data_2020397 _cell_angle_alpha 81.350 _cell_angle_beta 82.130 _cell_angle_gamma 65.600 _cell_length_a 9.9590 _cell_length_b 10.5310 _cell_length_c 12.6170 _exptl_crystal_F_000 620.00 _reflns_d_resolution_high 0.7704 _cod_data_source_file qs3052IIsup3.hkl _cod_data_source_block II _shelx_title ' P1 in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.13 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 3960.69 3872.78 39.67 o 3 0 0 6507.02 6845.32 63.36 o 4 0 0 9755.38 9952.02 86.89 o 5 0 0 1314.09 1228.01 24.13 o 6 0 0 398.30 369.15 8.41 o 7 0 0 500.61 492.49 12.72 o 8 0 0 2198.65 2211.53 27.32 o 9 0 0 412.80 427.97 11.55 o 10 0 0 94.30 87.53 12.10 o 11 0 0 698.92 652.93 16.46 o -11 1 0 330.72 329.16 16.84 o -10 1 0 1.49 -5.73 5.73 o -9 1 0 500.16 512.40 10.78 o -8 1 0 554.00 593.44 11.90 o -7 1 0 586.86 595.69 9.77 o -6 1 0 1.93 2.77 3.56 o -5 1 0 731.22 737.67 28.92 o -4 1 0 6392.05 6447.09 77.96 o -3 1 0 2778.92 2632.36 28.60 o -2 1 0 13028.12 14177.24 149.40 o -1 1 0 6314.77 6559.24 69.61 o 2 1 0 7058.55 7175.31 113.69 o 3 1 0 6482.41 6442.65 57.56 o 4 1 0 5232.69 5327.90 50.72 o 5 1 0 3170.38 3130.86 29.06 o 6 1 0 1589.58 1560.39 27.35 o 7 1 0 1335.39 1381.94 20.77 o 8 1 0 1344.68 1294.13 15.04 o 9 1 0 108.94 106.79 8.11 o 10 1 0 58.07 50.03 9.26 o 11 1 0 386.77 355.04 31.07 o 12 1 0 422.31 439.20 19.89 o -10 2 0 2.11 1.64 4.63 o -9 2 0 106.37 92.33 9.48 o -8 2 0 781.31 772.53 15.09 o -7 2 0 123.45 128.52 11.52 o -6 2 0 128.78 137.63 13.00 o -5 2 0 347.21 323.15 10.64 o -4 2 0 1881.93 1806.23 21.39 o -3 2 0 4479.80 4544.21 43.12 o -2 2 0 106.32 121.12 8.00 o -1 2 0 14.47 19.62 6.82 o 0 2 0 3745.56 3574.43 84.27 o 1 2 0 2412.65 2450.41 28.64 o 2 2 0 180.52 222.85 9.16 o 3 2 0 3205.55 3123.13 41.99 o 4 2 0 414.61 430.97 8.42 o 5 2 0 3768.42 3902.07 53.22 o 6 2 0 24.52 28.45 11.09 o 7 2 0 512.01 524.71 14.84 o 8 2 0 1556.29 1517.31 32.34 o 9 2 0 267.83 290.74 10.70 o 10 2 0 4.19 8.78 5.80 o 11 2 0 200.22 224.08 78.52 o 12 2 0 122.68 161.43 12.90 o -10 3 0 30.27 10.00 14.00 o -9 3 0 23.85 25.76 11.53 o -8 3 0 218.62 209.71 14.86 o -7 3 0 663.31 645.62 10.36 o -6 3 0 31.19 26.35 5.73 o -5 3 0 67.93 70.31 9.75 o -4 3 0 1366.98 1390.07 27.25 o -3 3 0 4125.04 4250.55 60.60 o -2 3 0 7.75 8.89 4.06 o -1 3 0 563.84 563.48 15.87 o 0 3 0 603.66 555.30 13.91 o 1 3 0 54.05 59.43 9.51 o 2 3 0 380.35 401.33 15.72 o 3 3 0 2135.36 2224.59 35.24 o 4 3 0 4504.01 4577.61 60.80 o 5 3 0 1210.20 1132.89 17.87 o 6 3 0 169.16 162.98 7.89 o 7 3 0 120.78 127.23 8.37 o 8 3 0 1963.23 1998.64 29.83 o 9 3 0 1538.23 1494.40 45.26 o 10 3 0 32.66 29.64 9.36 o 11 3 0 85.34 74.45 11.51 o 12 3 0 205.17 199.24 41.09 o -9 4 0 15.39 27.67 16.17 o -8 4 0 182.21 181.38 8.28 o -7 4 0 987.03 985.31 38.26 o -6 4 0 555.01 563.12 29.17 o -5 4 0 13.43 8.60 3.71 o -4 4 0 699.39 660.70 9.44 o -3 4 0 5334.29 5490.21 62.88 o -2 4 0 2199.24 2150.09 29.90 o -1 4 0 130.79 110.70 9.84 o 0 4 0 3872.49 3750.64 47.76 o 1 4 0 3177.19 3145.71 39.84 o 2 4 0 0.80 1.64 6.69 o 3 4 0 2066.56 2028.12 35.93 o 4 4 0 439.79 310.71 11.68 o 5 4 0 3800.20 3428.31 50.03 o 6 4 0 30.70 83.89 14.55 o 7 4 0 5.81 7.06 5.12 o 8 4 0 1590.69 1555.18 25.79 o 9 4 0 1690.75 1692.56 33.59 o 10 4 0 251.28 253.32 17.25 o 11 4 0 323.75 329.67 16.61 o 12 4 0 375.37 404.93 14.27 o -8 5 0 138.17 176.88 22.34 o -7 5 0 492.22 469.04 28.42 o -6 5 0 1170.92 1225.23 63.27 o -5 5 0 4.37 2.78 5.64 o -4 5 0 1182.66 1130.93 14.45 o -3 5 0 3289.04 3191.16 38.10 o -2 5 0 3963.41 3952.22 46.73 o -1 5 0 1474.82 1470.93 45.43 o 0 5 0 6514.60 6187.08 79.77 o 1 5 0 4020.39 3879.45 65.68 o 2 5 0 1009.70 1058.42 28.76 o 3 5 0 477.07 401.97 31.59 o 4 5 0 3126.26 2924.45 97.52 o 5 5 0 5205.66 5118.29 75.22 o 6 5 0 1323.41 1483.53 26.93 o 7 5 0 1003.80 985.85 18.09 o 8 5 0 1974.79 1989.31 61.10 o 9 5 0 1133.65 1204.89 34.93 o 10 5 0 0.59 -1.68 7.22 o 11 5 0 697.62 706.20 25.36 o 12 5 0 325.16 303.17 39.09 o -8 6 0 155.56 127.36 23.34 o -7 6 0 397.90 379.09 29.17 o -6 6 0 254.62 316.15 21.17 o -5 6 0 25.43 25.12 5.37 o -4 6 0 925.96 942.40 15.67 o -3 6 0 1457.12 1466.58 23.38 o -2 6 0 266.55 260.20 8.66 o -1 6 0 71.08 83.87 7.16 o 0 6 0 5859.41 5879.81 75.38 o 1 6 0 4455.01 4596.27 72.91 o 2 6 0 1102.89 1098.57 39.09 o 3 6 0 1780.73 1708.84 28.30 o 4 6 0 3521.71 3476.96 49.85 o 5 6 0 1897.59 1903.58 38.34 o 6 6 0 409.93 444.62 18.84 o 7 6 0 165.65 172.42 16.15 o 8 6 0 937.92 950.06 18.33 o 9 6 0 592.28 574.94 16.55 o 10 6 0 17.41 15.77 11.96 o 11 6 0 319.92 360.79 42.51 o 12 6 0 328.85 371.99 22.52 o -7 7 0 188.05 227.72 27.84 o -6 7 0 57.64 41.53 13.34 o -5 7 0 9.24 16.60 5.50 o -4 7 0 387.87 444.09 18.32 o -3 7 0 599.20 596.99 36.93 o -2 7 0 29.45 19.90 7.13 o -1 7 0 174.80 187.89 11.53 o 0 7 0 503.79 468.29 23.26 o 1 7 0 1745.45 1763.09 47.09 o 2 7 0 1002.93 1022.13 45.68 o 3 7 0 51.25 69.03 10.49 o 4 7 0 1200.58 1191.59 25.79 o 5 7 0 2551.22 2526.56 49.34 o 6 7 0 483.94 490.09 23.97 o 7 7 0 49.58 34.11 14.77 o 8 7 0 890.58 867.97 39.09 o 9 7 0 520.11 510.02 25.48 o 10 7 0 109.58 139.31 60.76 o 11 7 0 300.16 285.87 21.61 o 12 7 0 196.98 173.97 15.29 o -6 8 0 41.98 31.67 20.50 o -5 8 0 2.27 11.03 7.96 o -4 8 0 76.84 83.85 14.07 o -3 8 0 487.49 472.04 12.75 o -2 8 0 208.91 219.31 15.92 o -1 8 0 95.36 80.77 11.67 o 0 8 0 633.56 649.13 19.69 o 1 8 0 1050.22 1005.40 21.81 o 2 8 0 512.78 468.73 41.51 o 3 8 0 229.06 254.70 14.90 o 4 8 0 367.21 367.85 31.17 o 5 8 0 1230.08 1246.33 35.75 o 6 8 0 485.23 513.96 21.16 o 7 8 0 7.79 12.22 11.36 o 8 8 0 551.17 540.11 22.44 o 9 8 0 371.18 404.84 34.20 o 10 8 0 60.16 73.14 11.28 o 11 8 0 0.44 4.88 18.50 o 12 8 0 134.13 141.00 33.67 o -5 9 0 0.69 13.17 19.84 o -4 9 0 116.51 141.11 14.44 o -3 9 0 277.48 294.48 11.83 o -2 9 0 158.93 155.83 13.50 o -1 9 0 14.52 18.83 9.24 o 0 9 0 351.41 343.63 13.85 o 1 9 0 1176.72 1139.12 55.10 o 2 9 0 865.75 810.98 25.99 o 3 9 0 0.24 -10.22 10.22 o 4 9 0 242.04 245.54 20.57 o 5 9 0 1824.26 1862.08 115.03 o 6 9 0 1015.86 958.99 45.80 o 7 9 0 20.25 25.58 12.60 o 8 9 0 208.42 203.05 21.31 o 9 9 0 1156.59 1129.39 59.35 o 10 9 0 494.22 493.24 24.99 o 11 9 0 0.10 -4.94 9.13 o 12 9 0 297.57 333.48 93.69 o -4 10 0 47.84 59.51 24.84 o -3 10 0 281.14 290.81 20.97 o -2 10 0 385.22 363.54 16.55 o -1 10 0 64.52 49.62 11.28 o 0 10 0 215.57 235.43 13.59 o 1 10 0 1051.98 1032.53 24.75 o 2 10 0 430.51 447.48 22.25 o 3 10 0 52.59 63.49 15.59 o 4 10 0 1047.71 1067.69 45.59 o 5 10 0 1204.14 1225.93 38.58 o 6 10 0 363.43 373.20 21.05 o 7 10 0 58.36 56.31 15.05 o 8 10 0 1051.49 1025.98 41.02 o 9 10 0 745.55 746.96 30.33 o 10 10 0 213.49 194.36 15.32 o 11 10 0 10.30 8.55 12.68 o -2 11 0 191.54 177.73 32.67 o -1 11 0 5.42 9.68 8.36 o 0 11 0 26.16 42.54 14.09 o 1 11 0 562.67 510.64 22.66 o 2 11 0 201.79 234.45 33.59 o 3 11 0 143.11 200.30 97.02 o 4 11 0 528.37 496.34 56.76 o 5 11 0 330.66 354.97 25.81 o 6 11 0 128.31 159.52 18.84 o 7 11 0 18.04 20.64 16.05 o 8 11 0 389.42 390.51 30.92 o 9 11 0 582.88 522.95 47.51 o 10 11 0 64.02 56.02 21.12 o 0 12 0 28.17 67.46 43.43 o 1 12 0 1.60 9.79 10.08 o 2 12 0 50.36 47.99 15.42 o 3 12 0 5.04 -1.57 17.17 o 4 12 0 58.90 55.60 17.11 o 5 12 0 111.97 136.82 17.28 o 6 12 0 71.51 61.76 16.14 o 7 12 0 6.51 8.94 13.98 o 8 12 0 13.25 2.26 16.53 o 9 12 0 284.78 227.27 28.12 o 2 13 0 152.96 86.99 18.10 o 3 13 0 192.56 192.22 40.18 o 4 13 0 1.07 6.88 14.53 o 5 13 0 116.23 124.44 22.09 o 6 13 0 140.55 147.10 37.18 o 7 13 0 52.09 25.39 16.40 o 8 13 0 2.98 -0.06 24.09 o -7 -13 1 329.77 387.36 34.13 o -6 -13 1 138.06 127.69 20.34 o -5 -13 1 26.96 36.31 20.31 o -4 -13 1 229.90 218.90 20.93 o -3 -13 1 93.27 100.50 17.14 o -9 -12 1 91.59 111.93 27.08 o -8 -12 1 400.04 323.07 66.77 o -7 -12 1 141.07 138.35 26.09 o -6 -12 1 35.96 31.62 17.70 o -5 -12 1 11.09 -4.83 14.34 o -4 -12 1 78.48 63.90 18.84 o -3 -12 1 100.58 99.14 15.66 o -2 -12 1 2.48 -2.47 16.09 o -1 -12 1 1.56 -19.50 27.67 o 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