data_2241200 _cell_angle_alpha 90.000 _cell_angle_beta 95.094 _cell_angle_gamma 90.000 _cell_length_a 10.6200 _cell_length_b 11.6901 _cell_length_c 23.8782 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file wm5215Isup2.hkl _cod_data_source_block I _shelx_title ' mh31 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 516.88 _shelx_f_squared_multiplier 1.000 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 123031.37 135604.77 710.95 o 2 0 0 7042.46 7156.37 141.19 o 3 0 0 3428.13 3411.14 214.21 o 4 0 0 8986.80 8587.57 216.23 o 5 0 0 59325.39 61859.66 674.67 o 6 0 0 55704.69 53865.34 622.11 o 7 0 0 11356.70 11201.32 473.09 o 8 0 0 2938.76 3283.26 336.21 o 9 0 0 31207.43 28642.15 835.69 o 10 0 0 34553.93 32405.01 966.95 o 11 0 0 10622.59 10029.11 667.65 o 12 0 0 55.09 128.67 215.20 o 13 0 0 681.41 485.33 287.00 o 1 1 0 23608.04 25986.87 167.16 o 2 1 0 7833.20 7511.23 113.40 o 3 1 0 22387.59 23518.75 238.89 o 4 1 0 24797.96 24937.56 263.06 o 5 1 0 2505.63 2732.87 111.56 o 6 1 0 21097.03 20678.71 280.72 o 7 1 0 12762.56 12050.92 345.70 o 8 1 0 2884.35 3357.45 236.34 o 9 1 0 2193.63 2130.43 226.51 o 10 1 0 52.56 8.85 106.55 o 11 1 0 4646.94 4991.13 347.19 o 12 1 0 4667.72 4746.30 403.57 o 13 1 0 1483.52 1863.53 398.82 o 0 2 0 729.15 934.74 64.64 o 1 2 0 1725.20 2004.69 79.03 o 2 2 0 47638.43 53808.79 335.67 o 3 2 0 21181.25 23564.96 402.74 o 4 2 0 5530.28 5645.41 143.61 o 5 2 0 61.53 40.18 44.73 o 6 2 0 3733.17 3905.13 151.00 o 7 2 0 16337.01 16795.12 405.41 o 8 2 0 205.60 170.25 86.59 o 9 2 0 3750.04 3533.22 257.70 o 10 2 0 101.53 125.42 120.98 o 11 2 0 5.06 29.07 129.58 o 12 2 0 58.35 157.49 160.88 o 13 2 0 92.99 141.35 226.52 o 1 3 0 3293.92 3618.17 115.83 o 2 3 0 6219.12 5947.94 123.73 o 3 3 0 40598.82 41668.04 386.47 o 4 3 0 14503.86 14315.81 229.96 o 5 3 0 2763.39 2552.89 128.06 o 6 3 0 9080.21 9157.57 222.95 o 7 3 0 3390.54 3491.51 223.09 o 8 3 0 1950.15 2025.45 190.45 o 9 3 0 29.22 -62.05 101.69 o 10 3 0 102.30 127.68 127.19 o 11 3 0 186.13 177.64 166.93 o 12 3 0 3269.96 3576.71 419.27 o 13 3 0 3139.86 3490.95 433.95 o 0 4 0 52802.33 54393.82 536.20 o 1 4 0 3594.71 3421.40 135.97 o 2 4 0 1070.89 1006.00 89.73 o 3 4 0 9698.27 10019.24 260.68 o 4 4 0 13383.27 12586.00 228.39 o 5 4 0 26878.65 27937.23 364.44 o 6 4 0 11711.20 11701.24 381.93 o 7 4 0 1799.28 1871.23 171.10 o 8 4 0 1640.44 1915.27 214.60 o 9 4 0 4049.40 4108.05 391.48 o 10 4 0 1453.38 2027.75 461.91 o 11 4 0 1891.70 2206.66 309.43 o 12 4 0 2.11 -40.50 177.24 o 13 4 0 1829.70 2266.60 408.98 o 1 5 0 46085.01 46868.24 469.83 o 2 5 0 56472.81 58004.25 544.57 o 3 5 0 17649.29 17258.78 255.45 o 4 5 0 2574.57 2545.08 132.31 o 5 5 0 160.99 196.58 58.55 o 6 5 0 1091.74 1341.93 114.25 o 7 5 0 24141.17 23261.46 695.99 o 8 5 0 31021.79 30465.13 940.15 o 9 5 0 1903.62 1812.75 275.42 o 10 5 0 2121.93 2145.68 302.13 o 11 5 0 6003.25 6035.83 718.72 o 12 5 0 4274.10 4251.05 538.58 o 0 6 0 2323.13 2033.89 153.34 o 1 6 0 6997.43 7049.83 161.75 o 2 6 0 19302.55 18832.76 338.46 o 3 6 0 1558.42 1568.43 130.50 o 4 6 0 20783.05 20228.32 378.48 o 5 6 0 21331.17 20428.66 391.08 o 6 6 0 7327.79 7059.82 313.17 o 7 6 0 1166.50 1141.42 283.72 o 8 6 0 135.03 351.48 164.79 o 9 6 0 163.13 62.47 149.44 o 10 6 0 459.94 248.11 166.86 o 11 6 0 1546.79 1884.48 348.73 o 12 6 0 385.07 1143.27 248.18 o 1 7 0 19296.05 19126.69 353.32 o 2 7 0 14917.26 14450.74 322.41 o 3 7 0 8857.63 8466.32 291.50 o 4 7 0 7072.78 7465.45 276.68 o 5 7 0 1865.43 1848.08 176.65 o 6 7 0 2448.78 2474.90 209.06 o 7 7 0 8382.72 7986.58 510.35 o 8 7 0 9773.58 10053.59 600.22 o 9 7 0 2940.48 2474.12 331.74 o 10 7 0 36.76 0.39 162.75 o 11 7 0 1011.27 1192.68 277.70 o 0 8 0 21732.85 19432.56 616.25 o 1 8 0 29801.16 28668.55 532.95 o 2 8 0 17164.61 15901.58 355.51 o 3 8 0 24.46 -29.96 77.37 o 4 8 0 18911.18 18290.14 463.92 o 5 8 0 43131.96 41310.35 703.31 o 6 8 0 10143.58 10442.48 422.67 o 7 8 0 1313.29 1240.77 198.50 o 8 8 0 2907.83 3000.54 347.97 o 9 8 0 2589.89 2212.04 333.38 o 10 8 0 6386.28 6070.80 532.70 o 11 8 0 8461.55 8404.09 663.19 o 1 9 0 6146.41 5771.33 302.37 o 2 9 0 12305.30 12264.45 393.92 o 3 9 0 5885.22 6340.93 331.68 o 4 9 0 1087.52 914.11 151.77 o 5 9 0 28.00 -43.94 133.67 o 6 9 0 2164.02 2485.83 234.51 o 7 9 0 3711.21 4026.60 440.32 o 8 9 0 2963.85 2779.14 358.53 o 9 9 0 1305.22 873.73 258.67 o 10 9 0 36.01 339.64 203.35 o 0 10 0 11725.85 11849.68 822.10 o 1 10 0 4519.34 4322.62 287.91 o 2 10 0 461.11 483.43 150.70 o 3 10 0 34.05 58.02 106.00 o 4 10 0 367.02 321.06 149.30 o 5 10 0 245.48 250.10 118.86 o 6 10 0 73.29 -88.11 111.04 o 7 10 0 647.54 845.16 231.09 o 8 10 0 289.07 144.12 160.62 o 9 10 0 2807.91 2594.19 376.23 o 10 10 0 789.79 776.67 247.00 o 1 11 0 2041.90 2311.50 262.76 o 2 11 0 671.61 405.87 146.22 o 3 11 0 195.90 228.27 149.89 o 4 11 0 883.22 849.34 209.74 o 5 11 0 578.21 507.14 169.07 o 6 11 0 288.50 250.68 164.73 o 7 11 0 56.68 284.10 217.50 o 8 11 0 424.97 34.81 184.76 o 9 11 0 65.96 -283.57 282.70 o 0 12 0 10098.76 8668.71 1580.69 o 1 12 0 1720.77 2203.07 505.73 o 2 12 0 373.92 625.55 178.45 o 3 12 0 2155.38 2268.12 285.79 o 4 12 0 3407.17 3467.63 338.38 o 5 12 0 6346.41 6212.76 450.73 o 6 12 0 5464.50 5299.80 495.40 o 7 12 0 246.61 386.74 226.68 o 8 12 0 979.38 1022.23 327.87 o 1 13 0 2174.20 2648.37 362.63 o 2 13 0 10982.55 11049.99 689.59 o 3 13 0 21567.14 22379.12 882.70 o 4 13 0 8932.01 8944.80 552.31 o 5 13 0 94.53 320.81 170.34 o 6 13 0 6777.13 6926.45 511.17 o 0 14 0 3239.17 3236.06 595.77 o 1 14 0 1553.09 1235.04 274.76 o 2 14 0 102.86 538.33 186.30 o 3 14 0 419.00 442.56 225.05 o 4 14 0 1248.56 1364.37 260.90 o -13 1 1 85.22 -108.24 152.56 o -12 1 1 291.95 55.32 152.88 o -11 1 1 95.66 126.22 119.27 o -10 1 1 2011.98 1987.06 218.57 o -9 1 1 7660.90 7202.35 358.68 o -8 1 1 9577.48 9942.38 367.16 o -7 1 1 84.74 143.30 76.03 o -6 1 1 14660.07 14509.28 209.52 o -5 1 1 11651.37 11494.43 179.73 o -4 1 1 2735.51 2554.05 88.27 o -3 1 1 12644.09 13385.96 190.60 o -2 1 1 123.80 152.39 30.52 o -1 1 1 1250.49 1353.56 46.25 o 0 1 1 28559.05 32048.38 171.69 o 1 1 1 62204.08 69243.45 390.08 o 2 1 1 36310.84 37401.85 257.64 o 3 1 1 13499.30 14165.09 204.08 o 4 1 1 7603.76 7897.56 175.04 o 5 1 1 9387.66 9695.38 195.05 o 6 1 1 12421.30 12345.97 232.85 o 7 1 1 15632.53 14479.79 367.35 o 8 1 1 1041.23 1173.83 144.51 o 9 1 1 7151.44 7652.14 370.23 o 10 1 1 9913.52 11002.77 457.32 o 11 1 1 2753.55 2654.59 289.86 o 12 1 1 238.01 454.08 161.62 o 13 1 1 70.61 74.80 222.72 o -13 2 1 61.79 -26.64 192.79 o -12 2 1 5471.83 6022.89 456.39 o -11 2 1 10861.86 11681.50 664.88 o -10 2 1 4668.74 4960.73 319.88 o -9 2 1 959.61 981.24 144.84 o -8 2 1 99.98 96.61 84.85 o -7 2 1 10620.96 10414.65 334.56 o -6 2 1 60053.38 60491.76 488.97 o -5 2 1 81769.03 80568.87 673.96 o -4 2 1 17201.12 17217.11 231.22 o -3 2 1 3653.08 3620.91 111.91 o -2 2 1 35248.13 36695.34 279.91 o -1 2 1 53689.52 56304.34 327.76 o 0 2 1 41093.61 43362.39 275.47 o 1 2 1 2954.36 2772.50 86.09 o 2 2 1 1593.88 1839.47 75.86 o 3 2 1 25314.46 25844.67 264.52 o 4 2 1 85323.31 86656.06 540.41 o 5 2 1 20980.82 19851.33 284.85 o 6 2 1 76.04 39.13 48.13 o 7 2 1 11907.55 11330.03 337.66 o 8 2 1 14104.42 13614.63 460.50 o 9 2 1 14479.28 13863.38 441.79 o 10 2 1 14942.67 14735.05 575.73 o 11 2 1 967.93 659.40 177.96 o 12 2 1 1341.82 1132.92 213.37 o 13 2 1 5999.78 6520.62 561.90 o -13 3 1 6334.59 6865.68 593.58 o -12 3 1 6805.65 7343.03 982.08 o -11 3 1 887.09 920.68 233.64 o -10 3 1 3761.09 3705.37 321.84 o -9 3 1 11152.39 11068.04 419.76 o -8 3 1 17421.54 17374.01 446.18 o -7 3 1 22731.65 23221.87 482.34 o -6 3 1 19676.05 19099.21 301.44 o -5 3 1 9326.16 9039.18 340.89 o -4 3 1 77520.38 80739.62 545.68 o -3 3 1 75436.75 81321.77 509.69 o -2 3 1 43640.82 46290.27 353.77 o -1 3 1 35858.72 39040.65 296.30 o 0 3 1 24378.77 26031.62 281.60 o 1 3 1 14338.17 14195.98 205.15 o 2 3 1 103193.33 111229.12 633.15 o 3 3 1 65738.17 68534.75 566.07 o 4 3 1 7839.80 7881.79 175.88 o 5 3 1 9893.17 9430.58 207.54 o 6 3 1 18263.67 17560.15 377.08 o 7 3 1 21636.93 21259.52 452.47 o 8 3 1 11654.48 11985.35 388.28 o 9 3 1 4609.37 4711.77 342.58 o 10 3 1 330.29 317.51 136.17 o 11 3 1 6649.17 7197.33 551.98 o 12 3 1 4683.67 4803.91 494.90 o 13 3 1 1669.40 1110.53 299.79 o -13 4 1 24.23 38.43 221.00 o -12 4 1 590.87 661.74 243.47 o -11 4 1 44.94 121.02 207.10 o -10 4 1 1215.70 1292.59 276.48 o -9 4 1 11.33 -102.21 113.73 o -8 4 1 1896.99 1981.06 196.06 o -7 4 1 7269.94 7551.72 319.71 o -6 4 1 337.71 327.43 69.65 o -5 4 1 3597.54 3442.96 155.21 o -4 4 1 1062.52 963.65 84.85 o -3 4 1 3842.74 3877.61 133.55 o -2 4 1 6442.21 6970.32 198.32 o -1 4 1 14622.35 15271.12 202.69 o 0 4 1 5474.29 5610.55 129.96 o 1 4 1 16113.41 16772.02 252.97 o 2 4 1 25631.87 27345.89 339.73 o 3 4 1 83.76 107.73 44.48 o 4 4 1 963.16 973.87 83.63 o 5 4 1 2303.19 2535.89 136.34 o 6 4 1 441.73 447.91 75.75 o 7 4 1 827.45 960.07 134.46 o 8 4 1 5263.29 5094.61 333.26 o 9 4 1 2881.33 2908.94 332.71 o 10 4 1 66.51 -139.41 137.48 o 11 4 1 2813.24 3311.97 378.70 o 12 4 1 370.75 894.88 244.34 o -12 5 1 1664.20 1360.09 282.65 o -11 5 1 408.64 927.74 236.03 o -10 5 1 102.48 287.60 165.80 o -9 5 1 8117.97 8303.84 550.69 o -8 5 1 11656.79 12197.23 870.21 o -7 5 1 5235.54 5602.48 337.92 o -6 5 1 672.41 950.94 99.41 o -5 5 1 325.75 340.81 68.97 o -4 5 1 8974.20 9126.15 212.80 o -3 5 1 30123.47 30258.52 331.93 o -2 5 1 11758.97 10519.00 255.40 o -1 5 1 1234.50 1093.18 78.10 o 0 5 1 179.83 329.76 49.06 o 1 5 1 14479.13 13795.32 256.03 o 2 5 1 35992.96 36211.17 427.95 o 3 5 1 7207.24 6920.73 213.14 o 4 5 1 276.67 256.94 82.84 o 5 5 1 28.78 -4.95 58.20 o 6 5 1 3125.03 3092.47 185.51 o 7 5 1 13532.78 13147.43 458.76 o 8 5 1 8028.61 8244.28 513.27 o 9 5 1 30.15 -34.71 134.58 o 10 5 1 648.26 428.22 196.61 o 11 5 1 1087.86 933.85 337.49 o 12 5 1 1995.04 1837.06 373.96 o -12 6 1 1291.77 1173.16 274.76 o -11 6 1 2677.10 2778.22 362.09 o -10 6 1 5427.21 5497.74 490.44 o -9 6 1 5225.13 4952.20 527.10 o -8 6 1 6359.67 6161.78 568.26 o -7 6 1 27607.68 27860.42 779.44 o -6 6 1 13702.97 14070.33 347.51 o -5 6 1 2834.87 3183.84 193.41 o -4 6 1 465.17 302.92 81.28 o -3 6 1 19.46 -29.01 51.18 o -2 6 1 29421.74 30129.68 426.42 o -1 6 1 49974.11 49929.15 441.92 o 0 6 1 23704.41 23467.39 301.41 o 1 6 1 37.76 102.15 53.10 o 2 6 1 17270.43 16701.33 319.35 o 3 6 1 25091.22 24259.47 394.44 o 4 6 1 3750.61 3804.50 198.20 o 5 6 1 3472.34 3745.76 235.60 o 6 6 1 2168.97 2414.57 198.20 o 7 6 1 956.54 1172.35 204.68 o 8 6 1 24682.41 23736.47 762.91 o 9 6 1 19123.31 18873.39 825.56 o 10 6 1 635.32 932.39 249.77 o 11 6 1 236.84 161.91 198.78 o 12 6 1 983.63 273.51 564.13 o -11 7 1 653.56 661.59 278.28 o -10 7 1 1638.48 1851.63 307.31 o -9 7 1 4634.55 4904.60 597.04 o -8 7 1 2656.00 2197.34 297.72 o -7 7 1 1050.09 979.50 206.97 o -6 7 1 633.27 765.36 135.65 o -5 7 1 7208.09 7416.54 330.47 o -4 7 1 29841.24 28388.12 474.12 o -3 7 1 19446.78 18754.65 374.55 o -2 7 1 9.48 -60.15 55.72 o -1 7 1 6766.70 7112.32 238.22 o 0 7 1 12331.10 12808.78 240.50 o 1 7 1 5124.98 5093.75 213.80 o 2 7 1 25695.23 25966.74 424.24 o 3 7 1 9047.12 8946.76 279.19 o 4 7 1 6802.32 6286.03 303.05 o 5 7 1 25728.97 26117.66 756.69 o 6 7 1 12497.14 12320.37 419.58 o 7 7 1 4871.97 4946.26 340.57 o 8 7 1 383.12 606.87 182.06 o 9 7 1 945.43 964.71 220.20 o 10 7 1 2649.93 2378.09 344.22 o 11 7 1 5068.93 5575.30 524.94 o -11 8 1 1046.00 1228.56 341.91 o -10 8 1 1094.54 734.28 299.67 o -9 8 1 1006.26 1250.35 273.87 o -8 8 1 39.54 -153.37 142.64 o -7 8 1 1728.10 1505.57 249.36 o -6 8 1 1593.45 1608.01 184.21 o -5 8 1 8939.59 8779.31 372.70 o -4 8 1 4831.16 4929.71 288.41 o -3 8 1 516.85 406.63 92.69 o -2 8 1 2188.84 2241.49 170.78 o -1 8 1 4980.97 5076.26 228.44 o 0 8 1 2707.18 2966.99 211.30 o 1 8 1 11264.47 11583.93 308.55 o 2 8 1 2243.71 2143.14 222.35 o 3 8 1 2514.20 2240.30 224.97 o 4 8 1 6423.80 6622.27 414.83 o 5 8 1 550.16 633.37 141.78 o 6 8 1 66.80 204.01 104.96 o 7 8 1 57.77 26.52 105.25 o 8 8 1 1729.22 1911.11 283.99 o 9 8 1 1407.83 1017.63 259.58 o 10 8 1 1139.07 1022.86 365.41 o 11 8 1 893.05 1016.12 269.41 o -10 9 1 2157.24 2208.11 363.74 o -9 9 1 379.09 607.76 202.39 o -8 9 1 1333.49 980.57 238.04 o -7 9 1 202.55 241.48 161.67 o -6 9 1 1935.03 1944.01 212.88 o -5 9 1 3131.29 3068.35 251.44 o -4 9 1 9864.02 9673.99 401.61 o -3 9 1 140.96 -66.16 82.14 o -2 9 1 1853.33 2025.18 229.87 o -1 9 1 1648.33 1610.32 170.59 o 0 9 1 812.76 804.24 136.66 o 1 9 1 216.56 211.81 83.39 o 2 9 1 1242.46 1058.80 168.99 o 3 9 1 2270.55 2478.92 214.28 o 4 9 1 1394.16 1262.93 169.80 o 5 9 1 10881.69 11020.18 488.05 o 6 9 1 4474.25 4738.66 319.20 o 7 9 1 326.81 568.63 165.79 o 8 9 1 239.62 237.52 216.62 o 9 9 1 61.88 194.40 182.97 o 10 9 1 449.09 485.91 210.72 o -10 10 1 8279.21 8097.46 669.97 o -9 10 1 2214.89 2794.62 372.16 o -8 10 1 679.48 460.96 201.11 o -7 10 1 4680.45 5255.93 467.83 o -6 10 1 18183.19 18272.73 550.08 o -5 10 1 9664.23 10301.45 450.89 o -4 10 1 3266.31 3401.54 308.71 o -3 10 1 957.20 1204.54 193.52 o -2 10 1 3312.64 3146.80 287.00 o -1 10 1 33747.68 33486.77 649.12 o 0 10 1 33638.17 33671.06 652.11 o 1 10 1 1809.54 1595.70 213.42 o 2 10 1 702.21 575.96 154.57 o 3 10 1 7403.45 7012.95 414.68 o 4 10 1 14675.83 14627.79 563.80 o 5 10 1 15863.64 16063.41 554.48 o 6 10 1 4642.98 4431.32 324.69 o 7 10 1 2.74 -69.88 129.80 o 8 10 1 2313.83 2311.60 330.78 o 9 10 1 7295.72 8137.08 640.23 o -9 11 1 5114.35 5099.51 526.20 o -8 11 1 5885.16 5819.60 535.01 o -7 11 1 5429.70 5759.39 589.94 o -6 11 1 1.60 -230.05 206.65 o -5 11 1 4863.52 4600.37 581.25 o -4 11 1 6392.75 6833.28 437.36 o -3 11 1 11130.70 10734.18 534.87 o -2 11 1 10987.47 11233.34 529.10 o -1 11 1 1698.05 1917.29 248.54 o 0 11 1 7247.08 8083.86 557.17 o 1 11 1 18622.86 19037.71 597.98 o 2 11 1 5757.50 6183.79 417.37 o 3 11 1 1704.41 1927.66 241.98 o 4 11 1 192.27 398.87 157.39 o 5 11 1 1681.69 1560.87 235.89 o 6 11 1 10468.91 9891.95 548.72 o 7 11 1 7636.75 7585.61 687.75 o 8 11 1 2854.64 3113.80 394.15 o 9 11 1 24.79 168.80 234.12 o -8 12 1 8.34 64.14 364.99 o -7 12 1 23.22 283.39 230.46 o -6 12 1 3766.63 4588.99 582.46 o -5 12 1 3839.20 3943.16 362.27 o -4 12 1 20.67 90.95 145.32 o -3 12 1 3047.48 3320.14 383.64 o -2 12 1 2070.46 2554.67 305.98 o -1 12 1 106.00 0.52 141.72 o 0 12 1 181.56 197.15 166.71 o 1 12 1 103.40 247.70 180.81 o 2 12 1 78.91 50.08 133.65 o 3 12 1 748.97 606.55 172.79 o 4 12 1 5746.59 5402.32 422.27 o 5 12 1 830.15 865.74 207.55 o 6 12 1 3018.87 3234.35 336.76 o 7 12 1 3831.93 4324.37 540.26 o -6 13 1 58.87 138.47 180.26 o -5 13 1 8.77 53.25 152.69 o -4 13 1 800.57 410.89 177.07 o -3 13 1 1568.36 1437.32 233.99 o -2 13 1 65.94 -52.61 165.13 o -1 13 1 90.53 117.27 168.55 o 0 13 1 16.89 21.49 171.71 o 1 13 1 209.32 473.49 192.04 o 2 13 1 3015.39 2688.87 312.10 o 3 13 1 603.24 498.91 182.06 o 4 13 1 2.35 -215.98 143.99 o 5 13 1 9.65 442.07 176.00 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