# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # #_reflns_d_resolution_high 0.8402 # #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 11.4483 #_cell_length_b 12.0983 #_cell_length_c 19.3049 #_cell_angle_alpha 90.000 #_cell_angle_beta 106.298 #_cell_angle_gamma 90.000 # data_chris _shelx_title ' chris in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 603.09 _exptl_crystal_F_000 1536.00 _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 103188.12 94185.20 1102.03 o 3 0 0 363715.75 277880.00 3852.17 x 4 0 0 7501.20 6777.89 276.33 o 5 0 0 15646.90 16069.16 305.94 o 6 0 0 102302.48 100614.86 618.70 o 7 0 0 49543.07 50081.75 476.84 o 8 0 0 2978.58 3052.89 130.01 o 9 0 0 8563.76 8711.95 227.96 o 10 0 0 24317.23 25081.11 605.29 o 11 0 0 656.11 779.77 93.05 o 12 0 0 765.89 774.74 97.37 o 13 0 0 13818.11 13167.96 1049.40 o 2 1 0 22256.61 22918.94 730.30 o 3 1 0 38473.62 39557.02 690.82 o 4 1 0 10867.70 10974.79 279.62 o 5 1 0 0.53 -37.22 37.22 o 6 1 0 26821.74 27468.48 569.11 o 7 1 0 3039.14 3222.55 148.03 o 8 1 0 2520.19 2551.51 148.03 o 9 1 0 15310.23 15725.56 304.70 o 10 1 0 797.81 948.73 92.11 o 11 1 0 2114.92 2162.34 299.36 o 12 1 0 1677.82 1752.09 130.26 o 13 1 0 1065.21 900.56 89.51 o 0 2 0 57737.29 55423.93 335.54 o 1 2 0 4523.04 4897.42 148.03 o 2 2 0 20693.30 21337.85 503.32 o 3 2 0 25554.93 26482.67 225.60 o 4 2 0 73.43 108.34 34.66 o 5 2 0 4.61 87.72 69.08 o 6 2 0 16853.16 17170.64 664.51 o 7 2 0 2196.59 2109.31 243.43 o 8 2 0 43.42 52.63 125.01 o 9 2 0 14943.15 15009.92 300.04 o 10 2 0 558.08 553.39 88.82 o 11 2 0 532.02 498.99 88.03 o 12 2 0 7642.89 7779.59 258.17 o 1 3 0 71033.66 69277.38 746.75 o 2 3 0 29421.72 29694.27 572.40 o 3 3 0 2858.35 2534.41 74.44 o 4 3 0 14446.09 14030.24 240.14 o 5 3 0 929.52 1117.28 67.34 o 6 3 0 1048.17 997.03 69.78 o 7 3 0 1909.92 1899.55 174.35 o 8 3 0 1039.78 1078.71 90.63 o 9 3 0 99.20 147.38 101.98 o 10 3 0 335.76 443.72 74.00 o 11 3 0 1687.37 1863.93 133.96 o 12 3 0 1.91 130.45 101.98 o 0 4 0 15758.88 16046.89 236.85 o 1 4 0 60770.06 60234.15 346.57 o 2 4 0 121635.60 118145.62 2006.68 o 3 4 0 11752.52 12520.12 169.76 o 4 4 0 6054.42 5917.22 130.01 o 5 4 0 96254.81 92404.54 1789.57 o 6 4 0 180.01 219.40 46.52 o 7 4 0 596.44 669.11 69.78 o 8 4 0 45740.27 46136.85 838.86 o 9 4 0 419.45 496.10 115.14 o 10 4 0 27.90 117.17 48.68 o 11 4 0 16305.19 16208.45 358.22 o 12 4 0 2121.45 2360.47 157.97 o 1 5 0 1587.04 1728.17 164.48 o 2 5 0 247.47 411.23 95.40 o 3 5 0 213.37 253.85 39.34 o 4 5 0 93.17 131.80 75.66 o 5 5 0 60.07 33.40 29.97 o 6 5 0 1467.96 1650.16 90.63 o 7 5 0 365.52 283.40 105.27 o 8 5 0 5585.37 5534.08 378.31 o 9 5 0 2073.09 1964.06 125.61 o 10 5 0 645.72 679.37 81.31 o 11 5 0 3571.08 3688.99 179.07 o 12 5 0 154.38 100.44 85.53 o 0 6 0 10.18 52.63 39.48 o 1 6 0 13087.51 12539.12 256.59 o 2 6 0 15272.84 14963.81 312.52 o 3 6 0 1949.68 1863.84 81.31 o 4 6 0 14673.93 14936.20 229.97 o 5 6 0 9773.48 9471.08 195.23 o 6 6 0 137.13 128.30 46.52 o 7 6 0 4385.51 4712.33 167.29 o 8 6 0 11387.79 11336.47 262.57 o 9 6 0 1.16 -25.75 55.96 o 10 6 0 647.04 738.47 99.30 o 11 6 0 7907.32 8494.93 274.37 o 1 7 0 5260.22 5372.23 134.92 o 2 7 0 5090.02 5009.86 167.77 o 3 7 0 2692.14 2787.53 111.85 o 4 7 0 3395.62 3620.45 246.72 o 5 7 0 2.43 49.34 37.22 o 6 7 0 812.12 868.47 78.68 o 7 7 0 224.84 271.89 157.90 o 8 7 0 1455.42 1281.17 151.32 o 9 7 0 151.02 158.63 111.85 o 10 7 0 113.95 13.16 98.69 o 11 7 0 174.81 270.16 75.66 o 0 8 0 6679.62 6520.08 217.12 o 1 8 0 275.16 199.91 46.52 o 2 8 0 797.47 934.44 69.78 o 3 8 0 9258.75 8973.74 195.23 o 4 8 0 228.20 215.92 62.50 o 5 8 0 49.12 173.64 53.35 o 6 8 0 7796.19 7439.68 256.59 o 7 8 0 1590.83 1390.98 138.17 o 8 8 0 581.00 689.98 121.72 o 9 8 0 2384.27 2387.48 407.92 o 10 8 0 3151.45 3020.81 172.13 o 1 9 0 8845.36 8711.00 210.54 o 2 9 0 6613.79 7085.20 179.07 o 3 9 0 1878.04 2100.69 125.01 o 4 9 0 2192.78 2239.81 109.25 o 5 9 0 728.91 704.60 74.00 o 6 9 0 386.01 422.88 67.34 o 7 9 0 920.91 824.14 203.96 o 8 9 0 103.83 171.79 62.68 o 9 9 0 1358.04 1444.86 217.12 o 10 9 0 285.13 67.38 67.34 o 0 10 0 20507.62 20731.34 453.97 o 1 10 0 4796.49 4785.43 160.45 o 2 10 0 2973.80 2720.47 157.90 o 3 10 0 20501.03 21100.90 332.61 o 4 10 0 2703.02 2605.48 131.59 o 5 10 0 713.22 801.07 90.63 o 6 10 0 13603.40 13942.14 539.50 o 7 10 0 8397.64 9090.23 265.06 o 8 10 0 792.93 891.62 102.03 o 9 10 0 4873.19 4600.23 417.78 o 1 11 0 10.37 72.37 62.50 o 2 11 0 636.59 568.52 72.00 o 3 11 0 591.85 462.90 74.44 o 4 11 0 79.38 92.11 59.94 o 5 11 0 51.29 -10.17 190.80 o 6 11 0 208.72 332.99 72.00 o 7 11 0 513.85 499.81 148.03 o 8 11 0 519.44 535.70 102.03 o 0 12 0 4281.91 4125.21 230.28 o 1 12 0 226.40 113.87 59.94 o 2 12 0 2731.10 2683.89 213.83 o 3 12 0 265.57 314.46 95.40 o 4 12 0 302.18 360.17 80.52 o 5 12 0 787.66 717.49 104.60 o 6 12 0 760.35 805.85 104.60 o 7 12 0 363.70 519.90 157.90 o 1 13 0 7685.73 8025.04 248.60 o 2 13 0 3354.95 3535.81 174.41 o 3 13 0 1987.69 2145.66 146.49 o 4 13 0 10011.03 9832.70 288.44 o 5 13 0 136.75 213.58 141.45 o 0 14 0 1153.31 1190.85 177.64 o 1 14 0 7559.33 7994.42 427.65 o 2 14 0 9009.71 9520.91 292.65 o 3 14 0 1349.59 1345.85 127.87 o -13 1 1 3867.45 3822.57 276.33 o -12 1 1 352.33 118.43 78.95 o -11 1 1 3286.67 3309.38 236.85 o -10 1 1 7145.72 7178.00 309.23 o -9 1 1 5095.17 5223.96 256.59 o -8 1 1 4812.70 4493.65 217.12 o -7 1 1 6869.86 7085.90 243.43 o -6 1 1 18902.49 19408.90 368.44 o -5 1 1 2344.91 2822.52 138.17 o -4 1 1 5849.49 5427.91 164.48 o -3 1 1 57847.26 58318.82 473.71 o -2 1 1 3439.26 3763.35 98.69 o 2 1 1 9543.49 9770.25 157.90 o 3 1 1 163491.94 147935.33 842.15 o 4 1 1 1084.78 1263.22 85.53 o 5 1 1 166.70 230.28 65.79 o 6 1 1 37981.07 38344.10 519.76 o 7 1 1 581.27 1013.21 111.85 o 8 1 1 116.54 203.96 72.37 o 9 1 1 14214.98 13921.78 407.92 o 10 1 1 2323.22 2381.70 197.38 o 11 1 1 70.14 13.16 72.37 o 12 1 1 4627.62 5013.42 289.49 o -13 2 1 625.97 690.83 144.74 o -12 2 1 3452.29 3815.99 263.17 o -11 2 1 7820.79 7671.45 348.70 o -10 2 1 1209.47 1019.79 144.74 o -9 2 1 4734.16 4421.28 236.85 o -8 2 1 19924.10 19382.59 447.39 o -7 2 1 5101.66 5401.60 217.12 o -6 2 1 10568.76 10901.88 276.33 o -5 2 1 45111.78 47212.98 552.66 o -4 2 1 7542.49 7763.56 190.80 o -3 2 1 3726.11 3526.50 118.43 o -2 2 1 42464.73 43094.34 361.86 o -1 2 1 30180.64 30685.80 256.59 o 0 2 1 2002.75 1763.25 59.21 o 1 2 1 24307.93 24106.52 236.85 o 2 2 1 122122.05 113019.03 651.35 o 3 2 1 2571.47 2565.92 105.27 o 4 2 1 3793.83 4026.52 144.74 o 5 2 1 22282.95 22382.74 361.86 o 6 2 1 2460.20 2190.90 131.59 o 7 2 1 506.63 526.34 92.11 o 8 2 1 7591.00 7875.41 296.07 o 9 2 1 6144.27 5270.01 263.17 o 10 2 1 142.78 46.06 78.95 o 11 2 1 473.59 644.77 118.43 o 12 2 1 1219.69 1098.74 157.90 o -12 3 1 1216.31 1565.87 177.64 o -11 3 1 2629.77 2684.35 217.12 o -10 3 1 3493.77 3756.77 243.43 o -9 3 1 293.71 177.64 85.53 o -8 3 1 7961.04 7875.41 296.07 o -7 3 1 13448.12 14079.68 348.70 o -6 3 1 1.10 19.74 52.63 o -5 3 1 80519.05 83135.90 769.78 o -4 3 1 2827.20 2539.61 125.01 o -3 3 1 8399.80 8566.24 190.80 o -2 3 1 94096.24 92346.91 605.29 o -1 3 1 9348.88 9401.80 184.22 o 0 3 1 13056.18 12888.83 203.96 o 1 3 1 121975.46 112413.73 651.35 o 2 3 1 10065.13 10165.00 190.80 o 3 3 1 15642.49 14625.76 250.01 o 4 3 1 38289.93 37462.47 440.81 o 5 3 1 31789.98 31652.96 467.13 o 6 3 1 33667.37 34699.18 519.76 o 7 3 1 604.06 407.92 78.95 o 8 3 1 33007.92 32422.74 592.14 o 9 3 1 7242.27 6605.61 296.07 o 10 3 1 353.73 328.96 98.69 o 11 3 1 11643.19 11901.93 434.23 o 12 3 1 1065.96 1039.53 151.32 o -12 4 1 460.05 506.61 125.01 o -11 4 1 46.09 -59.21 59.21 o -10 4 1 4140.30 4355.49 250.01 o -9 4 1 3137.28 2947.52 210.54 o -8 4 1 511.96 539.50 111.85 o -7 4 1 1679.12 1486.92 131.59 o -6 4 1 11184.88 10316.33 289.49 o -5 4 1 69.52 111.85 52.63 o -4 4 1 2486.00 2539.61 131.59 o -3 4 1 12315.01 12158.53 243.43 o -2 4 1 14469.90 14711.29 243.43 o -1 4 1 84.65 111.85 39.48 o 0 4 1 15409.92 15652.13 230.28 o 1 4 1 17880.36 18086.47 263.17 o 2 4 1 654.26 842.15 72.37 o 3 4 1 75.44 13.16 39.48 o 4 4 1 9685.27 9678.13 230.28 o 5 4 1 8644.70 8868.88 243.43 o 6 4 1 5228.83 5441.07 210.54 o 7 4 1 2962.99 3125.16 177.64 o 8 4 1 394.88 388.18 85.53 o 9 4 1 37.74 131.59 78.95 o 10 4 1 1194.46 1302.70 157.90 o 11 4 1 1930.29 1993.52 203.96 o 12 4 1 550.29 348.70 138.17 o -12 5 1 842.92 710.56 144.74 o -11 5 1 7887.18 7322.75 355.28 o -10 5 1 425.38 236.85 98.69 o -9 5 1 624.70 480.29 111.85 o -8 5 1 12934.42 13086.21 388.18 o -7 5 1 4644.82 4473.92 210.54 o -6 5 1 407.42 335.54 72.37 o -5 5 1 11370.86 11355.85 289.49 o -4 5 1 8046.95 7375.38 217.12 o -3 5 1 1113.13 1269.80 98.69 o -2 5 1 3302.46 2993.58 125.01 o -1 5 1 13305.73 13138.84 250.01 o 0 5 1 2292.14 2651.45 111.85 o 1 5 1 11175.77 11290.06 223.70 o 2 5 1 7988.07 7553.02 190.80 o 3 5 1 4844.30 4500.23 157.90 o 4 5 1 15525.87 15158.68 309.23 o 5 5 1 2749.15 2572.50 144.74 o 6 5 1 1839.92 1848.78 138.17 o 7 5 1 15076.72 14915.25 388.18 o 8 5 1 5704.91 5612.13 250.01 o 9 5 1 1736.99 1467.18 144.74 o 10 5 1 9592.41 10276.85 388.18 o 11 5 1 2494.77 2875.15 217.12 o 12 5 1 10.39 13.16 85.53 o -12 6 1 1501.93 1467.18 197.38 o -11 6 1 2.98 -111.85 190.80 o -10 6 1 6710.48 6441.12 328.96 o -9 6 1 6131.17 6375.33 309.23 o -8 6 1 976.01 881.62 118.43 o -7 6 1 2133.52 2315.91 171.06 o -6 6 1 21456.10 22645.91 467.13 o -5 6 1 845.19 1164.53 105.27 o -4 6 1 286.95 421.07 72.37 o -3 6 1 51026.86 49785.48 572.40 o -2 6 1 530.79 697.40 78.95 o -1 6 1 6370.00 6414.81 190.80 o 0 6 1 58125.89 57299.03 578.98 o 1 6 1 16711.43 17356.16 315.81 o 2 6 1 7908.99 7730.67 210.54 o 3 6 1 14843.90 14507.33 296.07 o 4 6 1 40217.94 37074.29 506.61 o 5 6 1 6060.22 6039.79 223.70 o 6 6 1 838.11 730.30 111.85 o 7 6 1 46892.17 47147.19 710.56 o 8 6 1 649.75 631.61 105.27 o 9 6 1 5011.46 5434.49 276.33 o 10 6 1 5886.11 6092.42 302.65 o 11 6 1 16.63 105.27 78.95 o -11 7 1 18.86 26.32 92.11 o -10 7 1 7305.54 7428.02 342.12 o -9 7 1 3690.79 3934.42 256.59 o -8 7 1 3586.45 4197.59 250.01 o -7 7 1 21562.64 21560.33 513.18 o -6 7 1 718.65 960.58 118.43 o -5 7 1 36403.37 35982.13 572.40 o -4 7 1 16692.58 16757.45 361.86 o -3 7 1 5701.50 5631.87 210.54 o -2 7 1 64150.19 64279.66 671.09 o -1 7 1 4183.41 4197.59 164.48 o 0 7 1 30866.01 31501.64 460.55 o 1 7 1 57687.74 56035.80 631.61 o 2 7 1 2123.27 1993.52 125.01 o 3 7 1 38484.11 38436.21 526.34 o 4 7 1 19680.57 19474.70 394.76 o 5 7 1 7943.36 8164.90 269.75 o 6 7 1 21332.31 20264.21 453.97 o 7 7 1 2149.37 1723.77 164.48 o 8 7 1 6796.56 7066.16 302.65 o 9 7 1 7458.45 7460.91 335.54 o 10 7 1 531.46 552.66 125.01 o 11 7 1 4602.06 5033.16 309.23 o -11 8 1 3914.72 3914.68 289.49 o -10 8 1 138.77 98.69 111.85 o -9 8 1 2306.34 2276.43 203.96 o -8 8 1 11064.24 11855.88 414.50 o -7 8 1 1036.86 1164.53 138.17 o -6 8 1 596.67 460.55 92.11 o -5 8 1 19521.21 18402.27 427.65 o -4 8 1 8719.68 8592.55 282.91 o -3 8 1 417.75 368.44 72.37 o -2 8 1 11947.47 12000.62 309.23 o -1 8 1 16274.83 16967.99 355.28 o 0 8 1 298.05 243.43 65.79 o 1 8 1 5396.08 5250.27 197.38 o 2 8 1 8515.10 8717.56 256.59 o 3 8 1 4505.72 4585.76 190.80 o 4 8 1 1304.81 1296.12 118.43 o 5 8 1 543.85 328.96 92.11 o 6 8 1 4352.62 4427.86 230.28 o 7 8 1 343.79 375.02 105.27 o 8 8 1 392.93 342.12 98.69 o 9 8 1 5359.45 5020.00 282.91 o 10 8 1 96.55 138.17 92.11 o -10 9 1 468.54 519.76 118.43 o -9 9 1 2683.11 3144.90 250.01 o -8 9 1 633.34 730.30 125.01 o -7 9 1 611.07 539.50 118.43 o -6 9 1 6432.81 6283.22 289.49 o -5 9 1 16.64 26.32 78.95 o -4 9 1 303.84 486.87 92.11 o -3 9 1 9034.93 9132.05 289.49 o -2 9 1 1525.12 1638.24 138.17 o -1 9 1 378.67 361.86 78.95 o 0 9 1 4524.69 4585.76 197.38 o 1 9 1 5744.68 5691.08 217.12 o 2 9 1 4634.51 4598.92 203.96 o 3 9 1 417.90 460.55 78.95 o 4 9 1 1868.84 1822.46 138.17 o 5 9 1 14694.63 15579.76 421.07 o 6 9 1 620.62 565.82 111.85 o 7 9 1 354.34 328.96 85.53 o 8 9 1 6516.24 6750.35 322.39 o 9 9 1 1829.29 1789.57 184.22 o 10 9 1 185.01 315.81 118.43 o -9 10 1 950.44 671.09 144.74 o -8 10 1 4778.77 5020.00 296.07 o -7 10 1 802.89 763.20 138.17 o -6 10 1 5078.98 4546.29 263.17 o -5 10 1 3606.54 3533.08 223.70 o -4 10 1 8358.95 8059.63 302.65 o -3 10 1 10052.79 10474.23 342.12 o -2 10 1 8.39 65.79 65.79 o -1 10 1 20651.36 19461.54 434.23 o 0 10 1 4922.61 4513.39 217.12 o 1 10 1 2335.09 2236.96 157.90 o 2 10 1 21064.80 19902.35 440.81 o 3 10 1 1761.41 1697.46 144.74 o 4 10 1 8673.11 8783.35 322.39 o 5 10 1 14120.64 13145.42 414.50 o 6 10 1 978.39 1013.21 144.74 o 7 10 1 7299.22 7776.72 348.70 o 8 10 1 1698.12 1704.04 184.22 o 9 10 1 2413.61 2368.54 223.70 o -8 11 1 668.28 848.73 144.74 o -7 11 1 10019.43 10197.90 421.07 o -6 11 1 44.13 26.32 78.95 o -5 11 1 5120.02 5638.45 296.07 o -4 11 1 18138.05 18435.17 500.03 o -3 11 1 3360.79 3743.62 223.70 o -2 11 1 16363.87 16000.83 427.65 o -1 11 1 7288.66 6967.47 289.49 o 0 11 1 12973.19 13415.17 394.76 o 1 11 1 3800.20 3434.39 203.96 o 2 11 1 2241.79 2046.16 171.06 o 3 11 1 10952.52 11079.52 368.44 o 4 11 1 393.94 500.03 105.27 o 5 11 1 39.14 65.79 78.95 o 6 11 1 10142.72 10171.58 394.76 o 7 11 1 267.79 302.65 118.43 o 8 11 1 1059.62 1190.85 164.48 o -7 12 1 9065.26 8941.25 414.50 o -6 12 1 330.92 243.43 111.85 o -4 12 1 10340.16 11026.89 407.92 o -3 12 1 1617.20 1717.19 177.64 o -2 12 1 15.00 157.90 78.95 o -1 12 1 5823.05 5862.15 276.33 o 0 12 1 5709.18 5316.07 263.17 o 1 12 1 3431.69 3598.87 223.70 o 2 12 1 1940.99 1789.57 171.06 o 3 12 1 1077.30 1079.00 151.32 o 4 12 1 3108.25 3342.28 243.43 o 5 12 1 1342.31 1414.55 164.48 o 6 12 1 13.56 13.16 92.11 o 7 12 1 658.58 703.98 138.17 o -5 13 1 1225.88 1434.29 184.22 o -4 13 1 36.99 -78.95 78.95 o -3 13 1 34.80 0.00 78.95 o -2 13 1 643.73 921.10 164.48 o -1 13 1 106.78 0.00 92.11 o 0 13 1 31.09 0.00 85.53 o 1 13 1 810.93 625.03 125.01 o 2 13 1 944.98 1322.44 157.90 o 3 13 1 452.07 296.07 111.85 o 4 13 1 1311.17 1125.06 171.06 o 5 13 1 50.62 -85.53 85.53 o -3 14 1 939.80 809.25 157.90 o -2 14 1 421.97 269.75 125.01 o -1 14 1 3681.41 3671.24 276.33 o 0 14 1 2.06 39.48 85.53 o 1 14 1 328.14 256.59 111.85 o 2 14 1 1504.88 1552.71 190.80 o -13 0 2 65.12 98.69 98.69 o -12 0 2 11679.34 11651.92 440.81 o -11 0 2 26.63 -13.16 65.79 o -10 0 2 1292.91 1315.86 144.74 o -9 0 2 21507.20 21803.76 493.45 o -8 0 2 1412.70 1638.24 131.59 o -7 0 2 7651.12 7039.84 236.85 o -6 0 2 29973.73 30521.32 467.13 o -5 0 2 4031.04 3980.47 157.90 o -4 0 2 26063.82 26053.98 342.12 o -3 0 2 22947.69 24185.47 289.49 o -2 0 2 2399.99 2322.49 72.37 o 1 0 2 51705.07 49884.17 335.54 o 2 0 2 25325.22 25218.42 282.91 o 3 0 2 28674.07 28909.40 348.70 o 4 0 2 80645.59 77280.33 664.51 o 5 0 2 243.43 276.33 59.21 o 6 0 2 56771.58 56825.32 677.67 o 7 0 2 23436.25 24185.47 473.71 o 8 0 2 2603.03 3065.95 190.80 o 9 0 2 29528.60 31705.59 625.03 o 10 0 2 3981.66 4079.16 243.43 o 11 0 2 7764.58 7520.13 355.28 o 12 0 2 6618.47 7329.33 355.28 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