#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/71/2017154.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_2017154_Fobs
loop_
_publ_author_name
'Castillo, Juan C.'
'Abon\'ia, Rodrigo'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;
 Seven 5-benzylamino-3-<i>tert</i>-butyl-1-phenyl-1<i>H</i>-pyrazoles:
 unexpected isomorphisms, and hydrogen-bonded supramolecular structures
 in zero, one and two dimensions
;
_journal_coeditor_code           SK3324
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o303
_journal_page_last               o310
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 98.634
_cell_angle_gamma                90.000
_cell_length_a                   20.1981
_cell_length_b                   7.3960
_cell_length_c                   24.1710
_exptl_crystal_F_000             1584.00
_reflns_d_resolution_high        0.7694
_[local]_cod_data_source_file    sk3324Vsup6.hkl
_[local]_cod_data_source_block   V
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' JCC_D44'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            621.95
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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 32594.34 29623.97 311.38 o
6 0 0 26532.52 23478.60 227.70 o
8 0 0 24214.37 26518.65 283.32 o
10 0 0 76987.09 79870.29 907.19 o
12 0 0 19329.32 20113.61 266.01 o
14 0 0 12360.03 13707.34 216.17 o
16 0 0 13303.39 12878.22 220.06 o
18 0 0 7670.99 7682.08 193.84 o
20 0 0 1385.20 1335.23 158.80 o
22 0 0 76.85 221.30 191.34 o
24 0 0 277.89 -71.57 250.67 o
3 1 0 95135.40 99960.32 2020.20 o
5 1 0 70682.23 68561.63 583.87 o
7 1 0 11539.75 11012.33 124.48 o
9 1 0 24725.73 26013.30 254.34 o
11 1 0 1271.35 634.14 40.90 o
13 1 0 2616.76 2684.95 58.17 o
15 1 0 9291.83 8960.79 112.41 o
17 1 0 3294.87 3370.43 65.51 o
19 1 0 7337.98 6738.25 209.05 o
21 1 0 2252.84 2301.23 134.92 o
23 1 0 984.67 1258.12 166.95 o
25 1 0 564.86 339.25 222.01 o
0 2 0 386827.28 364920.59 6033.17 o
2 2 0 8753.62 11084.53 119.41 o
4 2 0 37909.93 37511.57 315.01 o
6 2 0 15104.45 13283.30 144.69 o
8 2 0 7198.15 8972.33 108.14 o
10 2 0 22235.64 21294.23 212.34 o
12 2 0 20323.01 20671.06 203.19 o
14 2 0 6809.32 7009.49 102.31 o
16 2 0 8581.46 8293.82 117.77 o
18 2 0 2617.34 2614.17 72.86 o
20 2 0 2275.15 1979.09 92.94 o
22 2 0 1009.60 1256.10 82.00 o
24 2 0 60.88 69.70 118.96 o
1 3 0 17089.16 15521.04 156.63 o
3 3 0 2233.25 2903.59 60.55 o
5 3 0 70210.41 73644.38 690.42 o
7 3 0 32670.69 34594.49 342.58 o
9 3 0 21040.05 21958.03 221.15 o
11 3 0 9052.07 8165.47 99.94 o
13 3 0 3861.64 4133.53 96.87 o
15 3 0 6137.39 6188.89 107.38 o
17 3 0 2213.75 2706.22 85.23 o
19 3 0 712.41 598.96 69.29 o
21 3 0 3942.85 3963.95 165.01 o
23 3 0 479.82 491.12 101.24 o
0 4 0 53364.61 54040.21 616.07 o
2 4 0 4110.97 5347.23 90.40 o
4 4 0 3150.62 2865.62 76.70 o
6 4 0 1794.79 1636.69 94.43 o
8 4 0 1825.96 1997.12 71.24 o
10 4 0 6833.05 6500.47 100.26 o
12 4 0 9145.71 9834.07 124.18 o
14 4 0 724.12 695.30 51.87 o
16 4 0 5627.20 5442.39 107.83 o
18 4 0 1405.18 1476.46 108.27 o
20 4 0 2081.29 2348.41 122.52 o
22 4 0 958.64 827.61 124.53 o
1 5 0 5548.71 5075.76 103.45 o
3 5 0 3859.17 4483.53 101.24 o
5 5 0 25199.49 26168.49 300.52 o
7 5 0 1964.13 2082.02 82.88 o
9 5 0 11600.07 12180.19 179.84 o
11 5 0 4515.73 4582.16 104.56 o
13 5 0 1248.53 1355.09 55.29 o
15 5 0 11279.13 10573.43 145.46 o
17 5 0 1004.00 1055.35 98.06 o
19 5 0 5.55 -15.29 135.50 o
21 5 0 3883.31 4068.41 182.52 o
0 6 0 21956.30 22537.66 443.37 o
2 6 0 381.43 415.38 68.99 o
4 6 0 286.41 361.65 80.60 o
6 6 0 1178.21 1237.29 80.62 o
8 6 0 502.68 626.46 78.83 o
10 6 0 3921.73 3883.84 111.02 o
12 6 0 2267.44 2390.85 152.49 o
14 6 0 233.24 210.24 75.87 o
16 6 0 3353.20 3355.19 170.40 o
18 6 0 799.21 605.44 131.37 o
20 6 0 1631.20 1859.59 295.06 o
1 7 0 75.82 136.84 90.89 o
3 7 0 613.61 611.77 106.75 o
5 7 0 5788.95 5903.19 137.14 o
7 7 0 183.59 230.70 88.87 o
9 7 0 3247.35 3359.44 125.59 o
11 7 0 290.66 127.33 101.79 o
13 7 0 527.15 669.39 191.16 o
15 7 0 4662.18 4400.13 163.19 o
17 7 0 320.72 706.85 200.95 o
0 8 0 1639.21 1625.32 211.96 o
2 8 0 573.02 518.77 243.99 o
4 8 0 1645.53 1706.54 174.29 o
6 8 0 1090.48 1174.96 112.70 o
8 8 0 7.06 36.10 97.69 o
10 8 0 1436.19 1224.04 142.61 o
12 8 0 290.06 322.32 130.38 o
14 8 0 349.49 569.74 172.60 o
1 9 0 21.17 122.31 149.86 o
3 9 0 0.97 131.23 193.56 o
5 9 0 2439.65 2295.70 415.87 o
7 9 0 54.84 199.51 191.23 o
9 9 0 455.17 469.82 264.02 o
-25 1 1 94.03 179.84 215.29 o
-23 1 1 12.84 63.94 136.43 o
-21 1 1 352.58 512.37 143.46 o
-19 1 1 714.50 702.66 215.35 o
-17 1 1 47.36 27.06 41.93 o
-15 1 1 4.13 24.27 40.34 o
-13 1 1 84.96 113.78 35.89 o
-11 1 1 405.16 372.19 39.12 o
-9 1 1 3735.01 4128.40 59.14 o
-7 1 1 5389.33 5629.49 82.56 o
-5 1 1 10306.60 12221.11 249.66 o
-3 1 1 500.07 633.16 22.53 o
1 1 1 3096.06 771.42 47.28 o
3 1 1 1256.87 1305.27 60.75 o
5 1 1 5519.37 6089.49 67.50 o
7 1 1 281.76 220.23 32.25 o
9 1 1 245.99 349.99 34.15 o
11 1 1 388.83 385.67 45.60 o
13 1 1 565.67 469.83 46.33 o
15 1 1 480.32 512.30 58.29 o
17 1 1 2.78 36.65 41.63 o
19 1 1 1.08 -7.10 66.71 o
21 1 1 216.62 274.79 186.25 o
23 1 1 39.61 132.48 127.69 o
25 1 1 147.65 223.58 174.70 o
-24 2 1 316.63 150.67 131.96 o
-22 2 1 913.43 691.95 85.86 o
-20 2 1 40.96 34.69 63.49 o
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-16 2 1 24.29 51.09 48.50 o
-14 2 1 201.18 389.52 70.96 o
-12 2 1 837.19 1151.55 52.82 o
-10 2 1 2545.93 3071.60 64.70 o
-8 2 1 377.51 472.90 32.10 o
-6 2 1 200.89 321.36 34.89 o
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-2 2 1 14273.01 15965.01 158.79 o
0 2 1 52427.02 56768.53 492.19 o
2 2 1 5465.12 5940.19 81.92 o
4 2 1 19719.88 22002.25 224.02 o
6 2 1 210.74 290.62 29.84 o
8 2 1 36.23 89.43 27.39 o
10 2 1 142.05 217.49 50.34 o
12 2 1 420.80 555.13 59.76 o
14 2 1 3548.98 3783.62 79.92 o
16 2 1 768.66 729.15 80.46 o
18 2 1 746.76 815.92 58.37 o
20 2 1 14.00 19.56 56.99 o
22 2 1 0.64 70.50 70.74 o
24 2 1 68.54 -76.17 146.41 o
-23 3 1 157.99 84.26 106.43 o
-21 3 1 17.26 -17.93 97.31 o
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-15 3 1 1125.68 1066.20 70.85 o
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-11 3 1 163.63 271.26 52.48 o
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-7 3 1 417.84 645.88 35.30 o
-5 3 1 3889.94 5063.42 117.95 o
-3 3 1 2669.15 2980.95 61.82 o
-1 3 1 324.18 412.36 31.87 o
1 3 1 362.75 389.23 45.61 o
3 3 1 40.65 822.10 89.15 o
5 3 1 1150.20 1286.50 47.91 o
7 3 1 2651.60 3013.31 58.51 o
9 3 1 288.03 299.92 35.51 o
11 3 1 1937.52 2314.91 57.61 o
13 3 1 44.43 31.94 61.16 o
15 3 1 0.54 142.37 62.75 o
17 3 1 72.74 51.29 56.31 o
19 3 1 132.19 80.96 65.21 o
21 3 1 417.96 390.67 81.07 o
23 3 1 92.04 102.88 104.33 o
-22 4 1 19.50 233.63 120.72 o
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-18 4 1 211.97 51.30 81.98 o
-16 4 1 35.93 42.38 76.72 o
-14 4 1 892.03 910.10 48.17 o
-12 4 1 1238.80 1227.96 54.86 o
-10 4 1 16.57 79.95 41.31 o
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-6 4 1 123.24 141.90 50.91 o
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-2 4 1 940.43 1306.44 61.09 o
0 4 1 1258.94 1418.23 45.05 o
2 4 1 15809.93 17492.96 212.92 o
4 4 1 2122.47 2297.84 73.22 o
6 4 1 619.35 605.89 53.10 o
8 4 1 107.74 255.33 55.61 o
10 4 1 0.51 17.62 59.52 o
12 4 1 1591.00 1659.88 54.99 o
14 4 1 2548.72 2607.19 63.35 o
16 4 1 1307.03 1261.18 74.29 o
18 4 1 333.30 265.04 76.88 o
20 4 1 105.20 23.76 124.56 o
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-13 5 1 41.99 127.81 48.92 o
-11 5 1 380.69 648.15 82.74 o
-9 5 1 1041.25 1200.79 74.82 o
-7 5 1 4205.73 4218.55 103.74 o
-5 5 1 186.81 256.14 70.99 o
-3 5 1 30.22 103.18 54.44 o
-1 5 1 89.18 34.11 49.72 o
1 5 1 1281.02 1457.08 62.92 o
3 5 1 2039.80 2214.39 73.22 o
5 5 1 3272.93 3652.06 89.16 o
7 5 1 251.88 593.94 97.59 o
9 5 1 315.35 566.51 80.58 o
11 5 1 63.50 136.32 62.01 o
13 5 1 75.60 92.74 72.92 o
15 5 1 375.85 539.77 68.80 o
17 5 1 157.49 265.44 143.45 o
19 5 1 243.59 118.57 171.63 o
21 5 1 458.64 488.93 253.13 o
-20 6 1 145.63 4.49 357.83 o
-18 6 1 121.54 19.73 337.53 o
-16 6 1 1.01 -22.93 99.98 o
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-12 6 1 1023.96 1151.83 95.30 o
-10 6 1 958.17 896.15 80.95 o
-8 6 1 6.82 23.30 71.25 o
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2 6 1 3382.26 3324.22 95.99 o
4 6 1 2114.73 2084.19 87.47 o
6 6 1 167.51 190.08 77.46 o
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10 6 1 350.27 445.87 89.88 o
12 6 1 29.69 68.15 85.76 o
14 6 1 444.68 622.21 95.35 o
16 6 1 32.23 16.43 97.86 o
18 6 1 5.02 16.25 178.61 o
20 6 1 52.78 20.78 216.67 o
-17 7 1 35.63 104.63 130.10 o
-15 7 1 440.83 689.80 127.62 o
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1 7 1 781.91 864.66 100.83 o
3 7 1 100.62 -33.04 79.99 o
5 7 1 7.10 90.67 90.53 o
7 7 1 257.21 241.14 94.14 o
9 7 1 536.95 500.49 104.70 o
11 7 1 135.55 -88.26 91.47 o
13 7 1 447.24 425.05 126.04 o
15 7 1 655.09 556.21 119.19 o
17 7 1 0.64 -118.09 156.70 o
-14 8 1 105.93 43.00 175.68 o
-12 8 1 181.12 361.19 137.61 o
-10 8 1 433.83 281.39 147.36 o
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0 8 1 801.32 491.48 142.63 o
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4 8 1 457.45 378.86 92.25 o
6 8 1 0.41 28.36 99.94 o
8 8 1 107.91 276.53 118.77 o
10 8 1 53.27 14.92 188.99 o
12 8 1 183.85 140.72 127.46 o
14 8 1 580.00 195.27 160.06 o
-7 9 1 296.90 142.16 208.18 o
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1 9 1 413.29 503.03 160.02 o
3 9 1 32.25 280.49 257.53 o
5 9 1 1.39 -106.60 564.19 o
7 9 1 55.48 -6.66 225.76 o
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-10 0 2 11328.27 9320.80 183.93 o
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4 0 2 320.61 760.71 52.98 o
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-13 1 2 1292.08 1337.76 45.47 o
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-5 1 2 33786.89 32374.18 233.14 o
-3 1 2 243.03 586.72 24.32 o
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3 1 2 4616.57 5618.59 68.19 o
5 1 2 22158.90 20472.23 190.85 o
7 1 2 11964.20 10252.57 95.09 o
9 1 2 502.91 710.27 73.74 o
11 1 2 34270.79 34454.15 288.52 o
13 1 2 6035.96 5656.76 85.68 o
15 1 2 4338.08 4465.55 123.26 o
17 1 2 27326.66 26576.86 283.80 o
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8 2 2 299.54 557.44 65.01 o
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12 2 2 19201.97 18660.95 212.68 o
14 2 2 272.66 395.29 52.41 o
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18 2 2 1922.24 2053.40 65.71 o
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-11 3 2 12535.44 12312.43 139.82 o
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1 3 2 51173.91 52141.99 504.43 o
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5 3 2 785.81 390.84 39.55 o
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-12 4 2 1692.91 1627.17 56.77 o
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14 4 2 132.41 329.41 53.33 o
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-17 5 2 1194.08 1074.74 99.70 o
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-13 5 2 1245.88 1414.83 58.46 o
-11 5 2 5506.43 5601.76 111.22 o
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-7 5 2 192.25 176.97 66.38 o
-5 5 2 17959.96 17610.36 212.19 o
-3 5 2 12227.33 12956.76 169.85 o
-1 5 2 896.11 839.88 55.66 o
1 5 2 35174.61 36176.64 361.97 o
3 5 2 15.42 12.39 68.95 o
5 5 2 3983.42 3755.90 101.45 o
7 5 2 9712.61 9616.73 153.58 o
9 5 2 11.35 58.85 70.13 o
11 5 2 12434.57 12930.61 234.45 o
13 5 2 1010.66 932.91 52.14 o
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17 5 2 5032.09 5055.54 143.72 o
19 5 2 355.25 202.58 135.21 o
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-20 6 2 1035.65 1060.83 222.98 o
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