data_1542984 _cell_angle_alpha 90.000 _cell_angle_beta 110.718 _cell_angle_gamma 90.000 _cell_length_a 10.2254 _cell_length_b 26.6695 _cell_length_c 9.9210 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.8425 _cod_data_source_file xu4003Isup2.hkl _cod_data_source_block I _shelx_title ' SKM-193 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.31 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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' 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 3 1 -11 27.00 18.55 5.80 o 7 1 -11 19.07 18.01 8.70 o 2 2 -11 19.30 12.08 4.87 o 6 2 -11 2.42 2.03 6.97 o 1 3 -11 191.21 153.75 19.15 o 3 3 -11 331.95 319.83 16.83 o 7 3 -11 10.58 8.37 5.57 o 2 4 -11 45.07 48.04 7.38 o 4 4 -11 70.33 67.27 9.28 o 6 4 -11 335.79 302.67 11.52 o 3 5 -11 186.40 193.77 12.76 o 5 5 -11 177.01 182.16 12.18 o 7 5 -11 883.83 868.57 28.18 o 2 6 -11 85.27 89.31 10.44 o 4 6 -11 334.95 334.93 16.25 o 6 6 -11 100.43 95.61 9.10 o 3 7 -11 453.75 461.70 23.23 o 5 7 -11 30.00 33.63 8.70 o 2 8 -11 171.66 185.65 12.18 o 4 8 -11 162.01 163.02 11.60 o 6 8 -11 520.49 535.64 27.89 o 3 9 -11 501.12 497.83 23.82 o 5 9 -11 715.57 691.26 29.65 o 4 10 -11 2.65 5.22 5.80 o -2 0 -10 1260.62 1218.30 50.11 o 0 0 -10 790.99 771.97 36.04 o 4 0 -10 347.01 341.86 23.80 o 6 0 -10 38.21 31.31 11.60 o 8 0 -10 184.59 171.72 15.08 o 1 1 -10 733.09 729.14 29.35 o 5 1 -10 12.66 5.80 6.15 o 7 1 -10 268.54 249.87 12.31 o 9 1 -10 628.00 677.15 23.19 o -2 2 -10 84.51 68.43 8.87 o 0 2 -10 948.52 910.80 39.55 o 4 2 -10 1126.41 1123.77 49.75 o 8 2 -10 964.04 960.94 30.23 o 1 3 -10 590.08 588.43 27.88 o 5 3 -10 670.15 629.08 23.82 o 7 3 -10 242.94 253.79 12.51 o 9 3 -10 128.41 140.78 9.63 o -2 4 -10 21.88 34.21 9.28 o 0 4 -10 224.06 223.38 15.09 o 2 4 -10 341.80 363.92 19.73 o 4 4 -10 606.00 599.45 22.79 o 6 4 -10 67.45 63.22 8.61 o 8 4 -10 65.39 59.75 6.77 o 1 5 -10 126.65 116.58 10.44 o 3 5 -10 165.54 136.90 11.02 o 5 5 -10 59.97 72.49 13.34 o 7 5 -10 183.97 183.44 18.56 o 9 5 -10 130.40 141.62 9.84 o 0 6 -10 109.29 93.96 11.02 o 2 6 -10 446.11 474.36 22.06 o 4 6 -10 2.49 4.30 3.93 o 6 6 -10 443.54 416.23 20.32 o 8 6 -10 86.78 90.69 8.81 o -1 7 -10 73.73 86.41 10.44 o 1 7 -10 192.66 184.49 12.76 o 3 7 -10 40.74 39.43 8.12 o 5 7 -10 787.09 714.70 23.98 o 7 7 -10 15.83 17.77 4.57 o 9 7 -10 7.14 10.15 5.74 o 0 8 -10 1.38 5.22 6.96 o 2 8 -10 506.04 506.98 23.23 o 4 8 -10 406.23 362.64 16.97 o 6 8 -10 621.31 619.32 28.47 o 8 8 -10 432.22 443.30 16.63 o -1 9 -10 102.21 97.44 11.60 o 1 9 -10 47.57 43.49 8.70 o 3 9 -10 46.14 48.13 8.12 o 5 9 -10 677.32 633.91 21.90 o 7 9 -10 531.46 510.50 25.85 o 0 10 -10 142.61 144.72 9.00 o 4 10 -10 102.65 99.18 9.28 o 6 10 -10 744.62 766.51 28.48 o 8 10 -10 149.09 135.00 9.82 o 1 11 -10 167.81 168.81 11.60 o 3 11 -10 104.86 81.78 12.18 o 5 11 -10 917.70 917.80 29.12 o 7 11 -10 81.76 95.69 12.76 o 0 12 -10 152.86 143.29 12.18 o 2 12 -10 431.83 443.04 21.48 o 4 12 -10 121.25 140.94 11.02 o 6 12 -10 469.15 436.01 17.71 o 1 13 -10 144.87 154.88 11.02 o 3 13 -10 298.25 322.11 16.25 o 5 13 -10 56.26 59.88 8.58 o 7 13 -10 125.71 133.99 15.08 o 2 14 -10 698.67 741.73 33.71 o 4 14 -10 106.92 117.16 11.60 o 6 14 -10 48.19 61.47 15.08 o 3 15 -10 76.34 85.25 9.28 o -3 1 -9 632.60 582.82 19.31 o -1 1 -9 563.69 523.30 26.72 o 3 1 -9 1058.01 1090.87 34.75 o 5 1 -9 992.89 971.45 31.87 o 7 1 -9 297.54 290.41 13.74 o 0 2 -9 271.57 280.27 16.83 o 4 2 -9 427.81 461.47 17.85 o 6 2 -9 5.48 13.34 7.54 o 8 2 -9 293.16 270.14 12.72 o 10 2 -9 39.25 39.86 8.99 o -3 3 -9 26.10 29.35 8.41 o -1 3 -9 629.88 630.89 30.21 o 3 3 -9 1722.31 1697.44 53.16 o 7 3 -9 1218.64 1232.32 37.65 o 9 3 -9 98.55 103.59 9.82 o 0 4 -9 460.62 478.42 24.39 o 4 4 -9 4.05 5.80 6.96 o 6 4 -9 1040.49 1077.78 45.95 o 8 4 -9 1.58 6.33 5.11 o 10 4 -9 41.19 48.51 9.40 o -3 5 -9 349.45 325.10 13.11 o -1 5 -9 886.78 827.93 35.47 o 1 5 -9 417.51 401.14 21.48 o 3 5 -9 2586.18 2663.59 109.28 o 5 5 -9 840.00 802.16 36.62 o 7 5 -9 1853.20 1856.72 79.31 o 9 5 -9 590.29 606.87 21.35 o 0 6 -9 291.82 328.45 16.83 o 2 6 -9 595.78 609.30 26.14 o 4 6 -9 6.25 11.60 8.12 o 6 6 -9 705.52 770.46 37.77 o 8 6 -9 64.23 64.95 11.02 o 10 6 -9 535.06 505.86 19.26 o -3 7 -9 286.41 278.59 15.67 o -1 7 -9 310.33 332.54 17.99 o 1 7 -9 563.60 565.69 24.39 o 3 7 -9 1509.59 1526.65 67.57 o 5 7 -9 1650.36 1580.94 69.93 o 7 7 -9 909.58 940.78 47.10 o 9 7 -9 277.28 261.08 12.10 o -2 8 -9 141.06 135.73 12.18 o 0 8 -9 48.50 39.43 8.70 o 2 8 -9 389.84 383.69 19.16 o 4 8 -9 149.85 172.85 16.82 o 6 8 -9 632.94 629.14 34.27 o 8 8 -9 80.96 93.95 12.18 o -3 9 -9 37.80 25.51 6.96 o -1 9 -9 231.11 234.99 15.67 o 1 9 -9 1057.98 1000.51 41.88 o 3 9 -9 180.09 189.92 11.15 o 5 9 -9 124.97 123.19 8.47 o 7 9 -9 93.33 96.00 11.60 o 9 9 -9 706.89 717.82 24.04 o -2 10 -9 199.92 207.30 10.87 o 0 10 -9 211.46 208.28 13.34 o 2 10 -9 1124.02 1033.29 45.38 o 4 10 -9 376.68 339.43 14.21 o 6 10 -9 694.32 668.29 21.50 o 8 10 -9 171.17 175.77 13.92 o -1 11 -9 137.12 136.07 8.40 o 1 11 -9 24.51 16.81 5.22 o 3 11 -9 88.42 93.57 8.19 o 5 11 -9 379.09 351.60 14.05 o 7 11 -9 34.55 28.99 9.86 o 9 11 -9 220.33 212.56 11.28 o -2 12 -9 11.82 14.49 7.54 o 0 12 -9 560.83 540.31 18.66 o 2 12 -9 316.89 322.10 17.41 o 4 12 -9 179.10 161.99 9.32 o 6 12 -9 18.13 17.94 7.54 o 8 12 -9 132.23 125.29 12.18 o -1 13 -9 120.28 106.50 8.34 o 1 13 -9 151.73 171.70 12.18 o 3 13 -9 559.21 551.14 20.37 o 5 13 -9 511.52 511.36 18.19 o 7 13 -9 76.74 71.91 11.02 o 0 14 -9 35.92 43.25 6.68 o 2 14 -9 81.50 77.13 9.28 o 4 14 -9 14.62 15.14 5.00 o 6 14 -9 259.15 264.61 17.99 o 8 14 -9 119.60 128.77 13.34 o -1 15 -9 58.94 73.07 10.44 o 1 15 -9 401.91 372.72 20.90 o 3 15 -9 243.68 223.97 13.35 o 5 15 -9 481.50 437.43 17.11 o 7 15 -9 142.71 150.24 13.92 o 0 16 -9 47.20 49.29 8.70 o 2 16 -9 21.63 17.39 5.80 o 4 16 -9 478.04 462.69 16.86 o 6 16 -9 38.90 36.53 11.02 o 1 17 -9 231.65 223.98 13.93 o 3 17 -9 400.78 366.35 18.00 o 5 17 -9 150.79 131.29 17.98 o 7 17 -9 72.87 68.43 11.60 o 0 18 -9 217.24 233.86 14.51 o 2 18 -9 144.34 172.28 11.60 o 4 18 -9 588.62 586.18 20.76 o 6 18 -9 4.93 -6.38 8.12 o 3 19 -9 509.09 568.69 26.14 o -4 0 -8 259.93 268.67 17.41 o 2 0 -8 688.43 669.93 37.19 o 8 0 -8 3968.98 3984.21 163.73 o 10 0 -8 78.36 94.53 13.92 o -5 1 -8 375.02 364.62 19.74 o -1 1 -8 127.40 103.82 11.60 o 3 1 -8 663.95 700.09 32.54 o 7 1 -8 2870.52 2879.94 114.64 o 9 1 -8 49.46 62.15 8.61 o -4 2 -8 511.36 519.21 26.13 o -2 2 -8 382.97 349.44 20.90 o 2 2 -8 1041.75 1091.22 48.28 o 4 2 -8 5374.56 5709.91 231.08 o 6 2 -8 245.61 236.15 17.41 o 8 2 -8 886.19 824.92 27.75 o 10 2 -8 249.17 241.13 12.31 o -5 3 -8 265.62 253.62 15.09 o -1 3 -8 568.59 581.95 26.72 o 3 3 -8 1685.39 1883.18 74.60 o 5 3 -8 1533.14 1620.04 69.90 o 7 3 -8 287.31 253.01 19.73 o 9 3 -8 175.94 190.57 11.08 o -4 4 -8 198.52 206.37 18.86 o -2 4 -8 102.34 111.93 12.18 o 0 4 -8 285.26 280.28 16.83 o 2 4 -8 47.03 34.79 13.92 o 4 4 -8 335.66 375.51 21.47 o 6 4 -8 906.02 864.53 43.02 o 8 4 -8 69.22 71.91 12.18 o 10 4 -8 30.96 38.32 7.93 o -5 5 -8 180.65 169.42 12.76 o -3 5 -8 580.67 606.41 28.46 o -1 5 -8 843.50 857.97 36.04 o 3 5 -8 647.04 616.97 32.53 o 5 5 -8 985.90 1098.54 48.85 o 7 5 -8 331.83 334.87 20.89 o 9 5 -8 18.91 13.63 5.33 o -4 6 -8 14.52 16.81 6.38 o -2 6 -8 621.64 564.63 26.72 o 0 6 -8 2625.83 2758.62 105.79 o 2 6 -8 316.93 356.91 23.21 o 4 6 -8 1177.99 1261.56 56.44 o 6 6 -8 348.60 383.06 22.64 o 8 6 -8 32.94 23.77 7.54 o 10 6 -8 53.68 61.75 9.58 o -3 7 -8 91.44 98.01 9.86 o -1 7 -8 715.92 675.76 30.80 o 1 7 -8 784.58 808.42 36.03 o 3 7 -8 770.97 803.75 38.36 o 5 7 -8 470.57 437.20 24.39 o 7 7 -8 487.82 469.16 26.71 o 9 7 -8 271.99 251.85 17.99 o -4 8 -8 37.41 23.19 6.38 o -2 8 -8 513.62 499.41 23.81 o 0 8 -8 390.61 382.53 19.16 o 2 8 -8 1501.66 1544.70 64.65 o 6 8 -8 580.12 530.86 28.46 o 8 8 -8 201.82 204.21 16.24 o 10 8 -8 229.59 228.49 13.29 o -3 9 -8 208.59 193.20 13.34 o -1 9 -8 399.04 385.45 19.16 o 1 9 -8 519.78 519.73 24.39 o 5 9 -8 249.00 261.68 17.99 o 7 9 -8 142.85 155.03 11.60 o -4 10 -8 240.93 265.19 15.09 o -2 10 -8 529.82 533.29 18.89 o 0 10 -8 299.15 294.80 16.25 o 2 10 -8 357.82 376.24 15.34 o 4 10 -8 161.25 143.09 8.99 o 6 10 -8 327.05 318.49 13.88 o 8 10 -8 247.44 240.22 16.83 o 10 10 -8 182.95 177.53 16.83 o -3 11 -8 196.07 200.18 11.01 o 1 11 -8 412.27 412.74 20.32 o 3 11 -8 14.10 10.28 4.29 o 5 11 -8 62.68 51.53 7.10 o 7 11 -8 46.09 42.91 9.86 o 9 11 -8 52.70 53.93 11.02 o -4 12 -8 19.53 24.93 6.96 o -2 12 -8 557.73 561.13 18.48 o 0 12 -8 323.66 298.88 17.41 o 2 12 -8 202.14 200.81 11.15 o 4 12 -8 1734.86 1649.19 47.76 o 6 12 -8 691.97 619.09 21.50 o 8 12 -8 29.76 28.99 10.44 o -3 13 -8 19.50 19.48 5.79 o -1 13 -8 143.73 144.25 14.50 o 1 13 -8 411.57 439.45 20.90 o 3 13 -8 255.82 228.51 11.43 o 5 13 -8 327.88 311.03 12.96 o 7 13 -8 469.03 440.71 24.97 o 9 13 -8 138.81 145.60 13.92 o -2 14 -8 28.81 26.36 5.11 o 0 14 -8 186.58 185.08 12.18 o 2 14 -8 922.55 894.52 28.64 o 4 14 -8 795.14 803.49 24.98 o 6 14 -8 449.77 429.09 16.18 o 8 14 -8 1091.87 1028.28 44.81 o -1 15 -8 168.74 177.17 9.48 o 1 15 -8 331.10 338.94 19.15 o 3 15 -8 274.93 256.28 11.98 o 5 15 -8 118.18 111.71 8.58 o 7 15 -8 44.48 59.15 10.44 o 9 15 -8 53.62 33.63 11.02 o -2 16 -8 130.78 141.82 16.53 o 0 16 -8 227.42 208.29 13.34 o 2 16 -8 25.64 31.31 6.38 o 4 16 -8 396.89 395.47 15.45 o 6 16 -8 155.94 162.42 14.50 o 8 16 -8 355.92 348.32 20.32 o -1 17 -8 469.53 455.86 21.49 o 1 17 -8 107.29 107.88 9.86 o 3 17 -8 131.62 122.98 9.01 o 5 17 -8 112.71 106.56 10.51 o 7 17 -8 216.51 228.60 16.25 o -2 18 -8 247.39 232.72 15.09 o 0 18 -8 111.01 103.82 10.44 o 2 18 -8 139.82 144.43 11.02 o 4 18 -8 21.63 29.07 11.60 o 6 18 -8 42.29 42.91 10.44 o 8 18 -8 154.36 125.89 13.34 o -1 19 -8 142.39 148.50 11.60 o 1 19 -8 31.87 33.05 8.12 o 3 19 -8 572.20 470.69 49.37 o 5 19 -8 129.39 144.43 13.92 o 7 19 -8 283.62 289.62 17.99 o 0 20 -8 326.09 295.46 16.25 o 2 20 -8 158.87 158.95 11.60 o 4 20 -8 13.09 17.39 6.15 o 6 20 -8 10.44 8.70 7.54 o 1 21 -8 57.47 45.81 9.28 o 3 21 -8 218.35 220.81 12.11 o 5 21 -8 55.91 55.67 12.18 o 2 22 -8 139.09 129.94 12.18 o 4 22 -8 27.61 29.57 15.66 o -5 1 -7 52.41 57.91 7.76 o 1 1 -7 78.66 49.29 15.66 o 7 1 -7 2440.34 2507.24 104.57 o 9 1 -7 21.36 30.91 10.44 o -6 2 -7 78.53 90.47 11.60 o -4 2 -7 178.73 162.52 9.43 o -2 2 -7 446.66 472.59 22.06 o 2 2 -7 1405.53 1481.89 62.91 o 8 2 -7 18.62 11.60 7.54 o 10 2 -7 77.79 80.13 10.86 o -5 3 -7 1551.91 1510.29 46.56 o -1 3 -7 113.85 115.42 10.44 o 1 3 -7 139.50 111.37 16.24 o 3 3 -7 1407.78 1439.36 65.82 o 5 3 -7 83.31 98.01 11.02 o 7 3 -7 2350.96 2416.00 102.20 o 9 3 -7 134.63 127.07 10.25 o -6 4 -7 160.33 172.30 12.76 o -4 4 -7 39.20 41.87 8.12 o -2 4 -7 345.82 383.64 19.73 o 2 4 -7 788.74 782.42 35.46 o 4 4 -7 386.71 437.13 22.06 o 6 4 -7 512.60 529.03 29.04 o 8 4 -7 432.12 456.31 26.12 o -5 5 -7 68.82 73.07 9.86 o -3 5 -7 688.07 669.31 31.96 o -1 5 -7 1512.88 1656.71 68.74 o 1 5 -7 1543.75 1439.84 61.18 o 3 5 -7 750.88 741.63 37.78 o 5 5 -7 845.94 840.63 37.79 o 7 5 -7 16.92 6.96 8.12 o 9 5 -7 860.71 871.42 41.27 o -6 6 -7 581.45 592.11 27.31 o -4 6 -7 701.49 689.30 22.60 o -2 6 -7 375.65 398.77 23.22 o 2 6 -7 788.26 809.13 38.95 o 6 6 -7 8.67 11.02 6.38 o 8 6 -7 172.03 175.18 15.08 o 10 6 -7 246.05 256.84 14.53 o -3 7 -7 205.87 187.39 15.66 o -1 7 -7 313.16 287.85 17.41 o 1 7 -7 378.76 344.81 22.64 o 3 7 -7 2773.58 2841.28 116.41 o 5 7 -7 1916.38 2052.04 82.83 o 7 7 -7 365.96 385.40 23.22 o 9 7 -7 1382.98 1426.63 61.72 o -6 8 -7 741.49 784.46 33.73 o -4 8 -7 18.14 28.99 8.70 o -2 8 -7 219.87 251.21 15.66 o 0 8 -7 2558.78 2788.35 113.38 o 2 8 -7 1001.67 1051.61 48.28 o 4 8 -7 61.06 48.71 9.86 o 6 8 -7 1072.24 1105.82 49.45 o 8 8 -7 159.24 143.27 13.92 o 10 8 -7 134.39 139.54 12.05 o -5 9 -7 195.61 186.23 13.92 o -3 9 -7 247.78 248.63 11.08 o 1 9 -7 2708.21 2691.80 77.52 o 3 9 -7 1267.06 1333.05 55.88 o 5 9 -7 938.05 1034.45 47.10 o 7 9 -7 526.06 497.67 26.71 o 9 9 -7 702.92 678.70 31.38 o -4 10 -7 91.32 92.21 9.86 o 0 10 -7 1190.66 1238.91 49.46 o 2 10 -7 784.77 773.73 25.44 o 4 10 -7 142.21 168.79 15.08 o 6 10 -7 374.23 371.94 15.12 o 8 10 -7 168.93 169.38 14.50 o 10 10 -7 305.90 284.90 15.29 o -5 11 -7 72.99 64.95 9.28 o -3 11 -7 160.40 162.57 8.81 o -1 11 -7 1922.58 1918.73 77.57 o 1 11 -7 745.25 733.46 33.41 o 3 11 -7 429.71 424.43 15.71 o 5 11 -7 489.98 461.51 25.55 o 7 11 -7 37.64 33.05 10.44 o 9 11 -7 379.26 379.64 22.06 o -4 12 -7 26.52 23.77 10.44 o -2 12 -7 1039.66 1102.50 33.93 o 0 12 -7 764.21 729.91 32.54 o 2 12 -7 32.69 25.80 5.70 o 4 12 -7 776.10 805.34 25.62 o 6 12 -7 539.34 482.00 17.77 o 8 12 -7 157.48 173.44 15.08 o 10 12 -7 94.97 104.40 17.98 o -5 13 -7 20.27 22.61 6.96 o -3 13 -7 66.75 48.95 7.17 o -1 13 -7 252.85 259.36 15.67 o 1 13 -7 641.62 630.13 22.08 o 3 13 -7 83.19 104.97 12.76 o 5 13 -7 708.87 642.58 21.67 o 7 13 -7 124.81 117.16 13.34 o 9 13 -7 106.95 104.98 13.34 o -4 14 -7 191.58 207.12 13.34 o -2 14 -7 129.50 132.31 8.40 o 0 14 -7 134.28 112.52 9.86 o 2 14 -7 324.00 319.70 14.49 o 4 14 -7 322.99 312.37 12.96 o 6 14 -7 1.33 5.22 6.38 o 8 14 -7 198.32 176.36 14.50 o -3 15 -7 127.22 103.24 15.66 o -1 15 -7 86.41 78.52 7.25 o 1 15 -7 426.23 420.41 16.46 o 3 15 -7 1239.66 1274.99 37.61 o 5 15 -7 1504.61 1427.26 43.00 o 7 15 -7 778.52 731.15 34.87 o 9 15 -7 442.09 409.39 23.23 o -4 16 -7 205.84 204.82 15.09 o -2 16 -7 624.11 611.01 21.20 o 0 16 -7 220.83 242.29 11.56 o 2 16 -7 459.23 428.39 17.11 o 4 16 -7 130.13 114.15 8.50 o 6 16 -7 253.04 242.54 17.41 o 8 16 -7 715.39 829.33 43.59 o -3 17 -7 31.91 21.14 6.09 o -1 17 -7 1233.71 1160.19 33.95 o 1 17 -7 636.91 602.99 29.05 o 3 17 -7 189.94 210.24 10.87 o 5 17 -7 1013.48 998.22 30.81 o 7 17 -7 539.08 558.14 27.30 o 9 17 -7 188.70 213.51 22.63 o 0 18 -7 126.20 147.32 11.02 o 2 18 -7 105.09 92.20 11.02 o 4 18 -7 253.98 226.79 11.40 o 6 18 -7 195.62 161.28 14.50 o 8 18 -7 202.93 187.40 15.09 o -3 19 -7 156.41 157.79 13.92 o -1 19 -7 1113.42 1125.40 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499.67 463.42 16.19 o -4 8 11 162.03 151.95 7.25 o -2 8 11 136.50 131.68 12.18 o -5 9 11 660.21 646.99 21.09 o -3 9 11 540.63 558.09 18.25 o -4 10 11 3.85 16.23 6.96 o