#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:52:36 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181893 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/93/2239396.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2239396
_cell_angle_alpha                90.000
_cell_angle_beta                 101.165
_cell_angle_gamma                90.000
_cell_length_a                   18.7580
_cell_length_b                   7.7476
_cell_length_c                   24.1784
_exptl_crystal_F_000             2016.00
_reflns_d_resolution_high        0.7711
_cod_data_source_file            rn2122Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' Py-4-C(S)NH2.HI  (RB11030)in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            592.74
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
4 0 0 245947.88 243337.84 2030.00 o
6 0 0 915.87 682.40 61.42 o
8 0 0 318133.50 311254.72 2621.78 o
10 0 0 17126.96 17284.91 252.78 o
12 0 0 156219.61 155984.69 1395.42 o
14 0 0 24693.99 25391.33 402.79 o
16 0 0 16781.25 16362.89 315.15 o
18 0 0 29221.91 29355.97 619.37 o
20 0 0 1118.63 1059.04 155.69 o
22 0 0 17541.96 18216.57 1935.78 o
1 1 0 3145.05 3389.66 44.54 o
3 1 0 16592.17 17855.16 128.96 o
5 1 0 59426.70 59939.49 385.13 o
7 1 0 45431.33 44780.32 311.26 o
9 1 0 8865.66 9033.92 101.52 o
11 1 0 25298.22 25138.08 227.54 o
13 1 0 2060.85 1934.86 75.92 o
15 1 0 7241.27 7372.01 140.07 o
17 1 0 7720.14 7475.50 193.73 o
19 1 0 5204.40 5388.94 172.87 o
21 1 0 931.45 1173.90 104.82 o
23 1 0 5404.53 5365.77 202.12 o
0 2 0 199744.42 199876.88 2053.06 o
2 2 0 56552.22 58201.02 389.78 o
4 2 0 248168.08 240978.95 1423.26 o
6 2 0 11149.67 11289.13 113.77 o
8 2 0 66320.09 64235.26 436.27 o
10 2 0 98.79 195.12 41.04 o
12 2 0 19146.70 20207.05 224.47 o
14 2 0 947.52 908.81 69.88 o
16 2 0 860.43 998.76 72.59 o
18 2 0 5254.80 5127.82 166.83 o
20 2 0 640.57 779.02 86.62 o
22 2 0 7307.98 7176.54 216.36 o
1 3 0 48597.91 48345.82 320.03 o
3 3 0 81282.71 80067.79 510.28 o
5 3 0 14451.38 14419.42 132.60 o
7 3 0 62369.21 62001.14 427.24 o
9 3 0 11475.61 11739.48 148.06 o
11 3 0 77810.25 79333.68 598.61 o
13 3 0 3066.87 2983.48 80.73 o
15 3 0 34755.56 34838.41 341.52 o
17 3 0 3618.32 3496.32 134.33 o
19 3 0 21400.86 21401.16 373.12 o
21 3 0 2962.76 3066.54 163.17 o
0 4 0 9774.21 8850.26 199.75 o
2 4 0 155484.81 152811.00 939.55 o
4 4 0 33291.00 34120.68 258.57 o
6 4 0 98961.47 98274.52 643.48 o
8 4 0 19603.73 19151.92 182.71 o
10 4 0 34681.54 34482.83 314.10 o
12 4 0 24001.81 23739.99 254.18 o
14 4 0 17397.98 17476.30 202.66 o
16 4 0 10603.28 10805.95 191.57 o
18 4 0 2642.93 2569.08 133.00 o
20 4 0 9197.58 9212.28 281.26 o
1 5 0 2089.54 2418.71 108.31 o
3 5 0 11228.61 12421.07 164.52 o
5 5 0 10090.03 9822.83 134.78 o
7 5 0 10713.33 10415.36 143.01 o
9 5 0 13156.77 12969.93 184.85 o
11 5 0 13457.67 13360.04 197.58 o
13 5 0 28745.64 28596.71 328.23 o
15 5 0 21586.10 21507.05 314.73 o
17 5 0 5421.10 5740.01 162.07 o
19 5 0 4562.56 4480.15 245.79 o
0 6 0 27197.98 25867.59 401.20 o
2 6 0 41191.26 40588.26 430.92 o
4 6 0 38719.11 37750.65 373.29 o
6 6 0 32830.99 32444.66 339.55 o
8 6 0 53575.00 53272.88 671.17 o
10 6 0 16112.55 16172.62 249.50 o
12 6 0 7606.70 7318.09 165.36 o
14 6 0 11951.43 12232.18 258.79 o
16 6 0 7940.59 8244.44 257.13 o
18 6 0 2339.40 2366.64 216.42 o
1 7 0 28228.45 26873.83 308.84 o
3 7 0 8666.62 8597.23 174.07 o
5 7 0 30561.80 30900.27 345.05 o
7 7 0 1228.32 1161.01 76.90 o
9 7 0 66953.04 66295.12 863.68 o
11 7 0 230.08 320.11 61.42 o
13 7 0 52673.34 51532.20 656.74 o
15 7 0 1256.80 1202.96 124.70 o
17 7 0 32124.82 32606.97 1114.46 o
0 8 0 12.51 14.27 39.83 o
2 8 0 5026.06 5031.27 128.20 o
4 8 0 371.64 529.72 54.06 o
6 8 0 6466.51 6269.90 183.64 o
8 8 0 222.43 216.96 53.56 o
10 8 0 1212.19 1290.43 105.15 o
12 8 0 292.48 331.90 86.97 o
14 8 0 915.96 1013.98 119.55 o
1 9 0 3374.61 3404.62 132.65 o
3 9 0 890.40 850.43 82.97 o
5 9 0 15178.55 15365.67 314.20 o
7 9 0 189.73 148.42 54.92 o
9 9 0 12624.16 12662.24 292.71 o
0 10 0 3350.40 3473.62 290.63 o
2 10 0 25062.76 24826.26 527.60 o
-23 1 1 4.01 2.55 49.54 o
-21 1 1 2877.16 2853.44 152.91 o
-19 1 1 411.37 492.53 77.90 o
-17 1 1 0.60 33.00 32.60 o
-15 1 1 6052.51 6155.34 150.13 o
-13 1 1 661.41 748.27 44.30 o
-11 1 1 38653.91 38694.54 427.40 o
-9 1 1 9600.61 9856.82 99.62 o
-7 1 1 172263.47 166336.66 1246.63 o
-5 1 1 34109.89 34699.43 280.06 o
-3 1 1 351342.03 325883.50 4383.24 o
-1 1 1 3776.68 4118.95 70.52 o
1 1 1 50838.71 54314.53 379.94 o
3 1 1 2871.38 2930.85 55.15 o
5 1 1 234554.53 232647.83 1377.32 o
7 1 1 22014.54 21874.42 176.60 o
9 1 1 75359.77 73082.75 556.86 o
11 1 1 56966.62 56414.23 447.76 o
13 1 1 10064.66 9701.25 160.21 o
15 1 1 45513.90 45872.60 492.39 o
17 1 1 4554.01 4588.57 153.03 o
19 1 1 48606.07 47880.99 623.24 o
21 1 1 228.83 457.11 71.90 o
23 1 1 25932.20 26287.54 585.78 o
-22 2 1 6405.17 6984.45 213.95 o
-20 2 1 8.86 75.92 66.86 o
-18 2 1 18921.52 18776.83 333.71 o
-16 2 1 930.77 979.52 80.46 o
-14 2 1 83422.73 82944.81 727.13 o
-12 2 1 21466.55 21473.64 226.59 o
-10 2 1 26449.22 24779.06 283.01 o
-8 2 1 43358.06 42745.31 309.47 o
-6 2 1 59028.16 57253.07 733.17 o
-4 2 1 163468.22 160143.73 961.74 o
-2 2 1 67323.42 66419.84 441.36 o
0 2 1 214390.78 211424.28 1331.46 o
2 2 1 10967.18 11301.76 98.14 o
4 2 1 287047.03 277390.88 2312.67 o
6 2 1 2102.58 2083.49 45.12 o
8 2 1 153942.14 151374.92 1161.27 o
10 2 1 205.49 232.31 21.74 o
12 2 1 75908.72 75138.11 574.58 o
14 2 1 2292.88 2429.43 68.37 o
16 2 1 42060.66 40788.79 530.02 o
18 2 1 1030.76 1156.49 117.09 o
20 2 1 10624.64 10323.75 299.63 o
22 2 1 2745.92 2983.04 158.15 o
-21 3 1 524.84 607.58 82.36 o
-19 3 1 163.91 220.97 54.84 o
-17 3 1 2545.07 2633.40 112.03 o
-15 3 1 2439.93 2538.27 80.17 o
-13 3 1 9141.75 9360.31 242.86 o
-11 3 1 22308.23 22436.14 231.53 o
-9 3 1 78016.48 78663.61 792.25 o
-7 3 1 22063.32 21678.49 185.83 o
-5 3 1 58297.56 58206.45 419.53 o
-3 3 1 34801.93 34667.53 247.77 o
-1 3 1 114730.76 113579.66 744.35 o
1 3 1 14821.04 14429.35 143.52 o
3 3 1 32469.97 31244.55 226.41 o
5 3 1 2448.09 2799.02 52.99 o
7 3 1 11108.29 11335.57 152.02 o
9 3 1 8793.19 8954.45 110.77 o
11 3 1 7170.49 7462.18 118.80 o
13 3 1 13544.22 13238.59 175.98 o
15 3 1 1929.97 2033.49 88.76 o
17 3 1 11295.88 11405.37 251.33 o
19 3 1 1372.94 1442.23 109.68 o
21 3 1 15647.54 15693.52 326.17 o
-22 4 1 12187.65 12943.29 612.39 o
-20 4 1 1978.85 1676.05 311.39 o
-18 4 1 27993.89 28109.93 384.74 o
-16 4 1 3541.12 3677.37 101.35 o
-14 4 1 22103.35 22334.97 254.24 o
-12 4 1 12.10 82.63 24.15 o
-10 4 1 38033.27 37569.00 332.63 o
-8 4 1 10160.65 10249.82 122.80 o
-6 4 1 32778.63 33116.21 261.27 o
-4 4 1 37682.44 37308.51 277.82 o
0 4 1 113198.83 112232.18 758.64 o
2 4 1 569.41 797.67 34.71 o
4 4 1 105820.88 102758.60 660.09 o
6 4 1 10881.89 10924.21 119.68 o
8 4 1 115554.40 114494.86 748.33 o
10 4 1 7541.24 7611.16 121.13 o
12 4 1 80536.82 79415.73 616.86 o
14 4 1 2047.23 2146.86 79.40 o
16 4 1 14687.57 14278.71 224.83 o
18 4 1 842.84 977.02 131.79 o
20 4 1 8681.60 8518.85 273.35 o
-19 5 1 1360.98 1206.26 154.13 o
-17 5 1 6606.91 6432.69 171.51 o
-15 5 1 854.11 1002.64 69.56 o
-13 5 1 18251.48 18215.76 246.20 o
-11 5 1 656.10 737.29 56.53 o
-9 5 1 28402.86 27939.97 335.25 o
-7 5 1 5649.36 5854.94 109.01 o
-5 5 1 81488.86 81136.64 653.07 o
-3 5 1 1774.17 1906.45 79.96 o
-1 5 1 80327.61 79633.02 634.58 o
1 5 1 12546.68 12909.53 167.71 o
3 5 1 53662.30 52519.89 454.99 o
5 5 1 22214.30 21777.85 220.13 o
7 5 1 47270.38 46983.79 394.66 o
9 5 1 28953.71 28598.95 308.13 o
11 5 1 22800.61 22840.21 273.96 o
13 5 1 49435.02 49324.80 481.42 o
15 5 1 13191.34 13587.22 222.69 o
17 5 1 33043.61 33575.08 493.94 o
19 5 1 2974.06 3103.51 326.96 o
-18 6 1 2653.27 2648.27 181.51 o
-16 6 1 18762.20 19091.41 654.85 o
-14 6 1 4980.17 4813.54 206.75 o
-12 6 1 28966.62 27676.57 462.93 o
-10 6 1 727.91 699.25 60.58 o
-8 6 1 21606.51 21072.08 313.30 o
-6 6 1 5035.74 5339.31 115.30 o
-4 6 1 7702.13 7429.63 134.34 o
-2 6 1 19781.51 19494.00 234.77 o
0 6 1 389.67 422.33 38.91 o
2 6 1 51116.22 50772.52 462.43 o
4 6 1 2396.47 2305.08 75.99 o
6 6 1 56013.71 54845.34 499.12 o
8 6 1 2098.54 2221.04 90.86 o
10 6 1 61790.83 62640.18 626.31 o
12 6 1 8241.41 8099.00 175.19 o
14 6 1 9535.35 9638.46 226.23 o
16 6 1 135.49 148.43 104.46 o
18 6 1 13331.67 12821.77 425.69 o
-17 7 1 454.22 505.27 95.51 o
-15 7 1 195.79 128.05 65.37 o
-13 7 1 49.04 153.42 77.90 o
-11 7 1 1593.71 1562.08 109.16 o
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-7 7 1 282.57 312.26 45.11 o
-5 7 1 1159.56 1155.62 69.36 o
-3 7 1 375.33 403.92 41.87 o
-1 7 1 423.83 624.91 51.14 o
1 7 1 4306.38 4489.91 110.08 o
3 7 1 4121.45 4040.21 106.65 o
5 7 1 2607.00 2779.42 112.61 o
7 7 1 920.45 955.22 72.43 o
9 7 1 1777.67 1817.41 96.77 o
11 7 1 1826.24 1937.54 120.06 o
13 7 1 2459.41 2665.24 172.42 o
15 7 1 920.76 1151.66 122.66 o
-14 8 1 272.40 400.37 91.92 o
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-8 8 1 18229.01 18481.01 337.33 o
-6 8 1 11316.47 11354.87 251.30 o
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-2 8 1 20570.71 20633.52 277.57 o
0 8 1 7398.95 7272.15 176.39 o
2 8 1 31389.76 30555.84 356.24 o
4 8 1 338.11 428.77 50.66 o
6 8 1 49754.23 48771.25 736.13 o
8 8 1 885.77 896.73 87.08 o
10 8 1 29862.85 30120.39 464.26 o
12 8 1 43.40 60.85 59.33 o
14 8 1 19363.00 20011.42 684.93 o
-9 9 1 11029.70 11617.24 469.65 o
-7 9 1 66.50 2.52 39.78 o
-5 9 1 9581.42 9465.10 254.38 o
-3 9 1 247.32 309.52 56.21 o
-1 9 1 18264.99 18058.64 306.23 o
1 9 1 1067.19 1114.27 87.90 o
3 9 1 12813.52 12963.06 253.13 o
5 9 1 2916.54 3005.97 150.56 o
7 9 1 9545.16 9724.11 249.08 o
9 9 1 4828.63 4921.96 181.09 o
-2 10 1 490.71 623.46 139.45 o
0 10 1 1002.24 1123.51 127.34 o
2 10 1 2106.46 1816.42 259.49 o
-24 0 2 2941.35 2926.40 238.45 o
-22 0 2 1156.02 1384.74 159.48 o
-20 0 2 5265.52 5523.93 415.18 o
-18 0 2 20467.85 20138.91 486.05 o
-16 0 2 14534.84 14948.71 343.02 o
-14 0 2 72921.75 72824.15 875.20 o
-12 0 2 67529.05 68775.26 678.28 o
-10 0 2 107473.87 106660.20 1103.27 o
-8 0 2 53323.86 53104.63 530.35 o
-6 0 2 123098.78 119463.84 1304.90 o
-4 0 2 15483.70 16143.86 544.93 o
-2 0 2 41292.96 41858.45 563.22 o
0 0 2 524.96 482.70 22.02 o
2 0 2 20492.38 20322.13 633.15 o
4 0 2 28310.87 29790.04 290.64 o
6 0 2 7527.09 7358.32 101.31 o
8 0 2 52039.82 52220.79 552.82 o
10 0 2 16745.79 17440.70 232.46 o
12 0 2 100835.88 101310.57 952.31 o
14 0 2 13738.09 13764.33 268.21 o
16 0 2 81518.05 79416.46 1221.21 o
18 0 2 15305.69 15529.75 685.05 o
20 0 2 36401.60 34683.86 726.16 o
22 0 2 1427.31 1359.00 161.47 o
-23 1 2 2033.14 2161.07 141.22 o
-21 1 2 460.74 467.75 70.19 o
-19 1 2 4696.23 4718.23 184.06 o
-17 1 2 155.30 173.31 34.22 o
-15 1 2 3678.38 3666.53 99.12 o
-13 1 2 22.22 57.41 20.90 o
-11 1 2 611.45 672.73 41.00 o
-9 1 2 3799.00 3944.39 71.35 o
-7 1 2 1563.51 1752.51 50.15 o
-5 1 2 11600.94 12129.62 115.13 o
-3 1 2 28493.57 29137.38 194.36 o
-1 1 2 15.99 87.81 22.44 o
1 1 2 5049.79 5521.79 59.55 o
3 1 2 13213.98 13967.94 102.82 o
5 1 2 68100.03 69690.38 443.56 o
7 1 2 10246.74 10202.40 115.89 o
9 1 2 23394.55 23047.87 206.19 o
11 1 2 5544.91 5652.87 86.08 o
13 1 2 12294.36 12276.28 158.87 o
15 1 2 3749.65 3522.20 127.91 o
17 1 2 12024.04 11306.51 344.58 o
19 1 2 3961.01 3916.93 149.82 o
21 1 2 2143.75 2055.58 134.33 o
23 1 2 1520.08 1494.24 123.08 o
-22 2 2 317.83 353.65 68.34 o
-20 2 2 4242.99 4021.52 164.80 o
-18 2 2 10304.02 10122.11 204.31 o
-16 2 2 16100.62 15299.18 220.37 o
-14 2 2 39551.30 39193.94 369.26 o
-12 2 2 44838.01 45099.61 357.14 o
-10 2 2 55051.70 53768.46 423.78 o
-8 2 2 47308.37 47740.44 337.33 o
-6 2 2 54172.06 54275.86 397.10 o
-4 2 2 42438.77 42769.49 337.93 o
-2 2 2 56337.09 57878.20 366.98 o
0 2 2 3324.88 3647.47 63.93 o
2 2 2 881.10 1017.10 49.02 o
4 2 2 704.59 816.39 29.42 o
6 2 2 3109.92 3299.18 53.13 o
8 2 2 26778.32 26564.92 204.88 o
10 2 2 11572.12 11372.50 145.97 o
12 2 2 25885.66 25820.74 275.71 o
14 2 2 18976.82 18784.80 241.35 o
16 2 2 37335.73 36497.13 493.65 o
18 2 2 13494.13 12818.42 273.58 o
20 2 2 14294.75 14599.91 306.74 o
22 2 2 4934.96 4667.23 220.23 o
-23 3 2 11718.78 12343.57 347.47 o
-21 3 2 1044.63 1105.31 103.25 o
-19 3 2 13032.87 13374.95 281.02 o
-17 3 2 3431.19 3636.18 134.23 o
-15 3 2 10301.06 10456.00 150.76 o
-13 3 2 423.85 389.43 37.59 o
-11 3 2 8016.84 8161.77 125.08 o
-9 3 2 5790.88 6285.83 100.31 o
-7 3 2 5369.64 5965.55 103.25 o
-5 3 2 162.48 202.39 35.80 o
-3 3 2 17865.21 17484.89 145.12 o
-1 3 2 8864.87 9498.29 103.57 o
1 3 2 133933.23 132965.83 870.37 o
3 3 2 242.49 346.23 20.00 o
5 3 2 77838.48 75906.50 498.54 o
7 3 2 3982.77 4222.35 87.98 o
9 3 2 99042.67 99535.00 659.61 o
11 3 2 3864.54 3732.61 77.68 o
13 3 2 43011.86 42781.28 381.53 o
15 3 2 9507.48 9391.82 169.10 o
17 3 2 24043.19 23587.07 364.88 o
19 3 2 6398.15 6494.26 195.26 o
21 3 2 5385.84 5455.16 189.93 o
-22 4 2 53.50 88.90 103.80 o
-20 4 2 140.52 275.06 88.07 o
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-12 4 2 18141.49 18031.17 211.70 o
-10 4 2 2316.72 2252.98 65.07 o
-8 4 2 34051.88 33348.57 271.02 o
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0 4 2 5777.93 5007.10 74.28 o
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-13 5 2 668.20 651.54 54.92 o
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-7 5 2 886.21 891.70 51.96 o
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1 5 2 37652.88 37321.04 347.37 o
3 5 2 37485.14 37484.12 318.40 o
5 5 2 44762.10 44301.31 369.56 o
7 5 2 32848.04 32318.79 299.46 o
9 5 2 29767.66 29988.14 318.13 o
11 5 2 6210.99 6122.16 128.97 o
13 5 2 2975.16 3258.36 111.69 o
15 5 2 5693.92 5652.81 171.90 o
17 5 2 2098.61 2128.87 133.58 o
19 5 2 794.04 655.15 101.52 o
-18 6 2 254.41 134.93 114.17 o
-16 6 2 47.20 118.39 61.74 o
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-4 6 2 3272.73 3508.79 90.31 o
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0 6 2 7143.30 6939.56 141.58 o
2 6 2 7.10 62.70 24.21 o
4 6 2 4545.38 4808.25 106.59 o
6 6 2 581.35 626.17 49.55 o
8 6 2 4877.59 4895.33 124.65 o
10 6 2 233.68 341.87 63.25 o
12 6 2 3436.39 3756.77 119.75 o
14 6 2 3407.58 3404.23 124.93 o
16 6 2 686.97 721.50 97.76 o
18 6 2 1919.11 2185.20 205.50 o
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1 1 27 1919.90 1757.01 119.03 o
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1 3 27 14092.29 13948.53 350.91 o
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1 1 28 40.53 12.11 42.96 o
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