#------------------------------------------------------------------------------
#$Date: 2016-04-03 01:25:44 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181043 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212379.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_2212379_Fobs
loop_
_publ_author_name
'Moskalev, Nikolai V.'
'Gribble, Gordon W.'
'Jasinski, Jerry P.'
_publ_section_title
;
 4-Ethyl-8-methyl-6-phenyl-1-(phenylsulfonyl)-1<i>H</i>,6<i>H</i>-pyrrolo[3,4-<i>f</i>]indole-5,7(1<i>H</i>,6<i>H</i>)-dione
;
_journal_coeditor_code           TK2113
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o673
_journal_page_last               o674
_journal_volume                  63
_journal_year                    2007
_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                 105.820
_cell_angle_gamma                90.000
_cell_length_a                   19.7513
_cell_length_b                   12.5342
_cell_length_c                   17.7468
_exptl_crystal_F_000             1856.00
_reflns_d_resolution_high        0.7694
_cod_data_source_file            tk2113Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  Nick-1  Nick/Gribble/Jasinski'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            596.93
_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
2 0 0 18267.50 16870.62 209.01 o
4 0 0 15741.35 16026.83 250.49 o
6 0 0 8357.37 8095.88 230.14 o
8 0 0 5947.69 6478.01 234.91 o
10 0 0 12864.88 13314.28 337.57 o
12 0 0 5668.80 5660.48 292.87 o
14 0 0 1312.02 1157.22 137.48 o
16 0 0 48.26 -118.87 298.10 o
18 0 0 478.55 669.92 162.95 o
20 0 0 43.46 -6.83 349.34 o
1 1 0 11683.29 9374.08 154.02 o
3 1 0 32271.89 31702.73 369.58 o
5 1 0 7833.73 6966.63 207.45 o
7 1 0 3895.56 3686.57 205.32 o
9 1 0 682.40 588.48 93.39 o
11 1 0 637.97 817.81 102.84 o
13 1 0 1099.25 1291.24 127.34 o
15 1 0 236.57 -67.87 279.32 o
17 1 0 79.59 352.98 300.72 o
19 1 0 22.68 -333.51 333.51 o
0 2 0 65023.34 62747.64 632.29 o
2 2 0 1132.31 1224.60 119.00 o
4 2 0 13583.32 12743.30 243.42 o
6 2 0 1837.07 2024.04 182.35 o
8 2 0 5246.51 4877.80 230.93 o
10 2 0 2941.62 2925.74 223.95 o
12 2 0 80.52 -9.79 215.21 o
14 2 0 1965.65 2360.47 193.89 o
16 2 0 0.27 84.03 274.30 o
18 2 0 26.42 363.11 305.95 o
20 2 0 367.93 569.58 357.78 o
1 3 0 2051.98 2211.36 148.81 o
3 3 0 25449.37 24671.45 363.23 o
5 3 0 427.03 171.06 167.53 o
7 3 0 1260.61 1412.50 137.16 o
9 3 0 802.05 529.26 100.00 o
11 3 0 6.29 -116.82 221.47 o
13 3 0 571.36 633.63 124.93 o
15 3 0 6.34 39.74 273.84 o
17 3 0 188.38 158.73 308.92 o
19 3 0 305.15 200.30 349.47 o
0 4 0 42.79 159.18 151.44 o
2 4 0 1265.11 1203.98 115.87 o
4 4 0 3226.84 2543.57 206.62 o
6 4 0 3048.72 3128.92 201.66 o
8 4 0 451.57 455.64 93.61 o
10 4 0 346.39 479.07 107.84 o
12 4 0 111.19 314.96 233.65 o
14 4 0 99.91 163.51 277.04 o
16 4 0 317.42 234.92 303.58 o
18 4 0 11.82 589.81 329.18 o
1 5 0 40.45 -164.88 164.88 o
3 5 0 20.13 -168.86 168.86 o
5 5 0 2257.61 1808.85 147.23 o
7 5 0 544.37 605.63 99.76 o
9 5 0 232.47 44.87 211.23 o
11 5 0 4099.20 4672.46 309.80 o
13 5 0 1135.68 1222.07 145.90 o
15 5 0 0.05 -126.39 293.31 o
17 5 0 62.99 -320.07 320.07 o
19 5 0 14.26 -14.12 383.04 o
0 6 0 1406.41 1721.93 136.48 o
2 6 0 78.90 -3.53 181.05 o
4 6 0 6958.36 7233.52 269.00 o
6 6 0 177.12 364.16 209.98 o
8 6 0 2.70 216.57 218.96 o
10 6 0 1849.20 2067.35 194.34 o
12 6 0 947.39 451.00 302.94 o
14 6 0 2413.64 2792.87 230.57 o
16 6 0 409.33 591.23 328.86 o
18 6 0 163.64 13.89 378.04 o
1 7 0 313.52 -24.37 200.42 o
3 7 0 78.08 8.43 196.19 o
5 7 0 265.62 393.31 107.27 o
7 7 0 1990.43 1970.31 185.92 o
9 7 0 189.04 180.71 130.84 o
11 7 0 1517.43 1406.46 162.42 o
13 7 0 71.70 -339.55 339.55 o
15 7 0 2.05 -184.80 340.00 o
17 7 0 168.67 41.68 365.40 o
0 8 0 1774.78 2437.08 233.88 o
2 8 0 48.35 -222.26 222.26 o
4 8 0 272.17 127.31 236.28 o
6 8 0 2430.38 2474.05 198.36 o
8 8 0 4577.33 4758.45 331.36 o
10 8 0 1739.20 1543.44 160.72 o
12 8 0 129.81 -320.08 320.08 o
14 8 0 340.94 11.39 361.31 o
16 8 0 813.67 171.73 399.04 o
1 9 0 88.44 -252.10 252.10 o
3 9 0 78.76 192.55 257.34 o
5 9 0 76.70 168.29 276.92 o
7 9 0 8.64 -73.90 283.29 o
9 9 0 177.49 226.60 159.07 o
11 9 0 618.87 318.06 334.12 o
13 9 0 2.81 -143.13 351.27 o
15 9 0 2.63 -375.29 375.29 o
0 10 0 1467.61 1939.51 172.10 o
2 10 0 4481.47 4076.30 342.84 o
4 10 0 2784.73 3158.79 243.13 o
6 10 0 2117.65 2103.89 197.41 o
8 10 0 3950.29 3532.02 274.17 o
10 10 0 130.40 227.51 334.54 o
12 10 0 33.92 419.36 350.82 o
1 11 0 23.65 161.80 326.11 o
3 11 0 65.64 573.88 332.60 o
5 11 0 367.48 391.26 325.79 o
7 11 0 113.55 455.01 243.33 o
9 11 0 94.45 73.78 358.56 o
11 11 0 62.11 -381.79 381.79 o
0 12 0 683.92 645.35 173.78 o
2 12 0 434.52 570.28 347.54 o
4 12 0 765.91 447.78 356.33 o
6 12 0 19.54 77.43 356.62 o
8 12 0 48.85 133.34 362.54 o
1 13 0 33.54 365.28 356.51 o
3 13 0 104.22 -198.35 373.25 o
5 13 0 95.15 121.95 264.17 o
7 13 0 23.64 387.37 372.22 o
9 13 0 27.75 -82.32 399.89 o
0 14 0 1065.52 1092.49 206.02 o
2 14 0 190.00 364.94 406.16 o
4 14 0 10.96 -10.13 403.76 o
6 14 0 2.36 112.95 398.86 o
8 14 0 9.26 -423.69 452.15 o
1 15 0 49.67 310.96 429.72 o
3 15 0 117.85 529.82 432.92 o
5 15 0 81.30 483.47 428.82 o
7 15 0 7.77 406.72 441.91 o
0 16 0 36.39 254.37 486.20 o
2 16 0 10.63 121.49 472.99 o
4 16 0 36.36 -383.61 509.77 o
-19 1 1 157.05 -71.51 348.20 o
-17 1 1 43.75 -155.77 301.17 o
-15 1 1 2168.62 2285.36 212.69 o
-13 1 1 83.69 210.08 234.79 o
-11 1 1 2023.94 3157.01 247.81 o
-9 1 1 805.81 808.90 95.67 o
-7 1 1 25429.16 25139.39 402.62 o
-5 1 1 356329.09 364851.81 3352.15 o
-3 1 1 5100.41 4960.04 141.57 o
-1 1 1 31521.68 32856.42 344.37 o
1 1 1 34099.54 32394.56 347.19 o
3 1 1 5242.98 4724.36 152.58 o
5 1 1 13636.48 12989.33 260.99 o
7 1 1 15414.95 15821.79 322.46 o
9 1 1 6272.24 6266.92 255.62 o
11 1 1 1.19 -207.35 207.35 o
13 1 1 1878.27 1962.57 186.82 o
15 1 1 580.13 578.05 138.93 o
17 1 1 46.41 243.78 296.28 o
19 1 1 372.47 649.18 337.06 o
-20 2 1 16.94 176.83 345.80 o
-18 2 1 48.79 -324.29 324.29 o
-16 2 1 63.54 -104.98 289.22 o
-14 2 1 345.62 214.08 258.26 o
-12 2 1 1104.94 808.11 116.52 o
-10 2 1 167.49 -67.30 203.83 o
-8 2 1 448.11 264.32 185.40 o
-6 2 1 211.21 -77.66 167.17 o
-4 2 1 12098.20 11585.66 235.88 o
-2 2 1 7903.55 8068.59 175.22 o
0 2 1 61888.47 63547.90 644.08 o
2 2 1 14020.89 13562.32 225.18 o
4 2 1 6043.39 6674.24 197.94 o
6 2 1 371.94 122.08 164.68 o
8 2 1 481.34 277.65 89.06 o
10 2 1 99.91 221.59 186.17 o
12 2 1 335.31 323.86 211.01 o
14 2 1 330.93 202.46 262.02 o
16 2 1 3.72 -217.59 290.92 o
18 2 1 107.89 -11.39 325.31 o
-19 3 1 15.30 -345.92 345.92 o
-17 3 1 41.78 252.32 305.73 o
-15 3 1 795.89 1261.95 143.27 o
-13 3 1 2246.21 2031.22 195.96 o
-11 3 1 215.97 -15.83 214.65 o
-9 3 1 11701.00 11079.09 308.19 o
-7 3 1 382.67 -92.47 176.06 o
-5 3 1 8158.53 8024.65 235.28 o
-3 3 1 2585.10 2420.45 168.90 o
-1 3 1 225.69 69.47 134.84 o
1 3 1 20.41 205.30 131.63 o
3 3 1 9.20 -124.68 152.01 o
5 3 1 9953.58 10720.77 264.13 o
7 3 1 2941.85 2972.00 203.59 o
9 3 1 1207.72 1165.05 102.40 o
11 3 1 139.96 91.44 218.28 o
13 3 1 314.04 36.78 250.86 o
15 3 1 101.16 224.77 279.20 o
17 3 1 1.55 392.94 296.84 o
19 3 1 198.91 -76.41 362.33 o
-18 4 1 87.11 -220.33 332.26 o
-16 4 1 303.45 238.45 317.13 o
-14 4 1 1140.08 912.40 145.56 o
-12 4 1 577.02 606.75 125.04 o
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-8 4 1 890.86 563.45 99.32 o
-6 4 1 268.03 -181.75 181.75 o
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0 4 1 2756.24 2621.24 174.92 o
2 4 1 9366.21 8751.92 237.95 o
4 4 1 1904.97 1804.54 133.90 o
6 4 1 109.05 -177.18 177.18 o
8 4 1 1613.89 1534.77 144.23 o
10 4 1 1480.41 1686.22 165.85 o
12 4 1 50.68 214.86 253.12 o
14 4 1 361.32 499.90 142.68 o
16 4 1 34.97 -182.30 314.15 o
18 4 1 283.49 550.67 337.74 o
-19 5 1 238.86 301.18 362.67 o
-17 5 1 46.54 94.62 330.78 o
-15 5 1 218.23 3.07 302.44 o
-13 5 1 270.26 268.39 161.70 o
-11 5 1 442.61 442.75 122.76 o
-9 5 1 729.25 416.94 221.51 o
-7 5 1 5493.43 6268.88 267.72 o
-5 5 1 0.42 18.45 183.66 o
-3 5 1 2274.06 2363.84 198.76 o
-1 5 1 348.29 342.21 84.16 o
1 5 1 6182.14 6678.34 235.98 o
3 5 1 1234.95 1194.22 103.10 o
5 5 1 59.39 137.32 103.16 o
7 5 1 232.68 69.92 204.97 o
9 5 1 2219.77 2273.10 176.37 o
11 5 1 464.24 -30.97 248.71 o
13 5 1 14.82 209.62 273.84 o
15 5 1 160.98 -179.91 299.36 o
17 5 1 233.68 496.69 316.44 o
-18 6 1 156.38 -373.26 373.26 o
-16 6 1 847.03 881.67 170.25 o
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-12 6 1 211.61 419.49 271.58 o
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2 6 1 8863.98 9868.52 287.72 o
4 6 1 6109.13 5644.97 253.40 o
6 6 1 791.43 814.43 110.36 o
8 6 1 1397.54 1772.28 172.46 o
10 6 1 385.52 263.73 181.52 o
12 6 1 87.85 329.76 283.53 o
14 6 1 0.96 42.13 308.11 o
16 6 1 1.42 -49.19 327.47 o
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5 7 1 487.61 326.04 230.04 o
7 7 1 2254.53 2054.06 188.44 o
9 7 1 5509.39 5854.74 330.53 o
11 7 1 4025.86 3823.06 347.48 o
13 7 1 15.99 173.87 323.37 o
15 7 1 269.42 -156.11 333.07 o
17 7 1 1633.63 1756.28 196.36 o
-16 8 1 40.62 -282.73 372.22 o
-14 8 1 532.57 326.94 247.91 o
-12 8 1 1732.94 1764.14 177.23 o
-10 8 1 0.95 -313.01 313.01 o
-8 8 1 7.30 286.25 263.03 o
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-2 8 1 14.35 190.15 220.67 o
0 8 1 2076.39 1955.82 169.07 o
2 8 1 1693.52 2158.37 171.79 o
4 8 1 119.43 61.60 235.14 o
6 8 1 3585.99 3728.12 301.78 o
8 8 1 19.83 53.63 267.81 o
10 8 1 620.38 655.94 152.26 o
12 8 1 9.87 -329.41 329.41 o
14 8 1 35.93 -140.62 354.12 o
16 8 1 209.25 534.84 370.64 o
-15 9 1 28.95 573.42 372.79 o
-13 9 1 1277.83 619.57 375.27 o
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-7 9 1 1742.98 1778.56 176.56 o
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-3 9 1 1132.83 1077.33 133.94 o
-1 9 1 28.36 -113.07 242.76 o
1 9 1 975.41 667.29 132.68 o
3 9 1 3099.50 3007.68 212.06 o
5 9 1 534.62 374.20 286.17 o
7 9 1 1321.36 852.75 156.38 o
9 9 1 267.42 -126.51 310.98 o
11 9 1 1918.39 2291.34 203.55 o
13 9 1 1167.71 1313.81 188.83 o
-12 10 1 99.15 94.05 359.13 o
-10 10 1 21.23 340.57 334.53 o
-8 10 1 590.60 370.90 337.65 o
-6 10 1 339.99 15.26 326.36 o
-4 10 1 1039.04 729.23 162.98 o
-2 10 1 34.26 117.39 284.09 o
0 10 1 1531.29 1635.76 153.77 o
2 10 1 0.30 303.90 282.04 o
4 10 1 37.12 -58.18 295.36 o
6 10 1 581.91 585.44 323.87 o
8 10 1 475.86 554.23 166.71 o
10 10 1 132.47 -3.76 349.57 o
12 10 1 25.89 -343.53 367.21 o
-11 11 1 12.26 434.39 357.08 o
-9 11 1 1793.82 1459.19 187.25 o
-7 11 1 559.20 348.35 350.85 o
-5 11 1 0.63 -100.09 329.41 o
-3 11 1 1192.11 1134.81 170.61 o
-1 11 1 1567.40 1829.58 172.67 o
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3 11 1 4126.12 3701.39 360.00 o
5 11 1 51.82 441.00 236.95 o
7 11 1 14.51 -41.79 336.01 o
9 11 1 269.84 439.31 178.32 o
11 11 1 28.68 -381.79 381.79 o
-8 12 1 254.14 200.52 374.86 o
-6 12 1 134.32 136.53 349.46 o
-4 12 1 16.15 -225.91 350.81 o
-2 12 1 14.00 382.92 330.66 o
0 12 1 54.06 -350.70 350.70 o
2 12 1 10.18 508.86 331.34 o
4 12 1 223.70 -318.15 361.42 o
6 12 1 309.67 -158.51 368.37 o
8 12 1 696.65 483.41 390.60 o
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-3 13 1 16.78 113.18 357.42 o
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1 13 1 43.68 119.10 367.90 o
3 13 1 119.70 -249.37 373.48 o
5 13 1 44.57 492.12 184.80 o
7 13 1 25.63 249.13 384.52 o
9 13 1 0.07 162.60 400.34 o
-8 14 1 60.65 -435.99 435.99 o
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5 15 1 3.39 -480.39 480.39 o
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0 16 1 0.04 240.14 474.47 o
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-12 0 2 13804.73 14766.58 393.03 o
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-4 0 2 487.31 438.55 62.76 o
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0 0 2 28844.18 27601.12 304.58 o
2 0 2 20806.99 18293.63 253.32 o
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19 1 2 27.06 -349.34 349.34 o
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-12 2 2 543.93 393.80 114.68 o
-10 2 2 39508.93 39235.71 594.24 o
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-2 2 2 30990.50 31745.12 384.70 o
0 2 2 13467.21 12698.72 213.69 o
2 2 2 33.23 131.86 93.26 o
4 2 2 9.64 -77.09 149.96 o
6 2 2 539.88 567.29 85.76 o
8 2 2 4157.27 4567.88 229.32 o
10 2 2 1140.63 1008.72 104.33 o
12 2 2 388.87 305.41 112.85 o
14 2 2 4018.01 4145.10 327.66 o
16 2 2 213.78 449.33 299.70 o
18 2 2 54.50 -339.54 339.54 o
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1 3 2 4252.25 3823.17 176.61 o
3 3 2 21838.32 21082.09 339.21 o
5 3 2 1870.74 1704.34 130.71 o
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9 3 2 888.17 861.50 104.67 o
11 3 2 9.96 -33.93 219.30 o
13 3 2 915.84 906.32 133.02 o
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