# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' b2nd in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 231.27 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7602 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 6.8627 _cell_length_b 7.9031 _cell_length_c 27.0103 _cell_angle_alpha 90.000 _cell_angle_beta 95.406 _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 3485.16 3238.60 57.61 o 2 0 0 854.76 887.01 33.25 o 3 0 0 1971.97 1954.61 52.31 o 4 0 0 34.82 15.93 19.38 o 5 0 0 42.97 35.85 23.56 o 6 0 0 88.47 43.94 63.61 o 7 0 0 49.20 12.25 47.73 o 8 0 0 135.53 177.25 65.68 o 1 1 0 1099.53 1086.55 19.87 o 2 1 0 853.58 828.70 19.30 o 3 1 0 335.90 357.07 21.63 o 4 1 0 63.55 83.14 15.16 o 5 1 0 2218.53 2341.32 48.79 o 6 1 0 191.13 185.26 43.98 o 7 1 0 130.12 73.22 31.97 o 8 1 0 41.46 47.67 63.50 o 0 2 0 3236.34 3441.73 63.78 o 1 2 0 51.82 62.42 14.54 o 2 2 0 104.12 95.68 12.07 o 3 2 0 678.31 675.12 19.36 o 4 2 0 0.00 11.57 20.48 o 5 2 0 4131.30 3964.58 80.41 o 6 2 0 24.38 84.48 31.67 o 7 2 0 0.00 -14.34 34.99 o 8 2 0 19.22 -10.17 62.50 o 1 3 0 12.77 42.64 48.17 o 2 3 0 216.33 200.54 19.88 o 3 3 0 162.20 173.74 16.18 o 4 3 0 211.50 220.12 18.74 o 5 3 0 441.46 421.60 43.79 o 6 3 0 13.62 51.40 38.57 o 7 3 0 76.67 88.70 56.62 o 8 3 0 10.11 -34.67 42.89 o 0 4 0 3.88 4.77 32.62 o 1 4 0 9.50 29.37 14.92 o 2 4 0 27.98 21.03 16.96 o 3 4 0 907.44 930.05 41.30 o 4 4 0 150.81 187.63 25.67 o 5 4 0 3723.67 3747.50 106.69 o 6 4 0 217.32 256.51 46.60 o 7 4 0 10.53 12.62 71.62 o 8 4 0 382.81 420.94 60.22 o 1 5 0 363.38 373.05 20.13 o 2 5 0 606.25 641.71 26.77 o 3 5 0 7.21 -12.74 20.50 o 4 5 0 333.38 347.68 32.00 o 5 5 0 19.88 51.25 72.06 o 6 5 0 181.73 186.10 46.23 o 7 5 0 5.21 -11.19 46.65 o 0 6 0 1181.92 1167.89 69.49 o 1 6 0 354.75 363.76 26.87 o 2 6 0 42.29 37.04 19.98 o 3 6 0 791.89 741.32 47.87 o 4 6 0 2.14 13.37 24.45 o 5 6 0 457.34 445.07 78.36 o 6 6 0 98.73 146.64 49.18 o 7 6 0 167.84 186.54 52.22 o 1 7 0 324.57 311.41 54.22 o 2 7 0 1.61 -12.64 28.71 o 3 7 0 0.01 -1.65 22.96 o 4 7 0 67.28 35.28 26.62 o 5 7 0 187.49 195.19 44.59 o 6 7 0 3.29 -31.76 65.94 o 0 8 0 264.64 252.44 58.24 o 1 8 0 103.05 94.77 35.90 o 2 8 0 9.62 65.82 36.48 o 3 8 0 216.92 127.94 41.58 o 4 8 0 39.49 21.26 64.57 o 5 8 0 0.76 -61.66 66.36 o 1 9 0 14.51 0.36 38.95 o 2 9 0 147.18 103.54 70.50 o 3 9 0 16.69 4.79 41.16 o 4 9 0 119.32 171.49 76.09 o 0 10 0 847.81 779.77 97.86 o 1 10 0 247.50 233.42 69.77 o 2 10 0 877.61 764.45 66.85 o -8 1 1 231.34 237.17 70.55 o -7 1 1 129.38 117.37 30.08 o -6 1 1 80.41 61.16 25.17 o -5 1 1 649.19 632.73 27.21 o -4 1 1 2.56 -6.13 13.74 o -3 1 1 18.18 4.95 12.05 o -2 1 1 7.32 6.41 11.30 o -1 1 1 731.63 710.78 16.06 o 0 1 1 1344.97 1336.56 27.28 o 1 1 1 2970.61 2869.10 38.53 o 2 1 1 2073.69 2161.01 31.39 o 3 1 1 323.04 390.58 18.08 o 4 1 1 457.54 419.65 20.54 o 5 1 1 1051.17 1047.32 58.47 o 6 1 1 1465.40 1517.22 52.18 o 7 1 1 145.20 75.09 52.95 o 8 1 1 143.17 174.67 70.44 o -8 2 1 0.58 7.94 39.10 o -7 2 1 22.31 26.62 37.02 o -6 2 1 2848.26 2724.07 70.44 o -5 2 1 2213.99 2227.85 111.75 o -4 2 1 2034.82 1992.56 40.43 o -3 2 1 43.53 44.49 10.57 o -2 2 1 561.07 520.12 18.12 o -1 2 1 871.05 863.33 34.86 o 0 2 1 2733.43 2755.32 85.44 o 1 2 1 5435.86 5427.18 80.41 o 2 2 1 858.87 766.37 22.49 o 3 2 1 225.74 277.59 13.49 o 4 2 1 1079.57 1109.35 33.89 o 5 2 1 1280.95 1290.39 68.06 o 6 2 1 2.07 11.25 25.98 o 7 2 1 206.81 188.66 43.38 o 8 2 1 8.13 -13.84 36.82 o -8 3 1 207.26 210.06 49.92 o -7 3 1 355.44 455.56 53.65 o -6 3 1 0.67 27.10 34.44 o -5 3 1 762.73 696.31 131.51 o -4 3 1 106.39 141.36 17.32 o -3 3 1 45.22 23.41 12.59 o -2 3 1 474.51 533.95 24.83 o -1 3 1 17.36 -7.58 16.56 o 0 3 1 1875.57 1957.55 32.05 o 1 3 1 1951.93 2166.76 76.43 o 2 3 1 2.90 -5.55 9.22 o 3 3 1 342.96 356.69 18.25 o 4 3 1 36.06 13.15 15.67 o 5 3 1 89.93 19.82 31.31 o 6 3 1 67.33 108.56 40.31 o 7 3 1 344.67 304.03 58.83 o 8 3 1 37.05 62.54 44.70 o -8 4 1 72.13 72.50 49.98 o -7 4 1 377.58 377.37 54.47 o -6 4 1 150.77 104.73 43.30 o -5 4 1 231.52 272.08 61.07 o -4 4 1 1351.43 1438.42 47.52 o -3 4 1 75.79 77.00 20.27 o -2 4 1 6.29 28.13 16.73 o -1 4 1 2391.78 2262.34 47.38 o 0 4 1 40.11 51.53 10.15 o 1 4 1 218.23 195.44 25.71 o 2 4 1 44.17 61.34 18.55 o 3 4 1 57.42 64.15 21.71 o 4 4 1 6.48 -11.66 21.48 o 5 4 1 184.08 161.44 41.12 o 6 4 1 74.25 75.54 41.88 o 7 4 1 655.81 697.47 62.79 o 8 4 1 0.68 44.50 51.11 o -7 5 1 6.51 47.04 48.99 o -6 5 1 22.97 68.38 42.95 o -5 5 1 350.20 369.95 49.10 o -4 5 1 237.59 234.93 28.23 o -3 5 1 306.45 310.12 27.97 o -2 5 1 757.25 801.47 29.55 o -1 5 1 0.58 6.73 20.79 o 0 5 1 649.92 603.86 51.14 o 1 5 1 2542.60 2596.27 46.95 o 2 5 1 486.53 533.06 23.41 o 3 5 1 91.26 79.53 23.51 o 4 5 1 355.85 366.60 32.67 o 5 5 1 1132.90 1088.54 65.26 o 6 5 1 81.82 152.86 44.98 o 7 5 1 4.43 -15.07 43.41 o -7 6 1 22.17 111.53 58.61 o -6 6 1 13.34 35.96 45.02 o -5 6 1 262.06 219.82 46.17 o -4 6 1 413.69 455.92 35.97 o -3 6 1 734.78 739.85 53.46 o -2 6 1 2.86 1.87 16.63 o -1 6 1 1211.36 1092.28 50.09 o 0 6 1 1.52 10.30 22.95 o 1 6 1 0.04 -4.10 19.63 o 2 6 1 214.15 237.51 34.34 o 3 6 1 78.99 71.38 23.67 o 4 6 1 59.13 83.74 28.28 o 5 6 1 54.32 60.23 38.66 o 6 6 1 15.33 73.26 98.28 o 7 6 1 427.95 461.00 62.22 o -6 7 1 21.17 23.38 46.38 o -5 7 1 0.02 -6.49 39.30 o -4 7 1 35.06 1.91 26.89 o -3 7 1 19.33 26.24 24.74 o -2 7 1 65.02 39.89 31.57 o -1 7 1 196.19 220.13 50.16 o 0 7 1 934.98 867.13 41.43 o 1 7 1 126.87 155.03 34.07 o 2 7 1 1.32 -17.63 30.21 o 3 7 1 329.34 351.78 42.50 o 4 7 1 0.21 -8.80 25.56 o 5 7 1 4.62 -2.53 38.71 o 6 7 1 106.54 135.05 50.58 o -5 8 1 3.56 -8.43 35.81 o -4 8 1 281.09 414.36 80.46 o -3 8 1 93.73 31.35 38.21 o -2 8 1 33.02 42.75 47.98 o -1 8 1 260.62 267.39 70.19 o 0 8 1 410.93 405.06 43.33 o 1 8 1 271.69 278.83 41.42 o 2 8 1 518.52 463.91 47.53 o 3 8 1 78.28 64.31 40.50 o 4 8 1 450.91 424.70 78.30 o 5 8 1 154.09 186.59 80.34 o -4 9 1 57.60 -31.67 64.68 o -3 9 1 71.52 42.39 42.06 o -2 9 1 150.46 151.61 64.93 o -1 9 1 157.30 134.68 44.43 o 0 9 1 215.93 235.31 47.89 o 1 9 1 70.12 4.82 37.68 o 2 9 1 0.01 10.98 40.13 o 3 9 1 8.27 -56.51 56.51 o 4 9 1 75.97 -3.13 67.08 o -2 10 1 13.09 -37.95 45.65 o -1 10 1 3.04 18.40 45.83 o 0 10 1 50.53 4.52 78.08 o 1 10 1 19.10 27.61 44.51 o 2 10 1 22.03 -46.10 57.57 o -8 0 2 334.38 316.84 70.78 o -7 0 2 192.27 -4.07 51.31 o -6 0 2 547.04 502.83 40.59 o -5 0 2 412.32 354.06 32.17 o -4 0 2 2560.56 2758.20 70.29 o -3 0 2 577.55 513.37 29.76 o -2 0 2 2394.25 2446.75 54.71 o -1 0 2 21025.34 19827.91 314.18 o 1 0 2 402.46 417.47 32.93 o 2 0 2 721.67 754.66 56.70 o 3 0 2 180.69 187.96 21.35 o 4 0 2 1289.29 1345.52 47.57 o 5 0 2 48.04 63.08 24.80 o 7 0 2 59.18 56.40 55.84 o 8 0 2 172.09 214.51 68.59 o -8 1 2 5.22 14.05 33.21 o -7 1 2 286.76 273.75 32.89 o -6 1 2 124.97 120.91 29.47 o -5 1 2 20.13 12.45 16.88 o -4 1 2 70.70 105.42 16.33 o -3 1 2 47.48 29.96 12.97 o -2 1 2 581.18 617.02 16.79 o -1 1 2 896.33 868.72 21.17 o 0 1 2 911.68 909.76 43.88 o 1 1 2 9306.45 9030.25 104.39 o 2 1 2 814.53 818.08 18.79 o 3 1 2 548.73 593.26 21.27 o 4 1 2 3.95 26.31 13.48 o 5 1 2 228.88 255.40 25.69 o 6 1 2 10.26 32.07 25.86 o 7 1 2 31.47 -8.97 25.64 o 8 1 2 130.00 167.68 69.04 o -8 2 2 34.28 65.00 41.51 o -7 2 2 0.44 -19.06 36.41 o -6 2 2 10.12 -24.13 24.13 o -5 2 2 0.21 0.04 15.59 o -4 2 2 1004.86 1095.99 31.24 o -3 2 2 949.79 926.71 24.98 o -2 2 2 7.63 -10.55 10.55 o -1 2 2 151.17 178.70 19.24 o 1 2 2 53487.55 53280.56 876.16 o 2 2 2 219.60 210.41 13.98 o 3 2 2 490.85 499.64 17.73 o 4 2 2 419.99 411.73 26.06 o 5 2 2 22.00 -2.01 20.68 o 6 2 2 977.96 955.14 44.12 o 7 2 2 15.68 -3.32 36.31 o 8 2 2 0.99 75.87 63.84 o -8 3 2 6.81 88.81 46.16 o -7 3 2 1.26 50.93 42.18 o -6 3 2 527.69 575.61 52.28 o -5 3 2 84.78 62.24 31.70 o -4 3 2 6194.72 6263.36 87.31 o -3 3 2 206.12 241.30 15.71 o -2 3 2 136.53 157.29 17.78 o -1 3 2 802.07 743.80 33.51 o 0 3 2 355.05 368.09 18.39 o 1 3 2 414.06 388.20 16.47 o 2 3 2 266.75 250.73 14.33 o 3 3 2 7.64 5.73 12.44 o 4 3 2 361.40 342.74 20.89 o 5 3 2 37.91 54.68 32.85 o 6 3 2 95.18 89.90 36.89 o 7 3 2 178.14 164.25 45.09 o 8 3 2 30.22 25.35 66.50 o -8 4 2 95.83 129.66 54.49 o -7 4 2 541.34 454.13 72.48 o -6 4 2 12.05 17.49 39.55 o -5 4 2 107.54 104.53 35.84 o -4 4 2 368.09 414.55 30.60 o -3 4 2 577.28 611.58 43.48 o -2 4 2 1057.19 1024.09 38.18 o -1 4 2 546.06 535.34 38.87 o 0 4 2 502.19 532.23 17.94 o 1 4 2 4691.68 4852.13 58.90 o 2 4 2 61.58 70.79 16.51 o 3 4 2 1048.88 1014.26 38.51 o 4 4 2 299.85 302.59 28.39 o 5 4 2 99.39 87.53 37.54 o 6 4 2 528.39 569.52 56.67 o 7 4 2 10.88 28.38 48.98 o 8 4 2 37.08 79.06 49.40 o -7 5 2 168.42 202.87 51.00 o -6 5 2 154.11 137.29 44.72 o -5 5 2 142.88 93.72 37.91 o -4 5 2 87.28 69.97 24.73 o -3 5 2 31.10 -2.25 20.02 o -2 5 2 150.83 164.68 29.37 o -1 5 2 403.89 392.34 23.73 o 0 5 2 33.66 2.44 11.35 o 1 5 2 265.42 308.06 18.75 o 2 5 2 159.52 174.32 24.41 o 3 5 2 84.54 69.05 22.73 o 4 5 2 68.39 39.38 25.62 o 5 5 2 236.26 224.77 42.97 o 6 5 2 0.47 7.37 42.75 o 7 5 2 56.42 97.77 51.49 o -7 6 2 585.93 575.69 79.20 o -6 6 2 444.43 474.12 65.24 o -5 6 2 52.19 45.05 59.47 o -4 6 2 823.20 829.62 43.87 o -3 6 2 241.63 241.20 27.71 o -2 6 2 273.18 253.52 26.66 o -1 6 2 26.82 23.95 46.61 o 0 6 2 1.71 12.78 20.27 o 1 6 2 231.15 237.41 25.16 o 2 6 2 170.68 237.45 33.71 o 3 6 2 388.02 441.93 32.38 o 4 6 2 129.46 122.47 29.47 o 5 6 2 322.41 266.55 71.95 o 6 6 2 1180.61 1303.44 94.30 o 7 6 2 84.85 178.93 55.95 o -6 7 2 82.71 170.23 48.42 o -5 7 2 17.46 22.58 39.53 o -4 7 2 1290.84 1269.39 108.88 o -3 7 2 297.91 325.42 42.88 o -2 7 2 1.35 33.24 30.96 o -1 7 2 1084.78 1120.25 54.84 o 0 7 2 8.31 -6.11 23.50 o 1 7 2 939.85 937.02 55.50 o 2 7 2 10.14 -38.80 38.80 o 3 7 2 515.75 502.42 51.84 o 4 7 2 8.29 -7.08 26.12 o 5 7 2 123.55 141.25 44.81 o 6 7 2 4.82 1.67 44.87 o -5 8 2 3.01 30.24 38.43 o -4 8 2 13.74 57.35 60.09 o -3 8 2 40.04 7.00 54.44 o -2 8 2 3.63 9.69 35.01 o -1 8 2 124.38 115.55 58.24 o 0 8 2 0.01 -35.42 35.42 o 1 8 2 311.87 305.23 43.85 o 2 8 2 3.78 13.54 34.80 o 3 8 2 546.90 547.07 52.48 o 4 8 2 193.03 165.17 63.00 o 5 8 2 0.98 -15.22 71.00 o -4 9 2 0.78 -57.80 62.83 o -3 9 2 2.79 -30.78 38.52 o -2 9 2 14.90 11.35 31.71 o -1 9 2 66.95 97.03 43.15 o 0 9 2 31.17 19.50 37.30 o 1 9 2 254.88 261.73 46.36 o 2 9 2 13.92 30.80 40.91 o 3 9 2 31.78 -21.00 50.24 o 4 9 2 39.45 83.98 70.44 o -2 10 2 686.37 734.30 68.46 o -1 10 2 21.81 20.04 46.90 o 0 10 2 114.95 274.52 52.95 o 1 10 2 612.64 582.04 63.46 o 2 10 2 102.21 140.28 49.47 o -8 1 3 151.89 56.74 86.67 o -7 1 3 14.71 13.17 27.64 o -6 1 3 510.85 503.11 34.11 o -5 1 3 766.54 786.59 30.65 o -4 1 3 0.04 -2.45 14.08 o -3 1 3 160.16 157.70 15.01 o -2 1 3 422.10 392.07 13.20 o -1 1 3 206.93 209.33 12.75 o 0 1 3 599.47 602.34 14.19 o 1 1 3 1961.51 2000.62 31.60 o 2 1 3 29.73 31.92 9.49 o 3 1 3 731.04 697.26 22.93 o 4 1 3 77.01 97.03 15.14 o 5 1 3 670.21 646.44 33.22 o 6 1 3 1725.16 1712.08 55.67 o 7 1 3 650.72 613.31 53.81 o 8 1 3 417.11 449.50 82.97 o -8 2 3 70.76 116.51 44.09 o -7 2 3 315.47 292.80 48.42 o -6 2 3 1907.79 1966.92 59.77 o -5 2 3 28.16 13.44 15.89 o -4 2 3 1415.91 1411.61 28.82 o -3 2 3 2251.28 2362.29 40.43 o -2 2 3 627.39 580.70 18.71 o -1 2 3 43.96 76.85 10.52 o 0 2 3 27936.97 28840.59 317.52 o 1 2 3 20393.30 20096.77 207.40 o 2 2 3 1927.00 1827.31 34.06 o 3 2 3 155.46 139.71 11.58 o 4 2 3 366.37 343.95 25.29 o 5 2 3 420.85 415.87 29.63 o 6 2 3 1293.99 1146.54 48.15 o 7 2 3 168.10 102.06 46.44 o 8 2 3 223.00 389.63 83.92 o -8 3 3 234.29 185.74 51.54 o -7 3 3 6.82 0.29 38.31 o -6 3 3 163.54 144.86 38.20 o -5 3 3 134.19 112.64 32.68 o -4 3 3 38.49 43.52 15.26 o -3 3 3 46.85 59.72 13.48 o -2 3 3 1529.80 1686.44 30.19 o -1 3 3 15.84 20.00 17.29 o 0 3 3 85.58 105.24 12.16 o 1 3 3 2131.85 2272.05 50.77 o 2 3 3 700.81 705.54 22.32 o 3 3 3 119.69 162.70 16.33 o 4 3 3 32.99 50.88 16.38 o 5 3 3 0.74 -28.20 28.20 o 6 3 3 77.21 85.69 37.08 o 7 3 3 58.94 70.62 43.31 o 8 3 3 53.53 50.49 71.95 o -8 4 3 40.65 78.79 52.44 o -7 4 3 14.76 20.91 43.65 o -6 4 3 22.47 35.15 37.57 o -5 4 3 1440.98 1413.52 70.63 o -4 4 3 1570.59 1579.31 47.48 o -3 4 3 1562.12 1636.79 46.15 o -2 4 3 1281.34 1349.09 69.24 o -1 4 3 1587.67 1700.53 49.33 o 0 4 3 115.44 141.05 13.50 o 1 4 3 2251.54 2238.44 38.35 o 2 4 3 454.95 493.50 16.32 o 3 4 3 91.27 72.75 20.05 o 4 4 3 0.25 -8.38 23.78 o 5 4 3 605.82 568.77 50.53 o 6 4 3 117.51 112.91 44.88 o 7 4 3 129.84 156.76 77.10 o 8 4 3 4.22 36.22 48.33 o -7 5 3 79.34 112.26 52.31 o -6 5 3 142.73 132.09 44.41 o -5 5 3 102.53 161.10 40.02 o -4 5 3 1059.57 1010.86 60.71 o -3 5 3 216.43 228.00 25.80 o -2 5 3 433.04 476.83 32.67 o -1 5 3 559.72 602.35 27.44 o 0 5 3 0.82 -7.84 11.68 o 1 5 3 2328.74 2286.26 43.73 o 2 5 3 616.32 598.92 49.83 o 3 5 3 477.98 478.28 31.23 o 4 5 3 672.09 699.18 39.27 o 5 5 3 20.31 -3.09 36.43 o 6 5 3 65.15 110.53 45.79 o 7 5 3 12.62 50.58 50.26 o -7 6 3 5.98 -7.25 49.38 o -6 6 3 46.99 29.93 63.87 o -5 6 3 619.70 606.41 56.34 o -4 6 3 0.69 20.84 33.94 o -3 6 3 751.98 779.76 39.28 o -2 6 3 84.39 50.06 22.89 o -1 6 3 636.71 639.31 71.73 o 0 6 3 79.34 135.75 22.90 o 1 6 3 945.15 956.94 39.50 o 2 6 3 404.34 412.70 40.99 o 3 6 3 343.40 400.21 40.58 o 4 6 3 216.17 256.12 44.21 o 5 6 3 362.73 428.69 76.57 o 6 6 3 57.62 107.48 46.40 o 7 6 3 182.83 263.59 57.14 o -6 7 3 110.05 85.34 111.79 o -5 7 3 62.26 95.84 42.03 o -4 7 3 34.02 -30.59 30.59 o -3 7 3 187.70 225.86 38.86 o -2 7 3 18.90 52.82 32.55 o -1 7 3 512.58 463.34 33.65 o 0 7 3 121.72 104.48 24.84 o 1 7 3 3.88 -9.77 29.20 o 2 7 3 6.20 41.23 32.53 o 3 7 3 43.09 39.49 24.55 o 4 7 3 10.50 59.45 28.54 o 5 7 3 25.47 19.62 40.60 o 6 7 3 291.98 298.20 55.83 o -5 8 3 0.78 -11.08 35.57 o -4 8 3 512.45 714.20 90.81 o -3 8 3 4.15 25.43 37.93 o -2 8 3 112.79 73.06 35.83 o -1 8 3 659.45 579.22 71.31 o 0 8 3 252.49 256.57 41.46 o 1 8 3 55.11 73.43 37.52 o 2 8 3 922.82 944.15 61.35 o 3 8 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