# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' d in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 270.53 _exptl_crystal_F_000 700.00 _reflns_d_resolution_high 0.8389 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' _cell_length_a 6.7262 _cell_length_b 6.5427 _cell_length_c 19.7996 _cell_angle_alpha 90.000 _cell_angle_beta 93.444 _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 73184.94 81543.05 2073.77 o 4 0 0 29273.73 30376.67 808.89 o 6 0 0 7746.98 7055.50 231.41 o 1 1 0 693.60 939.63 36.18 o 2 1 0 4859.29 4967.16 158.21 o 3 1 0 1272.48 1291.07 34.23 o 4 1 0 5652.63 5705.13 243.74 o 5 1 0 515.89 499.91 29.97 o 6 1 0 10671.59 10987.83 236.59 o 7 1 0 93.08 86.41 52.48 o 0 2 0 46144.45 42886.27 1091.92 o 1 2 0 3686.92 4117.92 120.93 o 2 2 0 44691.53 45703.36 831.30 o 3 2 0 3900.21 4176.51 76.50 o 4 2 0 22001.19 21549.72 1251.67 o 5 2 0 218.97 181.36 37.25 o 6 2 0 10123.07 10677.66 334.73 o 7 2 0 10.50 76.20 61.83 o 1 3 0 241.08 323.14 42.14 o 2 3 0 4420.92 4868.08 107.30 o 3 3 0 4133.37 4517.65 105.51 o 4 3 0 10114.70 9800.99 215.45 o 5 3 0 688.17 778.01 72.53 o 6 3 0 7259.85 7852.22 266.24 o 7 3 0 370.20 269.07 78.54 o 0 4 0 31163.35 30373.64 792.80 o 1 4 0 2536.92 2811.71 72.64 o 2 4 0 22620.36 22579.48 425.83 o 3 4 0 4227.02 4121.27 336.24 o 4 4 0 16272.97 15716.31 453.02 o 5 4 0 1568.33 1410.46 97.54 o 6 4 0 6156.72 6280.77 233.78 o 1 5 0 638.39 591.98 36.48 o 2 5 0 1142.96 1106.26 51.83 o 3 5 0 492.89 401.07 53.95 o 4 5 0 1969.68 2088.04 111.47 o 5 5 0 610.83 571.90 72.50 o 6 5 0 2159.96 1869.20 113.47 o 0 6 0 11869.36 12510.31 356.85 o 1 6 0 7518.44 8359.27 262.86 o 2 6 0 15968.18 16004.07 454.46 o 3 6 0 5228.66 5245.89 190.19 o 4 6 0 5141.01 4993.57 191.66 o 5 6 0 2003.93 1685.09 107.59 o 1 7 0 10.16 -48.27 48.27 o 2 7 0 320.24 523.96 73.35 o 3 7 0 447.34 398.51 75.24 o -7 0 1 9517.27 9998.75 314.47 o -5 0 1 18016.32 16545.92 461.93 o -3 0 1 57335.87 55823.86 1435.18 o -1 0 1 49211.94 47745.02 1209.22 o 1 0 1 40036.01 40774.14 1039.65 o 3 0 1 90.56 214.07 37.27 o 5 0 1 552.52 905.08 72.66 o 7 0 1 120.36 99.18 55.46 o -7 1 1 290.66 229.91 65.45 o -6 1 1 4.18 103.15 34.48 o -5 1 1 2376.59 2468.45 60.48 o -4 1 1 799.01 721.80 29.45 o -3 1 1 17315.91 18042.11 278.74 o -2 1 1 3608.83 4174.38 116.69 o -1 1 1 14559.12 15919.78 303.72 o 0 1 1 2.31 138.03 15.82 o 1 1 1 28410.48 28498.37 948.54 o 2 1 1 167.45 190.49 20.05 o 3 1 1 30408.49 29760.04 647.69 o 4 1 1 298.80 378.39 25.37 o 5 1 1 13333.46 13549.71 221.59 o 6 1 1 1002.68 1002.82 163.69 o 7 1 1 9414.39 9583.35 251.11 o -7 2 1 8327.35 8885.89 295.99 o -6 2 1 591.30 481.75 63.08 o -5 2 1 16038.81 16023.10 376.99 o -4 2 1 363.81 392.15 36.99 o -3 2 1 30571.58 28899.06 843.45 o -2 2 1 77.74 52.57 64.77 o -1 2 1 9421.30 9779.99 185.86 o 0 2 1 2433.71 2521.21 56.05 o 1 2 1 4493.50 4449.65 139.90 o 2 2 1 210.61 264.83 23.07 o 3 2 1 5529.75 5778.41 99.57 o 4 2 1 153.95 142.04 34.60 o 5 2 1 215.96 159.64 41.84 o 6 2 1 41.86 -14.39 31.97 o 7 2 1 14.66 -51.04 51.04 o -7 3 1 8.28 -37.17 49.13 o -6 3 1 1.22 -44.73 44.73 o -5 3 1 247.57 256.06 54.35 o -4 3 1 5.72 117.40 37.89 o -3 3 1 7048.54 6489.53 238.61 o -2 3 1 862.74 842.75 117.02 o -1 3 1 22630.79 22080.47 409.18 o 0 3 1 10160.36 10224.58 197.43 o 1 3 1 35706.00 36360.92 724.23 o 2 3 1 2453.40 2953.03 175.71 o 3 3 1 34582.84 33595.97 626.02 o 4 3 1 1532.11 1232.69 54.28 o 5 3 1 18528.11 18745.08 530.56 o 6 3 1 1262.13 1234.41 92.76 o 7 3 1 6589.30 6742.10 245.48 o -6 4 1 2457.04 2202.05 121.98 o -5 4 1 11886.63 11561.14 354.29 o -4 4 1 2064.80 1793.73 99.23 o -3 4 1 13360.53 13536.46 391.33 o -2 4 1 1337.75 1429.80 109.93 o -1 4 1 13374.53 13643.18 263.81 o 0 4 1 3411.26 3760.04 89.38 o 1 4 1 8619.95 8698.37 177.30 o 2 4 1 91.71 202.38 48.17 o 3 4 1 1764.14 1951.89 194.41 o 4 4 1 106.79 100.94 46.93 o 5 4 1 508.50 477.17 68.78 o 6 4 1 8.33 -3.17 52.00 o -6 5 1 8.13 -61.42 61.42 o -5 5 1 2006.21 1919.74 113.38 o -4 5 1 161.63 266.95 55.08 o -3 5 1 3091.75 3014.42 129.06 o -2 5 1 877.81 711.01 59.77 o -1 5 1 9386.52 10144.25 207.00 o 0 5 1 3741.36 4039.62 99.15 o 1 5 1 12138.94 12701.73 252.55 o 2 5 1 4824.09 4666.72 122.85 o 3 5 1 9151.91 9686.41 299.15 o 4 5 1 1606.21 1257.99 85.98 o 5 5 1 7070.30 6674.04 236.21 o 6 5 1 2380.69 2520.71 137.26 o -5 6 1 4590.10 4396.01 181.65 o -4 6 1 4547.46 4548.59 176.83 o -3 6 1 4058.49 4169.79 168.56 o -2 6 1 5135.76 5282.15 186.03 o -1 6 1 7557.72 7702.47 242.80 o 0 6 1 3314.11 3685.49 269.64 o 1 6 1 2602.45 2614.66 79.61 o 2 6 1 898.50 894.49 76.82 o 3 6 1 972.61 1076.68 86.28 o 4 6 1 29.83 -39.19 39.19 o 5 6 1 40.56 40.80 55.31 o -3 7 1 1319.64 1269.10 90.89 o -2 7 1 1833.10 2136.58 119.68 o -1 7 1 4143.16 4228.02 166.77 o 2 7 1 2062.20 2226.95 119.97 o 3 7 1 3041.77 3452.27 154.35 o -6 0 2 5106.81 4967.36 201.52 o -4 0 2 3353.89 3278.87 119.80 o -2 0 2 158.24 294.00 28.18 o 0 0 2 4773.88 5356.46 208.21 o 2 0 2 23554.31 23197.47 607.92 o 4 0 2 17356.06 17557.57 488.43 o 6 0 2 13031.48 13376.19 398.77 o -7 1 2 10.64 178.95 53.57 o -6 1 2 17259.88 18299.95 482.24 o -5 1 2 16.62 41.42 40.55 o -4 1 2 25523.72 24626.21 676.72 o -3 1 2 8164.69 8214.18 134.19 o -2 1 2 54386.40 58560.20 1176.19 o -1 1 2 136.56 318.10 57.60 o 0 1 2 70076.69 66586.72 3038.93 o 1 1 2 639.14 811.24 26.23 o 2 1 2 32555.27 31229.17 520.49 o 3 1 2 231.34 180.35 101.30 o 4 1 2 10974.68 10258.90 350.60 o 5 1 2 85.40 -29.05 29.05 o 6 1 2 5044.71 4688.44 332.09 o 7 1 2 11.45 102.59 46.31 o -7 2 2 13.54 46.33 54.13 o -6 2 2 3381.50 3398.38 146.79 o -5 2 2 99.23 177.09 39.23 o -4 2 2 481.29 461.35 25.47 o -3 2 2 125.74 188.30 26.06 o -2 2 2 734.06 781.36 112.52 o -1 2 2 168.56 327.96 35.36 o 0 2 2 23945.22 24569.93 448.23 o 1 2 2 517.70 515.05 57.64 o 2 2 2 6837.50 6687.57 143.66 o 3 2 2 940.39 885.65 77.43 o 4 2 2 9870.46 9982.65 210.71 o 5 2 2 70.14 21.74 31.19 o 6 2 2 11621.26 11802.76 331.46 o 7 2 2 301.43 283.93 63.90 o -7 3 2 289.92 135.57 58.82 o -6 3 2 11816.00 11785.15 364.08 o -5 3 2 1133.89 1031.84 85.86 o -4 3 2 24346.28 22794.33 624.41 o -3 3 2 4783.04 4656.78 123.56 o -2 3 2 46527.27 44437.86 807.41 o -1 3 2 4091.49 4132.98 137.62 o 0 3 2 37000.38 36130.26 658.79 o 1 3 2 1224.61 1331.90 74.59 o 2 3 2 20879.78 20669.57 391.45 o 3 3 2 2292.06 2321.95 69.71 o 4 3 2 11717.72 11881.58 244.78 o 5 3 2 177.22 289.86 97.66 o 6 3 2 3557.37 3218.72 144.30 o 7 3 2 168.94 222.45 72.48 o -6 4 2 1505.07 1329.16 97.68 o -5 4 2 26.12 -37.78 37.78 o -4 4 2 909.13 828.10 68.12 o -3 4 2 0.80 19.94 39.39 o -2 4 2 259.67 255.67 24.63 o -1 4 2 536.13 632.01 32.89 o 0 4 2 1063.35 1120.60 42.66 o 1 4 2 629.60 502.62 31.01 o 2 4 2 5765.30 6216.13 136.75 o 3 4 2 3734.58 4076.75 330.17 o 4 4 2 5089.35 4981.05 122.54 o 5 4 2 255.61 307.24 69.38 o 6 4 2 4144.70 4231.61 179.63 o -6 5 2 5354.48 5379.19 209.34 o -5 5 2 1917.73 1863.59 108.88 o -4 5 2 14769.61 15179.24 444.10 o -3 5 2 4812.96 4822.47 176.90 o -2 5 2 14834.84 14965.76 424.73 o -1 5 2 1192.52 1371.10 52.05 o 0 5 2 18200.45 18435.94 353.13 o 1 5 2 1924.70 2033.01 64.89 o 2 5 2 13381.08 13552.84 270.96 o 3 5 2 1527.60 1361.29 83.04 o 4 5 2 6198.59 6079.65 217.57 o 5 5 2 484.11 489.93 72.69 o 6 5 2 1973.97 1927.33 120.41 o -5 6 2 672.58 696.23 81.61 o -4 6 2 195.46 91.50 63.85 o -3 6 2 1.61 -40.83 40.83 o -2 6 2 12.77 123.46 55.75 o -1 6 2 407.45 439.20 58.26 o 0 6 2 724.35 790.50 68.21 o 1 6 2 1279.78 1228.03 54.99 o 2 6 2 4112.80 4313.59 160.52 o 3 6 2 1526.83 1509.12 93.04 o 4 6 2 5169.83 5709.77 207.20 o 5 6 2 957.89 648.66 80.76 o -3 7 2 3521.06 3860.37 168.68 o -2 7 2 7905.14 8103.82 264.84 o -1 7 2 4115.44 4642.88 174.90 o 0 7 2 6640.05 6641.33 219.33 o 2 7 2 5546.06 6384.61 222.96 o 3 7 2 1969.32 2253.84 127.70 o -7 0 3 998.55 1147.20 111.11 o -5 0 3 14721.70 13893.95 497.12 o -3 0 3 47737.65 48306.75 1238.43 o -1 0 3 55810.66 58029.53 1038.65 o 1 0 3 21720.14 22552.24 582.79 o 3 0 3 55081.73 54878.43 1417.75 o 5 0 3 10468.10 10214.14 311.30 o 7 0 3 8859.05 8650.25 283.29 o -7 1 3 8584.30 9219.15 297.46 o -6 1 3 276.37 249.20 43.89 o -5 1 3 12510.81 12102.71 251.67 o -4 1 3 91.05 94.16 26.14 o -3 1 3 13389.88 12658.20 261.42 o -2 1 3 1837.73 1764.97 79.28 o -1 1 3 7184.35 7932.74 152.22 o 0 1 3 2742.21 3106.27 199.84 o 1 1 3 2177.33 2557.78 59.59 o 2 1 3 434.61 586.71 82.51 o 3 1 3 40.14 77.35 26.78 o 4 1 3 429.32 330.85 36.15 o 5 1 3 165.20 167.73 35.02 o 6 1 3 107.69 121.19 116.91 o 7 1 3 545.36 457.31 168.26 o -7 2 3 1769.28 1530.77 101.16 o -6 2 3 372.44 298.43 57.14 o -5 2 3 6635.84 6433.20 143.71 o -4 2 3 589.08 573.32 67.12 o -3 2 3 27398.96 28129.06 645.04 o -2 2 3 2303.51 2227.00 63.10 o -1 2 3 32147.88 32806.68 593.00 o 0 2 3 4770.81 5188.95 104.80 o 1 2 3 45303.64 43689.50 902.27 o 2 2 3 1365.09 1874.27 137.88 o 3 2 3 29973.59 29062.07 502.49 o 4 2 3 99.95 25.99 27.30 o 5 2 3 22808.85 22566.55 556.30 o 6 2 3 535.85 444.00 50.50 o 7 2 3 8343.88 8526.04 289.17 o -7 3 3 7538.03 7682.33 262.17 o -6 3 3 2533.97 2366.20 119.61 o -5 3 3 13343.18 14719.76 430.34 o -4 3 3 756.67 782.89 37.41 o -3 3 3 15682.68 15539.17 948.67 o -2 3 3 349.40 294.25 20.16 o -1 3 3 6044.45 6482.48 156.12 o 0 3 3 530.87 644.97 43.67 o 1 3 3 227.66 207.55 44.94 o 2 3 3 108.14 270.70 38.34 o 3 3 3 45.17 132.56 47.75 o 4 3 3 38.99 56.58 59.30 o 5 3 3 85.28 90.24 210.36 o 6 3 3 554.75 363.52 73.98 o 7 3 3 1277.28 1486.84 116.50 o -6 4 3 851.82 898.18 85.30 o -5 4 3 3347.13 3286.00 144.34 o -4 4 3 1246.09 1139.60 78.58 o -3 4 3 6810.99 6857.36 220.96 o -2 4 3 1072.22 1006.68 38.26 o -1 4 3 17198.90 18049.79 342.74 o 0 4 3 9708.14 10008.48 198.75 o 1 4 3 16701.08 16814.28 323.72 o 2 4 3 4384.09 4382.37 112.42 o 3 4 3 18481.14 19053.03 371.39 o 4 4 3 4037.98 4070.58 320.05 o 5 4 3 9683.15 9969.88 319.46 o 6 4 3 1595.88 1433.28 104.63 o -6 5 3 2900.25 2806.04 137.89 o -5 5 3 5405.81 5159.35 201.91 o -4 5 3 1194.04 1178.27 83.90 o -3 5 3 4488.89 4421.61 164.62 o -2 5 3 1327.05 1371.65 78.16 o -1 5 3 3816.97 3653.28 133.65 o 0 5 3 106.63 149.59 117.20 o 1 5 3 3226.35 3261.87 174.13 o 2 5 3 553.26 606.27 53.43 o 3 5 3 48.74 87.20 28.97 o 4 5 3 17.37 22.37 46.47 o 5 5 3 466.88 339.72 77.16 o -5 6 3 2499.55 2203.01 121.94 o -4 6 3 1308.08 1182.07 91.81 o -3 6 3 6403.93 5840.45 204.26 o -2 6 3 4991.70 5363.09 192.31 o -1 6 3 9375.86 9867.86 301.97 o 0 6 3 6504.83 6192.70 203.56 o 1 6 3 12862.16 12606.74 337.22 o 2 6 3 4027.44 4250.82 160.13 o 3 6 3 5910.39 6410.36 221.58 o 4 6 3 2823.30 3240.59 147.17 o -3 7 3 1828.71 1660.80 115.71 o -2 7 3 1242.40 1183.43 92.61 o -1 7 3 1397.76 1136.98 81.15 o 0 7 3 814.09 927.59 73.21 o 3 7 3 85.94 185.50 68.28 o -6 0 4 21989.82 22932.86 440.63 o -4 0 4 39441.63 36559.69 674.63 o -2 0 4 44999.27 48253.54 872.45 o 0 0 4 61671.28 65513.42 1846.19 o 2 0 4 18587.11 17340.10 465.60 o 4 0 4 11167.61 11138.96 328.50 o 6 0 4 514.16 458.25 66.61 o -7 1 4 112.67 126.47 63.21 o -6 1 4 511.68 479.64 40.91 o -5 1 4 10.78 3.44 21.34 o -4 1 4 53.55 115.95 18.70 o -3 1 4 351.78 307.01 38.03 o -2 1 4 1029.30 935.55 50.25 o -1 1 4 1208.21 1629.71 31.91 o 0 1 4 6854.76 7233.50 138.47 o 1 1 4 56.00 94.26 41.13 o 2 1 4 7301.55 7197.36 150.44 o 3 1 4 385.34 260.43 34.32 o 4 1 4 17656.07 17302.98 341.36 o 5 1 4 1367.41 1204.33 94.15 o 6 1 4 18412.13 18282.42 763.44 o 7 1 4 268.68 326.71 59.81 o -7 2 4 29.74 237.79 75.93 o -6 2 4 16190.72 15996.85 461.06 o -5 2 4 185.47 234.70 31.68 o -4 2 4 22008.92 21558.15 545.61 o -3 2 4 3719.49 3664.24 68.26 o -2 2 4 33451.20 32714.79 485.14 o -1 2 4 285.30 303.45 29.29 o 0 2 4 51279.43 52374.11 3130.56 o 1 2 4 18.59 -6.23 13.27 o 2 2 4 27871.19 26844.78 524.11 o 3 2 4 72.62 90.70 52.02 o 4 2 4 12217.68 11641.88 251.10 o 5 2 4 1067.90 987.55 54.72 o 6 2 4 3400.80 3179.63 103.26 o 7 2 4 253.94 288.45 78.73 o -7 3 4 107.80 187.35 63.59 o -6 3 4 988.32 966.26 82.84 o -5 3 4 20.19 199.01 55.65 o -4 3 4 25.95 63.68 34.93 o -3 3 4 986.84 868.56 56.66 o -2 3 4 5432.14 5751.55 117.75 o -1 3 4 32.40 35.99 24.84 o 0 3 4 25662.47 27033.17 1354.66 o 1 3 4 409.39 381.60 34.36 o 2 3 4 17005.31 17522.94 338.01 o 3 3 4 2946.16 2949.77 93.70 o 4 3 4 9141.32 8601.73 952.33 o 5 3 4 171.75 128.28 39.43 o 6 3 4 8626.22 8375.76 275.70 o 7 3 4 573.17 606.59 95.04 o -6 4 4 8638.67 8438.05 280.79 o -5 4 4 2511.54 2609.07 124.44 o -4 4 4 14734.57 13758.25 403.00 o -3 4 4 2180.04 2197.62 99.75 o -2 4 4 18214.70 16745.11 462.50 o -1 4 4 950.81 949.74 96.25 o 0 4 4 16011.88 16723.46 320.11 o 1 4 4 5222.92 5606.32 124.05 o 2 4 4 11590.28 12566.62 252.87 o 3 4 4 2858.67 2944.95 285.85 o 4 4 4 5989.51 6143.35 338.35 o 5 4 4 1010.28 910.57 86.50 o 6 4 4 1061.70 1051.00 92.16 o -6 5 4 96.45 129.52 58.46 o -5 5 4 37.80 -32.06 32.06 o -4 5 4 37.67 -8.73 37.83 o -3 5 4 622.19 535.51 61.67 o -2 5 4 1048.77 889.67 67.00 o -1 5 4 281.16 273.73 43.96 o 0 5 4 1627.59 1615.01 103.29 o 1 5 4 926.32 894.82 99.56 o 2 5 4 7588.96 7292.46 213.32 o 3 5 4 1060.90 1324.04 75.62 o 4 5 4 11296.08 11973.86 365.83 o 5 5 4 1013.48 1227.71 109.62 o -5 6 4 2343.48 2308.17 128.63 o -4 6 4 10570.59 10348.75 327.20 o -3 6 4 5170.80 5677.66 203.10 o -2 6 4 14187.28 14019.93 407.06 o -1 6 4 3580.81 4226.92 160.69 o 0 6 4 8217.71 7834.47 245.33 o 1 6 4 1750.92 2165.55 197.11 o 2 6 4 7085.52 7124.04 160.79 o 3 6 4 822.84 983.83 87.58 o 4 6 4 1684.00 1848.88 108.82 o -3 7 4 4.58 -16.44 58.54 o -2 7 4 264.97 215.67 62.49 o -1 7 4 235.65 349.41 60.69 o 0 7 4 1102.77 1097.03 85.36 o 3 7 4 1418.98 1647.84 102.13 o -7 0 5 6320.48 6067.45 202.44 o -5 0 5 9138.53 10355.46 515.00 o -3 0 5 3989.50 3746.31 85.79 o -1 0 5 58.79 354.91 27.49 o 1 0 5 1253.46 1474.97 59.74 o 3 0 5 8778.47 9189.84 271.61 o 5 0 5 2905.07 3070.05 136.31 o 7 0 5 2745.61 2658.45 139.67 o -7 1 5 3912.54 3760.04 108.50 o -6 1 5 589.23 528.13 42.52 o -5 1 5 11308.73 11406.66 189.16 o -4 1 5 4.85 49.76 22.35 o -3 1 5 30125.38 30056.86 489.85 o -2 1 5 17.34 49.88 9.03 o -1 1 5 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