# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' VM-22 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 721.80 _exptl_crystal_F_000 2248.00 _reflns_d_resolution_high 0.8404 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.8598 _cell_length_b 15.5757 _cell_length_c 15.0170 _cell_angle_alpha 90.000 _cell_angle_beta 97.917 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 0 935.33 860.03 83.87 o 6 0 0 9921.23 10220.41 921.79 o 8 0 0 39061.38 34983.59 1152.11 o 10 0 0 4080.15 3373.46 154.67 o 12 0 0 13375.71 13310.06 428.69 o 14 0 0 31352.42 32130.67 912.72 o 16 0 0 247.22 217.85 141.73 o 18 0 0 14254.48 14475.08 1096.36 o 20 0 0 5540.25 5769.57 404.69 o 22 0 0 3520.63 3370.94 587.23 o 3 1 0 7700.13 7696.99 517.77 o 5 1 0 265.19 607.86 72.40 o 7 1 0 29248.61 25347.62 732.79 o 9 1 0 4974.93 5449.66 306.17 o 11 1 0 4075.55 4101.04 197.52 o 13 1 0 500.55 1292.23 294.21 o 15 1 0 2.40 101.66 98.34 o 17 1 0 2520.08 2742.97 181.30 o 19 1 0 3200.29 2998.61 192.65 o 21 1 0 1240.95 719.82 168.78 o 23 1 0 365.84 420.49 346.10 o 2 2 0 50640.16 55547.53 4372.99 o 4 2 0 4905.35 5400.36 208.11 o 6 2 0 19618.25 17135.67 598.78 o 8 2 0 55392.33 52047.71 1165.36 o 10 2 0 9422.06 9731.91 603.23 o 12 2 0 5230.00 4665.66 154.58 o 14 2 0 12878.65 11842.33 322.48 o 16 2 0 13937.15 14006.58 396.28 o 18 2 0 565.95 327.19 202.17 o 20 2 0 3533.01 3678.62 265.28 o 22 2 0 1400.56 1342.40 264.08 o 1 3 0 46856.12 50709.09 3116.69 o 3 3 0 8766.83 8230.99 227.11 o 5 3 0 4139.18 3770.04 125.42 o 7 3 0 10029.21 11400.47 711.90 o 9 3 0 1196.18 1871.55 254.92 o 11 3 0 7398.92 7480.40 249.92 o 13 3 0 220.81 213.00 54.52 o 15 3 0 3852.34 4339.06 204.75 o 17 3 0 578.82 572.38 92.06 o 19 3 0 3247.15 3368.90 145.79 o 21 3 0 2388.34 2559.03 435.00 o 23 3 0 880.01 264.92 468.19 o 0 4 0 17692.23 16650.37 796.07 o 2 4 0 47697.53 46097.93 2773.44 o 4 4 0 10028.16 11359.48 978.33 o 6 4 0 28640.59 28395.18 2623.91 o 8 4 0 32743.14 32220.04 1095.80 o 10 4 0 7016.36 7158.42 213.09 o 12 4 0 15483.17 15869.52 414.66 o 14 4 0 10629.18 10606.79 344.40 o 16 4 0 10691.18 10384.42 341.67 o 18 4 0 3042.92 3262.60 417.41 o 20 4 0 555.32 745.68 159.39 o 22 4 0 4727.64 4871.96 1005.54 o 1 5 0 21480.36 20285.59 764.52 o 3 5 0 74301.36 76792.50 7043.75 o 5 5 0 3628.55 4731.93 220.56 o 7 5 0 2968.11 3944.83 719.13 o 9 5 0 9201.32 9528.12 432.68 o 11 5 0 4348.24 4071.04 161.17 o 13 5 0 2982.39 2479.13 174.64 o 15 5 0 70.60 377.15 130.35 o 17 5 0 10310.37 10461.47 341.90 o 19 5 0 269.08 231.77 167.22 o 21 5 0 5439.51 4790.83 372.78 o 0 6 0 27639.49 23338.40 829.85 o 2 6 0 294.90 324.53 67.10 o 4 6 0 14359.46 15750.09 866.61 o 6 6 0 20927.32 24897.32 2375.23 o 8 6 0 29864.12 29607.35 1867.92 o 10 6 0 134.00 5.78 76.93 o 12 6 0 8168.99 8159.08 251.91 o 14 6 0 1656.78 2070.27 245.18 o 16 6 0 14.99 91.99 118.86 o 18 6 0 131.38 76.34 165.58 o 20 6 0 1433.98 1601.62 442.31 o 22 6 0 4835.62 4632.82 470.01 o 1 7 0 2272.22 2034.42 270.35 o 3 7 0 15578.55 14914.02 377.53 o 5 7 0 33953.55 46303.21 9161.16 o 7 7 0 15074.18 17905.88 1005.92 o 9 7 0 593.81 568.70 64.11 o 11 7 0 34403.86 34903.24 941.51 o 13 7 0 3721.05 3940.70 194.07 o 15 7 0 7.91 123.85 128.23 o 17 7 0 2443.72 2427.66 315.81 o 19 7 0 7121.42 7219.54 506.39 o 21 7 0 129.30 32.72 340.38 o 0 8 0 3319.88 3583.02 453.13 o 2 8 0 11.69 24.60 214.02 o 4 8 0 4101.47 4987.82 390.49 o 6 8 0 25571.16 26347.96 1358.23 o 8 8 0 4608.52 4907.13 307.48 o 10 8 0 3.05 -54.14 54.14 o 12 8 0 623.56 264.90 106.67 o 14 8 0 17066.87 18256.12 495.25 o 16 8 0 1430.56 1556.83 159.71 o 18 8 0 189.08 117.06 170.06 o 20 8 0 4213.05 4167.10 532.18 o 1 9 0 21598.80 22250.63 675.35 o 3 9 0 1452.43 1016.39 147.51 o 5 9 0 7253.33 5939.30 226.03 o 7 9 0 1869.96 2269.49 182.56 o 9 9 0 6369.91 6781.11 484.38 o 11 9 0 6330.46 6802.36 199.64 o 13 9 0 7987.77 8584.70 483.70 o 15 9 0 158.05 222.73 215.43 o 17 9 0 69.98 -8.90 178.04 o 19 9 0 6228.70 6969.78 506.62 o 0 10 0 2635.71 3764.22 646.61 o 2 10 0 2480.97 3259.92 1568.44 o 4 10 0 4094.08 4041.68 239.14 o 6 10 0 1864.88 1890.44 122.14 o 8 10 0 942.59 1059.14 116.57 o 10 10 0 1121.97 1004.53 85.71 o 12 10 0 803.23 412.96 175.04 o 14 10 0 869.70 1166.17 174.08 o 16 10 0 214.23 -42.79 147.38 o 18 10 0 2579.30 2349.25 340.43 o 1 11 0 1966.74 2481.78 217.20 o 3 11 0 14350.35 14605.55 409.93 o 5 11 0 5620.61 5802.48 245.28 o 7 11 0 1061.63 1116.08 137.01 o 9 11 0 2509.23 2967.71 242.28 o 11 11 0 1868.57 2118.57 157.09 o 13 11 0 1745.37 1469.96 161.98 o 15 11 0 1658.69 1903.89 314.21 o 17 11 0 8063.38 8565.68 945.31 o 2 12 0 1317.06 1687.43 1113.40 o 4 12 0 2131.27 2026.79 166.69 o 6 12 0 1713.41 1678.68 236.19 o 8 12 0 817.23 933.83 138.96 o 10 12 0 3369.48 3599.92 292.70 o 12 12 0 1208.27 1426.32 220.46 o 14 12 0 608.43 677.98 170.42 o 16 12 0 570.46 778.94 291.69 o 1 13 0 3092.95 2919.98 188.14 o 3 13 0 11276.39 11163.84 391.88 o 5 13 0 32.84 228.47 126.80 o 7 13 0 1871.59 2021.55 326.48 o 9 13 0 5212.60 5260.42 187.04 o 11 13 0 17088.21 19477.85 848.35 o 13 13 0 106.91 -101.29 101.29 o 15 13 0 276.45 382.09 343.96 o 0 14 0 2614.34 3471.71 636.86 o 2 14 0 1325.94 1390.55 148.60 o 4 14 0 2498.21 1979.12 312.42 o 6 14 0 663.79 684.15 262.85 o 8 14 0 13.26 -166.08 166.08 o 10 14 0 283.05 347.66 128.70 o 12 14 0 641.12 680.60 145.33 o 14 14 0 30.86 346.77 349.29 o 1 15 0 4245.17 4621.62 247.47 o 3 15 0 4743.89 5141.80 239.07 o 5 15 0 2137.62 2026.85 226.69 o 7 15 0 1421.91 1516.70 501.89 o 9 15 0 4679.07 5655.77 571.69 o 11 15 0 13150.03 14032.72 566.28 o 13 15 0 661.53 350.69 367.80 o 0 16 0 615.34 872.39 246.67 o 2 16 0 232.91 273.39 168.83 o 4 16 0 1465.67 1839.70 220.32 o 6 16 0 36.26 646.12 268.86 o 8 16 0 1086.10 1756.99 495.01 o 10 16 0 1292.69 751.72 234.49 o 1 17 0 2127.98 1894.45 398.55 o 3 17 0 2493.85 2024.43 790.51 o 5 17 0 6875.20 7291.63 537.75 o 7 17 0 0.18 -47.96 572.65 o 9 17 0 2540.45 2743.40 829.56 o 0 18 0 2161.83 1444.55 528.89 o 2 18 0 89.59 88.54 225.46 o 4 18 0 31.21 374.88 309.72 o -23 1 1 3059.89 2276.38 378.52 o -21 1 1 54.43 -150.66 159.31 o -19 1 1 450.63 476.59 158.64 o -17 1 1 9481.47 9174.74 291.34 o -15 1 1 1576.28 1590.60 127.28 o -13 1 1 481.91 560.83 96.66 o -11 1 1 2453.00 3311.33 260.26 o -9 1 1 18300.96 18021.85 475.88 o -7 1 1 12507.85 13648.25 440.89 o -5 1 1 8512.77 6976.08 268.04 o -3 1 1 29764.35 28163.41 1433.99 o 1 1 1 2.65 42.97 63.99 o 3 1 1 30618.12 27625.23 761.41 o 7 1 1 29.05 -47.07 47.07 o 9 1 1 9574.56 9452.17 281.04 o 11 1 1 11701.45 10501.46 264.16 o 13 1 1 15530.30 14489.43 367.60 o 15 1 1 1562.11 1739.71 141.96 o 17 1 1 230.19 242.14 119.13 o 19 1 1 3911.38 3516.03 202.37 o 21 1 1 366.63 327.86 191.12 o 23 1 1 154.28 298.53 211.64 o -22 2 1 459.87 603.02 322.79 o -20 2 1 133.89 196.23 145.18 o -18 2 1 11082.51 11193.57 336.17 o -16 2 1 3023.45 3602.07 794.32 o -14 2 1 578.47 1080.07 499.59 o -12 2 1 12810.83 13071.63 439.01 o -10 2 1 233.58 1238.64 820.76 o -8 2 1 19159.41 19376.71 4318.15 o -6 2 1 688.34 841.32 119.81 o -4 2 1 16644.40 15445.08 1250.48 o -2 2 1 4029.52 4809.39 206.60 o 0 2 1 293.39 350.27 51.76 o 2 2 1 16280.55 14878.76 331.31 o 4 2 1 35641.68 33875.45 731.00 o 6 2 1 29633.90 25977.50 583.83 o 8 2 1 2685.62 2364.31 112.74 o 10 2 1 25529.26 24938.37 633.38 o 12 2 1 1053.85 1069.06 96.92 o 14 2 1 4273.46 4276.44 192.17 o 16 2 1 9.28 -90.95 90.95 o 18 2 1 0.37 -140.39 154.36 o 20 2 1 3162.78 3381.04 273.49 o 22 2 1 3561.07 3828.37 388.85 o -23 3 1 2406.57 2520.81 990.01 o -21 3 1 1467.99 2115.16 288.85 o -19 3 1 10458.74 10467.39 369.31 o -17 3 1 2468.99 2412.95 145.88 o -15 3 1 1003.06 1635.21 347.44 o -13 3 1 2154.77 2056.54 118.55 o -11 3 1 48126.64 45823.41 1102.62 o -9 3 1 10309.35 10205.13 264.43 o -7 3 1 31.75 210.14 343.79 o -5 3 1 1760.47 1623.12 124.17 o -3 3 1 9493.07 9610.31 2173.42 o -1 3 1 46964.66 43206.18 2642.80 o 1 3 1 545.10 512.43 41.94 o 3 3 1 8945.01 9317.04 219.51 o 5 3 1 29504.99 30567.14 638.94 o 7 3 1 31208.37 27093.73 610.22 o 9 3 1 7004.12 6927.03 217.04 o 11 3 1 20874.55 20030.34 487.80 o 13 3 1 4543.52 4704.33 150.37 o 15 3 1 3709.34 3773.87 134.85 o 17 3 1 64.65 108.79 77.00 o 19 3 1 732.09 867.98 97.92 o 21 3 1 2880.36 2815.99 183.58 o -22 4 1 496.37 504.05 399.02 o -20 4 1 459.45 749.94 184.39 o -18 4 1 54.19 43.85 178.08 o -16 4 1 2440.34 2904.21 626.19 o -14 4 1 225.45 224.70 291.77 o -12 4 1 10585.45 10726.41 401.39 o -10 4 1 571.27 898.01 226.37 o -8 4 1 11483.52 17562.30 5781.04 o -6 4 1 391.39 638.75 1688.13 o -4 4 1 2412.53 2532.54 163.44 o -2 4 1 15649.65 13865.76 473.67 o 0 4 1 8908.83 8337.64 246.81 o 2 4 1 4118.32 4333.55 144.93 o 4 4 1 10497.88 10918.04 278.18 o 6 4 1 395.73 227.26 51.52 o 8 4 1 14010.19 12836.06 585.85 o 10 4 1 19963.91 19556.34 423.87 o 12 4 1 16.91 59.98 47.07 o 14 4 1 875.43 699.59 91.11 o 16 4 1 189.10 5.71 98.44 o 18 4 1 2889.89 2813.26 188.70 o 20 4 1 205.22 167.66 145.40 o 22 4 1 1052.21 732.25 399.49 o -21 5 1 1393.97 1245.67 341.94 o -19 5 1 397.90 326.26 192.39 o -17 5 1 5265.11 7193.69 1201.14 o -15 5 1 301.40 144.84 155.94 o -13 5 1 901.92 898.20 126.05 o -11 5 1 9600.14 9155.08 423.18 o -9 5 1 21585.23 22329.46 890.54 o -7 5 1 20100.88 21847.26 1070.09 o -5 5 1 34177.67 33936.33 3629.35 o -3 5 1 11293.89 11637.52 893.37 o -1 5 1 1977.38 2316.99 112.43 o 1 5 1 1656.01 1769.19 137.31 o 3 5 1 12910.67 11227.53 308.30 o 5 5 1 14924.35 14028.50 878.60 o 7 5 1 18854.58 21779.24 478.65 o 9 5 1 1081.14 946.41 89.14 o 11 5 1 699.82 779.97 104.54 o 13 5 1 13915.65 13909.94 391.13 o 15 5 1 1640.27 1721.15 129.07 o 17 5 1 2609.98 2845.15 333.88 o 19 5 1 3170.20 3212.00 213.94 o 21 5 1 6265.21 5685.48 387.47 o -22 6 1 219.61 -50.55 366.01 o -20 6 1 3474.69 3832.56 385.08 o -18 6 1 2331.83 2308.14 204.63 o -16 6 1 51.43 -34.60 102.13 o -14 6 1 212.08 249.54 133.16 o -12 6 1 74.84 26.79 93.59 o -10 6 1 202.77 92.35 83.71 o -8 6 1 286.39 322.32 1138.47 o -4 6 1 459.34 512.28 567.10 o -2 6 1 10718.51 12597.61 416.83 o 0 6 1 8919.90 8352.59 238.60 o 2 6 1 29129.09 28740.47 741.17 o 4 6 1 472.42 179.18 191.66 o 6 6 1 6780.60 6866.66 170.50 o 8 6 1 14478.99 14261.93 358.66 o 10 6 1 3295.40 3845.42 151.31 o 12 6 1 27.61 86.75 84.88 o 14 6 1 1827.88 2036.12 177.81 o 16 6 1 225.70 250.27 104.16 o 18 6 1 43.00 200.85 138.95 o 20 6 1 1010.99 958.71 299.61 o -21 7 1 1135.46 1570.62 294.65 o -19 7 1 1702.84 1605.97 410.03 o -17 7 1 640.51 805.38 245.31 o -15 7 1 2903.07 3199.53 295.98 o -13 7 1 7812.82 7846.04 272.23 o -11 7 1 1244.82 1370.83 115.76 o -9 7 1 8216.95 8841.09 546.40 o -7 7 1 4214.60 5932.01 601.22 o -5 7 1 5296.51 16306.27 4037.41 o -3 7 1 54.30 237.01 750.48 o -1 7 1 2227.83 2927.49 168.09 o 1 7 1 1099.57 957.75 86.97 o 3 7 1 1265.01 1315.79 140.81 o 5 7 1 121587.20 123223.26 3697.54 o 7 7 1 10526.52 12307.55 298.93 o 9 7 1 619.67 461.98 74.92 o 11 7 1 16394.15 16143.03 394.12 o 13 7 1 516.82 451.79 124.97 o 15 7 1 646.08 486.88 167.44 o 17 7 1 1492.15 1379.17 146.70 o 19 7 1 4085.44 4131.59 351.94 o 21 7 1 219.98 320.58 323.36 o -20 8 1 171.53 371.44 256.20 o -18 8 1 5033.37 5336.61 284.37 o -16 8 1 6820.59 7676.66 285.57 o -14 8 1 6677.95 7004.20 341.01 o -12 8 1 423.39 344.41 124.05 o -10 8 1 1634.61 1796.14 140.90 o -8 8 1 6574.36 8023.18 870.07 o -6 8 1 20356.72 25094.69 1740.21 o -4 8 1 4801.05 6541.10 425.84 o -2 8 1 526.69 562.69 84.40 o 0 8 1 910.69 1312.41 156.02 o 2 8 1 7135.87 6036.31 253.25 o 4 8 1 4673.70 3940.55 195.06 o 6 8 1 10949.78 9974.61 368.75 o 8 8 1 3342.30 3465.00 162.81 o 10 8 1 3851.97 3551.22 347.59 o 12 8 1 9161.26 8967.71 293.81 o 14 8 1 10553.22 10821.10 320.36 o 16 8 1 1750.16 1871.72 190.79 o 18 8 1 10.92 216.88 139.70 o 20 8 1 55.98 -168.80 543.00 o -19 9 1 117.90 533.44 462.07 o -17 9 1 2239.01 1872.95 190.78 o -15 9 1 5182.45 5366.41 248.14 o -13 9 1 345.09 416.23 140.59 o -11 9 1 5340.01 5359.16 367.52 o -9 9 1 4310.67 4488.26 389.39 o -7 9 1 6965.75 7409.68 392.69 o -5 9 1 5321.24 5362.15 382.37 o -3 9 1 3570.00 3404.71 161.38 o -1 9 1 12909.08 13240.30 821.03 o 1 9 1 1470.25 1136.59 155.94 o 3 9 1 265.84 365.14 162.15 o 5 9 1 143.30 157.60 134.61 o 7 9 1 5080.60 5909.19 172.91 o 9 9 1 36.72 201.12 71.73 o 11 9 1 5301.06 5714.30 211.75 o 13 9 1 194.51 150.66 105.94 o 15 9 1 4470.03 4140.63 348.82 o 17 9 1 272.97 -64.85 173.59 o 19 9 1 1377.10 1640.67 340.35 o -18 10 1 756.43 1041.10 351.75 o -16 10 1 2193.29 2088.95 241.51 o -14 10 1 5857.75 5604.82 415.51 o -12 10 1 5857.44 6353.27 384.54 o -10 10 1 2138.74 2625.23 132.57 o -8 10 1 10073.56 9809.71 709.32 o -6 10 1 5093.98 4926.62 186.74 o -4 10 1 12597.40 12301.54 432.56 o -2 10 1 25.25 591.65 275.78 o 0 10 1 8971.41 8976.23 250.97 o 2 10 1 11683.13 12086.30 417.56 o 4 10 1 5861.19 6294.74 245.41 o 6 10 1 4869.94 4866.64 173.80 o 8 10 1 507.01 509.68 121.36 o 10 10 1 4458.61 4919.31 162.45 o 12 10 1 3699.36 4224.59 313.94 o 14 10 1 910.55 724.80 163.72 o 16 10 1 8290.31 8728.95 322.33 o 18 10 1 2280.67 2332.42 525.59 o -17 11 1 317.33 198.87 265.85 o -15 11 1 448.23 440.03 162.04 o -13 11 1 78.09 107.85 165.17 o -11 11 1 186.22 452.29 96.69 o -9 11 1 445.49 505.02 136.51 o -7 11 1 905.30 973.85 115.44 o -5 11 1 6896.15 7415.95 551.05 o -3 11 1 645.72 1154.88 755.68 o -1 11 1 3096.53 4175.82 1138.48 o 1 11 1 640.07 1193.49 526.35 o 3 11 1 999.50 1170.59 150.20 o 5 11 1 540.17 734.39 144.32 o 7 11 1 146.86 116.91 135.15 o 9 11 1 323.27 320.49 99.15 o 11 11 1 1478.87 1602.01 163.78 o 13 11 1 395.78 576.70 146.20 o 15 11 1 443.27 552.99 148.65 o 17 11 1 1416.21 1724.13 337.03 o -16 12 1 1864.77 1523.87 336.44 o -14 12 1 2158.69 2881.34 285.93 o -12 12 1 14079.26 16438.72 1344.43 o -10 12 1 105.11 361.32 106.15 o -8 12 1 121.28 -67.07 138.99 o -6 12 1 711.00 496.62 170.19 o -4 12 1 8648.17 8697.68 317.58 o -2 12 1 6.16 236.01 131.48 o 0 12 1 20604.00 23447.68 1065.13 o 2 12 1 41858.06 41883.36 999.34 o 4 12 1 515.68 525.72 123.47 o 6 12 1 4110.72 4233.12 234.77 o 8 12 1 12729.35 13724.51 363.10 o 10 12 1 2525.19 2561.03 144.62 o 12 12 1 822.52 863.50 163.04 o 14 12 1 4783.39 5061.86 262.18 o 16 12 1 3905.72 3482.47 382.59 o -15 13 1 663.22 302.47 266.80 o -13 13 1 30.89 41.14 96.09 o -11 13 1 284.73 291.80 111.15 o -9 13 1 3600.05 3532.70 216.63 o -7 13 1 13632.26 13805.11 459.01 o -5 13 1 3159.16 3426.58 207.13 o -3 13 1 0.24 169.36 168.26 o -1 13 1 101.43 808.92 2747.76 o 1 13 1 758.61 1008.22 366.07 o 3 13 1 11113.94 10930.12 511.42 o 5 13 1 140.77 129.88 200.96 o 7 13 1 2559.89 2096.18 231.41 o 9 13 1 294.02 159.59 119.20 o 11 13 1 1.18 -130.27 130.27 o 13 13 1 838.47 474.41 235.54 o 15 13 1 10.34 783.64 650.28 o -14 14 1 1875.08 2082.59 375.41 o -12 14 1 2871.37 3416.26 263.93 o -10 14 1 2.26 52.79 117.96 o -8 14 1 7297.79 7387.95 562.18 o -6 14 1 6518.19 6230.40 279.80 o -4 14 1 2947.84 2691.27 188.13 o -2 14 1 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