#------------------------------------------------------------------------------
#$Date: 2020-01-31 07:51:43 +0200 (Fri, 31 Jan 2020) $
#$Revision: 247406 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/19/2021966.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_2021966
_cell_angle_alpha                117.970
_cell_angle_beta                 93.190
_cell_angle_gamma                99.120
_cell_length_a                   7.4900
_cell_length_b                   9.4200
_cell_length_c                   9.6533
_exptl_crystal_F_000             418.00
_reflns_d_resolution_high        0.7715
_cod_data_source_file            jx30521sup2.hkl
_cod_data_source_block           1
_shelx_title                     ' 1 in P1 New: P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            154.38
_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
1 0 0 6544.16 6035.49 73.06 o
2 0 0 777.83 740.07 28.08 o
3 0 0 7308.32 6764.86 117.03 o
4 0 0 12873.10 12400.36 220.79 o
5 0 0 4806.22 4709.69 85.72 o
6 0 0 5.12 21.76 15.52 o
7 0 0 624.48 606.76 54.61 o
8 0 0 2173.53 2121.61 116.76 o
9 0 0 1169.89 1182.71 141.97 o
-9 1 0 2.21 44.85 19.81 o
-8 1 0 2360.82 2386.68 166.83 o
-7 1 0 2390.82 2573.86 111.96 o
-6 1 0 3273.29 3420.12 230.95 o
-5 1 0 532.43 622.80 73.84 o
-4 1 0 3775.43 3633.12 89.67 o
-3 1 0 4200.25 3742.95 84.76 o
-2 1 0 2514.01 2286.31 58.18 o
-1 1 0 4884.99 4700.92 58.93 o
0 1 0 10378.07 9559.80 278.11 o
1 1 0 11130.35 10858.54 227.35 o
2 1 0 4133.25 3779.88 175.40 o
3 1 0 316.19 277.82 46.29 o
4 1 0 1055.49 1030.81 48.59 o
5 1 0 4720.10 4583.83 154.48 o
6 1 0 3325.61 3325.89 82.56 o
7 1 0 150.52 98.22 75.18 o
8 1 0 158.08 82.42 30.86 o
9 1 0 1503.31 1905.40 208.49 o
-9 2 0 1127.13 908.08 276.13 o
-8 2 0 15.09 35.76 18.18 o
-7 2 0 772.10 731.88 101.05 o
-6 2 0 2590.17 2686.17 98.84 o
-5 2 0 5013.13 4878.40 77.84 o
-4 2 0 631.98 596.77 45.69 o
-3 2 0 2148.73 1922.29 55.30 o
-2 2 0 13906.23 12843.20 193.05 o
-1 2 0 4372.28 4591.36 78.00 o
0 2 0 5731.07 5668.77 73.41 o
1 2 0 23833.73 23793.76 558.44 o
2 2 0 9926.07 9752.64 224.44 o
3 2 0 6528.80 6661.44 186.37 o
4 2 0 582.87 521.91 50.58 o
5 2 0 73.23 48.32 17.53 o
6 2 0 3862.03 3651.35 165.11 o
7 2 0 1746.73 1702.22 130.65 o
8 2 0 442.88 408.58 72.87 o
-9 3 0 1367.90 1317.71 295.68 o
-8 3 0 2006.53 2126.14 133.96 o
-7 3 0 79.91 44.39 17.34 o
-6 3 0 549.74 502.49 35.46 o
-5 3 0 2374.65 2258.12 69.61 o
-4 3 0 7931.15 7759.27 147.83 o
-3 3 0 2134.64 1942.68 58.68 o
-2 3 0 1071.02 1177.84 52.11 o
-1 3 0 1489.12 1309.72 33.63 o
0 3 0 14527.58 14377.34 195.16 o
1 3 0 944.05 901.01 46.98 o
2 3 0 2111.06 2271.98 94.13 o
3 3 0 3924.12 3816.46 128.25 o
4 3 0 2304.00 2308.15 91.56 o
5 3 0 2204.12 2032.79 99.10 o
6 3 0 204.12 185.52 54.52 o
7 3 0 1530.64 1651.64 105.96 o
8 3 0 1249.78 1306.16 155.17 o
-9 4 0 29.00 29.91 36.69 o
-8 4 0 1068.82 978.84 116.59 o
-7 4 0 2643.42 2707.71 93.27 o
-6 4 0 652.29 643.32 86.59 o
-5 4 0 628.03 567.83 45.09 o
-4 4 0 2703.91 2589.62 87.01 o
-3 4 0 10547.25 11212.29 200.15 o
-2 4 0 4610.44 4863.70 168.63 o
-1 4 0 1734.72 1816.31 47.19 o
0 4 0 357.62 319.61 19.18 o
1 4 0 11467.85 11796.91 218.01 o
2 4 0 1810.34 1842.99 80.07 o
3 4 0 600.18 614.67 51.27 o
4 4 0 533.62 701.94 66.18 o
5 4 0 2421.19 2363.70 127.91 o
6 4 0 2221.49 2511.50 175.74 o
7 4 0 75.83 92.93 50.75 o
8 4 0 391.14 319.08 109.73 o
-9 5 0 1291.18 1063.20 288.73 o
-8 5 0 282.20 98.17 72.53 o
-7 5 0 560.92 510.11 38.61 o
-6 5 0 710.77 717.99 51.35 o
-5 5 0 2376.41 2410.47 80.06 o
-4 5 0 828.86 783.32 39.86 o
-3 5 0 2228.58 2208.91 52.33 o
-2 5 0 4842.20 4891.99 86.99 o
-1 5 0 4585.40 4301.39 81.24 o
0 5 0 435.01 393.99 22.60 o
1 5 0 2268.31 2369.90 60.32 o
2 5 0 3678.98 3677.06 102.53 o
3 5 0 2622.84 2773.14 131.51 o
4 5 0 29.04 -13.20 25.03 o
5 5 0 6.91 71.67 40.98 o
6 5 0 1509.41 1512.25 105.45 o
7 5 0 1164.42 1113.96 140.94 o
-8 6 0 1062.02 1096.64 132.19 o
-7 6 0 494.25 451.49 39.01 o
-6 6 0 472.41 446.98 52.75 o
-5 6 0 1601.96 1652.12 131.34 o
-4 6 0 5203.14 5893.42 386.04 o
-3 6 0 2089.61 2134.34 54.72 o
-2 6 0 442.64 461.63 34.25 o
-1 6 0 4875.93 4858.40 137.04 o
0 6 0 4948.30 5054.47 91.59 o
1 6 0 3490.36 3595.39 90.88 o
2 6 0 152.21 130.86 27.96 o
3 6 0 2630.27 2789.60 134.42 o
4 6 0 1653.11 1736.52 104.76 o
5 6 0 1245.96 1397.55 391.61 o
6 6 0 6.51 34.46 57.27 o
-8 7 0 874.66 828.99 160.31 o
-7 7 0 3945.87 4489.26 1178.77 o
-6 7 0 872.61 1113.44 88.81 o
-5 7 0 145.32 121.85 88.13 o
-4 7 0 1348.01 1394.05 88.96 o
-3 7 0 6062.80 6185.81 113.83 o
-2 7 0 1115.54 1064.67 56.52 o
-1 7 0 266.10 227.88 25.26 o
0 7 0 2558.56 2448.90 76.68 o
1 7 0 3850.58 3865.85 98.59 o
2 7 0 1203.68 1229.02 51.54 o
3 7 0 106.29 30.16 20.75 o
4 7 0 1011.73 971.50 84.09 o
5 7 0 1516.04 1851.05 203.35 o
-7 8 0 921.96 968.05 189.29 o
-6 8 0 2056.58 2350.33 121.56 o
-5 8 0 1257.40 1385.89 117.79 o
-4 8 0 556.74 493.62 67.55 o
-3 8 0 1431.94 1287.11 168.71 o
-2 8 0 3223.69 3398.84 253.07 o
-1 8 0 2594.60 2568.29 148.28 o
0 8 0 169.06 132.10 18.72 o
1 8 0 373.11 376.58 59.87 o
2 8 0 1826.03 1917.28 106.15 o
3 8 0 1324.45 1226.25 101.79 o
4 8 0 60.54 69.84 62.10 o
-6 9 0 810.29 739.66 150.71 o
-5 9 0 1160.19 1343.54 101.50 o
-4 9 0 2428.19 2460.75 120.71 o
-3 9 0 147.86 102.53 45.61 o
-2 9 0 581.09 447.70 102.96 o
-1 9 0 2303.59 2235.98 99.02 o
0 9 0 1273.86 1148.86 197.18 o
1 9 0 43.68 14.11 23.49 o
2 9 0 115.50 111.96 37.22 o
3 9 0 1582.72 1405.40 285.56 o
-5 10 0 103.83 60.18 43.55 o
-4 10 0 1167.51 1099.55 133.91 o
-3 10 0 1924.10 1903.86 203.86 o
-2 10 0 662.96 587.58 92.93 o
-1 10 0 163.27 77.33 37.72 o
0 10 0 1295.66 1106.93 136.31 o
1 10 0 999.25 1042.46 201.29 o
1 -11 1 6.03 44.06 49.89 o
2 -11 1 196.72 111.96 49.38 o
3 -11 1 1152.72 958.44 184.14 o
-2 -10 1 404.11 200.60 71.33 o
-1 -10 1 22.81 70.80 28.38 o
0 -10 1 1491.14 1450.01 99.27 o
1 -10 1 1650.58 1714.57 105.27 o
2 -10 1 1049.69 933.75 118.31 o
3 -10 1 66.85 55.72 40.98 o
4 -10 1 400.30 501.68 87.61 o
5 -10 1 2490.13 2371.25 242.78 o
6 -10 1 422.98 394.52 79.90 o
-4 -9 1 1.82 75.02 33.86 o
-3 -9 1 824.46 744.63 92.36 o
-2 -9 1 1099.11 1109.48 102.48 o
-1 -9 1 528.18 388.13 49.93 o
0 -9 1 73.48 12.30 19.37 o
1 -9 1 1830.08 1604.01 90.29 o
2 -9 1 2040.42 1913.60 118.19 o
3 -9 1 1177.80 1272.38 109.73 o
4 -9 1 41.77 93.10 56.92 o
5 -9 1 1044.11 1067.83 163.91 o
6 -9 1 1834.72 2171.67 124.65 o
7 -9 1 873.72 957.24 184.32 o
-5 -8 1 1517.80 1387.94 180.20 o
-4 -8 1 1240.86 1250.97 70.34 o
-3 -8 1 12.22 30.57 13.78 o
-2 -8 1 602.96 593.46 33.86 o
-1 -8 1 3157.09 3233.88 82.50 o
0 -8 1 1620.59 1500.03 73.49 o
1 -8 1 3.90 12.80 7.47 o
2 -8 1 460.65 381.27 36.75 o
3 -8 1 3157.54 3116.74 150.71 o
4 -8 1 1137.80 1186.82 87.79 o
5 -8 1 570.92 554.32 72.87 o
6 -8 1 940.85 1102.81 167.34 o
7 -8 1 1581.47 1840.93 109.73 o
8 -8 1 992.95 899.46 176.26 o
-6 -7 1 239.53 164.43 66.87 o
-5 -7 1 400.37 295.24 84.34 o
-4 -7 1 2015.41 1996.12 92.93 o
-3 -7 1 2427.93 2559.32 70.40 o
-2 -7 1 707.34 671.00 32.98 o
-1 -7 1 1192.34 1172.45 38.78 o
0 -7 1 3078.33 3114.40 92.19 o
1 -7 1 3114.77 3016.31 105.39 o
2 -7 1 443.75 407.46 56.19 o
3 -7 1 1848.17 1805.92 96.19 o
4 -7 1 2822.31 2849.03 147.37 o
5 -7 1 5287.07 5973.73 241.58 o
6 -7 1 459.33 444.93 65.84 o
7 -7 1 282.61 309.82 71.67 o
8 -7 1 1629.13 1596.09 171.46 o
-7 -6 1 1155.13 1224.37 156.03 o
-6 -6 1 1595.37 1552.20 108.19 o
-5 -6 1 385.94 529.97 78.18 o
-4 -6 1 202.11 149.68 42.01 o
-3 -6 1 3014.55 3187.50 78.53 o
-2 -6 1 4142.27 4279.68 96.40 o
-1 -6 1 1658.85 1645.00 51.66 o
0 -6 1 6.91 23.35 9.45 o
1 -6 1 808.69 729.39 39.37 o
2 -6 1 2885.28 2916.20 67.39 o
3 -6 1 1425.10 1457.06 62.98 o
4 -6 1 346.51 344.98 41.75 o
5 -6 1 573.19 547.49 52.12 o
6 -6 1 2984.88 3069.91 71.21 o
7 -6 1 440.23 360.42 84.10 o
8 -6 1 0.36 17.32 23.66 o
9 -6 1 598.84 472.88 143.68 o
-7 -5 1 1.11 84.01 49.72 o
-6 -5 1 1061.61 1072.98 162.54 o
-5 -5 1 2412.83 2551.79 111.45 o
-4 -5 1 1791.40 1872.65 92.07 o
-3 -5 1 58.89 113.68 30.86 o
-2 -5 1 2964.88 2864.96 48.47 o
-1 -5 1 8026.08 8279.44 135.29 o
0 -5 1 2966.95 2936.16 66.32 o
1 -5 1 0.23 5.33 6.47 o
2 -5 1 2991.43 3008.71 115.05 o
3 -5 1 5136.20 5156.20 105.94 o
4 -5 1 2692.98 2730.25 56.59 o
5 -5 1 290.18 271.69 25.33 o
6 -5 1 2739.58 2569.60 84.23 o
7 -5 1 1960.93 1973.55 88.19 o
8 -5 1 1951.34 2034.75 93.75 o
9 -5 1 1.45 0.00 11.66 o
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-7 -4 1 1302.95 1482.59 101.33 o
-6 -4 1 94.96 53.15 28.46 o
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0 -4 1 9376.03 9278.71 120.55 o
1 -4 1 4726.33 4476.07 97.24 o
2 -4 1 4927.62 4933.05 74.32 o
3 -4 1 502.31 425.45 23.44 o
4 -4 1 4660.20 4515.26 97.65 o
5 -4 1 6625.13 6496.53 201.46 o
6 -4 1 1553.94 1499.68 85.47 o
7 -4 1 281.64 313.58 50.29 o
8 -4 1 2048.74 2207.53 95.76 o
9 -4 1 882.88 760.83 197.35 o
-8 -3 1 430.24 351.49 118.82 o
-7 -3 1 1123.81 1057.72 86.59 o
-6 -3 1 4011.63 3938.71 176.43 o
-5 -3 1 1424.81 1395.32 78.36 o
-4 -3 1 1080.54 1044.00 61.21 o
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-2 -3 1 12482.94 12310.95 280.33 o
-1 -3 1 2380.81 2195.72 48.61 o
0 -3 1 3536.70 3470.88 66.92 o
1 -3 1 6590.75 6531.91 137.14 o
2 -3 1 20253.65 19417.44 861.74 o
3 -3 1 3736.52 3650.64 135.11 o
4 -3 1 31.92 42.49 15.99 o
5 -3 1 3850.03 3822.64 73.70 o
6 -3 1 9579.62 9925.45 136.38 o
7 -3 1 956.27 995.41 60.92 o
8 -3 1 0.95 39.14 13.97 o
9 -3 1 1261.05 1039.24 165.46 o
-9 -2 1 1653.56 1728.63 190.66 o
-8 -2 1 239.08 193.57 73.73 o
-7 -2 1 36.60 133.56 56.92 o
-6 -2 1 3635.45 3301.29 342.57 o
-5 -2 1 6288.54 5938.22 528.86 o
-4 -2 1 3465.97 3472.34 100.47 o
-3 -2 1 3.15 6.86 20.23 o
-2 -2 1 4080.58 3822.63 114.53 o
-1 -2 1 4668.16 4281.62 103.56 o
0 -2 1 3371.03 3080.45 65.46 o
1 -2 1 146.18 228.26 24.99 o
2 -2 1 5308.12 4812.98 120.19 o
3 -2 1 7059.19 6619.93 114.16 o
4 -2 1 1816.66 1651.07 50.37 o
5 -2 1 3.99 21.76 10.52 o
6 -2 1 5357.29 5529.28 159.88 o
7 -2 1 3269.61 3355.63 110.79 o
8 -2 1 1603.87 1903.31 96.00 o
9 -2 1 17.10 13.36 19.56 o
-9 -1 1 515.89 447.85 100.65 o
-8 -1 1 2005.74 2026.96 112.30 o
-7 -1 1 606.22 511.66 96.87 o
-6 -1 1 30.01 42.09 13.37 o
-5 -1 1 3034.85 2692.66 63.07 o
-4 -1 1 12647.54 12669.29 223.46 o
-3 -1 1 1319.25 1136.21 75.44 o
-2 -1 1 384.97 374.72 21.94 o
1 -1 1 10080.37 9516.08 112.67 o
2 -1 1 457.60 376.41 23.12 o
3 -1 1 4539.40 4211.57 126.62 o
4 -1 1 11139.08 10489.21 191.98 o
5 -1 1 7095.97 7307.23 112.36 o
6 -1 1 70.57 96.13 25.38 o
7 -1 1 1912.44 1816.44 97.71 o
8 -1 1 2741.31 2953.57 85.42 o
9 -1 1 1376.03 1204.03 471.51 o
-9 0 1 155.65 169.06 73.04 o
-8 0 1 1541.11 1512.14 297.99 o
-7 0 1 2665.32 2716.16 194.86 o
-6 0 1 3599.30 3655.95 112.98 o
-5 0 1 1051.83 1090.63 57.71 o
-4 0 1 6661.32 6781.20 131.70 o
-3 0 1 13507.40 12404.83 190.75 o
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-1 0 1 712.03 716.45 25.07 o
1 0 1 9473.38 9416.79 301.68 o
2 0 1 2751.69 2557.50 65.10 o
3 0 1 1249.43 1192.25 42.03 o
4 0 1 1109.87 1097.74 97.04 o
5 0 1 2573.13 2415.62 80.07 o
6 0 1 2417.44 2374.00 109.14 o
7 0 1 65.54 45.84 19.01 o
8 0 1 514.84 412.91 127.22 o
9 0 1 1547.05 1782.29 202.66 o
-9 1 1 1732.97 1546.03 169.40 o
-8 1 1 418.89 286.00 32.46 o
-7 1 1 131.93 65.35 16.80 o
-6 1 1 894.14 905.37 62.32 o
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-3 1 1 1753.50 1692.47 81.78 o
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0 1 1 739.54 694.91 39.95 o
1 1 1 1143.38 1124.59 49.55 o
2 1 1 6639.36 6885.65 209.01 o
3 1 1 11356.35 11701.71 194.64 o
4 1 1 3205.88 3066.12 101.59 o
5 1 1 77.55 40.70 14.89 o
6 1 1 2234.80 2174.07 86.76 o
7 1 1 2362.20 2261.79 154.57 o
8 1 1 385.49 232.13 93.27 o
9 1 1 0.07 5.32 31.03 o
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-5 2 1 2392.25 2288.68 117.96 o
-4 2 1 8489.19 8163.53 152.46 o
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-2 2 1 411.95 436.22 28.78 o
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1 2 1 9262.46 9316.28 211.58 o
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3 2 1 1636.34 1470.41 70.47 o
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5 2 1 2555.15 2524.19 125.85 o
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-6 5 1 1014.15 981.34 47.11 o
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0 5 1 4877.99 4950.24 57.52 o
1 5 1 4667.57 4659.93 115.67 o
2 5 1 39.18 159.11 45.26 o
3 5 1 2326.09 2443.26 108.02 o
4 5 1 2538.22 2704.73 114.19 o
5 5 1 1034.41 1047.43 90.01 o
6 5 1 2.40 29.49 31.89 o
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-1 6 1 5.92 13.40 14.04 o
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2 6 1 5835.56 5786.95 175.79 o
3 6 1 186.82 209.35 52.98 o
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