# # 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 751.05 _exptl_crystal_F_000 3320.00 _reflns_d_resolution_high 0.8107 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 23.7637 _cell_length_b 14.2957 _cell_length_c 19.8038 _cell_angle_alpha 90.000 _cell_angle_beta 91.769 _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 4 0 0 355058.34 337574.09 1727.81 o 6 0 0 11721.22 13272.26 345.33 o 8 0 0 564070.81 535770.75 1713.76 o 10 0 0 28107.73 28605.95 605.20 o 12 0 0 93631.75 85302.79 244.66 o 14 0 0 57155.34 53473.00 853.37 o 16 0 0 38117.70 36056.82 1809.75 o 18 0 0 37784.14 38175.61 1485.49 o 20 0 0 2617.08 2781.35 395.66 o 22 0 0 35206.43 32457.22 1736.00 o 24 0 0 4807.85 4047.93 416.73 o 26 0 0 15043.58 17178.55 1584.99 o 28 0 0 831.18 1101.53 553.69 o 3 1 0 103483.52 115864.97 1047.33 o 5 1 0 51272.48 52700.83 849.44 o 7 1 0 277564.28 269573.25 1156.64 o 9 1 0 48584.12 45835.70 1571.53 o 11 1 0 80376.84 80106.50 731.04 o 13 1 0 13826.32 16823.33 705.21 o 15 1 0 79988.47 86193.64 2805.93 o 17 1 0 88.89 301.42 218.32 o 19 1 0 60856.12 56837.71 921.26 o 21 1 0 2295.12 2333.15 278.12 o 23 1 0 30650.76 29561.53 578.77 o 25 1 0 4701.83 4115.90 505.70 o 27 1 0 8239.37 10322.16 909.56 o 29 1 0 3259.31 3495.09 1017.38 o 0 2 0 278948.50 260499.47 983.30 o 2 2 0 1733.06 2068.57 306.12 o 4 2 0 406468.25 377967.88 3166.75 o 6 2 0 75771.88 81828.68 3056.62 o 8 2 0 154451.53 148910.72 1220.67 o 10 2 0 15729.00 15667.76 1089.83 o 12 2 0 96497.02 91899.73 7511.15 o 14 2 0 79675.36 84474.93 896.41 o 16 2 0 21846.38 21000.25 1607.23 o 18 2 0 38656.04 37924.87 611.41 o 20 2 0 21459.68 20868.63 1677.47 o 22 2 0 20360.58 22033.29 636.00 o 24 2 0 2791.46 4132.46 945.61 o 26 2 0 12599.65 11808.69 770.48 o 28 2 0 939.02 1087.33 922.78 o 1 3 0 103656.68 101609.63 3901.72 o 3 3 0 148629.20 141433.31 422.91 o 5 3 0 16511.13 17699.79 491.44 o 7 3 0 129214.72 123658.68 2618.06 o 9 3 0 25484.51 25115.56 553.08 o 11 3 0 172312.13 163329.70 3081.02 o 13 3 0 281.07 1203.61 243.02 o 15 3 0 98887.40 105892.41 913.61 o 17 3 0 4152.64 4937.08 589.38 o 19 3 0 53810.53 49550.21 718.16 o 21 3 0 3853.82 3777.17 200.76 o 23 3 0 19365.58 17628.45 1437.14 o 25 3 0 3063.97 3072.34 510.46 o 27 3 0 7254.40 7855.64 977.89 o 0 4 0 7814.53 7534.05 468.95 o 2 4 0 21029.55 23625.04 379.12 o 4 4 0 49791.19 49189.03 387.58 o 6 4 0 2978.61 3435.49 249.33 o 8 4 0 55997.53 53841.16 927.60 o 10 4 0 114512.53 110226.86 2547.36 o 12 4 0 77259.63 76436.86 1327.64 o 14 4 0 24411.94 24994.81 557.58 o 16 4 0 11116.95 11801.19 1153.23 o 18 4 0 15603.48 16123.66 686.79 o 20 4 0 16894.15 17813.47 603.32 o 22 4 0 12771.04 13100.58 868.48 o 24 4 0 1557.49 2159.88 488.52 o 26 4 0 8865.79 9569.81 560.62 o 28 4 0 239.29 669.58 665.19 o 1 5 0 87953.80 89895.19 504.23 o 3 5 0 33666.35 36033.82 633.53 o 5 5 0 103417.15 102535.19 2759.22 o 7 5 0 35578.51 36027.45 1018.55 o 9 5 0 26510.50 26318.30 934.78 o 11 5 0 47388.72 46886.86 733.70 o 13 5 0 7866.62 8419.69 325.56 o 15 5 0 34061.64 31185.57 270.12 o 17 5 0 647.52 588.52 602.27 o 19 5 0 42484.29 38093.80 664.44 o 21 5 0 1597.79 2287.39 544.95 o 23 5 0 13537.53 12478.61 623.16 o 25 5 0 2105.86 3018.91 869.34 o 27 5 0 7293.41 6958.43 887.67 o 0 6 0 198368.69 189008.72 1721.37 o 2 6 0 4153.33 4629.17 410.37 o 4 6 0 102605.23 96584.63 2701.16 o 6 6 0 6921.71 8140.46 853.22 o 8 6 0 81431.04 80340.66 942.79 o 10 6 0 3463.86 3270.15 143.45 o 12 6 0 48734.96 45220.34 320.33 o 14 6 0 13983.73 14505.54 1001.76 o 16 6 0 3956.86 3916.80 167.94 o 18 6 0 8589.02 13053.68 904.76 o 20 6 0 4823.66 5733.59 745.55 o 22 6 0 9823.46 10731.60 655.52 o 24 6 0 1638.00 2480.30 854.75 o 26 6 0 6769.21 6007.16 86.63 o 1 7 0 54572.95 52268.39 6466.18 o 3 7 0 28588.84 26719.56 1304.45 o 5 7 0 65507.50 61959.75 662.71 o 7 7 0 56716.11 53047.50 579.62 o 9 7 0 5990.98 6448.88 537.11 o 11 7 0 46341.47 43799.17 623.80 o 13 7 0 1947.70 2426.35 461.13 o 15 7 0 21897.72 21481.17 1060.55 o 17 7 0 236.87 649.88 687.35 o 19 7 0 22215.81 21296.39 646.27 o 21 7 0 16.26 171.20 539.27 o 23 7 0 10436.22 9601.06 1981.38 o 25 7 0 1684.32 2308.77 289.85 o 0 8 0 39035.56 34681.13 555.45 o 2 8 0 956.32 1569.83 579.64 o 4 8 0 41307.15 39526.82 992.33 o 6 8 0 7530.50 9063.71 901.41 o 8 8 0 51648.07 45362.26 1207.64 o 10 8 0 1371.03 1248.97 218.40 o 12 8 0 23112.90 23456.93 634.32 o 14 8 0 10550.69 11289.24 481.15 o 16 8 0 9695.12 9237.64 1109.11 o 18 8 0 19381.97 19408.05 769.76 o 20 8 0 6405.59 6188.58 157.67 o 22 8 0 7571.55 6867.16 574.90 o 24 8 0 2424.43 2547.12 373.42 o 26 8 0 6055.69 5199.75 842.76 o 1 9 0 21973.29 19922.34 373.10 o 3 9 0 28483.48 26761.67 849.03 o 5 9 0 3539.49 3511.74 329.61 o 7 9 0 44032.67 42721.78 523.95 o 9 9 0 535.19 832.99 210.16 o 11 9 0 57014.51 52713.28 816.93 o 13 9 0 491.16 860.42 469.87 o 15 9 0 21465.01 20410.55 696.81 o 17 9 0 148.81 212.30 72.99 o 19 9 0 14967.02 14486.97 645.38 o 21 9 0 179.32 266.27 855.79 o 23 9 0 5077.69 5294.47 425.76 o 25 9 0 344.23 483.47 290.01 o 0 10 0 38126.77 35904.36 1154.88 o 2 10 0 1322.23 1637.34 156.72 o 4 10 0 40315.58 41637.89 660.87 o 6 10 0 10280.86 12940.90 749.48 o 8 10 0 13319.11 12969.70 829.59 o 10 10 0 20850.36 20693.66 472.95 o 12 10 0 31867.71 29038.05 650.68 o 14 10 0 6983.73 6394.53 363.70 o 16 10 0 12375.85 15495.73 962.47 o 18 10 0 8899.80 11804.75 662.06 o 20 10 0 4624.11 4292.91 678.12 o 22 10 0 4362.78 4939.21 1309.97 o 24 10 0 1911.08 2254.14 278.24 o 1 11 0 11934.27 13058.26 1239.84 o 3 11 0 21695.78 19714.10 1741.14 o 5 11 0 4659.23 4453.92 294.84 o 7 11 0 28140.46 28730.29 701.58 o 9 11 0 2580.96 2315.28 266.11 o 11 11 0 15506.84 15305.88 434.77 o 13 11 0 1908.93 2761.12 588.69 o 15 11 0 15857.62 14859.60 1205.46 o 17 11 0 569.93 901.00 485.40 o 19 11 0 9451.76 10584.99 684.99 o 21 11 0 230.05 292.73 337.78 o 0 12 0 16488.23 18762.42 1194.99 o 2 12 0 2.67 3.32 27.64 o 4 12 0 24464.77 22187.81 597.84 o 6 12 0 1193.41 2653.36 558.09 o 8 12 0 20668.53 19563.35 538.75 o 10 12 0 1539.01 1802.25 143.97 o 12 12 0 6612.71 10852.18 811.37 o 14 12 0 2082.42 3131.46 475.19 o 16 12 0 5318.33 4838.31 172.39 o 18 12 0 4547.01 5646.42 856.68 o 20 12 0 2106.45 1994.47 525.95 o 1 13 0 9798.60 13142.08 914.82 o 3 13 0 10183.34 12675.81 1288.30 o 5 13 0 4329.17 4158.74 198.01 o 7 13 0 13193.70 14791.03 1237.08 o 9 13 0 1537.42 1670.19 223.55 o 11 13 0 13841.42 12907.43 327.69 o 13 13 0 404.16 686.51 908.54 o 15 13 0 6203.74 7332.57 644.79 o 17 13 0 725.90 693.87 319.85 o 19 13 0 5257.65 5366.05 490.63 o 0 14 0 9971.93 12813.39 1122.61 o 2 14 0 554.96 648.98 1378.02 o 4 14 0 6479.65 8930.92 603.22 o 6 14 0 249.82 349.41 148.08 o 8 14 0 6266.77 5363.81 162.71 o 10 14 0 1604.17 2718.14 582.91 o 12 14 0 3312.44 2783.75 856.88 o 14 14 0 1550.13 2272.70 629.72 o 16 14 0 2040.45 3107.16 550.87 o 1 15 0 1676.16 1505.76 215.98 o 3 15 0 3158.48 4175.57 930.83 o 5 15 0 2548.08 2745.66 1006.30 o 7 15 0 7304.45 10993.98 1152.51 o 9 15 0 150.24 459.54 565.38 o 11 15 0 5493.53 5099.46 288.75 o 13 15 0 371.60 472.23 1041.24 o 15 15 0 3754.13 3624.72 241.13 o 0 16 0 6583.14 6160.87 128.77 o 2 16 0 376.83 622.83 644.89 o 4 16 0 6386.92 7442.94 1326.19 o 6 16 0 1710.16 1843.82 665.75 o 8 16 0 3399.86 3783.56 974.89 o 10 16 0 3091.87 4532.31 1121.98 o 12 16 0 3635.91 4697.12 981.33 o 1 17 0 2055.58 2509.67 448.94 o 3 17 0 2632.53 3070.75 404.61 o 5 17 0 822.43 1212.10 1028.31 o 7 17 0 3678.94 4599.90 1227.28 o -29 1 1 20.13 439.07 1249.06 o -27 1 1 174.28 205.72 263.97 o -25 1 1 2.63 0.00 1239.71 o -23 1 1 34.08 177.22 519.21 o -21 1 1 298.84 375.15 217.76 o -19 1 1 185.61 706.38 484.68 o -17 1 1 2922.02 3186.07 223.39 o -15 1 1 559.57 740.36 217.73 o -13 1 1 1120.07 2246.96 754.35 o -11 1 1 1841.43 2313.77 598.18 o -9 1 1 3388.64 4335.19 1156.21 o -7 1 1 5587.64 5637.48 965.74 o -5 1 1 1721.59 3552.53 1310.12 o -3 1 1 38672.22 37510.84 330.06 o 3 1 1 28787.69 29632.54 407.76 o 5 1 1 167.49 221.33 52.21 o 7 1 1 51218.17 52119.11 721.91 o 9 1 1 126.79 598.10 738.96 o 11 1 1 10.11 173.80 239.20 o 13 1 1 3339.21 4966.95 910.43 o 15 1 1 10299.52 9904.48 1049.44 o 17 1 1 1080.24 1280.68 228.90 o 19 1 1 3305.02 4508.83 878.03 o 21 1 1 2357.30 3296.39 565.02 o 23 1 1 150.37 746.17 1278.79 o 25 1 1 82.75 500.40 443.06 o 27 1 1 0.14 12.89 163.22 o 29 1 1 207.14 413.45 280.81 o -28 2 1 2.52 326.40 1007.88 o -26 2 1 1.62 125.25 973.03 o -24 2 1 202.77 251.91 554.12 o -22 2 1 2470.41 2303.64 395.08 o -20 2 1 424.23 817.27 950.41 o -18 2 1 774.72 1294.11 865.72 o -16 2 1 4813.02 4513.89 308.92 o -14 2 1 356.26 818.01 1115.95 o -12 2 1 4578.45 4631.47 899.34 o -10 2 1 91.68 783.10 274.51 o -8 2 1 137.57 429.22 240.40 o -6 2 1 51317.37 47790.09 798.24 o -4 2 1 750.25 1659.47 936.97 o -2 2 1 11414.25 11033.41 432.68 o 0 2 1 3602.10 8195.06 735.36 o 2 2 1 8585.18 8303.90 346.13 o 4 2 1 6310.43 6696.48 210.98 o 6 2 1 47037.31 45495.41 1314.57 o 8 2 1 336.12 1024.84 256.46 o 10 2 1 16.15 1155.82 891.40 o 12 2 1 2526.52 2460.37 855.82 o 14 2 1 3237.36 3332.15 169.92 o 16 2 1 377.95 2328.57 1350.38 o 18 2 1 299.48 2353.96 1233.11 o 20 2 1 738.59 1048.44 1101.66 o 22 2 1 293.93 1081.84 708.13 o 24 2 1 520.33 654.93 766.23 o 26 2 1 74.74 186.94 804.05 o 28 2 1 102.22 474.53 1363.66 o -27 3 1 53.39 152.26 487.78 o -25 3 1 7.01 53.92 405.47 o -23 3 1 12.56 67.39 727.64 o -21 3 1 84.78 576.79 1053.37 o -19 3 1 155.41 298.37 332.60 o -17 3 1 609.94 916.66 635.22 o -15 3 1 693.86 1514.33 1177.54 o -13 3 1 26.47 761.49 298.22 o -11 3 1 8572.36 10269.49 406.65 o -9 3 1 2855.22 3365.98 346.56 o -7 3 1 4377.90 5046.45 382.41 o -5 3 1 12905.16 11954.25 759.11 o -3 3 1 592.47 471.63 281.69 o -1 3 1 48136.67 48739.64 749.20 o 1 3 1 22626.12 22511.45 673.25 o 3 3 1 41204.40 43447.86 1019.89 o 5 3 1 7768.17 9873.50 942.02 o 7 3 1 3317.60 3752.34 220.36 o 9 3 1 1578.98 2878.55 889.30 o 11 3 1 29911.09 30263.96 399.90 o 13 3 1 8983.62 9638.72 437.02 o 15 3 1 749.15 1919.45 594.16 o 17 3 1 267.40 1374.31 621.00 o 19 3 1 4002.46 3904.02 513.89 o 21 3 1 5756.62 5622.17 477.66 o 23 3 1 631.39 683.41 173.21 o 25 3 1 48.74 403.26 1026.61 o 27 3 1 61.79 91.19 81.49 o -28 4 1 100.29 242.25 815.69 o -26 4 1 278.21 543.58 535.41 o -24 4 1 232.74 668.68 220.72 o -22 4 1 1153.27 1576.10 404.15 o -20 4 1 300.46 357.59 876.72 o -18 4 1 2136.44 2201.08 240.14 o -16 4 1 376.99 700.58 621.18 o -14 4 1 7943.43 8440.41 598.64 o -12 4 1 521.21 565.62 84.93 o -10 4 1 1157.41 1615.59 262.69 o -8 4 1 37.90 603.25 466.90 o -6 4 1 745.88 790.80 534.54 o -4 4 1 3669.24 3585.47 250.00 o -2 4 1 33573.96 34281.82 631.85 o 0 4 1 15132.62 16491.92 453.33 o 2 4 1 20699.43 22939.58 460.27 o 4 4 1 2097.58 1994.22 208.51 o 6 4 1 12651.94 12626.97 571.93 o 8 4 1 10.77 688.15 425.21 o 10 4 1 186.48 1421.98 818.32 o 12 4 1 16.40 423.84 252.97 o 14 4 1 611.70 671.45 66.06 o 16 4 1 684.66 572.18 381.41 o 18 4 1 91.12 389.95 474.09 o 20 4 1 1908.36 2589.97 384.07 o 22 4 1 1269.60 1555.87 931.79 o 24 4 1 381.27 337.93 334.95 o 26 4 1 258.81 465.24 871.24 o 28 4 1 536.81 611.55 167.36 o -27 5 1 0.16 149.10 71.63 o -25 5 1 54.09 156.11 325.56 o -23 5 1 9.84 84.95 66.25 o -21 5 1 1743.24 1760.76 248.94 o -19 5 1 1703.17 2001.18 470.01 o -17 5 1 140.67 364.89 457.48 o -15 5 1 70.76 564.46 829.03 o -13 5 1 619.45 694.89 162.50 o -11 5 1 1390.52 1289.74 93.34 o -9 5 1 120.28 309.11 137.79 o -7 5 1 846.73 797.14 178.22 o -5 5 1 1365.05 1459.45 174.69 o -3 5 1 6229.03 8112.81 916.00 o -1 5 1 841.50 981.47 256.29 o 1 5 1 7.73 105.76 392.22 o 3 5 1 1314.48 2064.08 491.69 o 5 5 1 22322.79 22676.53 821.26 o 7 5 1 9622.39 9151.16 618.25 o 9 5 1 9118.33 8903.29 564.96 o 11 5 1 11370.20 11678.18 519.31 o 13 5 1 907.31 1188.79 787.09 o 15 5 1 732.29 737.10 97.17 o 17 5 1 1477.45 3006.04 929.38 o 19 5 1 1015.66 1420.32 360.95 o 21 5 1 2556.43 3135.83 667.91 o 23 5 1 240.52 464.31 913.42 o 25 5 1 144.31 195.78 129.86 o 27 5 1 161.05 547.93 651.13 o -26 6 1 113.89 155.22 277.04 o -24 6 1 5.31 98.96 584.47 o -22 6 1 72.37 57.40 632.67 o -20 6 1 81.38 167.25 327.02 o -18 6 1 1969.71 2204.01 1125.80 o -16 6 1 5637.30 5693.65 206.85 o -14 6 1 2701.97 3177.56 334.43 o -12 6 1 429.84 1107.92 409.58 o -10 6 1 192.64 235.88 126.05 o -8 6 1 1100.29 4060.99 895.50 o -6 6 1 349.81 415.77 71.62 o -4 6 1 9.75 224.78 265.09 o -2 6 1 197.96 225.04 156.61 o 0 6 1 14246.55 14293.55 462.07 o 2 6 1 1233.48 1470.63 676.61 o 4 6 1 1248.47 1674.66 528.10 o 6 6 1 350.09 697.13 438.55 o 8 6 1 161.67 335.11 138.29 o 10 6 1 4121.45 3799.53 119.81 o 12 6 1 3858.60 4088.44 347.86 o 14 6 1 1349.38 2192.00 587.14 o 16 6 1 3834.09 3351.30 580.25 o 18 6 1 310.50 236.19 604.31 o 20 6 1 1142.50 2573.33 706.59 o 22 6 1 289.76 521.28 383.37 o 24 6 1 223.09 575.51 445.58 o 26 6 1 11.24 226.04 182.03 o -25 7 1 227.94 732.78 1142.98 o -23 7 1 203.96 305.74 562.40 o -21 7 1 209.61 372.46 880.49 o -19 7 1 1.66 348.12 487.74 o -17 7 1 53.07 400.31 464.86 o -15 7 1 2276.99 2542.66 483.66 o -13 7 1 51.69 780.37 677.54 o -11 7 1 2187.12 2422.25 230.50 o -9 7 1 1132.98 1573.61 247.95 o -7 7 1 21076.70 19363.11 458.50 o -5 7 1 3192.51 4065.62 294.95 o -3 7 1 2408.84 2872.64 389.85 o -1 7 1 2837.10 2880.40 644.21 o 1 7 1 22339.54 21515.93 621.02 o 3 7 1 1867.56 1881.89 212.85 o 5 7 1 5244.56 6384.09 378.06 o 7 7 1 6914.72 7262.53 287.93 o 9 7 1 542.51 1214.59 271.62 o 11 7 1 327.32 839.61 801.63 o 13 7 1 2884.13 3218.00 350.40 o 15 7 1 4832.28 9317.22 801.78 o 17 7 1 588.75 1167.99 505.02 o 19 7 1 322.81 317.11 115.47 o 21 7 1 123.16 207.14 97.32 o 23 7 1 1973.25 2210.66 295.09 o 25 7 1 139.04 414.04 844.04 o -26 8 1 4.73 12.77 120.57 o -24 8 1 176.01 713.36 1275.66 o -22 8 1 129.79 288.96 763.07 o -20 8 1 173.93 210.88 393.98 o -18 8 1 301.45 532.93 216.31 o -16 8 1 49.95 548.57 449.61 o -14 8 1 4067.29 5280.88 468.45 o -12 8 1 1120.43 2329.50 535.04 o -10 8 1 3025.50 4068.30 632.17 o -8 8 1 9711.56 11280.96 1562.08 o -6 8 1 1660.29 2473.28 598.65 o -4 8 1 811.30 1431.17 309.84 o -2 8 1 7721.89 8880.21 457.32 o 0 8 1 5647.50 5311.60 302.19 o 2 8 1 85.18 174.66 400.08 o 4 8 1 1871.09 2774.95 488.97 o 6 8 1 71.34 538.76 622.14 o 8 8 1 5022.58 4961.90 222.36 o 10 8 1 367.32 713.54 821.63 o 12 8 1 963.97 1087.23 326.78 o 14 8 1 335.66 709.38 266.28 o 16 8 1 2005.19 2431.13 383.43 o 18 8 1 269.75 352.20 216.82 o 20 8 1 6.02 179.88 366.12 o 22 8 1 575.81 906.97 659.54 o 24 8 1 115.02 222.70 317.85 o 26 8 1 14.09 380.44 2060.26 o -25 9 1 335.14 625.75 1420.10 o -23 9 1 175.23 513.53 523.94 o -21 9 1 226.00 489.64 445.47 o -19 9 1 53.44 327.72 283.63 o -17 9 1 1637.24 1929.36 307.59 o -15 9 1 2353.30 2216.19 457.13 o -13 9 1 4.92 54.27 104.76 o -11 9 1 948.08 1482.86 389.72 o -9 9 1 5380.02 5336.42 145.91 o -7 9 1 5642.27 4419.96 1570.73 o -5 9 1 463.98 545.39 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