# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' z in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 784.42 _exptl_crystal_F_000 2672.00 _reflns_d_resolution_high 0.8249 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.4832 _cell_length_b 10.0027 _cell_length_c 23.7133 _cell_angle_alpha 90.000 _cell_angle_beta 110.786 _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 106607.03 102715.52 2624.85 o 4 0 0 55579.40 47199.35 614.07 o 6 0 0 615318.19 609729.31 16516.46 o 8 0 0 197307.58 190287.08 4503.23 o 10 0 0 31421.86 35017.99 718.62 o 12 0 0 40842.67 43072.14 1646.66 o 14 0 0 18424.62 18697.68 473.40 o 16 0 0 825.94 850.43 99.63 o 18 0 0 13971.13 13750.07 600.65 o 20 0 0 10351.59 9379.54 555.76 o 22 0 0 940.00 832.31 252.05 o 24 0 0 5161.80 5095.19 234.04 o 26 0 0 9369.33 8812.19 309.71 o 1 1 0 3141.77 1569.43 569.61 o 3 1 0 30202.06 29399.29 3225.60 o 5 1 0 18644.38 17935.60 591.45 o 7 1 0 54929.51 55256.85 716.45 o 9 1 0 21034.82 22201.63 296.99 o 11 1 0 7074.80 7385.45 148.29 o 13 1 0 3925.27 4230.42 93.15 o 15 1 0 4881.03 4954.14 188.76 o 17 1 0 42.82 38.07 72.79 o 19 1 0 425.17 461.63 86.89 o 21 1 0 2107.33 1761.22 145.11 o 23 1 0 487.93 264.85 100.47 o 25 1 0 1.45 16.69 90.20 o 27 1 0 106.25 112.03 77.34 o 0 2 0 48576.73 57350.81 622.11 o 2 2 0 18696.53 14102.61 2801.37 o 4 2 0 1994.14 2714.51 340.84 o 6 2 0 5522.56 6274.55 376.57 o 8 2 0 20359.34 17575.74 238.55 o 10 2 0 3032.70 2565.49 406.94 o 12 2 0 14703.00 15585.51 206.20 o 14 2 0 30055.32 29377.36 366.24 o 16 2 0 1049.26 1087.19 79.86 o 18 2 0 14937.73 14083.21 333.69 o 20 2 0 10144.06 9562.41 219.05 o 22 2 0 425.53 407.20 108.40 o 24 2 0 1511.83 1503.74 154.53 o 26 2 0 7037.23 6458.94 276.54 o 1 3 0 8269.58 8110.10 129.21 o 3 3 0 1603.06 1576.85 229.49 o 5 3 0 23292.13 21973.06 251.24 o 7 3 0 467.39 4965.30 2716.46 o 9 3 0 11089.13 12103.60 202.88 o 11 3 0 1101.10 1023.12 67.19 o 13 3 0 245.51 207.77 46.97 o 15 3 0 3923.29 3856.43 144.38 o 17 3 0 1910.54 1691.73 100.56 o 19 3 0 157.19 105.67 66.11 o 21 3 0 423.70 431.11 90.22 o 23 3 0 191.96 107.21 99.71 o 25 3 0 239.51 196.44 132.45 o 0 4 0 38512.40 42098.01 1158.83 o 2 4 0 10878.43 10335.66 181.04 o 4 4 0 3218.70 1998.29 345.19 o 6 4 0 8952.00 8281.95 594.33 o 8 4 0 33226.15 25324.38 4370.82 o 10 4 0 3465.57 3898.84 390.53 o 12 4 0 11384.68 11798.37 134.91 o 14 4 0 3781.00 3529.46 132.43 o 16 4 0 849.70 972.84 89.66 o 18 4 0 15529.48 15611.67 291.50 o 20 4 0 400.41 413.09 99.26 o 22 4 0 16.18 -1.39 88.43 o 24 4 0 3238.19 3005.94 262.67 o 26 4 0 3662.40 3461.00 284.70 o 1 5 0 15954.70 17195.50 324.76 o 3 5 0 80231.91 87592.27 1802.92 o 5 5 0 13397.26 9446.71 1886.73 o 7 5 0 5995.10 5682.19 395.79 o 9 5 0 28879.45 21808.78 3595.10 o 11 5 0 7886.67 8297.15 176.87 o 13 5 0 5582.41 5509.29 178.60 o 15 5 0 11598.67 11593.33 253.15 o 17 5 0 4789.65 4780.25 208.41 o 19 5 0 1491.90 1504.62 145.80 o 21 5 0 2087.69 2113.11 170.32 o 23 5 0 4552.86 4235.79 529.45 o 25 5 0 798.89 631.39 138.14 o 0 6 0 10168.78 11971.18 427.75 o 2 6 0 1609.36 1501.77 86.98 o 4 6 0 6640.53 7015.86 117.71 o 6 6 0 278.18 276.74 56.83 o 8 6 0 4785.58 3920.80 785.11 o 10 6 0 834.54 619.80 255.37 o 12 6 0 462.23 491.89 88.25 o 14 6 0 80.26 8.68 86.59 o 16 6 0 1897.54 1989.45 178.67 o 18 6 0 305.31 196.40 99.68 o 20 6 0 72.04 74.36 97.63 o 22 6 0 86.33 101.51 105.20 o 24 6 0 297.60 295.10 125.03 o 1 7 0 6044.08 6597.98 174.21 o 3 7 0 34092.17 37475.39 785.64 o 5 7 0 19278.24 20339.39 623.98 o 7 7 0 2.04 -29.83 55.84 o 9 7 0 16575.81 15312.55 1899.88 o 11 7 0 5377.43 3850.47 1012.61 o 13 7 0 549.42 658.43 115.47 o 15 7 0 6571.98 6809.19 250.10 o 17 7 0 11102.88 11590.59 341.56 o 19 7 0 952.46 1189.79 150.87 o 21 7 0 2646.66 2445.61 194.29 o 0 8 0 1593.61 1515.05 161.38 o 2 8 0 469.81 405.97 62.61 o 4 8 0 913.01 875.31 80.90 o 6 8 0 1092.54 957.97 189.82 o 8 8 0 1314.10 1301.67 138.25 o 10 8 0 17.64 63.63 62.28 o 12 8 0 34.35 20.23 105.16 o 14 8 0 57.63 47.59 99.87 o 16 8 0 275.83 277.95 118.42 o 18 8 0 76.40 -23.92 103.16 o 20 8 0 4.18 2.43 106.02 o 1 9 0 4597.64 5087.76 352.01 o 3 9 0 14628.24 16210.32 271.84 o 5 9 0 9283.90 10792.83 364.62 o 7 9 0 2159.88 2296.60 183.94 o 9 9 0 11599.63 10441.49 1435.72 o 11 9 0 3074.52 2045.96 1085.68 o 13 9 0 438.45 307.78 171.49 o 15 9 0 5528.58 5747.90 305.46 o 17 9 0 4625.13 5621.35 313.25 o 0 10 0 3639.57 3856.84 1006.89 o 2 10 0 2493.33 2286.37 756.24 o 4 10 0 2923.18 3112.11 455.04 o 6 10 0 2126.02 2530.96 201.13 o 8 10 0 39.37 52.48 92.41 o 10 10 0 242.18 269.38 109.09 o 12 10 0 1169.47 1343.82 255.97 o 14 10 0 314.79 500.88 200.65 o 1 11 0 868.26 309.60 209.22 o 3 11 0 3520.23 2877.86 1284.03 o 5 11 0 1526.42 1382.77 357.37 o 7 11 0 11.52 -22.06 101.60 o 9 11 0 3950.27 4227.75 235.48 o 11 11 0 1508.07 1250.00 449.87 o 0 12 0 252.81 -87.37 249.80 o 2 12 0 325.05 -33.30 194.35 o 4 12 0 190.66 77.43 121.04 o -27 1 1 3570.14 3446.09 214.19 o -25 1 1 7631.36 6995.21 261.85 o -23 1 1 2608.24 2243.42 165.45 o -21 1 1 2923.88 2713.03 165.87 o -19 1 1 22774.45 23331.46 832.90 o -17 1 1 15957.05 16694.23 380.82 o -15 1 1 12.93 20.48 39.11 o -13 1 1 24573.25 23368.91 456.31 o -11 1 1 131731.97 142968.02 2574.18 o -9 1 1 78552.30 73459.13 1577.61 o -7 1 1 7261.86 6093.87 415.09 o -5 1 1 82279.01 87585.11 11650.66 o -3 1 1 84262.38 73137.29 8947.84 o -1 1 1 204220.39 198062.27 1768.04 o 1 1 1 140991.33 164185.42 2424.58 o 3 1 1 86883.48 77937.11 458.75 o 5 1 1 21443.30 19801.24 359.11 o 7 1 1 141034.53 153919.95 1202.90 o 9 1 1 78099.99 74529.02 811.88 o 11 1 1 326.21 287.06 34.68 o 13 1 1 54568.23 56513.01 1164.03 o 15 1 1 36694.23 35985.08 529.56 o 17 1 1 555.02 558.17 72.57 o 19 1 1 14155.69 13164.53 291.93 o 21 1 1 18409.90 16725.98 342.44 o 23 1 1 0.35 -47.18 82.23 o 25 1 1 3739.02 3525.26 204.35 o 27 1 1 5976.25 5876.40 201.38 o -26 2 1 54.14 -36.53 98.11 o -24 2 1 221.63 159.16 101.44 o -22 2 1 116.99 101.08 91.27 o -20 2 1 310.12 276.83 77.07 o -18 2 1 20.40 -12.21 57.49 o -16 2 1 478.91 531.50 65.83 o -14 2 1 1879.35 1834.21 68.84 o -12 2 1 248.76 237.15 30.05 o -10 2 1 8913.30 9051.43 228.10 o -8 2 1 17659.95 17958.27 1070.57 o -6 2 1 1018.19 2541.64 1111.21 o -4 2 1 6852.21 5460.88 543.94 o -2 2 1 25628.63 23262.07 3676.24 o 0 2 1 223.07 190.89 30.59 o 2 2 1 4604.92 4368.34 75.01 o 4 2 1 1852.73 1452.96 61.93 o 6 2 1 11.84 27.60 24.73 o 8 2 1 12335.62 11719.74 165.72 o 10 2 1 1780.44 1722.07 67.43 o 12 2 1 103.17 123.41 41.59 o 14 2 1 17872.17 17318.40 264.12 o 16 2 1 12517.22 12732.77 184.21 o 18 2 1 3579.05 3427.07 134.08 o 20 2 1 5204.75 4611.94 167.78 o 22 2 1 1309.60 1291.39 141.97 o 24 2 1 412.20 362.71 116.23 o 26 2 1 726.30 574.30 135.13 o -27 3 1 850.26 813.18 174.89 o -25 3 1 2578.55 2790.08 241.73 o -23 3 1 614.76 486.66 106.24 o -21 3 1 516.60 403.44 87.61 o -19 3 1 6420.55 6154.33 169.91 o -17 3 1 5754.56 4615.79 661.24 o -15 3 1 7393.29 7195.94 160.44 o -13 3 1 19391.16 19174.54 318.83 o -11 3 1 7903.18 8115.93 133.22 o -9 3 1 2743.99 4352.71 824.03 o -7 3 1 21186.30 21123.45 1142.99 o -5 3 1 20220.50 20786.99 1688.27 o -3 3 1 791.41 672.39 107.01 o -1 3 1 32942.45 32155.91 497.06 o 1 3 1 54977.59 62190.05 945.12 o 3 3 1 4821.02 4216.35 92.49 o 5 3 1 8056.63 7705.87 117.02 o 7 3 1 53813.20 57734.03 3036.27 o 9 3 1 8924.08 9188.39 143.04 o 11 3 1 7804.27 7538.55 185.74 o 13 3 1 27920.23 26369.54 1481.05 o 15 3 1 5970.53 5643.67 164.81 o 17 3 1 1296.76 1129.19 92.00 o 19 3 1 1919.50 2004.35 116.18 o 21 3 1 6948.37 6404.45 205.79 o 23 3 1 382.63 500.02 125.08 o 25 3 1 3036.19 2496.88 237.65 o -26 4 1 148.20 61.47 165.23 o -24 4 1 2210.12 2015.27 161.58 o -22 4 1 1059.66 1114.56 132.87 o -20 4 1 900.05 787.25 113.09 o -18 4 1 4227.89 4127.11 169.88 o -16 4 1 1818.48 1874.46 117.15 o -14 4 1 6045.36 6066.65 173.47 o -12 4 1 140.27 108.98 37.35 o -10 4 1 9996.24 10533.81 201.99 o -8 4 1 6007.62 8784.37 2371.03 o -6 4 1 3543.30 3488.54 223.58 o -4 4 1 5618.92 5335.95 340.29 o -2 4 1 11365.82 12301.68 228.49 o 0 4 1 10607.07 10907.66 217.70 o 2 4 1 20662.20 20971.48 312.39 o 4 4 1 57968.30 57897.51 1400.36 o 6 4 1 3500.49 3384.73 104.55 o 8 4 1 10030.22 12013.92 1750.79 o 10 4 1 27845.65 28747.01 442.62 o 12 4 1 9351.31 8650.65 146.66 o 14 4 1 3261.23 3329.38 131.58 o 16 4 1 5106.86 5116.20 158.98 o 18 4 1 19852.40 19122.66 321.13 o 20 4 1 582.26 678.00 113.01 o 22 4 1 812.92 734.00 120.89 o 24 4 1 1843.98 1599.77 210.19 o -25 5 1 3189.18 3181.51 212.35 o -23 5 1 1340.20 1097.96 142.06 o -21 5 1 3.41 25.96 90.40 o -19 5 1 9541.51 9596.86 283.36 o -17 5 1 1272.33 1252.54 132.58 o -15 5 1 0.58 14.26 73.52 o -13 5 1 10495.96 10470.09 265.57 o -11 5 1 8772.25 8740.13 176.50 o -9 5 1 5251.83 5529.56 715.76 o -7 5 1 6620.60 5104.13 721.68 o -5 5 1 12501.96 13024.47 383.89 o -3 5 1 465.97 689.84 60.62 o -1 5 1 19936.38 21108.97 395.73 o 1 5 1 351.96 385.17 47.00 o 3 5 1 6567.37 7625.82 182.07 o 5 5 1 8747.95 8620.21 154.34 o 7 5 1 9001.37 9597.74 179.84 o 9 5 1 1294.22 1146.64 222.33 o 11 5 1 4544.64 4402.22 143.44 o 13 5 1 15699.73 15589.37 277.47 o 15 5 1 2802.93 2796.95 154.56 o 17 5 1 505.32 650.49 112.25 o 19 5 1 4991.55 4702.90 219.78 o 21 5 1 2502.41 2339.34 284.74 o 23 5 1 69.06 170.64 116.90 o -24 6 1 1563.72 1569.68 168.88 o -22 6 1 4786.58 4319.90 485.87 o -20 6 1 1829.67 1706.14 308.96 o -18 6 1 3134.64 3240.24 195.45 o -16 6 1 17050.44 17609.14 364.66 o -14 6 1 10517.29 11698.07 342.05 o -12 6 1 1431.29 1395.37 129.83 o -10 6 1 42736.70 31798.89 6642.75 o -8 6 1 27843.17 25133.45 2853.52 o -6 6 1 42.27 15.06 47.61 o -4 6 1 17448.63 19517.41 328.04 o -2 6 1 38077.17 41782.25 1249.76 o 0 6 1 4243.28 4248.49 87.20 o 2 6 1 20501.69 22544.62 425.86 o 4 6 1 26416.00 29247.77 514.36 o 6 6 1 15201.45 14840.97 354.11 o 8 6 1 1723.15 1643.72 285.23 o 10 6 1 13976.59 11227.61 1938.66 o 12 6 1 3171.54 2784.07 145.30 o 14 6 1 2572.26 2431.00 160.04 o 16 6 1 12368.25 12815.92 322.36 o 18 6 1 10329.30 10435.04 1359.68 o 20 6 1 363.28 343.17 114.80 o 22 6 1 1975.47 1478.39 295.38 o -23 7 1 23.44 -104.34 104.34 o -21 7 1 326.39 353.02 124.59 o -19 7 1 138.60 147.66 108.60 o -17 7 1 50.02 -18.56 96.48 o -15 7 1 15.94 -3.94 93.33 o -13 7 1 1503.17 1819.76 175.22 o -11 7 1 723.79 388.74 191.43 o -9 7 1 986.74 1143.52 202.03 o -7 7 1 166.29 140.03 65.88 o -5 7 1 1075.96 1151.73 107.73 o -3 7 1 7345.49 7010.78 289.52 o -1 7 1 41.80 20.18 40.37 o 1 7 1 140.75 190.01 49.09 o 3 7 1 7.00 -22.35 50.77 o 5 7 1 8.51 -52.82 57.66 o 7 7 1 585.10 590.66 67.15 o 9 7 1 168.13 132.78 57.87 o 11 7 1 99.22 82.84 88.30 o 13 7 1 2.19 62.33 105.95 o 15 7 1 452.99 398.46 112.04 o 17 7 1 80.01 80.40 105.99 o 19 7 1 1.14 -90.64 97.74 o 21 7 1 2.55 -85.46 96.95 o -20 8 1 1594.97 1586.52 172.82 o -18 8 1 17.61 58.50 103.71 o -16 8 1 10510.99 11384.06 335.48 o -14 8 1 4856.09 5300.98 236.71 o -12 8 1 1553.83 819.36 594.77 o -10 8 1 9687.93 6871.93 2793.53 o -8 8 1 15056.68 13551.21 1492.71 o -6 8 1 668.23 594.74 88.45 o -4 8 1 7076.80 7375.52 174.66 o -2 8 1 15588.66 14855.78 1603.22 o 0 8 1 1646.02 1606.19 90.88 o 2 8 1 6566.14 7146.17 139.31 o 4 8 1 17779.07 18476.00 428.77 o 6 8 1 3809.64 3933.08 220.92 o 8 8 1 1579.82 1356.48 221.39 o 10 8 1 7441.64 8140.80 299.47 o 12 8 1 6379.77 6594.98 249.60 o 14 8 1 511.68 548.61 122.74 o 16 8 1 7689.80 8357.40 299.06 o 18 8 1 4993.94 5296.54 255.18 o 20 8 1 72.38 109.35 116.10 o -17 9 1 295.64 291.40 143.87 o -15 9 1 120.61 26.04 121.39 o -13 9 1 266.51 428.30 179.98 o -11 9 1 524.87 330.03 202.61 o -9 9 1 1246.86 1538.63 259.94 o -7 9 1 3.56 -51.92 84.15 o -5 9 1 122.04 88.14 77.22 o -3 9 1 534.00 505.05 80.04 o -1 9 1 11.18 -11.93 72.05 o 1 9 1 2.45 7.15 61.75 o 3 9 1 6.04 -80.13 80.13 o 5 9 1 331.49 162.93 87.21 o 7 9 1 858.84 964.37 241.09 o 9 9 1 6.35 46.59 93.58 o 11 9 1 0.64 -14.42 63.85 o 13 9 1 74.63 90.10 175.31 o 15 9 1 620.76 663.77 162.82 o 17 9 1 30.58 112.89 135.60 o -16 10 1 4043.85 5297.25 400.83 o -14 10 1 2650.15 2976.68 384.80 o -12 10 1 34.40 -2.97 66.11 o -10 10 1 5306.36 4734.99 628.54 o -8 10 1 5892.24 6003.65 437.74 o -6 10 1 123.75 167.14 99.99 o -4 10 1 281.37 210.74 95.60 o 0 10 1 477.59 305.71 97.60 o 2 10 1 3397.41 2777.48 887.88 o 4 10 1 6740.85 7555.21 504.22 o 6 10 1 3455.56 3629.63 225.22 o 8 10 1 2663.34 2817.26 213.34 o 10 10 1 7602.76 7044.89 1307.94 o 12 10 1 1820.73 1970.60 272.43 o 14 10 1 16.54 77.29 164.75 o -11 11 1 968.90 906.17 256.46 o -9 11 1 30.64 0.73 102.35 o -5 11 1 4632.41 4880.60 1073.51 o -3 11 1 31.40 -28.80 103.46 o -1 11 1 1214.66 611.18 434.76 o 1 11 1 3153.75 2828.41 967.42 o 3 11 1 608.22 366.02 178.18 o 5 11 1 1850.49 2075.15 443.86 o 7 11 1 1013.69 844.90 218.04 o 9 11 1 96.27 -15.77 100.14 o 11 11 1 253.45 312.38 195.47 o -4 12 1 488.81 170.60 116.53 o 0 12 1 408.01 -53.33 177.92 o 2 12 1 781.67 275.36 184.77 o -28 0 2 7.88 -19.32 102.58 o -26 0 2 6593.63 5894.10 507.51 o -24 0 2 10563.59 9675.07 590.48 o -22 0 2 1874.86 2075.79 314.79 o -20 0 2 10447.14 9315.77 527.75 o -18 0 2 19827.95 19421.35 881.53 o -16 0 2 3299.33 3839.60 135.04 o -14 0 2 15714.37 14965.66 445.86 o -12 0 2 62131.80 62555.26 2530.60 o -10 0 2 89595.02 94833.26 3931.14 o -8 0 2 1645.59 1552.32 68.79 o -6 0 2 23453.76 21535.87 288.92 o -4 0 2 98971.48 107085.30 2602.84 o 4 0 2 141030.47 127821.32 909.31 o 6 0 2 185.03 333.93 66.05 o 8 0 2 229520.23 238130.84 3538.99 o 10 0 2 2765.08 2285.82 119.97 o 12 0 2 266.57 248.49 68.16 o 14 0 2 44017.43 49226.35 2767.60 o 16 0 2 7641.28 6940.00 432.49 o 18 0 2 1530.85 1245.70 258.77 o 20 0 2 30403.05 27766.72 419.77 o 22 0 2 3505.38 3350.12 192.06 o 24 0 2 46.32 -15.86 89.78 o 26 0 2 8227.76 7743.32 402.77 o -27 1 2 592.24 526.33 122.75 o -25 1 2 172.93 234.64 103.41 o -23 1 2 665.69 641.86 167.88 o -21 1 2 939.90 873.81 175.71 o -19 1 2 63.08 164.28 100.48 o -17 1 2 36.69 21.42 59.13 o -15 1 2 135.75 85.22 37.32 o -13 1 2 3075.93 3375.85 85.33 o -11 1 2 1974.20 2599.04 262.11 o -9 1 2 1969.62 2148.50 380.42 o -7 1 2 30994.32 29961.77 494.87 o -5 1 2 12721.41 13485.93 958.43 o -3 1 2 1091.76 1758.42 300.47 o -1 1 2 1560.49 927.47 399.38 o 1 1 2 2893.16 2806.19 58.40 o 3 1 2 30314.87 30048.39 390.06 o 5 1 2 140576.55 135425.11 1418.06 o 7 1 2 304.58 441.70 38.62 o 9 1 2 4816.23 4709.61 88.79 o 11 1 2 69670.98 67322.05 929.45 o 13 1 2 2453.96 2404.15 87.75 o 15 1 2 8844.86 8422.61 203.62 o 17 1 2 18301.89 16958.07 387.35 o 19 1 2 5.34 -62.91 75.88 o 21 1 2 492.21 358.61 99.71 o 23 1 2 79.40 55.78 141.20 o 25 1 2 0.56 -31.73 64.87 o -28 2 2 222.50 266.34 120.62 o -26 2 2 4737.18 4585.92 237.99 o -24 2 2 4116.83 3651.31 209.94 o -22 2 2 5526.35 5082.29 200.02 o -20 2 2 378.98 356.36 84.56 o -18 2 2 18984.86 18026.76 436.83 o -16 2 2 4952.42 5291.68 143.97 o -14 2 2 417.60 516.07 42.04 o -12 2 2 6329.47 6398.03 265.25 o -10 2 2 58909.08 58559.92 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