# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' I in space group R-3 redone by GF' _shelx_refln_list_code 4 _shelx_F_calc_maximum 628.69 _exptl_crystal_F_000 2831.02 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 22.6760 _cell_length_b 22.6760 _cell_length_c 13.5195 _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 2 0 5543.23 5439.41 309.37 o 0 3 0 43542.25 43024.23 166.76 o -2 4 0 79866.56 80010.90 551.87 o -4 5 0 27759.06 26542.05 262.48 o -1 5 0 16.37 89.42 53.62 o -3 6 0 42627.36 41347.27 144.06 o 0 6 0 62270.54 59673.32 1244.28 o -5 7 0 34300.84 33581.94 584.46 o -2 7 0 7077.51 7250.97 113.67 o -7 8 0 8366.15 7920.81 46.24 o -4 8 0 42542.13 42682.30 260.80 o -1 8 0 574.93 663.82 67.82 o -6 9 0 882.27 1144.53 164.47 o -3 9 0 18043.73 18453.70 633.73 o 0 9 0 1244.75 2043.87 225.65 o -8 10 0 121633.56 118646.73 757.69 o -5 10 0 704.79 1047.47 208.31 o -2 10 0 55895.80 53454.80 521.41 o -10 11 0 103.56 108.92 6.75 o -7 11 0 1073.62 1313.27 146.28 o -4 11 0 1381.40 1625.87 158.35 o -1 11 0 16011.20 17115.73 255.28 o -9 12 0 1328.07 1539.56 135.90 o -6 12 0 41321.36 40581.36 200.96 o -3 12 0 22873.27 23176.52 775.42 o 0 12 0 3693.58 4316.57 277.21 o -11 13 0 11.65 151.27 264.89 o -8 13 0 2771.93 2809.60 115.43 o -5 13 0 2891.97 2945.81 84.14 o -2 13 0 7864.91 8370.54 258.34 o -13 14 0 2569.51 2800.06 225.89 o -10 14 0 8491.28 7998.91 84.12 o -7 14 0 4075.62 3865.39 196.02 o -4 14 0 17059.85 17910.93 545.05 o -1 14 0 1656.06 2264.15 234.02 o -12 15 0 253.60 259.63 50.53 o -9 15 0 1275.10 1086.33 161.73 o -6 15 0 482.13 889.76 193.98 o -3 15 0 265.60 446.66 101.09 o 0 15 0 743.83 724.36 124.76 o -14 16 0 46602.39 41928.77 1296.91 o -11 16 0 782.45 851.10 146.91 o -8 16 0 68452.61 63647.63 298.81 o -5 16 0 102.13 153.80 164.57 o -2 16 0 15373.08 15155.75 178.28 o -16 17 0 228.72 313.36 79.18 o -13 17 0 140.96 220.17 111.16 o -10 17 0 10931.00 11370.54 239.91 o -7 17 0 5111.49 5561.36 256.54 o -4 17 0 5249.16 4855.36 186.91 o -1 17 0 249.90 317.28 97.61 o -15 18 0 133.26 248.04 164.29 o -12 18 0 2674.42 3521.26 348.32 o -9 18 0 2872.56 3000.21 89.08 o -6 18 0 18194.99 16559.52 526.08 o -3 18 0 2227.23 2325.51 374.43 o 0 18 0 1846.23 2521.04 199.75 o -17 19 0 5113.74 4719.67 243.94 o -14 19 0 1061.00 1460.82 185.60 o -11 19 0 180.09 376.99 159.93 o -8 19 0 764.23 813.79 121.75 o -5 19 0 24746.85 23255.27 847.38 o -2 19 0 341.73 332.15 103.40 o -19 20 0 15.54 81.96 146.66 o -16 20 0 2662.32 2808.54 145.81 o -13 20 0 13.51 81.47 101.08 o -10 20 0 438.05 476.81 18.05 o -7 20 0 11.17 111.20 200.46 o -4 20 0 1768.17 2018.48 198.38 o -1 20 0 2388.20 2363.94 206.23 o -18 21 0 63.55 101.09 47.24 o -15 21 0 6138.00 5845.15 288.54 o -12 21 0 689.71 630.73 92.89 o -9 21 0 809.12 773.72 154.98 o -6 21 0 1739.50 2139.46 108.22 o -3 21 0 5777.32 5386.53 186.48 o 0 21 0 1536.71 1488.57 404.01 o -20 22 0 3387.81 3184.65 79.34 o -17 22 0 19.05 145.54 415.81 o -14 22 0 6051.02 5678.93 272.09 o -11 22 0 13955.00 12954.59 222.43 o -8 22 0 747.25 788.74 212.45 o -5 22 0 125.03 259.22 198.00 o -2 22 0 4908.11 4820.93 274.72 o -22 23 0 10.27 116.86 567.42 o -19 23 0 623.27 606.35 123.24 o -16 23 0 1248.89 1780.92 135.10 o -13 23 0 12.71 102.82 263.57 o -10 23 0 54.89 139.56 95.96 o -7 23 0 366.50 452.87 95.42 o -4 23 0 546.85 513.77 30.77 o -1 23 0 1127.89 1170.09 903.91 o -21 24 0 292.70 566.09 502.59 o -18 24 0 6231.20 5773.44 326.10 o -15 24 0 104.04 327.33 200.90 o -12 24 0 2786.15 2959.04 194.65 o -9 24 0 385.98 413.74 130.07 o -6 24 0 16054.22 15280.84 146.63 o -3 24 0 806.56 1003.19 620.16 o 0 24 0 2541.64 3227.56 896.58 o -23 25 0 229.81 490.43 881.55 o -20 25 0 52.54 144.56 647.14 o -17 25 0 109.41 116.86 6.76 o -14 25 0 229.20 241.32 192.95 o -11 25 0 58.56 109.11 172.62 o -8 25 0 10.07 66.87 183.06 o -5 25 0 361.50 445.85 193.20 o -2 25 0 36.72 70.26 89.17 o -19 26 0 91.32 126.32 129.02 o -16 26 0 9023.01 8194.05 198.75 o -13 26 0 163.60 395.17 697.80 o -10 26 0 1110.93 1615.96 156.05 o -7 26 0 802.66 911.99 456.67 o -18 27 0 129.02 181.72 33.10 o -15 27 0 45.99 72.28 93.22 o -12 27 0 341.51 423.55 133.08 o -9 27 0 53.46 181.03 849.12 o -1 1 1 1818.31 2142.68 304.14 o -3 2 1 10343.30 11880.14 586.75 o 0 2 1 395254.41 466214.44 1496.16 o -5 3 1 3569.60 3792.42 96.73 o -2 3 1 17111.38 17328.97 444.67 o 1 3 1 1023.36 1501.08 118.92 o -7 4 1 13676.29 12917.46 121.04 o -4 4 1 42123.87 42580.12 239.61 o -1 4 1 44390.57 45341.24 211.15 o 2 4 1 22809.44 24660.38 280.22 o -9 5 1 49996.07 50788.99 213.14 o -6 5 1 83892.48 82785.50 251.25 o -3 5 1 157468.89 158074.88 2114.12 o 0 5 1 25171.40 25916.44 296.87 o 3 5 1 4490.80 4791.69 121.74 o -11 6 1 594.66 880.66 136.49 o -8 6 1 35408.22 35400.49 482.35 o -5 6 1 105431.07 106531.26 1313.23 o -2 6 1 247497.16 253990.52 1144.92 o 1 6 1 34083.71 34374.91 370.17 o 4 6 1 33017.02 34228.72 265.69 o -13 7 1 2289.52 2312.64 245.38 o -10 7 1 1444.37 1407.48 124.14 o -7 7 1 14615.70 16540.12 321.79 o -4 7 1 22363.55 22270.83 202.51 o -1 7 1 2060.44 2038.70 197.04 o 2 7 1 3312.63 3925.22 148.25 o 5 7 1 12768.46 12114.48 1097.11 o -15 8 1 10662.52 10493.24 174.14 o -12 8 1 78639.41 73442.23 316.98 o -9 8 1 2754.80 2909.09 225.18 o -6 8 1 907.74 1222.45 118.29 o -3 8 1 4076.63 4320.94 127.60 o 0 8 1 21305.43 21854.87 405.98 o 3 8 1 2578.47 3223.49 232.31 o 6 8 1 35389.48 34632.55 188.52 o -17 9 1 3505.11 3596.47 146.75 o -14 9 1 6710.02 6250.29 278.06 o -11 9 1 23270.78 22042.84 273.41 o -8 9 1 17013.38 19028.35 486.28 o -5 9 1 10477.12 12875.89 616.72 o -2 9 1 16305.30 16969.15 500.69 o 1 9 1 3587.73 3258.83 162.28 o 4 9 1 16664.02 15199.36 708.42 o 7 9 1 50.02 118.65 45.27 o -19 10 1 8.31 83.37 165.36 o -16 10 1 5562.26 6112.54 132.94 o -13 10 1 6392.39 6218.40 269.83 o -10 10 1 34199.85 33398.89 537.28 o -7 10 1 14035.13 13460.07 904.63 o -4 10 1 128905.19 125625.03 1386.71 o -1 10 1 1267.48 1299.98 78.46 o 2 10 1 49265.76 48082.58 275.57 o 5 10 1 500.74 718.64 174.72 o 8 10 1 20794.21 21777.67 410.52 o -21 11 1 1357.09 1612.60 139.11 o -18 11 1 285.91 458.64 242.69 o -15 11 1 1190.72 1488.13 188.30 o -12 11 1 101.69 305.61 117.46 o -9 11 1 1.09 44.26 94.33 o -6 11 1 6992.80 7031.18 203.12 o -3 11 1 5240.84 5512.75 153.85 o 0 11 1 7914.59 7873.57 119.18 o 3 11 1 653.01 949.18 132.27 o 6 11 1 1318.47 1615.87 115.69 o 9 11 1 2311.56 2332.41 139.84 o -23 12 1 781.63 920.96 134.35 o -20 12 1 4358.34 4231.20 323.20 o -17 12 1 34.81 104.20 131.58 o -14 12 1 64603.13 59185.75 733.47 o -11 12 1 34923.71 33299.11 377.47 o -8 12 1 30219.76 30123.64 328.30 o -5 12 1 2003.55 2393.52 115.78 o -2 12 1 39275.39 36459.26 997.43 o 1 12 1 2320.05 2216.01 187.76 o 4 12 1 33312.24 31506.81 545.83 o 7 12 1 1379.93 2399.62 313.18 o 10 12 1 1757.75 2010.52 139.19 o -25 13 1 185.17 216.48 153.08 o -22 13 1 1745.48 2193.88 226.79 o -19 13 1 1366.78 2227.47 308.44 o -16 13 1 7135.95 6932.98 250.14 o -13 13 1 20.30 66.53 20.07 o -10 13 1 1880.96 1831.19 72.71 o -7 13 1 17876.98 18612.29 233.01 o -4 13 1 3124.31 3163.51 274.74 o -1 13 1 765.59 896.97 132.48 o 2 13 1 139.06 372.40 184.63 o 5 13 1 1.93 226.35 204.68 o 8 13 1 3605.84 3784.82 160.24 o 11 13 1 822.38 990.27 105.44 o -27 14 1 215.79 448.54 422.20 o -24 14 1 396.73 546.17 279.83 o -21 14 1 2355.25 1998.81 234.46 o -18 14 1 19650.09 19814.96 222.94 o -15 14 1 455.19 554.07 97.95 o -12 14 1 39615.13 38817.64 633.40 o -9 14 1 1944.31 2187.03 123.91 o -6 14 1 29126.91 28730.35 264.99 o -3 14 1 234.11 284.52 71.19 o 0 14 1 19481.91 20951.98 243.68 o 3 14 1 38.81 116.05 44.53 o 6 14 1 5506.82 5355.18 146.99 o 9 14 1 135.73 735.67 246.34 o 12 14 1 1209.88 1548.41 172.95 o -26 15 1 500.65 812.00 853.20 o -23 15 1 3140.75 3068.92 213.52 o -20 15 1 440.74 526.46 93.48 o -17 15 1 5795.66 5417.04 299.11 o -14 15 1 473.30 514.24 112.64 o -11 15 1 3099.59 2993.60 282.92 o -8 15 1 180.27 300.02 151.50 o -5 15 1 1690.17 2276.25 148.93 o -2 15 1 12238.52 12687.96 536.61 o 1 15 1 5497.39 5667.71 195.69 o 4 15 1 678.34 1074.11 270.29 o 7 15 1 21.47 96.87 203.00 o 10 15 1 238.82 239.09 233.39 o -25 16 1 104.76 129.02 233.06 o -22 16 1 6750.25 6613.76 114.89 o -19 16 1 409.22 490.20 118.69 o -16 16 1 4545.36 4595.03 81.32 o -13 16 1 3677.84 3731.32 136.38 o -10 16 1 22892.71 21625.88 588.62 o -7 16 1 764.60 869.86 125.26 o -4 16 1 11582.88 11305.53 459.77 o -1 16 1 3949.75 4254.99 287.34 o 2 16 1 229.22 551.63 203.86 o 5 16 1 289.47 331.18 121.84 o 8 16 1 11879.08 14507.26 329.74 o 11 16 1 4.87 67.55 163.47 o -27 17 1 683.14 889.02 479.64 o -24 17 1 132.18 427.06 116.96 o -21 17 1 318.03 322.00 89.17 o -18 17 1 280.20 441.28 82.64 o -15 17 1 511.36 917.57 247.59 o -12 17 1 8487.01 7841.21 324.55 o -9 17 1 1369.47 1448.28 130.40 o -6 17 1 4374.52 4354.83 144.54 o -3 17 1 799.52 765.42 166.93 o 0 17 1 65.09 88.64 161.62 o 3 17 1 49.39 198.92 251.98 o 6 17 1 863.64 879.20 174.54 o 9 17 1 39.38 152.67 870.05 o -26 18 1 2961.33 2990.53 401.35 o -23 18 1 1482.01 1679.47 129.00 o -20 18 1 8622.65 8191.45 118.83 o -17 18 1 10101.34 9269.11 154.40 o -14 18 1 1266.43 1185.02 76.40 o -11 18 1 1423.69 1695.95 237.30 o -8 18 1 13049.97 13233.94 210.14 o -5 18 1 3697.49 4277.86 333.51 o -2 18 1 4703.82 4410.01 231.58 o 1 18 1 84.25 160.35 83.10 o 4 18 1 11039.89 10711.51 469.07 o 7 18 1 493.22 598.52 508.67 o -25 19 1 14.85 47.96 552.56 o -22 19 1 647.33 960.60 370.86 o -19 19 1 3.63 91.40 81.58 o -16 19 1 2.18 43.31 28.17 o -13 19 1 645.96 679.75 164.66 o -10 19 1 1099.24 1164.20 49.71 o -7 19 1 1669.40 1684.32 147.87 o -4 19 1 263.96 441.28 108.91 o -1 19 1 575.67 870.52 209.30 o 2 19 1 272.59 346.37 104.42 o 5 19 1 12.10 49.98 431.65 o 8 19 1 292.30 564.73 451.25 o -24 20 1 2064.55 2680.21 447.27 o -21 20 1 235.89 306.42 91.63 o -18 20 1 2098.55 2058.71 155.19 o -15 20 1 635.11 690.79 72.55 o -12 20 1 1419.43 1453.05 132.73 o -9 20 1 183.55 334.19 339.34 o -6 20 1 11438.23 10687.38 711.97 o -3 20 1 141.64 239.19 104.74 o 0 20 1 10029.38 8886.27 96.22 o 3 20 1 1854.81 2004.52 107.96 o 6 20 1 4290.39 4282.19 464.23 o -26 21 1 495.34 655.94 258.06 o -23 21 1 221.34 499.21 624.86 o -20 21 1 264.62 439.79 117.07 o -17 21 1 47.01 155.09 108.13 o -14 21 1 281.25 289.51 51.17 o -11 21 1 204.99 249.76 151.58 o -8 21 1 12.31 40.30 22.52 o -5 21 1 1894.24 2239.87 183.73 o -2 21 1 26.68 96.13 303.70 o 1 21 1 8005.02 7439.78 195.20 o 4 21 1 77.94 93.89 46.61 o -25 22 1 409.15 710.65 913.99 o -22 22 1 2104.13 2603.88 281.73 o -19 22 1 767.57 742.11 187.61 o -16 22 1 9562.03 9072.47 255.13 o -13 22 1 0.58 160.69 96.63 o -10 22 1 6098.54 6176.64 131.29 o -7 22 1 1.68 42.75 38.22 o -4 22 1 4941.10 4769.40 118.75 o -1 22 1 42.59 83.28 65.56 o 2 22 1 936.92 912.00 31.08 o -24 23 1 12.32 62.83 940.31 o -21 23 1 446.94 764.03 991.69 o -18 23 1 210.20 229.93 182.63 o -15 23 1 722.45 667.06 35.71 o -12 23 1 508.86 618.40 236.56 o -9 23 1 4.00 104.62 69.35 o -6 23 1 150.19 344.54 286.75 o -3 23 1 118.90 356.45 159.23 o 0 23 1 66.48 131.05 91.19 o -23 24 1 118.03 353.97 395.17 o -20 24 1 3342.99 3867.71 789.90 o -17 24 1 202.41 393.19 129.79 o -14 24 1 4909.47 4772.33 288.11 o -11 24 1 1448.02 1376.03 143.28 o -8 24 1 8840.07 8476.05 169.77 o -5 24 1 1.78 34.45 8.10 o -2 24 1 2300.90 2992.39 835.09 o -22 25 1 577.87 841.04 940.35 o -19 25 1 17.80 116.86 502.58 o -16 25 1 62.66 191.17 1007.86 o -13 25 1 227.19 291.62 189.85 o -10 25 1 2464.81 2214.24 406.92 o -7 25 1 28.77 67.55 445.84 o -4 25 1 675.54 838.35 472.88 o -21 26 1 425.99 605.95 281.69 o -18 26 1 3758.55 4079.30 851.41 o -15 26 1 735.88 838.35 805.93 o -12 26 1 2239.97 2157.31 80.40 o -9 26 1 50.27 172.26 607.96 o -6 26 1 2902.70 2583.75 13.51 o -17 27 1 326.60 678.22 895.07 o -14 27 1 638.02 862.67 997.10 o -11 27 1 63.81 86.46 163.47 o -8 27 1 51.79 118.89 818.04 o 0 1 2 15251.50 15277.90 370.21 o -2 2 2 166991.38 174448.92 2203.87 o 1 2 2 276.77 464.61 84.16 o -4 3 2 25143.22 26652.22 221.92 o -1 3 2 37433.52 37828.67 278.07 o 2 3 2 25005.72 25671.53 253.48 o -6 4 2 16081.09 15907.34 267.88 o -3 4 2 58997.64 59432.80 186.32 o 0 4 2 48449.66 46762.44 971.23 o 3 4 2 2018.20 2178.27 173.72 o -8 5 2 19300.82 19822.10 175.67 o -5 5 2 54667.77 53912.44 674.02 o -2 5 2 25261.82 26478.01 579.64 o 1 5 2 3002.49 3017.06 108.76 o 4 5 2 3923.36 4357.36 174.47 o -10 6 2 29813.77 28582.12 229.52 o -7 6 2 417.86 651.72 123.37 o -4 6 2 131837.39 131529.45 2439.47 o -1 6 2 17662.53 18610.23 225.84 o 2 6 2 52159.85 49804.15 251.26 o 5 6 2 12062.44 12511.06 191.24 o -12 7 2 410.49 542.98 113.05 o -9 7 2 2558.56 2574.14 192.57 o -6 7 2 13579.38 13864.32 413.76 o -3 7 2 8841.28 8117.71 94.51 o 0 7 2 1634.50 1740.96 228.61 o 3 7 2 9608.77 9235.47 302.93 o 6 7 2 9068.17 8513.87 153.12 o -14 8 2 34440.88 33768.32 688.79 o -11 8 2 2297.41 2378.06 78.15 o -8 8 2 121381.80 116947.11 729.32 o -5 8 2 8592.54 8560.73 238.43 o -2 8 2 75271.36 73667.64 826.88 o 1 8 2 4896.48 5252.15 141.52 o 4 8 2 19178.60 19166.75 510.52 o 7 8 2 5421.37 5252.54 109.45 o -16 9 2 162.37 273.06 67.30 o -13 9 2 6401.39 6030.32 70.40 o -10 9 2 22900.27 21761.03 246.36 o -7 9 2 4624.40 4637.85 165.53 o -4 9 2 7785.75 7353.53 173.68 o -1 9 2 599.79 740.19 84.21 o 2 9 2 2785.52 2871.45 224.50 o 5 9 2 4690.47 4444.15 230.23 o 8 9 2 5426.13 5948.24 190.26 o -18 10 2 41538.42 39114.20 585.44 o -15 10 2 4361.02 4142.81 256.11 o -12 10 2 8322.57 7998.31 188.31 o -9 10 2 19945.84 19487.31 346.57 o -6 10 2 30211.48 29929.18 160.65 o -3 10 2 15306.49 14761.55 166.13 o 0 10 2 88185.31 83374.95 797.87 o 3 10 2 7150.27 7283.54 153.07 o 6 10 2 3790.07 4343.08 168.01 o 9 10 2 3714.32 3561.72 330.08 o -20 11 2 2222.51 2298.23 121.59 o -17 11 2 614.92 631.12 97.77 o -14 11 2 8235.24 7555.59 41.25 o -11 11 2 548.59 514.23 63.26 o -8 11 2 2438.94 2227.27 316.27 o -5 11 2 32378.04 32443.21 478.94 o -2 11 2 38379.66 35718.92 406.57 o 1 11 2 17593.74 18072.76 616.43 o 4 11 2 0.32 73.22 33.89 o 7 11 2 2741.18 2716.84 79.53 o 10 11 2 352.77 468.50 160.74 o -22 12 2 221.76 202.00 27.02 o -19 12 2 372.05 745.33 352.84 o -16 12 2 28868.56 27429.69 343.57 o -13 12 2 6100.58 5922.31 217.11 o -10 12 2 19933.73 20089.21 768.04 o -7 12 2 0.21 67.54 38.37 o -4 12 2 31383.00 30190.04 505.91 o -1 12 2 5.10 85.30 47.89 o 2 12 2 24578.55 24289.90 264.14 o 5 12 2 3882.93 3506.07 100.43 o 8 12 2 7848.69 7104.74 154.20 o 11 12 2 1144.49 1226.40 315.49 o -24 13 2 0.08 97.90 173.77 o -21 13 2 133.44 218.13 122.89 o -18 13 2 3809.70 3632.07 132.02 o -15 13 2 1099.71 1083.76 205.53 o -12 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