#------------------------------------------------------------------------------
#$Date: 2017-03-02 08:10:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192770 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/53/1545385.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_1545385
_cell_angle_alpha                111.205
_cell_angle_beta                 90.226
_cell_angle_gamma                109.381
_cell_length_a                   8.0315
_cell_length_b                   9.7147
_cell_length_c                   10.7577
_exptl_crystal_F_000             448.00
_reflns_d_resolution_high        0.8410
_cod_data_source_file            zq4017Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' mxm05 in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            210.54
_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 1534.83 1358.53 19.43 o
3 0 0 1745.44 1922.53 26.82 o
4 0 0 11140.76 11104.36 146.01 o
5 0 0 6792.76 7077.82 86.81 o
6 0 0 49.32 63.79 9.17 o
7 0 0 10.20 27.71 17.80 o
8 0 0 1241.66 1256.20 171.01 o
-9 1 0 819.13 874.67 43.71 o
-8 1 0 71.01 48.55 18.48 o
-7 1 0 1639.64 1734.97 32.96 o
-6 1 0 157.42 176.20 11.48 o
-5 1 0 9400.93 10055.71 162.14 o
-4 1 0 4917.96 5141.23 109.06 o
-3 1 0 740.99 677.54 17.83 o
-2 1 0 826.12 738.68 14.92 o
-1 1 0 6190.05 6884.89 185.30 o
1 1 0 6365.32 6570.69 76.04 o
2 1 0 594.75 530.64 9.66 o
3 1 0 1806.95 1775.48 23.20 o
4 1 0 11191.64 11253.88 131.25 o
5 1 0 5023.93 5209.90 70.53 o
6 1 0 62.16 66.63 6.24 o
7 1 0 1049.76 1024.38 40.18 o
8 1 0 1430.77 1499.72 53.03 o
-9 2 0 76.95 110.08 23.41 o
-8 2 0 489.32 503.67 69.29 o
-7 2 0 4331.12 4250.67 74.13 o
-6 2 0 843.74 862.82 21.85 o
-5 2 0 465.89 471.63 13.40 o
-4 2 0 258.54 272.35 11.51 o
-3 2 0 8786.18 8582.55 126.96 o
-2 2 0 8214.48 8058.32 106.07 o
-1 2 0 5307.93 5151.28 78.93 o
0 2 0 7612.97 7286.55 84.68 o
1 2 0 2.65 6.94 2.62 o
2 2 0 486.74 453.30 8.24 o
3 2 0 895.91 912.48 14.35 o
4 2 0 1645.72 1608.80 22.83 o
5 2 0 191.60 158.46 11.19 o
6 2 0 444.19 359.69 43.73 o
7 2 0 32.44 7.05 34.00 o
8 2 0 524.88 529.79 40.11 o
-9 3 0 63.31 47.73 18.33 o
-8 3 0 1833.00 1897.22 129.60 o
-7 3 0 4366.49 4326.21 63.11 o
-6 3 0 1385.54 1319.04 23.19 o
-5 3 0 95.31 123.51 13.78 o
-4 3 0 3522.67 3525.06 50.98 o
-3 3 0 12540.23 12136.64 197.34 o
-2 3 0 6491.93 6283.61 84.30 o
-1 3 0 1008.08 983.30 15.79 o
0 3 0 1235.05 1281.55 17.29 o
1 3 0 956.96 922.08 12.71 o
2 3 0 3861.97 4040.86 45.22 o
3 3 0 392.98 407.87 11.41 o
4 3 0 729.55 752.98 15.52 o
5 3 0 1003.34 961.75 18.32 o
6 3 0 440.72 455.60 17.12 o
7 3 0 50.97 62.27 13.38 o
-9 4 0 190.85 133.09 23.65 o
-8 4 0 1642.22 1604.81 32.37 o
-7 4 0 1348.64 1326.72 37.91 o
-6 4 0 1626.05 1608.48 36.48 o
-5 4 0 1771.54 1723.34 51.81 o
-4 4 0 2544.63 2508.29 38.86 o
-3 4 0 3608.15 3623.86 62.27 o
-2 4 0 6437.87 6213.23 98.45 o
-1 4 0 10137.83 10039.46 130.95 o
0 4 0 5504.83 5420.33 72.25 o
1 4 0 622.53 584.66 11.00 o
2 4 0 745.77 737.98 12.92 o
3 4 0 3533.73 3589.50 42.30 o
4 4 0 4135.27 4285.32 54.78 o
5 4 0 832.87 850.94 22.41 o
6 4 0 125.51 115.51 11.00 o
7 4 0 377.15 306.78 40.13 o
-9 5 0 40.64 58.95 30.41 o
-8 5 0 80.05 126.79 18.00 o
-7 5 0 29.05 71.97 10.68 o
-6 5 0 77.45 67.75 9.27 o
-5 5 0 2496.84 2421.74 40.03 o
-4 5 0 151.92 198.84 16.07 o
-3 5 0 284.55 348.80 13.21 o
-2 5 0 1649.78 1554.03 22.91 o
-1 5 0 7391.53 7407.12 114.35 o
0 5 0 3103.16 3140.27 39.98 o
1 5 0 97.45 118.17 7.87 o
2 5 0 242.89 278.34 11.56 o
3 5 0 5087.21 5114.73 58.63 o
4 5 0 4537.23 4696.17 61.98 o
5 5 0 388.94 386.21 20.39 o
6 5 0 15.84 -4.28 24.71 o
-9 6 0 259.01 253.37 19.14 o
-8 6 0 729.61 793.05 22.64 o
-7 6 0 852.36 927.89 23.00 o
-6 6 0 4.01 10.93 7.84 o
-5 6 0 177.01 142.34 10.47 o
-4 6 0 1127.56 1035.51 21.73 o
-3 6 0 2670.33 2548.14 35.14 o
-2 6 0 278.44 289.60 11.57 o
-1 6 0 2830.28 2815.67 48.34 o
0 6 0 52.93 52.04 6.45 o
1 6 0 2303.78 2197.08 31.71 o
2 6 0 2.23 6.47 7.62 o
3 6 0 2110.02 2153.67 38.08 o
4 6 0 1326.59 1332.41 34.86 o
5 6 0 23.93 31.70 17.25 o
-8 7 0 2853.68 2956.73 48.84 o
-7 7 0 1808.24 1862.74 34.64 o
-6 7 0 24.23 22.32 8.38 o
-5 7 0 409.82 445.61 24.59 o
-4 7 0 5660.01 5748.97 82.08 o
-3 7 0 4531.31 4488.49 58.03 o
-2 7 0 4.00 10.40 6.74 o
-1 7 0 185.09 173.44 20.73 o
0 7 0 1261.39 1327.92 23.51 o
1 7 0 3151.64 3169.01 43.62 o
2 7 0 751.10 742.51 22.45 o
3 7 0 215.54 222.18 19.87 o
4 7 0 6.18 22.04 15.16 o
-8 8 0 1771.98 1810.27 37.90 o
-7 8 0 713.40 674.61 24.41 o
-6 8 0 48.96 20.00 15.49 o
-5 8 0 201.78 195.49 46.46 o
-4 8 0 3004.33 3122.99 56.94 o
-3 8 0 6396.74 6477.89 89.52 o
-2 8 0 8.07 1.99 8.46 o
-1 8 0 172.67 161.24 15.42 o
0 8 0 3435.28 3499.02 63.79 o
1 8 0 2670.90 2657.63 43.96 o
2 8 0 654.05 688.19 32.22 o
3 8 0 70.68 68.86 16.97 o
-7 9 0 0.03 13.51 17.62 o
-6 9 0 18.11 5.35 18.37 o
-5 9 0 626.23 592.08 44.36 o
-4 9 0 1471.61 1636.53 40.73 o
-3 9 0 546.87 562.60 29.84 o
-2 9 0 40.87 37.74 11.78 o
-1 9 0 91.38 89.22 12.48 o
0 9 0 904.05 926.33 33.78 o
1 9 0 1166.00 1083.56 41.01 o
2 9 0 390.83 390.90 31.78 o
-6 10 0 315.55 355.66 38.18 o
-5 10 0 148.28 123.20 22.81 o
-4 10 0 147.60 94.40 22.54 o
-3 10 0 26.68 30.26 21.95 o
-2 10 0 48.88 37.56 13.19 o
-1 10 0 2.03 -5.48 12.63 o
0 10 0 73.88 25.53 15.88 o
3 -11 1 1517.40 1626.00 58.95 o
4 -11 1 785.62 741.90 46.41 o
0 -10 1 62.94 9.07 15.00 o
1 -10 1 67.45 52.02 14.25 o
2 -10 1 971.54 921.31 28.11 o
3 -10 1 1343.49 1374.37 51.39 o
4 -10 1 557.95 643.29 39.86 o
5 -10 1 199.78 104.90 22.10 o
6 -10 1 442.17 505.98 45.63 o
-2 -9 1 40.48 42.48 18.08 o
-1 -9 1 6.06 8.50 11.14 o
0 -9 1 94.06 72.94 10.50 o
1 -9 1 0.11 -7.38 10.56 o
2 -9 1 66.15 48.97 10.53 o
3 -9 1 535.51 562.70 30.67 o
4 -9 1 98.84 116.04 20.38 o
5 -9 1 985.88 921.24 42.13 o
6 -9 1 213.43 215.22 21.64 o
7 -9 1 4.73 30.01 17.45 o
-3 -8 1 606.64 583.91 30.47 o
-2 -8 1 615.35 581.63 23.97 o
-1 -8 1 608.85 616.99 21.22 o
0 -8 1 319.61 353.92 15.37 o
1 -8 1 723.14 749.09 20.48 o
2 -8 1 315.01 328.73 14.59 o
3 -8 1 1045.86 1084.58 27.71 o
4 -8 1 159.93 128.09 12.72 o
5 -8 1 81.50 75.69 24.28 o
6 -8 1 57.95 47.64 15.75 o
7 -8 1 548.24 485.48 43.94 o
8 -8 1 2.63 21.98 15.83 o
-4 -7 1 439.47 421.41 27.39 o
-3 -7 1 624.68 681.87 30.33 o
-2 -7 1 3573.13 3361.83 107.30 o
-1 -7 1 2239.11 2205.41 32.87 o
0 -7 1 309.74 335.07 13.54 o
1 -7 1 1949.44 1997.54 33.07 o
2 -7 1 4810.86 4749.47 60.85 o
3 -7 1 3834.33 3820.88 58.01 o
4 -7 1 145.49 130.85 11.01 o
5 -7 1 4.63 -11.93 24.28 o
6 -7 1 1680.60 1747.88 52.52 o
7 -7 1 3076.78 3012.36 71.85 o
8 -7 1 554.96 492.73 23.81 o
9 -7 1 160.82 208.06 19.51 o
-5 -6 1 10.36 2.73 15.81 o
-4 -6 1 74.74 54.12 12.82 o
-3 -6 1 1267.20 1264.22 26.47 o
-2 -6 1 3934.97 4056.25 52.82 o
-1 -6 1 851.54 844.94 17.40 o
0 -6 1 104.24 78.90 6.27 o
1 -6 1 2417.39 2439.07 32.41 o
2 -6 1 12983.63 12913.78 171.38 o
3 -6 1 4506.92 4524.72 75.69 o
4 -6 1 87.76 71.26 14.21 o
5 -6 1 167.74 228.45 20.55 o
6 -6 1 5158.02 5089.25 93.12 o
7 -6 1 5258.83 5224.52 102.69 o
8 -6 1 421.44 420.85 18.28 o
9 -6 1 5.57 38.38 12.69 o
-6 -5 1 2.90 -6.07 23.02 o
-5 -5 1 1557.80 1612.98 42.27 o
-4 -5 1 1030.85 999.59 23.13 o
-3 -5 1 1172.12 1117.96 20.99 o
-2 -5 1 1423.36 1367.74 22.47 o
-1 -5 1 399.45 374.33 11.47 o
0 -5 1 3859.92 3648.07 45.39 o
1 -5 1 219.23 173.83 8.39 o
2 -5 1 10469.13 10299.82 158.57 o
3 -5 1 640.14 630.51 17.26 o
4 -5 1 591.27 522.00 21.14 o
5 -5 1 57.13 95.08 9.91 o
6 -5 1 2338.40 2360.81 40.15 o
7 -5 1 3900.44 3844.26 59.56 o
8 -5 1 10.29 40.48 11.06 o
9 -5 1 8.54 12.10 10.04 o
-7 -4 1 45.94 62.50 27.03 o
-6 -4 1 323.90 295.42 36.33 o
-5 -4 1 6752.33 6388.28 314.42 o
-4 -4 1 6259.56 6253.61 77.08 o
-3 -4 1 168.98 126.09 9.36 o
-2 -4 1 86.60 74.12 5.85 o
-1 -4 1 14578.73 14834.99 192.20 o
0 -4 1 5619.82 5202.08 62.08 o
1 -4 1 37.53 35.51 7.92 o
2 -4 1 3180.81 2962.84 61.70 o
3 -4 1 2472.03 2498.80 75.48 o
4 -4 1 5691.48 5667.02 78.43 o
5 -4 1 198.89 237.39 16.57 o
6 -4 1 544.02 523.70 17.85 o
7 -4 1 190.68 201.82 14.63 o
8 -4 1 64.85 44.33 12.32 o
9 -4 1 6.55 26.88 11.86 o
-7 -3 1 15.37 10.14 21.96 o
-6 -3 1 1867.03 1931.42 45.01 o
-5 -3 1 5838.02 5814.63 71.45 o
-4 -3 1 3688.41 3678.96 51.51 o
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-2 -3 1 1740.04 1876.60 22.79 o
-1 -3 1 17878.57 17216.52 198.60 o
0 -3 1 15517.76 14745.40 169.94 o
1 -3 1 669.46 724.77 17.06 o
2 -3 1 1132.11 1305.37 21.94 o
3 -3 1 5839.18 5822.46 69.96 o
4 -3 1 9107.23 9374.84 124.55 o
5 -3 1 1831.26 1877.02 61.85 o
6 -3 1 1462.72 1611.67 34.40 o
7 -3 1 586.14 536.14 18.11 o
8 -3 1 234.61 208.74 21.62 o
9 -3 1 192.59 154.97 45.41 o
-8 -2 1 322.80 246.88 50.90 o
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-6 -2 1 280.29 284.79 23.29 o
-5 -2 1 4260.33 4304.01 96.14 o
-4 -2 1 1363.25 1397.14 20.03 o
-3 -2 1 5.55 13.12 3.31 o
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-1 -2 1 13062.02 12726.33 146.80 o
0 -2 1 6482.94 6244.25 81.27 o
1 -2 1 3659.97 3761.52 50.91 o
2 -2 1 1187.75 1412.00 44.23 o
3 -2 1 2369.54 2433.50 43.14 o
4 -2 1 2937.80 2896.91 37.61 o
5 -2 1 4276.53 4499.44 110.07 o
6 -2 1 3801.44 4006.40 58.06 o
7 -2 1 2740.44 2647.00 43.90 o
8 -2 1 98.51 90.30 11.37 o
9 -2 1 516.39 509.50 68.66 o
-8 -1 1 833.73 829.44 62.12 o
-7 -1 1 753.99 740.81 56.21 o
-6 -1 1 13.53 31.60 8.96 o
-5 -1 1 10.37 35.18 7.27 o
-4 -1 1 94.44 100.74 8.14 o
-3 -1 1 17.32 11.13 4.94 o
-2 -1 1 2.68 8.16 3.48 o
-1 -1 1 752.33 892.67 15.00 o
1 -1 1 180.04 119.84 13.30 o
2 -1 1 11801.38 11933.17 154.00 o
3 -1 1 38.74 71.27 4.66 o
4 -1 1 66.79 109.01 7.84 o
5 -1 1 5162.46 5200.42 71.44 o
6 -1 1 4838.65 4854.98 70.09 o
7 -1 1 357.42 394.20 20.49 o
8 -1 1 99.48 100.35 11.03 o
9 -1 1 411.97 555.88 40.13 o
-8 0 1 323.85 347.15 33.31 o
-7 0 1 1573.22 1500.64 35.83 o
-6 0 1 3097.25 3106.79 55.43 o
-5 0 1 5183.37 5199.14 72.22 o
-4 0 1 865.81 858.99 30.52 o
-3 0 1 20.44 28.17 4.35 o
-2 0 1 6659.67 6594.91 227.75 o
-1 0 1 2083.42 1979.11 46.14 o
1 0 1 276.05 300.17 5.71 o
2 0 1 532.93 645.61 11.56 o
3 0 1 12717.95 13534.27 174.75 o
4 0 1 3036.87 3091.80 42.89 o
5 0 1 1575.85 1480.16 20.65 o
6 0 1 1792.89 1855.11 28.49 o
7 0 1 148.84 153.09 16.07 o
8 0 1 915.68 928.07 40.66 o
-9 1 1 539.30 527.43 40.69 o
-8 1 1 76.55 78.80 32.10 o
-7 1 1 1237.66 1271.26 28.39 o
-6 1 1 5200.20 5231.66 86.45 o
-5 1 1 8055.36 8230.54 128.27 o
-4 1 1 374.58 435.24 16.00 o
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-2 1 1 30370.26 31267.92 820.40 o
-1 1 1 23147.31 22531.30 289.41 o
0 1 1 5637.15 5720.23 60.42 o
1 1 1 353.45 325.16 8.75 o
2 1 1 4431.69 4610.05 54.74 o
3 1 1 21259.62 20807.20 239.80 o
4 1 1 5555.65 5584.40 67.19 o
5 1 1 339.36 327.61 11.15 o
6 1 1 260.78 268.95 11.78 o
7 1 1 2655.34 2612.40 42.19 o
8 1 1 1670.61 1770.00 57.94 o
-9 2 1 0.54 34.44 21.33 o
-8 2 1 705.60 781.40 41.34 o
-7 2 1 381.85 425.07 22.95 o
-6 2 1 7536.12 7721.77 122.71 o
-5 2 1 2448.45 2498.97 39.45 o
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-2 2 1 12545.19 12079.19 157.06 o
-1 2 1 29182.99 28036.31 359.82 o
0 2 1 10.51 12.83 2.85 o
1 2 1 1131.10 1094.58 14.18 o
2 2 1 7378.46 7478.63 80.23 o
3 2 1 20062.13 19811.19 255.88 o
4 2 1 3779.11 3801.40 48.59 o
5 2 1 14.03 7.21 6.10 o
6 2 1 537.66 540.12 18.27 o
7 2 1 3569.61 3654.42 61.83 o
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-7 3 1 16.90 34.52 15.06 o
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-5 3 1 62.81 82.31 12.03 o
-4 3 1 4042.16 3637.81 59.41 o
-3 3 1 308.63 294.62 9.01 o
-2 3 1 4788.36 4578.18 62.94 o
-1 3 1 2955.11 2858.81 35.02 o
0 3 1 2637.68 2654.28 30.08 o
1 3 1 20.76 31.55 3.67 o
2 3 1 3425.68 3316.35 46.18 o
3 3 1 3909.34 3859.08 44.27 o
4 3 1 1939.78 1926.72 27.94 o
5 3 1 356.06 344.78 16.50 o
6 3 1 281.42 289.68 21.48 o
7 3 1 1262.83 1397.96 31.86 o
-9 4 1 1659.00 1567.79 51.86 o
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-7 4 1 353.72 394.04 18.08 o
-6 4 1 172.66 186.79 16.46 o
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0 4 1 8863.08 9119.34 97.77 o
1 4 1 2361.85 2380.07 28.62 o
2 4 1 66.00 67.40 5.60 o
3 4 1 24.85 28.62 6.97 o
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5 4 1 0.88 -6.69 8.65 o
6 4 1 2.26 13.34 10.64 o
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2 5 1 1701.59 1816.04 25.11 o
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5 5 1 143.81 126.89 12.60 o
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3 6 1 1511.36 1567.31 35.36 o
4 6 1 339.68 313.92 31.16 o
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0 7 1 110.83 99.31 10.00 o
1 7 1 275.15 262.51 14.55 o
2 7 1 2690.52 2710.42 45.21 o
3 7 1 513.71 497.49 28.55 o
4 7 1 26.24 45.91 20.32 o
-8 8 1 441.53 491.75 23.10 o
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-6 8 1 526.51 548.87 34.05 o
-5 8 1 3277.49 3281.91 64.50 o
-4 8 1 835.82 832.53 25.66 o
-3 8 1 11.86 19.33 8.65 o
-2 8 1 3.25 0.89 11.76 o
-1 8 1 810.16 777.78 22.14 o
0 8 1 1477.38 1493.52 38.15 o
1 8 1 4.31 -4.42 10.68 o
2 8 1 158.50 148.30 17.58 o
-7 9 1 39.66 39.72 35.48 o
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-5 9 1 3093.55 3129.15 57.92 o
-4 9 1 1027.03 1058.54 26.00 o
-3 9 1 321.52 248.80 18.41 o
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-1 9 1 1996.35 2027.51 45.22 o
0 9 1 1739.72 1691.66 40.63 o
1 9 1 169.18 131.70 24.31 o
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-3 10 1 14.42 13.44 53.63 o
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2 -11 2 499.60 519.52 45.11 o
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4 -11 2 125.67 108.19 31.68 o
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-1 -10 2 116.63 100.48 12.88 o
0 -10 2 29.73 21.60 14.68 o
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