# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 050607cm in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 277.77 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.2076 _cell_length_b 10.4721 _cell_length_c 10.7474 _cell_angle_alpha 97.328 _cell_angle_beta 108.678 _cell_angle_gamma 110.504 _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 15596.75 14513.03 566.95 o 2 0 0 1555.88 1522.06 49.10 o 3 0 0 14878.48 17612.11 520.53 o 4 0 0 429.03 481.17 21.88 o 5 0 0 6.45 29.53 14.45 o 6 0 0 6193.61 6811.41 332.00 o 7 0 0 2227.38 2591.05 151.27 o -9 1 0 221.67 184.43 41.20 o -8 1 0 2319.09 2205.33 132.95 o -7 1 0 139.72 186.06 33.78 o -6 1 0 2845.51 2915.32 153.98 o -5 1 0 19802.09 21072.76 627.90 o -4 1 0 16433.08 17066.62 507.05 o -3 1 0 1135.23 782.39 29.78 o -1 1 0 11916.87 17745.15 504.01 o 0 1 0 19.86 33.92 3.84 o 1 1 0 12495.67 11665.18 589.79 o 2 1 0 63134.17 63149.21 2912.42 o 3 1 0 2914.36 2471.13 80.36 o 4 1 0 238.17 256.38 15.45 o 5 1 0 7276.32 7684.26 368.95 o 6 1 0 106.68 116.26 28.68 o 7 1 0 243.10 327.67 49.55 o 8 1 0 582.67 559.95 64.00 o -9 2 0 1899.70 1778.26 121.05 o -8 2 0 8.09 63.62 27.44 o -7 2 0 477.98 464.57 46.77 o -6 2 0 8657.62 9153.44 257.58 o -5 2 0 20.62 48.92 7.68 o -4 2 0 3752.15 3654.46 195.15 o -3 2 0 33675.71 38038.54 1078.30 o -2 2 0 5620.77 5615.69 165.55 o -1 2 0 134.92 99.81 14.73 o 0 2 0 17683.78 20809.84 614.77 o 1 2 0 15925.26 17144.56 507.61 o 2 2 0 106.17 93.55 27.56 o 3 2 0 234.54 234.57 31.27 o 4 2 0 6250.08 6624.03 320.48 o 5 2 0 42.53 46.22 20.41 o 6 2 0 255.70 303.63 46.15 o 7 2 0 2534.14 2853.87 174.31 o -9 3 0 176.30 145.17 39.42 o -8 3 0 453.65 568.92 58.05 o -7 3 0 2932.28 3078.19 161.40 o -6 3 0 131.46 146.08 12.93 o -5 3 0 1864.05 1970.97 72.95 o -4 3 0 24788.99 27820.19 795.23 o -3 3 0 422.25 304.90 17.64 o -2 3 0 302.98 340.47 25.20 o -1 3 0 5884.82 7387.62 223.98 o 0 3 0 5404.07 7332.74 222.21 o 1 3 0 1171.72 940.50 35.45 o 2 3 0 16934.14 18936.65 563.28 o 3 3 0 4747.80 4667.76 234.83 o 4 3 0 2499.42 2407.00 139.52 o 5 3 0 93.62 68.87 28.06 o 6 3 0 963.27 1057.45 87.58 o 7 3 0 70.98 82.48 36.25 o -9 4 0 909.04 936.55 81.63 o -8 4 0 447.50 476.01 53.34 o -7 4 0 8.26 8.65 6.34 o -6 4 0 117.13 143.79 17.30 o -5 4 0 1237.98 1360.72 54.14 o -4 4 0 3991.43 4133.83 132.07 o -3 4 0 14509.34 13455.98 330.50 o -2 4 0 43796.27 44531.70 1094.72 o 0 4 0 551.28 671.82 28.44 o 1 4 0 5242.19 6381.26 197.09 o 2 4 0 2064.60 2265.62 76.53 o 3 4 0 332.98 252.23 37.95 o 4 4 0 6483.45 6859.87 343.13 o 5 4 0 1450.16 1501.53 107.60 o 6 4 0 1058.78 1100.27 94.30 o 7 4 0 239.87 220.30 49.93 o -9 5 0 157.63 209.17 44.68 o -8 5 0 1006.21 954.48 78.23 o -7 5 0 4574.24 4677.07 155.90 o -6 5 0 1527.79 1481.99 61.53 o -5 5 0 607.65 588.92 32.18 o -4 5 0 462.67 587.95 31.50 o -3 5 0 603.10 750.32 29.31 o -2 5 0 648.02 491.22 26.19 o -1 5 0 12047.54 11678.36 470.75 o 0 5 0 31291.08 34846.97 1030.16 o 1 5 0 3074.52 3172.05 105.32 o 2 5 0 24.86 46.92 19.94 o 3 5 0 5663.79 6068.95 307.65 o 4 5 0 472.43 444.24 53.34 o 5 5 0 146.20 145.01 39.35 o 6 5 0 1245.14 1201.92 102.88 o -9 6 0 259.32 265.60 49.39 o -8 6 0 1589.12 1416.67 65.64 o -7 6 0 255.98 281.30 27.81 o -6 6 0 2099.75 1987.81 78.56 o -5 6 0 13657.96 13888.39 414.09 o -4 6 0 2216.02 2312.29 70.24 o -3 6 0 240.93 220.14 20.22 o -2 6 0 6214.85 6815.45 216.50 o -1 6 0 6413.44 7066.84 221.85 o 0 6 0 2190.57 2369.99 84.43 o 1 6 0 2918.98 2982.82 102.46 o 2 6 0 7699.53 8431.82 413.93 o 3 6 0 561.37 604.48 63.08 o 4 6 0 193.23 236.53 48.16 o 5 6 0 2528.70 2444.80 163.02 o -9 7 0 1409.77 1535.46 96.00 o -8 7 0 16.42 34.09 16.62 o -7 7 0 1937.88 1928.22 81.09 o -6 7 0 9142.28 8995.55 286.39 o -5 7 0 714.96 734.35 39.57 o -4 7 0 178.79 187.47 21.22 o -3 7 0 11661.94 12415.10 386.55 o -2 7 0 188.07 235.24 21.13 o -1 7 0 263.63 226.26 19.87 o 0 7 0 12222.79 12790.36 392.34 o 1 7 0 6326.78 6589.95 334.08 o 2 7 0 2914.79 2751.14 166.42 o 3 7 0 591.18 429.94 59.52 o 4 7 0 1193.27 1039.44 94.23 o 5 7 0 232.18 181.11 50.79 o -9 8 0 11.18 28.76 15.00 o -8 8 0 910.87 798.50 62.77 o -7 8 0 1032.31 861.80 62.77 o -6 8 0 247.69 241.56 33.39 o -5 8 0 6682.57 6393.22 280.67 o -4 8 0 17206.39 17923.63 729.16 o -3 8 0 2050.34 2099.49 85.79 o -2 8 0 32.63 47.97 13.32 o -1 8 0 2695.00 3076.06 111.79 o 0 8 0 63.45 67.00 14.16 o 1 8 0 349.00 429.86 58.90 o 2 8 0 4972.51 4873.84 269.85 o 3 8 0 748.09 715.63 75.98 o 4 8 0 415.89 398.86 65.86 o -9 9 0 1908.90 1838.24 112.39 o -8 9 0 548.12 588.40 53.95 o -7 9 0 16.27 64.85 21.33 o -6 9 0 728.58 688.19 55.04 o -5 9 0 207.05 194.95 31.46 o -4 9 0 224.10 250.83 34.09 o -3 9 0 6520.63 6627.59 225.08 o -2 9 0 8446.39 8520.25 360.44 o -1 9 0 379.93 373.45 34.28 o 0 9 0 354.67 283.45 50.79 o 1 9 0 1916.16 1950.40 137.36 o 2 9 0 25.24 79.39 33.62 o 3 9 0 72.39 132.18 40.04 o -8 10 0 891.75 822.38 68.02 o -7 10 0 2311.08 2184.38 125.30 o -6 10 0 32.46 56.89 22.11 o -5 10 0 92.68 115.02 27.29 o -4 10 0 1564.52 1577.98 93.92 o -3 10 0 193.59 223.93 33.39 o -2 10 0 2.57 0.90 10.14 o -1 10 0 2085.76 2014.87 143.47 o 0 10 0 1283.92 1511.03 119.89 o 1 10 0 30.95 65.09 33.24 o 2 10 0 723.11 680.62 75.98 o -7 11 0 51.08 52.95 21.95 o -6 11 0 661.87 611.59 56.58 o -5 11 0 1171.10 1096.64 76.99 o -4 11 0 156.69 174.00 32.54 o -3 11 0 603.73 688.04 55.66 o -2 11 0 3010.37 2936.50 147.49 o -1 11 0 622.19 855.08 88.28 o 0 11 0 199.35 254.24 55.50 o 1 11 0 589.92 496.41 77.30 o -6 12 0 1336.97 1457.85 99.10 o -5 12 0 182.00 204.30 38.11 o -4 12 0 233.56 250.37 39.11 o -3 12 0 594.85 576.96 51.94 o -1 12 0 275.87 383.87 73.82 o 3 -12 1 230.41 241.02 39.04 o 4 -12 1 32.66 39.42 21.33 o 5 -12 1 2016.47 1904.02 118.34 o 6 -12 1 1057.31 1186.38 88.28 o -1 -11 1 129.27 170.91 44.45 o 0 -11 1 1976.13 2217.70 158.77 o 1 -11 1 2299.54 2464.59 170.13 o 2 -11 1 246.99 324.04 41.51 o 3 -11 1 96.81 105.05 28.60 o 4 -11 1 809.88 822.07 66.40 o 5 -11 1 44.42 50.40 22.49 o 6 -11 1 77.81 106.90 29.45 o 7 -11 1 1583.12 1675.99 108.84 o -2 -10 1 72.85 113.09 38.11 o -1 -10 1 1254.56 1230.29 104.59 o 0 -10 1 474.59 458.15 65.09 o 1 -10 1 219.43 243.43 27.61 o 2 -10 1 4081.39 4245.17 199.66 o 3 -10 1 4957.37 4826.99 224.94 o 4 -10 1 1797.64 1916.23 110.23 o 5 -10 1 44.62 44.99 20.41 o 6 -10 1 313.60 274.18 41.28 o 7 -10 1 71.98 77.38 24.19 o 8 -10 1 3.12 5.02 13.68 o -3 -9 1 363.00 447.48 67.48 o -2 -9 1 2795.21 2861.29 182.04 o -1 -9 1 1116.15 1046.93 91.14 o 0 -9 1 973.98 1133.43 93.38 o 1 -9 1 1973.80 2035.35 83.22 o 2 -9 1 586.24 622.91 39.44 o 3 -9 1 6.36 -0.54 13.91 o 4 -9 1 4804.86 4805.89 222.77 o 5 -9 1 2348.32 2183.30 120.20 o 6 -9 1 615.90 548.59 50.32 o 7 -9 1 122.66 121.75 28.37 o 8 -9 1 412.85 402.49 44.60 o -4 -8 1 503.77 539.54 74.05 o -3 -8 1 989.64 964.53 87.73 o -2 -8 1 1.22 -0.08 19.48 o -1 -8 1 560.84 532.74 58.44 o 0 -8 1 5651.10 5779.77 191.76 o 1 -8 1 809.15 934.93 59.29 o 2 -8 1 120.58 143.36 19.93 o 3 -8 1 6363.15 5974.42 262.35 o 4 -8 1 4397.61 4587.14 210.56 o 5 -8 1 415.60 361.65 58.05 o 6 -8 1 3403.94 3269.27 122.68 o 7 -8 1 673.23 633.28 42.29 o 8 -8 1 40.42 30.76 16.23 o 9 -8 1 552.04 562.50 52.56 o -5 -7 1 1496.68 1484.21 121.28 o -4 -7 1 589.69 585.38 65.47 o -3 -7 1 193.67 186.75 40.81 o -2 -7 1 4942.81 4995.81 265.52 o -1 -7 1 5019.95 5232.21 172.39 o 0 -7 1 654.38 809.53 40.02 o 1 -7 1 1155.32 1370.20 74.44 o 2 -7 1 3715.44 4372.16 147.68 o 3 -7 1 356.84 250.08 23.68 o 4 -7 1 1686.83 1692.00 108.45 o 5 -7 1 13990.42 14144.21 426.26 o 6 -7 1 4722.62 4634.71 159.78 o 7 -7 1 617.92 577.32 40.66 o 8 -7 1 1669.99 1431.50 69.66 o -6 -6 1 1499.70 1503.69 121.05 o -5 -6 1 65.67 110.23 35.02 o -4 -6 1 73.54 49.78 27.13 o -3 -6 1 5650.58 5708.35 296.13 o -2 -6 1 122.93 136.28 31.07 o -1 -6 1 2358.93 2350.26 84.83 o 0 -6 1 37602.45 43328.49 1284.81 o 1 -6 1 19011.37 20311.92 610.56 o 2 -6 1 2821.37 2856.32 99.98 o 3 -6 1 2733.82 3267.53 93.81 o 4 -6 1 2747.94 3016.09 107.14 o 5 -6 1 33.33 38.89 12.53 o 6 -6 1 2436.20 2391.38 92.61 o 7 -6 1 6140.35 6105.65 201.73 o 8 -6 1 1734.40 1767.81 78.38 o 9 -6 1 202.23 226.18 50.71 o -6 -5 1 549.23 624.42 71.42 o -5 -5 1 2069.11 2269.41 148.26 o -4 -5 1 8151.30 8357.23 414.17 o -3 -5 1 597.41 617.54 58.28 o -2 -5 1 109.50 117.96 17.31 o -1 -5 1 13137.02 16543.41 497.82 o 0 -5 1 131.22 190.22 15.56 o 1 -5 1 2843.10 2787.15 94.70 o 2 -5 1 52379.06 58719.89 1732.24 o 3 -5 1 8815.27 8978.49 226.95 o 4 -5 1 2243.47 2192.60 81.63 o 5 -5 1 3113.21 3354.71 116.24 o 6 -5 1 1466.67 1529.13 121.94 o 7 -5 1 662.58 697.14 49.36 o 8 -5 1 177.68 150.81 40.20 o 9 -5 1 546.60 524.24 69.88 o -7 -4 1 44.34 93.45 40.50 o -6 -4 1 2742.96 2909.99 178.64 o -5 -4 1 839.23 804.29 73.82 o -4 -4 1 894.50 858.17 69.96 o -3 -4 1 9473.62 7918.48 380.93 o -2 -4 1 13730.13 14350.99 431.98 o -1 -4 1 1387.43 1256.81 48.51 o 0 -4 1 889.10 1041.97 41.20 o 1 -4 1 29968.53 34485.92 1019.40 o 2 -4 1 3169.49 2427.17 74.37 o 3 -4 1 167.43 129.63 26.55 o 4 -4 1 12600.55 14470.20 355.02 o 5 -4 1 415.62 357.35 30.69 o 6 -4 1 118.58 112.70 28.68 o 7 -4 1 2648.00 2782.46 101.46 o 8 -4 1 366.78 514.50 62.46 o 9 -4 1 459.61 509.78 67.95 o -7 -3 1 2319.20 2537.25 162.56 o -6 -3 1 93.86 115.95 33.55 o -5 -3 1 87.27 103.19 29.45 o -4 -3 1 12347.97 13015.94 605.71 o -3 -3 1 3521.93 2801.17 100.14 o -2 -3 1 589.23 536.12 25.79 o -1 -3 1 2530.39 2721.73 89.18 o 0 -3 1 400.12 464.02 28.99 o 1 -3 1 585.90 524.52 34.08 o 2 -3 1 2758.23 2185.25 73.80 o 3 -3 1 18086.56 18592.85 449.17 o 4 -3 1 7206.05 6925.52 174.41 o 5 -3 1 2818.63 2882.91 80.27 o 6 -3 1 2072.15 2105.44 77.85 o 7 -3 1 61.20 54.42 24.74 o 8 -3 1 56.38 54.42 28.37 o 9 -3 1 964.92 936.40 86.42 o -8 -2 1 952.15 1098.03 96.70 o -7 -2 1 27.04 44.83 26.75 o -6 -2 1 119.28 102.96 29.99 o -5 -2 1 4943.67 4786.64 241.87 o -4 -2 1 367.72 380.23 23.22 o -3 -2 1 2610.78 1836.52 115.68 o -2 -2 1 43583.16 39200.31 1306.39 o -1 -2 1 7740.27 4972.61 155.00 o 0 -2 1 17012.13 19065.96 756.45 o 1 -2 1 6644.76 8519.35 368.14 o 2 -2 1 8030.48 9585.77 234.28 o 3 -2 1 1068.37 739.57 30.63 o 4 -2 1 5481.49 5520.25 140.14 o 5 -2 1 6810.24 7294.94 185.41 o 6 -2 1 4544.48 4904.90 318.93 o 7 -2 1 53.42 111.54 31.15 o 8 -2 1 800.30 767.50 71.81 o -8 -1 1 237.12 314.61 51.56 o -7 -1 1 1535.96 1762.64 116.80 o -6 -1 1 2180.63 2134.22 126.07 o -5 -1 1 2354.34 2255.27 126.15 o -4 -1 1 1095.44 1023.97 40.80 o -3 -1 1 5289.28 6001.81 185.02 o -2 -1 1 3017.63 2833.20 90.38 o -1 -1 1 7809.69 4443.82 183.89 o 1 -1 1 19416.68 19042.74 578.48 o 2 -1 1 7482.35 9668.34 234.41 o 3 -1 1 7920.21 9844.77 240.32 o 4 -1 1 465.14 531.19 24.13 o 5 -1 1 1749.74 2010.96 59.32 o 6 -1 1 1766.22 1923.55 118.77 o 7 -1 1 1726.73 1653.26 105.74 o 8 -1 1 1425.52 1462.88 105.20 o -8 0 1 1305.50 1375.45 100.72 o -7 0 1 83.32 84.33 26.59 o -6 0 1 1107.81 1081.64 74.59 o -5 0 1 8221.53 7860.04 370.42 o -4 0 1 7405.37 7157.41 219.36 o -3 0 1 1343.96 1385.97 62.53 o -2 0 1 2637.06 2337.90 97.24 o -1 0 1 23571.64 26035.98 1023.90 o 0 0 1 4059.21 4681.13 215.20 o 1 0 1 1798.14 1533.65 49.67 o 2 0 1 41168.61 50306.80 1481.62 o 3 0 1 1971.49 2277.06 73.51 o 4 0 1 534.19 729.49 47.50 o 5 0 1 9499.09 11363.53 528.57 o 6 0 1 2475.87 2993.24 165.26 o 7 0 1 1655.10 1970.66 88.23 o 8 0 1 459.37 370.18 55.42 o -9 1 1 1521.75 1507.94 106.90 o -7 1 1 350.79 366.78 41.74 o -6 1 1 10839.64 10811.22 338.57 o -5 1 1 1828.54 1849.17 66.01 o -4 1 1 97.47 158.08 15.54 o -2 1 1 5138.84 6494.56 260.96 o -1 1 1 99.89 30.15 9.04 o 0 1 1 13907.50 15120.36 448.64 o 1 1 1 56784.18 62635.60 2770.23 o 2 1 1 40084.27 46537.45 2064.96 o 3 1 1 16.83 30.61 12.60 o 4 1 1 7828.28 9518.87 446.32 o 5 1 1 952.61 1149.12 80.24 o 6 1 1 20.00 21.26 21.10 o 7 1 1 2958.03 3253.66 187.99 o 8 1 1 561.42 750.18 75.98 o -9 2 1 0.11 0.46 20.56 o -8 2 1 386.46 509.94 50.86 o -7 2 1 5247.48 4860.46 242.33 o -6 2 1 112.34 136.43 31.77 o -4 2 1 54906.04 61347.72 2407.78 o -3 2 1 14529.65 14658.31 582.91 o -2 2 1 5415.72 6149.71 151.72 o -1 2 1 14200.44 21399.31 632.92 o 0 2 1 676.55 660.08 25.51 o 1 2 1 37.72 38.34 11.75 o 2 2 1 16516.65 18726.54 845.34 o 3 2 1 15218.65 17052.48 777.01 o 4 2 1 9106.51 9503.95 450.19 o 5 2 1 16.89 9.89 17.78 o 6 2 1 1350.05 1357.83 98.71 o 7 2 1 379.11 519.99 63.23 o -9 3 1 2123.01 2254.88 135.66 o -8 3 1 2355.59 2433.52 136.12 o -7 3 1 659.29 637.89 33.95 o -6 3 1 536.13 421.43 32.39 o -5 3 1 4893.33 5761.72 175.64 o -4 3 1 141.55 134.62 20.33 o -3 3 1 10829.14 10750.31 263.17 o -2 3 1 69928.85 73174.80 2318.86 o -1 3 1 15629.55 15127.57 451.03 o 0 3 1 4367.77 4507.46 139.03 o 1 3 1 8055.99 10813.81 548.63 o 2 3 1 210.26 261.81 31.00 o 3 3 1 242.01 227.03 33.16 o 4 3 1 4793.52 4995.27 256.09 o 5 3 1 1061.87 1029.15 81.40 o 6 3 1 1103.34 1088.37 91.75 o 7 3 1 216.07 172.69 43.13 o -9 4 1 11.15 38.73 21.88 o -8 4 1 824.02 531.51 42.21 o -7 4 1 5900.83 6103.05 192.59 o -6 4 1 2030.73 2041.90 74.39 o -5 4 1 1041.10 1063.21 43.99 o -4 4 1 1230.05 1611.69 58.56 o -3 4 1 4003.56 4394.79 116.14 o -2 4 1 146.34 167.42 35.25 o -1 4 1 1800.17 1698.28 60.21 o 0 4 1 14508.87 16600.25 494.40 o 1 4 1 401.18 397.69 19.26 o 2 4 1 63.50 33.62 15.92 o 3 4 1 7603.06 8215.00 399.63 o 4 4 1 238.12 228.49 41.12 o 5 4 1 585.37 640.73 68.49 o 6 4 1 846.28 847.19 82.48 o -9 5 1 94.16 157.46 36.87 o -8 5 1 3200.97 2900.48 106.34 o -7 5 1 33.96 42.82 13.28 o -6 5 1 271.90 290.70 22.26 o -5 5 1 4481.63 4559.18 146.57 o -4 5 1 291.53 414.94 20.95 o -3 5 1 126.76 199.53 13.54 o -1 5 1 8173.76 7795.98 240.76 o 0 5 1 5707.19 5777.37 223.28 o 1 5 1 589.72 668.79 29.74 o 2 5 1 2788.56 2909.37 164.18 o 3 5 1 238.46 233.98 41.66 o 4 5 1 626.13 634.39 66.09 o 5 5 1 2424.02 2643.77 168.51 o 6 5 1 365.74 483.43 70.81 o -9 6 1 212.77 238.62 34.40 o -8 6 1 86.17 83.48 21.95 o -7 6 1 1896.96 1750.84 72.00 o -6 6 1 8542.23 8218.24 397.47 o -5 6 1 1075.00 1027.02 46.55 o -4 6 1 445.62 506.00 41.87 o -3 6 1 2431.50 2604.54 226.68 o -2 6 1 1425.95 1479.11 74.44 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