# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 060411a in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 287.38 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.8408 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 5.8137 _cell_length_b 18.8901 _cell_length_c 6.8843 _cell_angle_alpha 90.000 _cell_angle_beta 111.906 _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 1 0 0 24213.82 24173.08 801.41 o 2 0 0 1987.57 2072.17 121.95 o 3 0 0 46926.92 53520.71 1793.40 o 4 0 0 11047.29 11649.76 486.79 o 5 0 0 1080.57 1120.35 361.58 o 6 0 0 20754.77 21591.99 1660.06 o 1 1 0 9659.73 9952.96 267.27 o 2 1 0 3011.97 3198.40 111.11 o 3 1 0 773.60 1054.59 85.37 o 4 1 0 1045.65 1372.30 113.95 o 5 1 0 2517.49 2628.97 221.51 o 6 1 0 297.23 347.95 241.98 o 1 2 0 11774.42 10957.27 510.52 o 2 2 0 5934.90 5450.46 163.09 o 3 2 0 44942.87 47813.13 1140.03 o 4 2 0 8098.81 8135.53 264.57 o 5 2 0 1209.82 1394.91 176.19 o 6 2 0 14431.87 14963.16 900.39 o 1 3 0 24770.10 23925.14 4442.88 o 2 3 0 33160.95 33823.81 806.06 o 3 3 0 1705.98 1795.90 92.97 o 4 3 0 11089.03 10874.59 327.91 o 5 3 0 17826.48 18753.55 676.84 o 6 3 0 922.91 592.42 363.61 o 0 4 0 18096.00 19791.63 1428.88 o 1 4 0 3304.25 3082.94 191.30 o 2 4 0 3056.74 2776.13 114.81 o 3 4 0 11360.96 11119.29 314.42 o 4 4 0 1760.72 1765.98 134.72 o 5 4 0 142.91 324.20 131.02 o 6 4 0 4025.82 4771.20 788.58 o 1 5 0 41315.89 34631.46 2931.15 o 2 5 0 54868.54 56061.10 1286.94 o 3 5 0 1811.11 1663.38 109.99 o 4 5 0 14159.96 15334.62 563.19 o 5 5 0 26593.41 26709.94 917.90 o 6 5 0 966.87 678.33 206.53 o 0 6 0 788.97 1217.66 122.08 o 1 6 0 646.84 711.34 54.50 o 2 6 0 49.76 96.21 42.10 o 3 6 0 5.45 91.78 53.58 o 4 6 0 261.72 175.85 101.64 o 5 6 0 32.60 113.16 125.07 o 6 6 0 69.95 1.20 174.24 o 2 7 0 39199.93 37535.27 1534.71 o 3 7 0 1042.34 1053.00 102.02 o 4 7 0 17527.88 16861.06 742.09 o 5 7 0 20816.82 21994.62 934.76 o 6 7 0 1908.17 1532.76 275.15 o 0 8 0 30642.58 47863.02 1958.31 o 1 8 0 6574.38 5628.57 527.54 o 2 8 0 937.45 802.06 78.64 o 3 8 0 10866.16 9951.37 405.28 o 4 8 0 1849.12 2226.36 328.41 o 5 8 0 655.84 634.51 197.83 o 1 9 0 10501.26 5913.44 793.77 o 2 9 0 14120.99 12586.75 420.08 o 3 9 0 704.45 800.62 233.65 o 4 9 0 8705.30 7889.09 789.30 o 5 9 0 8537.02 7595.88 563.37 o 1 10 0 9830.63 8678.50 897.58 o 2 10 0 2760.76 2080.25 164.68 o 3 10 0 30168.73 29122.00 1404.51 o 4 10 0 4835.27 4755.15 446.65 o 5 10 0 1265.70 1278.54 308.23 o 1 11 0 2003.80 2491.46 170.32 o 2 11 0 801.24 625.64 128.42 o 3 11 0 513.26 440.07 222.06 o 4 11 0 47.98 106.95 217.81 o 5 11 0 396.71 391.69 269.40 o 1 12 0 9590.02 12302.83 616.64 o 2 12 0 6613.75 4809.98 291.82 o 3 12 0 27404.38 25342.12 1290.07 o 4 12 0 9232.65 8275.47 628.87 o 5 12 0 402.55 192.05 242.97 o 1 13 0 3491.06 4767.35 385.60 o 2 13 0 4744.70 4231.63 451.07 o 3 13 0 41.70 -48.27 192.47 o 4 13 0 585.82 896.71 445.92 o 5 13 0 2398.52 2115.46 416.68 o 1 14 0 3637.76 5620.81 450.79 o 2 14 0 3487.88 3904.65 367.98 o 3 14 0 17040.89 12493.36 798.00 o 4 14 0 5526.65 6128.13 649.87 o 5 14 0 271.50 478.30 307.40 o 1 15 0 10701.05 16873.48 975.03 o 2 15 0 14421.20 18955.14 1989.47 o 3 15 0 466.37 404.41 266.25 o 4 15 0 5423.82 5584.11 657.27 o 0 16 0 5259.76 7996.90 626.90 o 1 16 0 438.05 966.63 173.82 o 2 16 0 461.28 855.31 265.36 o 3 16 0 2537.99 3069.79 467.47 o 4 16 0 660.76 372.77 655.19 o 1 17 0 15161.51 23956.01 1887.99 o 2 17 0 14777.92 22612.44 2385.72 o 3 17 0 958.36 1010.64 334.26 o 4 17 0 7103.45 7726.90 729.47 o 0 18 0 2087.41 4201.13 767.09 o 2 18 0 3.96 291.37 233.56 o 3 18 0 205.36 142.38 271.28 o 1 19 0 7741.73 11157.57 1549.04 o 2 19 0 9300.47 13508.84 1197.96 o 3 19 0 389.39 155.55 277.74 o 1 20 0 1811.43 3303.42 397.45 o 2 20 0 855.02 1013.03 312.89 o 1 21 0 1756.28 2353.02 345.09 o 2 21 0 2751.17 4559.91 527.49 o 1 22 0 2531.68 4034.35 653.62 o -6 1 1 12645.10 13079.24 619.82 o -5 1 1 24032.98 26915.81 717.77 o -4 1 1 5744.23 5957.05 210.75 o -3 1 1 16263.11 17056.30 440.17 o -2 1 1 46381.65 50353.43 1165.52 o -1 1 1 10881.91 11752.39 389.25 o 0 1 1 7707.30 8654.53 292.92 o 1 1 1 82588.74 85679.77 3392.77 o 2 1 1 31860.87 32462.66 1123.38 o 3 1 1 4248.03 4419.69 166.15 o 4 1 1 32112.93 35320.98 1113.16 o 5 1 1 11593.64 11666.41 714.15 o 6 1 1 787.61 654.47 270.11 o -6 2 1 2306.33 3030.90 319.59 o -5 2 1 185.33 190.48 86.62 o -4 2 1 10357.90 10492.78 314.98 o -3 2 1 13140.27 13636.23 363.76 o -2 2 1 269.41 284.22 28.24 o -1 2 1 9384.83 9476.03 324.74 o 0 2 1 3665.90 3937.97 92.99 o 2 2 1 19800.82 19333.57 710.74 o 3 2 1 9686.22 9631.54 303.58 o 4 2 1 920.23 1295.18 153.32 o 5 2 1 2450.06 2975.43 687.07 o 6 2 1 4747.32 4754.84 538.21 o -6 3 1 6794.33 6810.79 422.24 o -5 3 1 13432.88 14322.67 432.42 o -4 3 1 2621.81 2476.44 126.56 o -3 3 1 7892.58 8311.59 243.92 o -2 3 1 17679.27 17551.83 419.81 o -1 3 1 11055.57 10646.05 370.54 o 0 3 1 19611.68 20594.55 527.02 o 1 3 1 31900.47 29445.63 2993.45 o 2 3 1 21207.87 20561.86 697.62 o 3 3 1 1448.55 1593.44 161.27 o 4 3 1 16056.56 16119.84 583.25 o 5 3 1 8324.86 7536.77 774.30 o -6 4 1 5045.19 5132.57 426.86 o -5 4 1 145.00 161.09 136.70 o -4 4 1 28507.15 29972.20 843.96 o -3 4 1 23512.13 24517.20 761.18 o -2 4 1 351.60 396.71 51.56 o -1 4 1 79581.55 81210.82 2875.08 o 0 4 1 28788.09 27471.79 704.53 o 1 4 1 543.21 704.19 89.13 o 2 4 1 33362.32 29933.26 1028.02 o 3 4 1 29526.62 29300.97 820.61 o 4 4 1 2946.55 2614.94 193.03 o 5 4 1 6852.04 6667.64 398.21 o -6 5 1 420.92 279.20 184.24 o -5 5 1 1766.65 1844.69 242.97 o -4 5 1 19.96 68.38 77.17 o -3 5 1 2144.54 1930.83 120.27 o -2 5 1 2923.69 2779.00 124.83 o -1 5 1 6149.00 5998.96 249.90 o 1 5 1 2465.22 2690.94 493.14 o 2 5 1 1143.47 1151.65 174.25 o 3 5 1 337.12 365.97 97.91 o 4 5 1 1332.54 1477.95 173.18 o 5 5 1 867.02 782.41 162.66 o -6 6 1 7052.32 6518.58 498.89 o -5 6 1 822.74 588.14 196.30 o -4 6 1 43577.81 44946.34 1344.95 o -3 6 1 28058.84 27071.95 666.17 o -2 6 1 1022.92 1316.33 222.51 o -1 6 1 65009.31 63624.52 2152.89 o 0 6 1 48746.74 37782.60 1885.80 o 1 6 1 962.49 1135.48 128.66 o 2 6 1 37949.62 35846.09 1917.63 o 3 6 1 30070.96 31320.50 1009.94 o 4 6 1 3482.98 3676.06 234.17 o 5 6 1 8778.33 7945.25 387.44 o -6 7 1 2068.88 1846.07 344.29 o -5 7 1 3786.76 3730.64 402.86 o -4 7 1 1069.98 1109.66 139.03 o -3 7 1 1459.53 1297.24 81.05 o -2 7 1 1965.10 1778.90 182.03 o -1 7 1 1412.19 1297.91 91.90 o 0 7 1 893.71 751.42 101.15 o 1 7 1 8056.08 8796.28 564.93 o 2 7 1 2415.00 2334.67 131.59 o 3 7 1 347.19 210.70 92.49 o 4 7 1 2967.21 2930.46 254.41 o 5 7 1 931.54 767.63 171.86 o -6 8 1 5151.30 5101.48 532.75 o -5 8 1 470.76 375.45 201.60 o -4 8 1 18593.18 20170.63 1586.47 o -3 8 1 17811.03 16733.89 435.39 o -2 8 1 45.83 18.06 50.58 o -1 8 1 44010.28 39275.73 2029.91 o 0 8 1 26108.95 16089.23 1095.50 o 1 8 1 15.96 76.96 41.23 o 2 8 1 21127.48 20072.82 975.77 o 3 8 1 20368.81 20184.27 829.21 o 4 8 1 4747.80 3896.44 261.16 o 5 8 1 6284.28 5509.03 324.31 o -6 9 1 6306.47 5822.19 507.02 o -5 9 1 11222.86 11439.55 718.25 o -4 9 1 1439.67 2019.12 331.95 o -3 9 1 7367.66 7266.90 407.28 o -2 9 1 25739.17 22397.86 829.86 o -1 9 1 6231.22 5062.16 393.90 o 0 9 1 8016.99 5826.94 1029.39 o 1 9 1 39971.06 63654.05 2542.93 o 2 9 1 12785.50 13551.09 2956.68 o 3 9 1 82.05 100.03 124.67 o 4 9 1 16601.18 16036.03 774.48 o 5 9 1 5508.02 5213.98 385.01 o -6 10 1 1047.52 1182.20 333.38 o -5 10 1 8.68 38.34 218.26 o -4 10 1 4230.99 4211.95 481.43 o -3 10 1 3069.14 2739.35 415.23 o -2 10 1 7.65 5.26 54.06 o -1 10 1 7750.44 6149.33 468.27 o 0 10 1 6033.94 5315.82 313.77 o 1 10 1 704.34 1075.23 109.44 o 2 10 1 3874.09 4128.02 1041.16 o 3 10 1 2201.36 3149.36 307.69 o 4 10 1 44.86 53.27 127.87 o 5 10 1 1867.81 2328.64 380.39 o -5 11 1 18125.89 17677.86 1022.06 o -4 11 1 2612.55 2964.28 419.46 o -3 11 1 11536.88 10631.59 690.19 o -2 11 1 29375.12 24280.04 773.33 o -1 11 1 11534.88 7590.93 507.88 o 0 11 1 6493.24 7533.89 410.68 o 2 11 1 16367.05 21693.57 3671.87 o 3 11 1 2259.27 3066.50 405.87 o 4 11 1 22147.39 24197.47 1621.35 o 5 11 1 9276.26 9594.60 572.90 o -5 12 1 282.32 489.94 279.70 o -4 12 1 818.52 988.77 298.48 o -3 12 1 410.03 195.84 126.77 o -2 12 1 82.85 56.17 69.57 o -1 12 1 127.07 1.01 68.57 o 0 12 1 562.83 721.87 161.09 o 1 12 1 94.24 185.46 98.95 o 2 12 1 470.26 546.49 196.49 o 3 12 1 853.22 1686.94 500.17 o 4 12 1 233.98 269.17 170.04 o 5 12 1 19.78 116.51 268.34 o -5 13 1 11957.44 11018.83 789.30 o -4 13 1 2478.95 2968.95 612.14 o -3 13 1 7680.68 6155.44 527.92 o -2 13 1 19536.61 14992.77 532.54 o -1 13 1 7340.79 4268.30 245.49 o 0 13 1 5432.32 6750.89 362.11 o 2 13 1 12593.64 19279.44 986.67 o 3 13 1 3728.73 4745.85 844.29 o 4 13 1 15452.41 17948.78 2398.93 o -5 14 1 150.05 269.74 300.48 o -4 14 1 7389.34 7577.66 634.81 o -3 14 1 5072.76 4884.46 504.20 o -2 14 1 2.32 -112.83 81.51 o -1 14 1 9943.17 8357.58 599.41 o 0 14 1 8484.69 12735.99 456.29 o 1 14 1 156.08 305.42 171.20 o 2 14 1 5852.57 9350.54 600.67 o 3 14 1 6923.90 9647.35 2123.52 o 4 14 1 311.63 480.70 287.79 o -5 15 1 3158.91 2935.21 516.49 o -4 15 1 421.80 184.85 292.74 o -3 15 1 2829.85 2409.00 436.41 o -2 15 1 8568.44 6345.98 384.03 o -1 15 1 2541.67 2682.58 201.48 o 0 15 1 1119.91 2001.33 287.54 o 1 15 1 6727.05 10945.53 710.94 o 2 15 1 4028.79 6292.78 481.90 o 3 15 1 1297.50 1751.38 366.29 o 4 15 1 5166.36 6625.35 895.91 o -4 16 1 9820.06 7911.35 686.06 o -3 16 1 11092.50 7479.05 622.94 o -2 16 1 71.01 -81.47 137.11 o -1 16 1 16193.35 20684.76 1390.65 o 0 16 1 12965.35 19040.88 757.73 o 1 16 1 115.75 269.59 169.12 o 2 16 1 11862.79 19755.48 1027.78 o 3 16 1 12841.00 19657.40 2082.20 o 4 16 1 1013.60 1389.80 520.98 o -4 17 1 15.88 -46.70 269.53 o -3 17 1 217.67 18.42 248.15 o -2 17 1 184.45 211.10 353.15 o -1 17 1 505.85 873.98 155.32 o 0 17 1 6.99 223.27 139.27 o 1 17 1 21.43 306.30 188.87 o 2 17 1 122.98 315.92 220.13 o 3 17 1 190.05 454.10 374.05 o -4 18 1 10051.72 7658.06 677.19 o -3 18 1 10118.72 10214.31 1043.37 o -2 18 1 53.52 -86.60 279.89 o -1 18 1 11993.44 16733.36 913.69 o 0 18 1 13478.49 19174.06 950.18 o 1 18 1 242.87 226.66 186.20 o 2 18 1 10061.44 15127.30 855.36 o 3 18 1 9510.82 15455.96 948.87 o -3 19 1 902.21 899.42 334.90 o -2 19 1 2924.03 3832.55 803.50 o -1 19 1 361.81 544.01 176.46 o 0 19 1 77.59 511.08 220.64 o 1 19 1 3508.90 4885.97 405.19 o 2 19 1 573.27 1474.23 342.73 o 3 19 1 229.73 416.01 308.80 o -3 20 1 3361.27 3495.27 538.43 o -2 20 1 57.41 77.56 221.60 o -1 20 1 8757.76 13598.39 877.33 o 0 20 1 7661.34 12377.58 711.03 o 1 20 1 130.56 338.77 221.78 o 2 20 1 2980.79 4647.39 603.31 o -2 21 1 7412.17 10215.50 1576.37 o -1 21 1 1899.52 2850.46 624.33 o 0 21 1 2124.64 3505.81 406.43 o 1 21 1 7918.54 12248.35 1106.45 o 0 22 1 972.01 1946.80 538.50 o -6 0 2 3305.77 3398.90 328.48 o -5 0 2 14803.24 15161.76 637.59 o -4 0 2 38828.36 41209.46 1423.60 o -3 0 2 14250.87 14758.76 651.01 o -2 0 2 24761.89 27682.29 1109.69 o -1 0 2 74002.62 87772.73 4712.91 o 0 0 2 20683.54 21049.66 1171.82 o 1 0 2 6180.65 6685.45 335.98 o 2 0 2 43564.60 45490.22 2829.57 o 3 0 2 24307.80 25949.96 1762.10 o 4 0 2 386.91 295.79 243.60 o 5 0 2 23136.08 23434.44 1747.73 o -6 1 2 1145.35 1415.62 207.83 o -5 1 2 2060.36 2458.51 168.21 o -4 1 2 80.01 159.56 67.50 o -3 1 2 1711.91 1678.56 98.31 o -2 1 2 3411.55 3529.43 118.74 o 0 1 2 2876.70 2920.37 124.57 o 1 1 2 5027.96 4724.70 194.59 o 2 1 2 454.29 508.38 64.47 o 3 1 2 2290.12 2378.78 158.76 o 4 1 2 3107.50 2984.76 304.47 o 5 1 2 416.38 370.55 218.50 o -6 2 2 1825.98 2268.04 223.13 o -5 2 2 11214.49 11172.33 419.78 o -4 2 2 25804.70 26539.85 730.26 o -3 2 2 10577.87 11265.11 366.60 o -2 2 2 16682.44 17784.18 602.23 o -1 2 2 49988.69 55797.59 1977.69 o 0 2 2 21750.94 22593.71 1026.43 o 1 2 2 8327.72 7508.61 409.20 o 2 2 2 25239.81 28677.01 788.45 o 3 2 2 16271.88 17864.47 616.78 o 4 2 2 288.38 332.54 187.27 o 5 2 2 14720.69 13911.21 835.82 o -6 3 2 8616.85 8568.55 553.24 o -5 3 2 6935.90 7222.96 360.97 o -4 3 2 2146.62 1972.80 135.25 o -3 3 2 19086.10 19022.93 471.61 o -2 3 2 39238.98 41430.61 1338.46 o -1 3 2 5511.43 5542.61 179.50 o 0 3 2 23358.64 25546.40 1144.48 o 1 3 2 26008.50 26061.29 742.94 o 2 3 2 684.90 747.04 61.31 o 3 3 2 11023.91 11889.07 451.65 o 4 3 2 17562.67 18492.56 979.82 o 5 3 2 1926.46 1865.03 395.07 o -6 4 2 694.54 622.50 217.61 o -5 4 2 1222.09 1460.45 196.78 o -4 4 2 7027.41 6298.61 261.62 o -3 4 2 3220.48 3122.05 113.13 o -2 4 2 7328.23 7503.77 293.07 o -1 4 2 3748.29 3315.09 119.43 o 0 4 2 2174.64 1978.94 75.62 o 1 4 2 3371.17 3133.19 153.72 o 2 4 2 10642.23 9837.88 314.43 o 3 4 2 5590.40 5463.47 433.30 o 4 4 2 318.90 431.50 125.70 o 5 4 2 3626.47 3478.19 366.92 o -6 5 2 12561.75 12933.21 744.57 o -5 5 2 10321.56 10826.59 485.61 o -4 5 2 962.34 1153.64 143.65 o -3 5 2 36448.78 36759.53 866.87 o -2 5 2 44424.49 44310.79 1447.50 o -1 5 2 3062.79 3461.63 130.44 o 0 5 2 28673.34 29851.45 768.68 o 1 5 2 46785.48 47438.18 12970.96 o 2 5 2 855.68 887.09 204.40 o 3 5 2 22997.16 22332.18 1821.83 o 4 5 2 30436.01 33411.10 2422.44 o 5 5 2 2378.49 2948.05 866.35 o -6 6 2 2.27 -71.16 164.41 o -5 6 2 152.42 204.70 132.93 o -4 6 2 176.83 146.74 92.57 o -3 6 2 153.35 182.11 56.12 o -2 6 2 32.41 16.09 50.08 o 0 6 2 64.37 59.84 28.87 o 1 6 2 570.40 681.22 112.95 o 2 6 2 182.22 140.70 100.91 o 3 6 2 504.26 749.78 172.49 o 4 6 2 19.41 214.22 121.92 o 5 6 2 16.23 -59.05 193.74 o -6 7 2 11145.87 10635.68 672.13 o -5 7 2 12179.07 11216.54 666.39 o -4 7 2 333.90 268.42 70.03 o -3 7 2 19753.41 19208.56 712.18 o -2 7 2 32126.40 28527.20 1200.51 o -1 7 2 4.37 117.06 45.27 o 0 7 2 21730.03 18928.52 517.02 o 1 7 2 47166.14 74536.31 4363.29 o 2 7 2 582.69 682.35 140.47 o 3 7 2 19157.80 18532.07 1834.30 o 4 7 2 23250.73 21355.76 2968.01 o 5 7 2 2302.91 2387.29 371.41 o -6 8 2 597.92 767.84 266.65 o -5 8 2 2629.41 3107.19 397.38 o -4 8 2 8588.63 7669.54 269.94 o -3 8 2 3114.56 2660.77 186.79 o -2 8 2 5644.57 5397.50 267.87 o -1 8 2 11602.15 10027.17 349.10 o 0 8 2 3693.79 2758.67 168.62 o 1 8 2 1878.88 1694.97 271.62 o 2 8 2 12676.30 11228.06 940.79 o 3 8 2 4527.19 5083.62 593.39 o 4 8 2 259.20 322.81 132.67 o 5 8 2 5957.94 5805.27 684.36 o -6 9 2 5370.30 4746.08 456.22 o -5 9 2 5292.24 4705.20 419.64 o -4 9 2 260.21 257.15 89.40 o -3 9 2 6606.61 5681.22 295.02 o -2 9 2 14675.38 13363.59 537.20 o -1 9 2 2.26 -23.55 48.74 o 0 9 2 9945.68 7732.01 286.59 o 1 9 2 23518.04 28204.17 3837.95 o 2 9 2 307.62 368.92 126.38 o 3 9 2 4599.99 6076.65 1022.75 o 4 9 2 9059.38 9853.91 1193.00 o 5 9 2 599.52 780.92 194.65 o -6 10 2 1228.19 1316.14 343.01 o -5 10 2 6881.10 5809.90 489.59 o -4 10 2 19342.34 17211.18 1030.12 o -3 10 2 6078.14 5279.76 289.45 o -2 10 2 10212.69 8972.26 343.95 o -1 10 2 32169.91 27987.22 863.09 o 0 10 2 11078.10 7543.00 440.53 o 1 10 2 3272.53 3761.56 502.89 o 2 10 2 23680.69 35410.11 2335.56 o 3 10 2 8365.14 12201.75 2578.31 o 4 10 2 478.01 638.41 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