data_2019835 _cell_angle_alpha 90.000 _cell_angle_beta 100.174 _cell_angle_gamma 90.000 _cell_length_a 12.6068 _cell_length_b 9.9798 _cell_length_c 22.7581 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file hb7359Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' SI1GUJ_0m in C2/c white prism' _shelx_refln_list_code 4 _shelx_f_calc_maximum 441.02 _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' '-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 2 0 0 106137.71 102725.34 2495.81 o 4 0 0 3850.06 3731.43 75.48 o 6 0 0 11196.98 10378.97 192.07 o 8 0 0 18129.95 17238.81 312.03 o 10 0 0 10214.78 9749.50 200.82 o 12 0 0 1490.15 1198.50 136.29 o 14 0 0 13.49 -22.13 24.15 o 1 1 0 2166.67 2300.32 22.71 o 3 1 0 66204.46 65041.21 772.42 o 5 1 0 76579.83 76049.54 891.52 o 7 1 0 16295.28 15050.34 192.52 o 9 1 0 69.40 30.85 14.03 o 11 1 0 5924.04 5663.33 96.24 o 13 1 0 4789.70 4873.27 94.09 o 15 1 0 1655.48 1639.37 67.82 o 0 2 0 12775.05 12676.01 350.73 o 2 2 0 28714.46 29980.29 336.19 o 4 2 0 389.46 379.84 13.08 o 6 2 0 7562.76 7430.72 101.96 o 8 2 0 23959.13 23371.09 291.39 o 10 2 0 9688.47 9187.01 136.48 o 12 2 0 1843.51 1445.87 57.59 o 14 2 0 13.87 -30.60 20.40 o 1 3 0 827.59 751.33 11.48 o 3 3 0 11179.41 11379.85 211.01 o 5 3 0 14446.64 14393.93 178.90 o 7 3 0 5784.78 5120.08 79.97 o 9 3 0 11.97 -28.59 19.06 o 11 3 0 120.09 153.72 29.94 o 13 3 0 756.35 804.32 58.62 o 15 3 0 412.58 441.16 52.51 o 0 4 0 126.54 178.01 55.28 o 2 4 0 16.42 42.87 11.91 o 4 4 0 64.43 23.38 7.97 o 6 4 0 274.30 275.10 17.88 o 8 4 0 177.16 126.35 23.72 o 10 4 0 760.80 699.05 42.83 o 12 4 0 8.78 -41.41 27.61 o 14 4 0 43.50 0.27 28.21 o 1 5 0 1021.64 1152.52 24.84 o 3 5 0 797.25 989.55 40.95 o 5 5 0 1255.46 1115.88 110.06 o 7 5 0 1621.76 1472.51 72.46 o 9 5 0 110.50 94.72 17.26 o 11 5 0 323.86 324.64 60.79 o 13 5 0 59.21 228.40 42.31 o 0 6 0 29280.31 31436.04 494.59 o 2 6 0 3467.23 3307.86 158.48 o 4 6 0 11.24 14.61 15.43 o 6 6 0 21.01 38.56 10.63 o 8 6 0 4158.91 4065.27 77.13 o 10 6 0 3004.65 2937.63 82.01 o 12 6 0 297.99 267.23 45.01 o 1 7 0 4561.64 4678.83 60.10 o 3 7 0 13617.27 13785.09 175.77 o 5 7 0 15908.51 15750.95 213.26 o 7 7 0 2337.59 1882.33 74.36 o 9 7 0 283.50 222.59 26.97 o 11 7 0 650.24 673.70 63.16 o 13 7 0 1345.48 1318.76 61.17 o 0 8 0 17006.64 17455.78 403.22 o 2 8 0 9030.67 9315.31 135.46 o 4 8 0 2.43 -11.97 7.98 o 6 8 0 2419.12 2493.16 61.68 o 8 8 0 5112.18 5076.62 107.19 o 10 8 0 3581.54 3454.44 90.37 o 12 8 0 341.89 258.20 34.90 o 1 9 0 896.34 912.83 54.48 o 3 9 0 6467.11 6522.14 145.28 o 5 9 0 8269.56 8424.00 145.11 o 7 9 0 3750.34 3537.50 83.17 o 9 9 0 2.37 -22.15 14.77 o 11 9 0 414.72 366.51 41.21 o 0 10 0 6611.94 6498.12 255.43 o 2 10 0 4302.92 4428.14 106.22 o 4 10 0 368.54 370.97 23.56 o 6 10 0 832.10 845.99 37.37 o 8 10 0 2254.50 2271.49 66.87 o 1 11 0 218.65 215.40 59.09 o 3 11 0 2157.53 2304.02 73.81 o 5 11 0 1656.09 1720.01 172.51 o 7 11 0 254.02 209.71 27.53 o 0 12 0 739.41 787.25 97.21 o 2 12 0 370.67 432.70 78.15 o 4 12 0 141.03 111.41 28.59 o -15 1 1 407.09 436.51 42.12 o -13 1 1 847.84 1032.45 45.49 o -11 1 1 432.08 570.27 37.05 o -9 1 1 11.28 -31.45 20.97 o -7 1 1 4829.40 4642.28 74.57 o -5 1 1 4981.15 4622.61 67.89 o -3 1 1 14866.36 14972.74 179.42 o -1 1 1 37.96 22.25 2.37 o 1 1 1 63063.68 63664.09 519.58 o 3 1 1 57650.02 56143.23 669.98 o 5 1 1 18047.35 19162.63 233.74 o 7 1 1 567.31 364.63 21.36 o 9 1 1 240.97 231.04 19.03 o 11 1 1 3.30 47.72 17.75 o 13 1 1 352.05 508.01 35.00 o 15 1 1 29.21 76.50 29.67 o -14 2 1 103.18 18.36 24.56 o -12 2 1 1337.14 1067.53 53.53 o -10 2 1 7225.47 6778.60 109.09 o -8 2 1 9383.71 9197.89 129.11 o -6 2 1 14487.42 15113.88 189.65 o -4 2 1 1813.23 1764.64 47.46 o -2 2 1 53099.33 52477.09 584.71 o 0 2 1 28062.34 28931.61 349.84 o 2 2 1 18444.01 19173.58 184.91 o 4 2 1 7171.43 7372.20 130.69 o 6 2 1 15364.24 14677.78 184.89 o 8 2 1 12095.40 11656.39 157.48 o 10 2 1 3905.26 3756.94 73.34 o 12 2 1 1027.80 880.08 45.85 o 14 2 1 118.15 49.74 24.05 o -15 3 1 1186.30 1085.54 69.41 o -13 3 1 3849.53 3581.75 167.74 o -11 3 1 249.47 296.52 28.97 o -9 3 1 822.37 627.56 28.32 o -7 3 1 24172.82 24067.51 295.43 o -5 3 1 76445.70 76592.26 906.31 o -3 3 1 29694.64 29478.15 462.53 o -1 3 1 3868.63 4059.68 57.90 o 1 3 1 4429.70 4669.06 48.77 o 3 3 1 47913.08 49607.06 600.96 o 5 3 1 38267.00 38684.45 456.51 o 7 3 1 8890.26 8815.97 123.26 o 9 3 1 17.01 -5.58 18.98 o 11 3 1 5454.67 5144.67 105.60 o 13 3 1 2663.18 2592.20 173.46 o 15 3 1 1206.99 1144.60 70.75 o -14 4 1 80.70 16.55 29.56 o -12 4 1 1515.40 1320.68 68.74 o -10 4 1 9021.99 8632.68 158.52 o -8 4 1 18376.98 18427.78 241.29 o -6 4 1 3796.60 3429.50 52.08 o -4 4 1 12086.69 12418.52 133.08 o -2 4 1 63304.24 66074.88 1363.24 o 0 4 1 57779.66 60085.23 1443.92 o 2 4 1 55486.90 57667.30 608.32 o 4 4 1 3135.33 3512.07 39.84 o 6 4 1 26610.10 25612.29 485.32 o 8 4 1 16275.03 16423.10 246.12 o 10 4 1 5003.39 4658.33 96.81 o 12 4 1 1656.78 1528.23 70.05 o 14 4 1 17.40 10.04 27.61 o -13 5 1 3404.36 3461.36 97.41 o -11 5 1 2470.37 2414.66 72.40 o -9 5 1 729.85 567.21 35.48 o -7 5 1 13325.61 13246.83 149.66 o -5 5 1 32115.45 32454.68 561.64 o -3 5 1 19477.93 20449.00 400.32 o -1 5 1 240.43 185.52 7.99 o 1 5 1 13602.09 14017.17 151.04 o 3 5 1 31867.05 33001.69 479.26 o 5 5 1 17573.28 17744.68 232.79 o 7 5 1 9451.41 9232.37 120.47 o 9 5 1 51.36 52.33 17.86 o 11 5 1 2439.69 2428.12 73.26 o 13 5 1 4091.05 3890.38 104.79 o -14 6 1 2.26 -31.73 21.15 o -12 6 1 2181.77 1967.50 70.83 o -10 6 1 5587.34 5387.61 116.64 o -8 6 1 6911.50 6820.48 129.15 o -6 6 1 1211.99 1212.55 42.71 o -4 6 1 2835.69 2708.53 40.05 o -2 6 1 27663.92 29391.42 477.24 o 0 6 1 41521.95 43634.77 526.97 o 2 6 1 11925.01 12219.03 240.74 o 4 6 1 181.76 143.59 8.86 o 6 6 1 3946.92 3717.10 66.03 o 8 6 1 5719.56 5664.29 97.78 o 10 6 1 5163.91 4866.26 109.46 o 12 6 1 688.60 642.97 48.01 o -13 7 1 544.66 640.19 47.78 o -11 7 1 497.33 488.11 39.95 o -9 7 1 16.46 -23.88 15.92 o -7 7 1 848.10 619.98 43.07 o -5 7 1 9330.44 9391.50 156.56 o -3 7 1 9781.05 9700.41 135.54 o -1 7 1 757.55 682.85 35.69 o 1 7 1 3307.19 3179.28 57.68 o 3 7 1 7685.11 7581.86 103.12 o 5 7 1 2310.47 2223.55 121.61 o 7 7 1 1546.88 1459.18 70.32 o 9 7 1 15.48 -8.52 15.61 o 11 7 1 591.14 544.09 40.93 o 13 7 1 507.97 546.14 46.19 o -12 8 1 1.95 -23.68 26.77 o -10 8 1 373.80 463.28 86.28 o -8 8 1 803.20 834.56 43.24 o -6 8 1 7.71 14.10 14.09 o -4 8 1 36.69 3.68 9.91 o -2 8 1 52.81 130.32 31.45 o 0 8 1 855.63 797.37 53.69 o 2 8 1 1225.28 1101.48 64.93 o 4 8 1 484.72 464.07 23.16 o 6 8 1 115.43 144.22 19.79 o 8 8 1 1101.34 1185.89 53.52 o 10 8 1 457.53 476.93 39.95 o 12 8 1 38.69 -7.06 25.29 o -11 9 1 4.24 2.58 20.56 o -9 9 1 5.84 -35.74 23.83 o -7 9 1 12.16 -9.11 57.61 o -5 9 1 474.85 573.98 94.40 o -3 9 1 5.13 15.38 24.78 o -1 9 1 140.38 113.91 26.05 o 1 9 1 55.63 35.52 22.21 o 3 9 1 41.13 179.18 51.47 o 5 9 1 889.30 914.23 59.09 o 7 9 1 9.17 -48.70 35.25 o 9 9 1 15.38 -23.71 15.80 o 11 9 1 11.95 21.05 20.94 o -8 10 1 642.53 658.31 40.26 o -6 10 1 42.36 63.37 16.15 o -4 10 1 504.28 433.16 25.01 o -2 10 1 882.76 805.04 62.90 o 0 10 1 659.94 694.85 58.53 o 2 10 1 1170.27 1101.30 57.19 o 4 10 1 810.22 713.73 28.43 o 6 10 1 1042.54 1066.06 41.25 o 8 10 1 275.91 310.20 30.92 o -7 11 1 590.63 526.95 36.78 o -5 11 1 1984.59 2094.36 79.09 o -3 11 1 1212.03 1333.18 55.12 o -1 11 1 103.41 61.95 29.65 o 1 11 1 388.98 331.67 64.81 o 3 11 1 1726.85 1821.79 66.20 o 5 11 1 1216.06 1226.47 62.63 o 7 11 1 408.70 318.09 29.52 o -4 12 1 138.84 121.82 25.40 o -2 12 1 1554.88 1559.24 123.90 o 0 12 1 2294.63 2359.82 106.46 o 2 12 1 1275.52 1387.69 118.18 o 4 12 1 0.75 -25.82 17.21 o -16 0 2 213.56 217.30 61.00 o -14 0 2 204.84 148.80 35.70 o -12 0 2 7337.12 7022.33 167.14 o -10 0 2 15206.43 14234.48 274.29 o -8 0 2 12750.62 12130.76 229.81 o -6 0 2 2345.07 2456.61 71.48 o -4 0 2 3857.24 3317.83 68.74 o 0 0 2 59285.44 58339.05 761.16 o 2 0 2 17012.98 16593.89 371.70 o 4 0 2 1648.60 1701.24 43.13 o 6 0 2 18850.36 18149.49 317.42 o 8 0 2 29708.45 28496.80 494.66 o 10 0 2 16197.57 15901.89 300.56 o 12 0 2 716.27 619.54 46.49 o 14 0 2 151.04 108.57 30.91 o -15 1 2 2271.19 2328.39 78.50 o -13 1 2 3779.60 3898.66 82.63 o -11 1 2 1543.29 1422.89 44.85 o -9 1 2 3937.61 3629.42 66.94 o -7 1 2 33604.47 33764.81 406.97 o -5 1 2 41888.50 40881.01 482.26 o -3 1 2 36525.46 37053.90 543.27 o -1 1 2 6485.34 6520.02 49.84 o 1 1 2 51791.05 51074.88 440.57 o 3 1 2 42392.24 40058.68 525.61 o 5 1 2 24842.41 22168.49 268.05 o 7 1 2 10325.32 10045.52 134.85 o 9 1 2 1246.58 1067.74 32.59 o 11 1 2 4515.91 4380.03 81.48 o 13 1 2 5290.02 5173.13 114.45 o 15 1 2 1582.87 1648.95 67.86 o -14 2 2 36.04 -32.93 21.96 o -12 2 2 2113.25 1899.72 66.74 o -10 2 2 9481.35 8993.74 134.37 o -8 2 2 8465.10 8218.12 117.44 o -6 2 2 307.84 374.12 23.66 o -4 2 2 14861.03 15822.11 175.40 o -2 2 2 18527.32 19014.76 150.67 o 0 2 2 131390.48 127155.71 1260.29 o 2 2 2 33872.75 35112.03 322.81 o 4 2 2 927.69 870.24 19.76 o 6 2 2 12950.26 11864.57 152.94 o 8 2 2 16117.58 15425.75 200.37 o 10 2 2 5772.43 5444.25 91.92 o 12 2 2 102.27 54.59 23.06 o 14 2 2 118.53 81.58 24.88 o -15 3 2 287.78 319.61 53.37 o -13 3 2 641.50 695.40 160.12 o -11 3 2 1238.35 1165.72 42.62 o -9 3 2 100.18 2.13 14.43 o -7 3 2 9867.52 9419.73 116.74 o -5 3 2 19316.85 19679.60 218.09 o -3 3 2 4225.16 3972.92 49.40 o -1 3 2 1563.76 1933.26 39.89 o 1 3 2 9197.93 9429.30 80.83 o 3 3 2 19963.61 20941.74 210.56 o 5 3 2 30956.90 32134.28 349.85 o 7 3 2 2099.20 1571.35 36.83 o 9 3 2 33.77 30.30 11.32 o 11 3 2 765.21 818.77 42.18 o 13 3 2 604.51 713.52 57.27 o 15 3 2 349.59 372.19 50.42 o -14 4 2 4.94 -16.20 28.31 o -12 4 2 326.71 240.07 52.42 o -10 4 2 744.99 668.92 42.15 o -8 4 2 603.61 683.22 34.67 o -6 4 2 2404.91 2376.61 40.28 o -4 4 2 11.88 -2.68 8.81 o -2 4 2 1122.10 1028.27 36.85 o 0 4 2 1318.37 1440.25 33.96 o 2 4 2 852.65 924.91 18.91 o 4 4 2 578.11 598.32 12.80 o 6 4 2 216.18 282.24 18.88 o 8 4 2 534.32 576.04 28.68 o 10 4 2 136.36 140.37 66.72 o 12 4 2 401.53 291.58 38.40 o 14 4 2 29.46 3.32 26.26 o -13 5 2 22.20 180.22 37.67 o -11 5 2 531.63 570.73 38.82 o -9 5 2 39.40 -17.86 28.14 o -7 5 2 284.23 211.44 24.72 o -5 5 2 782.78 660.85 42.54 o -3 5 2 166.84 206.04 16.93 o -1 5 2 297.87 416.15 11.26 o 1 5 2 2522.38 2427.95 32.36 o 3 5 2 610.79 603.85 50.30 o 5 5 2 3023.72 3086.53 44.33 o 7 5 2 2.19 3.30 37.69 o 9 5 2 332.47 321.62 42.11 o 11 5 2 0.39 147.70 27.12 o 13 5 2 47.92 177.11 48.03 o -14 6 2 40.75 2.08 25.01 o -12 6 2 1378.69 1238.99 86.72 o -10 6 2 2430.92 2400.73 133.64 o -8 6 2 430.96 571.33 36.19 o -6 6 2 483.39 475.72 20.20 o -4 6 2 761.66 627.45 25.81 o -2 6 2 10051.34 10957.92 135.85 o 0 6 2 3097.07 3109.83 65.47 o 2 6 2 1147.44 1284.82 19.81 o 4 6 2 9.87 44.10 8.80 o 6 6 2 2345.01 2268.65 40.32 o 8 6 2 4179.44 4194.49 79.86 o 10 6 2 1784.82 1828.83 65.79 o 12 6 2 49.56 -5.03 21.79 o -13 7 2 960.13 927.12 52.92 o -11 7 2 273.88 260.20 31.48 o -9 7 2 990.72 883.87 42.63 o -7 7 2 14285.27 13634.85 222.30 o -5 7 2 8044.59 8385.01 126.89 o -3 7 2 8892.76 9129.74 111.52 o -1 7 2 252.92 342.55 9.46 o 1 7 2 10344.75 10718.69 120.41 o 3 7 2 9120.48 9300.44 124.00 o 5 7 2 3618.69 3711.92 105.93 o 7 7 2 3466.82 3426.02 78.51 o 9 7 2 49.52 75.74 19.35 o 11 7 2 929.53 888.87 47.33 o 13 7 2 1115.05 1079.60 56.49 o -12 8 2 1647.56 1553.71 64.99 o -10 8 2 3864.43 3687.72 93.81 o -8 8 2 3383.48 3374.96 81.02 o -6 8 2 1674.38 1569.14 55.63 o -4 8 2 2304.40 2281.27 58.05 o -2 8 2 13150.52 13237.85 191.53 o 0 8 2 17797.44 18417.04 217.38 o 2 8 2 2277.76 2314.17 52.04 o 4 8 2 530.72 466.55 23.07 o 6 8 2 1611.08 1590.62 48.31 o 8 8 2 5216.03 5147.88 108.92 o 10 8 2 2245.75 1938.38 67.44 o 12 8 2 341.34 302.15 34.91 o -11 9 2 496.16 498.98 40.45 o -9 9 2 441.76 358.80 34.49 o -7 9 2 5602.78 5392.31 109.43 o -5 9 2 8407.69 8284.98 142.67 o -3 9 2 3349.19 3269.34 87.07 o -1 9 2 109.29 121.08 21.80 o 1 9 2 1715.27 1799.19 54.76 o 3 9 2 9333.92 9128.16 148.19 o 5 9 2 13318.19 12667.24 204.51 o 7 9 2 1286.02 1206.05 62.13 o 9 9 2 40.84 5.67 16.96 o -8 10 2 1748.71 1713.74 56.95 o -6 10 2 312.79 301.68 25.35 o -4 10 2 1200.19 1057.83 35.28 o -2 10 2 5707.90 5703.14 130.38 o 0 10 2 6916.73 6638.16 183.29 o 2 10 2 3687.28 3773.13 95.54 o 4 10 2 51.51 37.96 12.60 o 6 10 2 2373.43 2411.64 62.27 o 8 10 2 2521.04 2448.49 122.88 o -7 11 2 454.61 413.33 34.97 o -5 11 2 2327.81 2466.42 86.28 o -3 11 2 1488.22 1587.62 59.58 o -1 11 2 267.04 256.12 41.78 o 1 11 2 854.15 840.62 89.59 o 3 11 2 2876.72 2923.26 87.73 o 5 11 2 885.99 907.22 61.00 o 7 11 2 200.87 161.88 23.07 o -4 12 2 41.42 43.84 22.16 o -2 12 2 670.51 730.06 93.40 o 0 12 2 518.95 558.51 83.87 o 2 12 2 360.38 417.45 80.06 o 4 12 2 5.50 -12.67 17.21 o -15 1 3 262.31 372.93 43.87 o -13 1 3 225.49 350.15 29.97 o -11 1 3 111.36 124.55 18.77 o -9 1 3 803.47 545.89 28.57 o -7 1 3 81.55 194.66 62.51 o -5 1 3 17969.25 18966.49 212.39 o -3 1 3 12528.82 13248.72 128.09 o -1 1 3 19109.17 19539.84 138.22 o 1 1 3 3589.10 3668.51 34.52 o 3 1 3 2729.88 3037.08 80.50 o 5 1 3 822.65 833.10 42.95 o 7 1 3 4140.98 4123.64 66.68 o 9 1 3 942.32 1025.76 32.61 o 11 1 3 1942.05 2031.71 53.10 o 13 1 3 768.94 986.83 51.72 o 15 1 3 149.07 198.98 32.97 o -14 2 3 445.51 423.99 40.69 o -12 2 3 3977.03 3942.10 95.75 o -10 2 3 3507.20 3508.64 63.91 o -8 2 3 3276.52 3184.43 60.35 o -6 2 3 186.24 235.96 12.75 o -4 2 3 342.22 276.99 10.23 o -2 2 3 7959.52 8621.65 68.38 o 0 2 3 62116.17 62892.50 572.01 o 2 2 3 40259.54 41794.80 342.16 o 4 2 3 324.38 339.95 14.87 o 6 2 3 11254.32 10982.00 143.18 o 8 2 3 12511.06 12226.05 164.15 o 10 2 3 3582.01 3445.85 92.72 o 12 2 3 22.55 -8.90 17.61 o 14 2 3 531.40 625.45 55.77 o -15 3 3 1495.41 1461.91 78.77 o -13 3 3 1210.17 1387.01 131.53 o -11 3 3 968.53 935.35 36.18 o -9 3 3 2360.95 2168.46 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