# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ir_3ds in Cc (SIR97, yellow block)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 401.81 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7697 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' _cell_length_a 10.1577 _cell_length_b 19.1711 _cell_length_c 8.6536 _cell_angle_alpha 90.000 _cell_angle_beta 119.304 _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 8 2 -11 11754.32 10874.44 914.77 o 5 3 -11 12434.58 10343.67 1487.37 o 7 3 -11 9697.28 9002.21 935.18 o 6 4 -11 1591.84 1332.20 388.20 o 2 0 -10 7650.11 7489.18 665.45 o 4 0 -10 12999.18 12818.03 970.20 o 8 0 -10 6523.15 5859.58 845.44 o 10 0 -10 6330.32 6280.92 837.62 o 1 1 -10 8486.36 7855.58 575.79 o 3 1 -10 7105.42 6522.49 735.00 o 5 1 -10 6830.82 6391.79 676.09 o 7 1 -10 3739.07 3524.76 438.21 o 9 1 -10 6279.62 5971.85 465.99 o 2 2 -10 430.65 210.41 156.76 o 4 2 -10 200.87 214.94 256.77 o 6 2 -10 415.46 374.59 202.64 o 8 2 -10 184.73 133.32 121.02 o 10 2 -10 291.65 259.72 216.63 o 1 3 -10 4772.28 4412.68 370.35 o 3 3 -10 1428.86 1332.78 333.77 o 5 3 -10 3424.39 3176.93 443.63 o 7 3 -10 1630.46 1816.07 350.56 o 9 3 -10 3174.99 3098.75 364.75 o 2 4 -10 8865.83 9571.02 814.46 o 4 4 -10 10337.57 9631.98 964.27 o 6 4 -10 8268.81 7732.10 822.71 o 8 4 -10 6128.39 6129.95 795.07 o 10 4 -10 5512.54 5341.85 501.19 o 3 5 -10 9631.20 8478.42 575.15 o 5 5 -10 7438.87 6771.74 676.52 o 7 5 -10 6916.35 6325.64 760.04 o 9 5 -10 5294.11 4170.73 706.77 o 2 6 -10 3738.72 3363.31 409.46 o 4 6 -10 1901.58 1561.18 340.43 o 6 6 -10 3375.90 3080.83 508.04 o 8 6 -10 1751.81 1004.36 412.37 o 10 6 -10 1870.15 2215.56 561.60 o 3 7 -10 129.33 12.97 179.19 o 5 7 -10 702.74 957.18 340.00 o 7 7 -10 148.97 358.53 342.75 o 9 7 -10 517.01 859.62 445.23 o 4 8 -10 4891.31 4717.42 643.96 o 6 8 -10 4620.41 5455.89 676.81 o 8 8 -10 3987.38 3630.84 538.73 o 3 9 -10 9124.12 8759.04 915.35 o 5 9 -10 6494.77 5648.98 765.83 o 7 9 -10 10337.82 10266.52 927.50 o 4 10 -10 3948.43 3350.91 613.42 o 6 10 -10 5202.93 4423.16 780.45 o 8 10 -10 3487.06 2219.76 539.60 o 5 11 -10 255.52 -195.26 477.94 o 7 11 -10 457.45 352.88 498.78 o -1 1 -9 3469.41 3539.90 272.48 o 1 1 -9 3637.37 3901.73 229.41 o 3 1 -9 5926.72 5716.56 259.72 o 5 1 -9 6064.21 5706.71 261.63 o 7 1 -9 4603.64 4418.68 291.35 o 9 1 -9 8834.53 9393.97 540.13 o 11 1 -9 4946.98 4926.01 701.20 o 0 2 -9 10929.73 12100.13 592.44 o 2 2 -9 6998.52 7215.79 410.66 o 4 2 -9 19297.57 19819.59 1234.94 o 6 2 -9 13000.60 11597.55 491.41 o 8 2 -9 17972.90 18625.40 909.98 o 10 2 -9 10593.52 10914.69 860.23 o -1 3 -9 6509.76 6155.46 406.39 o 1 3 -9 4830.45 4465.77 207.92 o 3 3 -9 9971.89 10418.33 452.53 o 5 3 -9 10119.82 10089.90 651.45 o 7 3 -9 8082.60 7807.13 342.79 o 9 3 -9 14250.34 15766.23 774.85 o 11 3 -9 10334.86 10844.39 883.53 o 0 4 -9 32.49 19.91 175.01 o 2 4 -9 1820.99 1848.44 227.83 o 4 4 -9 1446.55 1290.87 206.11 o 6 4 -9 2270.90 2156.35 250.00 o 8 4 -9 1486.77 1320.44 241.00 o 10 4 -9 1666.11 1812.83 293.33 o -1 5 -9 371.55 231.20 206.25 o 1 5 -9 2126.13 2389.97 262.43 o 3 5 -9 927.93 947.31 174.01 o 5 5 -9 2272.51 2203.68 212.49 o 7 5 -9 1697.82 1962.36 353.10 o 9 5 -9 1191.71 1549.68 490.53 o 11 5 -9 969.09 841.91 312.11 o 0 6 -9 6824.41 7189.70 486.14 o 2 6 -9 6242.09 6382.48 457.31 o 4 6 -9 6403.44 5464.43 449.91 o 6 6 -9 8129.77 7840.38 592.93 o 8 6 -9 12052.97 14241.56 892.19 o 10 6 -9 10053.44 10836.60 604.18 o 1 7 -9 7943.18 8791.47 619.07 o 3 7 -9 11105.01 11485.59 740.89 o 5 7 -9 13473.48 14308.15 890.60 o 7 7 -9 13599.48 14294.11 1212.65 o 9 7 -9 10275.72 10603.99 694.48 o 11 7 -9 12336.98 13406.16 817.69 o 0 8 -9 2091.02 1920.52 247.31 o 2 8 -9 5920.54 5880.33 451.16 o 4 8 -9 2568.41 2183.14 390.95 o 6 8 -9 6547.24 6810.11 533.80 o 8 8 -9 4424.97 5500.18 643.52 o 10 8 -9 8914.90 9264.40 566.55 o 1 9 -9 155.31 183.59 240.34 o 3 9 -9 489.16 308.66 232.17 o 5 9 -9 316.51 391.38 384.58 o 7 9 -9 187.46 306.56 270.96 o 9 9 -9 37.45 -71.93 257.37 o 2 10 -9 4283.13 4424.48 403.85 o 4 10 -9 2566.03 2430.65 413.24 o 6 10 -9 5459.18 4831.04 642.07 o 8 10 -9 3118.57 3040.01 599.38 o 10 10 -9 4070.70 4593.82 572.45 o 1 11 -9 9334.74 7744.67 745.70 o 5 11 -9 7793.88 8037.07 878.73 o 7 11 -9 15120.03 13927.91 1449.88 o 9 11 -9 9900.30 9773.40 793.49 o 2 12 -9 8909.81 9285.47 1038.67 o 4 12 -9 6764.96 5780.55 704.17 o 6 12 -9 9707.95 9062.71 1117.98 o 8 12 -9 7038.14 6630.47 980.62 o 3 13 -9 495.16 164.86 393.84 o 5 13 -9 1503.13 914.33 636.43 o 7 13 -9 1656.09 2291.84 602.85 o 4 14 -9 235.83 69.33 295.27 o 6 14 -9 1542.76 1510.52 551.03 o -2 0 -8 11028.61 11053.09 852.96 o 0 0 -8 24025.58 25156.59 983.43 o 2 0 -8 25494.93 26830.94 1288.48 o 4 0 -8 33993.07 34210.41 2544.99 o 6 0 -8 27336.98 25771.00 1603.82 o 8 0 -8 43015.73 42920.69 2428.32 o 10 0 -8 14099.58 13275.80 1062.52 o 12 0 -8 14709.39 13761.60 1262.87 o -3 1 -8 6137.32 6327.68 399.04 o -1 1 -8 14544.93 15094.06 597.29 o 1 1 -8 14557.79 14804.82 474.33 o 3 1 -8 23147.27 22598.24 731.20 o 5 1 -8 19117.79 18386.61 704.38 o 7 1 -8 21511.68 21315.60 827.23 o 9 1 -8 13048.71 13660.31 554.67 o 11 1 -8 7388.73 7349.49 489.43 o -2 2 -8 1212.49 1209.84 166.45 o 0 2 -8 197.66 309.76 86.77 o 2 2 -8 1992.26 2081.89 91.78 o 4 2 -8 968.74 992.52 214.07 o 6 2 -8 1623.95 1591.06 102.21 o 8 2 -8 1681.24 1482.39 137.38 o 10 2 -8 1007.15 968.65 170.91 o 12 2 -8 283.44 450.20 321.80 o -3 3 -8 2366.13 2391.66 251.45 o -1 3 -8 5233.97 5591.09 346.48 o 1 3 -8 3666.56 3726.19 156.90 o 3 3 -8 12486.31 12858.21 578.10 o 5 3 -8 7973.38 8112.49 439.52 o 7 3 -8 8624.73 8935.79 475.43 o 9 3 -8 5734.79 5446.06 251.37 o 11 3 -8 4889.86 4207.60 370.74 o -2 4 -8 10744.81 11709.12 519.89 o 0 4 -8 22621.41 24014.85 746.75 o 2 4 -8 24525.44 24859.17 882.59 o 4 4 -8 30951.89 32233.67 1547.18 o 6 4 -8 25791.12 26938.50 1425.34 o 8 4 -8 29846.95 31196.05 1280.96 o 10 4 -8 13279.86 13565.27 550.32 o 12 4 -8 11289.08 11174.38 658.44 o -3 5 -8 10669.47 10439.90 591.33 o -1 5 -8 14399.69 14829.71 635.93 o 1 5 -8 23520.09 24292.44 854.37 o 3 5 -8 25179.60 25780.14 1031.61 o 5 5 -8 32615.64 33982.69 1762.26 o 7 5 -8 30061.21 30885.23 1118.74 o 9 5 -8 21606.41 21928.61 859.03 o 11 5 -8 14602.89 15135.29 1015.54 o -2 6 -8 5417.71 5998.52 590.31 o 0 6 -8 3874.83 3848.18 255.22 o 2 6 -8 13101.40 12700.50 574.65 o 4 6 -8 6116.28 5782.53 421.14 o 6 6 -8 11485.42 11888.80 627.88 o 8 6 -8 6229.83 6212.51 340.39 o 10 6 -8 4838.23 4875.27 328.31 o 12 6 -8 1795.51 1242.61 413.08 o -1 7 -8 538.89 646.25 125.66 o 1 7 -8 488.52 447.42 115.78 o 3 7 -8 1916.85 1944.98 258.38 o 5 7 -8 1572.27 1674.01 256.40 o 7 7 -8 885.90 662.08 504.71 o 9 7 -8 454.32 572.67 153.14 o 11 7 -8 1300.79 1367.53 492.70 o -2 8 -8 7538.00 7523.66 596.35 o 0 8 -8 11791.07 11511.05 534.20 o 2 8 -8 14362.04 14524.25 668.13 o 4 8 -8 17677.77 17980.93 1026.19 o 6 8 -8 18847.52 19190.32 1173.87 o 8 8 -8 12991.67 13264.63 545.35 o 10 8 -8 13444.62 13619.99 669.72 o -1 9 -8 10403.19 10888.91 608.75 o 1 9 -8 25286.24 25842.46 1488.31 o 3 9 -8 23396.36 24353.25 985.87 o 5 9 -8 30761.84 30420.19 1722.28 o 7 9 -8 21805.41 21917.30 946.53 o 9 9 -8 19238.48 20767.77 867.54 o 11 9 -8 14175.67 15273.46 946.65 o -2 10 -8 7477.74 7171.66 699.70 o 0 10 -8 9193.75 8908.74 664.31 o 2 10 -8 16333.59 16768.12 822.47 o 4 10 -8 12145.54 12013.24 791.39 o 6 10 -8 20386.61 20596.24 1191.85 o 8 10 -8 9045.22 9042.48 483.27 o 10 10 -8 10496.32 10546.16 686.69 o -1 11 -8 572.62 841.30 233.12 o 1 11 -8 974.46 1160.76 225.54 o 3 11 -8 1041.14 1053.45 159.23 o 5 11 -8 773.11 502.44 218.78 o 7 11 -8 817.36 537.77 199.61 o 9 11 -8 510.12 383.20 188.67 o 0 12 -8 3051.15 2767.84 374.06 o 2 12 -8 5109.11 4498.26 344.86 o 4 12 -8 5293.77 3893.78 440.31 o 6 12 -8 6957.29 7032.19 589.60 o 8 12 -8 2068.78 2003.07 179.11 o 10 12 -8 5799.84 5899.19 481.58 o 1 13 -8 15692.60 14941.48 1031.37 o 3 13 -8 15756.42 14635.82 1022.06 o 5 13 -8 19052.96 18931.29 1320.20 o 7 13 -8 14902.51 14070.41 819.70 o 9 13 -8 14158.51 13928.62 905.21 o 0 14 -8 10478.16 9987.32 1121.31 o 2 14 -8 15080.77 15723.86 1663.23 o 4 14 -8 20181.47 19504.74 1257.91 o 6 14 -8 17626.61 16534.67 1306.08 o 8 14 -8 11312.82 10376.03 857.45 o 1 15 -8 4937.26 4334.00 752.22 o 3 15 -8 6225.80 4818.30 591.85 o 5 15 -8 5478.76 5169.45 769.45 o 7 15 -8 5509.33 4186.68 468.72 o 2 16 -8 703.25 1009.14 461.15 o 4 16 -8 316.85 451.74 389.21 o 6 16 -8 798.85 186.61 399.92 o 3 17 -8 7762.03 7352.01 1109.88 o 5 17 -8 8550.02 9704.35 1200.49 o -3 1 -7 7414.39 7486.50 427.41 o -1 1 -7 21028.22 21713.37 647.83 o 1 1 -7 9882.35 10014.04 287.18 o 3 1 -7 20076.11 19886.13 583.23 o 5 1 -7 10553.41 10779.73 458.75 o 7 1 -7 12830.35 13402.98 496.35 o 9 1 -7 4873.44 4857.18 213.70 o 11 1 -7 4423.54 4081.49 246.04 o -4 2 -7 20918.70 20797.08 924.02 o -2 2 -7 32571.76 33617.80 1130.65 o 0 2 -7 39570.98 40905.30 1080.72 o 2 2 -7 43617.73 45036.16 1155.98 o 4 2 -7 42355.53 41695.92 1330.83 o 6 2 -7 19069.99 19226.62 660.42 o 8 2 -7 20776.96 20916.45 571.38 o 10 2 -7 10422.04 10342.78 385.25 o 12 2 -7 9443.63 9026.04 515.08 o -3 3 -7 18108.50 18022.80 765.17 o -1 3 -7 32591.35 33291.01 916.17 o 1 3 -7 30551.38 32340.58 898.94 o 3 3 -7 27542.46 27685.54 991.88 o 5 3 -7 24003.99 23160.62 792.42 o 7 3 -7 18738.27 18490.82 533.09 o 9 3 -7 8921.19 9235.46 303.32 o 11 3 -7 6702.57 6357.30 488.06 o -4 4 -7 2341.16 2076.92 252.60 o -2 4 -7 4987.16 4725.22 213.73 o 0 4 -7 4663.20 5127.94 268.05 o 2 4 -7 4938.41 5102.55 210.78 o 4 4 -7 3879.48 4152.55 256.61 o 6 4 -7 1998.38 1869.24 126.31 o 8 4 -7 2540.76 2478.59 131.24 o 10 4 -7 2883.37 2479.65 201.76 o 12 4 -7 192.22 208.93 308.70 o -3 5 -7 2196.20 2079.75 200.03 o -1 5 -7 5725.35 5907.42 220.62 o 1 5 -7 1545.67 1622.13 190.26 o 3 5 -7 5958.85 6247.07 288.89 o 5 5 -7 1910.91 2134.36 256.77 o 7 5 -7 4143.73 4255.32 174.77 o 9 5 -7 931.39 851.87 130.88 o 11 5 -7 1540.52 1488.27 188.09 o -4 6 -7 15856.21 15298.83 752.12 o -2 6 -7 21564.79 21975.17 752.11 o 0 6 -7 28372.66 29321.29 830.67 o 2 6 -7 27010.78 27613.52 1108.96 o 4 6 -7 27491.92 27699.25 1371.85 o 6 6 -7 18748.05 18940.20 596.24 o 8 6 -7 11612.90 12096.42 396.16 o 10 6 -7 7130.42 7151.66 323.73 o 12 6 -7 4692.75 5158.68 606.82 o -3 7 -7 28637.35 30268.03 1163.89 o -1 7 -7 28947.77 30016.16 956.00 o 1 7 -7 43765.61 46263.91 1490.04 o 3 7 -7 26733.50 27646.18 1033.96 o 5 7 -7 31927.96 31758.70 1531.51 o 7 7 -7 15142.08 15358.35 601.24 o 9 7 -7 12746.87 13225.20 467.10 o 11 7 -7 7401.14 7633.45 599.96 o -4 8 -7 7532.16 7582.74 450.88 o -2 8 -7 11430.35 11731.63 451.88 o 0 8 -7 13624.45 13200.37 534.26 o 2 8 -7 12358.50 12214.48 551.27 o 4 8 -7 12143.77 12017.79 755.91 o 6 8 -7 12886.29 12086.65 834.68 o 8 8 -7 4169.58 4136.77 219.47 o 10 8 -7 6063.61 5623.88 320.93 o 12 8 -7 1325.13 774.41 524.05 o -3 9 -7 23.96 -87.64 170.61 o -1 9 -7 43.81 -3.36 76.40 o 1 9 -7 65.88 -161.94 211.38 o 3 9 -7 683.22 660.58 118.14 o 5 9 -7 45.88 307.99 163.86 o 7 9 -7 277.93 269.16 148.24 o 9 9 -7 214.04 126.02 121.52 o 11 9 -7 70.82 -102.20 209.77 o -2 10 -7 8434.15 7597.12 362.60 o 0 10 -7 12079.55 12305.00 566.96 o 2 10 -7 12336.25 12479.38 559.15 o 4 10 -7 8438.54 8692.02 575.11 o 6 10 -7 9379.63 9554.42 453.93 o 8 10 -7 4124.63 4096.94 271.27 o 10 10 -7 3944.87 3810.49 322.57 o -3 11 -7 24261.59 24793.99 1696.82 o -1 11 -7 18232.28 18043.23 658.08 o 1 11 -7 33123.87 32690.68 1760.47 o 3 11 -7 23865.74 23910.33 1005.45 o 5 11 -7 28409.63 28803.05 1196.73 o 7 11 -7 11618.32 11465.13 428.79 o 9 11 -7 12898.07 13153.55 693.01 o 11 11 -7 5577.40 5293.05 668.04 o -2 12 -7 16867.99 16938.07 1096.97 o 0 12 -7 20006.60 20016.56 959.92 o 2 12 -7 17096.86 17614.79 878.03 o 4 12 -7 14071.34 14252.38 904.88 o 6 12 -7 16985.12 16309.08 1201.07 o 8 12 -7 7096.44 7242.29 377.50 o 10 12 -7 5579.98 5427.58 509.44 o -1 13 -7 2609.66 2337.37 305.29 o 1 13 -7 2765.10 2716.40 319.03 o 3 13 -7 3469.44 3497.78 238.50 o 5 13 -7 2047.07 2202.69 304.89 o 7 13 -7 1631.41 1831.81 198.86 o 9 13 -7 711.86 1069.79 262.43 o -2 14 -7 1116.19 1408.34 451.01 o 0 14 -7 2001.46 1129.85 267.57 o 2 14 -7 4299.19 4117.04 311.44 o 4 14 -7 1539.65 1806.30 328.66 o 6 14 -7 2802.20 2624.61 147.27 o 8 14 -7 1043.78 577.64 303.54 o 10 14 -7 1224.28 800.33 318.43 o -1 15 -7 11444.64 10454.98 1250.71 o 1 15 -7 16691.03 16841.86 1072.00 o 3 15 -7 13701.53 12932.30 905.13 o 5 15 -7 11200.06 10930.03 635.75 o 7 15 -7 7090.30 7071.09 498.94 o 9 15 -7 7281.08 7019.60 606.57 o 0 16 -7 17401.17 18578.60 1624.29 o 2 16 -7 19191.27 19243.69 1833.30 o 4 16 -7 16469.32 17725.06 1799.57 o 6 16 -7 12129.06 11487.83 689.91 o 8 16 -7 9572.99 10272.64 743.63 o 1 17 -7 5108.39 5656.21 860.05 o 3 17 -7 9303.71 9258.25 990.61 o 5 17 -7 3422.20 3419.88 449.41 o 7 17 -7 5106.95 5418.26 605.93 o 2 18 -7 191.15 -246.21 412.80 o 4 18 -7 55.07 705.18 420.18 o 6 18 -7 58.67 -97.05 353.02 o 3 19 -7 6294.79 6806.62 787.39 o 5 19 -7 2842.90 2432.25 475.46 o -6 0 -6 17636.15 17034.88 1406.83 o -4 0 -6 17047.57 16797.22 1005.62 o -2 0 -6 26789.99 27969.25 1406.94 o 0 0 -6 14554.15 14701.43 518.80 o 2 0 -6 38791.24 40377.55 1380.47 o 4 0 -6 23323.36 23259.40 1003.05 o 6 0 -6 15015.62 15089.51 542.10 o 8 0 -6 15664.63 16120.73 578.96 o 10 0 -6 10999.57 10326.58 481.76 o 12 0 -6 14218.92 15189.76 834.01 o -5 1 -6 14548.70 13833.47 655.06 o -3 1 -6 16702.58 16888.44 635.80 o -1 1 -6 13187.31 13805.33 363.84 o 1 1 -6 9359.98 9182.56 557.30 o 3 1 -6 18208.36 17615.18 636.09 o 5 1 -6 4855.11 4694.54 173.29 o 7 1 -6 16146.42 16317.64 373.76 o 9 1 -6 7787.17 7985.38 258.74 o 11 1 -6 7584.60 7186.47 310.46 o 13 1 -6 5379.55 4653.79 505.50 o -6 2 -6 183.78 59.99 182.39 o -4 2 -6 377.01 293.86 129.45 o -2 2 -6 442.32 598.66 102.59 o 0 2 -6 805.30 930.99 66.01 o 2 2 -6 1937.39 1927.36 89.63 o 4 2 -6 1397.46 1439.20 124.23 o 6 2 -6 1645.24 1571.56 108.24 o 8 2 -6 221.56 110.80 81.80 o 10 2 -6 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