data_2105985 _cell_angle_alpha 90.000 _cell_angle_beta 100.047 _cell_angle_gamma 90.000 _cell_length_a 4.7940 _cell_length_b 20.1137 _cell_length_c 9.4817 _exptl_crystal_F_000 534.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file gp507810sup11.hkl _cod_data_source_block 10 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k12_37 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.46 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 1 0 0 1273.62 1555.99 72.27 o 1 0 0 3111.48 3396.20 92.77 o 2 0 0 138.26 226.46 40.01 o 2 0 0 337.78 418.71 51.93 o 3 0 0 23117.95 21626.50 401.33 o 4 0 0 92.94 335.44 160.17 o 4 0 0 38.04 74.88 91.87 o 4 0 0 92.94 -285.55 285.55 o 5 0 0 709.83 871.36 218.61 o 5 0 0 290.55 307.84 133.38 o 1 1 0 4376.27 4487.31 66.66 o 1 1 0 10691.31 10484.19 159.81 o 2 1 0 4648.24 5021.15 115.49 o 2 1 0 11355.74 11385.47 165.51 o 3 1 0 166.28 126.13 55.55 o 4 1 0 4134.56 4802.20 374.05 o 4 1 0 1692.40 1758.10 193.44 o 4 1 0 4280.89 3631.58 387.32 o 5 1 0 2457.21 2649.07 260.61 o 5 1 0 1005.81 811.17 133.51 o 1 2 0 5103.08 5226.77 103.92 o 1 2 0 12466.93 11905.93 168.74 o 2 2 0 2701.47 3074.58 96.66 o 2 2 0 6599.73 6715.00 172.91 o 3 2 0 6734.67 6880.42 191.76 o 4 2 0 4358.24 4871.67 375.36 o 4 2 0 1783.96 1688.27 192.44 o 4 2 0 4515.81 4448.26 414.47 o 5 2 0 1370.82 1377.64 200.60 o 5 2 0 561.12 551.75 115.13 o 1 3 0 25525.25 24974.41 198.08 o 1 3 0 10448.24 10724.02 127.49 o 2 3 0 6880.36 7160.44 167.81 o 2 3 0 16808.84 15532.65 308.87 o 3 3 0 101.53 115.59 61.38 o 4 3 0 1217.76 1215.22 164.86 o 4 3 0 2981.80 3150.16 367.45 o 4 3 0 2975.02 3162.21 296.78 o 5 3 0 2737.19 2533.00 271.43 o 5 3 0 1120.41 696.83 114.00 o 0 4 0 19614.28 19329.76 265.51 o 1 4 0 222.95 231.35 31.09 o 1 4 0 91.26 111.84 18.35 o 2 4 0 728.68 803.44 70.09 o 2 4 0 1780.19 1975.33 112.02 o 3 4 0 21798.25 21136.52 357.89 o 4 4 0 661.62 723.09 138.44 o 4 4 0 270.82 288.89 62.63 o 4 4 0 942.74 870.91 263.14 o 5 4 0 2.82 93.39 74.91 o 5 4 0 6.89 -49.44 105.19 o 1 5 0 19322.68 17872.79 220.93 o 1 5 0 7909.35 7535.01 113.13 o 2 5 0 3481.00 3282.12 140.80 o 2 5 0 8504.14 8589.57 232.18 o 3 5 0 163.46 278.55 66.98 o 4 5 0 5354.65 5693.53 298.66 o 4 5 0 2191.82 2317.81 185.56 o 4 5 0 5409.56 5474.68 451.03 o 5 5 0 1402.33 1117.62 192.56 o 5 5 0 574.02 519.35 99.94 o 0 6 0 38253.41 38126.14 417.70 o 1 6 0 5697.71 5384.99 98.66 o 1 6 0 13919.62 13290.77 182.86 o 2 6 0 4193.47 4298.13 109.93 o 2 6 0 10244.73 9986.83 214.88 o 3 6 0 7736.21 7378.71 221.80 o 4 6 0 777.73 873.19 115.20 o 4 6 0 1900.00 2013.79 201.65 o 4 6 0 1902.93 2207.78 439.07 o 5 6 0 527.23 374.03 86.75 o 5 6 0 1288.04 1052.39 180.80 o 1 7 0 4084.55 3762.89 89.29 o 1 7 0 9978.64 8631.08 145.01 o 2 7 0 3187.46 2993.80 98.10 o 2 7 0 7787.03 7220.24 164.96 o 3 7 0 60.30 137.43 64.17 o 4 7 0 1362.78 1041.19 132.96 o 4 7 0 3329.30 3871.63 260.08 o 4 7 0 3877.00 3421.03 530.38 o 5 7 0 985.69 695.58 101.15 o 5 7 0 2408.05 2303.70 248.52 o 0 8 0 19167.60 18734.73 295.60 o 1 8 0 1339.45 1329.40 69.53 o 1 8 0 3272.30 3122.72 102.07 o 2 8 0 82.78 122.91 27.79 o 2 8 0 202.24 216.03 34.76 o 3 8 0 13842.04 13667.78 360.16 o 4 8 0 232.24 330.07 70.08 o 4 8 0 583.06 682.65 252.27 o 4 8 0 567.36 545.66 130.34 o 5 8 0 51.45 -19.93 70.95 o 5 8 0 125.70 91.33 113.41 o 1 9 0 10769.04 9817.18 172.69 o 1 9 0 4408.09 4234.14 106.44 o 2 9 0 3180.93 3201.36 106.39 o 2 9 0 7771.08 8047.96 168.64 o 3 9 0 38.13 172.21 56.90 o 4 9 0 2221.58 2350.47 238.41 o 4 9 0 2335.75 2854.09 462.05 o 4 9 0 909.36 871.22 120.15 o 5 9 0 1846.80 1502.67 214.69 o 5 9 0 755.95 605.51 121.19 o 0 10 0 23122.39 23089.25 368.54 o 1 10 0 5212.00 5047.66 141.68 o 1 10 0 2133.42 2118.91 88.49 o 2 10 0 1625.01 1684.03 92.88 o 2 10 0 3969.92 4298.91 136.73 o 3 10 0 6920.36 6833.99 268.34 o 4 10 0 889.29 905.00 112.99 o 4 10 0 2172.56 2624.74 291.17 o 4 10 0 2312.19 2396.02 352.83 o 5 10 0 558.29 390.70 106.88 o 5 10 0 1363.92 943.60 182.66 o 1 11 0 7898.16 7710.81 170.13 o 1 11 0 3232.95 3263.71 101.89 o 2 11 0 2896.84 3067.26 106.64 o 2 11 0 7077.04 7073.57 183.44 o 3 11 0 66.73 85.56 84.73 o 4 11 0 3125.30 3523.02 602.63 o 4 11 0 2937.36 3196.07 256.84 o 4 11 0 1202.35 1152.92 127.97 o 5 11 0 1402.41 1346.41 199.35 o 5 11 0 574.05 422.53 108.92 o 0 12 0 24835.06 23651.72 405.25 o 1 12 0 414.88 433.10 52.07 o 1 12 0 169.82 174.14 31.26 o 2 12 0 714.36 682.53 70.99 o 2 12 0 292.41 324.57 45.65 o 3 12 0 9795.80 9058.98 321.60 o 4 12 0 155.01 151.28 80.78 o 4 12 0 378.97 380.51 248.10 o 4 12 0 378.69 385.21 151.87 o 5 12 0 20.57 17.70 83.91 o 5 12 0 50.25 174.54 145.41 o 1 13 0 5905.48 5793.29 171.50 o 1 13 0 2417.29 2502.84 108.34 o 2 13 0 7550.45 7689.51 203.24 o 2 13 0 3090.62 2939.18 115.71 o 3 13 0 47.26 -71.60 85.92 o 4 13 0 1730.01 1198.50 324.66 o 4 13 0 706.21 701.17 173.19 o 4 13 0 1725.29 1960.99 266.07 o 5 13 0 2027.45 2132.66 328.09 o 5 13 0 829.90 624.55 136.03 o 0 14 0 2303.00 2227.47 129.23 o 1 14 0 1329.34 1452.28 84.13 o 1 14 0 3247.61 3442.36 151.89 o 2 14 0 2600.89 2823.77 143.44 o 2 14 0 1064.62 1060.08 81.27 o 3 14 0 3239.45 3087.57 188.22 o 4 14 0 2250.54 2585.92 244.63 o 4 14 0 2025.31 2091.20 391.66 o 4 14 0 829.02 560.46 309.36 o 1 15 0 5951.75 5768.06 221.67 o 1 15 0 2436.23 2357.06 144.75 o 2 15 0 3307.23 3402.91 186.42 o 2 15 0 1353.75 1440.20 97.94 o 3 15 0 66.01 217.38 99.11 o 4 15 0 627.67 684.25 187.09 o 4 15 0 1533.41 2070.70 284.58 o 4 15 0 1613.70 1179.84 332.19 o 0 16 0 22382.43 21921.28 581.25 o 1 16 0 397.39 386.54 60.54 o 1 16 0 970.82 1032.72 111.13 o 2 16 0 490.17 334.29 78.92 o 2 16 0 200.64 143.24 47.03 o 3 16 0 9209.46 9498.07 358.18 o 4 16 0 55.82 -80.76 102.61 o 4 16 0 22.85 -106.82 106.82 o 4 16 0 165.30 632.98 395.76 o 1 17 0 3170.25 3356.83 203.48 o 1 17 0 1297.68 1422.43 117.67 o 2 17 0 2171.44 2061.61 190.57 o 2 17 0 888.84 1036.17 97.07 o 3 17 0 13.41 136.99 114.24 o 4 17 0 704.71 710.12 212.56 o 4 17 0 1721.95 1774.23 329.52 o 4 17 0 1721.63 1857.50 375.54 o 0 18 0 2721.57 2804.36 232.90 o 1 18 0 3830.14 3756.99 222.61 o 1 18 0 1567.79 1590.37 130.34 o 2 18 0 1828.08 1845.03 175.27 o 2 18 0 748.29 818.99 109.51 o 3 18 0 1387.90 1701.47 199.80 o 4 18 0 1004.34 1046.12 290.69 o 4 18 0 995.66 1281.40 294.20 o 4 18 0 407.55 259.26 302.40 o 1 19 0 3115.65 3248.05 214.87 o 1 19 0 1275.33 1449.93 127.58 o 2 19 0 2968.20 2775.52 271.18 o 2 19 0 1214.97 1472.51 189.45 o 3 19 0 33.58 190.58 124.37 o 0 20 0 5284.70 5232.03 310.74 o 1 20 0 3.66 135.91 64.08 o 1 20 0 1.50 -49.92 49.92 o 2 20 0 62.96 194.29 105.76 o 2 20 0 25.77 48.42 84.38 o 3 20 0 4629.12 4961.92 329.45 o 1 21 0 2707.27 2595.78 223.73 o 1 21 0 1108.17 1181.36 146.50 o 2 21 0 2097.19 2162.11 244.01 o 2 21 0 858.44 775.12 152.25 o 3 21 0 0.11 180.40 139.72 o 0 22 0 3678.61 3900.75 294.98 o 1 22 0 1310.72 1336.51 166.78 o 1 22 0 536.52 525.98 95.44 o 2 22 0 558.56 605.04 134.18 o 2 22 0 1364.57 1441.69 219.88 o 1 23 0 329.74 471.32 95.72 o 1 23 0 805.55 857.51 128.72 o 2 23 0 1402.39 1268.84 203.83 o 2 23 0 574.04 602.28 120.55 o 0 24 0 4441.93 5427.82 438.60 o 1 24 0 115.81 129.35 84.22 o 1 24 0 282.93 137.18 95.61 o -4 0 2 491.18 -162.21 291.50 o -4 0 4 559.80 370.47 361.73 o -5 1 1 15.78 -86.18 86.18 o -5 1 1 6.46 -72.94 72.94 o -4 1 1 187.73 156.91 91.58 o -4 1 1 76.84 108.37 64.06 o -4 1 1 1880.45 2273.38 312.58 o -3 1 1 1245.59 1361.16 85.15 o -2 1 1 321.29 333.93 49.12 o -2 1 1 131.51 137.87 30.58 o -1 1 1 2.20 8.66 6.97 o -1 1 1 5.38 23.42 17.89 o 0 1 1 10008.53 9145.98 83.08 o 1 1 1 1529.07 1707.69 68.58 o 1 1 1 625.89 536.93 39.29 o 2 1 1 1511.65 1751.38 92.46 o 2 1 1 618.76 683.44 58.54 o 3 1 1 2791.62 2760.69 107.23 o 4 1 1 538.99 723.61 185.93 o 4 1 1 220.63 133.33 103.00 o 4 1 1 1465.93 1623.89 268.88 o 5 1 1 14.17 -74.29 74.29 o 5 1 1 34.63 5.61 128.64 o -5 2 1 104.59 98.61 93.76 o -5 2 1 42.81 -5.63 67.64 o -4 2 1 48.15 139.28 87.76 o -4 2 1 19.71 68.24 64.50 o -4 2 1 1246.88 1182.95 257.88 o -3 2 1 652.12 814.29 72.33 o -2 2 1 1749.10 1950.32 114.92 o -2 2 1 715.96 816.79 65.26 o -1 2 1 16.09 44.48 15.21 o -1 2 1 6.59 16.52 8.65 o 0 2 1 2182.34 1885.26 36.02 o 1 2 1 458.11 449.98 35.94 o 1 2 1 187.52 208.87 25.61 o 2 2 1 589.38 538.55 52.73 o 2 2 1 241.25 302.54 38.43 o 3 2 1 236.18 245.70 51.88 o 4 2 1 894.86 830.95 233.08 o 4 2 1 14.37 92.91 100.03 o 4 2 1 5.88 72.06 101.38 o 5 2 1 53.73 -8.20 108.59 o 5 2 1 21.99 -76.03 76.03 o -5 3 1 139.04 132.56 95.00 o -5 3 1 56.91 55.42 73.45 o -4 3 1 412.95 382.30 95.94 o -4 3 1 1008.84 1134.48 195.73 o -4 3 1 3100.20 3846.76 367.67 o -3 3 1 606.17 692.13 79.26 o -2 3 1 1261.68 1465.37 120.79 o -2 3 1 516.44 567.30 54.98 o -1 3 1 1128.07 1214.61 49.03 o -1 3 1 2755.90 2889.18 76.30 o 0 3 1 2245.53 2063.11 50.77 o 1 3 1 131.30 152.14 22.04 o 1 3 1 320.78 368.21 37.83 o 2 3 1 530.66 609.86 53.86 o 2 3 1 217.21 300.32 38.90 o 3 3 1 664.22 720.90 81.06 o 4 3 1 46.16 153.71 63.21 o 4 3 1 2080.55 2058.84 275.40 o 4 3 1 112.77 133.94 100.89 o 5 3 1 252.95 264.37 123.91 o 5 3 1 103.54 -21.80 83.61 o -5 4 1 66.91 92.53 71.92 o -5 4 1 163.46 308.62 116.74 o -4 4 1 119.52 77.07 91.61 o -4 4 1 296.25 372.21 208.43 o -4 4 1 48.92 -59.02 59.02 o -3 4 1 1.48 -44.58 55.40 o -2 4 1 1437.24 1628.85 94.56 o -2 4 1 3511.19 4169.66 201.30 o -1 4 1 1085.46 1067.19 57.94 o -1 4 1 2651.81 2742.15 81.02 o 0 4 1 48.83 66.70 15.28 o 1 4 1 1104.63 1175.11 56.74 o 1 4 1 2698.64 2611.28 95.86 o 2 4 1 1.32 51.87 25.15 o 2 4 1 3.22 21.97 18.72 o 3 4 1 88.34 48.33 60.94 o 4 4 1 1.17 -57.31 57.31 o 4 4 1 2.86 45.37 114.06 o 4 4 1 184.87 71.14 244.31 o 5 4 1 12.94 47.32 86.40 o 5 4 1 31.62 -1.65 110.42 o -5 5 1 65.03 27.57 67.18 o -5 5 1 158.87 202.61 114.00 o -4 5 1 954.88 1081.46 253.38 o -4 5 1 65.90 57.65 45.93 o -4 5 1 161.00 231.07 68.56 o -3 5 1 661.88 678.47 84.67 o -2 5 1 134.34 190.12 53.38 o -2 5 1 54.99 108.24 28.34 o -1 5 1 2372.30 2413.21 77.51 o -1 5 1 971.05 1014.67 42.10 o 0 5 1 2146.28 1988.52 64.05 o 1 5 1 389.89 423.47 36.01 o 1 5 1 952.50 973.56 67.53 o 2 5 1 190.69 287.41 38.82 o 2 5 1 465.87 521.36 48.85 o 3 5 1 1218.44 1247.79 96.57 o 4 5 1 1316.37 1239.09 292.14 o 4 5 1 172.87 269.48 61.45 o 4 5 1 70.76 102.58 65.77 o 5 5 1 199.16 298.43 120.42 o 5 5 1 81.52 -37.15 95.81 o -5 6 1 2.85 -54.52 102.48 o -5 6 1 1.17 68.89 78.76 o -4 6 1 15.04 15.53 51.64 o -4 6 1 6.15 -15.30 41.96 o -4 6 1 1493.05 1619.82 401.89 o -3 6 1 285.31 282.16 71.34 o -2 6 1 16.10 -4.04 25.49 o -2 6 1 39.34 15.11 35.78 o -1 6 1 1034.25 1128.59 47.97 o -1 6 1 2526.70 2463.09 82.60 o 0 6 1 57.00 59.49 21.76 o 1 6 1 167.85 174.37 24.38 o 1 6 1 410.06 488.67 38.71 o 2 6 1 35.42 64.94 21.98 o 2 6 1 14.50 -24.20 24.99 o 3 6 1 483.35 551.07 76.46 o 4 6 1 63.25 100.07 70.53 o 4 6 1 154.53 101.79 64.08 o 4 6 1 2222.07 1520.82 430.82 o 5 6 1 3.05 -77.80 90.11 o 5 6 1 7.46 68.14 113.82 o -5 7 1 838.74 510.11 145.18 o -5 7 1 343.32 194.84 88.15 o -4 7 1 14.92 41.42 44.29 o -4 7 1 36.45 -4.39 61.37 o -4 7 1 1438.35 1060.30 352.75 o -3 7 1 17.53 170.29 61.62 o -2 7 1 573.14 571.90 50.79 o -2 7 1 1400.20 1554.15 74.48 o -1 7 1 2574.20 2531.79 98.02 o -1 7 1 1053.70 1067.01 59.75 o 0 7 1 511.82 466.54 38.95 o 1 7 1 1353.93 1480.48 69.35 o 1 7 1 3307.67 3572.30 104.19 o 2 7 1 1452.94 1587.18 68.27 o 2 7 1 594.73 645.42 55.28 o 3 7 1 260.22 230.88 65.56 o 4 7 1 368.94 163.92 76.37 o 4 7 1 2173.01 1903.16 269.62 o 4 7 1 901.32 831.76 155.91 o 5 7 1 375.82 177.72 127.31 o 5 7 1 153.83 160.13 103.88 o -5 8 1 52.45 134.00 83.62 o -5 8 1 128.14 181.92 116.51 o -4 8 1 2.86 -7.86 53.52 o -4 8 1 138.23 -130.16 263.49 o -4 8 1 6.98 48.35 68.00 o -3 8 1 11.75 -63.54 77.49 o -2 8 1 18.20 21.69 16.55 o -2 8 1 44.45 46.19 26.09 o -1 8 1 617.80 649.95 49.69 o -1 8 1 1509.29 1433.50 77.49 o 0 8 1 13.97 23.10 24.66 o 1 8 1 28.09 39.45 20.65 o 1 8 1 11.50 20.09 17.18 o 2 8 1 30.77 44.96 26.42 o 2 8 1 75.18 88.19 26.81 o 3 8 1 80.58 170.78 78.04 o 4 8 1 291.17 177.11 236.76 o 4 8 1 268.49 137.71 95.89 o 4 8 1 109.90 64.15 61.98 o 5 8 1 8.99 -39.75 106.60 o 5 8 1 3.68 -12.10 94.72 o -5 9 1 122.58 38.47 83.02 o -5 9 1 299.47 345.65 133.30 o -4 9 1 1565.27 1219.07 356.96 o -4 9 1 80.31 91.59 81.29 o -4 9 1 32.87 -31.25 60.50 o -3 9 1 2753.17 2803.27 173.42 o -2 9 1 562.26 576.29 48.85 o -2 9 1 1373.61 1513.39 89.42 o -1 9 1 94.56 102.57 25.17 o -1 9 1 231.02 267.34 37.74 o 0 9 1 796.54 655.49 51.33 o 1 9 1 439.15 470.33 52.12 o 1 9 1 179.76 206.63 30.80 o 2 9 1 1.53 16.32 26.22 o 2 9 1 3.74 -24.05 24.05 o 3 9 1 447.62 462.20 100.50 o 4 9 1 87.70 61.75 89.02 o 4 9 1 1274.31 1149.93 285.12 o 4 9 1 35.90 164.24 86.97 o 5 9 1 25.10 66.11 116.90 o 5 9 1 10.27 142.94 94.45 o -5 10 1 94.77 -0.28 78.12 o -5 10 1 231.53 304.76 158.69 o -4 10 1 457.34 272.81 98.06 o -4 10 1 1694.52 2205.38 430.70 o -4 10 1 187.20 201.34 70.50 o -3 10 1 72.12 38.14 60.15 o -2 10 1 403.66 401.10 52.77 o -2 10 1 165.23 211.23 32.12 o -1 10 1 3.81 15.44 19.83 o -1 10 1 9.31 2.97 26.12 o 0 10 1 1268.43 1217.78 71.23 o 1 10 1 645.59 600.61 50.98 o 1 10 1 1577.19 1405.36 85.67 o 2 10 1 419.64 394.10 47.66 o 2 10 1 1025.18 1104.29 78.37 o 3 10 1 334.50 160.93 82.87 o 4 10 1 37.43 169.62 80.38 o 4 10 1 91.45 174.81 95.98 o 4 10 1 991.43 1216.86 288.91 o 5 10 1 41.49 58.84 117.14 o 5 10 1 16.98 -114.94 114.94 o -5 11 1 64.44 -36.77 80.41 o -5 11 1 157.43 136.06 137.09 o -4 11 1 837.35 867.51 156.69 o -4 11 1 1578.16 1666.57 351.79 o -4 11 1 342.75 289.79 87.73 o -3 11 1 13.72 5.86 61.64 o -2 11 1 713.78 931.46 65.73 o -2 11 1 1743.78 1653.43 103.57 o -1 11 1 306.11 338.35 41.50 o -1 11 1 747.82 761.56 70.17 o 0 11 1 49.15 88.83 35.73 o 1 11 1 1065.21 1056.69 78.62 o 1 11 1 436.02 509.62 47.18 o 2 11 1 531.90 578.30 58.28 o 2 11 1 1299.44 1549.98 105.50 o 3 11 1 58.38 29.27 81.16 o 4 11 1 24.23 72.74 64.74 o 4 11 1 59.18 29.30 74.78 o 4 11 1 593.01 722.55 387.84 o 5 11 1 373.47 407.43 143.74 o 5 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