o -3 0 1 7937.36 7726.98 222.50 o 3 0 1 291.92 423.44 114.97 o 5 0 1 20228.35 19473.79 284.75 o 7 0 1 13126.09 12338.08 288.06 o 9 0 1 1781.76 1979.13 257.30 o 11 0 1 4420.96 4657.13 461.89 o 13 0 1 203.75 350.75 346.23 o -13 1 1 87.19 664.11 292.44 o -12 1 1 3.37 521.21 267.92 o -11 1 1 10148.43 10512.96 475.86 o -10 1 1 69.48 263.32 159.65 o -9 1 1 2.14 239.55 109.39 o -8 1 1 84.60 303.87 110.01 o -7 1 1 2562.58 2510.24 150.64 o -6 1 1 110.96 316.88 105.09 o -5 1 1 331.78 313.90 78.42 o -4 1 1 3961.04 3807.39 115.64 o -3 1 1 310.09 364.53 79.36 o -2 1 1 15636.85 14713.94 288.02 o 2 1 1 7389.18 7316.51 133.76 o 3 1 1 4406.80 4201.72 106.95 o 4 1 1 626.70 823.71 89.72 o 5 1 1 836.13 792.41 86.55 o 6 1 1 3231.58 3037.15 136.43 o 7 1 1 618.80 652.69 96.11 o 8 1 1 76.97 216.16 94.39 o 9 1 1 7303.75 7341.14 212.69 o 10 1 1 796.15 709.85 149.06 o 11 1 1 89.39 398.98 164.85 o 12 1 1 913.42 920.41 224.58 o 13 1 1 214.00 450.29 376.09 o -13 2 1 182.09 423.42 261.25 o -12 2 1 2328.69 2029.17 314.95 o -11 2 1 1018.83 1202.44 230.63 o -10 2 1 1775.63 1783.17 239.96 o -9 2 1 1382.86 1408.47 219.09 o -8 2 1 7815.03 7920.16 220.59 o -7 2 1 2642.44 2626.97 167.07 o -6 2 1 61303.69 62076.42 875.35 o -5 2 1 2094.17 2173.72 130.72 o -4 2 1 16137.78 15219.98 294.47 o -3 2 1 390.68 562.60 126.18 o -2 2 1 160.65 264.45 99.16 o 1 2 1 15071.95 15987.83 342.74 o 2 2 1 16295.95 17259.06 390.55 o 3 2 1 10118.20 9816.60 251.14 o 4 2 1 9755.19 9930.62 222.40 o 5 2 1 12873.93 12096.34 319.16 o 6 2 1 5662.64 5150.25 163.39 o 7 2 1 5565.53 5630.65 169.04 o 8 2 1 205.35 345.63 107.21 o 9 2 1 1777.60 1882.06 188.63 o 10 2 1 46.62 223.64 111.52 o 11 2 1 1746.82 1360.09 251.45 o 12 2 1 3395.43 2711.45 1043.26 o 13 2 1 1.20 276.81 321.86 o -13 3 1 825.41 954.49 784.96 o -12 3 1 328.77 465.08 266.87 o -11 3 1 87.01 405.94 208.27 o -10 3 1 164.33 398.10 213.81 o -9 3 1 3249.69 3186.23 365.13 o -8 3 1 318.91 542.03 138.90 o -7 3 1 564.24 764.47 117.67 o -6 3 1 8399.74 8341.44 282.67 o -5 3 1 5553.65 5845.31 164.95 o -4 3 1 2375.07 2192.32 132.53 o -3 3 1 6449.81 6836.56 200.44 o -2 3 1 10594.69 11411.97 420.95 o -1 3 1 5425.30 5363.39 250.22 o 0 3 1 18553.55 18654.08 358.76 o 1 3 1 45662.32 44039.91 1813.20 o 2 3 1 76.47 162.53 91.45 o 3 3 1 45232.99 43272.93 990.38 o 4 3 1 5408.84 5218.55 154.23 o 5 3 1 10277.30 10533.72 251.28 o 6 3 1 2968.88 2651.66 190.81 o 7 3 1 452.87 619.45 139.39 o 8 3 1 2219.78 2212.86 198.71 o 9 3 1 2538.88 2401.10 205.05 o 10 3 1 2361.53 2442.26 264.52 o 11 3 1 66.21 227.82 205.71 o 12 3 1 563.28 780.66 281.70 o 13 3 1 127.87 587.17 586.13 o -12 4 1 1135.61 847.34 245.21 o -11 4 1 4.09 277.50 210.34 o -10 4 1 51.36 455.09 187.41 o -9 4 1 9.52 204.17 132.89 o -8 4 1 294.92 373.39 141.76 o -7 4 1 4483.66 4366.95 214.47 o -6 4 1 20102.70 20168.41 325.13 o -5 4 1 607.21 569.19 110.95 o -4 4 1 14908.32 14623.79 245.48 o -3 4 1 4555.63 4205.12 150.01 o -2 4 1 318.44 344.79 119.16 o -1 4 1 19.80 275.19 116.90 o 0 4 1 13.07 172.47 72.11 o 1 4 1 14718.74 14299.67 505.21 o 2 4 1 3327.56 3499.41 245.55 o 3 4 1 957.33 1147.79 142.04 o 4 4 1 17575.09 17405.41 453.25 o 5 4 1 8375.24 7768.16 213.48 o 6 4 1 176.75 218.70 91.64 o 7 4 1 148.09 459.83 141.73 o 8 4 1 9705.33 10515.13 327.44 o 9 4 1 4074.33 4475.18 289.60 o 10 4 1 1393.44 1619.57 249.35 o 11 4 1 1632.94 1759.20 324.78 o 12 4 1 77.38 506.68 274.80 o -12 5 1 3483.88 3755.22 369.46 o -11 5 1 160.25 546.86 226.90 o -10 5 1 3525.02 3249.23 299.25 o -9 5 1 6866.91 6927.78 336.46 o -8 5 1 444.51 438.38 150.90 o -7 5 1 491.12 450.59 143.74 o -6 5 1 34.11 250.25 110.32 o -5 5 1 15358.06 16266.35 280.97 o -4 5 1 283.34 300.94 86.13 o -3 5 1 1226.84 1259.85 117.21 o -2 5 1 3452.20 3849.31 162.06 o -1 5 1 52620.88 51536.10 2017.23 o 0 5 1 8774.73 8451.22 185.45 o 1 5 1 59.80 208.51 73.97 o 2 5 1 197.96 288.02 84.64 o 3 5 1 20701.50 21116.03 789.89 o 4 5 1 18394.89 18584.14 427.11 o 5 5 1 445.65 482.55 137.24 o 6 5 1 1165.37 1203.73 156.33 o 7 5 1 3.19 253.29 108.68 o 8 5 1 468.13 575.53 171.49 o 9 5 1 1441.70 1264.79 236.98 o 10 5 1 3377.75 2906.90 315.68 o 11 5 1 1587.19 1540.10 332.68 o 12 5 1 562.51 943.27 381.39 o -12 6 1 283.81 679.25 280.28 o -11 6 1 39.19 356.45 205.64 o -10 6 1 766.36 891.39 225.07 o -9 6 1 1677.05 1567.83 232.91 o -8 6 1 2873.84 3078.69 266.32 o -7 6 1 1166.60 1294.91 216.28 o -6 6 1 397.23 684.16 164.66 o -5 6 1 5590.70 5786.84 263.47 o -4 6 1 739.98 684.34 83.01 o -3 6 1 24546.34 24069.61 572.26 o -2 6 1 49758.37 48359.40 1170.65 o -1 6 1 587.72 706.17 96.55 o 0 6 1 803.57 904.48 107.23 o 1 6 1 5476.60 5542.93 193.74 o 2 6 1 835.03 957.47 91.27 o 3 6 1 3618.82 3580.95 180.11 o 4 6 1 11.50 162.84 82.44 o 5 6 1 3991.41 3927.68 197.21 o 6 6 1 1133.83 1070.85 163.28 o 7 6 1 2908.38 2900.00 228.94 o 8 6 1 9890.30 10161.41 550.36 o 9 6 1 13129.17 13477.67 437.15 o 10 6 1 8502.02 8313.46 539.24 o 11 6 1 5900.82 5623.56 466.10 o 12 6 1 541.61 720.58 366.86 o -12 7 1 910.66 867.98 351.39 o -11 7 1 410.97 317.29 299.33 o -10 7 1 2533.67 2589.68 360.95 o -9 7 1 2140.64 2100.65 307.31 o -8 7 1 2690.26 2462.64 277.92 o -7 7 1 9418.92 9577.09 410.95 o -6 7 1 419.39 496.82 191.07 o -5 7 1 21223.32 21481.12 595.34 o -4 7 1 1182.62 1122.30 138.30 o -3 7 1 709.58 826.18 98.61 o -2 7 1 15554.57 15411.81 239.63 o -1 7 1 15151.87 14681.57 474.72 o 0 7 1 53682.28 54431.31 2193.33 o 1 7 1 19787.01 20435.88 782.69 o 2 7 1 19643.53 19643.29 383.47 o 3 7 1 10.38 252.07 75.71 o 4 7 1 2867.74 3188.77 243.09 o 5 7 1 13404.47 13129.15 520.15 o 6 7 1 599.69 538.28 128.52 o 7 7 1 910.73 705.09 195.84 o 8 7 1 3548.86 3062.41 292.30 o 9 7 1 642.47 640.64 226.40 o 10 7 1 2728.75 2706.29 404.91 o 11 7 1 2037.58 2174.02 392.92 o 12 7 1 24.52 150.98 370.49 o -11 8 1 315.64 216.39 347.15 o -10 8 1 108.88 275.63 211.40 o -9 8 1 810.61 769.38 237.66 o -8 8 1 3037.74 2946.10 332.90 o -7 8 1 5445.42 5451.97 348.59 o -6 8 1 408.24 451.58 152.60 o -5 8 1 34554.11 34510.45 1088.97 o -4 8 1 499.83 695.60 158.70 o -3 8 1 24.88 208.62 68.30 o -2 8 1 3147.96 3058.31 131.06 o -1 8 1 63.81 180.42 84.28 o 0 8 1 2536.55 2391.58 146.73 o 1 8 1 80.89 212.54 95.68 o 2 8 1 2383.95 2345.98 130.64 o 3 8 1 5011.98 5035.17 148.93 o 4 8 1 164.95 267.75 97.91 o 5 8 1 1793.15 1934.68 214.46 o 6 8 1 7044.42 6861.32 299.35 o 7 8 1 11425.22 11418.54 565.20 o 8 8 1 578.45 771.97 309.90 o 9 8 1 3190.37 3144.71 459.99 o 10 8 1 451.21 788.17 359.73 o 11 8 1 117.21 578.21 327.59 o -11 9 1 885.24 1216.33 417.56 o -10 9 1 115.56 418.22 351.35 o -9 9 1 2584.63 3045.36 467.32 o -8 9 1 4394.48 4782.58 365.09 o -7 9 1 7917.05 7681.49 388.27 o -6 9 1 1849.94 1918.49 262.02 o -5 9 1 7.75 216.03 172.21 o -4 9 1 1924.39 1953.37 185.76 o -3 9 1 88.19 323.92 106.73 o -2 9 1 4548.16 4440.50 154.11 o -1 9 1 6838.88 6736.25 262.80 o 0 9 1 307.99 458.54 113.11 o 1 9 1 2933.70 3006.48 147.07 o 2 9 1 1773.46 2038.42 148.60 o 3 9 1 14820.34 14346.26 268.68 o 4 9 1 1109.96 1051.05 161.81 o 5 9 1 11451.99 11605.55 403.75 o 6 9 1 27.40 194.19 147.99 o 7 9 1 1636.93 1140.30 250.16 o 8 9 1 768.38 557.34 283.08 o 9 9 1 599.40 1190.65 421.88 o 10 9 1 103.05 534.13 298.55 o 11 9 1 1257.68 1018.25 451.78 o -11 10 1 783.50 1157.70 393.01 o -10 10 1 113.64 590.97 359.11 o -9 10 1 549.74 559.53 335.38 o -8 10 1 377.06 318.96 225.59 o -7 10 1 2131.26 2291.21 306.07 o -6 10 1 114.20 160.35 153.56 o -5 10 1 13671.68 13810.17 582.40 o -4 10 1 1363.72 1348.70 184.55 o -3 10 1 467.61 527.52 124.85 o -2 10 1 3829.59 4041.17 161.76 o -1 10 1 4405.51 4836.50 209.05 o 0 10 1 5294.91 5362.54 215.87 o 1 10 1 1378.55 1448.34 165.70 o 2 10 1 6674.37 7062.63 264.94 o 3 10 1 1277.22 1340.61 192.09 o 4 10 1 373.43 533.57 205.42 o 5 10 1 12571.44 12753.33 528.04 o 6 10 1 3054.10 2425.48 279.77 o 7 10 1 4788.88 4239.61 444.46 o 8 10 1 6008.00 5299.79 456.60 o 9 10 1 2000.59 1261.93 603.43 o 10 10 1 3362.67 2863.80 580.92 o 11 10 1 2545.57 2273.70 438.30 o -10 11 1 2957.30 2689.38 460.37 o -9 11 1 2502.18 1882.32 380.56 o -8 11 1 288.89 308.76 297.28 o -7 11 1 16393.30 16385.60 744.14 o -6 11 1 1003.17 1157.23 249.16 o -5 11 1 1402.52 1593.97 269.98 o -4 11 1 807.45 1034.03 268.44 o -3 11 1 537.70 549.89 141.41 o -2 11 1 11683.21 11828.06 345.31 o -1 11 1 10265.28 10285.26 280.87 o 0 11 1 9878.08 10192.15 385.57 o 1 11 1 289.22 434.80 136.14 o 2 11 1 13150.41 13737.18 516.53 o 3 11 1 2560.43 2693.78 228.37 o 4 11 1 1456.52 1555.02 223.90 o 5 11 1 463.82 499.88 165.44 o 6 11 1 646.64 778.66 310.67 o 7 11 1 176.87 155.16 289.39 o 8 11 1 64.63 517.17 312.40 o 9 11 1 11.17 285.56 235.86 o 10 11 1 237.19 687.41 409.53 o -10 12 1 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