data_2240459 _cell_angle_alpha 90.000 _cell_angle_beta 105.974 _cell_angle_gamma 90.000 _cell_length_a 11.5570 _cell_length_b 21.6630 _cell_length_c 11.5790 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.7275 _cod_data_source_file wm5126Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bd107a-mp in P21/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 471.25 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -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 2 0 0 97126.22 96180.39 929.68 o 4 0 0 8140.44 7617.48 510.72 o 6 0 0 38640.12 37140.17 485.76 o 8 0 0 26076.14 24951.05 962.05 o 10 0 0 6222.57 5582.52 507.93 o 12 0 0 888.88 861.80 292.31 o 14 0 0 807.39 782.72 360.88 o 1 1 0 11444.47 12456.91 660.17 o 2 1 0 1215.16 1048.99 532.69 o 3 1 0 336.34 173.60 382.74 o 4 1 0 4605.06 4659.60 355.92 o 5 1 0 5253.27 5593.78 293.24 o 6 1 0 35087.32 34980.32 461.18 o 7 1 0 12420.11 12416.35 373.65 o 8 1 0 4052.72 4294.94 229.22 o 9 1 0 5251.32 5186.14 194.67 o 10 1 0 76.73 22.54 219.17 o 11 1 0 4191.38 4079.33 217.71 o 12 1 0 5329.20 5440.56 231.60 o 13 1 0 3752.74 3479.50 218.87 o 14 1 0 3309.21 3371.56 199.19 o 15 1 0 1620.03 1152.98 449.50 o 0 2 0 234.95 664.48 917.38 o 1 2 0 68789.76 75586.86 655.35 o 2 2 0 39628.42 39014.17 623.05 o 3 2 0 15765.50 15497.74 435.50 o 4 2 0 10351.15 9862.86 359.07 o 5 2 0 49629.80 47484.93 624.95 o 6 2 0 1743.79 1703.39 280.20 o 7 2 0 29398.77 29799.66 409.80 o 8 2 0 36.04 -80.41 248.70 o 9 2 0 7023.69 6813.31 279.74 o 10 2 0 3459.04 4123.08 229.87 o 11 2 0 4094.19 4279.47 269.77 o 12 2 0 2302.96 2210.67 263.01 o 13 2 0 1363.06 1042.11 207.32 o 14 2 0 56.49 -18.48 269.04 o 15 2 0 55.31 285.51 320.62 o 1 3 0 14016.29 14535.52 472.30 o 2 3 0 2121.84 3256.96 500.96 o 3 3 0 1027.31 1073.76 324.31 o 4 3 0 2045.51 2330.45 297.32 o 5 3 0 387.32 562.85 304.22 o 6 3 0 11330.29 11151.29 260.75 o 7 3 0 649.55 269.63 253.98 o 8 3 0 17087.10 16532.79 238.08 o 9 3 0 2362.08 2028.11 230.41 o 10 3 0 10518.60 10669.33 238.14 o 11 3 0 5756.94 5511.57 218.74 o 12 3 0 6300.74 6776.65 211.01 o 13 3 0 355.19 -117.03 204.83 o 14 3 0 6098.40 6118.63 200.16 o 15 3 0 116.15 83.66 200.63 o 0 4 0 49754.34 54911.77 1555.05 o 1 4 0 65620.16 71103.81 574.67 o 2 4 0 44721.21 44598.52 453.25 o 3 4 0 698.19 598.91 370.68 o 4 4 0 22122.53 21300.54 342.68 o 5 4 0 7887.64 7803.22 282.46 o 6 4 0 24853.31 23915.23 363.19 o 7 4 0 14884.61 14778.46 324.48 o 8 4 0 20759.44 20732.73 255.50 o 9 4 0 10059.45 10490.40 364.23 o 10 4 0 3758.47 3992.67 307.41 o 11 4 0 343.83 120.36 210.58 o 12 4 0 590.01 683.19 210.83 o 13 4 0 706.44 807.21 214.39 o 14 4 0 335.44 121.12 234.00 o 15 4 0 6.31 99.27 195.35 o 1 5 0 8455.38 8247.19 422.52 o 2 5 0 8983.33 10429.54 375.23 o 3 5 0 5452.51 4498.15 304.21 o 4 5 0 3465.30 3442.12 294.83 o 5 5 0 14270.21 14174.48 406.78 o 6 5 0 143.26 -99.46 261.51 o 7 5 0 20077.26 19023.10 233.72 o 8 5 0 249.84 76.86 228.96 o 9 5 0 6256.94 6528.52 212.08 o 10 5 0 771.58 794.84 218.88 o 11 5 0 5815.13 5886.25 214.08 o 12 5 0 304.05 460.75 209.11 o 13 5 0 8737.97 8871.36 208.93 o 14 5 0 3.18 121.66 248.45 o 15 5 0 6148.23 5117.43 575.62 o 0 6 0 48106.35 49629.21 1003.03 o 1 6 0 53318.78 55455.45 433.26 o 2 6 0 42953.43 43090.21 383.77 o 3 6 0 16724.54 16125.52 305.69 o 4 6 0 35674.87 34530.81 660.88 o 5 6 0 2391.37 2016.20 289.61 o 6 6 0 15329.88 14818.62 294.38 o 7 6 0 20616.76 19808.47 536.95 o 8 6 0 6905.65 6828.40 239.14 o 9 6 0 7995.80 7824.49 212.83 o 10 6 0 6832.16 6800.09 238.11 o 11 6 0 29.08 356.90 211.53 o 12 6 0 1596.13 1889.34 191.14 o 13 6 0 634.62 673.84 206.55 o 14 6 0 10.82 -18.88 196.00 o 1 7 0 835.65 728.35 429.03 o 2 7 0 7247.96 7165.12 296.77 o 3 7 0 562.01 687.79 317.99 o 4 7 0 5848.58 5828.85 311.29 o 5 7 0 3611.12 3647.57 275.43 o 6 7 0 1420.10 1683.95 255.50 o 7 7 0 7671.10 7364.79 250.69 o 8 7 0 9747.09 9677.29 283.45 o 9 7 0 4992.71 4926.60 233.67 o 10 7 0 25727.78 26205.76 425.64 o 11 7 0 15.99 249.79 209.34 o 12 7 0 6293.82 6517.31 337.06 o 13 7 0 196.34 -203.33 203.33 o 14 7 0 3509.70 3106.93 311.80 o 0 8 0 8585.72 8282.75 498.12 o 1 8 0 46597.97 48232.02 442.22 o 2 8 0 18335.12 18521.32 289.90 o 3 8 0 44363.19 42504.65 422.54 o 4 8 0 22344.24 21261.71 310.34 o 5 8 0 19398.62 18964.14 257.39 o 6 8 0 2068.39 2218.02 332.28 o 7 8 0 12154.27 11230.67 256.83 o 8 8 0 748.07 592.55 208.18 o 9 8 0 14171.26 14371.80 334.77 o 10 8 0 166.55 304.96 209.92 o 11 8 0 2266.27 2327.81 204.65 o 12 8 0 878.97 1056.16 204.27 o 13 8 0 230.56 -89.92 207.38 o 14 8 0 975.31 794.25 236.65 o 1 9 0 700.06 541.08 341.93 o 2 9 0 37.40 110.66 278.26 o 3 9 0 10659.73 11473.18 295.31 o 4 9 0 23.71 -92.44 280.47 o 5 9 0 7189.34 7709.04 267.41 o 6 9 0 15470.61 14681.63 259.92 o 7 9 0 6506.95 7010.98 220.49 o 8 9 0 6430.68 6502.85 212.14 o 9 9 0 11960.30 11890.39 287.77 o 10 9 0 38.70 62.37 209.05 o 11 9 0 6308.00 6289.18 246.68 o 12 9 0 319.32 665.73 200.65 o 13 9 0 2579.90 2452.82 206.59 o 14 9 0 3104.17 3025.19 191.45 o 0 10 0 81102.52 87015.98 547.86 o 1 10 0 773.39 795.88 368.78 o 2 10 0 81833.95 80159.77 609.16 o 3 10 0 2511.38 3091.93 294.00 o 4 10 0 27131.58 26773.14 296.97 o 5 10 0 1373.38 1269.23 247.60 o 6 10 0 10707.78 10285.03 259.68 o 7 10 0 3990.39 3768.54 209.06 o 8 10 0 16378.60 16335.79 203.97 o 9 10 0 360.83 328.51 219.03 o 10 10 0 4317.23 4429.06 211.22 o 11 10 0 172.31 318.92 198.25 o 12 10 0 445.06 566.43 196.22 o 13 10 0 141.06 -67.48 386.81 o 14 10 0 410.71 207.73 393.43 o 1 11 0 7099.08 7525.93 308.81 o 2 11 0 3262.01 3596.26 255.97 o 3 11 0 1689.83 1635.76 242.78 o 4 11 0 2722.32 2818.11 189.86 o 5 11 0 1714.13 1768.03 216.34 o 6 11 0 947.88 973.24 282.68 o 7 11 0 1171.27 955.55 264.77 o 8 11 0 3707.47 3944.90 264.18 o 9 11 0 10191.03 10378.50 424.27 o 10 11 0 5033.89 4859.24 198.34 o 11 11 0 3397.97 3686.48 250.47 o 12 11 0 2466.08 2440.78 357.49 o 13 11 0 1254.02 1216.75 401.90 o 14 11 0 1965.25 1889.52 203.50 o 0 12 0 559.80 253.19 396.72 o 1 12 0 22949.21 25486.31 553.71 o 2 12 0 591.09 413.68 201.99 o 3 12 0 103099.52 104165.10 933.52 o 4 12 0 229.07 -16.27 218.54 o 5 12 0 39826.67 40512.70 617.54 o 6 12 0 402.29 61.86 255.71 o 7 12 0 5153.25 5191.15 206.87 o 8 12 0 2489.79 2794.93 281.85 o 9 12 0 10004.70 10258.85 528.97 o 10 12 0 493.83 426.49 239.95 o 11 12 0 6574.49 6721.10 239.34 o 12 12 0 65.62 -205.48 205.48 o 13 12 0 1024.48 855.27 185.12 o 1 13 0 14916.22 15417.48 303.49 o 2 13 0 17.20 113.14 230.84 o 3 13 0 15267.90 15469.60 242.38 o 4 13 0 4938.63 5236.28 244.23 o 5 13 0 151.65 135.67 211.43 o 6 13 0 5369.44 5395.57 203.76 o 7 13 0 121.57 416.38 195.06 o 8 13 0 4133.13 4143.40 197.57 o 9 13 0 4442.62 4305.41 224.52 o 10 13 0 6648.44 7245.90 220.04 o 11 13 0 2440.30 3026.25 373.18 o 12 13 0 2511.28 2395.47 237.63 o 13 13 0 331.16 270.85 193.65 o 0 14 0 14812.28 16142.36 359.99 o 1 14 0 14797.36 15131.53 296.53 o 2 14 0 27885.43 28883.75 265.58 o 3 14 0 4631.69 4849.53 236.92 o 4 14 0 30875.43 31007.32 328.41 o 5 14 0 2012.32 2002.96 206.12 o 6 14 0 8611.89 8284.26 193.11 o 7 14 0 10070.38 9728.09 200.76 o 8 14 0 7118.27 7189.78 200.57 o 9 14 0 4535.05 4429.73 211.78 o 10 14 0 3556.20 3859.35 291.76 o 11 14 0 441.69 104.15 278.88 o 12 14 0 1632.32 1443.37 201.21 o 13 14 0 216.15 759.55 199.01 o 1 15 0 247.46 -30.02 204.03 o 2 15 0 237.19 -161.41 206.79 o 3 15 0 3079.59 2960.69 209.49 o 4 15 0 171.59 -192.09 230.83 o 5 15 0 9462.52 10158.67 369.55 o 6 15 0 23.88 -175.55 214.64 o 7 15 0 6569.14 7304.81 421.81 o 8 15 0 586.25 730.97 191.49 o 9 15 0 6378.21 6285.44 252.15 o 10 15 0 3.01 126.33 263.92 o 11 15 0 4417.16 4542.96 244.37 o 12 15 0 985.47 878.12 197.03 o 13 15 0 5476.16 4581.89 983.35 o 0 16 0 8122.94 8153.89 338.90 o 1 16 0 18550.54 19212.11 228.79 o 2 16 0 19070.73 18680.97 250.58 o 3 16 0 16216.73 16371.43 301.68 o 4 16 0 20855.21 20820.58 256.87 o 5 16 0 17510.11 17764.34 231.50 o 6 16 0 4809.09 4919.81 197.37 o 7 16 0 3117.43 3465.40 208.89 o 8 16 0 2078.65 2147.88 185.09 o 9 16 0 1512.76 2083.25 292.17 o 10 16 0 1043.35 1072.97 236.84 o 11 16 0 2012.81 2089.40 266.14 o 12 16 0 976.16 678.02 202.10 o 1 17 0 911.87 928.91 184.44 o 2 17 0 7611.40 7958.18 335.37 o 3 17 0 641.58 451.93 192.40 o 4 17 0 738.75 843.78 217.03 o 5 17 0 1783.69 1726.92 249.62 o 6 17 0 783.55 660.89 212.90 o 7 17 0 25.37 146.67 190.45 o 8 17 0 5404.93 5349.95 192.48 o 9 17 0 12.25 -144.43 203.55 o 10 17 0 11379.33 11245.63 211.69 o 11 17 0 205.98 315.07 255.25 o 12 17 0 5144.34 4859.27 210.56 o 0 18 0 123.84 -437.00 437.00 o 1 18 0 19473.25 20308.07 200.23 o 2 18 0 2750.95 3093.78 197.67 o 3 18 0 12594.34 12801.50 231.32 o 4 18 0 14832.00 15377.33 207.97 o 5 18 0 12215.20 12104.09 524.57 o 6 18 0 4894.72 5125.00 206.11 o 7 18 0 7983.52 7767.83 192.08 o 8 18 0 39.15 236.14 204.98 o 9 18 0 3242.61 3089.21 179.06 o 10 18 0 1677.01 1785.64 190.24 o 11 18 0 842.45 765.23 192.31 o 12 18 0 946.90 1038.88 238.92 o 1 19 0 1010.94 1325.08 214.03 o 2 19 0 3613.94 3053.25 215.75 o 3 19 0 1507.53 1776.01 212.86 o 4 19 0 2680.27 2789.63 307.88 o 5 19 0 4294.66 4356.69 172.03 o 6 19 0 2951.32 2748.41 184.61 o 7 19 0 6535.57 6697.03 206.04 o 8 19 0 347.09 602.93 194.11 o 9 19 0 2611.48 2791.30 195.58 o 10 19 0 186.10 48.24 197.87 o 11 19 0 4907.38 4522.73 487.67 o 0 20 0 19438.48 20932.36 521.16 o 1 20 0 3052.03 3029.61 365.09 o 2 20 0 10300.17 10980.99 198.26 o 3 20 0 45.00 202.58 184.42 o 4 20 0 12619.35 12642.17 195.01 o 5 20 0 1986.20 1648.52 171.83 o 6 20 0 20407.15 20773.85 261.23 o 7 20 0 1214.30 1642.80 177.07 o 8 20 0 4892.95 4906.06 190.68 o 9 20 0 472.52 323.17 196.75 o 10 20 0 843.47 498.91 170.84 o 11 20 0 52.99 276.70 199.48 o 1 21 0 274.56 396.03 324.17 o 2 21 0 105.73 410.11 183.93 o 3 21 0 1703.54 1628.93 260.24 o 4 21 0 377.06 414.73 166.13 o 5 21 0 490.46 623.81 200.27 o 6 21 0 2362.07 2600.24 246.36 o 7 21 0 53.49 -115.90 175.42 o 8 21 0 2515.67 2154.89 178.25 o 9 21 0 1072.43 1190.43 369.37 o 10 21 0 1778.69 1834.13 249.94 o 0 22 0 36.88 -97.03 283.42 o 1 22 0 11459.37 11387.46 376.13 o 2 22 0 509.94 388.83 182.66 o 3 22 0 19664.75 19667.17 197.57 o 4 22 0 174.73 389.38 191.20 o 5 22 0 16915.52 17019.70 211.83 o 6 22 0 37.37 -101.70 260.72 o 7 22 0 5206.24 5380.32 340.46 o 8 22 0 22.88 282.23 194.15 o 9 22 0 542.54 839.11 358.73 o 10 22 0 21.21 -187.26 187.26 o 1 23 0 14.79 -84.34 180.35 o 2 23 0 142.69 61.44 371.11 o 3 23 0 1644.85 1423.67 387.66 o 4 23 0 2099.20 1831.78 183.46 o 5 23 0 773.32 1140.95 235.52 o 6 23 0 3662.69 3813.83 177.10 o 7 23 0 287.42 580.07 180.56 o 8 23 0 1647.22 1624.41 223.67 o 9 23 0 577.99 578.69 294.53 o 0 24 0 24442.98 24875.22 790.88 o 1 24 0 2836.18 2613.64 418.40 o 2 24 0 10535.59 10987.24 363.24 o 3 24 0 222.63 164.68 174.31 o 4 24 0 6170.96 6951.56 298.57 o 5 24 0 1984.01 2339.57 215.81 o 6 24 0 6532.33 6440.98 190.94 o 7 24 0 188.89 -86.58 198.74 o 8 24 0 3150.81 3485.90 172.25 o 1 25 0 960.13 1032.75 279.49 o 2 25 0 1935.21 2382.41 202.78 o 3 25 0 744.63 735.01 186.39 o 4 25 0 1615.80 1610.19 158.85 o 5 25 0 2522.06 3000.31 278.73 o 6 25 0 1438.28 1281.96 159.09 o 7 25 0 3816.54 3891.46 195.62 o 8 25 0 85.70 -248.56 248.56 o 0 26 0 793.47 1230.92 341.30 o 1 26 0 7812.60 7607.12 219.29 o 2 26 0 2768.05 2803.87 196.78 o 3 26 0 7915.84 7829.25 422.96 o 4 26 0 8384.40 8598.14 310.71 o 5 26 0 5260.19 5092.76 206.33 o 6 26 0 4059.73 3571.58 192.09 o 7 26 0 4655.96 4362.48 412.18 o 1 27 0 204.59 798.31 207.64 o 2 27 0 1462.16 1154.76 258.41 o 3 27 0 0.68 -257.03 283.30 o 4 27 0 959.44 253.11 346.54 o 5 27 0 164.70 172.25 385.31 o 6 27 0 801.35 706.59 242.53 o 0 28 0 2337.73 1604.18 220.33 o 1 28 0 6035.92 5742.26 292.50 o 2 28 0 4521.35 4781.61 186.56 o 3 28 0 3801.55 3841.64 246.01 o 4 28 0 2267.99 2168.19 201.70 o 5 28 0 4965.06 3688.45 310.31 o 1 29 0 223.97 153.86 169.20 o 2 29 0 698.87 462.04 392.38 o 3 29 0 96.55 375.90 176.16 o -14 0 1 8057.17 8041.69 321.77 o -12 0 1 12954.62 12910.85 572.12 o -10 0 1 12638.05 12641.66 330.76 o -8 0 1 34789.95 33136.71 747.70 o -6 0 1 52862.45 52322.73 491.08 o -4 0 1 22391.74 22653.82 558.64 o -2 0 1 222076.84 250581.17 8290.06 o 0 0 1 101874.34 108763.88 1968.72 o 2 0 1 1528.80 1010.53 580.53 o 4 0 1 18161.25 17033.42 508.71 o 6 0 1 3208.33 2721.55 383.18 o 8 0 1 114.09 -281.14 281.14 o 10 0 1 172.07 671.47 303.41 o 12 0 1 879.80 299.28 289.33 o 14 0 1 94.02 -234.82 283.68 o -15 1 1 914.33 533.03 339.37 o -14 1 1 548.73 648.12 217.63 o -13 1 1 3020.85 2690.66 212.05 o -12 1 1 32.72 16.32 208.14 o -11 1 1 689.73 376.96 213.75 o -10 1 1 11.52 -182.03 230.48 o -9 1 1 79.17 28.05 232.30 o -8 1 1 2737.38 3119.75 258.23 o -7 1 1 1482.91 1021.02 262.62 o -6 1 1 6194.87 6243.57 304.27 o -5 1 1 468.01 462.83 298.26 o -4 1 1 5762.31 5454.46 383.08 o -3 1 1 1914.88 1821.24 448.48 o -2 1 1 1241.07 1284.16 594.54 o -1 1 1 36207.86 39949.60 832.11 o 0 1 1 3333.30 4140.10 526.85 o 1 1 1 56846.68 62826.96 1194.40 o 2 1 1 29991.21 28829.67 407.71 o 3 1 1 6887.38 6850.52 394.06 o 4 1 1 20434.36 19747.21 331.92 o 5 1 1 26014.71 25557.38 388.37 o 6 1 1 8650.93 8910.68 280.53 o 7 1 1 27427.82 26223.66 239.01 o 8 1 1 2283.59 2369.59 238.54 o 9 1 1 11478.08 11896.15 238.88 o 10 1 1 8283.95 8541.15 302.66 o 11 1 1 8883.98 8678.92 222.34 o 12 1 1 8072.08 8325.20 278.06 o 13 1 1 853.51 927.24 205.02 o 14 1 1 740.95 820.91 197.03 o -15 2 1 5487.63 5762.33 216.20 o -14 2 1 1597.64 1559.37 218.44 o -13 2 1 11859.73 12419.30 219.19 o -12 2 1 2344.26 2347.18 206.68 o -11 2 1 3754.66 3774.85 227.77 o -10 2 1 52.21 -223.67 223.67 o -9 2 1 13059.24 13285.63 242.33 o -8 2 1 7354.38 7692.93 269.77 o -7 2 1 111910.01 111712.30 1260.15 o -6 2 1 11576.18 10518.99 300.17 o -5 2 1 44048.54 42949.52 382.31 o -4 2 1 201.97 -16.68 355.55 o -3 2 1 6482.91 5709.56 438.09 o -2 2 1 3259.63 3432.79 544.30 o -1 2 1 47359.75 49582.58 588.82 o 0 2 1 19113.98 20413.73 572.01 o 1 2 1 93462.80 98565.25 1214.98 o 2 2 1 32543.65 35050.50 461.37 o 3 2 1 8679.92 7756.76 397.46 o 4 2 1 2143.07 2132.13 337.47 o 5 2 1 131.09 142.37 303.52 o 6 2 1 3258.71 3109.33 271.79 o 7 2 1 248.49 228.38 190.68 o 8 2 1 126.55 -176.74 274.73 o 9 2 1 16.96 -79.54 227.50 o 10 2 1 1247.20 1080.11 218.45 o 11 2 1 224.89 -103.07 195.86 o 12 2 1 279.53 222.48 208.81 o 13 2 1 1760.22 2154.42 232.84 o 14 2 1 148.78 170.30 250.02 o -15 3 1 6.39 118.30 202.39 o -14 3 1 4106.31 4408.30 213.47 o -13 3 1 1953.21 1802.30 211.53 o -12 3 1 3215.59 3134.59 211.28 o -11 3 1 3544.01 3189.21 225.61 o -10 3 1 124.22 194.64 224.97 o -9 3 1 2598.07 2325.64 244.22 o -8 3 1 3631.19 3622.26 249.42 o -7 3 1 154.50 387.53 276.16 o -6 3 1 2219.97 2246.56 284.24 o -5 3 1 10184.82 9763.16 309.14 o -4 3 1 279.17 204.94 349.89 o -3 3 1 3442.05 4394.00 429.82 o -2 3 1 21919.74 23703.56 545.73 o -1 3 1 49280.43 54690.82 610.74 o 0 3 1 55875.84 64249.74 621.24 o 1 3 1 35760.27 36433.95 627.76 o 2 3 1 38030.33 37952.43 477.21 o 3 3 1 7962.76 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