data_2240276 _cell_angle_alpha 90.000 _cell_angle_beta 102.946 _cell_angle_gamma 90.000 _cell_length_a 16.0140 _cell_length_b 13.8250 _cell_length_c 7.5720 _exptl_crystal_F_000 884.00 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file wm5094Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 502.91 _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 10 0 0 62591.92 72563.13 2315.99 o 12 0 0 892.40 1444.76 327.73 o 14 0 0 1133.02 1310.94 357.78 o 16 0 0 22481.90 18230.23 1873.55 o 18 0 0 2568.59 1469.34 469.75 o 20 0 0 8717.39 7759.11 1338.25 o 11 1 0 214.43 777.47 340.02 o 13 1 0 45112.62 46478.79 1775.47 o 15 1 0 721.77 1005.28 262.11 o 17 1 0 6061.16 4134.61 497.34 o 19 1 0 3128.99 2689.26 710.09 o 0 2 0 103170.42 117112.95 3723.88 o 6 2 0 88993.06 93477.39 1857.66 o 8 2 0 21539.79 19598.47 421.35 o 10 2 0 88681.37 92342.95 3237.75 o 12 2 0 244.23 415.49 300.42 o 14 2 0 6301.30 6652.46 312.71 o 16 2 0 8184.58 8311.84 616.20 o 18 2 0 50.61 -245.80 385.09 o 20 2 0 3534.67 2901.43 412.04 o 1 3 0 1439.01 842.10 136.56 o 3 3 0 101219.74 94148.52 2485.32 o 5 3 0 226.87 419.32 135.19 o 7 3 0 32100.82 31131.72 672.11 o 9 3 0 11138.18 11293.07 347.55 o 11 3 0 95.61 -137.78 367.34 o 13 3 0 28710.43 29525.27 828.85 o 15 3 0 111.92 -80.36 148.98 o 17 3 0 5217.10 5668.81 421.01 o 19 3 0 4290.65 5260.01 550.35 o 0 4 0 106271.73 95559.64 1950.40 o 2 4 0 5962.87 6351.30 119.76 o 4 4 0 62551.56 59122.06 1612.73 o 6 4 0 20198.42 21471.92 647.28 o 8 4 0 597.48 592.27 99.91 o 10 4 0 22217.68 20817.34 875.43 o 12 4 0 4562.42 4257.06 819.34 o 14 4 0 115.02 100.71 140.51 o 16 4 0 17875.35 17975.63 1379.22 o 18 4 0 237.34 780.28 343.83 o 1 5 0 1582.54 2439.97 178.89 o 3 5 0 84099.18 82748.24 1706.95 o 5 5 0 3462.67 3189.20 415.13 o 7 5 0 53995.61 55057.12 1637.31 o 9 5 0 8184.17 9887.57 714.19 o 11 5 0 88.93 55.39 273.11 o 13 5 0 23741.31 22816.00 1086.99 o 15 5 0 7.38 30.35 170.61 o 17 5 0 5477.82 5605.49 528.47 o 19 5 0 3470.22 3623.81 364.26 o 0 6 0 98734.30 98410.55 2020.90 o 2 6 0 239.76 263.74 56.95 o 4 6 0 5741.03 5543.05 139.05 o 6 6 0 76546.41 74202.78 2023.76 o 8 6 0 9944.41 9850.86 1629.11 o 10 6 0 62869.25 66906.22 1935.00 o 12 6 0 1760.84 1665.82 171.84 o 14 6 0 6646.87 7288.43 640.45 o 16 6 0 7765.54 8295.41 422.38 o 18 6 0 86.62 87.56 257.80 o 1 7 0 1236.56 707.36 43.41 o 3 7 0 88979.95 85726.48 2175.34 o 5 7 0 13070.21 13753.94 386.45 o 9 7 0 6208.21 6748.09 398.74 o 11 7 0 246.28 337.77 134.21 o 13 7 0 27347.82 27721.31 1110.20 o 15 7 0 220.82 347.75 326.37 o 17 7 0 5128.78 5047.83 622.70 o 0 8 0 148697.91 139961.70 3354.36 o 2 8 0 14066.86 13947.61 527.11 o 4 8 0 37251.32 38830.02 942.24 o 6 8 0 15270.67 16663.60 751.06 o 8 8 0 651.90 883.21 480.68 o 10 8 0 27069.42 27222.01 1000.59 o 12 8 0 2213.97 1984.70 214.58 o 14 8 0 314.11 392.62 187.35 o 16 8 0 13456.69 12827.22 1444.76 o 18 8 0 822.78 -54.62 357.78 o 1 9 0 970.99 1326.00 342.76 o 3 9 0 69525.66 71406.66 1584.51 o 5 9 0 6092.81 5805.23 196.01 o 9 9 0 5464.03 6412.20 331.83 o 11 9 0 94.37 -32.13 156.62 o 13 9 0 22756.50 25166.53 1431.11 o 15 9 0 282.76 521.42 238.19 o 17 9 0 2946.52 2896.54 476.10 o 0 10 0 45836.93 46631.20 1869.45 o 2 10 0 317.72 172.47 163.87 o 4 10 0 4377.69 4581.74 197.09 o 6 10 0 34744.46 34285.55 1103.37 o 8 10 0 10240.50 10736.90 414.60 o 10 10 0 45625.62 49952.17 1595.22 o 12 10 0 13.04 315.72 181.79 o 14 10 0 3046.53 2744.18 798.85 o 16 10 0 4718.50 4589.77 612.14 o 1 11 0 1037.89 1039.85 116.83 o 3 11 0 49777.90 51464.67 1986.89 o 5 11 0 7172.76 7185.91 228.58 o 7 11 0 24246.59 25274.55 882.68 o 9 11 0 4819.47 4574.47 285.21 o 11 11 0 39.46 -40.32 204.83 o 13 11 0 18963.43 19321.11 1233.10 o 15 11 0 259.53 -44.03 300.80 o 0 12 0 91079.35 97662.13 2892.26 o 2 12 0 9179.07 9237.22 1461.15 o 4 12 0 17275.40 18116.30 517.46 o 6 12 0 10473.25 10386.06 1638.67 o 8 12 0 230.79 94.52 166.89 o 10 12 0 16802.90 14642.18 2889.52 o 12 12 0 507.06 636.22 288.53 o 14 12 0 380.62 273.11 326.60 o 1 13 0 439.45 630.89 215.76 o 3 13 0 34483.56 35307.92 1242.66 o 5 13 0 4491.20 5114.88 293.54 o 7 13 0 23094.87 24542.63 1873.55 o 9 13 0 2395.75 2057.99 506.62 o 11 13 0 43.47 123.32 280.59 o 13 13 0 11912.58 11970.41 946.07 o 0 14 0 19502.88 19732.34 1300.01 o 2 14 0 33.04 136.56 163.87 o 4 14 0 3048.63 3250.03 264.92 o 6 14 0 20663.37 21693.94 1493.92 o 8 14 0 2990.79 3347.61 370.40 o 10 14 0 19814.24 18893.32 1101.30 o 12 14 0 164.35 -109.24 316.27 o 1 15 0 279.20 330.47 221.22 o 3 15 0 19204.59 17216.98 868.50 o 5 15 0 262.38 193.91 221.22 o 7 15 0 9272.70 9683.22 1325.96 o 9 15 0 2437.50 2314.44 729.21 o 11 15 0 1.56 -177.64 342.52 o 0 16 0 22654.79 14794.48 2452.55 o 2 16 0 1172.23 1226.27 243.07 o 4 16 0 8988.02 9315.85 606.31 o 6 16 0 4267.80 3798.99 406.94 o 8 16 0 35.09 585.95 449.27 o 1 17 0 370.08 434.25 294.96 o 3 17 0 14326.52 14955.61 1130.68 o 5 17 0 991.00 707.36 376.89 o -20 0 1 401.34 81.93 439.71 o -18 0 1 6398.42 6882.42 794.76 o -16 0 1 793.23 81.93 300.42 o -14 0 1 3147.42 2640.99 458.83 o -12 0 1 40871.34 41925.43 1354.64 o -10 0 1 11659.61 10703.26 409.67 o -8 0 1 129211.03 126480.91 3525.88 o -2 0 1 85652.97 66805.93 2135.74 o 2 0 1 74853.14 57897.02 1431.11 o 4 0 1 22578.77 28750.50 895.81 o 8 0 1 139865.36 157836.89 5251.94 o 10 0 1 11955.45 9832.03 622.70 o 12 0 1 29006.62 34627.88 1723.34 o 14 0 1 5005.74 6478.22 559.88 o 16 0 1 108.17 245.80 385.09 o -19 1 1 837.01 733.88 299.92 o -17 1 1 297.62 348.12 238.88 o -15 1 1 23047.09 24732.79 872.45 o -13 1 1 860.92 760.58 394.65 o -11 1 1 29990.53 30458.00 898.54 o -9 1 1 16721.94 15901.97 766.08 o -7 1 1 1443.21 1432.53 80.13 o -5 1 1 121517.37 109313.63 1994.04 o 5 1 1 113430.99 92209.42 3331.97 o 9 1 1 5865.10 4332.77 198.01 o 13 1 1 1872.31 3142.08 405.74 o 15 1 1 18486.98 18454.18 1212.62 o 17 1 1 748.12 793.39 310.92 o 19 1 1 193.78 -97.19 625.43 o -20 2 1 218.52 583.25 370.07 o -18 2 1 17878.79 19201.13 1036.08 o -16 2 1 615.15 811.44 229.41 o -14 2 1 10308.76 10535.39 767.44 o -12 2 1 18840.23 18520.13 555.93 o -10 2 1 263.34 48.07 94.22 o -8 2 1 47228.66 51487.58 1044.55 o -6 2 1 9208.63 10613.16 458.83 o -4 2 1 1097.35 1011.69 58.88 o -2 2 1 252919.19 222607.33 4439.95 o 0 2 1 70484.77 59964.86 1293.19 o 2 2 1 180574.72 180903.72 2976.87 o 4 2 1 2673.31 5135.89 550.32 o 8 2 1 46780.92 51400.34 1191.39 o 10 2 1 28.11 323.87 76.49 o 12 2 1 8310.70 9654.06 349.01 o 14 2 1 14999.77 15005.22 2208.11 o 16 2 1 1309.67 614.26 734.67 o 18 2 1 13663.73 12924.70 999.55 o -19 3 1 1745.66 2240.41 335.17 o -17 3 1 326.84 436.43 408.30 o -15 3 1 22843.39 25449.39 820.63 o -13 3 1 2069.64 1884.62 202.10 o -11 3 1 29614.05 32442.23 1466.61 o -9 3 1 17913.34 19639.30 440.74 o -7 3 1 7469.90 7605.53 482.04 o -5 3 1 167027.19 151330.56 3614.41 o -3 3 1 2706.64 3177.05 92.86 o -1 3 1 26729.31 28488.49 492.17 o 1 3 1 50922.87 53693.48 783.73 o 3 3 1 7382.48 8244.41 177.42 o 5 3 1 128263.96 116039.56 2863.58 o 7 3 1 85.08 224.61 110.14 o 9 3 1 3748.18 3430.08 186.91 o 11 3 1 33478.99 31868.53 1105.57 o 13 3 1 1060.59 1024.62 271.75 o 15 3 1 12320.38 11810.99 633.11 o 17 3 1 1594.32 1508.42 337.55 o 19 3 1 448.69 240.11 338.72 o -20 4 1 208.70 248.98 367.34 o -18 4 1 9595.35 9920.36 583.05 o -16 4 1 1143.66 819.20 177.79 o -14 4 1 845.90 649.52 131.86 o -12 4 1 40719.28 40593.96 1058.10 o -10 4 1 15130.32 15174.80 368.32 o -8 4 1 106805.66 101511.05 2322.82 o -4 4 1 23725.20 20803.90 377.90 o -2 4 1 71073.09 62488.38 2662.84 o 0 4 1 8117.03 9993.05 174.18 o 2 4 1 38334.20 35215.13 562.33 o 4 4 1 44473.17 37947.71 1917.25 o 6 4 1 3712.98 4640.89 172.47 o 8 4 1 92158.82 90105.91 2412.99 o 10 4 1 6315.57 6474.60 270.40 o 12 4 1 20325.55 21787.52 1108.83 o 14 4 1 3132.61 3109.56 337.69 o 16 4 1 342.26 76.31 298.84 o 18 4 1 6432.17 6325.65 755.15 o -19 5 1 1220.34 1084.96 439.71 o -17 5 1 635.50 724.70 216.48 o -15 5 1 21704.20 22652.13 705.43 o -13 5 1 1664.20 1151.26 163.37 o -11 5 1 19418.31 21645.11 594.57 o -9 5 1 12035.85 12527.90 408.30 o -7 5 1 91.58 -27.31 81.93 o -5 5 1 110385.37 109423.76 3146.25 o -3 5 1 3439.84 2477.55 147.48 o -1 5 1 25211.37 24516.06 382.85 o 1 5 1 44699.08 41070.07 1504.85 o 3 5 1 7106.18 6835.83 275.84 o 5 5 1 88371.75 85072.06 1784.79 o 7 5 1 892.10 1066.32 107.62 o 9 5 1 4662.82 4447.20 479.31 o 11 5 1 22634.05 23808.64 909.46 o 13 5 1 1451.61 1041.05 269.40 o 15 5 1 13401.63 15051.10 863.89 o 17 5 1 1532.80 1907.64 574.90 o -18 6 1 13914.30 14367.11 798.14 o -16 6 1 146.27 172.83 192.54 o -14 6 1 11152.99 11526.11 440.02 o -12 6 1 7427.93 8367.22 340.46 o -10 6 1 200.25 51.70 130.25 o -8 6 1 38400.29 36244.70 1007.78 o -6 6 1 13763.54 13934.52 741.50 o -4 6 1 585.68 699.26 66.92 o -2 6 1 116910.18 110778.58 1515.80 o 0 6 1 21680.13 21872.36 351.37 o 2 6 1 96528.20 92262.70 1382.32 o 4 6 1 439.10 546.01 133.82 o 6 6 1 4108.31 4559.43 278.57 o 8 6 1 42198.40 39490.05 3912.33 o 10 6 1 21.39 -35.06 150.78 o 12 6 1 3626.92 3448.22 939.51 o 14 6 1 11783.51 12156.85 1762.94 o 16 6 1 332.66 348.72 299.92 o 18 6 1 10946.58 9396.65 1978.70 o -19 7 1 667.28 1105.24 329.23 o -17 7 1 546.09 436.54 227.39 o -15 7 1 16645.35 17312.93 621.68 o -13 7 1 611.20 360.03 171.27 o -11 7 1 16711.86 17312.35 787.93 o -9 7 1 10243.87 11348.38 726.48 o -7 7 1 139.84 -10.68 96.26 o -5 7 1 78914.66 73773.19 1329.06 o -3 7 1 3622.70 3223.15 196.64 o -1 7 1 24619.88 24979.42 602.21 o 1 7 1 45429.39 47345.24 725.43 o 3 7 1 7782.00 7544.83 330.47 o 5 7 1 69488.59 68907.63 1468.38 o 7 7 1 203.26 182.01 218.49 o 9 7 1 4210.06 4675.21 259.05 o 11 7 1 20430.91 18530.83 1547.18 o 13 7 1 1005.07 1001.41 193.94 o 15 7 1 12182.88 12555.92 622.14 o 17 7 1 1029.51 789.29 297.69 o -18 8 1 5820.90 4939.93 1300.01 o -16 8 1 482.83 530.94 242.76 o -14 8 1 1124.04 885.91 223.30 o -12 8 1 30157.93 31227.48 1164.16 o -10 8 1 7870.08 8420.62 667.76 o -6 8 1 1018.46 1025.57 111.65 o -4 8 1 8999.99 7721.67 187.81 o -2 8 1 48246.71 46866.00 773.10 o 0 8 1 1707.43 1250.49 176.16 o 2 8 1 31228.27 32429.72 669.19 o 4 8 1 21425.00 20828.23 603.89 o 6 8 1 4950.06 5610.40 312.71 o 8 8 1 66493.11 69304.91 2348.76 o 10 8 1 5146.05 5039.93 271.01 o 12 8 1 17888.22 19207.22 727.87 o 14 8 1 3024.46 3009.69 272.22 o 16 8 1 58.00 335.15 434.25 o -17 9 1 49.38 -2.37 224.25 o -15 9 1 14468.83 15530.88 1407.89 o -13 9 1 990.45 814.95 217.09 o -11 9 1 21172.87 19709.50 671.51 o -9 9 1 9852.10 10604.80 655.47 o -7 9 1 4042.55 3478.64 225.32 o -5 9 1 72349.68 73862.27 1638.96 o -3 9 1 2422.07 2563.57 238.97 o -1 9 1 18721.19 18716.89 923.12 o 1 9 1 35098.81 36255.09 663.38 o 3 9 1 5496.06 5467.68 162.48 o 5 9 1 62316.81 66107.86 1829.85 o 7 9 1 370.25 354.73 148.51 o 9 9 1 2081.36 2044.15 432.88 o 11 9 1 24963.01 27561.23 961.76 o 13 9 1 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124.66 64.72 202.91 o 9 11 1 2771.49 2829.42 211.78 o 11 11 1 15834.10 17342.02 830.15 o 13 11 1 686.55 363.57 307.53 o 15 11 1 8046.30 8364.46 778.59 o -14 12 1 1145.54 834.24 576.27 o -12 12 1 14380.45 16743.55 1515.77 o -10 12 1 4286.02 4658.66 447.90 o -8 12 1 40360.96 42107.11 3209.07 o -6 12 1 162.40 692.64 189.27 o -4 12 1 3650.27 4139.59 520.28 o -2 12 1 23100.14 24513.16 3655.60 o 0 12 1 317.16 314.42 114.89 o 2 12 1 17447.68 18143.31 749.69 o 4 12 1 8412.78 9230.41 1308.21 o 6 12 1 1979.32 1686.51 189.02 o 8 12 1 42120.02 43267.18 2471.66 o 10 12 1 3356.94 3886.65 384.79 o 12 12 1 9520.08 9984.75 1534.89 o 14 12 1 1927.47 1144.98 362.65 o -13 13 1 396.66 428.62 602.21 o -11 13 1 7967.76 8017.28 474.41 o -9 13 1 4165.29 4132.80 275.35 o -7 13 1 25.67 259.46 181.79 o -5 13 1 32341.52 34136.27 1160.73 o -3 13 1 1128.73 1168.92 215.76 o -1 13 1 8912.18 9029.08 502.53 o 1 13 1 17099.70 19317.21 641.81 o 3 13 1 2747.09 2915.56 487.51 o 5 13 1 28798.49 30015.48 1148.78 o 7 13 1 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o -2 16 1 12871.93 12516.72 666.39 o 0 16 1 952.62 1226.27 300.42 o 2 16 1 7812.11 9220.26 603.58 o 4 16 1 6203.80 6584.73 510.72 o 6 16 1 604.90 973.96 712.82 o 8 16 1 17664.50 15843.71 1233.77 o -5 17 1 17223.36 16487.77 1188.04 o -3 17 1 604.81 598.12 275.84 o -1 17 1 4682.54 4069.37 464.29 o 1 17 1 7958.96 8081.38 652.74 o 3 17 1 1131.73 1286.36 355.05 o 5 17 1 14460.42 13650.14 1081.52 o -20 0 2 9512.14 6964.36 909.46 o -18 0 2 1321.34 789.29 491.60 o -16 0 2 16493.21 17132.32 1168.92 o -14 0 2 2448.71 2640.99 237.61 o -12 0 2 3148.40 2761.16 155.67 o -10 0 2 28880.37 26928.85 813.87 o -8 0 2 3752.26 3138.06 128.36 o -6 0 2 8294.89 6612.04 188.45 o -4 0 2 46402.51 39655.86 854.84 o 0 0 2 194676.14 231910.36 4935.13 o 6 0 2 17995.74 21198.96 721.02 o 8 0 2 833.78 1507.58 294.96 o 10 0 2 15319.51 17741.36 969.55 o 12 0 2 7874.47 7412.26 568.07 o 14 0 2 5.37 27.31 360.51 o 16 0 2 16027.57 17088.62 1513.04 o 18 0 2 625.99 81.93 491.60 o -19 1 2 2283.85 2263.05 326.60 o -17 1 2 7480.27 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