data_2239658 _cell_angle_alpha 90.000 _cell_angle_beta 91.143 _cell_angle_gamma 90.000 _cell_length_a 32.8733 _cell_length_b 5.7137 _cell_length_c 7.9177 _exptl_crystal_F_000 1484.00 _reflns_d_resolution_high 0.7835 _[local]_cod_data_source_file wm5025Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' mir15 in C 2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 728.15 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 1472.79 1951.78 50.30 o 6 0 0 56.28 32.73 52.85 o 8 0 0 125040.30 131712.69 1219.63 o 10 0 0 23290.92 23744.94 227.82 o 12 0 0 2.54 151.15 110.40 o 14 0 0 4573.19 3409.51 107.08 o 16 0 0 17033.45 18199.24 249.83 o 18 0 0 49137.25 51012.02 450.44 o 20 0 0 898.15 835.89 51.76 o 22 0 0 44.45 122.94 59.52 o 24 0 0 92555.67 96571.88 727.10 o 26 0 0 2294.50 2076.75 138.66 o 28 0 0 21244.30 22246.91 369.29 o 30 0 0 31599.45 31135.31 460.27 o 32 0 0 12466.38 12332.90 307.30 o 34 0 0 142.11 61.26 177.77 o 36 0 0 7648.71 8326.24 502.07 o 38 0 0 178.27 132.85 102.01 o 40 0 0 517.28 447.84 175.75 o 1 1 0 18938.97 17145.06 238.21 o 3 1 0 27610.63 25552.25 262.49 o 5 1 0 11068.90 10048.63 93.83 o 7 1 0 103910.29 95894.84 1131.61 o 9 1 0 188412.81 175543.48 2351.08 o 11 1 0 27291.74 25958.99 172.36 o 13 1 0 40775.63 41683.90 352.37 o 15 1 0 50326.66 51141.23 420.94 o 17 1 0 134619.52 135042.50 1165.61 o 19 1 0 42793.82 44027.50 429.79 o 21 1 0 535.46 542.40 21.59 o 23 1 0 3373.97 3340.77 94.38 o 25 1 0 726.89 716.71 28.65 o 27 1 0 13987.39 13179.50 340.02 o 29 1 0 8922.86 9101.47 173.77 o 31 1 0 7016.59 7162.72 158.51 o 33 1 0 2776.20 2682.89 95.55 o 35 1 0 964.07 935.17 39.75 o 37 1 0 154.87 106.11 50.92 o 39 1 0 1009.10 1069.90 153.73 o 41 1 0 6754.72 6233.25 176.60 o 0 2 0 530196.31 444304.38 6291.25 o 2 2 0 1113.03 824.69 40.38 o 4 2 0 4524.99 4289.49 87.45 o 6 2 0 11682.56 12801.47 204.42 o 8 2 0 4728.99 3653.18 277.61 o 10 2 0 5092.28 5027.92 110.27 o 12 2 0 2106.74 1999.64 79.52 o 14 2 0 52016.90 49868.87 801.77 o 16 2 0 1274.44 1336.55 66.91 o 18 2 0 25283.77 24724.89 781.64 o 20 2 0 33.33 495.90 256.96 o 22 2 0 7495.92 7533.39 192.82 o 24 2 0 66207.02 66313.64 608.45 o 26 2 0 1091.40 1265.86 73.05 o 28 2 0 18614.98 18751.99 349.66 o 30 2 0 12672.18 12440.33 294.87 o 32 2 0 15151.75 15359.25 341.53 o 34 2 0 4.08 72.35 72.97 o 36 2 0 5250.64 5120.45 213.72 o 38 2 0 855.26 879.88 53.45 o 40 2 0 115.00 92.74 104.65 o 1 3 0 4131.75 4278.98 104.32 o 3 3 0 10587.41 9743.93 179.86 o 5 3 0 9587.61 8891.58 193.40 o 7 3 0 48397.59 46729.35 893.15 o 9 3 0 90708.59 85048.19 526.61 o 11 3 0 15828.17 14556.69 217.97 o 13 3 0 20020.55 19182.34 515.09 o 15 3 0 25164.10 25742.83 315.90 o 17 3 0 79548.61 76611.96 607.48 o 19 3 0 24878.19 23669.30 330.27 o 21 3 0 0.24 -28.38 46.48 o 23 3 0 846.83 1007.41 53.29 o 25 3 0 114.34 292.44 92.11 o 27 3 0 5667.67 6141.15 203.13 o 29 3 0 8377.52 7825.50 240.25 o 31 3 0 3107.01 3045.64 239.35 o 33 3 0 1580.84 1732.94 128.31 o 35 3 0 101.45 144.84 68.27 o 37 3 0 592.08 325.75 94.13 o 0 4 0 269214.13 240436.53 1449.79 o 2 4 0 2892.91 2707.49 101.03 o 4 4 0 880.00 850.69 46.58 o 6 4 0 4.48 20.71 36.72 o 8 4 0 21037.49 19627.02 274.64 o 10 4 0 3548.90 3585.97 201.58 o 12 4 0 402.76 360.76 49.53 o 14 4 0 10112.94 10103.81 331.88 o 16 4 0 1669.33 1779.04 132.07 o 18 4 0 11009.78 11467.19 249.11 o 20 4 0 194.28 201.37 30.40 o 22 4 0 0.82 24.98 54.21 o 24 4 0 26418.17 26077.69 788.74 o 26 4 0 22.28 8.01 49.73 o 28 4 0 16470.88 16578.29 496.33 o 30 4 0 12210.00 12326.40 539.37 o 32 4 0 7133.57 7363.25 312.08 o 34 4 0 311.98 353.50 46.69 o 1 5 0 833.25 705.41 38.17 o 3 5 0 3347.54 3346.29 233.89 o 5 5 0 3293.47 3075.76 132.18 o 7 5 0 11865.01 11502.05 354.12 o 9 5 0 26908.10 25863.63 657.15 o 11 5 0 10114.78 10312.23 324.80 o 13 5 0 7092.73 6352.67 272.32 o 15 5 0 6864.78 6870.76 208.63 o 17 5 0 24938.65 24034.29 391.77 o 19 5 0 14194.32 15086.40 321.29 o 21 5 0 173.39 243.47 61.35 o 23 5 0 827.74 954.17 53.34 o 25 5 0 233.57 342.74 37.57 o 27 5 0 2204.04 2465.11 131.24 o 29 5 0 7426.13 7438.52 271.33 o 0 6 0 60945.38 58267.25 874.90 o 2 6 0 1108.71 1404.67 71.64 o 4 6 0 106.16 190.96 73.57 o 6 6 0 8.99 36.34 51.37 o 8 6 0 2482.73 2183.26 102.79 o 10 6 0 771.68 690.45 40.09 o 12 6 0 440.36 637.83 42.65 o 14 6 0 9780.05 9645.21 334.98 o 16 6 0 57.29 106.44 100.62 o 18 6 0 2642.02 2396.73 125.15 o 20 6 0 1049.91 1708.81 98.24 o 22 6 0 804.48 838.89 52.04 o 1 7 0 133.05 -84.49 128.95 o 3 7 0 1236.90 983.14 111.09 o 5 7 0 1413.01 1582.61 81.39 o 7 7 0 2444.18 1761.71 112.48 o 9 7 0 7446.85 6132.38 234.03 o 11 7 0 5843.65 7636.07 261.02 o -40 0 1 57.89 -92.86 92.86 o -38 0 1 2420.37 2246.04 138.70 o -36 0 1 64027.90 61179.38 732.36 o -34 0 1 15184.47 14111.54 352.37 o -32 0 1 3737.03 4077.30 325.20 o -30 0 1 175.32 -6.19 110.12 o -28 0 1 33803.52 33610.73 457.20 o -26 0 1 2.55 24.19 68.27 o -24 0 1 15034.00 15862.98 286.61 o -22 0 1 26201.27 27253.99 1072.42 o -20 0 1 45455.21 48930.36 480.73 o -18 0 1 1434.55 1467.67 69.08 o -16 0 1 11806.86 11484.52 279.38 o -14 0 1 6823.28 8260.50 157.58 o -12 0 1 29544.17 31550.47 291.16 o -10 0 1 76360.36 82121.51 1097.51 o -8 0 1 158156.77 166711.58 3219.85 o -6 0 1 15239.40 16467.72 151.59 o -4 0 1 1631.00 2127.80 49.03 o -2 0 1 36693.29 40471.54 180.05 o 0 0 1 18354.70 18978.70 108.68 o 2 0 1 1218.17 1350.76 37.36 o 4 0 1 600.96 960.03 64.79 o 6 0 1 37552.65 40827.61 685.89 o 8 0 1 76981.75 77914.96 2341.30 o 10 0 1 4626.29 5653.60 394.53 o 12 0 1 146.47 449.96 22.84 o 14 0 1 10841.98 10804.62 251.03 o 16 0 1 28276.07 30517.63 567.46 o 18 0 1 253.78 424.09 25.77 o 20 0 1 50428.27 51715.85 490.97 o 22 0 1 17278.29 17817.22 294.14 o 24 0 1 1068.13 1402.11 88.19 o 26 0 1 7970.90 7718.48 366.78 o 28 0 1 37730.55 38108.20 1553.96 o 30 0 1 4793.45 4627.32 192.70 o 32 0 1 1662.04 1903.73 108.15 o 34 0 1 1432.46 1336.28 79.52 o 36 0 1 79.45 27.20 89.06 o 38 0 1 38689.35 35710.84 592.61 o 40 0 1 1754.96 1663.35 97.81 o -41 1 1 4684.29 4172.02 154.41 o -39 1 1 778.60 704.60 36.60 o -37 1 1 34305.48 32622.71 1010.72 o -35 1 1 703.44 758.33 69.83 o -33 1 1 4122.67 3895.53 151.56 o -31 1 1 690.52 698.26 30.62 o -29 1 1 19830.74 19440.28 384.96 o -27 1 1 40402.86 41104.98 553.78 o -25 1 1 1927.56 1954.93 86.08 o -23 1 1 1.44 39.90 30.52 o -21 1 1 2485.91 2633.42 80.90 o -19 1 1 112593.58 116031.26 3342.75 o -17 1 1 19014.74 20294.44 227.30 o -15 1 1 13318.32 14240.48 359.39 o -13 1 1 47631.80 49167.78 962.31 o -11 1 1 25.81 86.46 20.94 o -9 1 1 9422.75 9577.87 310.27 o -7 1 1 32489.37 32621.20 557.08 o -5 1 1 86191.74 85350.92 1255.18 o -3 1 1 1914.53 1738.59 57.11 o -1 1 1 3572.89 3545.93 62.17 o 1 1 1 5874.40 5380.62 84.59 o 3 1 1 39487.09 40061.93 653.35 o 5 1 1 33445.01 32810.52 518.85 o 7 1 1 4620.98 4300.52 113.92 o 9 1 1 66295.13 65195.34 1050.87 o 11 1 1 19310.79 17486.36 335.12 o 13 1 1 33.26 125.02 12.25 o 15 1 1 4631.87 4850.21 138.71 o 17 1 1 6693.73 6472.11 110.57 o 19 1 1 357.19 484.93 20.03 o 21 1 1 36854.21 37970.14 667.42 o 23 1 1 9815.22 10125.68 255.22 o 25 1 1 16611.10 16588.87 346.15 o 27 1 1 660.31 710.99 29.79 o 29 1 1 16458.45 16763.47 237.82 o 31 1 1 171.72 172.80 43.47 o 33 1 1 5691.51 5730.91 152.06 o 35 1 1 35907.03 35481.79 722.66 o 37 1 1 13895.87 12674.78 249.96 o 39 1 1 3951.76 3728.55 130.85 o 41 1 1 827.61 734.69 39.69 o -40 2 1 21.76 -16.53 110.40 o -38 2 1 1731.86 1721.97 99.00 o -36 2 1 31433.56 30144.56 1411.13 o -34 2 1 9802.66 9635.12 362.03 o -32 2 1 3919.00 3537.20 168.18 o -30 2 1 987.69 994.25 50.05 o -28 2 1 11647.44 12006.68 1148.97 o -26 2 1 617.86 594.02 38.86 o -24 2 1 11066.29 11470.90 480.55 o -22 2 1 63812.31 63928.18 3070.10 o -20 2 1 22668.93 22221.93 592.05 o -18 2 1 209.40 249.71 33.51 o -16 2 1 18554.80 18741.62 1281.69 o -14 2 1 4030.48 4648.93 347.18 o -12 2 1 18456.43 17593.81 971.21 o -10 2 1 38433.25 36008.68 853.75 o -8 2 1 60422.04 51910.80 1782.94 o -6 2 1 136.86 359.71 160.99 o -4 2 1 4948.09 5103.22 376.94 o -2 2 1 19638.75 17900.82 651.24 o 0 2 1 916.14 368.37 22.52 o 2 2 1 572.26 524.50 37.81 o 4 2 1 4316.21 4383.38 168.69 o 6 2 1 18162.49 16745.07 658.80 o 8 2 1 86040.12 83721.90 3128.06 o 10 2 1 170.62 321.99 139.69 o 12 2 1 953.45 1055.30 161.34 o 14 2 1 8586.05 7904.73 162.54 o 16 2 1 20382.33 19300.99 551.85 o 18 2 1 25.43 46.70 42.54 o 20 2 1 59595.17 58140.75 1510.39 o 22 2 1 12728.03 12661.67 255.43 o 24 2 1 5691.91 5608.86 181.57 o 26 2 1 3021.96 2848.72 140.66 o 28 2 1 38462.07 37897.75 1915.33 o 30 2 1 2784.75 2846.00 232.05 o 32 2 1 347.97 398.70 49.52 o 34 2 1 97.48 173.67 42.67 o 36 2 1 376.35 403.98 40.71 o 38 2 1 28269.11 26931.08 512.46 o 40 2 1 1256.04 1241.59 67.85 o -37 3 1 21745.78 21174.38 1065.04 o -35 3 1 1197.23 1050.74 83.09 o -33 3 1 1939.72 1934.34 109.29 o -31 3 1 25.88 56.67 66.32 o -29 3 1 13880.79 12797.02 637.18 o -27 3 1 24864.47 25246.63 1167.63 o -25 3 1 86.07 65.49 35.60 o -23 3 1 756.35 692.38 118.56 o -21 3 1 559.99 529.12 32.99 o -19 3 1 72429.20 70232.20 3354.63 o -17 3 1 9152.63 8644.03 672.51 o -15 3 1 6055.19 5454.07 148.38 o -13 3 1 22284.60 21721.46 809.21 o -11 3 1 10.97 182.34 109.25 o -9 3 1 4317.69 4498.76 537.76 o -7 3 1 13027.18 13072.25 721.97 o -5 3 1 40209.43 37265.75 447.57 o -3 3 1 918.25 741.82 41.34 o -1 3 1 276.13 540.87 28.78 o 1 3 1 5222.72 3914.42 103.49 o 3 3 1 20106.40 18961.54 581.31 o 5 3 1 22353.59 20872.10 243.67 o 7 3 1 1698.53 1412.87 106.90 o 9 3 1 36493.23 31917.21 406.79 o 11 3 1 32505.33 30091.05 389.93 o 13 3 1 8.46 30.16 35.65 o 15 3 1 601.80 672.06 49.89 o 17 3 1 904.88 1303.45 217.26 o 19 3 1 1262.68 1467.40 102.85 o 21 3 1 27343.97 26349.42 446.30 o 23 3 1 9365.93 8601.83 571.11 o 25 3 1 3203.79 3473.16 152.19 o 27 3 1 582.32 540.86 61.51 o 29 3 1 10469.42 9859.02 276.91 o 31 3 1 227.62 356.11 43.31 o 33 3 1 7807.19 7482.38 259.24 o 35 3 1 24265.35 24354.92 477.90 o 37 3 1 8743.41 8055.80 311.86 o -34 4 1 5082.35 5792.00 427.90 o -32 4 1 2883.30 2865.66 154.70 o -30 4 1 543.90 348.20 99.11 o -28 4 1 11124.12 11688.13 1116.87 o -26 4 1 459.91 484.81 65.53 o -24 4 1 3687.47 3550.82 260.21 o -22 4 1 15072.53 15692.41 986.81 o -20 4 1 11883.80 11090.90 679.40 o -18 4 1 0.09 47.06 38.19 o -16 4 1 2176.98 2563.89 186.27 o -14 4 1 1126.93 1088.98 72.74 o -12 4 1 3969.32 3660.06 128.10 o -10 4 1 9852.97 9919.31 577.26 o -8 4 1 66978.52 63744.64 2963.82 o -6 4 1 2738.32 2646.81 169.04 o -4 4 1 277.05 356.96 69.90 o -2 4 1 4151.22 4143.82 123.40 o 0 4 1 22262.66 20598.71 568.95 o 2 4 1 1427.59 1363.66 68.53 o 4 4 1 2581.85 2557.70 98.47 o 6 4 1 10899.78 10693.11 365.00 o 8 4 1 11167.78 11178.83 258.14 o 10 4 1 2709.92 2263.81 106.50 o 12 4 1 11.61 -31.17 43.79 o 14 4 1 3692.98 3748.50 134.99 o 16 4 1 14556.10 13439.38 261.80 o 18 4 1 834.32 703.75 39.62 o 20 4 1 17784.79 17510.22 320.09 o 22 4 1 10321.94 11021.56 833.78 o 24 4 1 5124.50 4998.60 185.33 o 26 4 1 990.48 993.20 76.74 o 28 4 1 13282.06 13702.72 329.91 o 30 4 1 1086.45 941.11 101.40 o 32 4 1 551.87 607.24 43.53 o 34 4 1 569.36 532.15 47.75 o -29 5 1 4554.29 4486.01 360.80 o -27 5 1 11649.28 11082.21 376.67 o -25 5 1 378.99 441.59 38.22 o -23 5 1 384.81 455.94 36.12 o -21 5 1 2017.03 2119.90 108.22 o -19 5 1 28447.13 27763.60 1650.61 o -17 5 1 9273.74 9654.51 245.32 o -15 5 1 3536.17 3486.61 147.71 o -13 5 1 5206.34 5078.98 249.67 o -11 5 1 20.15 30.38 43.97 o -9 5 1 16.31 43.34 37.93 o -7 5 1 1106.41 894.00 89.44 o -5 5 1 15663.03 15965.33 633.80 o -3 5 1 1373.22 1499.64 76.13 o -1 5 1 715.35 823.65 49.20 o 1 5 1 6819.26 7382.48 189.86 o 3 5 1 4820.03 4622.43 178.83 o 5 5 1 6049.44 5622.21 172.57 o 7 5 1 3027.80 3312.21 151.54 o 9 5 1 25354.97 25494.14 364.43 o 11 5 1 8555.69 7843.75 209.96 o 13 5 1 177.49 214.98 33.70 o 15 5 1 40.89 26.40 51.10 o 17 5 1 66.57 132.26 76.21 o 19 5 1 434.79 657.41 43.95 o 21 5 1 9866.77 10179.23 273.79 o 23 5 1 4785.71 5367.19 281.44 o 25 5 1 2139.22 2298.60 290.20 o 27 5 1 1216.36 1349.22 79.45 o 29 5 1 4185.13 3813.25 269.88 o -22 6 1 12618.32 13258.27 619.58 o -20 6 1 3902.08 3444.24 318.11 o -18 6 1 66.23 103.52 76.58 o -16 6 1 219.82 55.43 48.86 o -14 6 1 539.34 532.64 37.45 o -12 6 1 2587.31 2204.24 109.43 o -10 6 1 5823.42 5605.21 223.28 o -8 6 1 22401.69 24946.40 943.30 o -6 6 1 449.72 295.24 70.37 o -4 6 1 396.16 354.69 123.45 o -2 6 1 3750.92 3710.36 169.50 o 0 6 1 4970.91 6425.88 305.85 o 2 6 1 197.66 416.54 30.25 o 4 6 1 259.12 221.48 27.59 o 6 6 1 5776.07 6813.05 666.88 o 8 6 1 3981.07 3229.84 207.19 o 10 6 1 897.46 1175.72 70.09 o 12 6 1 487.41 473.05 33.94 o 14 6 1 2403.88 2549.69 219.67 o 16 6 1 6558.65 7318.85 516.69 o 18 6 1 443.03 680.79 99.50 o 20 6 1 11095.72 10585.75 299.05 o 22 6 1 4254.67 4059.05 284.68 o -11 7 1 17.15 129.75 60.28 o -9 7 1 17.59 313.19 35.90 o -7 7 1 81.42 65.48 62.44 o -5 7 1 6378.97 7277.30 282.31 o -3 7 1 375.69 608.69 41.85 o -1 7 1 321.32 1099.07 65.27 o 1 7 1 3047.16 4962.73 212.26 o 3 7 1 2802.27 2617.93 135.17 o 5 7 1 2284.76 2801.80 370.14 o 7 7 1 1568.71 2372.14 159.88 o 9 7 1 12842.61 16933.86 429.86 o -40 0 2 4694.26 4222.10 235.44 o -38 0 2 10467.32 10180.36 461.51 o -36 0 2 3570.55 3228.67 193.23 o -34 0 2 2301.72 1934.42 112.42 o -32 0 2 55.77 174.81 58.48 o -30 0 2 2385.75 2586.36 138.96 o -28 0 2 4173.94 4403.86 219.53 o -26 0 2 5384.83 5250.40 177.59 o -24 0 2 2374.27 2352.56 117.71 o -22 0 2 2082.18 2079.22 103.28 o -20 0 2 3407.65 3819.00 231.65 o -18 0 2 14816.19 15533.06 249.97 o -16 0 2 168512.41 170095.95 3380.56 o -14 0 2 16232.02 18082.20 238.99 o -12 0 2 6380.88 7185.40 192.71 o -10 0 2 1931.96 2579.36 80.23 o -8 0 2 197027.83 194775.30 2981.44 o -6 0 2 28167.19 28666.55 221.55 o -4 0 2 7406.28 7032.12 99.98 o -2 0 2 24888.43 23473.79 358.41 o 0 0 2 13449.79 12997.79 124.52 o 2 0 2 44095.36 43084.85 467.35 o 4 0 2 28523.07 29014.62 388.86 o 6 0 2 44084.93 45768.23 649.83 o 8 0 2 119692.06 120986.53 680.22 o 10 0 2 84379.49 86598.29 2687.79 o 12 0 2 2492.19 2416.40 92.24 o 14 0 2 8134.39 7184.35 304.83 o 16 0 2 141041.00 142228.92 4838.90 o 18 0 2 21998.11 22100.54 309.87 o 20 0 2 13331.03 13515.77 251.48 o 22 0 2 7534.93 7184.67 196.47 o 24 0 2 7668.14 7506.30 222.84 o 26 0 2 1137.45 1261.01 142.94 o 28 0 2 16164.70 15492.77 317.97 o 30 0 2 18272.43 18493.16 361.50 o 32 0 2 2891.25 2580.56 121.77 o 34 0 2 4067.90 3946.19 229.06 o 36 0 2 0.66 -24.12 52.15 o 38 0 2 95.94 280.83 89.71 o 40 0 2 275.30 212.66 121.59 o -39 1 2 185.74 189.99 38.11 o -37 1 2 1649.34 1731.80 86.13 o -35 1 2 4449.99 4453.01 143.61 o -33 1 2 1704.60 1702.63 67.44 o -31 1 2 209.01 345.86 41.08 o -29 1 2 10174.05 10852.85 199.51 o -27 1 2 46956.41 48551.17 734.52 o -25 1 2 23861.15 25239.31 550.26 o -23 1 2 20757.56 21954.87 241.04 o -21 1 2 14.95 86.91 30.93 o -19 1 2 290.30 300.16 21.08 o -17 1 2 27461.24 28457.88 259.71 o -15 1 2 70.13 87.74 25.59 o -13 1 2 28616.47 28804.10 738.63 o 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