# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 04 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 283.56 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.8409 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 9.6667 _cell_length_b 19.9655 _cell_length_c 19.0348 _cell_angle_alpha 90.000 _cell_angle_beta 99.322 _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 0 0 -22 406.94 221.52 91.87 o 2 0 -22 972.66 935.31 200.31 o 4 0 -22 473.90 490.45 146.70 o 1 1 -22 197.12 88.28 45.78 o 3 1 -22 543.47 557.95 72.72 o 0 2 -22 482.87 391.97 64.79 o 2 2 -22 382.00 412.89 62.45 o 4 2 -22 443.59 436.30 112.50 o 1 3 -22 100.55 100.87 47.59 o 3 3 -22 1445.92 1333.61 155.93 o 0 4 -22 901.43 572.65 74.30 o 2 4 -22 377.73 304.10 61.20 o 1 5 -22 311.59 363.24 65.27 o 3 5 -22 1034.28 1106.01 284.47 o -1 1 -21 346.66 201.17 55.77 o 1 1 -21 47.61 48.64 38.55 o 3 1 -21 187.80 143.62 49.62 o 5 1 -21 21.37 11.88 44.25 o -2 2 -21 76.54 64.78 50.59 o 0 2 -21 557.87 457.58 64.54 o 2 2 -21 537.10 521.47 67.54 o 4 2 -21 156.98 106.11 47.83 o -1 3 -21 423.78 345.01 62.15 o 1 3 -21 493.15 567.05 103.40 o 3 3 -21 510.46 509.16 68.77 o 5 3 -21 35.12 23.04 44.58 o -2 4 -21 288.98 371.58 68.15 o 0 4 -21 339.33 310.20 60.25 o 2 4 -21 464.67 560.88 145.88 o 4 4 -21 123.70 69.36 46.93 o -1 5 -21 37.47 64.72 46.82 o 1 5 -21 687.52 478.64 67.60 o 3 5 -21 555.11 472.74 111.99 o 5 5 -21 56.58 9.61 45.39 o 0 6 -21 228.03 178.90 53.82 o 2 6 -21 858.76 1011.43 103.51 o 4 6 -21 212.35 172.27 57.40 o 1 7 -21 597.84 554.50 103.47 o 3 7 -21 980.95 896.75 88.68 o 0 8 -21 144.28 150.18 55.85 o 2 8 -21 937.73 725.08 83.16 o -2 0 -20 1263.94 1461.95 151.13 o 0 0 -20 56.55 -32.25 45.55 o 2 0 -20 1013.28 1268.45 172.11 o 4 0 -20 629.35 728.81 315.43 o 6 0 -20 1034.59 1049.76 231.84 o -3 1 -20 567.18 662.89 86.84 o -1 1 -20 575.38 513.08 68.90 o 1 1 -20 305.05 219.65 66.27 o 3 1 -20 698.10 635.75 112.71 o 5 1 -20 1177.60 1129.16 104.92 o -2 2 -20 1683.30 1383.70 103.86 o 0 2 -20 45.07 34.90 36.14 o 2 2 -20 351.39 221.87 48.59 o 4 2 -20 771.89 875.08 124.02 o 6 2 -20 498.18 369.56 67.88 o -3 3 -20 176.21 202.64 60.80 o -1 3 -20 365.22 266.90 55.96 o 1 3 -20 331.18 187.02 48.75 o 3 3 -20 676.74 603.76 71.02 o 5 3 -20 681.81 697.02 77.87 o -2 4 -20 719.54 780.56 98.70 o 0 4 -20 301.56 224.82 52.96 o 2 4 -20 296.62 212.56 51.44 o 4 4 -20 818.57 864.24 95.89 o 6 4 -20 489.29 490.02 96.10 o -3 5 -20 498.70 680.01 89.56 o -1 5 -20 776.70 746.16 79.23 o 1 5 -20 121.84 121.43 48.60 o 3 5 -20 1245.46 1263.24 95.63 o 5 5 -20 339.84 380.94 66.87 o -2 6 -20 86.72 114.64 52.76 o 0 6 -20 555.09 641.68 91.10 o 2 6 -20 263.10 203.14 62.12 o 4 6 -20 413.61 452.13 68.62 o 6 6 -20 214.83 253.79 78.06 o -1 7 -20 195.00 107.13 54.23 o 1 7 -20 71.03 103.56 65.76 o 3 7 -20 209.76 68.14 48.43 o 5 7 -20 95.13 50.74 52.07 o -2 8 -20 62.13 23.34 47.48 o 0 8 -20 44.35 43.68 46.70 o 2 8 -20 21.35 15.89 46.83 o 4 8 -20 22.52 41.34 55.76 o -1 9 -20 159.73 133.79 94.12 o 1 9 -20 84.77 65.05 50.19 o 3 9 -20 171.34 151.56 59.21 o 0 10 -20 104.05 44.43 53.49 o 2 10 -20 117.05 181.99 59.81 o 1 11 -20 164.00 152.30 61.13 o -3 1 -19 319.10 295.47 66.02 o -1 1 -19 352.35 249.50 51.69 o 1 1 -19 155.59 176.98 46.65 o 3 1 -19 184.34 154.06 45.77 o 5 1 -19 12.09 4.83 38.87 o 7 1 -19 35.45 -7.49 48.96 o -4 2 -19 560.37 651.77 90.03 o -2 2 -19 965.98 761.62 79.51 o 0 2 -19 176.66 115.54 40.20 o 2 2 -19 553.84 520.70 128.43 o 4 2 -19 458.90 329.43 56.70 o 6 2 -19 324.84 394.73 66.88 o -3 3 -19 448.37 426.50 73.88 o -1 3 -19 1092.76 1038.58 85.58 o 1 3 -19 479.84 499.84 62.68 o 3 3 -19 1026.62 944.14 79.36 o 5 3 -19 532.95 517.49 78.31 o 7 3 -19 224.24 148.63 66.26 o -4 4 -19 995.59 1268.40 113.64 o -2 4 -19 566.25 379.05 64.75 o 0 4 -19 171.18 159.23 48.15 o 2 4 -19 1257.96 1103.20 98.01 o 4 4 -19 314.90 309.05 94.97 o 6 4 -19 324.55 346.46 64.32 o -3 5 -19 874.73 899.25 95.10 o -1 5 -19 227.17 198.67 49.15 o 1 5 -19 25.66 -0.18 35.65 o 3 5 -19 1117.76 1081.60 87.61 o 5 5 -19 120.34 139.50 50.19 o 7 5 -19 15.06 36.50 60.72 o -2 6 -19 989.09 1019.51 101.28 o 0 6 -19 7.71 -12.67 36.93 o 2 6 -19 467.45 407.76 78.66 o 4 6 -19 925.70 938.38 85.11 o 6 6 -19 20.18 16.56 53.27 o -3 7 -19 1318.45 1502.56 219.83 o -1 7 -19 216.87 183.35 55.19 o 1 7 -19 33.36 34.18 41.36 o 3 7 -19 1251.93 1337.05 226.52 o 5 7 -19 225.65 172.62 56.46 o -2 8 -19 1086.71 1067.28 96.66 o 0 8 -19 68.50 21.35 42.16 o 2 8 -19 548.99 630.36 85.08 o 4 8 -19 1057.94 1047.49 112.68 o 6 8 -19 148.51 58.60 78.17 o -1 9 -19 268.45 242.91 59.80 o 1 9 -19 282.19 248.84 74.29 o 3 9 -19 382.42 472.27 75.70 o 5 9 -19 242.30 454.89 115.06 o -2 10 -19 439.28 466.74 76.55 o 0 10 -19 133.07 184.59 55.07 o 2 10 -19 598.30 715.63 83.81 o 4 10 -19 876.17 631.44 126.36 o -1 11 -19 113.58 170.29 58.61 o 1 11 -19 276.34 181.61 71.20 o 3 11 -19 733.98 697.50 99.81 o 0 12 -19 181.69 260.86 67.33 o 2 12 -19 712.96 578.11 82.77 o -4 0 -18 747.91 1117.78 143.97 o -2 0 -18 552.98 631.11 104.44 o 0 0 -18 1741.19 1467.99 222.21 o 2 0 -18 3182.62 3532.61 272.90 o 4 0 -18 2565.59 2605.80 241.02 o 6 0 -18 993.64 939.31 123.12 o 8 0 -18 968.36 845.58 129.55 o -5 1 -18 869.26 979.63 108.13 o -3 1 -18 492.87 437.92 96.86 o -1 1 -18 2720.25 2656.24 143.23 o 1 1 -18 1458.51 1329.95 106.14 o 3 1 -18 157.79 195.97 46.83 o 5 1 -18 1848.49 1795.97 201.53 o 7 1 -18 245.26 165.76 54.49 o -4 2 -18 698.56 744.19 88.89 o -2 2 -18 681.76 557.33 69.01 o 0 2 -18 1850.14 1614.92 110.86 o 2 2 -18 1085.48 925.35 74.64 o 4 2 -18 1159.41 1199.03 129.84 o 6 2 -18 919.53 842.50 97.40 o 8 2 -18 747.58 687.71 97.54 o -5 3 -18 61.19 -28.59 54.51 o -3 3 -18 825.21 846.50 143.24 o -1 3 -18 1591.82 1502.03 156.11 o 1 3 -18 207.33 184.89 43.75 o 3 3 -18 169.28 138.44 43.39 o 5 3 -18 1132.16 1040.61 84.13 o 7 3 -18 314.47 240.96 62.88 o -4 4 -18 190.25 225.08 66.69 o -2 4 -18 843.45 646.78 71.60 o 0 4 -18 1415.36 1285.86 120.14 o 2 4 -18 59.25 16.47 34.69 o 4 4 -18 810.11 689.52 75.70 o 6 4 -18 411.80 523.76 86.97 o 8 4 -18 8.18 27.86 71.47 o -3 5 -18 154.10 97.76 50.72 o -1 5 -18 540.81 483.14 64.05 o 1 5 -18 754.45 623.41 67.43 o 3 5 -18 95.39 99.36 43.25 o 5 5 -18 397.85 434.94 62.85 o 7 5 -18 335.33 189.85 66.43 o -4 6 -18 43.51 49.97 63.87 o -2 6 -18 361.62 332.86 60.27 o 0 6 -18 407.79 469.89 63.24 o 2 6 -18 252.77 197.21 50.24 o 4 6 -18 276.76 171.69 53.55 o 6 6 -18 574.09 502.94 71.26 o -3 7 -18 26.11 21.72 45.57 o -1 7 -18 256.50 226.43 52.46 o 1 7 -18 238.27 260.34 53.55 o 3 7 -18 187.11 252.27 54.35 o 5 7 -18 111.80 131.22 50.95 o 7 7 -18 124.01 21.43 107.24 o -4 8 -18 43.07 58.36 66.14 o -2 8 -18 173.16 165.01 52.56 o 0 8 -18 84.29 49.94 42.02 o 2 8 -18 142.94 177.18 51.01 o 4 8 -18 445.03 340.36 61.45 o 6 8 -18 723.96 734.28 228.40 o -3 9 -18 373.87 362.06 72.10 o -1 9 -18 28.98 -0.12 43.06 o 1 9 -18 324.61 288.74 57.01 o 3 9 -18 444.00 270.86 57.84 o 5 9 -18 411.44 453.14 112.16 o -2 10 -18 916.52 852.11 167.09 o 0 10 -18 133.21 149.63 50.59 o 2 10 -18 306.70 322.26 72.00 o 4 10 -18 321.49 343.57 106.65 o 6 10 -18 256.86 87.64 116.54 o -1 11 -18 43.06 47.21 48.10 o 1 11 -18 224.28 245.23 67.28 o 3 11 -18 223.71 218.61 67.36 o 5 11 -18 648.21 810.15 294.48 o -2 12 -18 464.06 565.58 133.93 o 0 12 -18 61.66 28.22 51.66 o 2 12 -18 81.50 149.82 73.47 o 4 12 -18 98.13 129.36 90.17 o -1 13 -18 220.14 116.33 189.19 o 1 13 -18 342.28 370.51 73.62 o 3 13 -18 79.27 -7.14 76.61 o 0 14 -18 272.65 443.31 98.20 o 2 14 -18 331.77 352.80 275.66 o -5 1 -17 148.49 211.40 53.27 o -3 1 -17 360.44 294.38 56.51 o -1 1 -17 462.30 474.48 57.94 o 1 1 -17 391.88 373.90 51.22 o 3 1 -17 2.72 23.31 33.71 o 5 1 -17 18.68 21.44 38.70 o 7 1 -17 136.88 99.82 48.99 o -6 2 -17 315.50 396.37 82.51 o -4 2 -17 91.55 36.19 46.12 o -2 2 -17 38.95 26.38 35.51 o 0 2 -17 363.30 326.54 54.35 o 2 2 -17 1147.91 1003.16 115.97 o 4 2 -17 295.67 226.14 49.91 o 6 2 -17 334.37 322.63 59.21 o 8 2 -17 159.16 122.90 55.65 o -5 3 -17 389.21 428.06 70.41 o -3 3 -17 349.20 399.42 62.45 o -1 3 -17 708.79 500.68 59.56 o 1 3 -17 669.13 587.32 84.29 o 3 3 -17 824.68 885.69 73.61 o 5 3 -17 598.66 699.96 72.16 o 7 3 -17 114.90 98.31 51.89 o -4 4 -17 241.79 294.35 64.98 o -2 4 -17 1036.42 1060.01 84.89 o 0 4 -17 66.73 70.18 43.59 o 2 4 -17 279.23 293.51 50.30 o 4 4 -17 657.59 671.28 69.28 o 6 4 -17 644.44 591.18 71.60 o 8 4 -17 122.99 -34.72 94.03 o -5 5 -17 148.99 171.18 58.52 o -3 5 -17 1252.12 1208.13 95.86 o -1 5 -17 242.29 142.40 43.88 o 1 5 -17 43.24 36.62 34.02 o 3 5 -17 582.90 653.83 83.88 o 5 5 -17 1397.04 1310.43 126.80 o 7 5 -17 39.47 59.09 70.95 o -4 6 -17 291.16 233.39 62.12 o -2 6 -17 2252.59 2214.98 203.57 o 0 6 -17 28.20 26.57 35.15 o 2 6 -17 412.02 452.78 60.33 o 4 6 -17 1886.27 1926.83 125.07 o 6 6 -17 503.23 399.56 62.98 o 8 6 -17 186.17 28.83 117.62 o -5 7 -17 276.33 367.82 93.47 o -3 7 -17 2061.47 2252.41 125.07 o -1 7 -17 655.93 566.33 68.36 o 1 7 -17 761.85 801.50 87.41 o 3 7 -17 1432.20 1342.57 104.35 o 5 7 -17 791.76 813.88 77.30 o 7 7 -17 539.93 472.41 152.27 o -4 8 -17 299.11 453.81 91.85 o -2 8 -17 2205.70 2242.65 131.02 o 0 8 -17 406.33 425.52 74.65 o 2 8 -17 300.50 261.28 54.50 o 4 8 -17 3011.83 3654.81 211.46 o 6 8 -17 19.94 42.37 100.26 o -3 9 -17 1960.00 1982.24 121.99 o -1 9 -17 812.34 727.99 75.49 o 1 9 -17 146.86 238.99 50.17 o 3 9 -17 1823.10 1595.17 166.91 o 5 9 -17 118.56 106.31 76.71 o 7 9 -17 480.73 243.14 139.39 o -4 10 -17 215.75 265.40 170.29 o -2 10 -17 1975.95 2091.34 243.49 o 0 10 -17 80.71 122.31 57.41 o 2 10 -17 316.66 264.86 58.50 o 4 10 -17 1190.21 1270.51 151.87 o 6 10 -17 189.46 22.34 117.37 o -3 11 -17 469.70 493.35 121.27 o -1 11 -17 670.60 833.37 85.73 o 1 11 -17 252.68 244.64 55.15 o 3 11 -17 1254.06 1248.67 165.65 o 5 11 -17 182.62 150.86 118.04 o -2 12 -17 391.87 518.24 199.03 o 0 12 -17 91.51 46.13 48.83 o 2 12 -17 699.38 656.74 119.36 o 4 12 -17 184.07 170.14 87.98 o 6 12 -17 142.50 153.18 141.13 o -1 13 -17 48.94 -2.18 59.93 o 1 13 -17 574.86 552.15 81.59 o 3 13 -17 511.50 560.47 119.19 o 5 13 -17 147.78 153.93 135.57 o 0 14 -17 174.83 102.07 59.60 o 2 14 -17 362.68 278.73 94.09 o 4 14 -17 243.84 347.15 150.52 o 1 15 -17 197.99 257.21 95.48 o 3 15 -17 201.22 197.99 97.65 o -6 0 -16 921.73 1165.23 123.78 o -4 0 -16 483.35 616.09 84.69 o -2 0 -16 3058.58 3000.27 214.45 o 2 0 -16 1627.32 1302.07 114.41 o 4 0 -16 2909.75 2902.87 175.31 o 6 0 -16 2215.55 2019.60 392.17 o 8 0 -16 573.25 366.76 93.89 o -5 1 -16 388.07 503.19 90.70 o -3 1 -16 491.46 466.75 74.47 o -1 1 -16 4993.63 4764.92 197.46 o 1 1 -16 3166.64 3487.27 171.29 o 3 1 -16 169.82 123.45 38.45 o 5 1 -16 1627.38 1621.38 97.94 o 7 1 -16 1266.40 1070.41 151.90 o 9 1 -16 133.25 117.97 70.01 o -6 2 -16 710.88 939.49 81.41 o -4 2 -16 649.88 695.56 62.70 o -2 2 -16 747.08 592.24 64.86 o 0 2 -16 2037.07 2116.10 101.98 o 2 2 -16 654.31 611.62 72.71 o 4 2 -16 1288.40 1248.34 100.83 o 6 2 -16 1443.42 1263.18 91.37 o 8 2 -16 96.14 104.83 62.51 o -5 3 -16 170.61 176.55 48.31 o -3 3 -16 842.60 898.68 71.29 o -1 3 -16 2416.84 2375.58 293.72 o 1 3 -16 888.05 992.96 73.31 o 3 3 -16 1762.13 1758.74 133.45 o 5 3 -16 1142.08 1230.11 101.91 o 7 3 -16 295.42 194.80 61.81 o 9 3 -16 9.65 -41.79 106.33 o -6 4 -16 445.53 659.80 112.97 o -4 4 -16 549.44 725.70 112.09 o -2 4 -16 1267.07 1130.43 98.04 o 0 4 -16 943.09 954.67 74.01 o 2 4 -16 177.94 183.62 58.69 o 4 4 -16 998.74 966.98 77.94 o 6 4 -16 1301.58 1263.82 105.00 o 8 4 -16 10.75 11.13 102.59 o -5 5 -16 130.61 151.60 49.98 o -3 5 -16 1110.40 1163.54 86.75 o -1 5 -16 1608.20 1432.81 89.97 o 1 5 -16 884.41 910.06 72.44 o 3 5 -16 499.13 564.42 62.19 o 5 5 -16 924.12 950.18 105.80 o 7 5 -16 678.31 761.89 115.99 o -6 6 -16 304.67 435.33 93.59 o -4 6 -16 90.46 67.95 43.15 o -2 6 -16 83.29 39.68 36.28 o 0 6 -16 1898.08 1853.69 157.92 o 2 6 -16 325.08 293.04 51.20 o 4 6 -16 655.60 759.96 103.92 o 6 6 -16 8.92 32.75 49.13 o 8 6 -16 146.52 104.67 120.87 o -5 7 -16 106.78 -12.14 47.52 o -3 7 -16 53.80 3.30 36.63 o -1 7 -16 119.98 73.02 40.04 o 1 7 -16 1141.88 1113.57 90.30 o 3 7 -16 73.71 55.11 36.23 o 5 7 -16 511.47 464.89 73.79 o 7 7 -16 151.13 308.27 136.15 o -4 8 -16 168.89 45.80 52.40 o -2 8 -16 90.56 48.91 40.47 o 0 8 -16 327.54 186.13 47.17 o 2 8 -16 21.68 1.03 35.01 o 4 8 -16 300.02 242.13 52.65 o 6 8 -16 125.17 112.64 99.10 o 8 8 -16 8.47 -76.51 99.18 o -5 9 -16 299.35 214.30 85.17 o -3 9 -16 616.74 746.29 71.14 o -1 9 -16 125.16 39.52 51.56 o 1 9 -16 660.68 646.45 124.41 o 3 9 -16 289.96 227.40 52.99 o 5 9 -16 495.58 260.33 128.92 o 7 9 -16 260.18 153.18 116.04 o -4 10 -16 208.70 306.10 83.00 o -2 10 -16 544.90 495.68 79.13 o 0 10 -16 466.83 464.03 63.98 o 2 10 -16 428.76 393.54 64.34 o 4 10 -16 2654.18 2561.39 270.08 o 6 10 -16 65.51 -52.25 101.51 o -3 11 -16 1423.88 1365.56 129.94 o -1 11 -16 260.03 242.36 57.34 o 1 11 -16 863.20 958.18 85.77 o 3 11 -16 482.05 584.06 85.79 o 5 11 -16 537.23 240.81 137.07 o 7 11 -16 128.71 137.48 142.13 o -4 12 -16 84.81 75.67 66.85 o -2 12 -16 298.47 332.87 103.53 o 0 12 -16 612.82 589.01 75.14 o 2 12 -16 43.55 -9.91 43.58 o 4 12 -16 901.33 677.42 171.62 o 6 12 -16 305.95 279.36 159.82 o -3 13 -16 144.74 246.92 81.85 o -1 13 -16 1070.36 1112.64 168.14 o 1 13 -16 303.19 229.76 60.86 o 3 13 -16 139.43 60.75 74.73 o 5 13 -16 458.02 386.10 172.78 o -2 14 -16 226.53 213.08 177.43 o 0 14 -16 796.89 866.17 126.60 o 2 14 -16 151.91 72.01 76.47 o 4 14 -16 96.46 81.16 126.76 o -1 15 -16 607.33 602.95 137.52 o 1 15 -16 661.47 691.25 157.82 o 3 15 -16 72.99 102.88 82.70 o 2 16 -16 223.24 143.26 87.25 o -7 1 -15 360.73 543.18 71.11 o -5 1 -15 159.78 211.69 46.71 o -3 1 -15 59.34 44.14 30.23 o -1 1 -15 133.80 130.68 38.27 o 1 1 -15 378.38 351.31 49.09 o 3 1 -15 1057.20 1120.55 76.25 o 5 1 -15 459.70 534.44 61.47 o 7 1 -15 187.47 174.15 60.98 o 9 1 -15 60.82 46.81 81.88 o -6 2 -15 849.44 1048.18 81.80 o -4 2 -15 1300.53 1404.85 78.66 o -2 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