# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 717.07 _exptl_crystal_F_000 2112.00 _reflns_d_resolution_high 0.7509 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 20.9203 _cell_length_b 21.2946 _cell_length_c 8.1553 _cell_angle_alpha 90.000 _cell_angle_beta 104.149 _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 514194.94 508152.78 9317.77 o 4 0 0 100088.91 102228.13 2102.36 o 6 0 0 49333.53 48706.79 908.09 o 8 0 0 18055.21 15518.21 368.70 o 10 0 0 84580.07 81481.93 1927.25 o 12 0 0 157615.13 159546.84 3694.88 o 14 0 0 116112.52 119421.60 3116.43 o 16 0 0 73667.59 73880.36 2345.84 o 18 0 0 64450.62 63187.76 1638.97 o 20 0 0 55761.63 57703.63 2414.71 o 22 0 0 28252.62 27575.45 1179.31 o 24 0 0 19631.75 19704.01 1612.86 o 26 0 0 11662.92 12264.43 1438.00 o 3 1 0 6822.17 7664.95 370.29 o 5 1 0 905.46 1023.04 78.80 o 7 1 0 218.86 135.10 51.63 o 9 1 0 90.38 150.31 58.70 o 11 1 0 6472.39 7122.13 195.28 o 13 1 0 580.49 239.82 180.33 o 15 1 0 132.10 34.63 186.68 o 17 1 0 8.91 31.66 164.56 o 19 1 0 615.56 318.90 180.29 o 21 1 0 668.89 301.61 205.99 o 23 1 0 57.97 128.78 305.62 o 25 1 0 101.97 -37.28 308.00 o 0 2 0 373793.19 334527.84 19113.11 o 2 2 0 178970.36 176429.39 1653.97 o 4 2 0 352044.66 349030.53 2861.45 o 6 2 0 59858.00 59247.59 623.67 o 8 2 0 68136.74 64810.27 699.27 o 10 2 0 134948.45 136878.91 1318.61 o 12 2 0 80654.29 83880.34 2082.99 o 14 2 0 86846.24 85260.78 1444.59 o 16 2 0 71241.95 69450.30 1339.88 o 18 2 0 61457.87 58529.24 1269.11 o 20 2 0 44385.07 41948.00 973.33 o 22 2 0 18257.39 18312.28 1057.56 o 24 2 0 15943.82 17461.03 1093.56 o 26 2 0 10933.18 11131.89 978.29 o 1 3 0 3863.83 4238.73 154.17 o 3 3 0 55.30 117.24 49.39 o 5 3 0 36.38 48.82 54.23 o 7 3 0 464.47 559.90 75.12 o 9 3 0 3.82 -46.20 62.67 o 11 3 0 723.54 710.04 106.89 o 13 3 0 188.59 212.46 144.96 o 15 3 0 46.16 67.17 334.61 o 17 3 0 1742.86 2237.86 388.11 o 19 3 0 383.49 425.11 353.24 o 21 3 0 160.56 337.43 205.07 o 23 3 0 29.30 37.79 840.49 o 25 3 0 3.54 22.04 408.68 o 0 4 0 123122.48 121195.98 1818.27 o 2 4 0 30967.60 31563.56 606.13 o 4 4 0 77624.62 77960.65 888.13 o 6 4 0 69420.36 68121.10 825.47 o 8 4 0 30843.06 30388.55 449.03 o 10 4 0 36830.13 36297.13 522.51 o 12 4 0 22967.67 22618.14 833.53 o 14 4 0 53390.04 51408.09 1057.01 o 16 4 0 37010.20 36853.30 982.32 o 18 4 0 34835.31 36115.03 1280.36 o 20 4 0 8006.37 7898.14 865.40 o 22 4 0 5465.87 5575.81 532.18 o 24 4 0 7194.35 8232.35 880.64 o 26 4 0 2970.75 1929.02 783.81 o 1 5 0 11642.31 11963.20 291.02 o 3 5 0 885.71 783.37 98.46 o 5 5 0 3018.97 2808.27 140.27 o 7 5 0 38.17 24.25 70.97 o 9 5 0 20.55 -66.05 66.05 o 11 5 0 5240.16 5296.02 212.06 o 13 5 0 2178.41 2416.62 266.86 o 15 5 0 918.35 573.12 201.56 o 17 5 0 6.25 -154.84 154.84 o 19 5 0 116.53 124.87 201.30 o 21 5 0 107.52 238.66 234.70 o 23 5 0 225.97 71.99 307.36 o 25 5 0 35.24 458.80 487.97 o 0 6 0 12605.10 11966.55 444.87 o 2 6 0 5370.73 5586.01 182.96 o 4 6 0 7035.01 7065.43 232.72 o 6 6 0 15281.38 15434.33 358.24 o 8 6 0 1085.24 1381.41 143.95 o 10 6 0 1537.14 1535.82 137.56 o 12 6 0 397.72 454.42 109.09 o 14 6 0 6335.83 6820.56 406.99 o 16 6 0 8.05 18.19 161.58 o 18 6 0 1885.06 2139.38 353.46 o 20 6 0 14.04 133.26 208.63 o 22 6 0 136.09 269.77 577.44 o 24 6 0 317.76 664.03 473.23 o 26 6 0 377.34 182.48 602.85 o 1 7 0 1977.66 1905.69 169.85 o 3 7 0 168.23 162.61 85.13 o 5 7 0 6034.25 5995.12 237.92 o 7 7 0 0.96 5.28 81.32 o 9 7 0 25.41 -4.62 80.68 o 11 7 0 9.09 12.57 86.05 o 13 7 0 164.88 199.62 129.04 o 15 7 0 972.15 718.74 204.20 o 17 7 0 744.05 829.01 233.18 o 19 7 0 170.45 302.04 217.53 o 21 7 0 88.49 126.98 232.86 o 23 7 0 2.55 -29.99 454.43 o 25 7 0 200.05 378.81 381.30 o 0 8 0 5619.02 5613.29 1005.43 o 2 8 0 16660.77 16668.73 566.91 o 4 8 0 39769.10 41291.21 667.10 o 6 8 0 38390.98 40683.42 678.15 o 8 8 0 14870.52 14850.25 399.25 o 10 8 0 25607.73 25022.32 492.66 o 12 8 0 25433.89 26614.21 527.37 o 14 8 0 2910.94 2465.47 441.30 o 16 8 0 12127.20 12178.07 569.88 o 18 8 0 8028.95 8036.35 517.47 o 20 8 0 3660.69 3798.25 507.79 o 22 8 0 2896.47 2538.25 489.24 o 24 8 0 3763.65 1848.71 705.02 o 1 9 0 5626.58 5629.17 364.12 o 3 9 0 504.27 513.27 154.28 o 5 9 0 564.28 859.05 137.92 o 7 9 0 2209.03 3106.54 235.07 o 9 9 0 820.68 841.15 145.59 o 11 9 0 2962.74 3078.47 215.54 o 13 9 0 568.91 471.02 156.65 o 15 9 0 15793.96 16330.52 691.74 o 17 9 0 605.35 468.44 227.02 o 19 9 0 51.03 155.16 226.25 o 21 9 0 23.30 -110.85 505.26 o 23 9 0 119.05 275.77 344.45 o 25 9 0 133.54 627.25 633.86 o 0 10 0 53652.40 54453.42 1286.22 o 2 10 0 68181.47 68250.43 1054.58 o 4 10 0 20138.73 16360.87 583.35 o 6 10 0 82803.49 82711.94 1149.90 o 8 10 0 121945.01 122824.66 1548.18 o 10 10 0 72639.60 73336.60 1104.59 o 12 10 0 73458.92 72948.91 1018.18 o 14 10 0 74295.30 74310.09 1707.57 o 16 10 0 30006.71 31096.55 900.64 o 18 10 0 22398.32 23226.34 818.65 o 20 10 0 22307.08 24651.13 891.79 o 22 10 0 10444.86 10733.77 835.59 o 1 11 0 9559.61 10555.42 411.18 o 3 11 0 2615.33 2642.43 231.87 o 5 11 0 5265.24 5533.33 293.66 o 7 11 0 5571.23 5790.07 357.74 o 9 11 0 10580.82 11172.63 453.34 o 11 11 0 10025.16 10551.37 408.95 o 13 11 0 924.80 1064.35 202.31 o 15 11 0 90.77 404.01 194.29 o 17 11 0 597.26 665.44 237.13 o 19 11 0 3332.93 3765.50 440.52 o 21 11 0 1789.45 824.98 537.28 o 23 11 0 827.54 1510.18 629.28 o 0 12 0 106254.20 106433.98 4134.31 o 2 12 0 123496.20 123177.70 3530.61 o 4 12 0 112427.17 109251.81 1795.76 o 6 12 0 138109.33 136441.73 2019.22 o 8 12 0 71684.28 70170.61 1103.00 o 10 12 0 86145.90 83792.12 1262.29 o 12 12 0 89046.55 89738.74 1347.63 o 14 12 0 56023.73 56834.12 1240.42 o 16 12 0 38318.25 40286.05 1069.30 o 18 12 0 41746.36 42968.95 1575.24 o 20 12 0 16378.06 15094.05 938.82 o 22 12 0 14915.54 16024.88 1471.04 o 1 13 0 12184.13 11821.00 479.83 o 3 13 0 7622.20 7380.29 658.84 o 5 13 0 6803.82 7312.05 340.43 o 7 13 0 6406.82 6530.89 339.11 o 9 13 0 5768.70 6190.60 342.28 o 11 13 0 4416.06 5496.14 343.00 o 13 13 0 2091.83 2332.70 301.35 o 15 13 0 4009.33 4129.48 505.60 o 17 13 0 3003.69 3306.18 526.10 o 19 13 0 4099.54 3940.39 714.68 o 21 13 0 589.15 751.79 544.40 o 23 13 0 908.74 575.40 556.60 o 0 14 0 143279.58 139980.63 2703.82 o 2 14 0 137430.23 138936.64 1902.14 o 4 14 0 90287.32 90056.79 1756.90 o 6 14 0 70500.39 69372.70 1132.05 o 8 14 0 52472.75 51368.38 961.64 o 10 14 0 57422.32 57965.35 1052.43 o 12 14 0 44922.57 45549.66 1117.95 o 14 14 0 40929.63 42166.48 1807.03 o 16 14 0 41042.09 43574.73 1466.83 o 18 14 0 31429.85 32805.29 1308.43 o 20 14 0 18250.46 20750.10 1558.98 o 22 14 0 14804.89 15669.57 1500.52 o 1 15 0 1229.73 1273.33 216.12 o 3 15 0 5295.96 5336.14 372.11 o 5 15 0 8689.00 7953.52 669.60 o 7 15 0 10040.73 9739.27 851.46 o 9 15 0 4572.67 5083.31 601.98 o 11 15 0 2934.52 3283.18 577.11 o 13 15 0 3828.39 3716.77 568.80 o 15 15 0 3338.04 2630.20 464.62 o 17 15 0 1674.89 1616.28 428.00 o 19 15 0 2898.53 2423.79 502.24 o 21 15 0 888.27 656.73 567.78 o 0 16 0 82541.16 84716.23 2032.32 o 2 16 0 53690.46 55137.52 2076.09 o 4 16 0 33793.56 34552.70 1388.00 o 6 16 0 22496.82 24156.49 841.32 o 8 16 0 18451.43 17994.96 1093.95 o 10 16 0 25849.89 27251.65 913.74 o 12 16 0 31246.91 34077.55 1013.35 o 14 16 0 21716.88 21492.96 1029.50 o 16 16 0 17048.02 18852.26 991.26 o 18 16 0 10536.42 12278.83 1022.71 o 20 16 0 12530.68 13773.59 1416.14 o 22 16 0 6204.41 5968.54 1032.88 o 1 17 0 4089.34 3531.55 341.94 o 3 17 0 1789.08 1493.94 282.10 o 5 17 0 2268.61 2152.40 466.95 o 7 17 0 1786.64 1871.10 331.44 o 9 17 0 480.19 23.11 204.86 o 11 17 0 953.36 1067.46 285.59 o 13 17 0 810.54 645.56 499.92 o 15 17 0 1753.30 1783.94 470.45 o 17 17 0 2061.08 2253.11 496.67 o 19 17 0 800.56 575.66 410.21 o 21 17 0 147.75 198.75 485.94 o 0 18 0 26611.59 26491.01 1299.74 o 2 18 0 3657.08 3781.54 451.80 o 4 18 0 1132.44 967.04 293.16 o 6 18 0 3093.48 3768.67 533.89 o 8 18 0 1977.67 2552.83 388.96 o 10 18 0 2622.43 3134.29 421.90 o 12 18 0 6408.20 7160.19 690.43 o 14 18 0 2772.04 2247.22 683.67 o 16 18 0 3283.68 3357.57 578.70 o 18 18 0 933.04 726.02 411.06 o 20 18 0 1507.89 1101.50 577.44 o 1 19 0 40.45 87.89 187.54 o 3 19 0 944.52 456.36 211.38 o 5 19 0 7.98 -2.80 212.27 o 7 19 0 1.36 63.50 235.53 o 9 19 0 186.78 184.44 231.73 o 11 19 0 3354.97 2793.27 434.46 o 13 19 0 162.80 157.96 375.38 o 15 19 0 124.71 206.14 331.16 o 17 19 0 56.57 223.43 367.01 o 19 19 0 106.17 50.83 453.92 o 0 20 0 32464.48 34424.44 2902.43 o 2 20 0 10580.87 10714.76 681.81 o 4 20 0 376.46 446.86 266.94 o 6 20 0 1061.15 1162.52 324.12 o 8 20 0 39.03 70.68 250.35 o 10 20 0 28.81 162.54 271.47 o 12 20 0 1071.05 579.47 388.73 o 14 20 0 1371.89 668.93 568.80 o 16 20 0 652.27 514.55 610.98 o 18 20 0 1476.73 1473.62 673.25 o 1 21 0 207.29 124.31 219.29 o 3 21 0 2415.57 2211.37 608.46 o 5 21 0 2134.97 1802.15 383.69 o 7 21 0 905.50 625.57 307.18 o 9 21 0 535.57 796.61 307.61 o 11 21 0 99.43 -64.35 347.14 o 13 21 0 1165.87 977.14 459.76 o 15 21 0 977.69 2377.86 809.73 o 17 21 0 1648.83 1039.91 430.36 o 0 22 0 25594.27 25764.08 1820.25 o 2 22 0 20489.19 20239.25 810.81 o 4 22 0 14948.96 15966.23 858.92 o 6 22 0 8889.17 9593.68 1109.82 o 8 22 0 7404.14 8990.73 960.58 o 10 22 0 10339.93 11069.25 775.10 o 12 22 0 10657.78 11359.53 976.71 o 14 22 0 9338.08 12095.67 1440.54 o 16 22 0 9601.78 8558.38 881.46 o 1 23 0 4866.24 5234.89 501.67 o 3 23 0 4995.71 5678.26 608.93 o 5 23 0 4176.45 3622.98 519.24 o 7 23 0 3560.52 3752.18 513.17 o 9 23 0 3446.25 3731.77 540.17 o 11 23 0 1556.02 1735.95 430.22 o 13 23 0 2866.08 1495.99 517.38 o 15 23 0 3265.89 3830.09 970.36 o 0 24 0 33640.07 36247.91 1553.54 o 2 24 0 24166.62 23832.93 1680.70 o 4 24 0 21327.26 24075.81 1075.43 o 6 24 0 15998.55 18446.84 1413.84 o 8 24 0 13423.54 13324.16 862.43 o 10 24 0 17771.54 18814.99 1152.08 o 12 24 0 19344.65 19889.12 1239.74 o 14 24 0 15894.18 13919.98 1556.44 o 1 25 0 10629.87 10299.80 799.87 o 3 25 0 6579.41 7341.19 851.67 o 5 25 0 6350.14 7370.42 717.91 o 7 25 0 3678.26 3332.55 542.20 o 9 25 0 3776.16 3933.11 546.50 o 11 25 0 6111.60 5432.07 753.00 o 0 26 0 27330.16 27089.14 1409.98 o 2 26 0 21162.72 20666.66 1064.30 o 4 26 0 17087.99 16552.33 1181.18 o 6 26 0 16370.27 18374.75 1017.38 o 8 26 0 16290.35 15990.85 962.14 o 10 26 0 17066.96 19146.47 1281.35 o 1 27 0 8232.07 8240.43 856.45 o 3 27 0 4311.71 5284.39 647.68 o 5 27 0 2732.16 1597.10 777.20 o -25 1 1 257.73 373.44 370.91 o -23 1 1 654.48 395.29 339.45 o -21 1 1 19.16 408.24 288.71 o -19 1 1 42.02 194.35 163.44 o -17 1 1 595.67 571.16 172.59 o -15 1 1 390.48 392.89 148.43 o -13 1 1 2740.98 3111.67 162.06 o -11 1 1 3666.54 4087.17 158.55 o -9 1 1 1495.64 1409.93 99.65 o -7 1 1 11330.07 11821.02 211.27 o -5 1 1 23232.88 25036.24 294.11 o -3 1 1 9795.97 10520.39 201.79 o -1 1 1 1360.00 1198.76 49.33 o 1 1 1 192.92 49.09 59.44 o 3 1 1 8621.85 9114.55 213.06 o 5 1 1 21969.69 22839.53 475.35 o 7 1 1 1348.63 1537.15 400.04 o 9 1 1 1908.32 2467.74 514.15 o 11 1 1 11035.43 12089.54 666.90 o 13 1 1 564.99 617.47 690.53 o 15 1 1 0.56 -157.52 187.82 o 17 1 1 1936.25 1768.91 533.47 o 19 1 1 3.40 -138.49 274.18 o 21 1 1 27.43 -221.18 223.76 o 23 1 1 506.71 961.13 278.75 o 25 1 1 187.98 70.51 348.86 o -26 2 1 5394.12 5303.59 740.28 o -24 2 1 9447.36 8087.29 1464.18 o -22 2 1 12963.21 12613.03 891.74 o -20 2 1 9683.35 9591.07 1084.98 o -18 2 1 10334.42 9900.05 450.22 o -16 2 1 6526.71 6778.79 360.31 o -14 2 1 21175.38 22010.37 807.19 o -12 2 1 38705.32 38777.84 553.10 o -10 2 1 104621.57 108808.05 1106.48 o -8 2 1 65584.88 66285.51 721.93 o -6 2 1 27134.63 26826.80 358.16 o -4 2 1 68979.63 71675.77 783.59 o -2 2 1 39558.27 40862.50 389.27 o 0 2 1 454.34 659.41 70.80 o 2 2 1 108921.47 110982.09 1127.56 o 4 2 1 58023.35 60577.46 697.05 o 6 2 1 32118.78 31239.47 468.12 o 8 2 1 87886.66 86597.28 1157.46 o 10 2 1 34774.34 33966.24 925.67 o 12 2 1 7479.50 6067.54 702.48 o 14 2 1 9811.22 9996.78 604.72 o 16 2 1 11623.87 12982.22 1567.11 o 18 2 1 16804.07 16078.35 1151.46 o 20 2 1 10161.40 9570.93 597.14 o 22 2 1 10039.18 10024.08 962.61 o 24 2 1 6374.98 6080.84 512.10 o -25 3 1 164.48 587.30 373.15 o -23 3 1 7.15 218.42 357.85 o -21 3 1 352.78 544.77 303.60 o -19 3 1 312.60 431.65 209.46 o -17 3 1 661.87 706.90 195.25 o -15 3 1 2135.16 2779.25 276.02 o -13 3 1 58.09 181.01 87.38 o -11 3 1 479.41 671.91 98.97 o -9 3 1 1565.24 1722.76 129.56 o -7 3 1 1703.43 1813.23 115.93 o -5 3 1 4260.93 4877.59 212.22 o -3 3 1 920.48 889.95 71.14 o -1 3 1 1556.86 1585.08 106.46 o 1 3 1 4874.22 4735.34 174.07 o 3 3 1 22159.10 22571.05 373.52 o 5 3 1 8415.50 8316.71 216.92 o 7 3 1 2356.66 2451.39 123.87 o 9 3 1 533.00 626.92 137.12 o 11 3 1 57.31 16.22 147.66 o 13 3 1 6.43 157.09 195.65 o 15 3 1 22.40 61.37 152.15 o 17 3 1 611.44 541.62 208.03 o 19 3 1 1.24 34.00 200.24 o 21 3 1 130.33 -217.79 217.79 o 23 3 1 1036.83 889.33 309.18 o 25 3 1 254.31 680.11 437.65 o -26 4 1 17032.83 16548.50 1145.84 o -24 4 1 24173.66 25664.91 1259.02 o -22 4 1 36903.93 36327.67 1409.04 o -20 4 1 30322.11 30015.82 938.95 o -18 4 1 23484.61 25335.22 944.61 o -16 4 1 20434.86 20818.31 656.00 o -14 4 1 74561.06 73912.62 1275.88 o -12 4 1 103055.73 101918.52 1117.92 o -10 4 1 125822.94 125555.98 1274.84 o -8 4 1 151835.70 153168.61 1456.22 o -6 4 1 150329.17 150256.59 1562.26 o -4 4 1 129578.25 131403.69 1224.46 o -2 4 1 324474.00 314910.16 2642.35 o 0 4 1 183634.06 185120.56 2129.69 o 2 4 1 80901.80 80602.19 1130.08 o 4 4 1 132632.41 132534.16 1419.60 o 6 4 1 158268.61 153862.28 2024.21 o 8 4 1 145766.23 141843.53 1533.94 o 10 4 1 100981.27 97524.77 1133.93 o 12 4 1 52975.97 53372.98 1242.24 o 14 4 1 30986.91 31895.46 836.84 o 16 4 1 33802.38 31359.69 882.06 o 18 4 1 40630.74 41315.82 1095.55 o 20 4 1 26246.73 28433.21 944.35 o 22 4 1 27659.99 27469.25 992.18 o 24 4 1 14086.75 13072.91 954.54 o -25 5 1 14.00 -216.03 344.55 o -23 5 1 546.16 -173.43 323.68 o -21 5 1 5.52 -54.90 278.10 o -19 5 1 1834.31 2050.43 311.62 o -17 5 1 4570.63 4677.57 536.06 o -15 5 1 9361.97 9626.50 452.24 o -13 5 1 2489.83 2668.44 177.78 o -11 5 1 1711.51 1847.44 192.37 o -9 5 1 6911.94 7927.22 238.30 o -7 5 1 9455.51 10682.64 286.47 o -5 5 1 5465.25 6803.13 219.15 o -3 5 1 179.82 80.11 64.78 o -1 5 1 4786.00 5284.42 196.82 o 1 5 1 17634.05 18527.62 515.96 o 3 5 1 11846.52 11518.07 258.62 o 5 5 1 31321.30 31961.04 635.91 o 7 5 1 22906.17 22735.16 394.53 o 9 5 1 2583.08 2660.94 153.38 o 11 5 1 148.25 150.64 97.89 o 13 5 1 32.27 -32.02 136.85 o 15 5 1 128.15 340.98 185.44 o 17 5 1 1225.75 1538.64 328.99 o 19 5 1 2009.72 1881.52 341.55 o 21 5 1 345.73 270.13 287.61 o 23 5 1 264.68 -142.62 262.13 o 25 5 1 79.83 136.23 479.84 o -26 6 1 23272.07 24321.46 1888.36 o -24 6 1 23218.23 24936.64 1253.38 o -22 6 1 48227.92 50096.36 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