data_2241325 _cell_angle_alpha 90.000 _cell_angle_beta 95.203 _cell_angle_gamma 90.000 _cell_length_a 13.5323 _cell_length_b 4.5464 _cell_length_c 15.6269 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.6449 _cod_data_source_file su5235IIsup3.hkl _cod_data_source_block II _shelx_title ' JM621R in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.74 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 14367.55 14506.89 360.24 o 4 0 0 4740.25 4880.73 75.55 o 6 0 0 7511.65 7699.93 118.35 o 8 0 0 418.49 611.38 35.54 o 10 0 0 850.72 920.53 55.85 o 12 0 0 12732.88 12430.10 233.65 o 14 0 0 24748.20 24737.17 403.07 o 16 0 0 3288.44 3160.07 136.78 o 18 0 0 1053.63 1163.79 149.88 o 1 1 0 19969.87 19771.79 209.80 o 2 1 0 67382.20 65879.33 415.17 o 3 1 0 25813.92 25780.09 202.61 o 4 1 0 20075.98 20130.04 162.72 o 5 1 0 9659.31 9882.68 108.48 o 6 1 0 407.03 417.80 18.93 o 7 1 0 150.44 146.56 10.99 o 8 1 0 19.24 42.78 6.17 o 9 1 0 1489.40 1564.55 37.94 o 10 1 0 7720.21 7695.69 108.00 o 11 1 0 7505.34 7698.66 111.83 o 12 1 0 6311.95 6323.92 97.00 o 13 1 0 1431.01 1381.99 69.66 o 14 1 0 284.93 241.81 23.45 o 15 1 0 3102.81 3062.18 85.29 o 16 1 0 6613.99 6451.67 153.99 o 17 1 0 4635.50 4657.85 131.75 o 18 1 0 3328.19 3397.50 132.53 o 19 1 0 623.58 613.41 80.25 o 0 2 0 1823.68 2074.06 39.25 o 1 2 0 68596.74 66378.53 438.88 o 2 2 0 537.58 574.89 20.44 o 3 2 0 3455.11 3513.59 50.59 o 4 2 0 703.18 787.01 21.48 o 5 2 0 10111.93 10485.30 115.39 o 6 2 0 71.72 79.97 8.70 o 7 2 0 1068.50 1142.32 34.42 o 8 2 0 18.59 11.18 4.38 o 9 2 0 2531.96 2529.33 77.25 o 10 2 0 112.74 104.82 17.07 o 11 2 0 1685.64 1721.15 58.12 o 12 2 0 253.62 277.06 27.95 o 13 2 0 15878.77 16015.05 276.98 o 14 2 0 221.23 160.42 45.43 o 15 2 0 12762.16 12849.54 294.78 o 16 2 0 7.67 11.62 11.69 o 17 2 0 0.81 13.89 17.95 o 18 2 0 24.24 11.67 25.05 o 19 2 0 1725.41 1749.28 187.19 o 1 3 0 6485.27 6654.17 100.73 o 2 3 0 8629.54 8486.33 117.15 o 3 3 0 24676.77 24695.33 276.16 o 4 3 0 8382.83 8461.43 116.84 o 5 3 0 4745.64 4905.12 81.64 o 6 3 0 224.26 205.21 18.96 o 7 3 0 143.10 99.49 26.89 o 8 3 0 83.30 83.73 13.55 o 9 3 0 740.97 744.63 35.98 o 10 3 0 2578.80 2605.60 94.70 o 11 3 0 6803.97 6876.75 173.62 o 12 3 0 1480.81 1409.44 100.04 o 13 3 0 1293.11 1298.76 98.31 o 14 3 0 2.97 -3.59 15.49 o 15 3 0 3037.06 3079.96 145.57 o 16 3 0 2505.92 2636.78 158.83 o 17 3 0 4704.46 5049.25 195.86 o 18 3 0 1536.40 1433.29 177.43 o 0 4 0 36848.51 37631.86 536.19 o 1 4 0 1368.90 1374.35 53.19 o 2 4 0 9063.74 9107.01 177.53 o 3 4 0 1.71 1.57 6.64 o 4 4 0 1047.90 949.12 54.93 o 5 4 0 154.94 135.66 23.70 o 6 4 0 1918.39 1944.28 76.15 o 7 4 0 189.91 150.50 34.54 o 8 4 0 101.72 113.42 28.76 o 9 4 0 87.84 43.52 16.91 o 10 4 0 115.90 102.58 20.31 o 11 4 0 13.08 32.93 15.13 o 12 4 0 3665.90 3568.40 171.36 o 13 4 0 579.01 552.48 66.16 o 14 4 0 8763.65 8917.03 274.70 o 15 4 0 248.19 169.20 55.17 o 16 4 0 1947.87 2171.81 304.49 o 1 5 0 645.82 698.22 73.24 o 2 5 0 9808.37 10331.25 319.67 o 3 5 0 3357.67 3533.02 112.20 o 4 5 0 4240.45 4478.03 143.59 o 5 5 0 461.98 459.24 41.50 o 6 5 0 224.66 156.29 25.54 o 7 5 0 0.10 -7.24 14.83 o 8 5 0 12.94 20.75 15.47 o 9 5 0 346.13 334.66 48.66 o 10 5 0 1742.54 1916.96 122.86 o 11 5 0 1066.41 973.55 90.32 o 12 5 0 2037.36 2015.71 172.06 o 13 5 0 172.31 229.23 118.28 o 1 6 0 7466.48 7718.17 425.81 o 2 6 0 83.52 64.99 27.06 o 3 6 0 287.98 272.80 45.75 o 4 6 0 26.11 29.20 27.34 o 5 6 0 1508.27 1603.51 191.12 o 6 6 0 265.49 237.83 73.85 o 7 6 0 69.41 88.01 49.28 o 8 6 0 27.03 3.69 42.88 o -19 0 1 2284.60 2239.18 231.79 o -17 0 1 26.17 31.26 16.31 o -15 0 1 1713.41 1793.83 79.80 o -13 0 1 5247.70 5511.39 142.82 o -11 0 1 22552.92 21804.04 349.53 o -9 0 1 1452.72 1381.02 62.76 o -7 0 1 53993.12 54318.05 988.49 o -5 0 1 45292.16 45234.88 455.28 o -3 0 1 6566.92 6942.37 89.41 o 3 0 1 32007.50 32306.26 487.94 o 5 0 1 3533.12 3636.96 78.67 o 7 0 1 60122.65 58697.80 853.60 o 9 0 1 35247.06 34688.27 472.79 o 11 0 1 1142.24 1151.57 64.62 o 13 0 1 3145.50 3206.02 103.47 o 15 0 1 1821.83 1792.08 79.16 o 17 0 1 1194.81 1043.59 128.67 o 19 0 1 482.60 369.62 88.24 o -19 1 1 96.43 69.98 31.76 o -18 1 1 514.37 428.76 74.24 o -17 1 1 9.55 -3.12 12.41 o -16 1 1 201.71 141.23 18.08 o -15 1 1 107.53 131.37 13.30 o -14 1 1 141.02 132.68 17.62 o -13 1 1 120.57 84.76 10.04 o -12 1 1 664.30 689.51 28.26 o -11 1 1 6738.54 6757.66 111.11 o -10 1 1 18214.04 18528.04 193.25 o -9 1 1 32901.65 32577.94 358.59 o -8 1 1 16458.75 16659.18 164.88 o -7 1 1 7750.95 7722.74 87.22 o -6 1 1 681.61 743.45 21.75 o -5 1 1 1748.41 1634.98 32.68 o -4 1 1 8315.15 8503.37 73.70 o -3 1 1 14225.65 14548.63 111.51 o -2 1 1 2371.85 2438.33 27.10 o -1 1 1 156.13 165.95 5.89 o 0 1 1 1.80 9.46 2.86 o 1 1 1 136.13 152.38 5.79 o 2 1 1 1270.61 1340.80 20.04 o 3 1 1 18982.05 19274.95 145.81 o 4 1 1 35289.43 35498.77 276.39 o 5 1 1 39114.30 38740.62 350.98 o 6 1 1 25372.88 24866.81 290.18 o 7 1 1 8366.94 8260.81 102.49 o 8 1 1 554.09 560.13 21.43 o 9 1 1 3592.96 3664.87 66.71 o 10 1 1 4541.54 4374.27 80.53 o 11 1 1 12336.06 12048.78 172.52 o 12 1 1 3639.52 3505.63 94.26 o 13 1 1 43.94 34.49 6.14 o 14 1 1 39.97 39.51 8.54 o 15 1 1 22.86 31.83 9.63 o 16 1 1 309.08 261.04 26.24 o 17 1 1 1625.81 1587.82 77.71 o 18 1 1 2134.63 2230.43 113.14 o 19 1 1 3028.48 3355.23 163.41 o -19 2 1 0.45 12.73 41.76 o -18 2 1 601.58 607.01 62.24 o -17 2 1 26.85 33.20 18.85 o -16 2 1 2.67 11.30 13.87 o -15 2 1 1.40 4.32 10.88 o -14 2 1 3146.82 3152.84 103.58 o -13 2 1 57.87 30.56 13.17 o -12 2 1 14649.33 14741.09 226.64 o -11 2 1 216.56 188.25 19.47 o -10 2 1 2224.35 2328.87 84.45 o -9 2 1 26.15 31.58 5.34 o -8 2 1 12635.55 12717.76 177.18 o -7 2 1 566.50 553.66 26.00 o -6 2 1 41176.82 41175.62 357.43 o -5 2 1 272.25 279.48 15.89 o -4 2 1 17268.67 17581.93 159.93 o -3 2 1 246.19 268.07 14.98 o -2 2 1 683.21 720.23 19.49 o -1 2 1 413.02 462.42 16.82 o 0 2 1 4459.36 4560.32 52.19 o 1 2 1 33.41 22.72 7.02 o 2 2 1 20942.78 20890.06 181.04 o 3 2 1 810.94 862.05 22.05 o 4 2 1 4456.91 4721.58 69.86 o 5 2 1 92.16 81.99 8.50 o 6 2 1 27916.06 27631.13 283.05 o 7 2 1 184.54 208.26 22.10 o 8 2 1 41403.89 41473.22 393.60 o 9 2 1 1253.69 1298.23 38.67 o 10 2 1 6818.16 6785.28 94.97 o 11 2 1 93.64 98.29 11.79 o 12 2 1 462.81 432.87 36.65 o 13 2 1 110.17 68.52 17.14 o 14 2 1 3.63 -1.75 11.74 o 15 2 1 6.99 16.59 10.69 o 16 2 1 1208.73 1205.85 77.08 o 17 2 1 44.45 36.83 19.42 o 18 2 1 146.99 132.93 32.86 o 19 2 1 5.47 -23.28 38.46 o -18 3 1 344.15 339.70 71.05 o -17 3 1 102.32 111.42 39.59 o -16 3 1 62.26 39.33 29.04 o -15 3 1 170.90 152.44 27.09 o -14 3 1 918.04 855.78 93.95 o -13 3 1 21.98 32.01 13.90 o -12 3 1 1097.93 1141.26 67.91 o -11 3 1 4186.51 4356.89 132.34 o -10 3 1 14540.74 14717.54 259.30 o -9 3 1 9268.18 9484.23 142.73 o -8 3 1 14674.68 14720.44 269.56 o -7 3 1 2762.09 2768.84 78.79 o -6 3 1 171.50 179.01 15.84 o -5 3 1 1033.00 1001.68 33.39 o -4 3 1 6475.50 6497.23 97.83 o -3 3 1 2951.89 2914.77 59.89 o -2 3 1 1309.66 1358.16 39.07 o -1 3 1 278.49 272.39 17.29 o 0 3 1 324.79 289.89 24.50 o 1 3 1 482.55 533.15 30.60 o 2 3 1 957.34 897.23 43.31 o 3 3 1 6293.67 6395.14 118.84 o 4 3 1 27276.35 27376.29 330.01 o 5 3 1 10989.76 10813.86 146.65 o 6 3 1 15367.18 15512.24 174.84 o 7 3 1 2507.24 2533.74 67.68 o 8 3 1 130.33 154.15 14.47 o 9 3 1 1436.26 1413.64 52.57 o 10 3 1 6418.92 6448.81 133.63 o 11 3 1 2398.61 2245.94 109.07 o 12 3 1 2060.84 1830.58 114.21 o 13 3 1 53.05 17.42 12.95 o 14 3 1 1.29 -15.03 15.03 o 15 3 1 77.05 80.48 22.51 o 16 3 1 124.16 96.85 39.88 o 17 3 1 560.93 640.02 65.47 o 18 3 1 2124.24 2279.61 176.59 o -16 4 1 8.55 -25.45 61.15 o -15 4 1 183.41 111.07 45.83 o -14 4 1 83.65 134.89 50.71 o -13 4 1 3922.95 4154.67 171.53 o -12 4 1 486.64 406.19 50.54 o -11 4 1 6363.69 6305.71 256.45 o -10 4 1 255.82 206.51 28.57 o -9 4 1 474.45 364.97 65.77 o -8 4 1 630.97 581.07 54.91 o -7 4 1 16868.89 17428.13 254.53 o -6 4 1 747.32 772.70 47.21 o -5 4 1 11141.06 11100.55 173.57 o -4 4 1 59.61 50.89 13.14 o -3 4 1 191.42 175.67 18.63 o -2 4 1 23.74 16.66 6.52 o -1 4 1 65.38 54.77 9.57 o 0 4 1 2.77 0.00 6.08 o 1 4 1 5664.58 5924.12 125.86 o 2 4 1 776.41 816.79 53.00 o 3 4 1 6270.34 6382.72 145.96 o 4 4 1 223.46 235.99 26.96 o 5 4 1 1675.26 1762.15 74.58 o 6 4 1 1314.46 1387.95 68.46 o 7 4 1 16410.49 16530.67 385.69 o 8 4 1 476.54 416.98 35.60 o 9 4 1 11612.65 11976.43 281.94 o 10 4 1 123.59 69.42 15.89 o 11 4 1 75.46 31.34 20.25 o 12 4 1 48.01 -4.23 15.86 o 13 4 1 307.22 230.58 42.19 o 14 4 1 49.06 28.19 29.12 o 15 4 1 387.18 428.43 66.70 o 16 4 1 62.73 151.45 74.27 o -13 5 1 119.61 61.28 73.04 o -12 5 1 338.47 221.37 65.60 o -11 5 1 2464.59 2509.74 188.20 o -10 5 1 1437.55 1492.53 144.81 o -9 5 1 11344.38 11581.14 297.59 o -8 5 1 2304.16 2297.96 123.58 o -7 5 1 1550.10 1614.13 144.66 o -6 5 1 59.05 26.41 11.79 o -5 5 1 1305.58 1419.00 67.65 o -4 5 1 705.52 641.65 44.75 o -3 5 1 1788.07 1868.93 79.90 o -2 5 1 141.88 102.21 15.97 o -1 5 1 106.21 94.74 13.28 o 0 5 1 15.23 29.12 10.99 o 1 5 1 1.56 -2.81 11.90 o 2 5 1 209.19 154.74 29.19 o 3 5 1 4430.02 4387.25 143.24 o 4 5 1 2863.25 2826.49 110.38 o 5 5 1 10740.00 11023.96 254.54 o 6 5 1 2462.60 2357.51 104.45 o 7 5 1 1336.35 1445.88 100.43 o 8 5 1 1.27 20.94 17.07 o 9 5 1 1296.49 1361.95 106.47 o 10 5 1 874.76 818.85 84.85 o 11 5 1 3331.97 3442.86 163.31 o 12 5 1 206.45 264.49 54.65 o 13 5 1 27.33 69.86 112.61 o -9 6 1 92.33 129.63 109.01 o -8 6 1 1576.48 1609.33 195.07 o -7 6 1 629.41 745.98 183.79 o -6 6 1 5696.14 5868.48 310.74 o -5 6 1 359.79 376.25 188.70 o -4 6 1 1582.68 1572.25 175.03 o -3 6 1 70.92 36.94 78.58 o -2 6 1 78.57 87.40 48.42 o -1 6 1 19.69 1.11 32.37 o 0 6 1 473.40 320.26 66.54 o 1 6 1 496.10 512.25 64.14 o 2 6 1 1936.30 1892.49 120.93 o 3 6 1 130.85 147.41 32.39 o 4 6 1 868.79 729.76 110.54 o 5 6 1 29.69 7.16 44.17 o 6 6 1 3637.38 3626.78 238.54 o 7 6 1 729.14 708.54 117.89 o 8 6 1 6117.90 6557.19 341.99 o -20 0 2 4472.81 4656.41 375.60 o -18 0 2 11715.47 11539.99 322.49 o -16 0 2 1197.20 1229.36 74.62 o -14 0 2 4440.07 4672.55 156.80 o -12 0 2 4727.47 4618.55 127.02 o -10 0 2 0.11 3.57 6.14 o -8 0 2 1058.18 1143.51 42.46 o -6 0 2 40250.68 40355.64 448.11 o -4 0 2 75049.62 73520.00 724.44 o 2 0 2 79508.66 75998.18 725.97 o 4 0 2 1167.04 1207.68 27.69 o 6 0 2 1103.41 1207.50 32.72 o 8 0 2 13240.96 12939.48 213.06 o 10 0 2 22897.58 22155.04 337.28 o 12 0 2 529.72 576.36 47.01 o 14 0 2 8252.40 8150.06 189.95 o 16 0 2 8623.59 8581.12 248.66 o 18 0 2 1087.52 1011.87 142.07 o -19 1 2 43.74 45.75 24.02 o -18 1 2 1034.65 1004.92 85.45 o -17 1 2 2914.26 2772.33 86.73 o -16 1 2 7086.99 6831.54 144.76 o -15 1 2 7023.08 7140.55 154.47 o -14 1 2 4464.31 4713.40 106.82 o -13 1 2 920.52 963.32 50.00 o -12 1 2 19.88 35.33 6.14 o -11 1 2 6.85 1.04 3.80 o -10 1 2 4.36 0.64 4.19 o -9 1 2 739.09 776.20 26.06 o -8 1 2 6656.59 6918.92 90.34 o -7 1 2 5174.68 5218.96 79.23 o -6 1 2 3827.30 3794.66 72.01 o -5 1 2 1521.38 1610.64 40.42 o -4 1 2 15346.95 15809.33 149.33 o -3 1 2 56661.73 56557.09 408.56 o -2 1 2 30355.53 30179.75 199.73 o -1 1 2 31076.21 30348.97 187.46 o 0 1 2 51727.18 51436.14 320.62 o 1 1 2 6918.35 7263.76 68.57 o 2 1 2 1.96 5.46 1.65 o 3 1 2 1084.27 1141.94 23.88 o 4 1 2 2349.62 2422.46 42.33 o 5 1 2 22.13 17.65 4.13 o 6 1 2 1565.15 1650.43 33.33 o 7 1 2 1386.48 1203.43 29.91 o 8 1 2 416.97 370.91 18.68 o 9 1 2 5.61 11.28 3.84 o 10 1 2 2581.33 2369.96 66.04 o 11 1 2 9973.70 9596.35 135.07 o 12 1 2 14973.34 14794.33 172.94 o 13 1 2 8393.67 8394.48 123.66 o 14 1 2 5579.26 5575.28 116.59 o 15 1 2 1011.49 1020.25 63.24 o 16 1 2 25.72 20.83 11.24 o 17 1 2 558.03 442.59 68.98 o 18 1 2 829.12 821.69 89.95 o 19 1 2 333.51 236.74 61.86 o -19 2 2 7735.21 8108.09 297.42 o -18 2 2 156.45 138.51 33.07 o -17 2 2 5097.78 5104.97 163.45 o -16 2 2 2.54 37.12 12.64 o -15 2 2 65.66 45.14 10.40 o -14 2 2 12.74 22.27 13.17 o -13 2 2 6558.77 6486.82 155.04 o -12 2 2 2.97 1.38 6.98 o -11 2 2 1211.13 1195.34 53.80 o -10 2 2 1.37 2.40 6.35 o -9 2 2 63.03 44.14 7.49 o -8 2 2 51.84 81.03 11.71 o -7 2 2 4809.84 4790.38 86.00 o -6 2 2 1198.07 1345.82 32.99 o -5 2 2 59039.34 59331.82 554.66 o -4 2 2 6.71 27.56 4.30 o -3 2 2 27738.49 27284.40 221.80 o -2 2 2 437.72 460.30 17.01 o -1 2 2 4226.50 4204.50 50.65 o 0 2 2 192.06 197.20 10.55 o 1 2 2 40563.13 40367.38 305.33 o 2 2 2 589.50 642.30 20.51 o 3 2 2 9945.67 9902.67 107.94 o 4 2 2 5.40 -1.89 4.75 o 5 2 2 23.25 29.26 6.67 o 6 2 2 0.90 -8.77 8.77 o 7 2 2 4067.07 4075.62 73.67 o 8 2 2 46.13 43.49 7.16 o 9 2 2 16122.04 16447.36 205.00 o 10 2 2 56.76 46.19 6.36 o 11 2 2 7807.67 7833.76 169.80 o 12 2 2 83.92 89.44 22.75 o 13 2 2 1422.52 1538.24 98.20 o 14 2 2 105.10 98.23 20.88 o 15 2 2 10373.17 10650.91 237.77 o 16 2 2 198.06 186.39 23.90 o 17 2 2 2878.16 2854.38 111.21 o 18 2 2 0.04 -4.29 23.16 o 19 2 2 3.02 36.94 59.21 o -18 3 2 304.37 283.29 54.95 o -17 3 2 2681.14 2739.59 177.87 o -16 3 2 2762.14 2663.08 134.99 o -15 3 2 6542.78 6502.22 237.44 o -14 3 2 2968.90 2887.92 148.58 o -13 3 2 809.19 917.26 99.47 o -12 3 2 6.07 -5.65 13.52 o -11 3 2 45.66 52.32 10.50 o -10 3 2 3.10 -0.15 7.16 o -9 3 2 261.82 291.83 29.82 o -8 3 2 2072.53 2133.82 56.38 o -7 3 2 7641.98 7649.64 143.12 o -6 3 2 1378.48 1384.73 44.52 o -5 3 2 101.38 98.99 9.78 o -4 3 2 2737.23 2747.54 51.56 o -3 3 2 22263.65 22517.66 220.14 o -2 3 2 16249.12 16284.39 184.72 o -1 3 2 31785.43 32264.92 282.24 o 0 3 2 11277.48 11416.63 137.58 o 1 3 2 2964.04 3128.37 76.22 o 2 3 2 97.24 87.54 31.41 o 3 3 2 1546.21 1593.71 77.79 o 4 3 2 260.78 222.73 21.23 o 5 3 2 32.70 39.31 7.68 o 6 3 2 554.12 530.27 27.44 o 7 3 2 1586.66 1606.61 83.94 o 8 3 2 286.00 220.58 25.54 o 9 3 2 22.68 17.42 11.34 o 10 3 2 1436.90 1400.35 74.79 o 11 3 2 7439.06 7600.28 215.13 o 12 3 2 6490.60 6399.58 200.94 o 13 3 2 8731.22 9074.09 253.63 o 14 3 2 1660.36 1562.60 112.94 o 15 3 2 984.41 973.30 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