data_2019604 _cell_angle_alpha 90.000 _cell_angle_beta 104.388 _cell_angle_gamma 90.000 _cell_length_a 7.5190 _cell_length_b 13.2464 _cell_length_c 11.5073 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7093 _[local]_cod_data_source_file fa33441sup2.hkl _[local]_cod_data_source_block 1 _shelx_title ' db002 in I2/a 15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 431.31 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 22714.18 22570.43 279.12 o 4 0 0 81406.94 71731.75 1239.81 o 6 0 0 27940.77 27315.79 373.93 o 8 0 0 14335.62 14202.07 198.86 o 10 0 0 17373.27 17644.81 344.11 o 1 1 0 105965.34 101481.55 1848.85 o 3 1 0 70476.74 64641.72 1054.10 o 5 1 0 31483.49 29939.21 262.81 o 7 1 0 13430.22 13290.09 134.06 o 9 1 0 10490.13 10469.44 132.39 o 0 2 0 70272.30 87055.55 3217.38 o 2 2 0 30543.42 31462.96 346.86 o 4 2 0 12631.62 12458.20 100.25 o 6 2 0 17355.80 17189.93 149.75 o 8 2 0 7636.16 7541.76 80.33 o 10 2 0 5771.40 5838.91 83.22 o 1 3 0 10808.89 11275.32 83.30 o 3 3 0 45281.73 44325.41 428.35 o 5 3 0 5163.80 5056.43 46.34 o 7 3 0 8408.23 8251.89 90.06 o 9 3 0 2223.08 2308.17 38.59 o 0 4 0 2545.97 2593.47 61.72 o 2 4 0 8852.00 8817.24 69.95 o 4 4 0 3424.51 3488.40 33.57 o 6 4 0 850.86 899.19 17.31 o 8 4 0 2637.74 2651.15 36.26 o 10 4 0 209.19 262.73 18.80 o 1 5 0 19285.67 20190.73 224.39 o 3 5 0 422.32 414.28 7.98 o 5 5 0 5739.40 5640.43 55.51 o 7 5 0 58.88 114.71 8.52 o 9 5 0 782.77 805.15 25.22 o 0 6 0 40804.58 42770.01 670.02 o 2 6 0 23218.48 23364.82 216.54 o 4 6 0 10512.18 10406.84 91.61 o 6 6 0 7267.75 7180.52 73.38 o 8 6 0 4597.66 4609.22 62.96 o 1 7 0 26695.32 27292.59 279.87 o 3 7 0 37248.73 38007.14 359.83 o 5 7 0 19472.54 19526.12 174.52 o 7 7 0 8380.89 8544.73 95.80 o 9 7 0 7052.53 7057.07 91.48 o 0 8 0 17534.94 17545.20 246.33 o 2 8 0 78123.68 79794.95 752.57 o 4 8 0 19169.86 19486.94 184.83 o 6 8 0 17995.59 18104.14 183.71 o 8 8 0 17988.59 18462.94 196.23 o 1 9 0 32926.16 33120.52 442.03 o 3 9 0 57061.55 58452.97 550.41 o 5 9 0 16065.39 15829.21 162.94 o 7 9 0 18207.91 18166.18 211.43 o 0 10 0 33148.90 32621.88 451.76 o 2 10 0 34195.99 34151.64 336.60 o 4 10 0 17170.80 17297.03 175.85 o 6 10 0 15067.12 14814.35 159.17 o 8 10 0 11899.69 12051.31 145.13 o 1 11 0 20231.12 19726.89 181.94 o 3 11 0 11657.27 11299.52 116.06 o 5 11 0 11328.02 11391.44 125.70 o 7 11 0 5559.45 5579.17 75.32 o 0 12 0 22011.91 21335.09 300.16 o 2 12 0 162.00 165.66 8.74 o 4 12 0 5337.70 5177.41 64.38 o 6 12 0 2188.54 2211.98 36.78 o 1 13 0 109.27 149.02 9.11 o 3 13 0 586.86 617.46 18.13 o 5 13 0 776.52 786.10 23.11 o 7 13 0 11.50 32.96 14.06 o 0 14 0 1769.12 1665.57 37.89 o 2 14 0 2145.88 2224.96 31.38 o 4 14 0 591.01 601.80 21.34 o 6 14 0 188.74 192.27 15.13 o 1 15 0 8089.40 7969.55 85.62 o 3 15 0 4550.50 4569.45 57.05 o 5 15 0 3445.29 3468.16 48.96 o 0 16 0 24416.37 23900.83 326.66 o 2 16 0 9562.84 9763.29 114.90 o 4 16 0 7786.22 7775.44 93.98 o 1 17 0 16012.43 15981.97 179.46 o 3 17 0 6899.65 6963.73 87.44 o 0 18 0 12321.52 12755.71 207.00 o 2 18 0 6929.38 7023.63 88.19 o -10 1 1 1636.59 1701.41 33.31 o -8 1 1 7961.12 7841.33 82.59 o -6 1 1 353.56 365.94 8.19 o -4 1 1 13871.35 13444.91 111.50 o -2 1 1 272.66 378.52 6.64 o 0 1 1 17245.75 18748.80 188.40 o 2 1 1 31447.23 31199.41 302.96 o 4 1 1 1430.54 1389.44 18.09 o 6 1 1 11748.07 11668.24 116.27 o 8 1 1 626.40 698.74 18.97 o 10 1 1 1480.30 1493.58 35.85 o -9 2 1 12465.01 12439.71 146.47 o -7 2 1 9007.71 8901.55 87.75 o -5 2 1 19971.39 19368.70 153.55 o -3 2 1 20606.56 19259.76 182.14 o -1 2 1 4553.95 4739.03 33.83 o 1 2 1 117331.48 124186.02 1519.59 o 3 2 1 42471.40 42659.18 418.22 o 5 2 1 12148.07 11971.78 113.25 o 7 2 1 15741.61 15715.89 165.05 o 9 2 1 2279.79 2365.53 39.81 o -10 3 1 8878.96 8991.99 118.81 o -8 3 1 25270.44 24693.35 254.05 o -6 3 1 9574.10 9515.00 90.56 o -4 3 1 40159.47 37704.91 395.44 o -2 3 1 22607.80 23204.49 158.39 o 0 3 1 61877.37 70214.47 773.58 o 2 3 1 68990.32 69179.23 695.89 o 4 3 1 26116.87 26120.76 250.21 o 6 3 1 37541.92 36430.16 347.23 o 8 3 1 8527.54 8736.96 96.88 o -9 4 1 15060.27 14795.85 173.97 o -7 4 1 18688.07 18258.86 175.68 o -5 4 1 51700.18 50098.83 610.23 o -3 4 1 25790.29 25165.35 203.56 o -1 4 1 37829.95 39876.43 291.78 o 1 4 1 65369.86 69268.44 740.16 o 3 4 1 64641.21 65728.84 863.45 o 5 4 1 35517.70 35202.96 330.68 o 7 4 1 20521.62 20017.77 208.97 o 9 4 1 12810.84 12779.19 153.26 o -10 5 1 9919.66 10123.30 133.05 o -8 5 1 15744.55 15405.04 171.11 o -6 5 1 40325.62 39696.18 375.21 o -4 5 1 22466.61 22304.98 182.48 o -2 5 1 134587.52 138502.89 1649.96 o 0 5 1 37218.29 37849.50 343.66 o 2 5 1 50576.65 52978.35 451.96 o 4 5 1 60376.55 60964.64 627.45 o 6 5 1 32193.91 31553.21 289.96 o 8 5 1 18983.70 19011.14 211.41 o -9 6 1 3870.01 3930.22 56.27 o -7 6 1 19460.72 19431.74 195.85 o -5 6 1 32223.28 32232.85 294.36 o -3 6 1 33894.74 35241.78 323.78 o -1 6 1 45673.09 45354.39 401.12 o 1 6 1 38184.13 40011.67 373.35 o 3 6 1 29847.18 29862.07 268.93 o 5 6 1 41104.12 41908.93 382.84 o 7 6 1 6065.50 5993.14 70.06 o 9 6 1 18140.29 18329.93 215.01 o -8 7 1 2401.00 2492.40 38.33 o -6 7 1 16203.63 15921.66 155.90 o -4 7 1 1503.43 1544.79 19.53 o -2 7 1 40670.99 40960.26 368.96 o 0 7 1 4894.23 4719.41 50.80 o 2 7 1 4611.52 4778.12 47.04 o 4 7 1 18418.05 18264.19 161.68 o 6 7 1 3748.58 3868.51 45.57 o 8 7 1 7220.62 7226.26 92.99 o -9 8 1 757.45 814.79 25.58 o -7 8 1 594.93 602.56 17.69 o -5 8 1 5734.36 5624.38 60.23 o -3 8 1 139.92 191.72 7.55 o -1 8 1 12916.96 13228.26 133.41 o 1 8 1 634.57 567.04 13.11 o 3 8 1 5337.93 5283.44 53.98 o 5 8 1 920.49 931.52 17.36 o 7 8 1 670.85 708.07 19.52 o 9 8 1 1391.72 1410.48 38.13 o -8 9 1 239.46 279.39 16.79 o -6 9 1 865.14 880.24 19.95 o -4 9 1 834.76 868.47 16.34 o -2 9 1 107.57 132.17 8.66 o 0 9 1 465.04 466.38 11.25 o 2 9 1 2775.31 2785.91 30.88 o 4 9 1 1728.77 1727.93 22.40 o 6 9 1 29.32 64.23 10.24 o 8 9 1 300.31 337.12 20.80 o -7 10 1 5088.14 5079.27 64.62 o -5 10 1 4925.69 4783.15 55.47 o -3 10 1 2295.05 2336.65 29.07 o -1 10 1 12237.62 11850.44 112.75 o 1 10 1 261.90 292.22 10.07 o 3 10 1 11995.63 11902.33 121.18 o 5 10 1 5395.31 5412.42 64.62 o 7 10 1 1774.30 1717.19 36.85 o -8 11 1 4100.10 4124.55 60.47 o -6 11 1 16531.32 16457.17 178.57 o -4 11 1 6374.41 6348.70 75.45 o -2 11 1 23555.44 23302.73 231.86 o 0 11 1 20456.24 20083.17 190.35 o 2 11 1 6493.34 6508.37 69.64 o 4 11 1 29472.04 29570.44 295.70 o 6 11 1 6489.22 6471.61 79.06 o 8 11 1 7845.03 7883.92 108.06 o -7 12 1 15114.39 15174.15 171.12 o -5 12 1 12241.61 12096.17 131.25 o -3 12 1 16406.34 16234.64 163.77 o -1 12 1 16601.89 16586.37 156.67 o 1 12 1 19595.81 19329.93 190.47 o 3 12 1 26338.06 26183.33 260.25 o 5 12 1 11838.92 11864.98 136.02 o 7 12 1 9163.62 9107.15 115.35 o -6 13 1 8481.68 8565.73 102.87 o -4 13 1 19516.82 19521.92 204.95 o -2 13 1 12788.81 12791.68 125.81 o 0 13 1 28230.80 27713.53 262.21 o 2 13 1 20680.06 20504.71 206.04 o 4 13 1 15003.34 14884.94 167.43 o 6 13 1 14957.97 15093.46 185.25 o -5 14 1 13497.20 13687.20 155.93 o -3 14 1 18659.92 18416.22 194.45 o -1 14 1 11848.57 11746.16 115.88 o 1 14 1 30400.84 30078.19 298.26 o 3 14 1 20202.46 20244.57 224.16 o 5 14 1 7416.59 7337.25 90.12 o -6 15 1 3104.08 3127.06 48.50 o -4 15 1 16197.51 16348.26 174.78 o -2 15 1 6765.81 6844.76 78.48 o 0 15 1 15750.55 15675.01 153.81 o 2 15 1 13590.12 13706.49 148.50 o 4 15 1 5136.32 5188.44 70.79 o -5 16 1 2850.61 2849.16 49.47 o -3 16 1 6994.79 7110.17 82.96 o -1 16 1 2173.79 2155.98 34.10 o 1 16 1 7043.88 7047.17 78.14 o 3 16 1 2221.62 2262.67 38.68 o 5 16 1 2443.77 2406.45 45.78 o -4 17 1 250.71 279.92 19.62 o -2 17 1 1914.38 1920.90 36.03 o 0 17 1 411.10 371.71 16.70 o 2 17 1 158.18 184.67 21.92 o 4 17 1 395.53 438.16 21.90 o -1 18 1 71.14 75.86 14.22 o 1 18 1 1367.34 1368.46 33.13 o -10 0 2 6908.22 7037.11 122.84 o -8 0 2 31699.70 31004.30 455.73 o -6 0 2 37397.71 35007.87 440.49 o -4 0 2 83210.12 73147.17 880.43 o -2 0 2 186030.48 160445.31 2173.86 o 0 0 2 32912.80 37354.13 550.58 o 2 0 2 144484.31 140853.73 2742.80 o 4 0 2 55706.62 53785.43 764.06 o 6 0 2 29126.18 28568.09 392.43 o 8 0 2 18650.60 18553.81 271.34 o -9 1 2 9152.24 9231.59 110.99 o -7 1 2 44237.01 41694.54 389.24 o -5 1 2 26924.80 25962.29 235.02 o -3 1 2 71639.22 62294.55 500.91 o -1 1 2 67974.49 66979.48 615.06 o 1 1 2 46201.70 49427.04 630.90 o 3 1 2 82641.56 78482.27 852.79 o 5 1 2 8031.31 8183.83 78.89 o 7 1 2 32559.71 31611.90 327.55 o 9 1 2 9739.64 9812.49 121.18 o -10 2 2 6216.75 6538.66 89.45 o -8 2 2 9521.48 9155.88 103.04 o -6 2 2 11356.16 11290.72 102.09 o -4 2 2 47733.39 44793.12 453.13 o -2 2 2 17357.82 17583.35 120.17 o 0 2 2 49845.65 53553.48 524.53 o 2 2 2 3260.11 3144.70 28.30 o 4 2 2 31971.52 31312.15 295.72 o 6 2 2 10410.13 10316.10 106.49 o 8 2 2 8361.71 8105.91 96.16 o -9 3 2 2635.38 2771.22 39.39 o -7 3 2 4826.72 4774.91 50.01 o -5 3 2 10559.89 10423.20 86.21 o -3 3 2 28601.62 28094.74 260.46 o -1 3 2 19378.40 20296.31 145.46 o 1 3 2 53704.79 55848.85 441.14 o 3 3 2 1179.79 1023.55 12.99 o 5 3 2 13081.36 12886.40 131.82 o 7 3 2 4815.56 4779.44 57.22 o 9 3 2 3260.23 3282.66 51.20 o -10 4 2 3962.41 4073.61 67.31 o -8 4 2 1228.43 1267.89 22.24 o -6 4 2 3077.80 3070.48 32.52 o -4 4 2 1998.83 1962.76 18.46 o -2 4 2 2487.78 2869.90 23.90 o 0 4 2 37282.93 39553.41 339.25 o 2 4 2 2663.53 2786.30 30.25 o 4 4 2 4004.41 3995.61 39.08 o 6 4 2 1656.52 1661.55 24.31 o 8 4 2 32.93 51.01 11.59 o -9 5 2 439.60 473.81 19.58 o -7 5 2 4097.81 4138.27 44.90 o -5 5 2 1063.32 1109.33 13.27 o -3 5 2 6060.58 5882.67 49.70 o -1 5 2 4908.27 4908.43 42.53 o 1 5 2 2216.42 2348.40 25.66 o 3 5 2 8250.10 8327.76 79.45 o 5 5 2 102.39 138.40 7.94 o 7 5 2 1827.32 1882.92 29.90 o 9 5 2 715.01 777.16 28.00 o -8 6 2 5100.58 5040.36 62.79 o -6 6 2 9636.09 9569.29 94.56 o -4 6 2 15999.14 15866.23 137.71 o -2 6 2 42944.05 43535.30 342.53 o 0 6 2 5905.10 5673.52 52.31 o 2 6 2 18038.14 18134.54 167.34 o 4 6 2 8053.82 8269.39 75.54 o 6 6 2 7003.27 7074.54 75.74 o 8 6 2 5454.95 5541.67 71.09 o -9 7 2 7074.64 7106.62 86.30 o -7 7 2 9512.21 9656.57 101.40 o -5 7 2 30367.49 30346.37 314.56 o -3 7 2 23530.93 23704.51 197.77 o -1 7 2 44486.58 46246.12 408.42 o 1 7 2 36165.75 36669.91 357.00 o 3 7 2 5068.68 4963.10 48.82 o 5 7 2 18948.66 19520.87 179.27 o 7 7 2 10515.40 10711.74 114.12 o 9 7 2 8149.49 8409.08 113.35 o -8 8 2 4910.50 4963.94 65.23 o -6 8 2 22253.85 22309.47 230.55 o -4 8 2 44791.74 44271.95 394.78 o -2 8 2 43561.13 44380.66 374.14 o 0 8 2 61870.11 63846.88 608.19 o 2 8 2 11170.09 11387.45 113.61 o 4 8 2 28965.11 29095.93 281.29 o 6 8 2 19993.46 20240.27 204.12 o 8 8 2 8294.99 8381.96 105.50 o -9 9 2 9990.18 10212.09 139.86 o -7 9 2 12048.05 12045.68 135.55 o -5 9 2 40243.78 39654.51 380.18 o -3 9 2 26110.81 26080.39 230.75 o -1 9 2 46601.23 47840.85 448.70 o 1 9 2 59659.99 62116.88 582.34 o 3 9 2 8667.81 8692.47 83.70 o 5 9 2 34125.38 34174.16 348.89 o 7 9 2 10304.31 10294.35 120.23 o -8 10 2 9827.18 9799.80 119.78 o -6 10 2 14389.20 14136.44 153.88 o -4 10 2 31384.41 31265.21 301.42 o -2 10 2 24439.92 24162.93 223.74 o 0 10 2 32084.45 32761.61 307.36 o 2 10 2 19999.62 20086.80 196.87 o 4 10 2 25289.00 25363.72 246.96 o 6 10 2 14121.45 14143.43 158.18 o 8 10 2 7103.70 7141.11 99.36 o -7 11 2 10817.64 10713.90 123.45 o -5 11 2 9648.79 9470.42 97.65 o -3 11 2 10784.62 10640.36 101.99 o -1 11 2 17767.65 17322.07 171.93 o 1 11 2 12070.54 11879.55 117.21 o 3 11 2 25566.35 25682.18 255.04 o 5 11 2 5143.21 5095.36 64.34 o 7 11 2 8492.00 8703.36 110.48 o -8 12 2 4575.11 4509.10 64.38 o -6 12 2 1244.83 1194.03 25.85 o -4 12 2 1658.47 1672.86 25.85 o -2 12 2 6823.20 6604.49 68.19 o 0 12 2 185.13 211.67 8.99 o 2 12 2 13571.39 13250.17 135.38 o 4 12 2 2975.29 2999.81 38.84 o 6 12 2 1584.10 1538.76 31.49 o -7 13 2 823.20 808.79 25.92 o -5 13 2 1015.33 1035.03 25.36 o -3 13 2 473.98 507.90 16.25 o -1 13 2 244.52 272.04 11.68 o 1 13 2 20.82 65.64 10.47 o 3 13 2 2343.10 2347.12 34.21 o 5 13 2 348.84 391.33 19.60 o -6 14 2 1398.74 1408.72 30.49 o -4 14 2 1550.33 1561.94 27.00 o -2 14 2 1220.69 1169.48 21.70 o 0 14 2 992.85 1015.06 20.36 o 2 14 2 658.63 654.36 18.40 o 4 14 2 392.45 376.17 18.73 o 6 14 2 1265.64 1227.27 34.92 o -5 15 2 5604.76 5592.31 78.71 o -3 15 2 4162.13 4250.66 54.03 o -1 15 2 6077.98 5956.12 69.96 o 1 15 2 3967.28 4058.98 49.31 o 3 15 2 6178.78 6081.28 78.24 o 5 15 2 2522.67 2522.99 43.55 o -4 16 2 10956.32 11337.95 137.14 o -2 16 2 16077.44 15861.02 177.98 o 0 16 2 5456.56 5466.28 63.17 o 2 16 2 16552.58 16472.30 180.55 o 4 16 2 8498.29 8476.41 110.44 o -3 17 2 14291.64 14366.40 164.87 o -1 17 2 11441.89 11593.74 131.18 o 1 17 2 10306.50 10356.79 124.50 o 3 17 2 15599.22 15824.79 183.87 o -2 18 2 15080.42 15468.67 189.77 o 0 18 2 4695.19 4815.34 65.43 o 2 18 2 12053.33 12359.40 155.05 o -10 1 3 869.95 878.47 29.23 o -8 1 3 1206.24 1254.14 21.49 o -6 1 3 10855.57 10730.63 93.62 o -4 1 3 3894.82 3940.08 33.99 o -2 1 3 12814.84 12181.80 96.70 o 0 1 3 4569.14 4859.73 58.69 o 2 1 3 8500.93 8474.13 87.90 o 4 1 3 18125.48 17765.68 178.85 o 6 1 3 1101.11 1114.30 18.80 o 8 1 3 2240.77 2237.98 36.43 o -9 2 3 3347.98 3437.64 47.91 o -7 2 3 13543.10 13331.92 123.95 o -5 2 3 28612.67 27787.76 218.90 o -3 2 3 4212.68 3991.97 33.86 o -1 2 3 134064.88 138301.23 1424.91 o 1 2 3 7131.43 7328.21 80.40 o 3 2 3 41784.18 40880.39 396.42 o 5 2 3 23993.45 23723.10 233.89 o 7 2 3 3459.55 3415.57 44.12 o 9 2 3 8371.92 8447.83 115.04 o -10 3 3 6375.84 6589.26 96.60 o -8 3 3 7550.99 7576.19 86.34 o -6 3 3 37566.86 35484.90 323.23 o -4 3 3 19891.93 19150.49 161.99 o -2 3 3 78688.25 76668.65 849.65 o 0 3 3 19544.43 20181.33 152.38 o 2 3 3 79978.94 82540.21 768.89 o 4 3 3 41133.01 40781.36 383.86 o 6 3 3 11887.26 11621.82 121.27 o 8 3 3 9016.98 9083.44 107.70 o -9 4 3 14132.92 14002.90 162.78 o -7 4 3 22443.85 21845.82 216.18 o -5 4 3 21701.15 20913.56 174.99 o -3 4 3 40890.39 39683.39 369.17 o -1 4 3 96543.10 101970.33 874.36 o 1 4 3 77941.99 81839.01 736.20 o 3 4 3 33322.20 33718.24 295.62 o 5 4 3 33290.61 32995.30 313.07 o 7 4 3 15331.93 15407.73 165.31 o 9 4 3 9681.84 9697.18 122.46 o -10 5 3 11810.84 11902.23 162.69 o -8 5 3 17918.59 17763.21 192.86 o -6 5 3 16601.74 16187.39 155.28 o -4 5 3 62926.37 59869.50 479.28 o -2 5 3 49295.74 50173.69 390.93 o 0 5 3 97113.76 100231.38 870.54 o 2 5 3 89868.55 92447.12 963.59 o 4 5 3 31685.29 31618.62 290.16 o 6 5 3 19769.43 19928.47 203.16 o 8 5 3 13348.27 13462.90 154.35 o -9 6 3 19063.65 18910.12 231.33 o -7 6 3 8323.21 8285.28 86.69 o -5 6 3 16910.75 17178.32 143.69 o -3 6 3 44278.29 42984.55 373.17 o -1 6 3 49187.36 52779.41 440.81 o 1 6 3 85988.59 91067.15 858.26 o 3 6 3 17021.06 17415.56 157.12 o 5 6 3 15844.84 16022.10 153.28 o 7 6 3 18965.99 19447.80 213.39 o 9 6 3 3189.55 3293.99 56.42 o -8 7 3 7384.97 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