data_2239415 _cell_angle_alpha 90 _cell_angle_beta 104.566(5) _cell_angle_gamma 90 _cell_length_a 8.3125(5) _cell_length_b 14.2434(6) _cell_length_c 8.4507(5) _exptl_crystal_F_000 1264 _reflns_d_resolution_high 0.6709 _[local]_cod_data_source_file fj2660Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 653.35 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 _jana_refln_twin_domain -1 0 2 2394.08 2128.11 836.55 < -2 0 0 2 2394.08 2128.11 836.55 < 1 -2 0 4 16455.20 15486.50 545.35 o -2 0 0 4 16455.20 15486.50 545.35 o 1 -3 0 6 18164.40 20126.90 561.77 o -2 0 0 6 18164.40 20126.90 561.77 o 1 -4 0 8 619.41 443.09 544.09 < -2 0 0 8 619.41 443.09 544.09 < 1 -5 0 10 4766.06 4721.03 563.68 o -2 0 0 10 4766.06 4721.03 563.68 o 1 -6 0 12 9462.50 8778.42 669.62 o -2 0 0 12 9462.50 8778.42 669.62 o 1 -1 -1 2 12815.20 11671.80 552.28 o -2 0 1 2 12815.20 11671.80 552.28 o 1 0 1 3 1098.11 1067.63 407.28 < 1 -2 -1 4 335.74 246.95 341.87 < -2 0 1 4 335.74 246.95 341.87 < 1 0 1 5 755.34 767.82 327.98 < 1 -3 -1 6 39335.30 40874.60 392.07 o -2 0 1 6 39335.30 40874.60 392.07 o 1 0 1 7 105.32 565.55 344.20 < 1 -4 -1 8 19616.40 20511.00 365.17 o -2 0 1 8 19616.40 20511.00 365.17 o 1 0 1 9 899.50 1234.22 354.35 o 1 -5 -1 10 192.20 232.25 356.17 < -2 0 1 10 192.20 232.25 356.17 < 1 0 1 11 866.67 834.31 367.85 < 1 -6 -1 12 445.55 436.07 488.21 < -2 0 1 12 445.55 436.07 488.21 < 1 -1 -2 2 199610.00 207415.00 881.14 o -2 0 2 2 199610.00 207415.00 881.14 o 1 0 2 3 1.94 -57.46 401.61 < 1 -2 -2 4 23269.40 21313.30 399.88 o -2 0 2 4 23269.40 21313.30 399.88 o 1 0 2 5 2571.62 2718.19 344.68 o 1 -3 -2 6 383.68 268.63 316.44 < -2 0 2 6 383.68 268.63 316.44 < 1 0 2 7 306.78 419.67 303.72 < 1 -4 -2 8 14902.30 14528.70 372.05 o -2 0 2 8 14902.30 14528.70 372.05 o 1 0 2 9 9.75 -151.21 365.32 < 1 -5 -2 10 2201.90 2321.45 380.27 o -2 0 2 10 2201.90 2321.45 380.27 o 1 0 2 11 40.48 -39.21 465.19 < 1 -6 -2 12 353.82 469.83 457.27 < -2 0 2 12 353.82 469.83 457.27 < 1 0 3 1 1964.50 1792.89 765.29 < 1 -1 -3 2 24971.80 22679.80 587.37 o -2 0 3 2 24971.80 22679.80 587.37 o 1 0 3 3 55.70 65.18 368.15 < 1 -2 -3 4 22026.90 21420.30 383.22 o -2 0 3 4 22026.90 21420.30 383.22 o 1 0 3 5 1.76 48.84 330.10 < 1 -3 -3 6 8844.85 8501.53 394.89 o -2 0 3 6 8844.85 8501.53 394.89 o 1 0 3 7 243.25 516.66 324.20 < 1 -4 -3 8 35391.70 39237.00 405.96 o -2 0 3 8 35391.70 39237.00 405.96 o 1 0 3 9 273.64 493.73 382.73 < 1 -5 -3 10 18.07 161.06 375.64 < -2 0 3 10 18.07 161.06 375.64 < 1 0 3 11 557.14 642.09 443.72 < 1 -6 -3 12 129.43 261.74 662.52 < -2 0 3 12 129.43 261.74 662.52 < 1 0 -4 0 386176.00 393970.00 2145.20 o -2 0 4 0 386176.00 393970.00 2145.20 o 1 0 4 1 457.04 426.67 560.78 < 1 -1 -4 2 10757.00 11285.80 498.31 o -2 0 4 2 10757.00 11285.80 498.31 o 1 0 4 3 223.30 328.42 396.05 < 1 -2 -4 4 5902.21 5528.52 354.00 o -2 0 4 4 5902.21 5528.52 354.00 o 1 0 4 5 1090.97 1266.42 336.56 o 1 -3 -4 6 10376.70 10734.80 371.07 o -2 0 4 6 10376.70 10734.80 371.07 o 1 0 4 7 2091.47 2240.82 319.56 o 1 -4 -4 8 811.57 613.96 350.45 < -2 0 4 8 811.57 613.96 350.45 < 1 0 4 9 492.77 275.89 428.34 < 1 -5 -4 10 3174.08 3216.85 417.62 o -2 0 4 10 3174.08 3216.85 417.62 o 1 0 4 11 7.21 427.41 498.60 < 1 0 5 1 1266.45 1315.38 465.77 < 1 -1 -5 2 168.02 415.18 445.93 < -2 0 5 2 168.02 415.18 445.93 < 1 0 5 3 2463.06 2322.76 411.51 o 1 -2 -5 4 9323.70 9365.38 392.95 o -2 0 5 4 9323.70 9365.38 392.95 o 1 0 5 5 146.11 182.56 342.88 < 1 -3 -5 6 89055.90 92652.20 461.83 o -2 0 5 6 89055.90 92652.20 461.83 o 1 0 5 7 0.11 -146.16 373.94 < 1 -4 -5 8 4222.52 4974.78 362.47 o -2 0 5 8 4222.52 4974.78 362.47 o 1 0 5 9 754.70 870.97 424.26 < 1 -5 -5 10 1987.33 1815.98 454.41 o -2 0 5 10 1987.33 1815.98 454.41 o 1 0 5 11 301.96 423.49 464.62 < 1 0 -6 0 31731.80 29137.10 774.22 o -2 0 6 0 31731.80 29137.10 774.22 o 1 0 6 1 582.51 453.64 458.32 < 1 -1 -6 2 122631.00 119359.00 691.76 o -2 0 6 2 122631.00 119359.00 691.76 o 1 0 6 3 1980.75 1643.27 402.21 o 1 -2 -6 4 10537.90 10339.90 372.29 o -2 0 6 4 10537.90 10339.90 372.29 o 1 0 6 5 286.07 59.12 364.60 < 1 -3 -6 6 1346.17 1142.70 338.87 o -2 0 6 6 1346.17 1142.70 338.87 o 1 0 6 7 16.30 -292.75 334.19 < 1 -4 -6 8 7621.56 7319.23 411.30 o -2 0 6 8 7621.56 7319.23 411.30 o 1 0 6 9 498.92 498.58 412.11 < 1 -5 -6 10 387.80 316.26 400.22 < -2 0 6 10 387.80 316.26 400.22 < 1 0 6 11 95.56 239.97 464.39 < 1 0 7 1 3408.07 3249.86 443.42 o 1 -1 -7 2 62335.80 59194.60 615.27 o -2 0 7 2 62335.80 59194.60 615.27 o 1 0 7 3 1193.41 1186.61 403.38 < 1 -2 -7 4 33679.60 33012.70 437.98 o -2 0 7 4 33679.60 33012.70 437.98 o 1 0 7 5 405.47 357.37 349.38 < 1 -3 -7 6 3115.44 3374.06 355.71 o -2 0 7 6 3115.44 3374.06 355.71 o 1 0 7 7 113.01 25.75 379.69 < 1 -4 -7 8 39387.10 41751.50 436.28 o -2 0 7 8 39387.10 41751.50 436.28 o 1 0 7 9 1.14 -47.94 423.32 < 1 -5 -7 10 266.59 254.18 447.91 < -2 0 7 10 266.59 254.18 447.91 < 1 0 7 11 82.27 -126.21 507.07 < 1 0 -8 0 150221.00 155447.00 1152.54 o -2 0 8 0 150221.00 155447.00 1152.54 o 1 0 8 1 248.09 354.92 442.92 < 1 -1 -8 2 15066.20 14980.20 488.81 o -2 0 8 2 15066.20 14980.20 488.81 o 1 0 8 3 924.32 1078.47 408.34 < 1 -2 -8 4 175.43 -113.34 401.75 < -2 0 8 4 175.43 -113.34 401.75 < 1 0 8 5 18.45 -52.68 370.11 < 1 -3 -8 6 4967.17 5498.63 400.83 o -2 0 8 6 4967.17 5498.63 400.83 o 1 0 8 7 9441.10 9144.70 423.33 o 1 -4 -8 8 1383.32 1263.02 393.00 o -2 0 8 8 1383.32 1263.02 393.00 o 1 0 8 9 40.10 235.49 457.00 < 1 -5 -8 10 703.93 656.74 529.84 < -2 0 8 10 703.93 656.74 529.84 < 1 0 8 11 11.26 67.31 530.21 < 1 0 9 1 2238.60 2148.90 465.06 o 1 -1 -9 2 2039.87 2379.16 481.76 o -2 0 9 2 2039.87 2379.16 481.76 o 1 0 9 3 2278.90 2047.88 423.67 o 1 -2 -9 4 15298.90 15282.70 390.13 o -2 0 9 4 15298.90 15282.70 390.13 o 1 0 9 5 896.55 857.61 373.14 < 1 -3 -9 6 71998.80 74446.40 492.39 o -2 0 9 6 71998.80 74446.40 492.39 o 1 0 9 7 8.18 28.36 399.27 < 1 -4 -9 8 494.66 887.70 431.80 < -2 0 9 8 494.66 887.70 431.80 < 1 0 9 9 265.76 488.83 493.93 < 1 -5 -9 10 2266.83 1863.65 532.55 o -2 0 9 10 2266.83 1863.65 532.55 o 1 0 9 11 106.44 -71.94 1104.48 < 1 0 -10 0 30796.60 30318.20 812.37 o -2 0 10 0 30796.60 30318.20 812.37 o 1 0 10 1 212.20 363.95 467.45 < 1 -1 -10 2 16767.80 17597.00 481.69 o -2 0 10 2 16767.80 17597.00 481.69 o 1 0 10 3 37.41 331.27 389.05 < 1 -2 -10 4 468.14 278.98 371.40 < -2 0 10 4 468.14 278.98 371.40 < 1 0 10 5 2552.13 2423.56 387.82 o 1 -3 -10 6 2104.02 2324.97 432.23 o -2 0 10 6 2104.02 2324.97 432.23 o 1 0 10 7 578.25 586.70 440.37 < 1 -4 -10 8 2380.57 1821.04 426.62 o -2 0 10 8 2380.57 1821.04 426.62 o 1 0 10 9 1384.60 1610.66 504.00 o 1 -5 -10 10 67.81 260.39 661.79 < -2 0 10 10 67.81 260.39 661.79 < 1 0 11 1 3420.25 2981.74 439.99 o 1 -1 -11 2 21413.50 20466.10 492.08 o -2 0 11 2 21413.50 20466.10 492.08 o 1 0 11 3 546.43 432.51 446.82 < 1 -2 -11 4 25320.00 26084.20 451.50 o -2 0 11 4 25320.00 26084.20 451.50 o 1 0 11 5 260.40 280.52 393.11 < 1 -3 -11 6 158.34 243.80 410.02 < -2 0 11 6 158.34 243.80 410.02 < 1 0 11 7 64.09 113.70 475.73 < 1 -4 -11 8 23940.80 25718.50 532.91 o -2 0 11 8 23940.80 25718.50 532.91 o 1 0 11 9 213.08 327.66 503.46 < 1 -5 -11 10 177.07 -206.50 591.66 < -2 0 11 10 177.07 -206.50 591.66 < 1 0 -12 0 25051.50 24955.90 467.66 o -2 0 12 0 25051.50 24955.90 467.66 o 1 0 12 1 751.61 754.78 438.96 < 1 -1 -12 2 22228.60 22400.70 518.53 o -2 0 12 2 22228.60 22400.70 518.53 o 1 0 12 3 114.27 268.81 383.20 < 1 -2 -12 4 1135.54 1130.50 419.74 < -2 0 12 4 1135.54 1130.50 419.74 < 1 0 12 5 359.26 320.91 437.65 < 1 -3 -12 6 1359.80 1627.63 413.57 o -2 0 12 6 1359.80 1627.63 413.57 o 1 0 12 7 3834.69 3419.78 439.79 o 1 -4 -12 8 2443.93 2002.39 495.35 o -2 0 12 8 2443.93 2002.39 495.35 o 1 0 12 9 1.27 124.56 588.90 < 1 -5 -12 10 3.13 847.11 1138.58 < -2 0 12 10 3.13 847.11 1138.58 < 1 0 13 1 5453.00 5565.27 441.88 o 1 -1 -13 2 221.91 402.62 470.57 < -2 0 13 2 221.91 402.62 470.57 < 1 0 13 3 124.55 306.00 439.02 < 1 -2 -13 4 5027.85 5291.40 416.09 o -2 0 13 4 5027.85 5291.40 416.09 o 1 0 13 5 149.50 256.83 447.96 < 1 -3 -13 6 33273.50 35782.30 512.94 o -2 0 13 6 33273.50 35782.30 512.94 o 1 0 13 7 57.47 277.16 469.98 < 1 -4 -13 8 926.46 876.60 523.20 < -2 0 13 8 926.46 876.60 523.20 < 1 0 13 9 136.05 522.07 495.20 < 1 0 -14 0 74000.00 78877.50 565.25 o -2 0 14 0 74000.00 78877.50 565.25 o 1 0 14 1 681.03 727.78 479.12 < 1 -1 -14 2 2196.95 2929.19 621.31 o -2 0 14 2 2196.95 2929.19 621.31 o 1 0 14 3 1149.95 1158.01 447.54 < 1 -2 -14 4 323.70 107.48 452.85 < -2 0 14 4 323.70 107.48 452.85 < 1 0 14 5 1795.37 1851.20 455.97 o 1 -3 -14 6 2627.32 2332.93 452.22 o -2 0 14 6 2627.32 2332.93 452.22 o 1 0 14 7 556.27 474.32 483.31 < 1 -4 -14 8 324.29 699.53 554.15 < -2 0 14 8 324.29 699.53 554.15 < 1 0 14 9 648.87 749.36 608.67 < 1 0 15 1 2889.50 2916.99 511.94 o 1 -1 -15 2 8765.44 8211.10 606.45 o -2 0 15 2 8765.44 8211.10 606.45 o 1 0 15 3 37.39 -45.01 523.67 < 1 -2 -15 4 8188.93 8293.19 508.39 o -2 0 15 4 8188.93 8293.19 508.39 o 1 0 15 5 818.99 844.37 467.20 < 1 -3 -15 6 738.86 1007.87 481.21 < -2 0 15 6 738.86 1007.87 481.21 < 1 0 15 7 17.50 248.96 538.03 < 1 -4 -15 8 10495.70 9954.53 687.57 o -2 0 15 8 10495.70 9954.53 687.57 o 1 0 -16 0 1504.93 1362.05 479.05 < -2 0 16 0 1504.93 1362.05 479.05 < 1 0 16 1 296.33 75.56 510.91 < 1 -1 -16 2 16889.40 16767.60 633.77 o -2 0 16 2 16889.40 16767.60 633.77 o 1 0 16 3 107.97 7.02 647.86 < 1 -2 -16 4 1877.69 1771.67 519.62 o -2 0 16 4 1877.69 1771.67 519.62 o 1 0 16 5 746.45 934.39 535.57 < 1 -3 -16 6 211.78 376.13 574.78 < -2 0 16 6 211.78 376.13 574.78 < 1 0 16 7 2961.96 2715.42 632.55 o 1 0 17 1 2053.23 1987.26 528.31 o 1 -1 -17 2 14.77 57.09 495.52 < -2 0 17 2 14.77 57.09 495.52 < 1 0 17 3 33.75 275.45 569.90 < 1 -2 -17 4 27.11 97.80 541.92 < -2 0 17 4 27.11 97.80 541.92 < 1 0 17 5 288.93 214.27 553.58 < 1 -3 -17 6 9218.29 8561.85 612.91 o -2 0 17 6 9218.29 8561.85 612.91 o 1 0 17 7 61.05 -36.02 652.43 < 1 0 -18 0 24711.80 26010.10 624.29 o -2 0 18 0 24711.80 26010.10 624.29 o 1 0 18 1 177.71 178.78 626.95 < 1 -1 -18 2 265.39 669.13 550.27 < -2 0 18 2 265.39 669.13 550.27 < 1 0 18 3 618.54 410.78 555.99 < 1 -2 -18 4 684.21 941.50 618.32 < -2 0 18 4 684.21 941.50 618.32 < 1 0 18 5 992.60 530.21 595.66 < 1 -3 -18 6 1202.84 943.78 688.49 < -2 0 18 6 1202.84 943.78 688.49 < 1 0 19 1 1383.96 991.60 645.07 < 1 -1 -19 2 1127.43 1193.28 638.07 < -2 0 19 2 1127.43 1193.28 638.07 < 1 0 19 3 103.91 57.78 568.36 < 1 -2 -19 4 1226.96 743.61 634.16 < -2 0 19 4 1226.96 743.61 634.16 < 1 0 19 5 645.21 551.68 657.52 < 1 0 -20 0 252.80 271.15 663.40 < -2 0 20 0 252.80 271.15 663.40 < 1 0 20 1 224.50 252.10 628.07 < 1 -1 -20 2 9809.46 8748.21 780.62 o -2 0 20 2 9809.46 8748.21 780.62 o 1 0 20 3 444.42 210.65 652.66 < 1 0 21 1 1660.54 1222.67 668.70 < 1 5 0 -12 255.22 316.45 618.68 < -2 1 0 -12 255.22 316.45 618.68 < 1 4 0 -10 13580.90 14642.00 588.45 o -2 1 0 -10 13580.90 14642.00 588.45 o 1 3 0 -8 6287.28 6907.69 553.90 o -2 1 0 -8 6287.28 6907.69 553.90 o 1 2 0 -6 3262.56 3270.58 456.85 o -2 1 0 -6 3262.56 3270.58 456.85 o 1 1 0 -4 415155.00 418001.00 1258.87 o -2 1 0 -4 415155.00 418001.00 1258.87 o 1 0 0 -2 925.88 617.41 760.35 < -2 1 0 -2 925.88 617.41 760.35 < 1 -2 0 2 101693.00 94300.90 938.21 o -2 1 0 2 101693.00 94300.90 938.21 o 1 -3 0 4 2534.38 2270.93 470.77 o -2 1 0 4 2534.38 2270.93 470.77 o 1 -4 0 6 50798.50 52381.50 530.13 o -2 1 0 6 50798.50 52381.50 530.13 o 1 -5 0 8 44240.70 49425.40 530.75 o -2 1 0 8 44240.70 49425.40 530.75 o 1 -6 0 10 3281.53 3609.89 530.06 o -2 1 0 10 3281.53 3609.89 530.06 o 1 5 -1 -12 6560.95 5832.82 483.31 o -2 1 1 -12 6560.95 5832.82 483.31 o 1 1 1 -11 55.63 217.46 426.30 < 1 4 -1 -10 10051.90 10279.30 414.40 o -2 1 1 -10 10051.90 10279.30 414.40 o 1 1 1 -9 2821.74 3011.40 373.92 o 1 3 -1 -8 54.23 250.88 361.24 < -2 1 1 -8 54.23 250.88 361.24 < 1 1 1 -7 1928.78 1885.87 345.96 o 1 2 -1 -6 2998.07 3155.79 351.68 o -2 1 1 -6 2998.07 3155.79 351.68 o 1 1 1 -5 5889.93 5684.38 338.54 o 1 1 -1 -4 43868.00 40579.50 416.96 o -2 1 1 -4 43868.00 40579.50 416.96 o 1 1 1 -3 2833.06 2315.86 431.91 o 1 0 -1 -2 28863.50 27616.90 539.41 o -2 1 1 -2 28863.50 27616.90 539.41 o 1 -2 -1 2 109658.00 100749.00 644.51 o -2 1 1 2 109658.00 100749.00 644.51 o 1 1 1 3 357.74 218.98 360.05 < 1 -3 -1 4 35119.90 32985.50 395.55 o -2 1 1 4 35119.90 32985.50 395.55 o 1 1 1 5 283.30 274.51 363.00 < 1 -4 -1 6 657.41 343.09 303.29 < -2 1 1 6 657.41 343.09 303.29 < 1 1 1 7 1154.05 1308.87 299.24 o 1 -5 -1 8 1805.76 2130.06 334.07 o -2 1 1 8 1805.76 2130.06 334.07 o 1 1 1 9 141.03 101.89 367.99 < 1 -6 -1 10 5470.34 5780.05 403.21 o -2 1 1 10 5470.34 5780.05 403.21 o 1 1 1 11 121.25 83.59 391.82 < 1 5 -2 -12 374.32 375.54 459.67 < -2 1 2 -12 374.32 375.54 459.67 < 1 1 2 -11 2.52 161.38 403.68 < 1 4 -2 -10 1003.97 1411.73 424.62 o -2 1 2 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