# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mono2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 484.93 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.7491 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 23.2956 _cell_length_b 5.7045 _cell_length_c 30.6754 _cell_angle_alpha 90.000 _cell_angle_beta 123.952 _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 2 0 0 4170.10 4422.15 127.25 o 3 0 0 46.75 73.65 38.49 o 4 0 0 235157.06 230832.30 2163.97 o 5 0 0 2385.40 2826.03 141.46 o 6 0 0 12482.70 14000.26 319.04 o 7 0 0 195.34 278.80 94.98 o 8 0 0 12058.00 11996.17 379.51 o 9 0 0 2614.72 3138.69 230.10 o 10 0 0 2659.96 2860.10 223.09 o 11 0 0 64.28 105.80 136.05 o 12 0 0 78.35 -3.14 151.25 o 13 0 0 3800.70 3550.38 284.28 o 14 0 0 6097.00 6465.15 375.04 o 15 0 0 58.15 10.98 274.59 o 16 0 0 13002.55 12175.55 794.74 o 17 0 0 24028.81 22975.95 1026.91 o 18 0 0 15260.99 13448.03 857.24 o 19 0 0 2.47 383.97 406.30 o 20 0 0 63.51 -406.30 459.88 o 21 0 0 26.03 -205.38 486.67 o 22 0 0 560.42 -133.94 522.38 o 23 0 0 1221.84 1120.67 602.75 o 24 0 0 1551.23 660.79 669.72 o 25 0 0 2046.73 1589.47 732.23 o 1 1 0 19801.03 21103.87 185.23 o 2 1 0 6888.56 7293.85 140.95 o 3 1 0 1315.88 1375.99 85.12 o 4 1 0 526.10 403.22 78.00 o 5 1 0 10439.79 10459.08 239.09 o 6 1 0 5109.95 5109.89 160.40 o 7 1 0 7618.52 7096.13 190.51 o 8 1 0 8073.92 7766.06 233.93 o 9 1 0 16623.80 17122.96 306.32 o 10 1 0 21198.55 20962.22 1157.63 o 11 1 0 1171.77 1556.59 173.96 o 12 1 0 28.46 158.61 105.61 o 13 1 0 12288.93 12641.03 278.04 o 14 1 0 6483.50 6209.24 261.95 o 15 1 0 10410.19 10811.87 396.45 o 16 1 0 53.24 158.37 241.38 o 17 1 0 2080.05 2280.48 326.20 o 18 1 0 2874.37 2769.05 378.81 o 19 1 0 19.99 -204.29 308.62 o 20 1 0 70.74 -70.92 326.66 o 21 1 0 1215.13 402.91 390.67 o 22 1 0 1361.63 785.92 388.29 o 23 1 0 364.03 285.32 413.44 o 24 1 0 1060.37 1157.36 484.55 o 25 1 0 159.69 732.23 683.12 o 0 2 0 7120.67 7715.87 292.45 o 1 2 0 9192.57 9639.89 167.15 o 2 2 0 80.20 63.17 57.65 o 3 2 0 9311.08 9733.20 217.18 o 4 2 0 1527.87 1641.62 96.07 o 5 2 0 246.87 265.48 70.53 o 6 2 0 7981.95 7734.08 194.97 o 7 2 0 1.83 53.16 78.21 o 8 2 0 1867.36 1884.54 139.32 o 9 2 0 15828.92 16162.93 357.66 o 10 2 0 758.73 805.56 172.16 o 11 2 0 9538.08 10221.87 460.78 o 12 2 0 659.79 819.43 154.63 o 13 2 0 268.08 507.68 147.15 o 14 2 0 2476.07 2747.11 249.80 o 15 2 0 79.08 -94.25 197.32 o 16 2 0 2519.97 2613.04 265.28 o 17 2 0 316.30 225.04 274.61 o 18 2 0 554.71 615.03 334.86 o 19 2 0 0.74 23.26 315.52 o 20 2 0 2346.37 1693.25 385.13 o 21 2 0 374.70 324.49 381.97 o 22 2 0 8.02 -226.12 462.11 o 23 2 0 634.58 1035.84 454.62 o 24 2 0 933.11 706.21 486.16 o 1 3 0 22.36 -98.74 98.74 o 2 3 0 2802.30 2818.36 139.58 o 3 3 0 1592.32 1778.08 140.23 o 4 3 0 7622.55 7915.59 244.87 o 5 3 0 459.70 596.74 115.56 o 6 3 0 23871.24 23348.27 356.47 o 7 3 0 2212.06 2106.21 138.93 o 8 3 0 6848.88 6548.70 219.32 o 9 3 0 5.21 31.30 112.59 o 10 3 0 169.27 197.23 125.13 o 11 3 0 2055.71 1818.40 162.53 o 12 3 0 673.34 794.26 153.29 o 13 3 0 136.22 90.83 204.93 o 14 3 0 1129.66 1592.93 327.09 o 15 3 0 3632.47 3861.08 382.24 o 16 3 0 4185.95 4328.68 360.37 o 17 3 0 133.31 545.32 273.14 o 18 3 0 842.69 988.34 375.06 o 19 3 0 979.10 642.93 517.92 o 20 3 0 129.28 343.79 531.31 o 21 3 0 33.30 -513.45 575.96 o 22 3 0 2101.03 2705.68 727.77 o 23 3 0 684.90 946.54 696.51 o 0 4 0 51878.25 50937.17 2085.07 o 1 4 0 1973.31 2423.10 214.60 o 2 4 0 1967.56 2303.08 285.49 o 3 4 0 7889.17 7595.21 375.56 o 4 4 0 4391.71 4682.86 305.84 o 5 4 0 7201.98 7090.39 356.56 o 6 4 0 2237.87 2052.42 244.64 o 7 4 0 262.52 367.15 187.03 o 8 4 0 1084.22 1324.36 233.07 o 9 4 0 1414.29 2208.54 226.84 o 10 4 0 203.83 239.32 183.13 o 11 4 0 303.40 419.71 187.17 o 12 4 0 50.15 43.94 227.93 o 13 4 0 3430.53 3455.91 334.56 o 14 4 0 869.49 949.32 275.50 o 15 4 0 1803.11 1882.08 307.18 o 16 4 0 5160.71 5567.82 434.83 o 17 4 0 1230.94 1129.29 328.61 o 18 4 0 1725.50 874.90 421.39 o 19 4 0 68.68 -16.99 471.03 o 20 4 0 1840.81 2396.94 546.05 o 21 4 0 313.02 963.71 602.75 o 1 5 0 17642.68 16819.24 661.84 o 2 5 0 27.01 158.76 216.82 o 3 5 0 9389.41 9098.54 442.59 o 4 5 0 293.53 355.33 225.79 o 5 5 0 16924.97 16783.05 555.16 o 6 5 0 125.00 181.01 231.99 o 7 5 0 694.30 920.26 265.12 o 8 5 0 333.01 220.97 247.95 o 9 5 0 795.26 1172.61 275.66 o 10 5 0 1059.16 754.80 324.19 o 11 5 0 2977.63 2930.97 479.97 o 12 5 0 2283.98 2317.37 469.13 o 13 5 0 16647.51 17554.36 830.45 o 14 5 0 3198.31 4265.91 561.72 o 15 5 0 222.22 306.08 573.73 o 16 5 0 1722.45 2755.25 568.25 o 17 5 0 3377.13 4056.54 631.33 o 18 5 0 260.59 -333.23 599.19 o 19 5 0 717.21 -8.93 821.53 o 0 6 0 5656.48 5751.67 537.62 o 1 6 0 120.51 616.97 303.94 o 2 6 0 158.22 158.45 313.07 o 3 6 0 102.85 430.28 277.84 o 4 6 0 7627.62 6692.96 475.14 o 5 6 0 46.20 468.42 306.29 o 6 6 0 1671.03 1937.00 459.01 o 7 6 0 66.83 -239.42 301.88 o 8 6 0 639.00 -46.98 322.97 o 9 6 0 6318.37 6233.13 836.69 o 10 6 0 3847.52 3896.76 442.73 o 11 6 0 2732.68 3140.44 530.28 o 12 6 0 2654.28 2284.75 533.93 o 13 6 0 1694.85 1134.67 511.33 o 14 6 0 20.48 811.92 627.31 o 15 6 0 529.77 625.38 560.06 o 1 7 0 56.22 913.01 455.16 o 2 7 0 50.24 -25.26 364.29 o 3 7 0 2967.90 3724.40 452.00 o 4 7 0 510.75 452.63 606.82 o 5 7 0 176.44 139.62 388.49 o 6 7 0 6136.93 5976.61 513.92 o 7 7 0 2764.59 3628.24 559.47 o 8 7 0 527.03 1076.21 425.24 o 9 7 0 43.42 -125.01 727.77 o 10 7 0 3403.25 3111.98 839.39 o -25 1 1 809.51 541.65 496.63 o -24 1 1 476.37 778.70 440.34 o -23 1 1 1106.34 809.78 488.90 o -22 1 1 103.99 189.12 698.74 o -21 1 1 23.74 11.04 347.11 o -20 1 1 807.60 47.48 511.22 o -19 1 1 1566.95 1449.24 327.20 o -18 1 1 1544.68 2076.49 340.97 o -17 1 1 603.22 870.09 388.44 o -16 1 1 15205.31 15313.79 1086.97 o -15 1 1 14194.49 14414.36 324.49 o -14 1 1 3.32 18.33 124.48 o -13 1 1 5625.61 5768.81 222.54 o -12 1 1 5923.65 6250.13 225.80 o -11 1 1 332.67 353.47 97.85 o -10 1 1 4057.04 4142.73 337.69 o -9 1 1 43279.19 41484.27 765.60 o -8 1 1 1558.83 1523.29 128.30 o -7 1 1 9257.95 9416.55 287.36 o -6 1 1 20373.68 21439.38 346.07 o -5 1 1 2581.56 2889.79 185.47 o -4 1 1 23.87 46.61 118.32 o -3 1 1 9975.13 10333.04 420.60 o -2 1 1 54630.47 55236.73 936.14 o -1 1 1 5161.46 5151.03 96.85 o 0 1 1 1174.73 1182.73 58.23 o 1 1 1 7377.22 7616.07 157.24 o 2 1 1 96020.63 99251.29 660.95 o 3 1 1 3586.88 3657.09 119.37 o 4 1 1 65.26 109.15 59.39 o 5 1 1 15487.03 14992.84 225.31 o 6 1 1 3042.89 3769.70 253.91 o 7 1 1 18721.60 18522.51 276.38 o 8 1 1 4805.17 4352.35 177.27 o 9 1 1 15579.46 15232.33 352.33 o 10 1 1 1061.73 1043.97 109.18 o 11 1 1 88.76 232.73 98.90 o 12 1 1 1522.45 1535.44 130.89 o 13 1 1 8651.28 8867.33 246.93 o 14 1 1 77.96 -12.56 163.75 o 15 1 1 2336.18 2941.88 301.08 o 16 1 1 5416.49 5173.85 419.89 o 17 1 1 6647.41 6552.93 462.51 o 18 1 1 224.82 -7.60 493.36 o 19 1 1 451.05 757.56 314.12 o 20 1 1 33.21 625.66 337.77 o 21 1 1 285.30 531.89 475.50 o 22 1 1 715.04 1616.49 540.24 o 23 1 1 67.76 182.14 429.23 o 24 1 1 295.63 656.34 540.24 o 25 1 1 0.53 839.39 732.23 o -25 2 1 288.14 1147.46 745.62 o -24 2 1 720.18 1047.88 515.83 o -23 2 1 5792.56 6543.83 578.34 o -22 2 1 433.30 331.41 426.39 o -21 2 1 326.44 391.09 380.19 o -20 2 1 2319.74 2329.61 656.33 o -19 2 1 986.85 1113.75 596.05 o -18 2 1 429.13 472.03 288.86 o -17 2 1 515.38 1103.20 240.59 o -16 2 1 2151.89 2070.39 357.50 o -15 2 1 3746.75 3798.20 369.70 o -14 2 1 41.13 40.51 180.33 o -13 2 1 223.40 165.38 141.88 o -12 2 1 691.42 733.43 139.78 o -11 2 1 15798.73 15887.71 343.51 o -10 2 1 6052.94 5846.85 357.32 o -9 2 1 23318.35 20543.60 504.96 o -8 2 1 298.65 443.69 93.03 o -7 2 1 24541.36 22911.93 304.22 o -6 2 1 1725.33 1544.45 141.78 o -5 2 1 4051.17 3495.12 161.83 o -4 2 1 9072.00 10309.87 222.84 o -3 2 1 933.70 1279.67 114.21 o -2 2 1 1993.20 2469.66 114.08 o -1 2 1 140.98 126.98 71.27 o 0 2 1 10649.07 10579.78 202.07 o 1 2 1 260.29 435.15 102.00 o 2 2 1 1650.99 1619.64 112.13 o 3 2 1 450.39 436.01 80.52 o 4 2 1 16291.51 16269.38 228.64 o 5 2 1 181.48 221.36 71.20 o 6 2 1 56156.78 56398.87 807.62 o 7 2 1 55326.88 56486.63 622.17 o 8 2 1 48853.11 48395.27 764.95 o 9 2 1 60.43 159.24 108.67 o 10 2 1 17630.93 17733.57 346.24 o 11 2 1 7574.22 8087.64 270.10 o 12 2 1 77.96 114.87 155.95 o 13 2 1 2095.66 2273.54 233.56 o 14 2 1 780.99 891.28 207.65 o 15 2 1 2303.55 2512.95 263.63 o 16 2 1 8098.38 7159.41 475.59 o 17 2 1 1374.09 1674.12 311.36 o 18 2 1 3.55 310.11 304.55 o 19 2 1 159.39 -29.35 370.58 o 20 2 1 1480.11 1276.94 404.11 o 21 2 1 25.13 -75.90 567.03 o 22 2 1 0.78 196.47 418.31 o 23 2 1 105.49 -120.98 469.90 o 24 2 1 4343.04 5714.97 870.64 o -23 3 1 61.13 -308.07 656.33 o -22 3 1 3609.05 4442.49 759.02 o -21 3 1 209.12 245.56 580.43 o -20 3 1 1067.62 977.79 580.43 o -19 3 1 118.07 -424.16 486.67 o -18 3 1 1356.01 1399.66 415.15 o -17 3 1 29.42 319.61 266.43 o -16 3 1 2823.53 2750.44 311.20 o -15 3 1 53.25 121.95 232.01 o -14 3 1 157.92 184.31 179.79 o -13 3 1 15.61 178.27 176.33 o -12 3 1 1995.61 2015.56 179.37 o -11 3 1 89.75 87.92 130.59 o -10 3 1 24840.21 25466.49 394.11 o -9 3 1 4145.06 4327.95 208.77 o -8 3 1 122.37 234.08 106.76 o -7 3 1 1489.34 1499.40 129.15 o -6 3 1 32285.30 31771.65 604.53 o -5 3 1 7201.21 7421.87 383.44 o -4 3 1 46.92 56.29 95.47 o -3 3 1 1415.13 1511.84 115.20 o -2 3 1 11209.51 11650.71 220.65 o -1 3 1 3129.88 3294.97 185.38 o 0 3 1 352.77 153.82 100.86 o 1 3 1 3238.60 3033.25 143.49 o 2 3 1 30.65 112.58 91.07 o 3 3 1 16452.40 15370.10 499.44 o 4 3 1 1426.86 1676.12 144.78 o 5 3 1 414.22 642.94 94.98 o 6 3 1 5665.68 4830.74 186.96 o 7 3 1 42692.23 40903.67 652.16 o 8 3 1 5615.75 5716.72 220.58 o 9 3 1 730.54 791.29 127.49 o 10 3 1 494.16 633.32 137.67 o 11 3 1 5155.52 5113.53 263.11 o 12 3 1 549.20 608.39 168.58 o 13 3 1 696.50 314.59 185.44 o 14 3 1 1199.32 1269.97 250.02 o 15 3 1 1455.18 1812.84 294.16 o 16 3 1 717.87 300.79 260.32 o 17 3 1 4104.84 4431.12 483.73 o 18 3 1 1230.80 1310.42 439.78 o 19 3 1 375.12 268.06 406.35 o 20 3 1 16.65 54.39 421.45 o 21 3 1 22.29 1026.91 625.07 o 22 3 1 2.91 65.84 513.58 o 23 3 1 1112.34 1196.57 794.74 o -22 4 1 1539.07 596.72 631.77 o -21 4 1 42.58 649.58 732.23 o -20 4 1 5489.90 5704.35 625.68 o -19 4 1 2834.33 2362.09 483.99 o -18 4 1 186.76 554.14 329.82 o -17 4 1 8364.73 8964.88 534.39 o -16 4 1 488.99 82.00 287.53 o -15 4 1 427.35 157.42 430.69 o -14 4 1 2505.02 2909.35 319.83 o -13 4 1 1418.68 1753.20 413.00 o -12 4 1 1315.19 1214.98 211.66 o -11 4 1 122.05 371.22 200.60 o -10 4 1 484.18 418.50 183.77 o -9 4 1 237.71 355.45 203.35 o -8 4 1 4110.71 4192.52 311.21 o -7 4 1 410.99 150.79 241.23 o -6 4 1 391.94 289.89 206.34 o -5 4 1 437.95 681.36 207.73 o -4 4 1 7336.79 7713.41 530.82 o -3 4 1 29585.95 28038.04 594.21 o -2 4 1 3699.95 4173.81 266.57 o -1 4 1 93.96 -16.35 141.71 o 0 4 1 24256.50 23486.63 467.22 o 1 4 1 7864.71 8292.76 312.51 o 2 4 1 976.99 1086.17 194.35 o 3 4 1 14.38 117.08 164.06 o 4 4 1 10042.06 9461.87 390.28 o 5 4 1 6158.80 5985.64 370.83 o 6 4 1 201.75 232.50 183.64 o 7 4 1 37.86 5.46 205.45 o 8 4 1 73.15 328.51 171.20 o 9 4 1 395.51 604.34 188.61 o 10 4 1 479.42 655.55 225.55 o 11 4 1 380.84 486.41 238.07 o 12 4 1 112.61 260.56 240.59 o 13 4 1 2189.09 2446.72 324.04 o 14 4 1 624.75 578.74 279.39 o 15 4 1 3104.97 3174.37 366.49 o 16 4 1 5507.95 5961.70 452.66 o 17 4 1 2253.23 2250.81 441.99 o 18 4 1 2008.89 637.90 443.86 o 19 4 1 58.74 -130.26 457.49 o 20 4 1 1147.27 1777.90 534.62 o 21 4 1 2152.82 3857.65 712.14 o -19 5 1 83.66 -312.54 776.88 o -18 5 1 1.30 765.54 599.23 o -17 5 1 21.39 -44.57 539.17 o -16 5 1 294.82 101.52 518.47 o -15 5 1 1551.51 2900.13 543.77 o -14 5 1 0.34 -164.76 434.09 o -13 5 1 3726.24 3523.25 530.79 o -12 5 1 26.47 -304.85 373.31 o -11 5 1 35.46 257.56 282.64 o -10 5 1 366.74 452.34 275.22 o -9 5 1 1791.07 2068.64 301.09 o -8 5 1 44.34 107.65 239.16 o -7 5 1 2278.05 2000.42 283.55 o -6 5 1 18.57 86.47 222.71 o -5 5 1 1004.05 1460.04 256.27 o -4 5 1 4088.27 4289.40 394.33 o -3 5 1 575.78 909.67 235.98 o -2 5 1 2.23 16.91 172.15 o -1 5 1 1319.60 1659.17 216.27 o 0 5 1 587.51 954.03 197.35 o 1 5 1 5199.08 5631.96 317.26 o 2 5 1 4321.27 4404.46 582.47 o 3 5 1 80.87 455.29 221.85 o 4 5 1 1042.20 1216.23 258.27 o 5 5 1 382.18 394.05 236.43 o 6 5 1 5.41 -181.92 230.33 o 7 5 1 618.23 702.69 249.26 o 8 5 1 833.53 662.60 262.53 o 9 5 1 918.87 813.23 367.13 o 10 5 1 1105.23 1338.40 303.74 o 11 5 1 133.39 381.08 538.01 o 12 5 1 5085.33 5871.77 1118.44 o 13 5 1 167.92 589.19 727.77 o 14 5 1 2110.47 3278.56 541.38 o 15 5 1 28.35 470.66 483.13 o 16 5 1 275.64 929.16 529.44 o 17 5 1 20.79 -542.40 542.40 o 18 5 1 1801.86 973.33 781.34 o 19 5 1 36.20 1178.71 861.71 o -16 6 1 823.29 1653.10 621.56 o -15 6 1 27.17 149.18 560.38 o -14 6 1 1533.92 1661.03 550.51 o -13 6 1 484.94 298.85 499.80 o -12 6 1 39.66 -58.97 558.10 o -11 6 1 319.58 351.22 440.78 o -10 6 1 6017.67 5314.36 463.95 o -9 6 1 19.02 -311.97 311.97 o -8 6 1 4203.26 4533.03 510.11 o -7 6 1 1180.96 1108.31 324.16 o -6 6 1 1604.25 1969.77 344.30 o -5 6 1 263.98 495.67 312.57 o -4 6 1 85.98 -244.42 281.84 o -3 6 1 516.08 98.30 392.52 o -2 6 1 5467.96 5195.86 431.22 o -1 6 1 710.79 1017.69 258.25 o 0 6 1 2292.73 2636.46 296.45 o 1 6 1 2224.54 1923.43 332.22 o 2 6 1 2697.45 2971.15 369.77 o 3 6 1 3168.10 2718.39 441.83 o 4 6 1 8559.41 8326.82 519.85 o 5 6 1 40.74 233.05 315.92 o 6 6 1 68.13 26.53 308.28 o 7 6 1 29.29 180.79 314.05 o 8 6 1 890.03 682.94 534.64 o 9 6 1 4118.36 4505.42 444.49 o 10 6 1 31.95 -376.47 434.82 o 11 6 1 3110.69 4040.58 575.31 o 12 6 1 980.68 1738.59 1524.73 o 13 6 1 121.60 -507.56 507.56 o 14 6 1 114.88 229.04 712.14 o 15 6 1 84.22 -574.36 574.36 o -10 7 1 1818.52 3415.58 763.48 o -9 7 1 88.09 419.50 513.02 o -8 7 1 201.48 541.84 571.81 o -7 7 1 183.14 194.88 599.48 o -6 7 1 14509.01 13077.78 722.00 o -5 7 1 110.27 133.26 390.86 o -4 7 1 361.40 496.30 382.57 o -3 7 1 598.90 943.62 392.79 o -2 7 1 2085.86 1486.66 416.77 o -1 7 1 329.64 482.23 486.16 o 0 7 1 329.12 -35.57 458.37 o 1 7 1 362.55 726.88 378.36 o 2 7 1 3325.07 3461.15 457.65 o 3 7 1 10075.53 9601.53 620.36 o 4 7 1 360.49 -42.37 395.52 o 5 7 1 553.60 914.59 398.73 o 6 7 1 12.76 -374.91 374.91 o 7 7 1 4002.30 3790.59 476.82 o 8 7 1 1848.78 2476.41 1042.53 o 9 7 1 0.05 267.89 705.44 o -26 0 2 214.66 392.90 705.44 o -25 0 2 4259.17 3370.94 772.41 o -24 0 2 1629.61 1040.30 616.14 o -23 0 2 34.83 -540.24 540.24 o -22 0 2 200.66 491.13 526.85 o -21 0 2 199.96 486.67 468.81 o -20 0 2 12580.54 11871.95 901.89 o -19 0 2 8938.48 8175.08 727.77 o -18 0 2 880.10 919.75 401.83 o -17 0 2 11518.83 11117.39 767.95 o -16 0 2 23066.54 20570.38 712.14 o -15 0 2 10922.98 10082.66 427.13 o -14 0 2 2275.16 2202.36 247.26 o -13 0 2 734.08 786.91 180.18 o -12 0 2 662.82 441.39 157.00 o -11 0 2 18.54 196.24 134.15 o -10 0 2 6749.91 8027.74 459.88 o 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