data_I _shelx_title ' ri22 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 436.95 _exptl_crystal_F_000 904.00 _reflns_d_resolution_high 0.8235 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' _cell_length_a 19.4640 _cell_length_b 5.9444 _cell_length_c 17.2225 _cell_angle_alpha 90.000 _cell_angle_beta 121.557 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 4 0 0 190927.39 280941.28 19671.73 o 6 0 0 1581.38 2518.98 86.21 o 8 0 0 7894.93 10843.95 1185.63 o 10 0 0 33867.30 34238.31 1455.50 o 12 0 0 12.04 70.53 73.82 o 14 0 0 41292.57 41271.64 4285.28 o 16 0 0 1288.14 1331.92 77.45 o 18 0 0 8337.83 7087.53 749.21 o 20 0 0 637.76 718.09 98.65 o 1 1 0 5949.31 4876.77 266.01 o 3 1 0 2160.60 2765.21 91.36 o 5 1 0 114177.13 126734.71 6388.19 o 7 1 0 2535.92 3424.37 89.68 o 9 1 0 50186.27 61884.68 211.36 o 11 1 0 1531.24 1393.80 72.75 o 13 1 0 3487.52 3921.30 87.30 o 15 1 0 2153.06 2015.16 104.66 o 17 1 0 29.03 85.72 60.63 o 19 1 0 5578.59 4986.88 190.29 o 0 2 0 68783.77 49675.82 8540.91 o 2 2 0 1106.32 1049.16 61.57 o 4 2 0 15518.69 14242.35 215.47 o 6 2 0 3948.73 3890.52 91.06 o 8 2 0 285.72 266.41 60.98 o 10 2 0 13484.04 12090.93 193.55 o 12 2 0 1908.67 2326.39 83.08 o 14 2 0 13538.39 11306.92 816.29 o 16 2 0 4454.30 4454.06 87.57 o 18 2 0 2262.79 2180.36 82.51 o 1 3 0 5746.74 4287.68 529.30 o 3 3 0 1867.01 1504.48 149.44 o 5 3 0 13999.19 12719.25 523.82 o 7 3 0 1207.97 1321.24 71.04 o 9 3 0 8012.41 7154.79 93.64 o 11 3 0 4119.04 4174.33 105.98 o 13 3 0 1267.71 1285.63 90.38 o 15 3 0 2324.81 2214.75 66.83 o 17 3 0 4.40 59.48 67.40 o 0 4 0 10457.18 9856.77 2578.40 o 2 4 0 1402.48 1252.19 155.98 o 4 4 0 6482.34 5672.95 95.13 o 6 4 0 4289.83 4000.01 85.93 o 8 4 0 2864.26 2752.55 94.11 o 10 4 0 4024.00 3922.00 153.24 o 12 4 0 91.79 184.04 77.97 o 14 4 0 2278.72 2251.30 123.32 o 16 4 0 501.46 457.62 55.10 o 1 5 0 4750.25 4332.33 710.65 o 3 5 0 1430.44 1219.15 165.36 o 5 5 0 6942.53 6437.54 107.74 o 7 5 0 42.87 12.03 83.57 o 9 5 0 4348.17 4068.04 97.68 o 11 5 0 1148.25 1035.22 91.70 o 13 5 0 1365.41 1361.87 90.68 o 0 6 0 1414.98 1398.80 460.57 o 2 6 0 2.15 48.45 59.07 o 4 6 0 804.80 745.31 88.52 o 6 6 0 116.42 251.03 89.78 o 8 6 0 44.45 79.26 71.36 o 10 6 0 388.97 314.20 74.72 o 1 7 0 565.39 500.57 87.11 o 3 7 0 2.48 66.13 76.03 o -19 1 1 191.62 203.24 58.66 o -17 1 1 895.11 936.26 72.65 o -15 1 1 436.43 515.35 73.89 o -13 1 1 937.37 1132.51 57.97 o -11 1 1 6300.20 7365.12 532.92 o -9 1 1 8105.57 10967.00 106.93 o -7 1 1 16769.83 21499.93 148.21 o -5 1 1 15944.42 20687.45 1871.54 o -3 1 1 7470.59 8183.58 126.36 o -1 1 1 3790.01 3604.71 121.49 o 1 1 1 5620.02 5195.07 422.28 o 3 1 1 409.89 427.38 61.05 o 5 1 1 8202.25 10294.61 120.11 o 7 1 1 974.77 1134.91 54.91 o 9 1 1 878.00 1059.32 63.47 o 11 1 1 36.83 70.72 55.17 o 13 1 1 24.00 86.67 54.78 o 15 1 1 0.06 -6.42 83.86 o 17 1 1 131.72 114.22 56.03 o 19 1 1 105.62 119.56 60.82 o -18 2 1 310.27 247.44 69.46 o -16 2 1 2808.57 2510.81 141.83 o -14 2 1 2177.55 2456.13 83.21 o -12 2 1 1321.94 1331.73 78.27 o -10 2 1 373.62 461.22 64.91 o -8 2 1 1503.39 2014.18 87.27 o -6 2 1 2044.28 2154.29 83.87 o -4 2 1 58.92 37.69 57.31 o -2 2 1 10806.65 9622.05 682.60 o 0 2 1 3607.58 3034.34 181.67 o 2 2 1 1639.91 1353.00 116.55 o 4 2 1 116.06 126.15 55.53 o 6 2 1 1957.20 2497.06 179.96 o 8 2 1 1062.77 1012.40 85.70 o 10 2 1 45.10 66.08 65.86 o 12 2 1 830.08 771.81 69.24 o 14 2 1 24.41 85.25 59.50 o 16 2 1 19.35 -28.86 63.62 o 18 2 1 405.62 305.09 65.47 o -17 3 1 188.96 215.65 75.48 o -15 3 1 391.56 462.72 78.29 o -13 3 1 29.89 61.80 60.58 o -11 3 1 4981.43 5059.76 347.85 o -9 3 1 431.55 542.44 58.44 o -7 3 1 10918.36 10519.11 147.08 o -5 3 1 246.52 310.22 65.20 o -3 3 1 1671.16 1519.99 84.14 o -1 3 1 6831.94 5198.28 486.09 o 1 3 1 73.40 83.15 52.99 o 3 3 1 12370.77 10981.00 530.44 o 5 3 1 34.81 23.48 61.91 o 7 3 1 9356.21 10249.82 116.27 o 9 3 1 2486.41 2774.54 88.82 o 11 3 1 578.00 558.81 64.61 o 13 3 1 3307.93 3060.29 152.60 o 15 3 1 128.18 148.43 63.61 o 17 3 1 1801.92 1426.83 88.49 o -16 4 1 1707.73 1511.26 78.49 o -14 4 1 38.63 93.05 70.19 o -12 4 1 2158.03 2215.94 86.94 o -10 4 1 2957.29 2634.59 94.40 o -8 4 1 33.71 21.28 72.78 o -6 4 1 5899.01 5076.39 224.29 o -4 4 1 376.13 483.05 81.44 o -2 4 1 8752.17 6531.13 831.56 o 0 4 1 3226.27 3268.21 475.34 o 2 4 1 4869.21 4577.91 551.52 o 4 4 1 8076.15 7091.06 98.20 o 6 4 1 11.71 128.95 58.52 o 8 4 1 3818.44 3896.35 158.23 o 10 4 1 109.25 146.91 58.27 o 12 4 1 1917.70 1947.34 91.29 o 14 4 1 995.93 875.44 62.51 o 16 4 1 22.58 -63.98 63.98 o -15 5 1 2094.15 1786.10 92.51 o -13 5 1 567.37 527.17 71.80 o -11 5 1 4638.38 4197.83 180.21 o -9 5 1 94.89 22.39 88.23 o -7 5 1 10966.67 10384.01 687.03 o -5 5 1 3795.40 3502.75 99.07 o -3 5 1 6242.54 5790.37 688.91 o -1 5 1 8572.78 7299.21 1283.46 o 1 5 1 1116.88 1244.56 137.90 o 3 5 1 6788.07 6782.74 649.49 o 5 5 1 13.55 94.43 93.39 o 7 5 1 6570.49 6393.47 86.43 o 9 5 1 3277.26 3044.81 85.02 o 11 5 1 699.42 732.90 70.50 o 13 5 1 2783.88 2326.40 115.79 o -10 6 1 2538.49 2626.27 96.06 o -8 6 1 1319.33 1275.54 89.27 o -6 6 1 4246.45 4101.30 99.56 o -4 6 1 279.46 302.67 70.33 o -2 6 1 5985.78 6014.27 898.59 o 0 6 1 1349.95 1238.94 219.46 o 2 6 1 4045.45 4689.93 218.49 o 4 6 1 7439.72 6967.46 319.63 o 6 6 1 216.95 269.13 76.50 o 8 6 1 5088.58 5002.71 156.24 o 10 6 1 3.74 47.51 59.96 o -5 7 1 1490.31 1394.91 131.34 o -3 7 1 689.01 623.64 97.91 o -1 7 1 4311.58 3633.08 681.52 o 1 7 1 5.16 18.90 73.57 o 3 7 1 3369.58 4003.89 111.91 o -20 0 2 961.71 955.45 96.77 o -18 0 2 4030.47 4118.38 116.06 o -16 0 2 483.11 506.24 124.27 o -14 0 2 8351.84 8171.23 553.45 o -12 0 2 6757.13 7043.87 215.02 o -10 0 2 6572.21 6790.35 271.51 o -8 0 2 28313.24 30917.88 1069.18 o -6 0 2 414.56 541.58 74.54 o -4 0 2 3069.05 4242.46 148.19 o 2 0 2 74746.67 88301.28 1973.25 o 4 0 2 42.63 18.03 67.83 o 6 0 2 56488.24 65872.00 6462.02 o 8 0 2 275.97 272.42 70.63 o 10 0 2 7836.56 8547.69 633.57 o 12 0 2 1198.79 1300.00 131.65 o 14 0 2 714.33 773.90 78.12 o 16 0 2 6771.81 5927.93 570.98 o 18 0 2 372.08 416.45 104.46 o -21 1 2 369.88 247.27 67.47 o -19 1 2 2273.20 2243.43 83.16 o -17 1 2 7781.63 7993.96 253.15 o -15 1 2 120.22 47.55 76.22 o -13 1 2 13477.96 12513.33 103.98 o -11 1 2 2576.34 2768.99 76.94 o -9 1 2 9666.22 10141.44 108.69 o -7 1 2 28815.55 34347.96 301.22 o -5 1 2 7153.09 8359.36 421.39 o -3 1 2 125017.52 119349.42 8703.47 o -1 1 2 1517.26 1308.83 73.45 o 1 1 2 45883.58 40267.11 6698.60 o 3 1 2 3958.03 4311.02 91.16 o 5 1 2 5262.44 5571.26 104.12 o 7 1 2 24468.91 26662.33 784.35 o 9 1 2 62.14 67.55 55.74 o 11 1 2 30336.47 32548.12 1343.85 o 13 1 2 2080.94 2153.52 89.68 o 15 1 2 7021.17 6210.10 448.64 o 17 1 2 941.60 792.36 76.53 o -20 2 2 77.44 161.51 63.88 o -18 2 2 4297.93 3417.98 76.39 o -16 2 2 2050.42 1858.55 89.04 o -14 2 2 10337.16 9791.52 96.17 o -12 2 2 16472.60 18333.38 546.89 o -10 2 2 9109.84 10342.65 116.53 o -8 2 2 38847.04 43498.36 1693.50 o -6 2 2 5.89 90.28 58.43 o -4 2 2 31739.59 32533.57 2265.46 o -2 2 2 6939.19 6438.98 544.23 o 0 2 2 24563.30 21040.07 535.21 o 2 2 2 42903.64 39934.33 197.55 o 4 2 2 3237.10 3387.65 279.99 o 6 2 2 31755.58 30319.75 3337.77 o 8 2 2 262.04 212.75 63.32 o 10 2 2 8597.40 9771.23 490.49 o 12 2 2 1854.62 2168.24 80.08 o 14 2 2 1820.49 1683.14 73.78 o 16 2 2 4126.59 4039.05 188.73 o 18 2 2 226.04 243.07 68.04 o -19 3 2 5315.21 3727.72 80.27 o -17 3 2 4832.55 3788.85 95.97 o -15 3 2 2234.58 2641.46 123.81 o -13 3 2 7797.44 7648.44 132.40 o -11 3 2 354.19 374.83 57.82 o -9 3 2 13127.69 13061.19 1159.92 o -7 3 2 8355.12 8091.82 113.15 o -5 3 2 16254.20 15638.05 872.20 o -3 3 2 24558.46 20249.54 1456.95 o -1 3 2 642.58 634.97 54.65 o 1 3 2 17555.03 14776.47 2050.87 o 3 3 2 1979.95 1578.23 87.52 o 5 3 2 9064.79 9113.20 458.85 o 7 3 2 7196.18 7138.76 111.60 o 9 3 2 1470.72 1629.50 92.68 o 11 3 2 7937.41 8298.51 214.50 o 13 3 2 1029.16 996.60 79.51 o 15 3 2 3277.54 3046.63 228.35 o -16 4 2 327.50 392.26 53.61 o -14 4 2 5212.31 4939.49 289.12 o -12 4 2 3307.88 3382.47 98.65 o -10 4 2 5471.30 5346.58 283.19 o -8 4 2 6198.82 5339.82 532.58 o -6 4 2 159.03 261.09 68.70 o -4 4 2 6145.22 5153.60 402.78 o -2 4 2 1971.37 1460.01 173.88 o 0 4 2 5579.76 4978.05 763.82 o 2 4 2 7256.33 6271.01 655.72 o 4 4 2 265.23 353.70 68.38 o 6 4 2 6596.07 5934.82 291.24 o 8 4 2 1195.61 1081.27 63.87 o 10 4 2 3956.88 3954.69 166.53 o 12 4 2 1709.86 1823.49 92.55 o 14 4 2 1586.67 1451.57 114.11 o -15 5 2 1423.53 1336.91 90.54 o -13 5 2 915.70 891.46 64.60 o -11 5 2 34.71 102.71 62.67 o -9 5 2 1924.64 1559.43 92.31 o -7 5 2 1576.67 1393.68 94.93 o -5 5 2 2862.19 2617.44 106.48 o -3 5 2 5885.79 4726.45 623.93 o -1 5 2 1035.78 884.74 178.05 o 1 5 2 6595.68 7425.15 121.16 o 3 5 2 26.92 178.39 91.65 o 5 5 2 4898.67 4670.47 88.89 o 7 5 2 363.81 427.30 59.68 o 9 5 2 1826.30 1797.44 92.97 o 11 5 2 820.53 880.98 72.43 o 13 5 2 199.41 240.26 73.10 o -12 6 2 2108.93 2317.13 145.43 o -10 6 2 28.25 121.38 86.26 o -8 6 2 2871.92 2798.79 95.24 o -6 6 2 73.10 132.93 71.43 o -4 6 2 1650.01 1381.41 186.12 o -2 6 2 1731.15 1341.91 231.52 o 0 6 2 251.88 295.20 61.84 o 2 6 2 4069.23 4563.05 354.11 o 4 6 2 11.90 212.77 89.09 o 6 6 2 3896.97 3931.37 97.16 o 8 6 2 29.04 125.59 57.53 o -5 7 2 4.02 75.01 80.24 o -3 7 2 564.08 495.24 85.91 o -1 7 2 157.49 146.37 63.40 o 1 7 2 506.78 564.68 79.14 o 3 7 2 3.20 14.79 78.35 o -21 1 3 9.07 59.81 72.76 o -19 1 3 85.90 189.65 91.06 o -17 1 3 21.63 24.71 65.38 o -15 1 3 117.25 139.48 71.95 o -13 1 3 35.71 61.17 58.56 o -11 1 3 259.64 361.56 65.39 o -9 1 3 1202.39 1338.51 79.18 o -7 1 3 5.00 69.21 73.37 o -5 1 3 5601.92 7965.44 129.05 o -3 1 3 782.03 818.78 71.25 o -1 1 3 1354.93 1094.96 76.12 o 1 1 3 41.11 59.25 60.25 o 3 1 3 953.41 1070.31 64.72 o 5 1 3 158.31 152.52 50.07 o 7 1 3 107.97 169.78 52.01 o 9 1 3 1688.18 1733.99 71.54 o 11 1 3 5.87 19.43 58.77 o 13 1 3 293.27 233.64 51.59 o 15 1 3 6.03 69.90 57.38 o 17 1 3 68.97 87.26 65.49 o -20 2 3 1183.79 1116.95 73.60 o -18 2 3 1170.28 928.65 58.83 o -16 2 3 618.20 529.90 71.99 o -14 2 3 5751.36 5677.40 90.87 o -12 2 3 1309.34 1192.78 70.84 o -10 2 3 15664.86 18649.46 589.69 o -8 2 3 48.55 20.52 79.62 o -6 2 3 5085.73 5458.67 108.12 o -4 2 3 3895.72 4206.74 132.46 o -2 2 3 124.15 72.27 51.94 o 0 2 3 13709.19 13567.59 430.51 o 2 2 3 794.45 795.40 99.90 o 4 2 3 16687.61 15697.19 488.25 o 6 2 3 148.43 128.88 63.92 o 8 2 3 1225.05 1365.21 101.54 o 10 2 3 904.88 805.83 122.25 o 12 2 3 133.28 164.54 60.39 o 14 2 3 1799.64 1758.21 88.11 o 16 2 3 221.81 183.06 62.46 o -19 3 3 1810.29 1443.23 87.68 o -17 3 3 594.52 510.23 63.65 o -15 3 3 5427.71 5611.58 92.71 o -13 3 3 86.73 34.38 50.00 o -11 3 3 3332.44 3347.19 166.64 o -9 3 3 1709.78 1539.03 97.11 o -7 3 3 3074.69 2973.64 248.32 o -5 3 3 9344.77 9198.14 438.80 o -3 3 3 1778.30 1799.44 193.40 o -1 3 3 9366.44 7692.75 702.19 o 1 3 3 374.60 257.41 65.18 o 3 3 3 967.94 1170.76 80.32 o 5 3 3 1276.14 1311.10 77.83 o 7 3 3 234.23 210.78 55.56 o 9 3 3 4000.43 4089.77 262.31 o 11 3 3 171.58 125.17 65.38 o 13 3 3 1706.76 1661.58 91.66 o 15 3 3 558.09 555.73 69.57 o -18 4 3 327.98 387.80 62.56 o -16 4 3 1209.90 1060.96 72.44 o -14 4 3 1443.91 1238.57 73.11 o -12 4 3 190.46 261.29 52.09 o -10 4 3 9015.15 8572.40 294.37 o -8 4 3 2725.73 2558.52 95.90 o -6 4 3 9193.52 9581.52 478.97 o -4 4 3 8395.60 6933.71 719.17 o -2 4 3 2498.10 1995.72 198.11 o 0 4 3 10153.98 11129.03 143.15 o 2 4 3 24.53 100.40 62.99 o 4 4 3 15629.79 14866.53 1798.91 o 6 4 3 6255.50 6061.94 371.83 o 8 4 3 6888.17 6683.31 284.50 o 10 4 3 4419.18 4259.22 129.26 o 12 4 3 1721.97 1574.32 81.11 o 14 4 3 2105.71 2026.22 82.38 o -15 5 3 2090.66 1826.64 160.80 o -13 5 3 671.33 769.51 78.88 o -11 5 3 1665.58 1431.12 90.74 o -9 5 3 307.16 327.82 65.80 o -7 5 3 287.39 314.19 75.19 o -5 5 3 2218.27 1987.24 201.89 o -3 5 3 2367.68 1897.72 249.05 o -1 5 3 7152.54 5350.26 889.73 o 1 5 3 8259.46 9773.56 247.21 o 3 5 3 3430.71 3201.90 223.82 o 5 5 3 1844.69 1945.63 95.07 o 7 5 3 445.71 436.09 64.87 o 9 5 3 1449.29 1438.92 93.84 o 11 5 3 1399.39 1333.57 72.14 o -12 6 3 142.54 220.32 74.63 o -10 6 3 3977.43 3763.58 269.32 o -8 6 3 1058.92 1112.02 89.05 o -6 6 3 5963.53 5593.30 431.10 o -4 6 3 971.92 971.55 164.48 o -2 6 3 2522.79 1922.26 397.05 o 0 6 3 193.52 354.80 75.15 o 2 6 3 18.04 83.87 69.58 o 4 6 3 1288.24 1403.21 93.26 o 6 6 3 4269.00 4163.01 113.94 o 8 6 3 694.24 771.85 65.16 o -5 7 3 2438.64 2058.81 303.11 o -3 7 3 162.27 122.62 62.79 o -1 7 3 5057.49 5492.13 203.23 o 1 7 3 1922.92 2219.31 152.06 o -22 0 4 3223.74 3041.70 111.51 o -20 0 4 1386.81 1186.02 105.23 o -18 0 4 691.72 761.42 101.53 o -16 0 4 6760.46 6865.98 130.55 o -14 0 4 57.10 54.65 118.48 o -12 0 4 17136.19 19067.80 185.61 o -10 0 4 1270.35 1403.67 119.13 o -8 0 4 20472.59 23680.28 227.56 o -4 0 4 1801.41 2370.08 131.18 o -2 0 4 36019.51 30552.23 3055.16 o 0 0 4 5680.86 4907.29 150.93 o 2 0 4 40925.06 40777.16 700.61 o 4 0 4 4249.08 4398.87 526.36 o 6 0 4 8880.45 9585.27 901.18 o 8 0 4 15238.10 17692.62 1732.32 o 10 0 4 802.65 761.99 71.59 o 12 0 4 6385.18 6294.32 511.90 o 14 0 4 1119.15 1127.79 183.73 o 16 0 4 2707.22 2509.52 307.81 o -21 1 4 3942.28 3641.36 220.88 o -19 1 4 277.79 236.36 83.24 o -17 1 4 15840.95 16605.79 1093.67 o -15 1 4 1477.16 1630.89 103.17 o -13 1 4 14443.16 15039.42 169.92 o -11 1 4 15535.15 17135.99 309.79 o -9 1 4 1903.84 2071.86 134.91 o -7 1 4 34102.15 45700.70 225.73 o -5 1 4 170.68 338.01 74.54 o -3 1 4 72686.70 70902.41 354.65 o -1 1 4 17304.90 13575.61 689.59 o 1 1 4 11873.98 10828.94 311.69 o 3 1 4 37084.75 35702.91 1549.14 o 5 1 4 214.13 273.37 54.32 o 7 1 4 25065.75 24004.70 492.18 o 9 1 4 1161.88 1175.77 56.61 o 11 1 4 13032.35 14251.50 586.19 o 13 1 4 5137.05 5199.16 230.89 o 15 1 4 457.20 486.50 51.70 o 17 1 4 2928.73 2633.94 77.94 o -20 2 4 395.38 439.50 85.28 o -18 2 4 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