#------------------------------------------------------------------------------ #$Date: 2024-08-09 04:46:27 +0300 (Fri, 09 Aug 2024) $ #$Revision: 294065 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312566.cif $ #------------------------------------------------------------------------------ # # 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_2312566 loop_ _publ_author_name 'Jaconelli, Harry S.' 'Kennedy, Alan R.' _publ_section_title ; Salt forms of amides: protonation of acetanilide. ; _journal_coeditor_code EF3058 _journal_issue 9 _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_paper_doi 10.1107/S2053229624007332 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'C8 H10 N1 O1 +, I3 -, C8 H9 N1 O1' _chemical_formula_moiety 'C8 H10 N1 O1 +, I3 -, C8 H9 N1 O1' _chemical_formula_sum 'C16 H19 I3 N2 O2' _chemical_formula_weight 652.03 _chemical_name_systematic ; N-(1-Hydroxyethylidene)anilinium triiodide--N-phenylacetamide (1/1) ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 113.612(2) _cell_angle_beta 103.144(2) _cell_angle_gamma 104.263(3) _cell_formula_units_Z 1 _cell_length_a 7.3766(2) _cell_length_b 8.8131(3) _cell_length_c 9.3226(2) _cell_measurement_reflns_used 6490 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 71.1280 _cell_measurement_theta_min 5.5200 _cell_volume 500.61(3) _computing_cell_refinement ; Crysalis PRO (Rigaku OD, 2019) ; _computing_data_collection ; Crysalis PRO (Rigaku OD, 2019) ; _computing_data_reduction ; Crysalis PRO (Rigaku OD, 2019) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2020) ; _computing_publication_material ; SHELXL2018 in WinGX (Farrugia, 2012) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'Rigaku Synergy-i' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0536 _diffrn_reflns_av_unetI/netI 0.0296 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 7238 _diffrn_reflns_theta_full 70.000 _diffrn_reflns_theta_max 71.347 _diffrn_reflns_theta_min 5.568 _diffrn_source 'microsource tube' _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 36.856 _exptl_absorpt_correction_T_max 0.480 _exptl_absorpt_correction_T_min 0.034 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2023) ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 2.163 _exptl_crystal_description needle _exptl_crystal_F_000 304 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.235 _refine_diff_density_min -1.789 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 115 _refine_ls_number_reflns 1900 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.102 _refine_ls_R_factor_all 0.0381 _refine_ls_R_factor_gt 0.0375 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.0507P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1061 _refine_ls_wR_factor_ref 0.1071 _reflns_number_gt 1846 _reflns_number_total 1900 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ef3058.cif _cod_data_source_block ACTHI3 _cod_database_code 2312566 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_hkl_file ; 0 0 1 113606. 1993.16 13 0 0 1 106357. 2077.58 48 0 0 1 108771. 1991.01 57 0 0 -1 109825. 2033.77 53 0 0 -1 105849. 1938.89 10 0 0 -1 107348. 2038.59 47 0 0 -1 106633. 1985.29 44 0 0 1 114294. 2010.55 56 0 0 -1 105380. 1971.76 46 0 0 1 111321. 2444.44 50 0 0 2 105257. 2118.35 56 0 0 2 105464. 2086.13 57 0 0 2 107032. 2233.10 48 0 0 -2 99204.7 2046.27 44 0 0 -2 108221. 2165.87 53 0 0 -2 107036. 2200.33 47 0 0 2 104718. 2077.94 13 0 0 -2 101150. 1976.73 10 0 0 -2 104080. 2065.15 46 0 0 2 103129. 2123.67 12 0 0 3 8436.92 413.747 13 0 0 -3 8426.60 496.318 47 0 0 3 8965.33 476.158 56 0 0 3 6544.31 655.991 50 0 0 -3 7682.70 407.859 46 0 0 3 7833.71 414.765 57 0 0 -3 7433.22 376.819 44 0 0 -3 7843.37 455.280 53 0 0 3 8183.15 446.886 12 0 0 -4 9687.44 593.838 53 0 0 4 8638.29 703.962 50 0 0 4 9585.00 555.418 12 0 0 4 9045.46 530.667 57 0 0 -4 9643.23 474.518 8 0 0 -4 8818.46 621.724 47 0 0 -5 14950.8 957.625 47 0 0 -5 13689.2 846.090 53 0 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1783.93 58 0 -7 5 42269.9 1714.41 17 0 -7 5 39648.6 1581.63 2 0 -7 5 43249.5 1253.73 5 0 -7 4 65322.2 1622.46 5 0 -7 4 79763.3 2551.51 16 0 7 -4 69582.7 2214.10 58 0 7 -4 79022.6 2281.83 45 0 -7 4 55487.8 1908.57 17 0 -7 4 58575.7 1956.30 2 0 -7 3 168395. 4081.91 9 0 -7 3 146567. 3163.71 21 0 7 -3 115313. 3003.49 45 0 7 -3 135519. 3398.41 58 0 -7 3 109266. 3045.00 2 0 7 -3 146781. 2887.74 30 0 -7 3 142327. 3675.76 16 0 -7 3 119148. 2670.65 5 0 -7 3 133943. 3652.53 49 0 7 -3 121896. 3035.61 54 0 -7 2 46446.3 1236.47 5 0 -7 2 44517.5 1760.23 49 0 -7 2 61840.0 2136.83 9 0 -7 2 55382.5 1591.72 21 0 7 -2 49439.1 1593.54 54 0 7 -2 53050.0 1321.47 30 0 7 -2 40769.3 1413.63 45 0 -7 1 15154.5 712.101 21 0 -7 1 16325.9 966.433 9 0 7 -1 12153.3 663.780 45 0 -7 1 13744.9 926.128 7 0 7 -1 14543.2 560.885 30 0 7 0 3605.00 273.278 43 0 -7 0 3285.26 329.815 21 0 7 0 3338.07 256.190 30 0 7 0 3697.48 258.141 22 0 7 1 5116.72 306.477 30 0 -7 -1 4782.40 383.911 21 0 7 1 4985.10 309.431 43 0 -7 -1 5009.35 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5 80342.7 2123.83 19 -1 7 -6 8733.37 723.086 44 1 -7 6 10370.3 700.012 60 1 -7 6 9938.82 607.206 19 1 -7 7 2079.09 345.812 60 -1 7 -7 1467.50 254.986 18 1 -7 7 1884.92 285.334 19 -1 7 -7 1687.98 300.143 20 1 -7 8 2279.44 298.349 29 1 -7 8 2586.38 358.157 60 1 -7 8 2880.96 341.529 19 -1 7 -8 2696.27 347.900 20 1 -7 9 5902.00 457.451 60 -1 7 -9 6396.96 450.847 20 -1 7 -9 5000.31 400.230 23 1 -7 9 5965.55 437.981 29 1 -7 10 1002.74 161.761 29 1 -7 10 1164.83 182.414 60 -1 7 -10 880.498 151.105 23 -1 6 5 2026.75 141.456 43 1 -6 -5 2134.52 173.809 59 -1 6 5 1700.63 129.356 22 1 -6 -5 1657.56 166.625 21 -1 6 4 1928.16 175.667 22 1 -6 -4 1917.93 232.438 21 -1 6 4 2061.14 180.529 30 1 -6 -4 2068.26 219.052 59 -1 6 4 2056.15 182.202 43 -1 6 3 4539.72 305.970 30 1 -6 -3 4501.73 406.981 21 1 -6 -3 4830.24 346.333 59 -1 6 3 4731.41 300.869 22 -1 6 3 4563.16 311.300 43 -1 6 2 540.563 134.073 30 -1 6 2 660.152 127.721 22 1 -6 -2 629.755 207.022 21 1 -6 -2 754.637 193.930 59 -1 6 2 685.402 140.159 43 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5252.07 736.696 5 5 -6 0 3336.44 637.420 36 5 -6 0 5306.56 601.492 32 5 -6 1 18429.6 1842.55 17 5 -6 1 16115.5 1853.78 2 5 -6 1 15382.7 1272.86 6 5 -6 1 15444.9 1287.31 5 5 -6 1 15958.4 1041.96 19 5 -6 2 130465. 3659.80 5 5 -6 2 89301.9 3252.77 19 5 -6 3 95646.9 2980.99 29 5 -6 3 65346.3 3230.99 19 5 -6 4 114991. 3955.31 29 5 -6 4 115281. 4730.34 19 5 -6 5 15526.2 1283.65 29 5 -6 5 13711.5 1054.65 19 5 -6 5 15204.2 748.392 33 5 -6 6 141.462 213.029 29 5 -6 6 89.1718 104.551 33 5 -6 7 4115.29 438.068 29 -5 5 7 6127.79 247.272 30 5 -5 -6 147.582 118.088 25 5 -5 -6 12.9062 78.5608 23 5 -5 -6 121.009 104.567 42 5 -5 -6 164.186 108.222 39 5 -5 -5 3069.32 377.547 25 5 -5 -5 3454.46 371.292 42 5 -5 -5 2904.27 374.186 39 5 -5 -4 6110.41 583.120 31 5 -5 -4 6239.94 564.205 25 5 -5 -4 4675.51 471.386 23 5 -5 -4 4022.99 475.623 42 5 -5 -4 6248.24 583.104 36 5 -5 -4 3809.54 432.984 32 5 -5 -3 311.849 267.360 32 5 -5 -3 269.759 335.820 31 5 -5 -3 240.766 225.737 25 5 -5 -3 116.115 151.475 23 5 -5 -3 398.559 279.393 42 5 -5 -3 314.845 360.219 36 5 -5 -2 44137.6 1894.61 32 5 -5 -2 31561.1 1405.93 31 -5 5 2 35088.2 1852.72 56 5 -5 -2 36752.1 1371.45 28 5 -5 -2 34178.1 1377.69 25 5 -5 -2 43926.1 1891.03 42 5 -5 -2 29887.5 1366.20 36 5 -5 -1 85356.9 2408.23 4 5 -5 -1 100646. 4048.30 2 -5 5 1 84666.4 3313.20 56 5 -5 -1 96894.0 2880.08 6 5 -5 -1 76409.6 2383.01 25 -5 5 1 84509.9 3406.58 45 5 -5 -1 82454.3 2640.73 36 5 -5 -1 103848. 2888.01 32 5 -5 0 175823. 5112.19 17 5 -5 0 175220. 5335.84 2 5 -5 0 172293. 4134.82 6 5 -5 0 164772. 3750.62 32 5 -5 1 113242. 3639.93 17 5 -5 1 104580. 3120.90 29 5 -5 1 100381. 2655.42 4 5 -5 1 113005. 3747.58 2 5 -5 1 106636. 2840.96 5 5 -5 1 96785.3 2353.28 40 5 -5 2 27750.1 1598.76 17 5 -5 2 28403.4 1652.38 29 5 -5 2 25316.6 1187.66 4 5 -5 2 27438.0 1608.59 2 5 -5 2 27863.7 1183.52 5 5 -5 2 25215.3 957.968 40 5 -5 3 410.174 217.094 17 5 -5 3 188.747 307.925 29 -5 5 -3 406.099 283.385 54 -5 5 -3 215.298 179.621 47 5 -5 3 342.819 160.597 40 5 -5 3 578.030 349.800 19 5 -5 3 303.841 137.629 33 5 -5 4 13306.1 1657.18 29 5 -5 4 13757.7 1131.44 19 5 -5 4 12099.7 637.884 33 5 -5 5 8163.20 1065.96 29 5 -5 5 7675.14 495.230 33 5 -5 6 1178.64 311.434 29 5 -5 6 1521.79 216.628 33 5 -5 7 21465.9 743.293 33 5 -4 -7 3771.58 312.743 25 5 -4 -7 2886.54 277.032 23 5 -4 -7 3700.75 306.088 39 5 -4 -6 71.8539 165.538 25 5 -4 -6 152.698 114.738 23 5 -4 -6 185.427 143.007 42 5 -4 -6 101.854 143.279 39 5 -4 -5 15890.6 867.540 25 5 -4 -5 15899.3 894.343 23 5 -4 -5 14926.5 829.448 42 5 -4 -5 14283.1 990.464 39 5 -4 -5 16071.3 838.474 36 5 -4 -4 94414.4 2625.49 31 5 -4 -4 108418. 2729.47 28 5 -4 -4 106191. 2803.90 25 5 -4 -4 102989. 2965.85 23 -5 4 4 88034.3 3254.00 45 5 -4 -4 129584. 3229.92 42 5 -4 -4 94116.5 2605.97 36 5 -4 -4 123680. 3060.79 32 5 -4 -3 93186.8 2524.71 31 -5 4 3 71815.7 2888.25 56 5 -4 -3 86545.9 2183.08 28 5 -4 -3 76580.9 2352.73 25 5 -4 -3 107848. 3141.09 23 -5 4 3 75238.0 2789.44 45 5 -4 -3 99763.6 2607.94 42 5 -4 -3 80439.3 2358.69 36 5 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2038.30 384.880 19 5 -4 3 1248.47 292.359 34 5 -4 3 1544.48 211.994 33 5 -4 4 29063.8 1914.54 29 5 -4 4 30268.1 1018.94 37 5 -4 4 28186.7 1267.59 34 5 -4 4 32004.8 1087.23 33 5 -4 5 79077.8 1878.82 37 5 -4 5 82067.8 1995.12 33 5 -4 6 65992.5 2025.65 34 5 -4 6 67315.5 1703.62 33 5 -4 7 30507.3 919.352 33 5 -3 -8 11932.0 548.002 23 5 -3 -7 32279.8 1193.22 23 5 -3 -7 32683.7 1060.91 42 5 -3 -7 31517.3 1111.42 39 5 -3 -6 86604.9 2253.51 25 5 -3 -6 70880.3 2331.42 23 5 -3 -6 78285.7 2141.12 42 5 -3 -6 94259.1 2553.40 39 5 -3 -5 52643.9 1635.95 28 5 -3 -5 52123.2 1709.32 25 5 -3 -5 51360.3 2019.95 23 5 -3 -5 55182.7 1749.44 42 5 -3 -5 57650.4 1901.85 39 5 -3 -4 29361.7 1034.30 28 5 -3 -4 29253.3 1218.19 25 5 -3 -4 30537.6 1152.80 42 5 -3 -4 30834.4 1621.15 10 5 -3 -4 32876.9 1288.97 39 5 -3 -4 29150.1 1198.60 36 5 -3 -4 29499.4 1095.19 32 5 -3 -3 1562.98 316.478 31 5 -3 -3 1087.28 166.759 28 -5 3 3 1058.03 342.352 56 5 -3 -3 1173.26 276.847 25 5 -3 -3 1191.59 220.361 42 5 -3 -3 1310.40 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26600.7 1064.57 6 7 -8 3 10354.8 525.349 19 7 -7 -3 20983.7 715.545 32 7 -7 -2 47217.6 1320.96 36 7 -7 -2 39415.9 1365.28 32 7 -7 -1 25994.8 941.430 6 7 -7 -1 22661.6 1139.93 32 7 -7 0 11573.4 828.123 6 7 -7 1 190.828 431.865 6 7 -7 1 165.821 145.658 19 7 -7 2 5141.21 550.224 6 7 -7 2 6488.09 626.398 19 7 -7 3 2227.65 316.692 29 7 -7 3 2456.40 401.548 19 7 -7 4 68.6178 107.804 29 7 -7 4 12.1690 143.514 19 7 -6 -4 28218.8 923.656 32 7 -6 -3 9650.78 619.643 36 7 -6 -3 5904.60 612.635 32 7 -6 -2 226.000 372.394 32 7 -6 -2 82.9169 393.391 36 7 -6 -1 4181.66 530.345 6 7 -6 -1 6685.13 647.973 32 7 -6 0 3309.33 625.918 6 7 -6 0 3210.25 465.857 19 7 -6 1 429.364 211.136 29 7 -6 1 655.543 378.742 6 7 -6 1 464.035 285.063 19 7 -6 2 22782.3 1343.32 29 7 -6 2 21759.9 1000.59 6 7 -6 3 44259.1 2076.90 29 7 -6 3 39677.0 2022.47 19 7 -6 4 51236.8 1946.26 29 7 -6 4 40412.2 1442.44 19 7 -6 5 19168.4 810.697 29 7 -5 -5 38.5908 90.1691 32 7 -5 -5 46.8518 124.089 39 7 -5 -4 4053.39 403.639 25 7 -5 -4 4113.38 573.129 42 7 -5 -4 3559.65 441.123 32 7 -5 -3 5137.66 636.919 36 7 -5 -3 5790.71 666.741 32 7 -5 -2 482.753 257.165 32 7 -5 -2 442.657 440.059 4 7 -5 -2 590.949 293.867 6 7 -5 -1 20501.0 1100.56 4 7 -5 -1 22729.4 1259.14 6 7 -5 -1 23719.0 1111.53 32 7 -5 0 60701.3 2417.74 29 7 -5 0 64001.7 2023.63 6 7 -5 1 55795.3 2602.27 29 7 -5 1 54211.8 1965.23 4 7 -5 2 60632.2 1676.57 40 7 -5 2 67200.5 2656.31 19 7 -5 3 16290.9 1530.29 29 7 -5 3 16038.6 706.736 40 7 -5 3 16304.5 1014.87 19 7 -5 4 176.583 149.228 29 7 -4 -6 1546.89 220.235 25 7 -4 -6 774.450 189.844 39 7 -4 -5 186.272 139.428 32 7 -4 -5 205.369 173.148 25 7 -4 -5 326.372 260.667 39 7 -4 -4 13917.0 735.780 28 7 -4 -4 15653.5 892.792 32 7 -4 -3 51766.9 1646.92 4 7 -4 -3 50506.8 1555.65 28 7 -4 -2 60247.8 1868.82 4 7 -4 -2 56902.7 2578.14 29 7 -4 -2 65495.5 2089.02 6 7 -4 -2 68797.8 2008.12 32 7 -4 -1 111909. 2833.28 4 7 -4 -1 99825.0 3767.02 29 7 -4 -1 118510. 2939.92 6 7 -4 -1 95900.8 3507.63 19 7 -4 -1 125774. 2863.94 32 7 -4 0 6668.50 537.439 4 7 -4 0 4353.26 823.098 29 7 -4 0 7751.41 565.964 6 7 -4 0 6276.05 501.291 40 7 -4 0 4999.75 557.056 34 7 -4 1 664.996 427.683 29 7 -4 1 450.859 186.361 4 7 -4 1 669.551 202.175 6 7 -4 1 616.517 156.463 41 7 -4 1 714.923 203.952 40 7 -4 1 978.117 350.783 19 7 -4 1 616.421 275.026 34 7 -4 2 10798.5 1140.46 29 7 -4 2 11937.1 636.227 40 7 -4 2 10271.1 792.064 19 7 -4 2 10621.3 848.526 34 7 -4 3 1578.42 340.163 29 7 -4 3 1648.41 244.634 40 7 -4 3 1089.53 335.250 34 7 -4 4 298.433 129.772 40 7 -4 4 113.902 221.199 34 7 -3 -7 4562.17 339.755 25 7 -3 -7 3530.22 301.340 39 7 -3 -6 34943.7 1183.69 28 7 -3 -6 34270.2 1240.84 25 7 -3 -5 64803.9 1812.58 28 7 -3 -5 69911.4 1906.60 32 7 -3 -4 48565.4 1483.98 28 7 -3 -4 53688.6 1632.66 32 7 -3 -3 31102.5 1162.47 4 7 -3 -3 35467.9 1357.89 6 7 -3 -3 30830.5 1077.21 28 7 -3 -3 34903.3 1227.22 32 7 -3 -2 4335.26 417.455 4 7 -3 -2 4472.13 443.908 6 7 -3 -2 3900.80 355.291 41 7 -3 -2 4892.55 414.431 32 7 -3 -1 3574.63 380.539 4 7 -3 -1 2498.31 660.486 29 7 -3 -1 3725.19 391.247 6 7 -3 -1 3467.67 333.229 41 7 -3 -1 3286.12 395.362 40 7 -3 -1 2524.58 521.525 34 7 -3 -1 3605.93 352.507 32 7 -3 0 10648.6 666.555 4 7 -3 0 12824.2 1440.13 29 7 -3 0 11794.8 652.096 6 7 -3 0 11001.7 605.289 41 7 -3 0 11894.9 692.372 40 7 -3 0 11260.8 953.798 19 7 -3 0 9239.84 929.399 34 7 -3 1 4181.27 645.828 29 7 -3 1 4432.25 373.074 41 7 -3 1 5069.12 447.459 40 7 -3 1 4067.46 673.938 34 7 -3 2 17523.7 825.374 40 7 -3 3 51111.0 1487.67 40 7 -3 4 36153.7 1079.86 40 7 -2 -8 30745.4 882.965 25 7 -2 -8 22759.8 719.358 39 7 -2 -7 30143.5 1012.12 28 7 -2 -7 31841.7 1134.58 25 7 -2 -6 13075.3 631.471 28 7 -2 -6 15052.5 764.692 39 7 -2 -5 51.8422 97.3718 32 7 -2 -5 106.137 97.2725 28 7 -2 -5-11.4291 122.511 39 7 -2 -4 9541.48 570.825 4 7 -2 -4 9756.45 550.810 28 7 -2 -4 11017.6 658.758 39 7 -2 -4 10318.2 585.222 32 7 -2 -3 8047.87 546.157 4 7 -2 -3 7785.96 551.996 6 7 -2 -3 7025.25 461.253 28 7 -2 -3 7378.96 495.400 32 7 -2 -2 11225.7 690.774 4 7 -2 -2 12879.5 1336.58 29 7 -2 -2 11233.5 655.967 6 7 -2 -2 10945.9 597.164 41 7 -2 -2 11582.1 615.788 32 7 -2 -1 14536.3 795.595 4 7 -2 -1 15386.7 749.233 6 7 -2 -1 14413.3 715.369 41 7 -2 -1 15942.5 730.610 32 7 -2 0 57591.8 1783.55 4 7 -2 0 54786.3 1630.32 41 7 -2 1 86778.4 2231.15 41 7 -2 1 94521.5 2517.75 40 7 -2 2 41277.7 1463.11 40 7 -2 3 11786.7 674.466 40 7 -1 -8 1049.92 214.219 25 7 -1 -8 810.355 157.490 39 7 -1 -7 2738.08 260.140 28 7 -1 -7 2649.56 283.551 39 7 -1 -6 2575.44 263.981 28 7 -1 -6 3029.97 323.217 39 7 -1 -5 1434.66 216.655 28 7 -1 -5 1404.18 203.393 26 7 -1 -5 1541.47 255.451 39 7 -1 -5 1507.50 216.284 32 7 -1 -4 24436.9 1002.13 4 7 -1 -4 23076.6 921.696 28 7 -1 -4 25303.0 997.479 39 7 -1 -4 24545.8 932.153 32 7 -1 -3 56736.9 1749.80 4 7 -1 -3 55177.2 1595.00 28 7 -1 -3 55766.7 1584.81 32 7 -1 -2 108280. 2821.82 4 7 -1 -2 112886. 2685.74 41 7 -1 -2 109417. 2579.51 32 7 -1 -1 79567.7 2307.65 4 7 -1 -1 75542.2 2122.69 41 7 -1 0 9421.76 647.776 41 7 -1 0 11518.3 890.001 40 7 -1 1 187.317 152.365 41 7 -1 1 123.997 257.719 40 7 -1 1 164.951 388.367 34 7 -1 2 5576.76 572.519 40 7 -1 3 1037.44 204.880 40 7 0 -8 131.814 89.7149 39 7 0 -7 19918.8 737.986 28 7 0 -7 21351.4 809.009 39 7 0 -6 37456.4 1155.22 28 7 0 -6 38243.5 1181.06 26 7 0 -6 38260.9 1229.92 39 7 0 -5 105839. 2520.14 28 7 0 -5 108916. 2542.68 26 7 0 -5 105289. 2564.48 39 7 0 -5 106382. 2483.01 32 7 0 -5 114807. 2708.08 4 7 0 -4 42905.3 1521.29 3 7 0 -4 42604.6 1365.30 32 7 0 -4 42723.9 1543.39 4 7 0 -3 31389.8 1226.38 28 7 0 -3 30777.5 1337.51 3 7 0 -3 31996.1 1163.22 32 7 0 -3 30775.5 1353.51 4 7 0 -2 4382.33 477.862 41 7 0 -2 3604.75 466.846 3 7 0 -2 4254.81 511.101 4 7 0 -1 8543.09 692.097 41 7 0 -1 7996.17 648.242 4 7 0 0 1183.39 299.035 41 7 0 1 2158.51 328.597 41 7 0 1 1386.53 475.025 40 7 0 2 15520.5 733.511 40 7 1 -7 50024.4 1341.66 28 7 1 -7 51454.1 1350.59 26 7 1 -6 5228.81 398.476 28 7 1 -6 5944.24 431.664 26 7 1 -5 247.170 174.117 3 7 1 -5 162.036 124.643 28 7 1 -5 146.091 152.036 4 7 1 -5 338.798 186.453 26 7 1 -4 9343.02 680.326 28 7 1 -4 7802.29 567.796 27 7 1 -4 8601.56 759.915 3 7 1 -4 9757.45 797.402 4 7 1 -3 990.841 334.987 3 7 1 -3 852.938 268.357 28 7 1 -3 1294.47 340.120 4 7 1 -2 2704.42 486.714 41 7 1 -2 1922.92 373.067 3 7 1 -2 1983.12 378.964 4 7 1 -1 17387.5 1212.46 41 7 1 0 41608.8 1645.60 41 7 1 1 32982.9 1008.84 41 7 2 -8 151.801 120.666 18 7 2 -7 2371.61 544.733 18 7 2 -7 3255.32 283.354 28 7 2 -7 3265.12 295.331 26 7 2 -6 605.610 192.331 3 7 2 -6 362.744 152.398 28 7 2 -6 604.922 173.712 4 7 2 -6 663.936 185.002 26 7 2 -5 456.110 292.289 3 7 2 -5 385.274 178.363 28 7 2 -5 1091.18 335.176 4 7 2 -5 306.930 199.205 27 7 2 -5 434.335 205.418 26 7 2 -4 27477.9 1299.86 28 7 2 -4 26085.8 1143.99 27 7 2 -4 31084.4 1833.21 3 7 2 -4 28615.9 1757.52 4 7 2 -3 54635.9 2170.11 3 7 2 -3 58565.2 2232.87 4 7 2 -2 30974.8 1683.16 41 7 2 -2 52180.8 1473.19 3 7 2 -1 22420.8 1208.83 41 7 2 0 9785.46 491.429 41 7 3 -8 1315.19 217.403 18 7 3 -8 1496.62 165.218 26 7 3 -7 12754.2 557.646 28 7 3 -7 13900.5 612.239 26 7 3 -6 39884.8 1244.74 28 7 3 -6 38930.9 1273.48 26 7 3 -6 38181.6 1385.42 3 7 3 -6 35578.0 1348.66 4 7 3 -5 47381.9 1551.12 28 7 3 -5 50858.4 1494.13 27 7 3 -5 45509.0 1594.42 26 7 3 -5 46265.5 2035.81 3 7 3 -5 46099.8 2017.43 4 7 3 -4 25073.6 1212.07 28 7 3 -4 26367.0 1098.11 27 7 3 -4 39800.4 1619.93 3 7 3 -4 40078.5 1653.13 4 7 3 -3 4176.36 499.365 28 7 3 -3 3395.64 411.235 27 7 3 -3 3146.41 309.381 3 7 3 -3 3385.72 317.769 4 7 3 -2 209.028 108.340 41 7 3 -1 5291.51 295.502 41 7 4 -7 15597.3 555.660 26 7 4 -6 4497.49 307.130 28 7 4 -6 5006.48 338.905 26 7 4 -6 5719.11 409.369 3 7 4 -6 5809.73 409.889 4 7 4 -5 708.721 146.949 28 7 4 -5 598.891 131.462 4 7 4 -5 690.472 157.031 27 7 4 -5 707.845 141.335 3 7 4 -4 665.100 128.622 28 7 4 -4 731.865 140.585 27 7 4 -4 723.941 117.484 3 7 4 -4 571.732 106.883 4 7 4 -3 2598.49 184.790 28 7 4 -3 2547.26 182.190 27 8 -7 0 9691.38 558.077 6 8 -6 -3 6637.51 448.101 32 8 -6 -2 4430.60 477.521 32 8 -6 -1 1905.12 332.216 6 8 -6 0 1679.33 417.038 6 8 -6 1 2938.86 416.453 29 8 -6 1 2866.54 353.279 6 8 -6 2 3932.73 462.565 29 8 -5 -4 65.0756 110.477 32 8 -5 -3 8736.29 715.534 32 8 -5 -2 553.445 229.409 32 8 -5 -2 203.986 213.886 6 8 -5 -1 1027.66 339.097 6 8 -5 0 37003.7 1772.82 29 8 -5 0 39095.9 1428.36 6 8 -5 1 37511.6 1907.32 29 8 -5 1 39666.8 1239.42 6 8 -5 2 42785.7 2025.82 29 8 -4 -5 1117.43 171.703 32 8 -4 -4 1712.84 264.021 28 8 -4 -4 1792.81 294.475 32 8 -4 -3 38190.1 1349.11 4 8 -4 -3 50843.8 1575.25 32 8 -4 -2 32596.9 1257.94 4 8 -4 -2 37027.0 1417.69 6 8 -4 -1 41581.5 1450.16 4 8 -4 -1 36582.2 2025.77 29 8 -4 0 27253.7 1799.07 29 8 -4 0 29258.3 1218.04 4 8 -4 1 2221.02 470.504 29 8 -4 1 2422.11 310.324 40 8 -4 1 1529.31 417.034 34 8 -4 2 118.876 149.074 29 8 -4 2 153.752 148.483 40 8 -4 2 125.819 216.589 34 8 -3 -6 14540.9 770.765 39 8 -3 -5 39141.1 1472.37 39 8 -3 -5 38927.7 1206.75 32 8 -3 -4 33991.4 1102.99 28 8 -3 -4 39111.1 1253.11 32 8 -3 -3 30795.1 1133.41 4 8 -3 -3 36598.3 1213.18 32 8 -3 -2 5136.15 446.854 4 8 -3 -2 6529.01 482.448 32 8 -3 -1 2460.82 325.312 4 8 -3 -1 2252.52 274.590 41 8 -3 -1 3053.39 321.726 32 8 -3 0 3150.52 506.527 29 8 -3 0 3430.45 321.115 41 8 -3 1 1460.49 203.051 41 8 -3 1 1326.15 270.975 40 8 -3 1 692.272 420.597 34 8 -3 2 2311.10 509.149 34 8 -2 -6 23680.2 823.193 28 8 -2 -6 28004.2 1031.50 39 8 -2 -5 948.227 175.229 28 8 -2 -5 987.848 237.798 39 8 -2 -5 928.961 177.315 32 8 -2 -4 68.4917 105.278 32 8 -2 -4 103.056 92.4814 28 8 -2 -4 102.220 96.9634 4 8 -2 -3 12418.8 697.215 4 8 -2 -3 13510.3 665.697 32 8 -2 -2 922.682 200.827 32 8 -2 -2 811.393 203.722 4 8 -2 -2 667.060 183.131 41 8 -2 -1 8353.68 605.767 4 8 -2 -1 8197.03 525.570 41 8 -2 0 32124.9 1099.03 41 8 -2 1 46229.4 1293.77 41 8 -1 -7 1999.56 203.467 28 8 -1 -6 2973.85 265.227 28 8 -1 -5 903.859 178.305 32 8 -1 -5 869.998 172.928 28 8 -1 -4 10763.6 647.242 4 8 -1 -4 9823.54 560.595 28 8 -1 -3 30657.2 1221.94 4 8 -1 -2 57843.1 1876.89 4 8 -1 -2 57266.1 1773.99 41 8 -1 -1 53603.9 1664.02 41 8 -1 0 13006.1 698.874 41 8 -1 1 2446.61 214.948 41 8 0 -7 4200.62 283.588 28 8 0 -6 15326.4 625.306 28 8 0 -5 58657.8 1732.26 4 8 0 -5 52435.3 1511.91 28 8 0 -4 63552.3 2024.83 4 8 0 -4 67018.6 1914.76 28 8 0 -3 22424.2 1155.43 4 8 0 -2 757.687 202.148 4 8 0 -2 1140.74 274.245 41 8 0 -1 180.434 168.965 41 8 0 0 2908.74 277.452 41 8 1 -7 22160.0 696.166 28 8 1 -6 14624.1 610.202 28 8 1 -5 1752.99 299.305 4 8 1 -5 1633.95 227.974 28 8 1 -4 3454.01 497.193 4 8 1 -4 2751.60 375.992 28 8 1 -3 1090.31 237.802 4 8 1 -2 224.705 172.334 41 8 1 -1 7643.48 451.903 41 8 2 -6 1910.42 196.473 28 8 2 -5 305.381 120.900 28 8 2 -5 269.551 147.031 4 8 2 -3 22104.8 692.886 4 9 -2 -3 1605.47 256.223 4 0 0 0 0.00 0.00 0 TITL harry_ACT_HI_smartabscorr in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 7.376595 8.813120 9.322551 113.6120 103.1439 104.2635 ZERR 1.00 0.000231 0.000264 0.000188 0.0025 0.0025 0.0027 LATT 1 SFAC C H N O I UNIT 16.00 19.00 2.00 2.00 3.00 REM CrysAlisPro recorded range (K): Min=99.5; max=100.4; aver:100.0 TEMP -173 SIZE 0.05 0.08 0.32 TREF HKLF 4 END ; _shelx_hkl_checksum 55439 _shelx_res_file ; TITL shelxt_a.res in P-1 shelx.res created by SHELXL-2018/3 at 15:43:44 on 30-Apr-2024 CELL 1.54184 7.3766 8.8131 9.3226 113.612 103.144 104.263 ZERR 1.00 0.0002 0.0003 0.0002 0.002 0.002 0.003 LATT 1 SFAC I O N C H UNIT 3 2 2 16 19 MERG 2 OMIT -3.00 180.00 OMIT 8 -5 2 DFIX 0.880 0.010 O1 H1H n1 h1n EQIV $1 -x+1, -y+1, -z+1 HTAB N1 I1_$1 EQIV $2 -x, -y, -z+1 HTAB O1 O1_$2 FMAP 2 PLAN 20 ACTA 140.00 BOND $H CONF L.S. 10 TEMP -173.00 WGHT 0.082800 0.050700 FVAR 5.12421 I1 1 0.559412 0.661449 0.886959 11.00000 0.02459 0.02886 = 0.02566 0.01610 0.00874 0.01119 I2 1 0.500000 1.000000 1.000000 10.50000 0.01900 0.02931 = 0.02310 0.01617 0.00770 0.00887 O1 2 0.175187 0.080641 0.530182 11.00000 0.01987 0.03541 = 0.02745 0.01845 0.00997 0.00566 N1 3 0.391502 0.217694 0.443353 11.00000 0.01683 0.03128 = 0.02440 0.01600 0.00693 0.00561 C1 4 0.581233 0.261084 0.564418 11.00000 0.01995 0.02432 = 0.02665 0.01102 0.00767 0.00702 C2 4 0.605359 0.218920 0.693381 11.00000 0.02432 0.03176 = 0.02851 0.01690 0.01055 0.00872 AFIX 43 H2 5 0.491090 0.154855 0.705554 11.00000 -1.20000 AFIX 0 C3 4 0.797002 0.270449 0.805034 11.00000 0.02963 0.03179 = 0.02039 0.01404 0.00875 0.01025 AFIX 43 H3 5 0.812915 0.242810 0.894584 11.00000 -1.20000 AFIX 0 C4 4 0.967028 0.362461 0.787653 11.00000 0.02310 0.03160 = 0.02644 0.01388 0.00610 0.00734 AFIX 43 H4 5 1.098103 0.395625 0.863205 11.00000 -1.20000 AFIX 0 C5 4 0.940514 0.404540 0.657469 11.00000 0.02408 0.04040 = 0.03347 0.02169 0.00983 0.00707 AFIX 43 H5 5 1.054485 0.468933 0.645208 11.00000 -1.20000 AFIX 0 C6 4 0.749164 0.353304 0.545442 11.00000 0.02101 0.03905 = 0.03022 0.02315 0.00948 0.00908 AFIX 43 H6 5 0.732544 0.381001 0.455922 11.00000 -1.20000 AFIX 0 C7 4 0.207094 0.132885 0.427789 11.00000 0.01968 0.02648 = 0.02104 0.00890 0.00543 0.00806 C8 4 0.035891 0.103311 0.283368 11.00000 0.01787 0.03811 = 0.02914 0.01865 0.00464 0.00764 AFIX 137 H8A 5 -0.040316 -0.025349 0.209444 11.00000 -1.50000 H8B 5 0.089110 0.156041 0.219639 11.00000 -1.50000 H8C 5 -0.052750 0.159959 0.326851 11.00000 -1.50000 AFIX 0 H1N 5 0.400793 0.244030 0.363341 11.00000 0.03507 PART -1 H1H 5 0.048869 0.027037 0.513737 10.50000 0.03129 HKLF 4 REM shelxt_a.res in P-1 REM wR2 = 0.1071, GooF = S = 1.103, Restrained GooF = 1.102 for all data REM R1 = 0.0375 for 1846 Fo > 4sig(Fo) and 0.0381 for all 1900 data REM 115 parameters refined using 2 restraints END WGHT 0.0829 0.0508 REM Highest difference peak 1.235, deepest hole -1.789, 1-sigma level 0.221 Q1 1 0.6029 0.7760 0.9654 11.00000 0.05 1.24 Q2 1 0.4775 0.8886 0.9197 11.00000 0.05 1.18 Q3 1 0.5305 0.5467 0.8122 11.00000 0.05 1.17 Q4 1 0.3592 0.6362 0.8649 11.00000 0.05 1.16 Q5 1 0.2969 0.9817 0.9810 11.00000 0.05 1.01 Q6 1 0.5031 0.7787 0.9337 11.00000 0.05 0.94 Q7 1 0.4538 0.9703 0.9000 11.00000 0.05 0.88 Q8 1 0.6049 0.6866 0.9853 11.00000 0.05 0.86 Q9 1 0.4967 0.6366 0.7850 11.00000 0.05 0.81 Q10 1 0.4236 0.5596 0.9156 11.00000 0.05 0.76 Q11 1 0.4232 0.2949 0.7588 11.00000 0.05 0.74 Q12 1 0.6689 0.7349 1.1147 11.00000 0.05 0.70 Q13 1 0.3548 0.8957 1.0230 11.00000 0.05 0.69 Q14 1 0.5248 0.4094 0.7752 11.00000 0.05 0.65 Q15 1 0.3004 0.7601 0.9294 11.00000 0.05 0.64 Q16 1 0.7541 0.8833 0.9567 11.00000 0.05 0.62 Q17 1 1.2227 0.3418 0.6472 11.00000 0.05 0.59 Q18 1 0.6654 0.6796 0.7819 11.00000 0.05 0.58 Q19 1 0.7206 0.3578 1.0226 11.00000 0.05 0.57 Q20 1 0.3601 0.4292 0.8139 11.00000 0.05 0.57 ; _shelx_res_checksum 57281 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I I1 0.55941(4) 0.66145(3) 0.88696(3) 0.02516(16) Uani d 1 . . I I2 0.500000 1.000000 1.000000 0.02257(17) Uani d 1 . . O O1 0.1752(4) 0.0806(4) 0.5302(4) 0.0272(6) Uani d 1 . . N N1 0.3915(5) 0.2177(5) 0.4434(4) 0.0241(7) Uani d 1 . . C C1 0.5812(6) 0.2611(5) 0.5644(5) 0.0246(8) Uani d 1 . . C C2 0.6054(7) 0.2189(6) 0.6934(6) 0.0276(9) Uani d 1 . . H H2 0.491090 0.154855 0.705554 0.033 Uiso calc 1 . . C C3 0.7970(7) 0.2704(6) 0.8050(5) 0.0271(9) Uani d 1 . . H H3 0.812915 0.242810 0.894584 0.033 Uiso calc 1 . . C C4 0.9670(7) 0.3625(6) 0.7877(5) 0.0283(9) Uani d 1 . . H H4 1.098103 0.395625 0.863205 0.034 Uiso calc 1 . . C C5 0.9405(8) 0.4045(7) 0.6575(6) 0.0325(10) Uani d 1 . . H H5 1.054485 0.468933 0.645208 0.039 Uiso calc 1 . . C C6 0.7492(7) 0.3533(6) 0.5454(6) 0.0282(9) Uani d 1 . . H H6 0.732544 0.381001 0.455922 0.034 Uiso calc 1 . . C C7 0.2071(6) 0.1329(5) 0.4278(5) 0.0239(8) Uani d 1 . . C C8 0.0359(6) 0.1033(6) 0.2834(5) 0.0289(9) Uani d 1 . . H H8A -0.040316 -0.025349 0.209444 0.043 Uiso calc 1 . . H H8B 0.089110 0.156041 0.219639 0.043 Uiso calc 1 . . H H8C -0.052750 0.159959 0.326851 0.043 Uiso calc 1 . . H H1N 0.401(9) 0.244(7) 0.363(5) 0.035(14) Uiso d 1 . . H H1H 0.049(7) 0.027(17) 0.514(18) 0.03(3) Uiso d 0.5 A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I1 0.0246(2) 0.0289(2) 0.0257(2) 0.01119(15) 0.00874(15) 0.01610(17) I2 0.0190(3) 0.0293(3) 0.0231(3) 0.00887(19) 0.00770(18) 0.0162(2) O1 0.0199(16) 0.0354(15) 0.0274(15) 0.0057(13) 0.0100(13) 0.0184(13) N1 0.0168(17) 0.0313(17) 0.0244(17) 0.0056(14) 0.0069(14) 0.0160(14) C1 0.020(2) 0.0243(19) 0.027(2) 0.0070(17) 0.0077(17) 0.0110(16) C2 0.024(2) 0.032(2) 0.029(2) 0.0087(18) 0.0106(17) 0.0169(18) C3 0.030(2) 0.032(2) 0.0204(19) 0.0102(18) 0.0088(18) 0.0140(16) C4 0.023(2) 0.032(2) 0.026(2) 0.0073(18) 0.0061(17) 0.0139(16) C5 0.024(2) 0.040(2) 0.033(2) 0.0071(18) 0.0098(19) 0.022(2) C6 0.021(2) 0.039(2) 0.030(2) 0.0091(18) 0.0095(17) 0.0232(18) C7 0.020(2) 0.0265(19) 0.0210(19) 0.0081(16) 0.0054(16) 0.0089(15) C8 0.018(2) 0.038(2) 0.029(2) 0.0076(18) 0.0046(17) 0.0186(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag I1 I2 I1 . 2_677 180.0 ? C7 O1 H1H . . 117(9) ? C7 N1 C1 . . 129.7(4) ? C7 N1 H1N . . 116(4) ? C1 N1 H1N . . 114(4) ? C2 C1 C6 . . 120.1(4) ? C2 C1 N1 . . 124.9(4) ? C6 C1 N1 . . 115.1(4) ? C1 C2 C3 . . 119.8(4) ? C1 C2 H2 . . 120.1 ? C3 C2 H2 . . 120.1 ? C2 C3 C4 . . 120.9(4) ? C2 C3 H3 . . 119.5 ? C4 C3 H3 . . 119.5 ? C5 C4 C3 . . 118.7(4) ? C5 C4 H4 . . 120.7 ? C3 C4 H4 . . 120.7 ? C6 C5 C4 . . 120.6(4) ? C6 C5 H5 . . 119.7 ? C4 C5 H5 . . 119.7 ? C5 C6 C1 . . 119.9(4) ? C5 C6 H6 . . 120.0 ? C1 C6 H6 . . 120.0 ? O1 C7 N1 . . 121.7(4) ? O1 C7 C8 . . 121.0(4) ? N1 C7 C8 . . 117.3(4) ? C7 C8 H8A . . 109.5 ? C7 C8 H8B . . 109.5 ? H8A C8 H8B . . 109.5 ? C7 C8 H8C . . 109.5 ? H8A C8 H8C . . 109.5 ? H8B C8 H8C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I1 I2 . 2.9224(3) ? O1 C7 . 1.257(5) ? O1 H1H . 0.880(10) ? N1 C7 . 1.324(6) ? N1 C1 . 1.432(5) ? N1 H1N . 0.877(10) ? C1 C2 . 1.381(6) ? C1 C6 . 1.395(6) ? C2 C3 . 1.387(6) ? C2 H2 . 0.9500 ? C3 C4 . 1.398(6) ? C3 H3 . 0.9500 ? C4 C5 . 1.392(6) ? C4 H4 . 0.9500 ? C5 C6 . 1.387(6) ? C5 H5 . 0.9500 ? C6 H6 . 0.9500 ? C7 C8 . 1.503(6) ? C8 H8A . 0.9800 ? C8 H8B . 0.9800 ? C8 H8C . 0.9800 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H1N I1 2_666 0.877(10) 2.824(11) 3.700(3) 178(5) yes O1 H1H O1 2_556 0.880(10) 1.552(17) 2.430(6) 175(15) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C7 N1 C1 C2 . . . . 0.1(7) ? C7 N1 C1 C6 . . . . -179.7(4) ? C6 C1 C2 C3 . . . . 0.8(6) ? N1 C1 C2 C3 . . . . -179.0(4) ? C1 C2 C3 C4 . . . . -1.0(7) ? C2 C3 C4 C5 . . . . 1.1(7) ? C3 C4 C5 C6 . . . . -1.1(7) ? C4 C5 C6 C1 . . . . 1.0(7) ? C2 C1 C6 C5 . . . . -0.8(7) ? N1 C1 C6 C5 . . . . 179.0(4) ? C1 N1 C7 O1 . . . . 2.3(7) ? C1 N1 C7 C8 . . . . -178.5(4) ?