data_2241002 _audit_creation_date 15-07-31 _audit_creation_method CRYSTALS _cell_angle_alpha 97.6670(10) _cell_angle_beta 95.2430(10) _cell_angle_gamma 110.7160(10) _cell_length_a 8.4819(7) _cell_length_b 9.9573(9) _cell_length_c 13.7257(12) _cod_data_source_file xu5864Isup2.hkl _cod_data_source_block I loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_refinement_weight 1 0 0 15892.77 0.00 243.65 l 0.0000E+00 2 0 0 758.93 775.17 13.63 o 0.3134E-03 3 0 0 142.48 134.36 3.97 o 0.3601E-02 4 0 0 2073.87 2027.79 28.72 o 0.3958E-04 5 0 0 294.93 277.81 7.33 o 0.2208E-02 6 0 0 219.66 201.25 7.02 o 0.2934E-02 7 0 0 97.52 100.12 6.78 o 0.3679E-02 8 0 0 53.59 33.83 9.29 o 0.4411E-02 9 0 0 368.43 332.04 20.56 o 0.1629E-02 10 0 0 220.90 191.81 17.11 o 0.2833E-02 -10 1 0 173.84 143.68 15.87 o 0.3040E-02 -9 1 0 383.97 419.42 20.70 o 0.1155E-02 -8 1 0 1531.23 1497.63 31.78 o 0.7588E-04 -7 1 0 95.36 96.06 6.56 o 0.3665E-02 -6 1 0 1048.30 1071.12 17.77 o 0.1526E-03 -5 1 0 1012.11 969.90 16.44 o 0.1854E-03 -4 1 0 2854.16 2606.10 37.96 o 0.2223E-04 -3 1 0 1097.58 961.41 15.80 o 0.1705E-03 -2 1 0 347.48 350.93 5.84 o 0.1572E-02 -1 1 0 3755.28 0.00 46.53 l 0.0000E+00 0 1 0 1.29 0.00 0.88 l 0.0000E+00 1 1 0 963.70 0.00 13.14 l 0.0000E+00 2 1 0 155.62 172.00 3.81 o 0.3160E-02 3 1 0 468.43 561.32 8.46 o 0.5364E-03 4 1 0 2029.95 1964.76 28.47 o 0.4179E-04 5 1 0 460.57 458.48 11.93 o 0.1034E-02 6 1 0 936.54 907.09 20.58 o 0.2215E-03 7 1 0 45.22 32.36 5.49 o 0.4621E-02 8 1 0 228.72 215.90 15.36 o 0.2852E-02 9 1 0 151.02 129.99 14.54 o 0.3292E-02 -10 2 0 349.10 317.78 20.70 o 0.1770E-02 -9 2 0 57.16 49.25 6.68 o 0.3873E-02 -8 2 0 1.33 0.73 3.40 o 0.1473E-01 -7 2 0 3.77 2.16 3.44 o 0.1463E-01 -6 2 0 185.14 163.70 6.24 o 0.3178E-02 -5 2 0 1004.82 984.39 16.17 o 0.1878E-03 -4 2 0 363.23 424.74 7.31 o 0.9788E-03 -3 2 0 1352.78 1283.95 18.76 o 0.9873E-04 -2 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1013.20 1020.62 15.83 o 0.1653E-03 4 3 0 300.78 288.73 10.07 o 0.2151E-02 5 3 0 211.01 213.59 9.01 o 0.3038E-02 6 3 0 94.62 99.46 6.95 o 0.3698E-02 7 3 0 174.39 179.76 9.17 o 0.3309E-02 8 3 0 7.64 2.52 6.49 o 0.1424E-01 -11 4 0 94.72 81.06 12.19 o 0.3497E-02 -10 4 0 20.15 15.22 5.62 o 0.1238E-01 -9 4 0 14.81 13.91 4.96 o 0.1257E-01 -8 4 0 171.61 189.32 9.02 o 0.2940E-02 -7 4 0 1118.94 1108.16 24.57 o 0.1467E-03 -6 4 0 1271.55 1203.62 20.28 o 0.1161E-03 -5 4 0 301.49 306.50 7.09 o 0.1971E-02 -4 4 0 3055.87 2993.83 40.40 o 0.1842E-04 -3 4 0 643.77 635.01 10.56 o 0.4970E-03 -2 4 0 4085.75 3838.66 51.92 o 0.1107E-04 -1 4 0 463.95 381.30 7.95 o 0.1125E-02 0 4 0 775.92 714.30 11.90 o 0.3565E-03 1 4 0 5969.37 4923.22 93.25 o 0.6065E-05 2 4 0 7345.02 6353.47 114.54 o 0.4217E-05 3 4 0 174.37 239.24 7.41 o 0.2144E-02 4 4 0 3.59 5.18 3.11 o 0.1474E-01 5 4 0 303.56 305.67 11.29 o 0.2012E-02 6 4 0 131.38 120.59 8.15 o 0.3587E-02 7 4 0 210.39 229.78 10.51 o 0.2686E-02 8 4 0 134.78 129.33 14.49 o 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181.96 174.07 6.91 o 0.3313E-02 -4 5 2 765.75 659.84 12.98 o 0.3881E-03 -3 5 2 612.94 614.46 10.76 o 0.5369E-03 -2 5 2 2570.97 2425.35 34.57 o 0.2658E-04 -1 5 2 2219.05 2072.88 30.39 o 0.3588E-04 0 5 2 3378.92 3170.61 53.38 o 0.1580E-04 1 5 2 861.72 898.04 18.53 o 0.2167E-03 2 5 2 630.56 661.75 15.55 o 0.4471E-03 3 5 2 169.08 171.08 7.99 o 0.3468E-02 4 5 2 714.63 769.53 18.54 o 0.3207E-03 5 5 2 131.75 128.58 8.38 o 0.3636E-02 6 5 2 40.78 31.37 6.09 o 0.4812E-02 7 5 2 131.33 127.62 14.31 o 0.3549E-02 -10 6 2 204.61 196.39 15.50 o 0.3086E-02 -9 6 2 448.65 467.02 21.90 o 0.9711E-03 -8 6 2 1400.93 1471.52 43.52 o 0.7793E-04 -7 6 2 424.09 415.53 19.00 o 0.1228E-02 -6 6 2 1531.26 1532.34 23.95 o 0.7189E-04 -5 6 2 934.04 964.62 15.85 o 0.1882E-03 -4 6 2 2052.00 2116.13 29.29 o 0.3530E-04 -3 6 2 91.60 90.17 3.89 o 0.3711E-02 -2 6 2 646.30 648.62 14.44 o 0.4683E-03 -1 6 2 42.01 32.79 2.92 o 0.4548E-02 0 6 2 332.36 292.82 10.15 o 0.1894E-02 1 6 2 264.16 254.69 9.30 o 0.2508E-02 2 6 2 2361.07 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218.09 220.22 8.56 o 0.2999E-02 3 -7 9 142.67 146.34 7.45 o 0.3622E-02 4 -7 9 640.20 636.02 17.35 o 0.5160E-03 5 -7 9 24.20 19.97 4.78 o 0.8020E-02 6 -7 9 49.82 52.83 6.40 o 0.3934E-02 7 -7 9 2.19 3.01 3.89 o 0.1452E-01 8 -7 9 25.02 17.20 6.16 o 0.9234E-02 -6 -6 9 167.22 154.20 16.38 o 0.3355E-02 -5 -6 9 1027.51 1071.99 25.80 o 0.1587E-03 -4 -6 9 1117.74 1139.79 26.53 o 0.1394E-03 -3 -6 9 208.20 204.24 9.73 o 0.3102E-02 -2 -6 9 70.91 62.68 6.15 o 0.3685E-02 -1 -6 9 109.46 106.10 6.79 o 0.3714E-02 0 -6 9 -0.05 0.84 2.14 o 0.1478E-01 1 -6 9 103.53 112.30 6.07 o 0.3561E-02 2 -6 9 2.65 1.63 2.62 o 0.1473E-01 3 -6 9 997.84 978.85 22.33 o 0.1894E-03 4 -6 9 1959.43 1975.05 37.78 o 0.4186E-04 5 -6 9 408.72 435.21 13.73 o 0.1032E-02 6 -6 9 196.70 192.90 10.16 o 0.3185E-02 7 -6 9 208.41 234.71 10.92 o 0.2560E-02 8 -6 9 22.91 19.39 6.07 o 0.9057E-02 -7 -5 9 17.80 18.15 8.19 o 0.1003E-01 -6 -5 9 23.97 17.39 8.37 o 0.9978E-02 -5 -5 9 637.12 662.45 28.11 o 0.4618E-03 -4 -5 9 601.56 553.18 17.06 o 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22.17 4.63 o 0.7646E-02 5 -1 9 902.55 893.73 22.36 o 0.2414E-03 6 -1 9 540.01 567.87 16.98 o 0.6479E-03 7 -1 9 336.59 348.33 13.83 o 0.1667E-02 8 -1 9 1131.91 1122.05 29.13 o 0.1444E-03 -9 0 9 189.20 164.86 15.46 o 0.3083E-02 -8 0 9 311.25 323.47 19.23 o 0.1836E-02 -7 0 9 459.81 497.02 14.90 o 0.7930E-03 -6 0 9 121.47 116.08 7.65 o 0.3617E-02 -5 0 9 688.07 716.12 17.87 o 0.3878E-03 -4 0 9 45.45 59.90 5.03 o 0.3573E-02 -3 0 9 850.22 852.05 19.25 o 0.2680E-03 -2 0 9 568.21 599.97 14.30 o 0.5393E-03 -1 0 9 2205.08 2146.22 30.93 o 0.3484E-04 0 0 9 3735.08 3528.03 49.71 o 0.1307E-04 1 0 9 1304.86 1291.09 20.55 o 0.1013E-03 2 0 9 202.73 211.57 6.62 o 0.2859E-02 3 0 9 809.67 803.67 19.40 o 0.3023E-03 4 0 9 843.90 871.06 20.77 o 0.2348E-03 5 0 9 6.42 4.76 4.02 o 0.2408E-01 6 0 9 39.29 33.44 6.35 o 0.4665E-02 7 0 9 916.55 977.25 24.51 o 0.1831E-03 -10 1 9 44.12 16.18 9.20 o 0.9168E-02 -9 1 9 10.70 18.05 4.66 o 0.8343E-02 -8 1 9 105.32 93.55 8.13 o 0.3490E-02 -7 1 9 497.97 490.54 15.70 o 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