data_2240644 _cell_angle_alpha 90.000 _cell_angle_beta 112.956 _cell_angle_gamma 90.000 _cell_length_a 17.0041 _cell_length_b 7.1161 _cell_length_c 14.4143 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file ff2135Isup2.hkl _cod_data_source_block I _shelx_title ' as685_1 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.02 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 3 0 0 41.32 46.87 38.23 o 4 0 0 2086.69 2515.99 63.84 o 5 0 0 664.34 785.21 41.71 o 6 0 0 821.66 906.51 54.72 o 7 0 0 3009.78 3058.75 71.51 o 8 0 0 47.33 12.79 51.76 o 9 0 0 6752.64 6394.87 128.07 o 10 0 0 14819.80 14599.28 170.86 o 11 0 0 2698.95 2633.29 134.66 o 12 0 0 18439.10 18435.58 391.82 o 13 0 0 86.21 222.86 68.43 o 14 0 0 5514.41 5505.32 200.76 o 15 0 0 19.18 89.59 96.02 o 16 0 0 49.09 135.19 97.87 o 17 0 0 3132.29 3001.77 144.21 o 18 0 0 138.76 85.68 161.68 o 1 1 0 13.60 0.00 25.56 o 2 1 0 3995.60 4229.06 57.83 o 3 1 0 2889.67 2857.33 46.77 o 4 1 0 2295.21 2334.35 46.13 o 5 1 0 13.26 18.27 34.68 o 6 1 0 1358.81 1384.50 39.46 o 7 1 0 3921.05 3888.28 67.52 o 8 1 0 52.88 99.66 34.19 o 9 1 0 1185.22 1180.43 46.32 o 10 1 0 2329.85 2319.58 64.85 o 11 1 0 146.37 217.87 49.10 o 12 1 0 987.49 962.36 57.38 o 13 1 0 14.29 40.57 59.10 o 14 1 0 40.44 49.26 60.38 o 15 1 0 861.02 823.37 87.47 o 16 1 0 0.70 0.00 79.57 o 17 1 0 656.97 628.09 92.87 o 18 1 0 273.21 310.78 96.71 o 0 2 0 33020.67 33430.31 1029.54 o 1 2 0 11165.76 11945.00 120.61 o 2 2 0 1464.95 1327.25 45.00 o 3 2 0 43700.71 45709.00 374.44 o 4 2 0 11082.82 11034.72 135.61 o 5 2 0 9606.14 9529.66 82.15 o 6 2 0 17808.69 17949.93 102.78 o 7 2 0 822.75 806.11 39.12 o 8 2 0 1905.08 1828.09 42.76 o 9 2 0 6925.83 7143.78 77.62 o 10 2 0 308.91 317.91 39.67 o 11 2 0 1231.68 1085.74 47.61 o 12 2 0 989.30 1063.86 82.32 o 13 2 0 3596.95 3577.01 77.50 o 14 2 0 1375.49 1366.90 87.07 o 15 2 0 10388.61 9989.27 314.70 o 16 2 0 1047.04 1058.22 96.64 o 17 2 0 4812.34 4995.19 137.86 o 18 2 0 2117.77 2117.07 115.39 o 1 3 0 1452.31 1393.06 74.95 o 2 3 0 336.35 368.34 41.56 o 3 3 0 8043.08 8237.85 96.57 o 4 3 0 1768.05 1868.86 90.47 o 5 3 0 849.45 812.09 43.93 o 6 3 0 52.75 29.01 36.85 o 7 3 0 9575.84 9446.57 128.73 o 8 3 0 619.43 663.62 40.59 o 9 3 0 5721.89 5834.55 108.15 o 10 3 0 5343.56 5394.97 139.38 o 11 3 0 315.84 316.31 42.08 o 12 3 0 2001.84 1989.68 101.34 o 13 3 0 13.33 13.43 67.31 o 14 3 0 213.58 241.00 58.13 o 15 3 0 1253.46 1309.69 94.92 o 16 3 0 335.72 433.88 85.13 o 17 3 0 937.34 965.87 122.92 o 0 4 0 8688.16 8524.06 208.38 o 1 4 0 893.90 900.23 53.67 o 2 4 0 6197.67 5972.00 99.88 o 3 4 0 3.51 0.00 40.95 o 4 4 0 389.38 356.40 52.63 o 5 4 0 779.47 746.92 58.28 o 6 4 0 2884.22 2992.50 71.93 o 7 4 0 1719.30 1756.37 73.72 o 8 4 0 3261.61 3308.24 101.47 o 9 4 0 117.71 149.10 49.64 o 10 4 0 693.93 702.33 80.21 o 11 4 0 215.05 258.47 61.33 o 12 4 0 10811.49 10567.04 136.62 o 13 4 0 629.20 591.32 55.05 o 14 4 0 4268.80 4253.10 145.09 o 15 4 0 438.87 488.72 83.37 o 16 4 0 411.20 326.77 117.05 o 1 5 0 2817.26 2787.26 85.11 o 2 5 0 4659.71 4632.71 79.51 o 3 5 0 8030.82 7819.43 163.02 o 4 5 0 104.31 150.36 61.63 o 5 5 0 3079.43 3013.55 116.99 o 6 5 0 1808.44 1850.22 103.25 o 7 5 0 2544.72 2532.65 118.89 o 8 5 0 2270.63 2217.90 132.29 o 9 5 0 2086.01 1985.50 149.78 o 10 5 0 3392.72 3261.89 209.51 o 11 5 0 4007.34 3955.03 125.71 o 12 5 0 1237.14 1248.68 121.92 o 13 5 0 1267.96 1130.57 80.09 o 14 5 0 328.03 526.21 92.92 o 15 5 0 325.10 309.11 128.20 o 0 6 0 166.66 177.22 79.29 o 1 6 0 57.34 50.17 64.60 o 2 6 0 0.15 36.97 55.66 o 3 6 0 3198.35 2979.81 87.19 o 4 6 0 294.63 405.93 72.70 o 5 6 0 868.85 928.69 77.55 o 6 6 0 768.32 833.50 78.50 o 7 6 0 265.72 279.81 72.96 o 8 6 0 282.74 283.11 73.31 o 9 6 0 1086.62 1136.41 101.31 o 10 6 0 78.96 180.18 121.56 o 11 6 0 776.21 790.08 120.71 o 12 6 0 50.79 144.46 89.90 o 13 6 0 97.68 229.56 86.92 o 1 7 0 31.43 101.62 81.46 o 2 7 0 105.84 89.66 74.98 o 3 7 0 2385.57 2301.39 127.96 o 4 7 0 381.23 336.79 95.71 o 5 7 0 8806.66 8595.11 280.27 o 6 7 0 916.80 914.17 112.64 o 7 7 0 5550.83 5442.86 177.50 o 8 7 0 223.91 206.03 112.54 o 9 7 0 698.90 647.20 110.43 o 10 7 0 68.00 176.51 119.33 o 11 7 0 205.39 284.78 117.50 o 0 8 0 31.22 120.36 127.31 o 1 8 0 89.63 183.97 85.21 o 2 8 0 326.14 379.34 94.65 o 3 8 0 671.23 609.48 120.53 o 4 8 0 2866.09 2580.46 145.87 o 5 8 0 4.19 54.40 110.44 o 6 8 0 1615.14 1456.37 131.21 o 7 8 0 1066.48 1008.27 131.01 o -19 1 1 80.20 121.35 94.42 o -18 1 1 3098.67 3164.60 131.10 o -17 1 1 309.13 245.74 86.51 o -16 1 1 2427.38 2279.69 104.65 o -15 1 1 1467.01 1550.19 87.48 o -14 1 1 501.51 586.53 67.75 o -13 1 1 1812.33 1838.50 91.11 o -12 1 1 3051.07 2988.68 69.41 o -11 1 1 2703.11 2565.84 74.55 o -10 1 1 2515.03 2561.35 60.06 o -9 1 1 9784.79 9446.17 89.09 o -8 1 1 4.36 16.09 29.14 o -7 1 1 818.18 730.49 36.56 o -6 1 1 1808.58 1984.71 43.07 o -5 1 1 202.17 302.46 32.11 o -4 1 1 5186.83 5465.06 45.58 o -3 1 1 26653.84 26493.58 220.92 o -2 1 1 40.74 43.56 32.09 o -1 1 1 14765.31 15885.50 136.78 o 0 1 1 1142.98 1060.93 39.04 o 1 1 1 9773.85 10134.00 77.92 o 2 1 1 226.70 229.79 43.13 o 3 1 1 13400.72 13355.75 123.79 o 4 1 1 5537.31 5635.63 57.49 o 5 1 1 8860.51 8669.26 70.17 o 6 1 1 107.71 71.91 35.10 o 7 1 1 7636.95 7623.44 127.55 o 8 1 1 3965.51 3840.49 66.50 o 9 1 1 3912.04 3915.79 73.07 o 10 1 1 2424.20 2619.92 63.81 o 11 1 1 214.84 212.57 42.74 o 12 1 1 9.60 41.07 46.43 o 13 1 1 1175.44 1124.55 71.24 o 14 1 1 314.06 304.89 65.28 o 15 1 1 4872.57 4860.76 127.10 o 16 1 1 340.95 353.32 90.92 o 17 1 1 1985.16 1792.18 186.86 o 18 1 1 3905.54 3869.98 172.35 o -18 2 1 2919.51 2872.77 123.72 o -17 2 1 93.54 104.75 83.85 o -16 2 1 996.09 993.56 86.88 o -15 2 1 15.87 58.33 72.70 o -14 2 1 83.73 76.44 71.49 o -13 2 1 1242.36 1218.42 70.90 o -12 2 1 144.63 125.28 54.97 o -11 2 1 1092.05 1042.56 43.28 o -10 2 1 1602.53 1510.53 42.36 o -9 2 1 265.59 268.54 34.02 o -8 2 1 7898.50 7727.21 76.99 o -7 2 1 60.77 77.26 34.26 o -6 2 1 7199.33 7200.78 66.34 o -5 2 1 2876.43 2864.50 81.40 o -4 2 1 9.35 19.26 33.97 o -3 2 1 3014.65 3089.50 51.77 o -2 2 1 2920.25 3031.77 63.79 o -1 2 1 4039.83 4141.29 82.59 o 0 2 1 7068.90 7092.14 100.75 o 1 2 1 17471.77 18019.39 219.51 o 2 2 1 3039.51 3334.40 62.37 o 3 2 1 460.26 560.65 42.56 o 4 2 1 965.19 887.79 44.85 o 5 2 1 3118.20 3227.75 60.69 o 6 2 1 6378.96 6131.11 71.01 o 7 2 1 5.61 15.12 32.42 o 8 2 1 3522.63 3329.35 53.74 o 9 2 1 880.04 933.79 45.19 o 10 2 1 219.40 219.58 46.05 o 11 2 1 527.37 575.00 55.28 o 12 2 1 778.85 774.59 54.54 o 13 2 1 85.74 128.16 53.05 o 14 2 1 78.84 87.43 60.75 o 15 2 1 1922.88 1889.19 113.85 o 16 2 1 922.68 973.54 112.44 o 17 2 1 821.61 894.13 133.45 o -18 3 1 830.86 791.19 165.10 o -17 3 1 0.69 145.63 118.45 o -16 3 1 3843.86 3783.40 221.79 o -15 3 1 1088.42 1136.79 83.78 o -14 3 1 1625.45 1835.40 100.60 o -13 3 1 2444.62 2277.25 62.90 o -12 3 1 221.53 202.26 43.54 o -11 3 1 162.23 187.09 35.26 o -10 3 1 429.56 442.07 34.37 o -9 3 1 609.91 596.17 35.43 o -8 3 1 268.24 250.29 32.25 o -7 3 1 3367.64 3529.85 107.74 o -6 3 1 1858.49 1759.25 62.08 o -5 3 1 3544.89 3412.57 108.95 o -4 3 1 1133.44 1148.65 48.88 o -3 3 1 2372.88 2442.00 55.93 o -2 3 1 226.77 209.23 53.87 o -1 3 1 324.79 349.77 54.71 o 0 3 1 1166.52 1187.76 59.24 o 1 3 1 749.97 606.58 54.43 o 2 3 1 992.96 1064.75 63.61 o 3 3 1 13833.43 13774.22 152.32 o 4 3 1 2269.80 2124.56 79.70 o 5 3 1 9374.71 9423.74 136.23 o 6 3 1 1578.89 1478.80 54.10 o 7 3 1 17.66 26.12 42.94 o 8 3 1 13.53 33.64 39.63 o 9 3 1 734.28 744.84 51.89 o 10 3 1 174.16 189.40 45.55 o 11 3 1 413.82 498.04 61.16 o 12 3 1 206.89 206.86 54.74 o 13 3 1 47.86 67.61 57.22 o 14 3 1 737.70 745.81 71.27 o 15 3 1 1371.08 1434.56 97.76 o 16 3 1 354.98 297.61 85.54 o 17 3 1 1510.97 1413.76 133.05 o -17 4 1 26.34 38.30 118.38 o -16 4 1 241.98 253.58 128.62 o -15 4 1 30.53 111.87 73.78 o -14 4 1 1802.00 1890.58 113.90 o -13 4 1 287.46 295.47 46.03 o -12 4 1 3088.52 2992.58 71.98 o -11 4 1 2526.37 2503.80 65.90 o -10 4 1 1780.70 1854.36 63.43 o -9 4 1 4722.20 4880.81 110.83 o -8 4 1 1122.59 1104.84 54.87 o -7 4 1 4883.02 5027.66 102.57 o -6 4 1 2446.78 2504.15 63.59 o -5 4 1 2.49 9.05 45.21 o -4 4 1 2635.17 2419.01 64.27 o -3 4 1 3587.76 3683.11 71.88 o -2 4 1 8102.83 7762.81 168.74 o -1 4 1 86.58 66.19 56.71 o 0 4 1 16329.51 15893.97 217.65 o 1 4 1 39.04 21.56 43.06 o 2 4 1 1836.94 1750.51 97.73 o 3 4 1 2513.03 2538.57 72.76 o 4 4 1 460.58 468.25 52.24 o 5 4 1 1775.72 1698.15 68.77 o 6 4 1 489.53 463.00 47.01 o 7 4 1 2050.66 2067.64 69.73 o 8 4 1 1183.88 1125.96 71.94 o 9 4 1 4424.83 4172.66 125.12 o 10 4 1 4878.74 4716.17 111.69 o 11 4 1 2152.07 2126.93 71.15 o 12 4 1 4280.95 4179.54 105.05 o 13 4 1 200.65 281.74 78.13 o 14 4 1 492.69 540.48 86.89 o 15 4 1 320.21 336.24 89.99 o 16 4 1 189.48 287.40 124.29 o -15 5 1 156.91 160.61 96.87 o -14 5 1 100.51 223.43 98.97 o -13 5 1 2289.54 2229.76 274.56 o -12 5 1 0.19 91.01 85.36 o -11 5 1 76.27 90.46 56.47 o -10 5 1 239.35 180.41 55.35 o -9 5 1 0.73 37.18 56.23 o -8 5 1 633.84 614.54 64.89 o -7 5 1 75.04 84.95 57.23 o -6 5 1 1700.06 1661.62 102.95 o -5 5 1 40.37 0.00 63.83 o -4 5 1 421.48 414.11 58.81 o -3 5 1 12.58 38.89 55.43 o -2 5 1 12.43 21.84 51.63 o -1 5 1 417.87 428.85 58.32 o 0 5 1 956.36 937.94 54.23 o 1 5 1 405.46 484.82 54.98 o 2 5 1 1643.98 1666.09 59.27 o 3 5 1 1254.67 1288.20 62.02 o 4 5 1 256.44 327.22 53.16 o 5 5 1 287.72 316.27 58.39 o 6 5 1 783.94 840.81 68.77 o 7 5 1 3301.73 3117.56 96.68 o 8 5 1 669.94 663.55 75.01 o 9 5 1 54.99 61.31 65.66 o 10 5 1 0.06 0.00 57.18 o 11 5 1 965.58 1024.01 68.51 o 12 5 1 78.10 90.65 70.08 o 13 5 1 10.11 144.18 70.98 o 14 5 1 73.40 67.06 119.76 o -14 6 1 140.45 272.95 80.93 o -13 6 1 523.74 531.29 117.17 o -12 6 1 22.99 73.29 109.54 o -11 6 1 46.10 28.76 102.60 o -10 6 1 10.85 50.63 98.07 o -9 6 1 351.37 333.96 71.56 o -8 6 1 1444.45 1453.76 87.51 o -7 6 1 1988.19 2099.63 93.63 o -6 6 1 13195.15 13033.75 172.03 o -5 6 1 1382.47 1298.16 79.30 o -4 6 1 10403.05 10170.06 207.22 o -3 6 1 8.84 12.16 59.12 o -2 6 1 382.53 394.56 64.60 o -1 6 1 442.58 453.19 61.25 o 0 6 1 212.88 297.47 65.68 o 1 6 1 110.80 130.03 59.86 o 2 6 1 1115.73 1142.48 67.50 o 3 6 1 1893.38 1917.12 85.41 o 4 6 1 5241.99 5191.65 133.14 o 5 6 1 517.04 563.02 73.09 o 6 6 1 8326.49 7968.25 143.98 o 7 6 1 179.93 253.94 75.30 o 8 6 1 3873.04 3969.11 118.57 o 9 6 1 1334.54 1201.93 92.04 o 10 6 1 683.64 825.15 113.22 o 11 6 1 173.48 256.99 92.43 o 12 6 1 681.05 732.35 102.31 o 13 6 1 4643.18 4383.63 131.93 o -11 7 1 160.85 318.63 126.68 o -10 7 1 6.14 108.06 104.32 o -9 7 1 1.77 88.74 109.41 o -8 7 1 319.82 351.85 109.41 o -7 7 1 264.70 268.84 102.68 o -6 7 1 23.02 108.07 114.70 o -5 7 1 783.31 861.72 90.01 o -4 7 1 17.09 34.49 79.18 o -3 7 1 383.45 370.27 81.85 o -2 7 1 674.73 730.64 101.82 o -1 7 1 1.71 58.64 101.55 o 0 7 1 29.50 0.00 97.06 o 1 7 1 507.60 378.39 79.81 o 2 7 1 263.30 336.62 98.29 o 3 7 1 1090.45 1052.04 112.47 o 4 7 1 299.04 404.05 98.33 o 5 7 1 15.93 0.00 89.76 o 6 7 1 167.27 263.71 98.40 o 7 7 1 23.44 88.75 121.84 o 8 7 1 3.86 130.05 105.29 o 9 7 1 214.33 239.18 103.08 o 10 7 1 25.48 22.25 103.42 o -7 8 1 1072.83 1178.99 137.24 o -6 8 1 305.37 320.15 130.65 o -5 8 1 2.24 7.52 115.10 o -4 8 1 1205.82 1189.85 130.95 o -3 8 1 1240.00 1173.36 106.46 o -2 8 1 2748.09 2648.53 126.84 o -1 8 1 389.34 405.09 120.91 o 0 8 1 1582.79 1626.52 106.86 o 1 8 1 97.46 143.19 94.45 o 2 8 1 1374.73 1252.64 123.02 o 3 8 1 560.80 532.10 114.15 o 4 8 1 9.92 109.90 96.54 o 5 8 1 706.97 672.52 122.21 o 6 8 1 226.33 413.96 106.35 o -19 0 2 530.54 605.85 157.45 o -18 0 2 213.06 347.94 110.29 o -17 0 2 1674.62 1432.18 121.06 o -16 0 2 63.37 32.57 110.25 o -15 0 2 889.32 833.67 101.93 o -14 0 2 641.21 729.74 79.68 o -13 0 2 21361.28 21328.63 453.57 o -12 0 2 7935.07 7759.29 291.28 o -11 0 2 20054.97 20151.18 504.27 o -10 0 2 12486.86 12371.34 218.68 o -9 0 2 2623.68 2397.26 72.82 o -8 0 2 649.57 608.23 83.62 o -7 0 2 72.06 122.15 55.90 o -6 0 2 11377.49 12307.69 135.29 o -5 0 2 9136.10 9740.77 114.77 o -4 0 2 494.09 420.90 56.67 o -3 0 2 10164.60 9946.98 311.82 o -2 0 2 2061.80 2445.37 44.69 o 0 0 2 26375.29 27693.00 695.74 o 1 0 2 693.25 875.30 71.03 o 2 0 2 16285.07 15974.54 181.56 o 3 0 2 23422.84 24054.95 200.44 o 4 0 2 4211.35 4132.90 56.83 o 5 0 2 62.93 40.97 38.65 o 6 0 2 3957.71 3735.33 88.13 o 7 0 2 20431.17 20522.42 218.76 o 8 0 2 1833.66 1648.45 60.58 o 9 0 2 9995.35 9758.56 102.08 o 10 0 2 1297.63 1321.87 53.37 o 11 0 2 201.36 231.85 49.49 o 12 0 2 3343.28 3271.21 94.10 o 13 0 2 4154.87 4066.78 130.19 o 14 0 2 12220.41 11908.64 310.72 o 15 0 2 483.25 562.34 152.90 o 16 0 2 545.43 654.69 170.15 o 17 0 2 1029.31 1029.94 182.44 o -19 1 2 95.68 188.38 89.73 o -18 1 2 302.11 336.84 88.10 o -17 1 2 34.62 83.68 75.16 o -16 1 2 55.41 0.79 72.14 o -15 1 2 365.24 324.91 70.85 o -14 1 2 428.31 413.41 61.73 o -13 1 2 10.36 25.22 48.51 o -12 1 2 97.67 91.28 40.20 o -11 1 2 3005.56 3051.69 96.59 o -10 1 2 1149.72 1266.63 41.50 o -9 1 2 2160.94 2096.29 52.56 o -8 1 2 298.46 341.81 41.21 o -7 1 2 1202.44 1244.02 47.02 o -6 1 2 1170.17 1143.60 43.86 o -5 1 2 1606.31 1662.17 71.15 o -4 1 2 1496.52 1712.18 65.74 o -3 1 2 3197.13 3350.18 42.80 o -2 1 2 4057.09 4255.85 33.52 o -1 1 2 9708.57 10094.23 82.28 o 0 1 2 138.09 218.72 51.47 o 1 1 2 1377.78 1387.47 31.79 o 2 1 2 1691.93 1700.33 50.17 o 3 1 2 17.77 75.64 46.77 o 4 1 2 3987.58 3943.71 52.87 o 5 1 2 113.42 98.75 32.77 o 6 1 2 1352.78 1428.32 41.44 o 7 1 2 945.69 904.08 39.29 o 8 1 2 659.40 670.79 44.37 o 9 1 2 25.18 49.30 41.45 o 10 1 2 348.09 408.36 41.71 o 11 1 2 21.48 34.92 41.98 o 12 1 2 36.47 90.02 48.97 o 13 1 2 555.13 647.06 55.18 o 14 1 2 0.59 32.25 60.66 o 15 1 2 558.39 600.54 89.18 o 16 1 2 132.89 233.22 87.35 o 17 1 2 55.76 100.16 89.52 o -19 2 2 271.99 253.64 125.66 o -18 2 2 259.13 268.46 125.48 o -17 2 2 2355.27 2465.49 177.67 o -16 2 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