data_2019448 _cell_angle_alpha 90.000 _cell_angle_beta 97.475 _cell_angle_gamma 90.000 _cell_length_a 13.4480 _cell_length_b 17.4980 _cell_length_c 16.0060 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.7675 _[local]_cod_data_source_file fg33172sup3.hkl _[local]_cod_data_source_block 2 _shelx_title ' 1 R = New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 619.62 _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 1 0 0 8.97 -4.26 4.26 o 2 0 0 184485.13 106762.11 2311.51 o 3 0 0 3316.79 3258.54 79.83 o 4 0 0 13725.43 15277.65 340.18 o 5 0 0 17571.26 17910.91 398.85 o 6 0 0 1772.31 1981.45 223.54 o 7 0 0 12957.52 13362.08 306.12 o 8 0 0 11563.09 12245.32 284.22 o 9 0 0 5357.33 5732.16 201.18 o 10 0 0 1026.01 1205.96 51.09 o 11 0 0 953.58 1006.99 76.64 o 12 0 0 2703.79 2573.88 134.12 o 13 0 0 167.34 217.15 51.09 o 14 0 0 357.49 368.31 59.61 o 15 0 0 95.10 104.32 46.84 o 16 0 0 264.14 334.24 63.87 o 17 0 0 59.22 42.58 46.84 o 1 1 0 396.86 397.19 13.55 o 2 1 0 2952.73 3659.57 59.30 o 3 1 0 18.81 21.19 3.05 o 4 1 0 334.80 342.75 10.41 o 5 1 0 809.28 858.36 20.91 o 6 1 0 521.45 548.42 16.88 o 7 1 0 20.60 10.69 8.93 o 8 1 0 17.33 39.20 9.14 o 9 1 0 134.53 125.70 12.64 o 10 1 0 365.16 411.99 31.37 o 11 1 0 217.27 198.52 29.33 o 12 1 0 383.34 373.06 39.05 o 13 1 0 206.41 194.27 33.85 o 14 1 0 282.95 269.96 41.51 o 15 1 0 6.87 -12.08 27.82 o 16 1 0 47.32 58.93 33.02 o 17 1 0 7.75 17.03 33.12 o 0 2 0 77144.02 53016.20 3328.59 o 1 2 0 1004.62 1034.10 17.70 o 2 2 0 66924.72 57942.38 1643.56 o 3 2 0 3894.91 4087.55 67.46 o 4 2 0 12156.54 12532.23 197.93 o 5 2 0 12386.93 12659.95 201.88 o 6 2 0 385.54 493.71 22.74 o 7 2 0 2248.36 2022.60 41.81 o 8 2 0 2359.20 2377.81 48.51 o 9 2 0 3813.68 3675.34 98.04 o 10 2 0 5397.71 5223.26 115.54 o 11 2 0 2.56 -3.19 13.93 o 12 2 0 2469.94 2505.77 93.33 o 13 2 0 66.95 47.44 42.58 o 14 2 0 1286.86 1248.35 70.70 o 15 2 0 123.84 164.89 40.45 o 16 2 0 253.79 310.40 44.39 o 17 2 0 313.87 364.69 50.41 o 1 3 0 9.34 7.83 4.02 o 2 3 0 17.43 34.98 3.13 o 3 3 0 91.26 91.44 5.14 o 4 3 0 1311.44 1259.11 25.29 o 5 3 0 2909.64 2885.80 52.27 o 6 3 0 259.64 267.85 22.43 o 7 3 0 206.98 198.92 10.69 o 8 3 0 592.45 667.06 21.00 o 9 3 0 6.90 -6.22 11.56 o 10 3 0 46.39 41.36 14.68 o 11 3 0 24.71 3.95 15.49 o 12 3 0 76.66 44.21 25.46 o 13 3 0 13.31 10.64 27.10 o 14 3 0 279.87 328.65 40.65 o 15 3 0 46.75 51.24 33.85 o 16 3 0 156.12 193.51 42.88 o 17 3 0 33.60 4.26 46.84 o 0 4 0 33490.44 33718.96 782.51 o 1 4 0 607.58 655.62 14.62 o 2 4 0 25862.12 25859.51 374.10 o 3 4 0 6648.29 7438.03 138.35 o 4 4 0 9366.45 9837.61 181.78 o 5 4 0 2108.94 2219.13 46.17 o 6 4 0 696.70 881.13 41.48 o 7 4 0 2137.44 2203.32 44.49 o 8 4 0 628.31 586.80 26.26 o 9 4 0 259.29 281.52 21.26 o 10 4 0 6921.22 6533.74 139.42 o 11 4 0 75.80 48.02 17.80 o 12 4 0 1071.68 1030.13 43.78 o 13 4 0 87.37 62.54 29.99 o 14 4 0 910.58 918.75 83.03 o 15 4 0 548.39 530.39 51.12 o 16 4 0 29.06 7.45 33.12 o 17 4 0 310.35 327.86 70.25 o 1 5 0 15110.70 14995.81 221.36 o 2 5 0 1588.51 1984.71 31.78 o 3 5 0 3678.28 3818.88 67.51 o 4 5 0 4903.77 4822.52 94.30 o 5 5 0 549.64 622.68 37.88 o 6 5 0 7629.47 7516.58 125.82 o 7 5 0 117.30 121.61 7.23 o 8 5 0 1670.99 1740.59 49.61 o 9 5 0 91.10 46.35 16.17 o 10 5 0 216.41 261.94 22.86 o 11 5 0 754.25 782.37 37.90 o 12 5 0 241.84 199.16 23.85 o 13 5 0 537.47 574.30 48.91 o 14 5 0 27.38 5.70 27.82 o 15 5 0 164.14 169.20 39.05 o 16 5 0 0.26 -21.96 30.61 o 0 6 0 74563.70 65476.73 1807.29 o 1 6 0 3811.98 3919.84 64.08 o 2 6 0 7295.29 7823.06 121.64 o 3 6 0 11906.42 12175.86 182.48 o 4 6 0 67.10 63.78 6.78 o 5 6 0 2402.52 2248.68 49.42 o 6 6 0 10.70 8.98 6.15 o 7 6 0 1846.37 1774.84 48.48 o 8 6 0 377.41 349.67 22.38 o 9 6 0 13.80 14.68 18.62 o 10 6 0 1153.28 1119.32 43.30 o 11 6 0 93.37 104.57 20.82 o 12 6 0 561.64 514.38 33.72 o 13 6 0 1298.71 1344.31 70.70 o 14 6 0 3.35 -18.15 28.48 o 15 6 0 1086.41 1101.12 69.99 o 16 6 0 2.33 -30.83 30.83 o 1 7 0 2762.70 3048.08 52.85 o 2 7 0 14757.67 14880.95 200.84 o 3 7 0 10554.49 10870.43 165.07 o 4 7 0 29115.62 29855.70 479.36 o 5 7 0 578.81 524.94 19.28 o 6 7 0 18980.91 19509.36 444.79 o 7 7 0 33.45 39.82 12.97 o 8 7 0 5999.65 5893.77 126.00 o 9 7 0 69.26 80.03 17.93 o 10 7 0 81.59 99.13 20.66 o 11 7 0 4071.71 4122.77 101.15 o 12 7 0 173.73 172.17 25.87 o 13 7 0 2657.06 2494.04 78.03 o 14 7 0 17.22 -27.10 27.10 o 15 7 0 1355.88 1427.91 80.44 o 16 7 0 0.73 -17.85 35.35 o 0 8 0 2783.15 2767.01 63.38 o 1 8 0 32268.95 31347.04 460.56 o 2 8 0 5006.24 4902.02 72.95 o 3 8 0 15484.85 15646.50 234.37 o 4 8 0 344.02 263.25 16.90 o 5 8 0 3727.23 3837.78 72.46 o 6 8 0 33.57 10.15 12.17 o 7 8 0 12.42 -10.47 10.47 o 8 8 0 407.34 399.02 25.43 o 9 8 0 130.40 118.15 19.91 o 10 8 0 54.14 68.63 19.18 o 11 8 0 897.31 942.22 52.40 o 12 8 0 498.33 483.41 34.40 o 13 8 0 1055.43 1122.98 51.45 o 14 8 0 111.40 155.53 38.19 o 15 8 0 501.44 655.12 57.83 o 1 9 0 109.15 118.60 11.43 o 2 9 0 19668.13 19113.12 318.44 o 3 9 0 1745.54 1736.52 33.06 o 4 9 0 40379.04 38737.92 564.86 o 5 9 0 3848.41 3877.99 74.40 o 6 9 0 10821.01 10663.68 217.75 o 7 9 0 2247.83 2295.45 64.86 o 8 9 0 7387.84 7085.16 149.34 o 9 9 0 277.80 291.07 25.94 o 10 9 0 668.87 703.16 36.79 o 11 9 0 471.48 497.61 33.44 o 12 9 0 225.92 192.04 27.79 o 13 9 0 196.70 201.78 29.30 o 14 9 0 57.74 70.25 48.97 o 15 9 0 129.31 159.67 63.87 o 0 10 0 5284.57 5605.37 118.97 o 1 10 0 17121.92 16616.16 226.62 o 2 10 0 13230.85 13633.97 209.35 o 3 10 0 10212.72 10020.63 142.22 o 4 10 0 7036.78 7206.05 117.37 o 5 10 0 3211.78 3075.48 77.66 o 6 10 0 1921.52 1882.35 85.22 o 7 10 0 284.19 281.68 25.37 o 8 10 0 515.38 500.83 26.51 o 9 10 0 757.45 816.68 34.70 o 10 10 0 339.86 341.33 28.35 o 11 10 0 160.75 192.02 25.65 o 12 10 0 14.31 5.55 20.05 o 13 10 0 268.64 255.90 37.31 o 14 10 0 258.00 188.80 36.63 o 15 10 0 167.01 76.64 61.74 o 1 11 0 2327.42 2181.36 40.27 o 2 11 0 2989.72 2877.86 56.11 o 3 11 0 1435.69 1424.94 31.03 o 4 11 0 5635.81 5505.60 94.37 o 5 11 0 3374.98 3370.37 84.58 o 6 11 0 9966.21 10283.80 214.41 o 7 11 0 540.15 507.54 50.48 o 8 11 0 1080.47 1166.07 48.67 o 9 11 0 414.37 407.31 27.07 o 10 11 0 444.61 479.50 29.43 o 11 11 0 4.37 -21.60 21.60 o 12 11 0 10.45 -11.50 25.55 o 13 11 0 84.49 82.88 31.10 o 14 11 0 205.60 199.05 38.36 o 0 12 0 1472.38 1630.04 48.52 o 1 12 0 1789.89 1750.90 46.49 o 2 12 0 1840.84 1945.82 44.27 o 3 12 0 5238.85 5405.51 84.63 o 4 12 0 2215.86 2321.14 49.06 o 5 12 0 2454.35 2413.44 68.69 o 6 12 0 561.23 561.15 33.44 o 7 12 0 146.50 140.75 22.18 o 8 12 0 356.06 403.99 31.80 o 9 12 0 1062.75 1037.80 48.78 o 10 12 0 31.39 20.22 47.90 o 11 12 0 313.88 320.43 39.70 o 12 12 0 0.41 -15.75 24.80 o 13 12 0 185.68 115.15 33.08 o 14 12 0 27.29 19.21 32.20 o 1 13 0 38.55 42.85 9.66 o 2 13 0 2153.52 2194.37 48.98 o 3 13 0 2124.35 2095.07 42.71 o 4 13 0 2057.58 2076.01 56.30 o 5 13 0 2.32 -14.41 14.41 o 6 13 0 3288.31 3514.68 93.04 o 7 13 0 863.65 925.61 44.50 o 8 13 0 700.60 737.93 41.51 o 9 13 0 42.89 54.03 27.09 o 10 13 0 119.35 120.92 29.10 o 11 13 0 404.48 389.95 42.42 o 12 13 0 4.54 -12.30 26.60 o 13 13 0 212.93 252.48 43.64 o 14 13 0 6.78 -1.73 31.10 o 0 14 0 34.78 27.00 15.58 o 1 14 0 6934.32 6845.43 105.89 o 2 14 0 409.16 436.61 22.94 o 3 14 0 1332.55 1379.86 34.12 o 4 14 0 16.75 37.01 41.10 o 5 14 0 260.41 209.23 25.53 o 6 14 0 724.93 800.69 41.74 o 7 14 0 818.30 950.77 47.00 o 8 14 0 438.47 490.44 42.41 o 9 14 0 620.52 647.45 49.06 o 10 14 0 5.12 -24.53 24.53 o 11 14 0 924.83 888.59 71.32 o 12 14 0 156.67 176.58 36.63 o 13 14 0 40.26 24.99 33.08 o 1 15 0 1432.51 1374.38 40.80 o 2 15 0 1619.42 1564.37 76.28 o 3 15 0 677.00 641.85 28.32 o 4 15 0 1488.83 1566.83 57.14 o 5 15 0 2142.38 2203.10 71.29 o 6 15 0 557.13 549.41 37.56 o 7 15 0 2545.87 2538.77 121.35 o 8 15 0 753.10 784.63 53.63 o 9 15 0 1745.58 1966.23 86.96 o 10 15 0 169.47 166.06 35.29 o 11 15 0 1480.96 1591.67 82.73 o 12 15 0 132.60 130.37 38.19 o 13 15 0 188.17 137.17 38.36 o 0 16 0 33.71 32.73 21.21 o 1 16 0 10999.50 11111.00 164.49 o 2 16 0 478.83 492.25 25.87 o 3 16 0 1336.91 1407.80 49.95 o 4 16 0 205.56 204.34 23.43 o 5 16 0 2.31 -18.03 18.03 o 6 16 0 136.08 96.13 28.64 o 7 16 0 906.21 915.44 57.59 o 8 16 0 358.17 359.58 41.94 o 9 16 0 952.46 980.00 62.13 o 10 16 0 137.25 124.17 36.31 o 11 16 0 623.13 690.34 56.67 o 12 16 0 0.03 -20.34 33.25 o 1 17 0 482.19 585.22 27.69 o 2 17 0 7.23 -0.27 15.20 o 3 17 0 3631.57 3624.15 88.58 o 4 17 0 161.68 156.87 25.69 o 5 17 0 1650.38 1751.48 88.35 o 6 17 0 267.55 306.38 55.35 o 7 17 0 2384.01 2440.84 96.67 o 8 17 0 299.80 275.91 39.36 o 9 17 0 2332.24 2506.15 112.83 o 10 17 0 275.05 316.86 61.74 o 11 17 0 682.69 665.98 90.48 o 0 18 0 302.24 327.61 39.32 o 1 18 0 3024.93 3172.52 79.09 o 2 18 0 170.51 153.27 29.96 o 3 18 0 5233.32 5165.21 138.17 o 4 18 0 36.06 65.23 25.22 o 5 18 0 159.25 187.37 45.77 o 6 18 0 356.64 399.06 43.93 o 7 18 0 58.78 56.31 41.51 o 8 18 0 712.76 693.59 56.97 o 9 18 0 445.91 418.92 47.54 o 10 18 0 420.87 469.92 51.53 o 1 19 0 1.38 1.63 22.95 o 2 19 0 96.90 73.13 27.11 o 3 19 0 1525.68 1660.45 103.25 o 4 19 0 0.05 -28.49 28.74 o 5 19 0 1705.45 1920.30 117.09 o 6 19 0 0.22 -10.64 29.81 o 7 19 0 992.36 920.64 62.13 o 8 19 0 175.86 211.84 37.84 o 9 19 0 442.02 423.66 83.03 o 0 20 0 61.19 32.28 37.26 o 1 20 0 1326.93 1556.10 69.17 o 2 20 0 37.12 66.42 31.88 o 3 20 0 1051.09 1070.91 69.98 o 4 20 0 67.48 21.73 30.29 o 5 20 0 134.83 127.74 44.71 o 6 20 0 570.06 619.52 72.38 o 7 20 0 2.66 -4.26 34.06 o 1 21 0 6.10 -26.40 28.34 o 2 21 0 62.68 44.35 30.27 o 3 21 0 94.65 132.94 37.01 o 4 21 0 0.81 -31.93 31.93 o 5 21 0 1063.91 1041.05 91.54 o 6 21 0 11.32 27.68 42.58 o 1 22 0 271.66 223.54 48.97 o 2 22 0 119.15 112.83 39.65 o 3 22 0 59.40 13.86 34.17 o 4 22 0 105.34 78.77 44.71 o -17 1 1 1.68 11.28 35.16 o -16 1 1 62.92 99.44 33.85 o -15 1 1 112.30 86.46 33.02 o -14 1 1 786.71 841.12 57.20 o -13 1 1 257.02 271.04 58.55 o -12 1 1 3790.51 3949.47 124.19 o -11 1 1 1003.22 919.56 50.41 o -10 1 1 3772.82 3814.46 88.89 o -9 1 1 5387.86 5460.01 98.94 o -8 1 1 8389.71 8210.59 139.24 o -7 1 1 31802.11 32439.57 507.70 o -6 1 1 74.49 77.88 13.57 o -5 1 1 89524.23 81221.66 1248.87 o -4 1 1 5182.52 5252.00 87.24 o -3 1 1 383929.28 194763.25 6300.88 o -2 1 1 12.87 32.17 4.96 o -1 1 1 47106.17 39927.71 841.35 o 0 1 1 35.62 -2.93 7.84 o 1 1 1 570.90 492.38 59.61 o 2 1 1 3288.16 3364.09 78.94 o 3 1 1 5503.60 5515.13 89.57 o 4 1 1 1615.44 1699.39 32.10 o 5 1 1 67776.15 63167.92 972.89 o 6 1 1 1496.34 1689.79 34.71 o 7 1 1 63153.90 59500.67 919.90 o 8 1 1 941.38 897.00 25.18 o 9 1 1 19506.02 18713.75 371.51 o 10 1 1 1616.64 1584.47 49.16 o 11 1 1 2577.50 2371.85 87.31 o 12 1 1 1834.77 1756.52 106.45 o 13 1 1 14.43 17.46 26.31 o 14 1 1 1283.06 1337.32 72.26 o 15 1 1 55.67 58.55 31.61 o 16 1 1 419.07 400.28 51.18 o 17 1 1 9.06 35.60 35.35 o -17 2 1 52.22 55.13 35.35 o -16 2 1 306.29 333.62 45.09 o -15 2 1 338.42 376.85 44.39 o -14 2 1 644.29 643.30 51.92 o -13 2 1 288.18 272.12 36.86 o -12 2 1 415.75 491.78 42.88 o -11 2 1 1466.55 1373.72 73.13 o -10 2 1 101.34 140.59 17.82 o -9 2 1 3974.38 3984.40 117.08 o -8 2 1 533.15 610.91 20.97 o -7 2 1 7971.19 8372.66 153.46 o -6 2 1 14.27 27.30 5.99 o -5 2 1 9006.43 10139.19 163.85 o -4 2 1 1.27 -4.05 4.05 o -3 2 1 19839.82 20490.32 367.90 o -2 2 1 58.81 79.46 3.79 o -1 2 1 4742.82 4865.73 73.07 o 0 2 1 1968.00 2168.06 37.18 o 1 2 1 608.56 722.96 15.09 o 2 2 1 668.61 698.95 22.43 o 3 2 1 836.99 882.79 27.58 o 4 2 1 2144.39 2368.28 42.11 o 5 2 1 6102.27 6621.73 109.12 o 6 2 1 2.62 15.85 7.72 o 7 2 1 3626.29 3626.43 66.35 o 8 2 1 20.62 28.56 7.51 o 9 2 1 2065.99 2061.64 56.00 o 10 2 1 1.49 -3.56 12.61 o 11 2 1 456.48 463.68 73.45 o 12 2 1 257.49 273.38 45.77 o 13 2 1 387.78 365.87 41.38 o 14 2 1 5.15 11.65 28.48 o 15 2 1 583.71 593.34 52.69 o 16 2 1 2.36 -3.45 36.19 o 17 2 1 1.42 6.39 44.71 o -17 3 1 75.02 56.10 38.19 o -16 3 1 7.38 -1.01 31.51 o -15 3 1 713.89 781.28 57.83 o -14 3 1 224.36 238.75 39.70 o -13 3 1 1073.09 944.81 57.15 o -12 3 1 1886.58 1829.39 78.94 o -11 3 1 129.14 132.00 19.32 o -10 3 1 2017.56 1973.40 70.72 o -9 3 1 2871.84 2957.19 72.62 o -8 3 1 3996.88 4108.66 75.88 o -7 3 1 6066.04 5729.91 99.18 o -6 3 1 2390.92 2283.92 44.52 o -5 3 1 30430.79 29177.81 454.48 o -4 3 1 1162.67 1296.45 30.36 o -3 3 1 303.12 284.88 27.35 o -2 3 1 52.24 70.34 8.94 o -1 3 1 3248.46 3427.57 60.40 o 0 3 1 7726.04 8349.15 151.99 o 1 3 1 1254.05 1412.65 59.85 o 2 3 1 0.57 -1.92 1.92 o 3 3 1 11478.71 11861.69 266.40 o 4 3 1 1393.40 1486.63 43.35 o 5 3 1 17277.55 17334.19 318.31 o 6 3 1 23.42 27.76 5.09 o 7 3 1 8460.33 7934.37 132.67 o 8 3 1 1011.71 990.25 34.46 o 9 3 1 6204.06 6139.00 129.59 o 10 3 1 619.09 631.37 30.64 o 11 3 1 5671.14 5829.71 128.97 o 12 3 1 2523.48 2291.46 90.32 o 13 3 1 202.88 179.49 41.51 o 14 3 1 1404.74 1398.41 75.22 o 15 3 1 2.56 1.06 28.60 o 16 3 1 435.22 440.55 50.41 o 17 3 1 91.11 68.13 57.48 o -17 4 1 165.57 168.19 55.35 o -16 4 1 108.37 131.34 41.38 o -15 4 1 24.41 20.42 29.33 o -14 4 1 27.25 -27.10 27.10 o -13 4 1 90.05 101.12 31.61 o -12 4 1 109.19 116.54 20.98 o -11 4 1 2573.30 2623.91 71.35 o -10 4 1 817.48 780.69 36.98 o -9 4 1 1142.25 1075.80 38.27 o -8 4 1 427.37 453.03 17.50 o -7 4 1 6147.54 5829.95 101.01 o -6 4 1 3352.24 3426.01 62.37 o -5 4 1 61.05 182.18 26.78 o -4 4 1 2095.73 1982.21 42.84 o -3 4 1 30651.86 31689.17 502.92 o -2 4 1 246.82 295.34 12.93 o -1 4 1 5129.44 4788.20 165.14 o 0 4 1 3039.76 3340.80 51.44 o 1 4 1 30544.85 29376.05 384.36 o 2 4 1 11158.11 11601.11 260.89 o 3 4 1 3326.02 3451.75 67.30 o 4 4 1 172.70 182.48 13.30 o 5 4 1 473.05 475.61 23.01 o 6 4 1 28.18 11.46 8.43 o 7 4 1 590.77 617.16 25.63 o 8 4 1 11.39 7.60 10.30 o 9 4 1 509.85 503.35 26.62 o 10 4 1 413.36 470.95 28.13 o 11 4 1 8.04 10.22 15.44 o 12 4 1 5.45 -16.50 20.91 o 13 4 1 4.26 -22.35 25.59 o 14 4 1 226.98 207.53 38.79 o 15 4 1 33.77 -13.94 29.66 o 16 4 1 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