data_2240706 _cell_angle_alpha 90.000 _cell_angle_beta 92.817 _cell_angle_gamma 90.000 _cell_length_a 13.7576 _cell_length_b 14.5343 _cell_length_c 7.1353 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8530 _cod_data_source_file hb7416Isup2.hkl _cod_data_source_block I _shelx_title ' san1_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.93 _shelx_f_squared_multiplier 1.000 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' 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 0 136.53 130.06 12.09 o 3 0 0 4904.10 3067.07 230.48 o 4 0 0 4775.89 5355.92 399.71 o 5 0 0 4555.49 4567.88 345.01 o 6 0 0 101.72 51.93 17.78 o 7 0 0 3450.62 4110.65 222.27 o 8 0 0 3834.51 3498.43 154.81 o 9 0 0 173.62 155.96 14.34 o 10 0 0 1652.30 1533.89 161.48 o 11 0 0 71.97 75.49 14.87 o 12 0 0 512.78 596.81 46.77 o 13 0 0 38.41 90.34 27.74 o 14 0 0 50.60 39.12 22.76 o 15 0 0 52.39 45.05 16.51 o 2 1 0 6.34 -2.80 3.29 o 3 1 0 736.69 459.47 31.30 o 4 1 0 171.69 217.33 13.95 o 5 1 0 4155.22 4451.93 238.17 o 6 1 0 240.66 305.88 41.26 o 7 1 0 782.42 783.20 36.57 o 8 1 0 184.00 186.12 16.59 o 9 1 0 30.06 37.10 6.94 o 10 1 0 1125.12 1063.48 45.67 o 11 1 0 2711.81 2582.74 101.58 o 12 1 0 115.40 98.85 14.55 o 13 1 0 530.89 529.89 34.25 o 14 1 0 217.78 228.59 22.12 o 15 1 0 253.40 258.26 28.83 o 1 2 0 283.91 298.36 13.84 o 2 2 0 616.75 363.05 23.63 o 3 2 0 382.87 358.25 43.31 o 4 2 0 5435.37 5799.80 305.77 o 5 2 0 30.21 20.55 9.52 o 6 2 0 6476.35 7244.06 384.49 o 7 2 0 1347.05 1449.04 61.60 o 8 2 0 1.90 1.85 12.31 o 9 2 0 666.75 625.07 35.58 o 10 2 0 57.96 65.35 9.68 o 11 2 0 23.79 30.00 8.76 o 12 2 0 168.98 132.31 13.50 o 13 2 0 135.69 114.71 13.11 o 14 2 0 114.20 124.10 13.89 o 15 2 0 37.43 26.13 12.74 o 1 3 0 2370.98 2053.73 196.09 o 2 3 0 1362.16 1164.99 86.84 o 3 3 0 641.00 677.38 29.60 o 4 3 0 629.71 668.82 42.72 o 5 3 0 867.71 846.42 54.06 o 6 3 0 725.95 781.11 54.03 o 7 3 0 438.39 475.93 26.05 o 8 3 0 21.38 23.43 8.87 o 9 3 0 734.18 739.73 40.22 o 10 3 0 18.80 31.56 10.44 o 11 3 0 246.83 253.24 22.18 o 12 3 0 210.90 193.87 14.55 o 13 3 0 127.34 134.79 12.66 o 14 3 0 248.68 265.63 19.70 o 15 3 0 9.90 -6.87 12.52 o 0 4 0 4223.26 3995.48 210.50 o 1 4 0 119.87 122.63 13.32 o 2 4 0 20.74 43.39 7.04 o 3 4 0 368.41 380.51 29.49 o 4 4 0 5540.74 6329.93 334.95 o 5 4 0 162.46 194.29 34.50 o 6 4 0 879.61 916.02 49.31 o 7 4 0 246.87 281.24 17.86 o 8 4 0 1234.66 1267.01 53.08 o 9 4 0 72.69 81.99 10.90 o 10 4 0 0.04 9.92 8.14 o 11 4 0 1775.78 1359.30 93.40 o 12 4 0 0.05 -6.54 7.67 o 13 4 0 3.13 6.28 10.04 o 14 4 0 64.06 40.47 15.09 o 15 4 0 54.67 50.00 13.20 o 1 5 0 2651.10 2949.39 158.95 o 2 5 0 14.84 25.45 14.23 o 3 5 0 11.96 24.19 10.06 o 4 5 0 127.10 120.99 17.08 o 5 5 0 1911.85 2067.99 118.95 o 6 5 0 903.29 981.00 35.33 o 7 5 0 131.11 111.05 11.52 o 8 5 0 0.83 -1.39 7.07 o 9 5 0 314.97 285.48 20.52 o 10 5 0 713.90 768.41 38.30 o 11 5 0 32.95 32.16 10.94 o 12 5 0 58.36 50.60 8.81 o 13 5 0 763.40 780.30 33.72 o 14 5 0 81.20 74.71 10.60 o 15 5 0 50.64 46.60 11.35 o 0 6 0 85.01 71.85 17.07 o 1 6 0 739.05 751.78 48.78 o 2 6 0 5602.42 5833.61 309.80 o 3 6 0 413.40 595.21 70.42 o 4 6 0 4009.93 4382.89 238.42 o 5 6 0 3760.14 4186.45 129.62 o 6 6 0 696.26 633.90 34.77 o 7 6 0 1013.79 1020.76 44.54 o 8 6 0 96.44 84.39 11.48 o 9 6 0 341.74 431.09 26.47 o 10 6 0 32.59 23.96 10.12 o 11 6 0 926.48 858.92 70.85 o 12 6 0 3.74 -1.13 7.46 o 13 6 0 58.60 36.56 8.98 o 14 6 0 0.89 -7.30 7.30 o 15 6 0 172.50 186.37 28.45 o 1 7 0 1268.92 1281.66 78.22 o 2 7 0 686.01 588.84 56.55 o 3 7 0 2833.81 2829.51 96.83 o 4 7 0 39.61 17.43 6.63 o 5 7 0 20.36 15.81 7.67 o 6 7 0 2480.17 2379.84 108.15 o 7 7 0 27.97 44.15 9.90 o 8 7 0 874.97 810.63 38.91 o 9 7 0 449.94 420.84 26.72 o 10 7 0 97.78 104.78 13.93 o 11 7 0 1062.00 1029.47 60.87 o 12 7 0 193.94 204.79 14.89 o 13 7 0 255.10 252.89 16.37 o 14 7 0 256.39 227.35 19.10 o 0 8 0 439.99 358.72 33.60 o 1 8 0 480.91 479.55 33.52 o 2 8 0 175.99 114.82 11.49 o 3 8 0 63.65 71.39 10.26 o 4 8 0 2618.68 2416.30 94.95 o 5 8 0 91.86 109.08 12.13 o 6 8 0 144.83 144.64 16.47 o 7 8 0 404.84 417.29 28.48 o 8 8 0 1139.32 1195.39 53.14 o 9 8 0 1783.16 1885.00 102.94 o 10 8 0 528.70 539.89 32.55 o 11 8 0 58.10 68.94 13.98 o 12 8 0 36.23 38.08 8.51 o 13 8 0 63.03 64.52 10.37 o 14 8 0 5.28 17.82 24.90 o 1 9 0 182.51 208.83 24.65 o 2 9 0 263.99 229.75 26.40 o 3 9 0 18.24 28.71 8.84 o 4 9 0 46.08 46.96 8.14 o 5 9 0 19.79 32.48 10.18 o 6 9 0 7.93 8.93 9.16 o 7 9 0 188.04 202.84 17.57 o 8 9 0 19.58 25.36 10.80 o 9 9 0 1368.85 1650.58 70.39 o 10 9 0 276.06 276.07 25.16 o 11 9 0 91.63 122.34 14.52 o 12 9 0 194.59 211.44 15.97 o 13 9 0 57.41 82.32 12.07 o 0 10 0 1164.19 1289.54 113.11 o 1 10 0 73.53 67.54 17.35 o 2 10 0 1261.01 1219.31 75.95 o 3 10 0 378.18 362.42 22.64 o 4 10 0 35.92 28.10 8.97 o 5 10 0 270.74 281.65 21.24 o 6 10 0 104.59 123.24 17.40 o 7 10 0 659.00 696.60 38.43 o 8 10 0 4.16 -5.45 9.90 o 9 10 0 246.84 234.31 19.98 o 10 10 0 96.88 106.90 19.64 o 11 10 0 2.79 -2.77 9.08 o 12 10 0 7.62 8.19 7.48 o 1 11 0 0.46 -12.80 13.08 o 2 11 0 105.45 107.25 14.04 o 3 11 0 139.63 167.64 17.31 o 4 11 0 227.38 203.85 16.86 o 5 11 0 1.64 5.17 11.98 o 6 11 0 51.15 42.91 14.63 o 7 11 0 0.18 -3.11 10.44 o 8 11 0 302.35 329.77 25.32 o 9 11 0 124.20 114.16 17.05 o 10 11 0 324.51 296.30 23.86 o 11 11 0 12.15 6.81 7.55 o 12 11 0 245.36 238.47 32.37 o 0 12 0 525.04 593.20 71.85 o 1 12 0 497.95 564.92 35.68 o 2 12 0 2865.56 3036.66 138.01 o 3 12 0 1005.19 1085.68 56.02 o 4 12 0 189.78 209.85 20.10 o 5 12 0 11.43 13.11 13.54 o 6 12 0 48.25 57.73 18.11 o 7 12 0 277.64 304.35 24.34 o 8 12 0 368.92 421.44 28.98 o 9 12 0 96.14 82.50 19.92 o 10 12 0 40.48 28.12 12.71 o 11 12 0 2.61 -4.14 8.20 o 1 13 0 0.05 6.07 7.17 o 2 13 0 102.09 88.38 14.49 o 3 13 0 418.89 408.94 30.35 o 4 13 0 18.69 48.57 18.86 o 5 13 0 16.68 4.73 19.92 o 6 13 0 285.04 279.76 28.35 o 7 13 0 43.19 73.26 13.00 o 8 13 0 222.25 215.02 44.10 o 9 13 0 621.80 566.17 54.77 o 10 13 0 134.35 102.43 17.07 o 0 14 0 154.62 131.65 18.82 o 1 14 0 168.29 185.72 16.07 o 2 14 0 301.03 278.73 21.66 o 3 14 0 77.83 86.88 17.45 o 4 14 0 843.83 894.30 49.41 o 5 14 0 1050.96 1057.27 66.95 o 6 14 0 253.95 286.56 27.61 o 7 14 0 8.28 6.18 29.17 o 8 14 0 85.56 6.40 26.32 o 1 15 0 4.55 9.41 7.46 o 2 15 0 643.82 617.58 38.97 o 3 15 0 0.25 -8.21 8.52 o 4 15 0 6.99 7.00 11.32 o 5 15 0 260.39 318.49 40.55 o 6 15 0 4.10 18.97 14.23 o 0 16 0 484.10 453.31 35.37 o 1 16 0 128.07 139.01 19.18 o 2 16 0 92.72 99.32 11.25 o 3 16 0 107.47 110.75 22.76 o 4 16 0 316.58 300.35 72.91 o 5 16 0 99.63 98.88 21.34 o -15 1 1 249.15 229.08 18.69 o -14 1 1 9.24 -8.58 9.36 o -13 1 1 16.13 10.19 10.27 o -12 1 1 1202.27 1169.97 51.00 o -11 1 1 43.80 37.20 9.21 o -10 1 1 7.06 8.71 7.07 o -9 1 1 94.37 88.92 9.90 o -8 1 1 159.20 145.15 12.19 o -7 1 1 66.81 77.46 10.85 o -6 1 1 1228.51 1384.39 82.74 o -5 1 1 1809.30 1875.67 105.63 o -4 1 1 125.93 131.23 14.06 o -3 1 1 766.74 785.96 32.36 o -2 1 1 324.73 357.10 15.64 o -1 1 1 1446.17 1531.61 66.26 o 0 1 1 748.04 751.40 28.54 o 1 1 1 41.73 43.26 3.07 o 2 1 1 1499.11 1609.98 60.64 o 3 1 1 1641.38 1696.71 64.99 o 4 1 1 2936.08 2964.27 112.48 o 5 1 1 916.25 1053.06 63.88 o 6 1 1 1606.11 1697.12 98.83 o 7 1 1 1033.88 955.29 42.39 o 8 1 1 14.14 19.97 6.29 o 9 1 1 85.42 83.98 8.82 o 10 1 1 364.64 385.48 20.50 o 11 1 1 46.70 42.61 10.03 o 12 1 1 139.84 165.68 17.95 o 13 1 1 40.80 44.16 13.22 o 14 1 1 82.90 74.03 15.23 o 15 1 1 146.73 158.49 15.91 o -15 2 1 0.09 12.39 10.64 o -14 2 1 0.08 -8.65 8.65 o -13 2 1 44.00 20.91 9.50 o -12 2 1 37.17 27.06 10.95 o -11 2 1 473.37 484.88 28.19 o -10 2 1 99.82 104.72 11.60 o -9 2 1 27.97 26.40 9.55 o -8 2 1 400.94 438.89 31.73 o -7 2 1 19.56 27.18 7.05 o -6 2 1 3196.36 3374.08 185.10 o -5 2 1 1875.77 1952.42 109.91 o -4 2 1 801.58 899.77 54.07 o -3 2 1 5896.20 6114.95 226.35 o -2 2 1 3012.04 3117.65 115.95 o -1 2 1 15044.73 14796.37 622.95 o 0 2 1 10994.04 10401.71 379.83 o 1 2 1 2766.99 2731.67 101.46 o 2 2 1 6727.56 7131.42 261.38 o 3 2 1 4668.21 4802.00 178.08 o 4 2 1 532.20 541.41 25.04 o 5 2 1 7748.83 8078.07 425.74 o 6 2 1 1748.28 1964.35 113.65 o 7 2 1 31.44 44.91 10.22 o 8 2 1 652.83 583.94 24.14 o 9 2 1 276.62 303.77 16.96 o 10 2 1 1223.46 1235.94 52.60 o 11 2 1 428.46 416.33 24.60 o 12 2 1 0.10 0.29 7.66 o 13 2 1 345.87 373.28 24.29 o 14 2 1 25.28 38.27 12.99 o 15 2 1 35.16 4.28 12.93 o -15 3 1 78.30 83.75 10.17 o -14 3 1 547.17 540.08 29.76 o -13 3 1 37.30 43.72 11.29 o -12 3 1 964.16 856.53 97.33 o -11 3 1 3647.70 3357.51 244.88 o -10 3 1 821.85 868.95 46.38 o -9 3 1 1594.06 1501.57 67.85 o -8 3 1 25.38 23.70 7.36 o -7 3 1 754.84 757.64 32.38 o -6 3 1 2618.04 2802.99 156.68 o -5 3 1 174.33 188.66 20.83 o -4 3 1 33.94 7.82 6.83 o -3 3 1 1434.34 1569.39 87.02 o -2 3 1 1289.90 1356.30 53.08 o -1 3 1 5043.00 5029.11 186.07 o 0 3 1 6622.97 6638.64 282.52 o 1 3 1 12.17 7.16 3.51 o 2 3 1 418.83 455.02 33.07 o 3 3 1 397.40 464.00 21.47 o 4 3 1 81.60 87.52 10.57 o 5 3 1 1223.00 1369.00 81.21 o 6 3 1 377.94 405.59 32.72 o 7 3 1 132.83 92.27 10.57 o 8 3 1 1214.89 1160.34 56.52 o 9 3 1 581.82 561.91 28.43 o 10 3 1 5686.22 5794.17 218.16 o 11 3 1 20.32 12.45 8.03 o 12 3 1 248.32 201.61 14.86 o 13 3 1 929.99 924.76 37.91 o 14 3 1 60.12 77.50 19.51 o 15 3 1 701.29 742.08 84.30 o -15 4 1 68.68 62.68 9.70 o -14 4 1 117.30 149.94 14.32 o -13 4 1 4.93 -2.28 12.88 o -12 4 1 333.81 310.50 19.09 o -11 4 1 759.11 752.25 63.35 o -10 4 1 735.92 734.58 35.57 o -9 4 1 416.45 418.55 24.89 o -8 4 1 16.73 17.35 8.53 o -7 4 1 395.90 407.13 26.56 o -6 4 1 747.70 739.44 36.73 o -5 4 1 2311.91 2435.48 136.31 o -4 4 1 56.22 48.34 12.80 o -3 4 1 192.00 228.90 20.98 o -2 4 1 2221.91 2138.83 165.03 o -1 4 1 5164.95 5124.56 220.50 o 0 4 1 33.07 44.95 6.10 o 1 4 1 5881.27 6094.25 226.17 o 2 4 1 1030.57 1137.47 46.40 o 3 4 1 220.83 211.19 15.68 o 4 4 1 3230.11 3338.96 181.08 o 5 4 1 875.21 959.40 69.00 o 6 4 1 433.70 472.64 23.73 o 7 4 1 1044.50 1028.34 43.82 o 8 4 1 223.99 272.22 18.75 o 9 4 1 3328.02 3467.80 134.26 o 10 4 1 409.94 431.29 22.44 o 11 4 1 159.21 159.99 18.35 o 12 4 1 181.81 190.56 15.80 o 13 4 1 158.86 158.59 13.81 o 14 4 1 17.65 23.83 9.26 o 15 4 1 4.79 21.30 13.32 o -15 5 1 270.41 293.82 23.71 o -14 5 1 71.38 62.43 11.36 o -13 5 1 73.85 88.31 11.82 o -12 5 1 26.74 27.49 13.73 o -11 5 1 1.46 1.53 9.06 o -10 5 1 198.53 215.99 17.68 o -9 5 1 51.87 43.01 9.39 o -8 5 1 1004.12 1038.60 45.41 o -7 5 1 1496.29 1488.82 60.90 o -6 5 1 37.01 44.33 8.31 o -5 5 1 1302.22 1394.35 73.46 o -4 5 1 43.75 54.48 13.08 o -3 5 1 420.60 448.57 32.92 o -2 5 1 288.96 290.94 35.57 o -1 5 1 312.52 313.71 36.28 o 0 5 1 545.50 654.17 41.48 o 1 5 1 63.10 64.36 10.81 o 2 5 1 38.73 26.56 7.72 o 3 5 1 225.60 180.20 15.83 o 4 5 1 932.80 1078.03 66.89 o 5 5 1 21.66 22.90 8.05 o 6 5 1 2565.49 2635.68 92.69 o 7 5 1 9.24 18.38 7.83 o 8 5 1 273.96 284.77 19.63 o 9 5 1 279.22 318.28 21.57 o 10 5 1 139.47 141.55 12.79 o 11 5 1 22.27 4.23 7.87 o 12 5 1 85.89 105.98 12.13 o 13 5 1 165.38 153.81 14.42 o 14 5 1 916.35 1024.67 44.42 o 15 5 1 26.97 23.47 23.47 o -15 6 1 5.20 5.69 16.36 o -14 6 1 97.71 93.16 11.17 o -13 6 1 0.19 2.30 7.82 o -12 6 1 136.43 127.74 14.31 o -11 6 1 189.31 193.14 17.28 o -10 6 1 72.95 69.33 11.16 o -9 6 1 185.80 199.23 17.11 o -8 6 1 125.54 124.34 13.03 o -7 6 1 808.56 760.17 35.28 o -6 6 1 331.60 388.32 21.32 o -5 6 1 394.66 451.32 21.00 o -4 6 1 2210.10 2340.95 107.45 o -3 6 1 119.33 150.10 27.03 o -2 6 1 177.54 142.27 25.61 o -1 6 1 186.22 185.66 20.37 o 0 6 1 20.82 44.96 11.81 o 1 6 1 155.23 112.39 15.84 o 2 6 1 0.79 -5.31 12.09 o 3 6 1 5174.61 5689.91 247.46 o 4 6 1 690.97 671.24 29.19 o 5 6 1 645.53 714.56 35.31 o 6 6 1 1330.55 1353.85 64.89 o 7 6 1 381.21 423.34 26.39 o 8 6 1 197.74 185.23 16.39 o 9 6 1 46.47 52.30 10.99 o 10 6 1 1626.84 1014.45 107.66 o 11 6 1 11.31 2.72 8.14 o 12 6 1 451.97 536.76 30.71 o 13 6 1 0.92 18.79 8.24 o 14 6 1 45.28 44.01 9.34 o -14 7 1 108.89 112.31 10.04 o -13 7 1 0.46 -0.48 6.96 o -12 7 1 290.14 299.95 21.22 o -11 7 1 89.87 78.68 11.91 o -10 7 1 309.27 249.50 20.18 o -9 7 1 59.59 68.52 12.39 o -8 7 1 27.75 29.35 10.02 o -7 7 1 2.09 -3.27 9.30 o -6 7 1 12.73 11.32 8.06 o -5 7 1 0.03 -2.04 7.22 o -4 7 1 75.59 76.66 10.90 o -3 7 1 304.41 325.91 30.68 o -2 7 1 59.71 62.36 15.15 o -1 7 1 254.45 303.75 41.97 o 0 7 1 1020.14 1213.27 74.18 o 1 7 1 869.44 966.12 72.56 o 2 7 1 287.39 316.15 19.85 o 3 7 1 348.89 330.75 21.08 o 4 7 1 8.36 1.81 7.00 o 5 7 1 129.69 108.08 13.93 o 6 7 1 21.31 16.42 9.06 o 7 7 1 150.66 194.33 19.52 o 8 7 1 320.86 390.93 29.32 o 9 7 1 62.65 59.59 21.42 o 10 7 1 77.91 72.62 13.80 o 11 7 1 174.98 150.25 16.33 o 12 7 1 18.69 18.56 9.20 o 13 7 1 98.60 116.87 12.18 o 14 7 1 23.39 22.87 8.47 o -14 8 1 74.89 60.98 12.64 o -13 8 1 2.70 16.63 7.09 o -12 8 1 76.54 83.92 11.20 o -11 8 1 128.61 135.14 14.98 o -10 8 1 78.28 82.69 12.91 o -9 8 1 249.57 230.56 19.47 o -8 8 1 30.06 30.76 10.40 o -7 8 1 134.55 142.77 19.00 o -6 8 1 6.63 9.59 8.58 o -5 8 1 152.96 157.12 14.22 o -4 8 1 1937.53 1696.05 60.54 o -3 8 1 278.72 318.00 19.10 o -2 8 1 270.72 274.22 20.10 o -1 8 1 125.69 156.70 12.26 o 0 8 1 388.43 362.59 23.64 o 1 8 1 2022.22 1978.21 80.64 o 2 8 1 155.13 236.86 19.61 o 3 8 1 959.45 838.78 44.53 o 4 8 1 1533.36 1838.52 86.49 o 5 8 1 218.87 247.84 21.36 o 6 8 1 365.08 387.43 28.32 o 7 8 1 517.53 509.62 34.93 o 8 8 1 1.01 3.95 10.63 o 9 8 1 89.38 67.07 13.90 o 10 8 1 87.09 62.59 10.86 o 11 8 1 21.76 4.70 10.29 o 12 8 1 0.53 -8.17 8.17 o 13 8 1 200.56 230.84 16.52 o -13 9 1 149.40 149.38 11.83 o -12 9 1 108.65 81.67 15.17 o -11 9 1 30.42 62.96 10.34 o -10 9 1 11.11 22.77 9.14 o -9 9 1 2439.55 2498.64 89.94 o -8 9 1 840.71 861.22 42.19 o -7 9 1 72.98 91.54 12.84 o -6 9 1 270.59 317.63 25.14 o -5 9 1 0.71 3.59 9.13 o -4 9 1 1900.78 1850.29 66.33 o -3 9 1 237.74 218.29 28.65 o -2 9 1 572.47 577.64 32.87 o -1 9 1 458.90 414.15 30.73 o 0 9 1 163.31 141.56 21.37 o 1 9 1 449.78 506.82 41.67 o 2 9 1 105.45 75.15 16.80 o 3 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