data_2 _shelx_title ' avignon_pgj_5 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 449.95 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.7501 loop_ _space_group_symop_operation_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' _cell_length_a 8.0776 _cell_length_b 14.7230 _cell_length_c 8.9682 _cell_angle_alpha 90.000 _cell_angle_beta 96.617 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 0 0 -2 45494.02 49166.64 456.73 o 0 0 -4 109163.42 118378.67 976.58 o 0 0 6 57071.87 60754.72 877.73 o 0 0 8 310.13 34.34 642.52 o 0 0 -10 856.49 1060.95 663.64 o 0 1 -2 28584.51 31045.45 306.64 o 0 1 -3 8090.82 8681.71 174.70 o 0 1 4 52253.35 54643.02 463.49 o 0 1 5 60723.84 63827.66 584.18 o 0 -1 -6 442.16 483.30 166.17 o 0 -1 -7 4260.12 4334.32 312.89 o 0 -1 -8 23286.47 25528.48 1100.15 o 0 1 -9 449.96 137.53 429.62 o 0 1 10 5158.87 5488.23 587.96 o 0 -1 -11 3638.06 3291.21 695.10 o 0 2 -1 48925.24 50304.81 333.95 o 0 2 2 848.02 1099.92 123.96 o 0 2 -3 172446.59 172701.97 776.20 o 0 2 4 806.85 885.49 126.11 o 0 -2 5 31366.30 32664.04 389.22 o 0 -2 -6 6132.86 5917.06 249.10 o 0 -2 -7 19224.88 20145.59 548.11 o 0 2 8 207.19 155.72 371.73 o 0 2 -9 30311.99 32968.91 1430.58 o 0 -2 10 2399.67 2132.45 562.03 o 0 2 11 535.95 396.65 610.39 o 0 -3 -1 84814.86 88207.71 461.05 o 0 3 2 182286.05 180761.50 774.24 o 0 3 -3 6900.16 7521.91 187.48 o 0 3 -4 43919.61 43714.33 406.80 o 0 -3 -5 17639.87 17586.36 289.24 o 0 -3 6 11731.95 12442.81 329.92 o 0 3 -7 2211.23 2280.60 299.99 o 0 -3 -8 15264.79 10218.82 880.21 o 0 -3 -9 220.71 284.46 442.26 o 0 -3 -10 2340.79 2031.31 541.58 o 0 -3 11 32.41 19.98 610.57 o 0 4 0 202455.62 202258.58 1069.39 o 0 -4 1 34372.24 36412.13 313.17 o 0 -4 2 41052.27 42414.28 412.67 o 0 -4 -3 27704.16 28169.90 405.49 o 0 -4 -4 43836.40 43482.44 592.86 o 0 4 -5 8745.68 8920.13 269.72 o 0 -4 6 57538.85 58717.98 757.96 o 0 -4 -7 4685.97 4416.93 338.74 o 0 -4 -8 3568.80 3942.10 393.87 o 0 4 9 601.88 1021.06 452.27 o 0 -4 10 5419.04 4611.32 579.48 o 0 -4 11 3.14 316.11 668.96 o 0 -5 -1 77596.20 78739.45 502.50 o 0 5 2 8770.46 8937.35 230.37 o 0 -5 -3 608.20 703.24 159.44 o 0 -5 -4 17445.59 16770.45 358.36 o 0 5 -5 52468.71 53623.91 667.41 o 0 5 6 2723.05 2829.89 257.17 o 0 -5 7 34062.27 33972.27 891.29 o 0 -5 -8 4616.65 4408.01 435.19 o 0 -5 9 2318.47 2118.05 492.07 o 0 -5 10 3325.36 3818.35 618.34 o 0 5 11 10959.92 8152.89 1096.84 o 0 -6 0 24966.09 26033.58 424.59 o 0 -6 1 53269.84 54341.13 476.56 o 0 6 2 3969.00 4109.88 185.41 o 0 -6 -3 106076.08 106360.41 851.29 o 0 6 4 9180.15 9140.42 305.06 o 0 6 -5 2230.74 2308.79 220.04 o 0 6 -6 14026.35 13609.61 429.18 o 0 -6 -7 8334.06 8319.27 436.76 o 0 -6 -8 290.13 560.51 388.61 o 0 6 9 5807.54 5747.19 544.04 o 0 -6 -10 6816.12 6412.69 759.97 o 0 -6 11 3060.83 3356.69 820.44 o 0 -7 -1 2763.81 2784.68 179.88 o 0 7 2 158649.88 151618.12 921.20 o 0 7 -3 8105.33 8336.28 262.11 o 0 7 -4 31217.23 31793.43 577.77 o 0 -7 -5 212.91 295.37 222.12 o 0 -7 -6 10289.18 10034.25 423.93 o 0 7 -7 13176.44 12381.66 601.60 o 0 7 8 13454.84 13693.66 654.67 o 0 -7 9 1077.11 1436.90 509.54 o 0 7 -10 3004.35 2935.82 617.38 o 0 -7 -11 1444.12 1751.32 790.84 o 0 -8 0 17373.14 16994.61 454.85 o 0 8 1 12313.43 12735.45 303.83 o 0 8 -2 20476.72 20508.73 371.99 o 0 8 3 30468.23 30321.99 494.21 o 0 8 4 1334.73 1179.26 222.41 o 0 -8 5 63.90 167.41 261.77 o 0 8 6 38627.71 37253.17 847.67 o 0 8 -7 9999.14 10777.80 509.78 o 0 8 8 9367.28 8135.10 629.78 o 0 8 9 3109.50 2785.86 489.28 o 0 -8 -10 6196.03 6720.12 747.06 o 0 9 -1 61490.59 60982.45 646.27 o 0 9 2 4597.70 4862.82 238.66 o 0 -9 3 254.28 427.76 207.62 o 0 -9 4 1323.44 1248.71 253.31 o 0 -9 5 35623.67 35458.28 713.78 o 0 -9 -6 1085.31 1099.75 301.05 o 0 9 7 18602.62 19061.96 744.94 o 0 9 8 2203.00 2198.12 431.11 o 0 9 9 1210.80 1358.61 490.65 o 0 9 10 1031.27 1494.23 662.54 o 0 -10 0 67120.74 65821.14 990.17 o 0 -10 1 10226.35 9942.94 304.02 o 0 -10 -2 3348.70 3216.80 232.15 o 0 10 3 20573.76 19604.82 495.33 o 0 10 4 42044.52 42059.46 701.16 o 0 -10 -5 2371.60 2075.99 275.37 o 0 -10 6 6912.90 7135.04 461.24 o 0 -10 -7 1218.87 933.34 373.44 o 0 -10 8 1738.00 1721.36 469.67 o 0 -10 -9 5151.43 3973.08 707.02 o 0 10 -10 1912.14 1779.60 695.20 o 0 11 1 2514.19 2522.51 236.27 o 0 -11 2 27694.56 26809.06 524.04 o 0 -11 3 12468.99 12786.49 441.25 o 0 -11 4 35673.99 35250.92 696.33 o 0 -11 5 1362.96 1568.40 328.15 o 0 11 -6 124.42 438.51 364.71 o 0 11 7 5652.49 5306.13 495.56 o 0 11 8 16617.76 13889.22 1047.34 o 0 -11 9 2438.40 2669.71 698.22 o 0 12 0 13418.57 12984.21 551.71 o 0 -12 1 2873.57 2998.80 272.20 o 0 -12 -2 2472.47 2522.88 275.68 o 0 12 3 13960.83 14029.05 464.98 o 0 -12 4 266.39 348.60 318.48 o 0 -12 -5 3272.68 3599.34 371.82 o 0 12 -6 6580.75 6640.25 472.93 o 0 -12 7 10753.26 11580.16 597.19 o 0 -12 8 2730.96 3131.90 542.57 o 0 -12 -9 12099.45 11208.52 1225.72 o 0 -13 1 31392.44 31469.98 583.92 o 0 -13 -2 4811.15 4653.71 349.02 o 0 -13 -3 1758.94 1826.79 314.32 o 0 13 4 285.29 237.17 343.57 o 0 13 5 18659.78 18312.94 623.08 o 0 13 -6 4352.74 4584.74 472.26 o 0 -13 -7 2896.60 2642.33 547.27 o 0 -13 8 1574.51 1965.30 597.48 o 0 14 0 33451.66 32772.26 942.30 o 0 14 -1 752.42 858.47 286.20 o 0 14 -2 1438.69 1461.68 296.92 o 0 -14 3 1250.49 1075.89 339.32 o 0 -14 4 12514.66 12881.04 576.65 o 0 14 5 11332.69 11910.05 565.11 o 0 -14 -6 9454.43 9652.19 592.49 o 0 -14 -7 170.23 490.04 498.35 o 0 -14 -8 4.37 347.69 710.65 o 0 15 -1 991.35 995.09 322.53 o 0 15 2 3465.07 3201.54 386.37 o 0 15 3 71.32 303.01 345.86 o 0 -15 4 12256.39 12619.93 584.48 o 0 15 5 3569.45 3675.36 438.88 o 0 15 -6 498.66 920.22 471.91 o 0 -15 -7 496.78 1271.82 715.18 o 0 -16 0 2535.21 2618.53 504.45 o 0 16 1 5240.80 5256.05 448.31 o 0 -16 -2 496.78 569.65 388.94 o 0 -16 3 13489.83 13938.42 594.71 o 0 16 -4 91.33 130.10 430.63 o 0 -16 5 332.07 447.78 480.46 o 0 -16 -6 36.11 539.40 491.06 o 0 17 1 3923.15 4134.60 450.87 o 0 -17 -2 13204.46 14215.30 611.39 o 0 17 3 100.96 396.48 437.11 o 0 -17 -4 651.39 1010.48 476.65 o 0 -17 5 2985.63 2848.41 552.75 o 0 18 0 3322.39 3680.95 743.21 o 0 -18 -1 443.76 633.60 452.91 o 0 18 -2 1966.52 1738.93 475.56 o 0 -18 3 8.80 376.83 510.84 o 0 -18 -4 662.44 1140.76 553.41 o 0 -19 -1 1994.43 2134.84 497.87 o 0 -19 -2 2923.93 2763.94 584.45 o 1 0 -11 552.47 637.31 736.84 o -1 0 9 8426.92 9455.01 627.39 o 1 0 -7 22.58 150.16 269.57 o 1 0 -5 2724.51 2795.20 177.03 o 1 0 -3 186.15 396.11 120.49 o -1 0 1 29475.81 31561.99 488.13 o -1 0 -1 945.08 1111.25 137.66 o 1 0 3 62012.74 61225.63 540.72 o 1 0 5 47160.65 47251.34 567.11 o 1 0 7 17339.31 17011.26 591.22 o 1 0 9 39717.66 38821.97 1253.69 o 1 0 11 1497.35 1386.47 615.36 o -1 1 11 60.05 162.19 490.20 o -1 1 10 1608.55 1794.97 380.48 o -1 1 9 1323.78 1354.25 325.71 o 1 1 -8 291.48 506.22 223.36 o 1 1 -7 190.86 338.66 192.59 o -1 1 6 284.47 429.67 157.77 o 1 -1 -5 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