data_II _shelx_title ' 12051012' _shelx_refln_list_code 4 _shelx_F_calc_maximum 360.08 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7102 loop_ _space_group_symop_operation_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 19.5690 _cell_length_b 5.1866 _cell_length_c 16.6103 _cell_angle_alpha 90.000 _cell_angle_beta 117.965 _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 4 0 0 24888.15 21302.46 1184.09 o 6 0 0 6562.08 6191.54 248.07 o 8 0 0 791.11 609.26 18.70 o 10 0 0 2166.23 1886.76 60.10 o 12 0 0 3172.98 3257.26 118.01 o 14 0 0 21702.65 22084.27 1573.61 o 16 0 0 221.47 241.27 8.88 o 18 0 0 79.04 77.45 4.86 o 20 0 0 1845.30 1835.33 67.01 o 22 0 0 535.97 584.32 38.13 o 24 0 0 235.95 230.51 16.58 o 1 1 0 1426.02 1691.28 49.68 o 3 1 0 668.35 710.44 28.74 o 5 1 0 20396.42 19958.77 765.37 o 7 1 0 3013.73 2820.41 76.01 o 9 1 0 8011.62 8127.56 251.53 o 11 1 0 8474.18 8794.26 282.07 o 13 1 0 4.09 5.26 1.30 o 15 1 0 4470.67 4311.56 120.75 o 17 1 0 2225.12 2280.16 58.56 o 19 1 0 1225.31 1248.74 31.48 o 21 1 0 619.24 586.67 18.81 o 23 1 0 1.14 1.02 1.43 o 0 2 0 15866.08 17436.55 904.36 o 2 2 0 1717.41 1749.56 51.31 o 4 2 0 17044.87 17844.58 696.72 o 6 2 0 13268.38 14807.12 532.07 o 8 2 0 2814.07 3181.84 78.80 o 10 2 0 6211.36 6464.03 191.62 o 12 2 0 0.34 2.60 1.06 o 14 2 0 649.31 615.65 14.43 o 16 2 0 25.75 36.55 2.40 o 18 2 0 15.16 13.20 1.79 o 20 2 0 1680.54 1738.75 45.91 o 22 2 0 187.48 186.21 6.77 o 1 3 0 11.95 4.37 0.72 o 3 3 0 131.74 142.50 3.29 o 5 3 0 413.62 380.99 8.99 o 7 3 0 1096.65 1099.52 31.21 o 9 3 0 708.37 649.30 13.80 o 11 3 0 2071.72 2038.91 49.33 o 13 3 0 265.23 249.81 6.68 o 15 3 0 1397.69 1505.23 38.46 o 17 3 0 117.06 118.66 4.32 o 19 3 0 2.54 4.98 1.51 o 21 3 0 368.22 397.79 13.13 o 0 4 0 1017.16 879.73 30.40 o 2 4 0 1147.39 1152.97 24.74 o 4 4 0 371.73 337.86 7.17 o 6 4 0 1387.93 1305.97 29.63 o 8 4 0 1119.49 1104.95 21.95 o 10 4 0 65.21 54.72 2.16 o 12 4 0 36.04 33.75 2.31 o 14 4 0 1.63 6.30 1.76 o 16 4 0 830.68 837.99 22.44 o 18 4 0 0.74 0.72 1.05 o 20 4 0 425.23 429.92 17.85 o 1 5 0 167.75 165.07 3.54 o 3 5 0 30.00 30.36 1.56 o 5 5 0 101.71 102.69 3.19 o 7 5 0 27.30 26.90 1.81 o 9 5 0 240.92 237.65 6.29 o 11 5 0 290.75 288.19 6.64 o 13 5 0 5.22 4.94 1.29 o 15 5 0 82.10 78.56 4.41 o 17 5 0 78.49 86.07 4.63 o 0 6 0 5.56 4.19 2.35 o 2 6 0 122.21 120.47 4.73 o 4 6 0 40.65 42.43 1.82 o 6 6 0 384.00 360.35 10.92 o 8 6 0 171.52 180.27 7.43 o 10 6 0 19.69 19.47 2.37 o 12 6 0 89.38 99.26 5.95 o 1 7 0 2.18 2.78 1.03 o 3 7 0 2.96 3.76 1.45 o 5 7 0 11.07 12.19 1.77 o -23 1 1 2.19 1.76 1.54 o -21 1 1 26.30 32.77 3.20 o -19 1 1 286.80 298.87 9.13 o -17 1 1 2.95 3.71 1.39 o -15 1 1 14.78 14.69 1.82 o -13 1 1 45.06 34.15 1.91 o -11 1 1 1810.62 1808.01 41.14 o -9 1 1 45.55 49.21 2.95 o -7 1 1 3078.24 3251.62 98.82 o -5 1 1 1249.62 1115.50 37.75 o -3 1 1 1255.70 1301.30 55.74 o -1 1 1 545.14 708.70 29.83 o 1 1 1 7849.54 8629.09 305.63 o 3 1 1 7847.30 7838.68 273.18 o 5 1 1 2017.18 1994.11 74.46 o 7 1 1 11920.71 12149.75 415.01 o 9 1 1 1775.98 1838.47 48.38 o 11 1 1 611.30 594.00 14.55 o 13 1 1 617.90 542.10 12.77 o 15 1 1 156.96 137.39 4.60 o 17 1 1 841.07 890.61 22.63 o 19 1 1 336.31 360.58 10.14 o 21 1 1 697.01 752.69 24.07 o 23 1 1 17.20 16.11 3.23 o -22 2 1 117.52 120.71 5.09 o -20 2 1 33.97 28.99 2.68 o -18 2 1 26.45 20.31 2.11 o -16 2 1 114.24 117.01 3.97 o -14 2 1 1447.42 1336.94 32.29 o -12 2 1 130.46 131.32 3.75 o -10 2 1 8.94 10.13 1.18 o -8 2 1 0.04 3.60 0.80 o -6 2 1 0.11 4.49 1.61 o -4 2 1 1282.43 1489.37 46.23 o -2 2 1 1144.40 1210.26 53.28 o 0 2 1 218.66 248.84 7.86 o 2 2 1 3987.72 4411.54 136.98 o 4 2 1 1076.82 1129.18 33.37 o 6 2 1 1969.01 2156.38 49.92 o 8 2 1 577.16 549.28 11.05 o 10 2 1 0.61 1.63 0.88 o 12 2 1 43.40 39.85 2.15 o 14 2 1 0.43 2.55 1.16 o 16 2 1 262.24 275.25 7.74 o 18 2 1 24.10 18.22 2.11 o 20 2 1 719.16 733.49 19.19 o 22 2 1 0.28 0.66 1.51 o -21 3 1 0.11 0.26 1.24 o -19 3 1 50.20 53.32 2.96 o -17 3 1 151.10 131.27 4.80 o -15 3 1 2060.98 2001.78 50.56 o -13 3 1 4.92 8.64 1.55 o -11 3 1 1361.08 1303.35 29.22 o -9 3 1 446.57 478.22 10.36 o -7 3 1 841.79 904.90 16.58 o -5 3 1 148.25 212.96 5.91 o -3 3 1 2184.51 2597.61 77.52 o -1 3 1 4803.26 5698.50 129.08 o 1 3 1 24.41 17.97 1.07 o 3 3 1 1093.75 1071.65 21.65 o 5 3 1 138.90 172.92 4.04 o 7 3 1 153.65 189.80 4.19 o 9 3 1 123.98 123.03 3.66 o 11 3 1 2778.72 2673.36 67.48 o 13 3 1 568.60 477.97 11.34 o 15 3 1 391.75 438.02 10.91 o 17 3 1 96.38 86.44 4.13 o 19 3 1 0.35 0.70 1.11 o 21 3 1 22.64 36.01 3.22 o -20 4 1 261.07 269.50 12.35 o -18 4 1 158.93 165.34 5.39 o -16 4 1 2.61 2.63 1.17 o -14 4 1 62.72 78.21 3.08 o -12 4 1 155.15 150.77 3.84 o -10 4 1 821.12 750.66 15.07 o -8 4 1 147.34 154.11 3.74 o -6 4 1 1116.89 1127.51 25.00 o -4 4 1 136.38 157.59 3.60 o -2 4 1 163.20 188.61 3.85 o 0 4 1 3018.45 3360.79 76.32 o 2 4 1 1078.10 1142.36 24.67 o 4 4 1 107.94 118.38 3.27 o 6 4 1 924.16 934.54 20.74 o 8 4 1 438.72 405.11 8.41 o 10 4 1 44.93 50.64 2.52 o 12 4 1 19.53 17.26 1.83 o 14 4 1 251.62 238.97 6.24 o 16 4 1 781.06 796.17 26.03 o 18 4 1 12.57 16.70 2.37 o -17 5 1 190.65 206.48 8.67 o -15 5 1 68.81 66.62 3.83 o -13 5 1 12.34 10.58 2.03 o -11 5 1 328.88 322.82 8.48 o -9 5 1 3233.94 3415.61 92.91 o -7 5 1 1299.87 1269.99 29.84 o -5 5 1 48.75 46.65 2.11 o -3 5 1 226.35 212.42 4.20 o -1 5 1 174.40 181.46 4.31 o 1 5 1 254.61 238.40 4.96 o 3 5 1 0.99 0.75 0.83 o 5 5 1 3204.60 3225.44 85.55 o 7 5 1 29.93 34.34 2.04 o 9 5 1 114.33 112.80 3.36 o 11 5 1 1011.87 972.80 22.45 o 13 5 1 33.14 31.59 1.78 o 15 5 1 82.84 91.39 3.52 o 17 5 1 62.74 64.23 4.19 o -14 6 1 53.21 52.33 3.88 o -12 6 1 59.11 56.92 3.43 o -10 6 1 7.57 7.91 1.88 o -8 6 1 5.74 8.34 1.98 o -6 6 1 67.68 75.56 2.56 o -4 6 1 336.27 347.44 12.20 o -2 6 1 6.26 9.17 1.36 o 0 6 1 777.79 746.93 20.35 o 2 6 1 76.77 74.84 2.51 o 4 6 1 251.64 240.83 6.79 o 6 6 1 438.32 460.60 19.82 o 8 6 1 0.75 0.99 0.95 o 10 6 1 244.61 264.55 18.29 o 12 6 1 27.39 22.48 3.33 o -7 7 1 227.94 257.70 11.70 o -5 7 1 136.56 153.99 6.49 o -3 7 1 43.51 49.93 4.96 o -1 7 1 110.55 116.82 5.66 o 1 7 1 38.96 45.23 3.05 o 3 7 1 77.45 76.26 5.61 o 5 7 1 225.71 237.49 10.92 o -24 0 2 181.45 197.74 10.63 o -22 0 2 695.22 668.06 24.09 o -20 0 2 3.68 12.47 2.77 o -18 0 2 126.78 103.15 5.13 o -16 0 2 225.50 227.13 9.86 o -14 0 2 3393.22 3249.75 137.55 o -12 0 2 6785.63 7352.40 318.31 o -10 0 2 3159.88 3237.11 113.12 o -8 0 2 30409.22 29040.19 1783.06 o -6 0 2 40.61 13.59 1.25 o -4 0 2 5830.52 6108.91 442.19 o 2 0 2 2070.79 1748.77 74.56 o 4 0 2 150.30 76.39 2.48 o 6 0 2 13384.40 12534.27 608.23 o 8 0 2 180.81 189.81 5.93 o 10 0 2 1773.71 1621.61 52.56 o 12 0 2 2209.21 2153.70 73.74 o 14 0 2 658.38 545.40 17.96 o 16 0 2 1395.00 1520.47 52.29 o 18 0 2 57.48 69.01 5.82 o 20 0 2 442.33 423.65 17.28 o 22 0 2 348.01 407.14 17.75 o -25 1 2 949.36 1046.02 31.54 o -23 1 2 893.84 826.13 32.96 o -21 1 2 23.67 20.68 2.22 o -19 1 2 881.09 960.99 23.50 o -17 1 2 10.02 13.77 2.00 o -15 1 2 219.77 170.91 4.77 o -13 1 2 1157.96 1094.94 24.11 o -11 1 2 1027.26 1088.79 23.20 o -9 1 2 2142.28 2097.81 63.05 o -7 1 2 900.66 689.50 18.38 o -5 1 2 280.56 268.51 14.42 o -3 1 2 871.17 945.30 18.67 o -1 1 2 5117.10 5827.63 183.50 o 1 1 2 7039.17 7627.22 262.35 o 3 1 2 9.05 26.91 1.08 o 5 1 2 13751.69 13696.69 477.25 o 7 1 2 181.70 173.74 3.69 o 9 1 2 2023.39 2074.62 48.41 o 11 1 2 1574.83 1423.58 34.68 o 13 1 2 598.05 582.55 14.22 o 15 1 2 646.06 603.85 14.06 o 17 1 2 4.99 11.99 2.07 o 19 1 2 1780.46 1848.24 47.92 o 21 1 2 149.03 162.51 6.79 o -24 2 2 221.95 246.28 11.72 o -22 2 2 776.82 801.25 29.80 o -20 2 2 3.46 3.10 1.44 o -18 2 2 2285.59 2367.33 61.71 o -16 2 2 1669.09 1543.16 37.45 o -14 2 2 3068.18 2907.71 74.91 o -12 2 2 2121.63 2112.32 50.92 o -10 2 2 36.53 52.50 2.04 o -8 2 2 5029.83 4971.23 134.78 o -6 2 2 34.12 32.86 1.29 o -4 2 2 1220.93 1474.15 52.78 o -2 2 2 12326.56 13816.22 446.25 o 0 2 2 163.75 128.62 4.77 o 2 2 2 2683.87 2723.80 99.17 o 4 2 2 61.95 44.50 1.38 o 6 2 2 367.97 357.33 8.14 o 8 2 2 0.76 13.91 1.51 o 10 2 2 10.51 11.21 1.68 o 12 2 2 1378.42 1094.09 24.58 o 14 2 2 1285.92 1229.06 29.00 o 16 2 2 18.28 14.29 2.07 o 18 2 2 106.15 103.45 4.38 o 20 2 2 347.04 317.87 9.75 o 22 2 2 691.95 796.19 21.09 o -23 3 2 399.88 391.52 13.82 o -21 3 2 115.36 121.85 4.47 o -19 3 2 433.55 426.36 10.70 o -17 3 2 1162.57 1040.16 27.29 o -15 3 2 24.80 26.56 1.82 o -13 3 2 0.36 1.92 0.92 o -11 3 2 1481.16 1442.69 32.46 o -9 3 2 15.70 18.88 1.40 o -7 3 2 579.71 531.81 13.03 o -5 3 2 712.63 726.40 14.23 o -3 3 2 4419.17 5257.52 143.36 o -1 3 2 1648.12 1664.30 33.60 o 1 3 2 201.48 186.24 4.20 o 3 3 2 6388.25 7091.18 188.91 o 5 3 2 1199.63 1176.15 27.88 o 7 3 2 120.05 160.96 5.05 o 9 3 2 2512.80 2601.11 66.14 o 11 3 2 124.76 111.89 3.61 o 13 3 2 1493.33 1409.92 33.55 o 15 3 2 637.58 627.98 16.65 o 17 3 2 770.63 776.50 28.17 o 19 3 2 737.87 740.69 30.52 o -20 4 2 37.77 36.05 4.83 o -18 4 2 125.78 114.47 5.71 o -16 4 2 502.01 529.98 12.72 o -14 4 2 206.28 207.83 5.82 o -12 4 2 1986.62 1953.43 42.32 o -10 4 2 641.92 641.10 13.17 o -8 4 2 6056.11 6632.57 200.27 o -6 4 2 1779.23 1856.12 43.58 o -4 4 2 339.50 326.20 6.80 o -2 4 2 578.62 545.64 10.96 o 0 4 2 193.67 197.88 4.17 o 2 4 2 378.59 387.93 8.65 o 4 4 2 3519.02 3851.01 102.72 o 6 4 2 1862.54 1932.04 41.55 o 8 4 2 2645.86 2635.48 60.36 o 10 4 2 3.53 2.56 1.17 o 12 4 2 35.74 32.81 2.28 o 14 4 2 339.44 334.57 9.02 o 16 4 2 150.98 161.82 5.99 o 18 4 2 671.94 785.77 26.65 o -17 5 2 22.05 23.64 3.38 o -15 5 2 162.23 174.73 7.45 o -13 5 2 350.71 331.44 8.96 o -11 5 2 364.28 373.53 8.28 o -9 5 2 0.19 4.54 3.42 o -7 5 2 2034.65 2106.47 51.00 o -5 5 2 12.82 13.78 1.20 o -3 5 2 35.62 36.06 1.48 o -1 5 2 2099.45 2025.55 49.05 o 1 5 2 18.47 18.19 1.38 o 3 5 2 1136.59 1126.52 25.25 o 5 5 2 436.63 437.44 10.52 o 7 5 2 1234.45 1240.95 28.94 o 9 5 2 616.36 628.25 14.76 o 11 5 2 75.32 60.57 2.84 o 13 5 2 1190.59 1238.70 36.67 o 15 5 2 33.12 33.75 2.45 o -14 6 2 46.67 53.46 4.60 o -12 6 2 130.93 128.50 6.48 o -10 6 2 79.33 79.48 4.88 o -8 6 2 5.35 4.33 1.40 o -6 6 2 537.46 611.02 18.29 o -4 6 2 21.64 24.40 1.84 o -2 6 2 2157.28 2119.69 70.28 o 0 6 2 122.15 115.16 4.89 o 2 6 2 178.08 176.94 6.13 o 4 6 2 176.35 167.61 6.63 o 6 6 2 16.21 15.60 1.94 o 8 6 2 60.37 59.42 2.67 o 10 6 2 183.76 185.83 9.60 o 12 6 2 497.70 499.96 23.70 o -7 7 2 3.28 2.11 1.20 o -5 7 2 25.03 28.92 2.90 o -3 7 2 2.18 2.69 1.28 o -1 7 2 306.80 305.74 35.58 o 1 7 2 1.15 1.11 0.91 o 3 7 2 64.55 68.42 4.47 o 5 7 2 34.72 43.12 3.25 o -25 1 3 27.38 26.71 2.67 o -23 1 3 79.01 72.03 4.08 o -21 1 3 44.54 45.31 2.80 o -19 1 3 5.70 8.11 1.51 o -17 1 3 2191.59 2093.75 51.99 o -15 1 3 247.69 252.68 6.47 o -13 1 3 292.65 289.50 6.59 o -11 1 3 56.61 95.36 2.53 o -9 1 3 690.19 589.32 11.52 o -7 1 3 216.64 206.60 5.52 o -5 1 3 206.88 165.66 3.55 o -3 1 3 17619.06 19054.80 1333.97 o -1 1 3 3474.69 3838.75 95.90 o 1 1 3 192.44 181.64 7.54 o 3 1 3 21.62 16.05 1.52 o 5 1 3 429.89 394.12 11.30 o 7 1 3 71.38 64.10 2.19 o 9 1 3 224.27 235.10 5.63 o 11 1 3 1.58 1.19 1.05 o 13 1 3 542.80 465.50 10.63 o 15 1 3 200.02 187.79 6.10 o 17 1 3 9.16 8.43 2.13 o 19 1 3 95.95 113.11 5.31 o 21 1 3 51.41 59.78 4.11 o -24 2 3 112.61 94.75 4.39 o -22 2 3 88.38 99.88 4.44 o -20 2 3 93.80 107.63 4.41 o -18 2 3 193.61 172.47 4.99 o -16 2 3 1355.08 1166.88 27.58 o -14 2 3 1797.08 1650.84 38.89 o -12 2 3 1340.83 1389.97 30.59 o -10 2 3 1729.34 1695.64 39.07 o -8 2 3 264.54 279.95 6.69 o -6 2 3 4946.28 5607.72 144.44 o -4 2 3 1178.96 1286.50 45.80 o -2 2 3 4678.84 5517.31 126.44 o 0 2 3 46.28 79.81 2.07 o 2 2 3 837.19 719.05 21.49 o 4 2 3 193.89 179.77 4.91 o 6 2 3 182.87 247.33 5.11 o 8 2 3 5944.89 6282.55 185.15 o 10 2 3 462.01 448.87 9.74 o 12 2 3 1260.70 1064.85 24.50 o 14 2 3 121.99 118.25 4.52 o 16 2 3 3.38 3.43 1.76 o 18 2 3 22.49 15.60 2.07 o 20 2 3 67.71 70.70 3.74 o -23 3 3 835.02 879.32 46.64 o -21 3 3 62.69 71.12 3.77 o -19 3 3 698.69 692.17 17.00 o -17 3 3 2.93 6.43 1.55 o -15 3 3 405.48 355.92 8.27 o -13 3 3 111.10 103.87 3.00 o -11 3 3 1320.68 1408.53 31.72 o -9 3 3 1326.77 1452.53 28.01 o -7 3 3 2928.47 3223.04 80.55 o -5 3 3 2279.76 2509.82 58.18 o -3 3 3 1514.08 1875.58 36.92 o -1 3 3 1001.47 1215.20 43.58 o 1 3 3 1353.02 1460.09 33.57 o 3 3 3 3334.49 3835.14 88.79 o 5 3 3 6.03 8.50 1.10 o 7 3 3 369.32 380.94 13.58 o 9 3 3 60.39 54.16 2.57 o 11 3 3 0.12 5.62 1.53 o 13 3 3 183.25 153.90 5.04 o 15 3 3 1.23 1.40 1.34 o 17 3 3 146.64 153.94 5.68 o 19 3 3 336.07 374.14 18.89 o -20 4 3 108.52 88.69 4.97 o -18 4 3 81.68 91.76 4.88 o -16 4 3 154.59 158.02 4.83 o -14 4 3 2059.73 1970.91 43.75 o -12 4 3 466.39 467.16 9.99 o -10 4 3 49.41 47.76 1.83 o -8 4 3 2907.08 2973.16 75.47 o -6 4 3 5.60 5.83 0.87 o -4 4 3 25.38 32.31 1.46 o -2 4 3 1038.23 1024.00 18.87 o 0 4 3 1248.88 1363.55 30.21 o 2 4 3 4.37 1.58 0.76 o 4 4 3 1984.44 2022.28 48.91 o 6 4 3 2507.59 2470.33 55.41 o 8 4 3 1177.15 1111.24 22.69 o 10 4 3 32.14 28.07 2.69 o 12 4 3 1762.92 1776.38 44.76 o 14 4 3 21.84 14.95 2.26 o 16 4 3 0.57 0.34 1.16 o 18 4 3 227.97 237.53 8.52 o -19 5 3 491.96 502.75 33.16 o -17 5 3 99.16 103.85 5.16 o -15 5 3 1.15 0.84 1.32 o -13 5 3 220.13 225.43 7.08 o -11 5 3 140.70 137.79 6.10 o -9 5 3 1167.26 1170.18 26.67 o -7 5 3 2.42 3.65 0.82 o -5 5 3 516.90 524.36 9.85 o -3 5 3 1483.01 1479.11 36.53 o -1 5 3 725.61 661.58 14.98 o 1 5 3 1264.81 1267.82 26.94 o 3 5 3 449.60 448.22 9.80 o 5 5 3 1221.08 1237.47 29.26 o 7 5 3 238.97 230.01 6.11 o 9 5 3 26.84 21.45 1.80 o 11 5 3 27.01 25.74 1.99 o 13 5 3 262.25 292.76 8.38 o 15 5 3 50.25 54.82 2.67 o -14 6 3 209.42 203.24 6.98 o -12 6 3 92.52 89.98 4.73 o -10 6 3 7.26 6.96 1.54 o -8 6 3 768.43 795.36 22.10 o -6 6 3 15.18 18.08 1.52 o -4 6 3 99.69 110.80 4.72 o -2 6 3 73.71 80.37 3.32 o 0 6 3 22.78 29.66 1.92 o 2 6 3 176.52 169.06 5.28 o 4 6 3 128.14 127.99 6.26 o 6 6 3 735.23 742.77 28.90 o 8 6 3 186.53 183.59 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