# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 419.42 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.8190 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' _cell_length_a 16.3790 _cell_length_b 7.0499 _cell_length_c 9.6936 _cell_angle_alpha 90.000 _cell_angle_beta 126.138 _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 2 0 0 36672.14 37001.55 573.69 o 4 0 0 2029.13 2397.30 73.00 o 6 0 0 45651.29 43062.36 626.70 o 8 0 0 75644.58 75071.46 1482.41 o 10 0 0 133.39 193.98 23.36 o 12 0 0 17842.22 18333.63 339.90 o 14 0 0 43926.91 43902.80 1128.98 o 16 0 0 13536.42 13891.57 381.75 o 1 1 0 622.39 739.89 15.02 o 3 1 0 10086.30 9985.99 104.78 o 5 1 0 2750.99 2558.55 31.68 o 7 1 0 1491.69 1489.12 35.98 o 9 1 0 2604.57 2702.98 34.88 o 11 1 0 5358.70 5501.51 78.15 o 13 1 0 1003.01 979.50 39.76 o 15 1 0 252.09 256.70 22.99 o 0 2 0 7476.63 8048.40 145.65 o 2 2 0 27876.27 29439.04 1296.32 o 4 2 0 24333.68 22857.63 289.52 o 6 2 0 34953.20 33142.63 548.98 o 8 2 0 21298.65 20942.93 391.72 o 10 2 0 27510.62 25535.09 328.60 o 12 2 0 10714.01 10704.26 167.78 o 14 2 0 2980.83 2927.59 56.81 o 1 3 0 62408.95 63750.68 1102.89 o 3 3 0 6035.62 6228.78 264.90 o 5 3 0 9708.89 9425.73 122.66 o 7 3 0 31735.02 30857.07 459.25 o 9 3 0 4716.88 4780.34 96.63 o 11 3 0 930.76 940.69 87.56 o 13 3 0 20418.10 20450.95 380.39 o 15 3 0 16768.28 16979.42 322.10 o 0 4 0 666.38 918.14 32.47 o 2 4 0 12617.48 13248.16 221.42 o 4 4 0 10057.89 10287.86 154.56 o 6 4 0 16.05 76.31 8.05 o 8 4 0 344.18 409.51 29.41 o 10 4 0 9460.70 9097.23 175.80 o 12 4 0 215.85 238.30 89.32 o 14 4 0 132.38 204.68 81.39 o 1 5 0 9846.13 9742.55 181.25 o 3 5 0 14940.59 14900.28 252.79 o 5 5 0 38007.55 37879.18 555.42 o 7 5 0 29596.34 29469.91 435.89 o 9 5 0 12451.07 12527.85 296.88 o 11 5 0 10200.43 10190.73 198.69 o 13 5 0 13081.33 13360.57 343.02 o 0 6 0 676.19 750.04 33.96 o 2 6 0 2378.94 2549.09 57.17 o 4 6 0 493.61 574.16 20.49 o 6 6 0 5623.06 5513.48 110.80 o 8 6 0 42.36 96.68 19.21 o 10 6 0 156.32 193.01 49.36 o 1 7 0 4039.81 4260.27 92.62 o 3 7 0 31857.02 30745.36 558.79 o 5 7 0 12884.17 13142.35 248.19 o 7 7 0 81.67 137.82 68.20 o 9 7 0 4228.30 4499.56 194.95 o 0 8 0 9309.58 10086.26 273.95 o 2 8 0 5457.73 5423.28 139.52 o 4 8 0 5548.55 5581.72 116.09 o -15 1 1 3585.90 3748.29 89.45 o -13 1 1 18912.54 18865.98 247.46 o -11 1 1 38261.51 36594.17 467.05 o -9 1 1 10342.76 9923.41 130.73 o -7 1 1 31996.10 32638.60 689.47 o -5 1 1 51869.49 47833.73 985.26 o -3 1 1 24766.77 25370.90 369.09 o -1 1 1 25715.73 27112.35 340.63 o 1 1 1 83426.07 84161.40 994.32 o 3 1 1 17317.50 16402.64 299.53 o 5 1 1 24644.32 24742.03 378.06 o 7 1 1 54184.24 54183.44 666.93 o 9 1 1 19295.63 19081.75 253.66 o 11 1 1 2399.70 2416.63 75.30 o 13 1 1 12916.71 13165.86 460.74 o -16 2 1 645.30 597.44 103.27 o -14 2 1 12376.67 12156.74 190.20 o -12 2 1 9652.16 9355.20 127.27 o -10 2 1 82.60 92.97 19.58 o -8 2 1 33973.49 32786.27 720.79 o -6 2 1 38280.25 35676.23 450.72 o -4 2 1 323.47 245.26 11.39 o -2 2 1 2474.02 2803.40 53.21 o 0 2 1 72612.34 72957.20 915.55 o 2 2 1 28725.88 29017.35 392.56 o 4 2 1 4081.29 4577.88 49.96 o 6 2 1 5044.89 4698.20 95.11 o 8 2 1 40472.54 40109.31 673.07 o 10 2 1 1184.54 1206.74 43.50 o 12 2 1 37.18 51.98 40.49 o 14 2 1 7148.39 6896.46 285.09 o -15 3 1 6119.85 6056.19 164.79 o -13 3 1 13641.30 13359.42 342.93 o -11 3 1 955.09 918.65 27.76 o -9 3 1 5438.89 5442.03 87.46 o -7 3 1 4024.57 3680.52 51.26 o -5 3 1 14668.58 15076.79 193.21 o -3 3 1 21713.63 23206.89 416.17 o -1 3 1 38696.75 40954.16 955.97 o 1 3 1 3491.17 3112.68 72.69 o 3 3 1 6729.66 6638.57 122.13 o 5 3 1 5141.92 5113.82 84.52 o 7 3 1 9585.00 9169.67 198.50 o 9 3 1 7316.41 7039.31 137.61 o 11 3 1 4453.04 4216.50 98.00 o 13 3 1 3703.13 3795.22 133.81 o -14 4 1 5846.34 5869.81 123.07 o -12 4 1 17337.45 17682.63 329.76 o -10 4 1 22128.80 21926.28 855.74 o -8 4 1 6566.14 6621.77 104.51 o -6 4 1 29102.92 30409.43 386.64 o -4 4 1 38963.99 38827.38 694.89 o -2 4 1 35625.32 35844.69 641.29 o 0 4 1 15489.60 15849.42 287.43 o 2 4 1 39581.95 41639.20 525.87 o 4 4 1 19047.16 18786.74 277.77 o 6 4 1 17264.41 16957.67 253.90 o 8 4 1 8653.00 8307.71 160.50 o 10 4 1 20918.43 20090.63 572.16 o 12 4 1 15780.81 14952.85 283.42 o -13 5 1 4807.16 4776.75 192.52 o -11 5 1 1901.52 2038.63 52.11 o -9 5 1 7051.90 7247.53 142.81 o -7 5 1 5188.24 5374.25 74.71 o -5 5 1 4803.57 4828.58 172.19 o -3 5 1 21460.95 21752.96 321.65 o -1 5 1 49.58 65.50 30.90 o 1 5 1 20527.32 21092.83 312.36 o 3 5 1 2251.35 2389.73 41.81 o 5 5 1 15312.79 15696.31 289.65 o 7 5 1 6363.00 6355.05 178.52 o 9 5 1 2026.32 2026.79 88.10 o 11 5 1 6977.31 6678.79 193.59 o -12 6 1 9380.28 9281.23 184.69 o -10 6 1 6144.87 6078.18 124.64 o -8 6 1 14770.67 15113.03 602.11 o -6 6 1 26584.29 26361.06 479.47 o -4 6 1 14795.13 14268.35 215.26 o -2 6 1 10343.93 10930.74 204.15 o 0 6 1 28517.13 28380.68 419.58 o 2 6 1 26833.97 25549.42 465.14 o 4 6 1 9096.09 9586.42 183.01 o 6 6 1 10914.27 11124.69 211.15 o 8 6 1 15597.22 16309.68 306.83 o 10 6 1 10440.48 10234.70 201.22 o -9 7 1 2589.87 2804.70 133.55 o -7 7 1 653.45 753.17 46.01 o -5 7 1 6807.42 6730.83 134.02 o -3 7 1 10515.87 10977.09 207.93 o -1 7 1 4078.46 4156.19 71.25 o 1 7 1 1089.69 1057.30 43.79 o 3 7 1 6271.97 6587.21 131.73 o 5 7 1 4405.23 4642.80 98.76 o 7 7 1 1060.52 968.41 49.06 o -6 8 1 475.74 524.81 34.69 o -4 8 1 4400.59 4504.13 201.88 o -2 8 1 8013.19 8779.91 173.55 o 0 8 1 1708.94 1586.69 70.27 o 2 8 1 1920.60 1964.15 100.91 o 4 8 1 18501.73 18604.99 378.13 o -16 0 2 8757.55 8912.80 176.84 o -14 0 2 25119.32 25597.04 926.26 o -12 0 2 44595.83 44321.38 937.28 o -10 0 2 7010.65 6876.05 131.98 o -8 0 2 4477.84 4236.53 189.96 o -6 0 2 127022.54 126739.28 2245.60 o -4 0 2 132049.77 141422.47 2046.31 o -2 0 2 899.74 1065.18 30.37 o 0 0 2 66298.18 63895.58 2298.71 o 2 0 2 175911.08 161984.09 3002.88 o 4 0 2 14086.01 13661.33 331.58 o 6 0 2 865.80 815.83 105.19 o 8 0 2 74201.59 76802.09 1118.79 o 10 0 2 23016.85 24651.59 641.68 o 12 0 2 657.55 568.01 34.70 o -17 1 2 4659.22 4567.93 106.89 o -15 1 2 426.10 411.20 25.69 o -13 1 2 2317.53 2280.41 39.67 o -11 1 2 3101.34 3104.56 63.61 o -9 1 2 4165.33 4014.46 99.25 o -7 1 2 16174.13 18023.05 366.80 o -5 1 2 2280.56 2410.43 29.31 o -3 1 2 33711.53 35987.09 404.72 o -1 1 2 1546.11 1736.03 24.03 o 1 1 2 351.36 443.07 13.07 o 3 1 2 3028.64 3891.22 73.13 o 5 1 2 8054.93 8502.18 101.42 o 7 1 2 2188.41 2366.64 46.48 o 9 1 2 5533.59 5537.37 220.60 o 11 1 2 3249.05 3325.33 126.96 o 13 1 2 1495.53 1483.48 51.74 o -16 2 2 9852.68 9729.83 192.30 o -14 2 2 3502.70 3418.65 63.39 o -12 2 2 11951.71 11704.04 322.35 o -10 2 2 28279.64 27807.32 621.16 o -8 2 2 19141.60 17888.88 228.70 o -6 2 2 29027.59 29851.31 505.87 o -4 2 2 57810.60 61569.75 1283.35 o -2 2 2 32775.43 31871.70 401.76 o 0 2 2 3187.48 2847.66 34.59 o 2 2 2 19562.57 20091.08 295.76 o 4 2 2 38066.28 36911.48 381.29 o 6 2 2 21635.95 21383.80 263.85 o 8 2 2 5846.73 5786.65 156.21 o 10 2 2 13116.63 12908.26 348.09 o 12 2 2 14363.35 14151.19 308.71 o -15 3 2 3693.95 3464.46 97.06 o -13 3 2 20393.10 19146.51 337.56 o -11 3 2 19042.19 18079.46 594.17 o -9 3 2 3256.14 3114.52 53.21 o -7 3 2 14338.97 14373.43 325.61 o -5 3 2 26698.96 26539.38 389.04 o -3 3 2 6567.92 6386.82 97.26 o -1 3 2 18499.55 19813.95 290.94 o 1 3 2 63958.84 61980.89 983.34 o 3 3 2 24493.54 23884.36 369.53 o 5 3 2 1109.42 1114.28 20.49 o 7 3 2 12331.28 11960.53 158.10 o 9 3 2 25131.74 24909.65 371.35 o 11 3 2 1970.34 1911.31 54.81 o -16 4 2 1043.85 1021.44 92.45 o -14 4 2 9319.41 9776.94 191.62 o -12 4 2 2824.86 2707.90 133.71 o -10 4 2 428.27 453.40 24.21 o -8 4 2 4608.17 4834.42 82.36 o -6 4 2 480.77 466.24 13.69 o -4 4 2 220.25 284.87 11.45 o -2 4 2 10136.97 10543.24 245.86 o 0 4 2 6266.19 6719.05 103.13 o 2 4 2 2051.35 2232.83 38.30 o 4 4 2 12877.08 11993.80 314.48 o 6 4 2 7516.60 7325.78 115.80 o 8 4 2 2071.95 1985.55 84.72 o 10 4 2 89.10 122.20 32.78 o 12 4 2 4919.86 4666.96 102.24 o -13 5 2 11775.58 11781.67 226.61 o -11 5 2 22064.95 21343.75 492.68 o -9 5 2 24457.79 23955.50 614.90 o -7 5 2 8636.51 9153.68 141.27 o -5 5 2 31104.04 31511.85 568.12 o -3 5 2 18125.54 18432.22 274.56 o -1 5 2 17618.82 18629.75 240.29 o 1 5 2 17822.13 17190.57 315.64 o 3 5 2 27131.66 26864.49 488.00 o 5 5 2 8759.07 8745.75 167.54 o 7 5 2 18143.46 18178.44 338.03 o 9 5 2 14399.49 14548.03 553.42 o -12 6 2 5893.15 6064.65 144.17 o -10 6 2 6476.13 6959.18 148.99 o -8 6 2 400.35 468.00 23.75 o -6 6 2 79.02 140.60 43.44 o -4 6 2 2232.41 2298.79 89.81 o -2 6 2 1196.19 1294.18 37.45 o 0 6 2 690.01 743.23 33.95 o 2 6 2 9095.67 9338.16 310.67 o 4 6 2 2806.16 2831.35 63.99 o 6 6 2 207.14 171.20 62.56 o 8 6 2 65.89 117.40 44.46 o -9 7 2 17865.40 18686.46 788.89 o -7 7 2 6285.49 6424.40 182.81 o -5 7 2 231.48 267.87 12.19 o -3 7 2 23172.88 23065.27 522.70 o -1 7 2 22640.86 22371.43 412.02 o 1 7 2 3826.62 3846.63 83.67 o 3 7 2 2944.08 3005.51 69.34 o 5 7 2 22901.37 23241.61 429.56 o -6 8 2 17024.15 16468.57 479.49 o -4 8 2 7291.55 7241.45 445.30 o -2 8 2 3423.00 3405.76 77.64 o 0 8 2 8523.68 8755.70 173.42 o 2 8 2 7032.25 6861.12 140.58 o -17 1 3 24887.71 25625.78 387.42 o -15 1 3 20773.08 20008.00 262.56 o -13 1 3 2673.26 2641.73 48.26 o -11 1 3 27709.38 28418.10 407.29 o -9 1 3 47693.86 48633.29 549.46 o -7 1 3 20547.59 21410.98 404.55 o -5 1 3 12546.64 11973.01 140.09 o -3 1 3 63476.79 65632.59 824.89 o -1 1 3 24345.51 24038.46 271.98 o 1 1 3 48837.55 48717.90 548.95 o 3 1 3 41997.58 40775.22 460.65 o 5 1 3 12592.16 12388.40 167.39 o 7 1 3 3864.53 4019.43 95.86 o 9 1 3 25623.02 26493.77 664.87 o 11 1 3 13789.71 14043.51 269.01 o -18 2 3 7208.23 7317.38 361.63 o -16 2 3 2263.81 2316.50 56.74 o -14 2 3 6804.76 7162.45 256.89 o -12 2 3 18212.87 17620.47 406.20 o -10 2 3 8971.28 8648.96 185.51 o -8 2 3 68.55 95.25 17.40 o -6 2 3 21396.69 22842.27 315.62 o -4 2 3 17813.16 17151.74 198.97 o -2 2 3 5730.02 5834.56 95.29 o 0 2 3 17087.15 18494.62 372.99 o 2 2 3 37001.79 36156.51 488.91 o 4 2 3 6730.37 6555.75 128.13 o 6 2 3 79.23 94.62 15.94 o 8 2 3 7020.73 6675.41 189.99 o 10 2 3 12496.72 12645.48 341.87 o 12 2 3 1002.18 1073.15 55.09 o -17 3 3 1738.67 1688.80 49.78 o -15 3 3 305.36 338.91 17.01 o -13 3 3 15656.08 14489.93 221.97 o -11 3 3 4435.57 4550.83 75.84 o -9 3 3 4258.53 4182.00 68.34 o -7 3 3 17894.70 18537.26 574.21 o -5 3 3 42953.09 43843.05 847.84 o -3 3 3 60.59 131.12 9.25 o -1 3 3 6498.13 6778.86 113.04 o 1 3 3 10625.52 10222.96 154.91 o 3 3 3 15072.06 14587.21 218.96 o 5 3 3 1490.36 1458.25 37.45 o 7 3 3 11079.17 10914.20 146.26 o 9 3 3 7166.06 7335.41 176.68 o 11 3 3 5193.00 5064.29 153.49 o -16 4 3 22312.45 21564.72 401.52 o -14 4 3 2330.91 2330.60 62.04 o -12 4 3 8779.02 8563.23 327.96 o -10 4 3 40903.43 39984.37 588.36 o -8 4 3 27378.82 27308.17 403.15 o -6 4 3 5985.41 6113.25 82.68 o -4 4 3 46905.51 46655.01 681.28 o -2 4 3 48177.33 49339.92 719.72 o 0 4 3 6312.65 6116.69 118.33 o 2 4 3 6292.64 6124.29 97.23 o 4 4 3 36848.47 35224.52 555.46 o 6 4 3 25279.47 24742.31 377.97 o 8 4 3 7031.80 7156.46 142.96 o 10 4 3 8675.33 8567.60 320.16 o -15 5 3 1542.05 1567.52 49.85 o -13 5 3 61.26 39.40 11.98 o -11 5 3 1634.36 1537.01 37.16 o -9 5 3 792.68 988.89 40.50 o -7 5 3 4827.74 4918.09 69.56 o -5 5 3 6127.01 6309.41 85.96 o -3 5 3 417.68 357.48 11.14 o -1 5 3 9295.98 9552.65 159.94 o 1 5 3 43.29 58.08 34.29 o 3 5 3 9117.03 8786.69 168.76 o 5 5 3 3746.00 3741.58 81.00 o 7 5 3 2043.22 1897.66 49.40 o 9 5 3 3942.16 3905.70 87.85 o -12 6 3 21772.00 22779.07 421.75 o -10 6 3 9227.72 9285.65 203.48 o -8 6 3 7639.94 8128.17 112.96 o -6 6 3 22778.82 22229.95 332.38 o -4 6 3 29239.34 27816.40 440.18 o -2 6 3 11031.88 11075.20 171.90 o 0 6 3 9223.21 9785.54 187.90 o 2 6 3 21185.05 20641.68 380.63 o 4 6 3 15217.94 15607.37 651.19 o 6 6 3 9188.05 9487.92 230.29 o -11 7 3 4965.55 4715.73 102.53 o -9 7 3 8667.74 8367.02 630.25 o -7 7 3 1405.35 1384.36 48.99 o -5 7 3 4240.62 4313.06 125.23 o -3 7 3 8765.66 9302.47 181.55 o -1 7 3 4618.23 4713.48 99.88 o 1 7 3 54.53 121.73 49.73 o 3 7 3 3755.29 3992.90 134.96 o 5 7 3 8077.47 8346.49 238.12 o -6 8 3 5853.24 5835.90 152.94 o -4 8 3 584.29 627.97 35.82 o -2 8 3 9067.08 9013.42 179.15 o 0 8 3 13314.35 13703.15 263.35 o -18 0 4 11370.02 11397.23 372.37 o -16 0 4 10387.20 10920.17 211.26 o -14 0 4 21046.67 20485.99 377.94 o -12 0 4 22652.48 22944.17 418.58 o -10 0 4 88462.94 92295.19 1525.78 o -8 0 4 33950.27 33690.83 603.68 o -6 0 4 13950.66 14066.91 256.26 o -4 0 4 19035.84 16762.81 303.70 o -2 0 4 57579.94 55895.62 997.07 o 0 0 4 7085.26 6482.60 196.97 o 2 0 4 56311.07 54078.62 1549.01 o 4 0 4 61912.56 61970.07 1516.23 o 6 0 4 12009.82 12804.43 591.41 o 8 0 4 6485.38 6998.44 354.99 o 10 0 4 27964.46 28474.52 741.72 o -19 1 4 530.55 523.22 47.39 o -17 1 4 3662.88 3574.80 57.53 o -15 1 4 6885.56 6727.04 95.53 o -13 1 4 2043.42 1984.57 45.12 o -11 1 4 14.72 85.69 34.41 o -9 1 4 14991.88 15073.35 236.10 o -7 1 4 20792.45 22963.46 312.61 o -5 1 4 15.92 75.54 6.04 o -3 1 4 3314.69 3083.54 52.31 o -1 1 4 4480.03 4075.50 75.85 o 1 1 4 1751.72 2021.55 43.29 o 3 1 4 608.39 650.00 12.50 o 5 1 4 7667.13 7621.32 102.42 o 7 1 4 2852.31 3079.73 113.52 o 9 1 4 355.95 451.43 21.84 o 11 1 4 366.33 340.77 39.20 o -18 2 4 6620.08 6392.60 204.94 o -16 2 4 23100.71 22690.42 343.02 o -14 2 4 6139.86 6375.43 130.26 o -12 2 4 3391.58 3399.85 90.42 o -10 2 4 21639.85 21540.21 276.32 o -8 2 4 41920.76 42216.66 476.94 o -6 2 4 6922.95 6938.54 124.44 o -4 2 4 31625.03 33539.75 424.61 o -2 2 4 68806.82 72549.35 1161.88 o 0 2 4 28976.54 29375.33 398.79 o 2 2 4 490.79 484.63 19.93 o 4 2 4 9676.34 9590.29 175.55 o 6 2 4 20247.19 20451.98 265.55 o 8 2 4 10169.83 10633.92 310.37 o -17 3 4 10508.49 11037.64 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