# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' p1 in P32' _shelx_refln_list_code 4 _shelx_F_calc_maximum 203.66 _exptl_crystal_F_000 966.00 _reflns_d_resolution_high 0.7481 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' _cell_length_a 15.4100 _cell_length_b 15.4100 _cell_length_c 8.6170 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 1 -11 4.38 55.81 241.67 o 0 1 -11 324.20 461.06 180.25 o 1 1 -11 533.31 500.66 248.93 o -3 2 -11 577.80 448.96 248.89 o -2 2 -11 130.91 88.16 242.49 o -1 2 -11 1157.32 886.01 235.75 o 0 2 -11 431.29 329.65 178.23 o 1 2 -11 1063.34 1009.24 195.65 o 2 2 -11 1292.39 1236.65 295.58 o -4 3 -11 296.76 249.14 243.53 o -3 3 -11 2647.25 2119.67 378.04 o -2 3 -11 552.70 368.58 259.12 o -1 3 -11 922.03 955.20 193.73 o 0 3 -11 483.60 473.72 182.54 o 1 3 -11 4093.09 3855.76 315.57 o 2 3 -11 3276.14 2879.02 394.10 o -3 4 -11 1382.71 1626.26 318.21 o -2 4 -11 3193.26 3060.20 276.53 o -1 4 -11 3021.68 2897.64 415.33 o 0 4 -11 220.37 338.81 175.52 o 1 4 -11 658.00 795.72 265.39 o -5 5 -11 64.26 154.68 333.72 o -2 5 -11 4380.42 3882.20 329.38 o -1 5 -11 1401.95 1471.98 523.77 o 0 5 -11 3536.09 2954.83 389.48 o -1 1 -10 638.94 551.11 132.54 o 0 1 -10 268.85 43.99 202.00 o 1 1 -10 1585.78 1552.43 199.64 o -3 2 -10 2035.03 1728.81 300.67 o -2 2 -10 311.68 193.40 154.16 o -1 2 -10 743.97 659.91 165.68 o 0 2 -10 503.44 370.17 157.38 o 1 2 -10 243.24 327.58 159.81 o 2 2 -10 5647.93 5209.60 370.32 o -5 3 -10 5526.77 5159.46 528.91 o -4 3 -10 4280.12 3493.55 411.42 o -2 3 -10 680.85 420.95 164.59 o -1 3 -10 1038.31 1031.65 376.44 o 0 3 -10 1297.11 1174.65 184.35 o 1 3 -10 2134.95 2405.27 235.61 o 2 3 -10 97.22 -5.36 191.57 o 3 3 -10 184.48 116.04 295.73 o -7 4 -10 2705.71 2614.50 264.30 o -6 4 -10 305.12 447.74 191.33 o -5 4 -10 2530.85 1954.49 293.55 o -4 4 -10 184.16 258.34 197.14 o -3 4 -10 7474.59 6239.15 598.20 o -2 4 -10 1798.66 1479.27 309.49 o -1 4 -10 2.85 31.20 154.60 o 0 4 -10 1585.05 1566.90 199.96 o 1 4 -10 2756.68 2687.96 291.34 o 2 4 -10 2348.06 2304.76 306.03 o 3 4 -10 957.36 1027.53 373.31 o 4 4 -10 2726.30 2432.70 258.23 o -9 5 -10 956.90 982.93 202.35 o -8 5 -10 1324.41 1252.64 209.77 o -7 5 -10 2315.56 2190.76 331.62 o -6 5 -10 4453.66 4250.25 339.36 o -5 5 -10 4419.06 3944.06 443.13 o -4 5 -10 396.22 853.39 231.05 o -3 5 -10 6591.69 6205.32 599.41 o -2 5 -10 2357.98 2110.32 223.10 o -1 5 -10 1685.81 1958.13 338.49 o 0 5 -10 195.88 402.31 167.42 o 1 5 -10 388.46 264.40 167.49 o 2 5 -10 1020.06 889.04 189.69 o 3 5 -10 901.91 867.93 193.73 o 4 5 -10 1280.53 1196.58 209.43 o 5 5 -10 589.50 670.31 203.19 o -10 6 -10 31.67 224.00 190.22 o -9 6 -10 603.16 545.32 192.85 o -8 6 -10 682.95 871.91 198.50 o -7 6 -10 1193.94 811.33 193.82 o -6 6 -10 5535.14 4785.35 375.14 o -5 6 -10 1150.19 1137.48 257.31 o -4 6 -10 1380.96 1584.41 274.50 o -3 6 -10 528.21 779.53 170.05 o -2 6 -10 3163.49 2617.72 363.65 o -1 6 -10 1989.49 1763.97 240.81 o 0 6 -10 428.69 670.37 179.79 o 1 6 -10 51.88 19.30 180.77 o 2 6 -10 488.71 617.94 261.02 o 3 6 -10 661.80 461.18 259.60 o 4 6 -10 1891.99 1760.34 326.07 o -9 7 -10 1486.36 1569.15 234.79 o -8 7 -10 226.85 180.55 181.24 o -7 7 -10 313.46 339.18 295.73 o -6 7 -10 444.72 195.87 325.92 o -5 7 -10 570.66 898.03 194.07 o -4 7 -10 1793.83 1254.32 262.36 o -3 7 -10 1254.15 1376.78 192.99 o -2 7 -10 1783.63 1659.01 295.90 o -1 7 -10 1338.50 946.79 170.24 o 0 7 -10 917.08 866.72 194.19 o 1 7 -10 170.05 -26.42 172.08 o 2 7 -10 615.34 486.76 325.38 o -9 8 -10 367.95 478.63 198.62 o -8 8 -10 959.38 803.49 201.85 o -7 8 -10 59.11 171.16 180.55 o -6 8 -10 1297.77 965.56 344.65 o -5 8 -10 6058.82 6226.83 442.19 o -4 8 -10 1758.89 1907.10 225.89 o -3 8 -10 460.15 486.15 171.62 o -2 8 -10 10.75 14.80 148.22 o -1 8 -10 1661.12 1510.98 222.65 o 0 8 -10 152.59 344.93 145.76 o 1 8 -10 964.26 628.36 207.46 o -8 9 -10 2125.50 1906.71 248.65 o -7 9 -10 36.26 -243.42 324.19 o -6 9 -10 3515.19 3558.71 324.01 o -5 9 -10 4130.69 3448.45 317.28 o -4 9 -10 1048.48 873.44 162.93 o -3 9 -10 2965.05 2713.90 350.20 o -2 9 -10 471.86 436.30 277.31 o -1 9 -10 1201.26 1299.76 255.77 o -6 10 -10 352.48 206.57 178.18 o -5 10 -10 299.63 102.51 170.71 o -4 10 -10 2491.69 2442.86 223.45 o 0 0 -9 12839.80 10513.13 1062.45 o -1 1 -9 2314.50 2146.92 176.86 o 0 1 -9 4456.53 4254.10 268.45 o 1 1 -9 741.33 756.79 105.07 o -3 2 -9 6410.40 6050.00 410.37 o -2 2 -9 3880.41 3414.28 225.55 o -1 2 -9 1393.98 1437.00 143.14 o 0 2 -9 355.18 372.84 149.49 o 1 2 -9 6440.94 6089.45 392.29 o 2 2 -9 6167.90 5143.34 395.36 o -5 3 -9 765.98 776.46 208.02 o -4 3 -9 1361.76 1527.61 243.31 o -3 3 -9 1973.25 1927.61 194.32 o -2 3 -9 2386.21 2449.25 222.02 o -1 3 -9 1679.61 1555.50 182.15 o 0 3 -9 1000.02 941.53 106.35 o 1 3 -9 2926.25 2384.41 237.68 o 2 3 -9 659.61 750.21 246.55 o 3 3 -9 3673.35 3660.09 280.67 o -7 4 -9 11.20 -15.13 141.63 o -6 4 -9 446.39 792.25 168.43 o -5 4 -9 3817.13 3850.51 403.39 o -4 4 -9 7443.64 7258.40 616.21 o -3 4 -9 1234.81 1150.50 168.34 o -2 4 -9 916.50 923.59 152.45 o -1 4 -9 2161.07 2260.54 194.39 o 0 4 -9 345.49 376.31 107.42 o 1 4 -9 973.47 1088.35 162.05 o 2 4 -9 1010.81 1300.36 181.39 o 3 4 -9 360.66 421.50 156.66 o 4 4 -9 1724.66 1764.37 282.75 o -9 5 -9 834.19 721.63 254.78 o -8 5 -9 3300.13 3105.80 493.62 o -7 5 -9 1566.18 1814.51 205.81 o -6 5 -9 2750.05 2616.95 249.05 o -5 5 -9 2129.09 2124.12 283.53 o -4 5 -9 2106.90 2240.61 278.52 o -3 5 -9 190.18 79.81 128.37 o -2 5 -9 321.80 415.12 192.95 o -1 5 -9 7.25 185.13 106.14 o 0 5 -9 1194.90 1489.42 260.81 o 1 5 -9 906.85 936.09 241.59 o 2 5 -9 369.48 441.91 155.00 o 3 5 -9 1296.32 1409.20 197.58 o 4 5 -9 992.42 956.84 382.38 o 5 5 -9 160.45 108.39 163.00 o -11 6 -9 493.52 355.33 179.24 o -10 6 -9 554.32 706.38 176.40 o -9 6 -9 364.22 151.84 155.51 o -8 6 -9 1030.08 1000.66 195.13 o -7 6 -9 3548.22 3445.95 291.77 o -6 6 -9 538.31 216.30 154.17 o -5 6 -9 2081.55 1611.53 277.09 o -4 6 -9 421.12 174.67 148.26 o -3 6 -9 1256.95 1378.96 179.07 o -2 6 -9 1158.88 1172.15 136.39 o -1 6 -9 1126.18 1221.88 149.32 o 0 6 -9 379.29 257.36 184.48 o 1 6 -9 979.54 1016.96 182.37 o 2 6 -9 215.99 33.06 167.27 o 3 6 -9 826.52 880.36 171.66 o 4 6 -9 217.06 15.28 159.32 o 5 6 -9 2075.49 1786.51 230.82 o 6 6 -9 1253.15 1053.05 313.63 o -12 7 -9 370.77 67.03 182.10 o -11 7 -9 1106.67 1258.14 212.27 o -10 7 -9 366.42 539.51 188.18 o -9 7 -9 99.39 81.87 160.05 o -8 7 -9 1652.55 1422.56 208.13 o -7 7 -9 2137.33 2114.89 229.90 o -6 7 -9 2173.91 1982.06 223.72 o -5 7 -9 753.68 602.17 210.96 o -4 7 -9 3910.53 3306.42 270.40 o -3 7 -9 859.22 1428.04 591.61 o -2 7 -9 111.69 162.04 106.14 o -1 7 -9 409.81 235.09 125.32 o 0 7 -9 395.88 375.04 205.30 o 1 7 -9 532.17 1032.18 190.46 o 2 7 -9 115.61 28.83 153.65 o 3 7 -9 1973.40 2028.01 337.39 o 4 7 -9 1522.29 1423.98 320.29 o 5 7 -9 4299.59 3463.96 465.42 o -12 8 -9 2613.72 2194.58 407.08 o -11 8 -9 3067.18 3238.79 298.03 o -10 8 -9 1150.73 1074.24 209.65 o -9 8 -9 558.88 373.72 177.54 o -8 8 -9 369.44 366.49 175.69 o -7 8 -9 1685.27 1915.60 272.75 o -6 8 -9 1760.27 1549.99 206.66 o -5 8 -9 1091.47 1133.04 188.91 o -4 8 -9 1861.79 2097.72 301.73 o -3 8 -9 227.30 242.11 121.87 o -2 8 -9 1404.81 1261.42 288.34 o -1 8 -9 2621.76 2682.65 213.18 o 0 8 -9 1077.09 1146.75 194.86 o 1 8 -9 401.03 331.26 238.13 o 2 8 -9 919.13 939.50 194.69 o 3 8 -9 2803.38 2610.76 276.03 o 4 8 -9 583.32 468.10 189.26 o -12 9 -9 1409.02 1304.01 231.99 o -11 9 -9 649.43 742.62 205.11 o -10 9 -9 4770.56 4618.72 370.22 o -9 9 -9 1300.38 1232.93 215.91 o -8 9 -9 1139.12 1232.83 207.88 o -7 9 -9 1844.08 2058.31 228.01 o -6 9 -9 271.80 254.13 165.01 o -5 9 -9 2942.51 2621.50 259.84 o -4 9 -9 3429.13 3163.44 269.62 o -3 9 -9 521.37 410.54 173.06 o -2 9 -9 14.39 -125.92 125.92 o -1 9 -9 956.01 881.76 148.38 o 0 9 -9 1063.74 1205.75 207.44 o 1 9 -9 812.12 704.45 394.28 o 2 9 -9 371.14 339.14 193.21 o 3 9 -9 427.58 492.82 193.76 o -11 10 -9 465.27 291.33 192.90 o -10 10 -9 825.34 720.92 205.99 o -9 10 -9 1623.91 1666.41 239.09 o -8 10 -9 1753.78 1733.21 227.84 o -7 10 -9 1055.39 880.58 231.22 o -6 10 -9 572.55 637.29 176.63 o -5 10 -9 5347.09 5433.58 340.51 o -4 10 -9 423.77 583.56 195.64 o -3 10 -9 5770.32 5876.08 343.06 o -2 10 -9 1944.83 2272.08 320.44 o -1 10 -9 309.67 391.40 178.32 o 0 10 -9 1560.66 1501.32 222.16 o 1 10 -9 1541.46 1734.07 233.04 o -11 11 -9 407.74 351.98 200.88 o -10 11 -9 59.88 77.55 213.96 o -9 11 -9 477.42 160.68 234.98 o -8 11 -9 1011.17 716.17 195.88 o -7 11 -9 506.26 767.59 197.94 o -6 11 -9 528.67 371.47 178.02 o -5 11 -9 719.89 898.24 155.61 o -4 11 -9 2282.15 2327.01 220.12 o -3 11 -9 3726.29 3782.72 239.51 o -2 11 -9 1090.88 845.55 162.83 o -1 11 -9 449.89 440.77 152.30 o 0 11 -9 366.11 399.28 188.43 o -9 12 -9 338.69 322.47 194.45 o -8 12 -9 21.85 -75.08 174.97 o -7 12 -9 928.60 901.55 405.23 o -6 12 -9 2446.35 2032.00 243.01 o -5 12 -9 1047.26 919.69 237.86 o -4 12 -9 479.45 640.01 141.68 o -3 12 -9 135.19 125.90 144.55 o -1 1 -8 6194.86 6129.12 266.14 o 0 1 -8 10793.85 10595.83 397.31 o 1 1 -8 2798.30 2580.37 151.82 o -3 2 -8 4045.29 3751.61 259.95 o -2 2 -8 212.57 171.32 95.73 o -1 2 -8 3232.36 3220.01 193.27 o 0 2 -8 7259.26 6641.36 507.32 o 1 2 -8 596.63 577.84 97.69 o 2 2 -8 6275.92 5714.96 372.31 o -5 3 -8 634.69 721.65 133.91 o -4 3 -8 6594.21 6229.42 382.76 o -3 3 -8 2892.90 3247.12 237.41 o -2 3 -8 193.75 351.48 110.89 o -1 3 -8 2732.59 2976.56 185.77 o 0 3 -8 4798.07 4702.07 312.08 o 1 3 -8 1175.06 1256.63 161.92 o 2 3 -8 5232.58 4977.62 537.66 o 3 3 -8 234.37 216.80 104.37 o -7 4 -8 196.63 227.39 139.04 o -6 4 -8 948.05 1150.27 288.58 o -5 4 -8 3276.60 3181.69 328.88 o -4 4 -8 164.07 118.40 164.05 o -3 4 -8 1469.74 1296.66 259.53 o -2 4 -8 714.19 1036.76 102.17 o -1 4 -8 1006.77 791.42 111.32 o 0 4 -8 894.50 1023.01 208.63 o 1 4 -8 6296.43 5682.37 539.11 o 2 4 -8 1120.13 1048.23 128.34 o 3 4 -8 4849.91 4925.99 344.49 o 4 4 -8 741.58 880.91 160.48 o -9 5 -8 172.25 113.62 173.60 o -8 5 -8 1579.20 1377.18 238.04 o -7 5 -8 2259.85 1810.52 214.26 o -6 5 -8 1331.35 1263.52 167.71 o -5 5 -8 9.96 -161.94 161.94 o -4 5 -8 1174.74 1307.34 160.60 o -3 5 -8 3233.63 3358.31 211.58 o -2 5 -8 494.99 599.30 94.91 o -1 5 -8 29.76 176.25 120.72 o 0 5 -8 2048.66 2190.03 293.76 o 1 5 -8 79.44 101.91 188.56 o 2 5 -8 8410.20 7922.06 529.03 o 3 5 -8 6068.39 5973.44 514.01 o 4 5 -8 1983.73 1633.61 205.96 o 5 5 -8 184.38 -44.15 163.94 o -11 6 -8 1731.25 1529.65 212.27 o -10 6 -8 511.18 449.38 159.67 o -9 6 -8 1538.46 1295.74 186.56 o -8 6 -8 4485.05 3492.20 295.68 o -7 6 -8 1194.89 1137.92 173.91 o -6 6 -8 457.26 653.76 158.88 o -5 6 -8 1027.48 1016.23 221.63 o -4 6 -8 718.46 642.11 172.76 o -3 6 -8 3221.98 3184.91 175.00 o -2 6 -8 14.65 -49.18 105.60 o -1 6 -8 1929.88 2123.39 206.28 o 0 6 -8 8902.53 9113.51 479.44 o 1 6 -8 1929.44 1999.21 209.57 o 2 6 -8 2126.49 2272.25 217.20 o 3 6 -8 1444.93 1279.84 187.89 o 4 6 -8 4852.63 4315.08 349.28 o 5 6 -8 1.79 25.05 223.64 o 6 6 -8 878.95 923.24 190.28 o -13 7 -8 2993.21 2976.04 297.93 o -12 7 -8 4227.00 4228.56 462.48 o -11 7 -8 441.00 228.84 157.96 o -10 7 -8 1470.89 1459.24 199.05 o -9 7 -8 2282.08 2106.99 229.33 o -8 7 -8 287.08 -6.63 183.06 o -7 7 -8 1033.52 821.16 166.40 o -6 7 -8 376.97 349.13 209.82 o -5 7 -8 643.35 785.27 207.03 o -4 7 -8 2562.34 2845.55 266.40 o -3 7 -8 1056.14 1044.65 207.27 o -2 7 -8 1096.20 1312.20 141.15 o -1 7 -8 6506.18 6709.29 442.31 o 0 7 -8 4646.20 5023.69 349.66 o 1 7 -8 812.90 794.73 132.52 o 2 7 -8 2441.61 2608.30 245.55 o 3 7 -8 992.98 854.09 260.01 o 4 7 -8 3795.93 3515.51 491.90 o 5 7 -8 1398.39 1239.71 202.22 o 6 7 -8 616.22 696.06 254.52 o 7 7 -8 225.72 204.32 188.68 o -14 8 -8 331.22 541.25 198.08 o -13 8 -8 2627.50 2748.99 388.14 o -12 8 -8 856.09 960.05 198.27 o -11 8 -8 852.92 820.26 183.57 o -10 8 -8 451.08 290.79 163.83 o -9 8 -8 639.68 623.16 171.02 o -8 8 -8 3242.70 3333.14 285.29 o -7 8 -8 2529.11 2560.85 330.15 o -6 8 -8 1951.36 1625.56 204.87 o -5 8 -8 1174.61 1191.23 168.46 o -4 8 -8 2710.38 2834.20 200.34 o -3 8 -8 1756.15 1695.64 158.78 o -2 8 -8 1581.77 1620.67 167.11 o -1 8 -8 171.83 438.37 146.80 o 0 8 -8 4.83 179.86 147.90 o 1 8 -8 4348.91 4625.81 364.68 o 2 8 -8 954.03 869.13 176.20 o 3 8 -8 519.16 528.61 230.31 o 4 8 -8 426.48 562.95 267.37 o 5 8 -8 2961.32 2358.02 392.68 o 6 8 -8 1474.35 1498.45 326.85 o -14 9 -8 648.91 673.63 211.73 o -13 9 -8 1583.78 1394.01 229.79 o -12 9 -8 453.99 505.93 187.21 o -11 9 -8 4640.55 4290.57 345.56 o -10 9 -8 1024.97 961.95 266.36 o -9 9 -8 403.41 352.38 188.02 o -8 9 -8 1877.26 1956.98 223.09 o -7 9 -8 170.35 36.30 143.89 o -6 9 -8 2974.35 3125.24 266.08 o -5 9 -8 224.64 272.47 91.40 o -4 9 -8 3630.86 3629.30 235.25 o -3 9 -8 38.23 104.48 117.43 o -2 9 -8 5407.74 5448.73 302.03 o -1 9 -8 4334.92 4079.30 434.43 o 0 9 -8 2374.90 2574.16 335.66 o 1 9 -8 1023.68 985.69 225.28 o 2 9 -8 257.03 447.46 248.73 o 3 9 -8 1750.95 1577.05 218.06 o 4 9 -8 1284.39 1028.10 282.40 o 5 9 -8 402.26 327.18 190.53 o -14 10 -8 2140.99 2289.20 283.84 o -13 10 -8 513.60 848.18 208.39 o -12 10 -8 4060.41 3436.71 321.51 o -11 10 -8 3119.40 3306.99 300.36 o -10 10 -8 1890.37 1753.74 224.78 o -9 10 -8 2433.13 2088.13 241.80 o -8 10 -8 2906.35 2585.12 256.65 o -7 10 -8 846.31 689.64 245.39 o -6 10 -8 813.21 984.78 202.49 o -5 10 -8 3518.37 3442.76 200.41 o -4 10 -8 5650.75 6146.90 300.72 o -3 10 -8 1378.28 1609.78 165.26 o -2 10 -8 836.21 987.75 146.67 o -1 10 -8 2142.28 2083.66 224.10 o 0 10 -8 52.19 -22.29 155.24 o 1 10 -8 78.74 54.39 193.06 o 2 10 -8 676.22 866.68 225.56 o 3 10 -8 1264.34 1103.31 211.36 o 4 10 -8 153.20 -6.28 177.93 o -14 11 -8 1083.94 962.80 325.30 o -13 11 -8 152.34 155.11 184.25 o -12 11 -8 1629.02 1731.66 247.38 o -11 11 -8 189.52 -41.93 225.02 o -10 11 -8 1053.66 1042.36 210.94 o -9 11 -8 2768.50 2544.56 266.75 o -8 11 -8 1096.68 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