# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' grig2_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 444.83 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7108 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.3373 _cell_length_b 10.1342 _cell_length_c 17.5070 _cell_angle_alpha 90.000 _cell_angle_beta 97.655 _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 0 690.75 730.80 55.31 o 4 0 0 46776.21 47218.31 604.87 o 6 0 0 3451.04 3605.15 169.77 o 8 0 0 16885.81 16709.49 438.10 o 10 0 0 15997.14 16207.69 531.73 o 12 0 0 4477.53 5078.63 354.04 o 3 1 0 31735.83 32718.56 408.16 o 4 1 0 659.31 757.16 51.77 o 5 1 0 8483.26 8759.99 154.80 o 6 1 0 4853.12 4976.27 169.15 o 7 1 0 18333.57 18177.51 266.18 o 8 1 0 1786.37 1913.09 113.88 o 9 1 0 1470.30 1422.87 123.24 o 10 1 0 4238.06 4161.46 208.98 o 11 1 0 9625.06 9683.32 302.09 o 12 1 0 760.91 932.37 200.98 o 0 2 0 1871.16 2016.09 71.84 o 1 2 0 24628.29 24936.56 243.37 o 2 2 0 2356.24 2634.23 72.01 o 3 2 0 16261.09 16221.89 180.07 o 4 2 0 1941.65 1987.26 69.80 o 5 2 0 36441.62 37283.06 374.45 o 6 2 0 207.17 373.87 67.68 o 7 2 0 1440.44 1469.99 102.18 o 8 2 0 8263.74 8440.67 221.89 o 9 2 0 19435.42 19857.51 364.58 o 10 2 0 1609.63 1698.13 141.05 o 11 2 0 707.91 961.63 147.24 o 12 2 0 1228.15 1302.78 220.90 o 1 3 0 1421.51 1486.84 51.49 o 2 3 0 72793.80 73216.69 604.24 o 3 3 0 435.51 475.46 39.43 o 4 3 0 6178.87 6557.73 143.87 o 5 3 0 766.28 846.48 80.09 o 6 3 0 36039.34 36114.04 438.65 o 7 3 0 678.51 664.42 102.81 o 8 3 0 5788.67 5851.17 189.32 o 9 3 0 209.97 252.70 102.94 o 10 3 0 12054.84 11930.37 367.70 o 11 3 0 2.78 14.33 150.49 o 12 3 0 6240.80 6837.25 350.64 o 0 4 0 55561.01 57910.79 698.71 o 1 4 0 30663.87 31131.93 331.86 o 2 4 0 280.21 376.69 44.01 o 3 4 0 14586.36 14607.33 203.39 o 4 4 0 11920.38 11912.60 168.83 o 5 4 0 19118.68 18924.30 278.73 o 6 4 0 451.57 387.56 89.80 o 7 4 0 1531.92 1599.12 121.63 o 8 4 0 6679.48 6834.15 204.57 o 9 4 0 13278.50 13120.52 288.26 o 10 4 0 2933.47 2988.99 236.82 o 11 4 0 23.29 113.51 144.77 o 12 4 0 1892.42 2041.94 252.06 o 1 5 0 33047.46 33333.50 328.35 o 2 5 0 9288.96 9112.80 144.59 o 3 5 0 27373.91 26919.23 292.17 o 4 5 0 1049.19 1054.13 67.00 o 5 5 0 4036.75 4106.46 143.74 o 6 5 0 2299.96 2340.20 128.74 o 7 5 0 26160.76 25553.44 374.07 o 8 5 0 387.26 362.29 122.90 o 9 5 0 84.30 24.73 116.56 o 10 5 0 2811.91 3015.52 205.00 o 11 5 0 10312.92 10174.79 352.07 o 12 5 0 994.56 1200.32 227.15 o 0 6 0 53562.22 52874.95 692.79 o 1 6 0 716.50 861.59 67.49 o 2 6 0 3771.25 3778.18 110.02 o 3 6 0 1687.53 1768.41 83.57 o 4 6 0 22487.73 22116.19 274.48 o 5 6 0 194.22 221.65 67.88 o 6 6 0 2313.81 2276.23 140.95 o 7 6 0 136.47 144.36 107.86 o 8 6 0 17241.28 16818.00 451.67 o 9 6 0 273.78 56.36 121.21 o 10 6 0 5415.65 5685.78 267.17 o 11 6 0 111.99 341.23 161.56 o 1 7 0 4048.24 3877.54 212.07 o 2 7 0 13175.05 12792.90 253.88 o 3 7 0 12803.45 12817.58 208.04 o 4 7 0 299.37 302.89 73.63 o 5 7 0 3380.24 3282.80 272.20 o 6 7 0 5770.17 5778.13 296.00 o 7 7 0 12056.01 11894.27 524.76 o 8 7 0 1952.13 1787.04 168.79 o 9 7 0 589.61 758.11 150.22 o 10 7 0 3495.76 3462.20 234.18 o 11 7 0 5406.69 5874.99 294.67 o 0 8 0 5781.77 5591.27 212.06 o 1 8 0 16274.70 16291.26 243.25 o 2 8 0 892.82 1103.02 88.78 o 3 8 0 7539.96 7359.24 171.07 o 4 8 0 1906.16 1996.02 137.93 o 5 8 0 34083.60 33512.89 699.85 o 6 8 0 38.54 99.24 121.53 o 7 8 0 1024.52 1279.97 190.77 o 8 8 0 2194.67 2205.48 243.29 o 9 8 0 11067.60 10724.80 348.48 o 10 8 0 1163.03 1054.49 185.41 o 1 9 0 37.11 64.08 68.50 o 2 9 0 30707.08 30425.99 396.62 o 3 9 0 31.32 169.63 72.20 o 4 9 0 873.24 915.95 132.73 o 5 9 0 63.01 175.65 114.26 o 6 9 0 10021.61 10451.23 310.14 o 7 9 0 201.06 355.59 132.16 o 8 9 0 2978.43 3250.90 220.27 o 9 9 0 74.39 -9.06 141.38 o 10 9 0 6324.17 6856.37 315.04 o 0 10 0 8023.67 8111.29 313.35 o 1 10 0 4746.15 5075.77 168.82 o 2 10 0 30.25 128.88 84.51 o 3 10 0 4599.27 4630.69 179.30 o 4 10 0 7756.59 7823.12 262.67 o 5 10 0 7410.08 7610.97 272.39 o 6 10 0 1863.38 1779.35 175.03 o 7 10 0 966.62 1036.97 165.56 o 8 10 0 3575.81 3765.40 244.32 o 9 10 0 3816.28 3400.48 250.10 o 1 11 0 8346.65 8067.03 199.54 o 2 11 0 1822.22 1895.98 135.13 o 3 11 0 9120.32 9336.32 336.02 o 4 11 0 461.37 483.78 137.28 o 5 11 0 2354.36 2335.45 187.88 o 6 11 0 2618.82 2914.62 213.18 o 7 11 0 13065.40 13227.40 644.09 o 8 11 0 112.64 -69.57 251.18 o 0 12 0 13138.37 13243.39 798.88 o 1 12 0 510.76 593.87 134.62 o 2 12 0 247.12 221.29 110.15 o 3 12 0 618.99 595.09 138.63 o 4 12 0 11231.23 11427.72 361.42 o 5 12 0 1003.23 1258.49 177.86 o 6 12 0 757.35 987.90 230.71 o 7 12 0 2.65 -1.61 164.31 o 1 13 0 4179.30 4530.95 236.07 o 2 13 0 7234.15 8079.44 297.76 o 3 13 0 4953.16 5213.91 253.39 o 4 13 0 194.79 282.24 148.24 o 5 13 0 1861.83 1739.11 203.83 o 0 14 0 2671.72 2844.83 304.56 o 1 14 0 2685.96 2612.15 210.83 o 2 14 0 145.24 262.99 176.26 o -13 0 1 2267.80 2728.11 663.92 o -11 0 1 10942.65 11091.14 453.96 o -9 0 1 36.98 -178.07 178.07 o -7 0 1 34746.53 34728.66 558.03 o -5 0 1 8430.37 9189.74 323.06 o -3 0 1 80958.71 83236.52 957.65 o -1 0 1 41290.77 43940.57 439.76 o 3 0 1 30836.99 32312.63 553.80 o 5 0 1 10781.54 11283.13 298.02 o 7 0 1 18556.07 18068.52 378.25 o 9 0 1 6717.88 6532.88 268.56 o 11 0 1 14719.68 14638.92 516.01 o -13 1 1 1816.35 1764.15 245.14 o -12 1 1 3011.31 3190.21 253.37 o -11 1 1 713.49 639.81 231.57 o -10 1 1 7263.14 7749.46 465.65 o -9 1 1 6688.46 6787.78 209.77 o -8 1 1 11886.78 11813.05 224.99 o -7 1 1 3.36 -26.53 74.88 o -6 1 1 8402.98 8676.30 169.28 o -5 1 1 19268.74 20180.79 251.48 o -4 1 1 18293.86 17864.88 204.38 o -3 1 1 3273.90 3610.42 78.91 o -2 1 1 2820.73 2943.97 87.44 o -1 1 1 20957.82 21785.21 241.04 o 0 1 1 62342.75 65649.66 482.90 o 2 1 1 66.25 70.57 39.30 o 3 1 1 18974.77 19221.51 204.54 o 4 1 1 39684.96 40076.16 376.93 o 5 1 1 11172.86 11396.81 177.86 o 6 1 1 816.45 892.28 78.73 o 7 1 1 2182.53 2098.56 112.01 o 8 1 1 23083.13 23236.70 322.55 o 9 1 1 9431.62 9483.09 242.57 o 10 1 1 769.42 691.51 130.03 o 11 1 1 478.41 506.10 131.73 o 12 1 1 6421.29 7033.18 446.04 o -12 2 1 5903.25 6249.43 418.30 o -11 2 1 4436.75 4938.04 230.63 o -10 2 1 6942.98 7130.59 228.25 o -9 2 1 114.17 62.77 97.11 o -8 2 1 13472.38 13676.82 276.54 o -7 2 1 5312.15 5426.43 181.95 o -6 2 1 22590.28 22954.29 324.68 o -5 2 1 63.67 145.89 65.91 o -4 2 1 7453.73 7511.46 147.61 o -3 2 1 8019.43 7945.75 140.14 o -2 2 1 39925.93 41012.61 394.72 o 0 2 1 2566.88 2664.36 61.99 o 1 2 1 54487.89 57082.85 625.05 o 2 2 1 75734.98 78798.85 586.38 o 3 2 1 11900.80 12522.25 176.42 o 4 2 1 930.07 1115.42 58.89 o 5 2 1 6113.57 6205.22 134.66 o 6 2 1 24675.09 24771.75 301.21 o 7 2 1 7020.22 6951.14 175.05 o 8 2 1 1997.07 1858.60 123.69 o 9 2 1 486.05 506.64 137.91 o 10 2 1 12523.18 13175.77 338.51 o 11 2 1 3460.57 3502.18 253.80 o 12 2 1 2637.64 2713.88 257.00 o -12 3 1 89.62 -171.56 211.66 o -11 3 1 147.46 93.23 158.16 o -10 3 1 4.91 -89.79 89.79 o -9 3 1 24175.01 23734.17 387.99 o -8 3 1 634.35 732.82 101.77 o -7 3 1 253.81 259.70 93.13 o -6 3 1 574.20 610.11 90.40 o -5 3 1 32280.97 31600.16 382.06 o -4 3 1 2.20 32.27 54.73 o -3 3 1 13866.30 13833.69 219.49 o -1 3 1 61969.21 63248.42 622.10 o 0 3 1 2551.60 2670.58 68.95 o 1 3 1 17998.78 17827.48 206.45 o 2 3 1 1008.13 1034.71 45.37 o 3 3 1 38725.43 39664.96 365.48 o 4 3 1 375.02 558.76 53.60 o 5 3 1 20466.14 20290.24 244.24 o 6 3 1 4.01 -34.58 57.35 o 7 3 1 2304.41 2493.23 153.85 o 8 3 1 947.55 942.79 124.70 o 9 3 1 16912.29 16886.33 320.28 o 10 3 1 3.38 -40.04 120.77 o 11 3 1 1047.85 1190.29 200.47 o 12 3 1 85.13 14.41 167.98 o -12 4 1 6125.21 6042.82 344.98 o -11 4 1 3453.94 3365.73 316.18 o -10 4 1 5147.71 4678.11 234.00 o -9 4 1 70.34 110.32 99.47 o -8 4 1 6163.87 5981.02 226.81 o -7 4 1 6104.68 6018.53 214.52 o -6 4 1 16339.78 16686.82 281.33 o -5 4 1 4.68 2.49 76.72 o -4 4 1 7796.04 7817.87 168.32 o -3 4 1 15530.46 15679.39 248.61 o -2 4 1 41420.92 41781.44 383.14 o -1 4 1 11361.97 11775.97 150.42 o 0 4 1 11371.66 11757.40 148.85 o 1 4 1 28207.56 29011.29 281.11 o 2 4 1 59855.55 60518.14 588.12 o 3 4 1 13903.16 14279.87 180.03 o 4 4 1 73.33 99.19 54.80 o 5 4 1 9369.39 9500.25 189.99 o 6 4 1 16716.24 16556.34 272.73 o 7 4 1 11989.28 11768.68 243.24 o 8 4 1 1537.78 1562.43 118.31 o 9 4 1 1707.15 1808.25 197.47 o 10 4 1 12535.54 12365.33 348.90 o 11 4 1 3103.57 3148.39 225.07 o 12 4 1 2816.09 2776.22 479.08 o -12 5 1 2471.68 2406.89 264.07 o -11 5 1 14.04 4.56 140.23 o -10 5 1 6889.57 6842.36 281.08 o -9 5 1 2008.40 2038.35 173.57 o -8 5 1 14473.22 14532.04 292.30 o -7 5 1 286.55 279.55 89.91 o -6 5 1 8741.12 8553.38 213.28 o -5 5 1 5165.49 4741.88 175.05 o -4 5 1 20202.71 19530.23 370.55 o -3 5 1 774.38 860.85 64.03 o -2 5 1 1750.64 1834.83 71.58 o -1 5 1 4399.17 4153.93 98.85 o 0 5 1 39245.52 37784.69 360.54 o 1 5 1 5572.33 5562.40 109.70 o 2 5 1 229.02 241.89 48.38 o 3 5 1 4167.89 4251.22 119.26 o 4 5 1 29181.28 29189.63 316.24 o 5 5 1 2692.43 2680.80 100.18 o 6 5 1 445.50 429.10 91.13 o 7 5 1 3387.53 3521.06 145.68 o 8 5 1 14152.27 13285.71 334.08 o 9 5 1 1184.91 1418.34 160.00 o 10 5 1 937.58 789.43 156.60 o 11 5 1 313.39 353.03 161.60 o 12 5 1 5714.87 5657.88 401.56 o -11 6 1 11920.74 11653.92 381.19 o -10 6 1 345.86 285.12 144.44 o -9 6 1 7.72 -82.56 114.21 o -8 6 1 338.60 269.14 130.93 o -7 6 1 32370.18 31937.45 440.45 o -6 6 1 1339.78 1576.95 128.45 o -5 6 1 1193.88 1310.79 114.71 o -4 6 1 1803.29 1818.58 112.83 o -3 6 1 31326.75 32263.28 391.14 o -2 6 1 3.08 34.56 52.01 o -1 6 1 12246.77 11975.87 179.57 o 0 6 1 160.28 120.76 51.54 o 1 6 1 32821.90 32792.35 339.91 o 2 6 1 751.44 902.58 81.64 o 3 6 1 13547.20 13338.69 197.11 o 4 6 1 41.04 -55.28 55.28 o 5 6 1 12074.21 11979.98 194.00 o 6 6 1 1623.01 1470.65 137.60 o 7 6 1 13167.61 13275.99 327.28 o 8 6 1 751.90 751.79 164.67 o 9 6 1 1372.97 1129.00 160.35 o 10 6 1 108.89 59.53 135.73 o 11 6 1 10974.39 11087.68 369.24 o -11 7 1 19.80 89.25 158.09 o -10 7 1 5938.93 6305.10 287.13 o -9 7 1 4473.36 4342.52 262.35 o -8 7 1 8550.28 8191.28 286.65 o -7 7 1 22.77 -105.90 105.90 o -6 7 1 12821.24 12932.68 315.18 o -5 7 1 5942.87 5559.12 176.95 o -4 7 1 14214.29 14059.89 271.27 o -3 7 1 4540.52 4466.29 185.23 o -2 7 1 9021.69 8980.07 171.62 o -1 7 1 9517.33 9181.49 170.44 o 0 7 1 26869.72 26464.77 307.81 o 1 7 1 4167.90 4124.64 131.50 o 2 7 1 715.85 906.58 100.84 o 3 7 1 9089.00 9068.79 174.61 o 4 7 1 28848.25 28094.08 332.30 o 5 7 1 1837.05 1699.50 142.37 o 6 7 1 1120.77 1057.98 130.07 o 7 7 1 982.72 1329.55 151.08 o 8 7 1 10864.84 10516.15 320.06 o 9 7 1 4763.65 4354.54 233.72 o 10 7 1 2833.90 2443.94 214.92 o 11 7 1 240.21 -36.55 175.90 o -10 8 1 3821.75 3796.80 248.79 o -9 8 1 5.72 184.57 145.14 o -8 8 1 8625.17 8813.28 402.60 o -7 8 1 2004.33 2185.64 238.88 o -6 8 1 7651.92 7343.47 259.45 o -5 8 1 887.74 750.91 122.49 o -4 8 1 3066.98 3153.90 121.35 o -3 8 1 3485.19 3515.77 127.27 o -2 8 1 31691.12 31772.67 406.28 o -1 8 1 75.44 158.58 78.33 o 0 8 1 406.01 506.45 83.60 o 1 8 1 2222.16 2084.73 120.94 o 2 8 1 29450.89 28835.56 346.31 o 3 8 1 1642.23 1762.77 98.85 o 4 8 1 11.33 -9.10 76.61 o 5 8 1 495.37 353.38 115.31 o 6 8 1 15254.06 14950.96 353.42 o 7 8 1 1359.65 1385.44 158.25 o 8 8 1 945.92 1183.42 161.61 o 9 8 1 329.07 187.67 200.69 o 10 8 1 8605.66 7674.62 318.04 o -10 9 1 216.39 237.62 224.75 o -9 9 1 8292.39 8232.03 372.98 o -8 9 1 348.23 344.97 144.30 o -7 9 1 469.95 509.19 139.29 o -6 9 1 2057.76 1980.09 171.21 o -5 9 1 19570.48 18653.25 390.96 o -4 9 1 256.14 336.93 89.35 o -3 9 1 4926.76 4695.61 149.46 o -2 9 1 207.86 159.70 70.81 o -1 9 1 22850.22 22305.41 303.48 o 0 9 1 2001.20 1949.67 102.57 o 1 9 1 9269.71 9300.61 189.98 o 2 9 1 320.39 315.17 73.42 o 3 9 1 12803.23 12991.65 265.65 o 4 9 1 876.03 854.11 104.66 o 5 9 1 9041.13 9025.81 279.78 o 6 9 1 19.84 146.89 129.58 o 7 9 1 4520.93 4041.01 221.90 o 8 9 1 517.96 715.22 161.80 o 9 9 1 9331.17 9044.44 341.06 o 10 9 1 752.11 1026.91 195.62 o -9 10 1 33.12 -169.20 169.20 o -8 10 1 1743.03 1648.36 269.84 o -7 10 1 9794.22 10080.85 393.33 o -6 10 1 7348.80 7513.59 284.13 o -5 10 1 300.47 454.65 128.49 o -4 10 1 2892.19 2935.77 184.99 o -3 10 1 6841.14 6911.46 227.77 o -2 10 1 9546.63 10018.55 212.69 o -1 10 1 2304.79 2358.53 117.96 o 0 10 1 1068.58 1103.60 107.45 o 1 10 1 4961.46 5145.09 158.04 o 2 10 1 12382.60 12585.72 271.54 o 3 10 1 1832.97 1956.48 136.74 o 4 10 1 136.76 82.11 112.14 o 5 10 1 2998.71 3009.65 192.18 o 6 10 1 8516.34 8078.95 290.71 o 7 10 1 4209.88 4108.66 237.22 o 8 10 1 276.11 293.84 154.96 o 9 10 1 135.87 -52.72 153.42 o -8 11 1 6836.11 7099.73 371.67 o -7 11 1 16.71 -136.47 136.47 o -6 11 1 4762.31 5482.55 262.70 o -5 11 1 1652.50 1686.14 175.25 o -4 11 1 10018.39 10500.89 312.25 o -3 11 1 105.28 269.29 99.26 o -2 11 1 2047.50 2046.42 146.85 o -1 11 1 2536.48 2486.04 135.95 o 0 11 1 13481.68 13766.94 325.51 o 1 11 1 578.61 612.47 132.84 o 2 11 1 6.31 63.44 117.28 o 3 11 1 1170.83 1054.02 144.33 o 4 11 1 15931.69 15672.51 381.65 o 5 11 1 2433.75 2155.70 187.20 o 6 11 1 414.24 513.56 155.33 o 7 11 1 201.40 267.61 150.49 o 8 11 1 7277.39 6723.32 311.64 o -7 12 1 7948.11 8623.39 345.27 o -6 12 1 140.33 191.71 154.36 o -5 12 1 516.50 660.88 161.33 o -4 12 1 123.54 91.28 131.58 o -3 12 1 12515.74 13479.16 358.84 o -2 12 1 1433.72 1470.36 134.56 o -1 12 1 3233.75 3255.00 167.93 o 0 12 1 46.16 40.98 93.02 o 1 12 1 9986.90 10301.91 265.05 o 2 12 1 1042.85 1188.53 178.82 o 3 12 1 7242.05 7391.44 275.45 o 4 12 1 72.28 12.39 130.01 o 5 12 1 5763.07 6007.57 273.76 o 6 12 1 357.85 380.24 165.46 o -5 13 1 3618.85 3506.49 330.19 o -4 13 1 5722.14 6119.72 280.45 o -3 13 1 1007.28 885.34 211.99 o -2 13 1 905.26 780.83 225.91 o -1 13 1 6498.11 6794.58 373.60 o 0 13 1 6227.60 6362.62 266.46 o 1 13 1 2250.56 2229.41 163.24 o 2 13 1 36.28 -7.49 133.36 o 3 13 1 3195.95 3231.61 216.96 o 4 13 1 4189.86 4541.11 252.62 o 5 13 1 2333.49 2659.51 225.76 o -2 14 1 7845.52 8163.31 374.01 o -1 14 1 107.06 32.99 135.28 o 0 14 1 208.54 -51.81 134.55 o 1 14 1 24.88 -5.80 154.55 o 2 14 1 7767.22 7258.51 357.09 o -12 0 2 366.29 200.98 206.80 o -10 0 2 23259.01 22930.89 654.69 o -8 0 2 11435.15 12156.61 536.96 o -6 0 2 18254.85 18970.44 356.65 o -4 0 2 13334.03 12447.61 232.11 o -2 0 2 74198.13 76892.58 876.82 o 0 0 2 119177.24 122534.64 1285.79 o 2 0 2 6341.43 6488.99 162.85 o 4 0 2 54420.52 55541.89 753.15 o 6 0 2 79.61 103.58 93.77 o 8 0 2 51612.14 51601.33 773.12 o 10 0 2 2251.71 2262.56 254.01 o 12 0 2 11578.16 11068.28 541.18 o -13 1 2 1473.45 1989.51 251.11 o -12 1 2 1564.90 1850.01 188.57 o -11 1 2 8147.47 8534.68 296.42 o -10 1 2 1982.85 2134.69 173.75 o -9 1 2 1057.38 1197.76 121.83 o -8 1 2 6399.59 6517.14 206.80 o -7 1 2 32418.21 32844.64 378.52 o -6 1 2 5060.18 4827.64 133.94 o -5 1 2 507.03 655.06 66.33 o -4 1 2 4646.51 4392.56 131.40 o -3 1 2 26670.04 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