#------------------------------------------------------------------------------ #$Date: 2024-09-04 05:09:01 +0300 (Wed, 04 Sep 2024) $ #$Revision: 294362 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/26/2312619.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312619 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.2999 _cell_length_b 12.7329 _cell_length_c 17.5349 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.7686 _cod_data_source_file op3032matrine-sasup3.hkl _cod_data_source_block matrine-sa _shelx_title ' Matrine-SA.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.53 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 3435.92 3155.56 87.31 o 4 0 0 98.57 95.85 1.65 o 6 0 0 2224.43 1959.39 107.02 o 8 0 0 9.29 7.68 0.75 o 10 0 0 80.81 74.72 2.41 o 12 0 0 153.11 139.84 4.58 o 1 1 0 5768.16 5240.80 110.82 o 2 1 0 488.13 394.19 16.49 o 3 1 0 1476.51 1425.57 31.55 o 4 1 0 430.12 369.48 7.76 o 5 1 0 34.18 37.02 0.64 o 6 1 0 6.99 9.00 0.39 o 7 1 0 206.40 231.03 3.20 o 8 1 0 44.49 48.28 1.15 o 9 1 0 24.64 24.66 1.03 o 10 1 0 7.16 6.94 0.75 o 11 1 0 9.64 10.52 1.24 o 12 1 0 22.44 16.91 1.17 o 0 2 0 23570.36 21320.80 747.92 o 1 2 0 18.69 25.19 0.35 o 2 2 0 12992.66 12539.95 245.39 o 3 2 0 2267.11 2244.81 44.88 o 4 2 0 3853.53 3794.21 98.61 o 5 2 0 489.60 485.13 15.11 o 6 2 0 156.09 161.38 2.06 o 7 2 0 52.73 64.14 1.18 o 8 2 0 99.70 101.71 1.82 o 9 2 0 42.18 39.80 1.22 o 10 2 0 8.05 5.80 0.78 o 11 2 0 15.82 13.07 1.09 o 12 2 0 9.57 8.10 1.27 o 1 3 0 274.49 226.43 8.32 o 2 3 0 815.45 790.78 39.02 o 3 3 0 2234.06 2288.14 94.25 o 4 3 0 107.36 119.86 1.35 o 5 3 0 491.52 407.66 8.04 o 6 3 0 190.95 191.96 2.86 o 7 3 0 10.87 14.79 0.66 o 8 3 0 18.87 19.76 0.78 o 9 3 0 333.99 344.49 5.09 o 10 3 0 192.87 191.38 3.63 o 11 3 0 0.29 -0.57 0.58 o 1 4 0 32.42 22.72 0.43 o 3 4 0 2879.44 3237.78 128.77 o 4 4 0 1037.33 1076.91 62.90 o 5 4 0 252.32 255.03 4.27 o 6 4 0 10.41 11.36 0.52 o 7 4 0 68.39 67.22 1.48 o 8 4 0 3.70 3.43 0.50 o 9 4 0 28.99 29.03 1.13 o 10 4 0 1.50 1.03 0.73 o 11 4 0 39.84 38.85 1.62 o 1 5 0 1.51 1.63 0.12 o 2 5 0 4190.52 4376.76 113.75 o 3 5 0 66.15 48.35 0.82 o 4 5 0 2208.34 2300.72 104.70 o 5 5 0 542.91 579.94 18.25 o 6 5 0 377.39 377.24 12.88 o 7 5 0 7.15 5.93 0.46 o 8 5 0 343.91 342.15 5.68 o 9 5 0 53.96 57.33 1.58 o 10 5 0 0.17 0.37 0.55 o 11 5 0 48.75 46.23 1.47 o 0 6 0 4385.11 4656.67 172.91 o 1 6 0 1790.54 1843.16 52.83 o 2 6 0 865.48 896.84 28.68 o 3 6 0 1674.69 1681.36 79.75 o 4 6 0 370.43 403.60 14.93 o 5 6 0 60.88 71.89 1.14 o 6 6 0 59.39 66.88 1.21 o 7 6 0 70.89 70.78 1.33 o 8 6 0 43.28 43.41 1.13 o 9 6 0 11.12 10.87 0.73 o 10 6 0 47.77 44.10 1.29 o 11 6 0 1.86 0.50 0.69 o 1 7 0 619.78 679.28 40.94 o 2 7 0 56.00 54.61 0.72 o 3 7 0 7.74 10.24 0.32 o 4 7 0 144.01 160.36 1.97 o 5 7 0 91.89 103.43 1.38 o 7 7 0 1.97 1.25 0.40 o 8 7 0 17.24 17.81 1.03 o 9 7 0 5.99 6.36 0.74 o 10 7 0 29.65 27.50 2.49 o 0 8 0 539.76 516.40 34.12 o 1 8 0 1035.54 1007.80 35.79 o 2 8 0 423.79 443.47 16.21 o 3 8 0 48.56 40.09 0.68 o 4 8 0 212.35 222.02 2.78 o 5 8 0 0.05 0.19 0.21 o 6 8 0 352.70 354.48 5.00 o 7 8 0 176.59 149.87 2.11 o 8 8 0 172.75 167.21 2.62 o 9 8 0 91.09 89.67 2.50 o 10 8 0 14.14 10.53 1.54 o 1 9 0 161.77 185.44 2.75 o 2 9 0 6.39 5.67 0.37 o 3 9 0 16.22 22.03 0.67 o 4 9 0 96.58 117.49 1.61 o 5 9 0 1.04 0.62 0.24 o 6 9 0 1.12 1.42 0.30 o 7 9 0 10.18 13.44 1.00 o 8 9 0 138.13 127.32 5.43 o 9 9 0 35.76 37.12 1.96 o 10 9 0 21.46 19.34 1.81 o 0 10 0 462.87 461.60 40.51 o 1 10 0 4.53 3.93 0.36 o 2 10 0 544.51 546.23 21.32 o 3 10 0 14.33 13.59 0.53 o 4 10 0 96.39 90.32 1.49 o 5 10 0 49.51 48.99 1.05 o 6 10 0 3.15 1.17 0.33 o 7 10 0 11.97 13.29 0.91 o 8 10 0 75.17 70.25 1.98 o 9 10 0 3.40 4.62 1.19 o 1 11 0 3.47 3.54 0.39 o 2 11 0 55.58 52.69 1.06 o 3 11 0 197.48 186.66 2.74 o 4 11 0 120.04 131.55 1.94 o 5 11 0 0.76 0.23 0.33 o 6 11 0 1.08 1.38 0.49 o 7 11 0 0.28 0.45 0.75 o 8 11 0 59.84 70.74 5.04 o 9 11 0 0.00 0.43 1.02 o 0 12 0 237.35 244.57 4.24 o 1 12 0 32.63 31.93 0.92 o 2 12 0 46.11 47.71 1.00 o 3 12 0 42.78 38.90 1.01 o 4 12 0 118.01 132.61 1.95 o 5 12 0 3.19 4.67 0.55 o 6 12 0 49.03 47.09 1.79 o 7 12 0 9.08 8.77 1.05 o 8 12 0 0.64 0.18 1.05 o 1 13 0 12.81 12.58 0.58 o 2 13 0 10.52 8.67 0.52 o 3 13 0 46.27 38.76 1.00 o 4 13 0 52.89 54.12 1.49 o 5 13 0 4.89 3.37 0.60 o 6 13 0 265.40 268.16 9.57 o 7 13 0 1.43 0.95 0.76 o 0 14 0 379.11 378.25 7.51 o 1 14 0 3.41 4.18 0.54 o 2 14 0 38.00 37.22 1.07 o 3 14 0 3.74 3.66 0.49 o 4 14 0 10.07 11.22 0.65 o 5 14 0 27.40 30.94 1.34 o 6 14 0 42.33 32.31 1.76 o 1 15 0 17.55 16.94 0.77 o 2 15 0 2.71 2.66 0.48 o 3 15 0 132.84 130.38 3.20 o 4 15 0 23.74 26.95 1.06 o 5 15 0 0.22 1.47 0.84 o 0 16 0 56.98 59.50 1.95 o 1 16 0 15.16 14.84 1.20 o 2 16 0 147.45 143.71 3.13 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12 1 1 14.58 15.22 1.35 o -11 2 1 4.72 7.08 0.82 o -10 2 1 135.17 130.10 2.76 o -9 2 1 149.08 139.43 2.47 o -8 2 1 66.44 65.91 1.44 o -7 2 1 78.07 79.71 1.35 o -6 2 1 14.72 14.06 0.58 o -5 2 1 167.27 173.54 2.62 o -4 2 1 31.11 34.87 0.47 o -3 2 1 1122.25 1098.88 43.42 o -2 2 1 5989.27 5254.29 206.81 o -1 2 1 6071.96 5652.07 313.84 o 0 2 1 56.32 48.01 0.51 o 1 2 1 6051.79 5428.48 115.89 o 2 2 1 5997.75 5659.65 136.44 o 3 2 1 1126.02 1108.22 26.77 o 4 2 1 30.17 33.80 0.67 o 5 2 1 169.96 175.16 2.46 o 6 2 1 14.32 14.89 0.57 o 7 2 1 77.73 76.87 1.22 o 8 2 1 65.83 64.07 1.27 o 9 2 1 149.73 141.88 2.67 o 10 2 1 135.11 132.14 2.60 o 11 2 1 4.91 4.98 0.78 o 12 2 1 13.85 15.78 2.35 o -11 3 1 183.62 182.63 3.68 o -10 3 1 37.40 35.95 1.48 o -9 3 1 36.02 40.27 1.40 o -8 3 1 98.36 103.68 1.83 o -7 3 1 35.49 40.39 0.85 o -6 3 1 18.67 17.28 0.62 o -5 3 1 133.99 147.97 1.93 o -4 3 1 1156.03 1148.77 66.53 o -3 3 1 1219.55 1174.34 57.79 o -2 3 1 423.57 413.20 14.71 o -1 3 1 1094.00 1028.69 28.90 o 0 3 1 6.76 6.46 0.26 o 1 3 1 1089.96 1027.83 29.44 o 3 3 1 1217.76 1192.57 27.96 o 4 3 1 1148.45 1202.75 29.52 o 5 3 1 134.15 147.36 1.68 o 6 3 1 18.51 17.02 0.52 o 7 3 1 35.73 40.95 0.93 o 8 3 1 98.61 101.18 1.72 o 9 3 1 36.31 40.23 1.45 o 10 3 1 36.64 36.23 1.57 o 11 3 1 182.86 178.11 3.78 o -11 4 1 153.61 143.08 4.82 o -10 4 1 455.29 476.62 14.53 o -9 4 1 19.44 19.35 1.00 o -8 4 1 0.89 1.59 0.47 o -7 4 1 38.64 35.78 1.04 o -6 4 1 6.31 8.99 0.48 o -5 4 1 41.54 52.01 0.70 o -3 4 1 1204.69 1173.06 59.28 o -1 4 1 2377.61 2301.58 62.56 o 0 4 1 2607.64 2874.73 75.82 o 1 4 1 2375.53 2398.40 105.32 o 2 4 1 415.98 382.06 13.65 o 3 4 1 1208.64 1192.73 27.42 o 4 4 1 709.96 663.93 23.46 o 5 4 1 41.36 50.02 0.72 o 6 4 1 5.99 7.51 0.60 o 7 4 1 38.53 34.31 0.90 o 8 4 1 0.89 1.58 0.41 o 9 4 1 19.66 22.10 1.05 o 10 4 1 454.85 482.53 11.43 o 11 4 1 153.08 144.63 2.72 o -11 5 1 216.59 196.96 3.96 o -10 5 1 37.64 36.88 1.24 o -9 5 1 62.61 62.89 1.56 o -8 5 1 86.67 87.22 1.82 o -7 5 1 103.68 96.35 1.66 o -6 5 1 145.15 140.89 3.24 o -5 5 1 63.06 67.97 0.98 o -4 5 1 456.56 442.19 15.99 o -3 5 1 9.67 12.75 0.29 o -2 5 1 2096.34 2216.52 90.84 o -1 5 1 599.25 631.13 21.67 o 0 5 1 114.37 107.91 1.81 o 1 5 1 591.61 600.01 21.46 o 2 5 1 2095.58 2155.04 60.14 o 3 5 1 9.19 12.43 0.49 o 5 5 1 62.95 67.80 1.03 o 6 5 1 143.14 143.30 3.10 o 7 5 1 103.79 98.23 1.53 o 8 5 1 86.28 82.79 1.67 o 9 5 1 63.40 64.18 1.58 o 10 5 1 37.68 37.75 1.36 o 11 5 1 216.31 193.66 5.47 o -11 6 1 74.65 71.43 2.28 o -10 6 1 61.37 62.71 1.46 o -9 6 1 208.85 203.82 2.90 o -8 6 1 172.04 172.64 2.70 o -7 6 1 316.25 326.25 4.44 o -6 6 1 90.74 97.25 1.56 o -5 6 1 689.64 723.42 18.17 o -4 6 1 304.95 280.55 4.41 o -3 6 1 1796.54 1946.80 89.56 o -2 6 1 97.32 97.20 1.21 o -1 6 1 549.13 534.08 18.55 o 0 6 1 18.91 16.36 0.35 o 1 6 1 546.80 492.73 18.34 o 2 6 1 97.24 95.02 1.20 o 3 6 1 1795.51 1944.67 88.70 o 4 6 1 304.61 284.96 4.47 o 5 6 1 691.31 683.10 55.44 o 6 6 1 90.94 97.65 1.55 o 7 6 1 315.38 330.18 5.04 o 8 6 1 171.62 166.88 2.69 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129.29 1.93 o 4 8 1 341.35 334.78 5.34 o 5 8 1 138.54 129.83 1.85 o 6 8 1 16.35 18.72 1.30 o 7 8 1 33.63 34.29 1.39 o 8 8 1 155.14 145.52 2.80 o 9 8 1 0.07 0.45 0.79 o 10 8 1 13.11 11.44 2.24 o -10 9 1 38.46 35.29 2.71 o -9 9 1 19.69 18.42 1.52 o -8 9 1 40.54 35.03 1.34 o -7 9 1 4.40 5.37 0.42 o -6 9 1 62.82 59.65 1.32 o -5 9 1 172.34 174.82 2.23 o -4 9 1 54.13 56.98 1.06 o -3 9 1 466.97 496.84 18.76 o -2 9 1 55.02 69.03 1.13 o -1 9 1 1010.67 1062.65 38.76 o 0 9 1 128.41 149.03 2.04 o 1 9 1 1006.28 1064.34 39.25 o 2 9 1 55.38 68.63 1.08 o 3 9 1 465.63 452.86 18.55 o 4 9 1 53.81 57.46 1.20 o 5 9 1 172.68 174.59 2.30 o 6 9 1 62.63 62.36 1.52 o 7 9 1 4.24 4.12 0.75 o 8 9 1 40.99 38.27 2.10 o 9 9 1 19.13 19.34 1.40 o 10 9 1 38.39 37.43 2.48 o -9 10 1 7.47 8.07 1.27 o -8 10 1 16.48 18.24 1.27 o -7 10 1 27.63 30.76 1.08 o -6 10 1 45.63 42.59 1.05 o -5 10 1 3.43 4.83 0.44 o -4 10 1 137.53 134.85 2.00 o -3 10 1 22.91 23.24 0.70 o -2 10 1 258.06 271.39 4.30 o -1 10 1 174.80 189.66 2.44 o 0 10 1 45.88 54.74 0.98 o 1 10 1 175.49 190.75 2.56 o 2 10 1 258.68 268.13 5.86 o 3 10 1 23.09 23.54 0.69 o 4 10 1 137.37 130.43 1.89 o 5 10 1 3.50 5.37 0.36 o 6 10 1 45.32 40.50 1.51 o 7 10 1 27.17 31.17 1.42 o 8 10 1 16.39 21.16 1.43 o 9 10 1 7.47 7.15 1.89 o -9 11 1 45.82 26.44 3.62 o -8 11 1 31.34 33.43 3.83 o -7 11 1 31.92 26.99 1.54 o -6 11 1 5.08 6.57 0.48 o -5 11 1 17.77 17.78 0.72 o -4 11 1 76.52 76.17 1.61 o -3 11 1 55.25 62.89 1.20 o -2 11 1 29.40 26.29 0.76 o -1 11 1 1527.68 1472.63 81.03 o 0 11 1 235.48 226.93 2.66 o 1 11 1 1527.94 1443.78 52.14 o 2 11 1 29.88 26.79 0.77 o 3 11 1 54.76 62.88 1.19 o 4 11 1 76.69 75.26 1.31 o 5 11 1 17.40 17.72 0.64 o 6 11 1 5.09 5.84 0.94 o 7 11 1 32.34 28.77 1.48 o 8 11 1 31.52 31.94 3.23 o 9 11 1 45.62 29.85 4.90 o -8 12 1 57.91 57.28 3.57 o -7 12 1 3.82 3.38 0.85 o -6 12 1 3.40 2.68 0.61 o -5 12 1 114.96 122.66 1.96 o -4 12 1 103.35 107.77 1.70 o -3 12 1 81.66 87.89 1.60 o -2 12 1 179.75 182.89 2.61 o -1 12 1 80.53 87.33 1.87 o 0 12 1 417.80 415.04 5.40 o 1 12 1 80.44 84.64 1.56 o 2 12 1 180.08 182.39 2.46 o 3 12 1 82.42 89.23 1.72 o 4 12 1 104.46 106.98 1.68 o 5 12 1 116.45 122.33 2.02 o 6 12 1 3.32 2.87 0.83 o 7 12 1 3.75 3.01 0.87 o 8 12 1 57.72 50.14 3.43 o -7 13 1 14.96 15.32 1.23 o -6 13 1 12.16 13.29 1.09 o -5 13 1 126.00 125.84 3.06 o -4 13 1 33.19 34.58 1.74 o -3 13 1 136.84 144.98 2.14 o -2 13 1 61.94 59.32 1.14 o -1 13 1 289.01 278.68 3.24 o 0 13 1 1.42 1.74 0.35 o 1 13 1 287.64 278.60 3.36 o 2 13 1 61.68 59.80 1.14 o 3 13 1 137.71 144.88 2.12 o 4 13 1 33.24 36.63 1.61 o 5 13 1 126.44 127.34 2.63 o 6 13 1 12.04 12.32 1.26 o 7 13 1 14.95 14.39 1.29 o -6 14 1 11.46 9.07 0.93 o -5 14 1 91.42 92.87 2.36 o -4 14 1 47.56 57.32 1.31 o -3 14 1 27.77 33.70 0.96 o -2 14 1 0.08 0.06 0.37 o -1 14 1 14.72 17.66 0.80 o 0 14 1 46.68 43.29 1.11 o 1 14 1 14.65 18.80 0.79 o 2 14 1 0.07 0.51 0.51 o 3 14 1 27.70 34.16 0.99 o 4 14 1 47.30 58.44 1.24 o 5 14 1 90.87 98.23 2.94 o 6 14 1 11.66 12.41 1.19 o -5 15 1 36.08 35.58 2.81 o -4 15 1 10.58 10.70 0.74 o -3 15 1 21.12 20.95 1.01 o -2 15 1 10.16 13.15 0.67 o -1 15 1 28.85 28.04 0.96 o 0 15 1 60.32 62.64 1.33 o 1 15 1 28.69 27.49 0.97 o 2 15 1 10.34 12.14 0.72 o 3 15 1 21.24 23.83 1.33 o 4 15 1 10.58 10.50 1.07 o 5 15 1 36.06 37.73 1.84 o -3 16 1 58.17 51.97 3.57 o -2 16 1 58.90 57.02 1.58 o -1 16 1 68.29 63.61 1.51 o 0 16 1 61.26 64.45 1.75 o 1 16 1 68.08 64.11 1.56 o 2 16 1 58.50 58.34 1.73 o 3 16 1 59.02 50.47 3.08 o 0 0 2 5438.05 4896.51 123.24 o 1 0 2 366.60 349.57 22.18 o 2 0 2 18956.53 16676.05 339.86 o 3 0 2 1545.71 1471.98 76.11 o 4 0 2 996.82 944.36 30.86 o 5 0 2 289.26 290.96 5.44 o 6 0 2 820.22 766.69 27.72 o 7 0 2 45.83 40.38 1.03 o 8 0 2 1.24 2.03 0.45 o 9 0 2 166.91 184.60 2.81 o 10 0 2 12.92 11.19 0.86 o 11 0 2 45.33 47.83 1.62 o 12 0 2 34.46 32.48 1.69 o -12 1 2 23.68 18.31 2.67 o -11 1 2 77.15 74.22 2.66 o -10 1 2 39.71 36.39 1.40 o -9 1 2 53.68 54.78 1.36 o -8 1 2 182.09 187.97 2.77 o -7 1 2 212.67 217.94 3.20 o -6 1 2 101.30 91.94 1.23 o -5 1 2 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