#------------------------------------------------------------------------------
#$Date: 2022-11-10 03:47:41 +0100 (Thu, 10 Nov 2022) $
#$Revision: 279171 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/26/2022697.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_2022697
loop_
_publ_author_name
'De Silva, Viraj'
'Magueres, Pierre Le'
'Averkiev, Boris B.'
'Aaker\"oy, Christer B.'
_publ_section_title
;
 Competition between chalcogen and halogen bonding assessed through
 isostructural species
;
_journal_coeditor_code           BS3004
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322962201052X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C8 H4 Br I N2 Se'
_chemical_formula_moiety         'C8 H4 Br I N2 Se'
_chemical_formula_sum            'C8 H4 Br I N2 Se'
_chemical_formula_weight         413.90
_chemical_name_systematic
;
2-Bromo-5-(4-iodophenyl)-1,3,4-selenadiazole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
OLEX2
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.1735(4)
_cell_length_b                   7.1222(2)
_cell_length_c                   26.1875(8)
_cell_measurement_reflns_used    7358
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.0220
_cell_measurement_theta_min      2.3610
_cell_volume                     2084.00(11)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Custom diffractometer with a HyPix-Arc 150\% detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12091
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         2.396
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.638
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.013
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0300P)^2^+10.0022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                1815
_reflns_number_total             2055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bs3004sup1.cif
_cod_data_source_block           T3
_cod_database_code               2022697
_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_estimated_absorpt_t_min   0.147
_shelx_estimated_absorpt_t_max   0.575
_shelx_hkl_file
;
   0   0   3-1.16188 5.22905   5
   0   0   4 20876.9 469.518   5
   0   0   5-5.62923 8.19665   5
   0   0   6 1412.84 41.4187   5
   0   0   7 1.13574 12.0083   5
   0   0   8 87880.2 1957.34   5
   0   0   9 8.84809 12.1257   5
   0   0  10 1909.95 56.5381   5
   0   0  11 6.53797 12.8283   5
   0   0  12 3188.90 86.3085   5
   0   0  13 11.1178 15.8760   5
   0   0  14 7501.89 183.521   5
   0   0  15 13.6476 17.5002   5
   0   0  16 11936.5 282.567   5
   0   0  17 25.7885 20.0229   5
   0   0  18 10764.2 258.312   5
   0   0  19-0.67455 22.2029   5
   0   0  20 356.741 30.5005   5
   0   0  21 18.3231 24.5964   5
   0   0  22 108.002 27.5884   5
   0   0  23-1.54062 26.9622   5
   0   0  24 74.5513 29.3539   5
   0   0  25 69.6993 30.9604   5
   0   0  26 14306.1 342.454   5
   0   0  27 34.7711 32.0407   5
   0   0  28 2679.51 88.8006   5
   0   0  29 14.8361 35.3642   5
   0   0  30 510.999 46.9423   5
   0   0  31 15.7870 39.9740   5
   0   0  32 2050.97 80.9817   5
   0   0  33 51.2834 45.3062   5
   0   0  34 7073.49 191.890   5
   0   0  35 12.4945 48.5308   5
   0   0  36 1102.24 70.4512   5
   0   0  37-37.6102 54.5164   5
   0   0  38 200.954 58.5359   5
   0   0 -38 229.374 58.7364   1
   0   0 -39 56.4774 58.5786   1
   0   1   0 4.62188 4.87681   2
   0  -1   0 3.23892 4.82493   4
   0   1   0-1.83625 4.38258   4
   0  -1  -1-1.73407 4.56873   4
   0   1   1 2.29794 5.03614   2
   0   1  -1 1.53366 5.03340   2
   0  -1   1 0.16641 5.17962   4
   0   1  -1-3.24296 4.77289   4
   0   1  -2 1.27809 5.31818   2
   0  -1  -2 0.98060 6.11515   2
   0   1  -2 3.31496 5.42395   4
   0  -1  -2-0.81477 4.44278   4
   0   1   3 2.88029 4.64959   3
   0   1  -3 3.56963 5.42245   2
   0  -1  -3 5.14967 6.07933   2
   0   1  -4 0.50304 6.00863   2
   0   1   4-1.63067 5.39607   3
   0  -1  -4 6.11619 6.22149   2
   0   1   5 3.59013 5.31679   3
   0   1  -5 1.97613 6.32541   2
   0  -1  -5-2.38559 6.47020   2
   0   1   6 7.32244 5.66723   3
   0  -1   6 5.72065 6.72837   2
   0  -1  -6-0.47108 6.37782   2
   0   1   7 4.83637 7.01525   5
   0   1   7 0.25073 5.89445   3
   0  -1  -7-1.15031 7.29278   2
   0  -1   7 1.13433 7.32845   2
   0   1   8 8.46016 7.66751   5
   0   1   8 1.67350 7.06484   3
   0  -1  -8-0.43530 6.65649   2
   0  -1   8 2.16602 6.65623   2
   0   1   9-0.37518 8.89161   5
   0  -1  -9 3.68576 6.59402   2
   0  -1   9-3.08961 7.00175   2
   0  -1  10 2.30157 6.72415   2
   0  -1 -10 1.51758 6.45241   2
   0   1  10 8.87896 10.4811   5
   0  -1 -11 0.17617 6.33018   2
   0  -1  11 9.00381 6.69170   2
   0   1  11 4.26779 12.2026   5
   0  -1  12 6.26391 6.35575   2
   0  -1 -12 7.70127 6.48367   2
   0   1  12 4.23137 13.7298   5
   0  -1  13-0.13363 6.26293   2
   0  -1 -13 1.26983 6.16490   2
   0   1  13-4.08880 14.6455   5
   0  -1 -14 6.22034 5.89655   2
   0  -1  14-1.49686 5.65700   2
   0  -1  14-10.9667 21.0910   5
   0   1  14-6.39026 16.4756   5
   0  -1  15-4.53210 20.8244   5
   0   1  15 7.58547 18.7355   5
   0  -1 -16-17.6935 31.6615   5
   0  -1  16 0.74124 22.4657   5
   0   1  16-13.1606 20.4801   5
   0  -1  17 3.53400 21.5725   5
   0  -1 -17-35.9545 36.1907   5
   0   1  17-18.4157 22.1031   5
   0  -1  18 17.6649 22.1268   5
   0  -1 -18 97.0917 39.0720   5
   0   1  18 44.1608 24.7056   5
   0  -1  19 17.5748 24.0035   5
   0   1  19-24.1767 24.8196   5
   0  -1  20 45.7833 24.8870   5
   0   1  20-27.6569 27.2745   5
   0  -1  21 7.93890 25.9705   5
   0   1  21-38.3518 29.8778   5
   0  -1  22 18.2327 25.4733   5
   0   1  22-15.6809 31.2684   5
   0  -1  23 49.2407 27.0740   5
   0   1  23-22.0325 32.3291   5
   0  -1  24 0.75603 26.8903   5
   0   1  24-14.7113 34.0381   5
   0   1  25-61.0002 36.8485   5
   0  -1  25 44.9781 28.1575   5
   0   1  26-23.4469 37.6215   5
   0  -1  26 57.3906 29.8671   5
   0  -1  27 86.3501 32.6338   5
   0   1  27-31.4034 40.6817   5
   0  -1  28 61.7684 32.8331   5
   0   1  28-60.9654 40.4640   5
   0   1  29-80.4078 44.2627   5
   0  -1  29 56.9013 34.6675   5
   0  -1  30 101.299 37.3680   5
   0   1  30-23.5715 44.6685   5
   0  -1  31 62.6626 38.2267   5
   0   1  31-75.6830 47.0857   5
   0   1  32 209.736 42.1116   3
   0  -1  32 83.2024 41.3159   5
   0   1  33 188.973 43.7326   3
   0  -1  33 44.6862 42.7272   5
   0   1  34 236.022 46.7217   3
   0  -1  34-17.5099 44.9562   5
   0   1  35 192.332 47.9931   3
   0  -1  35-39.6356 47.7094   5
   0  -1  36-26.5285 49.8940   5
   0  -1 -36-4.36190 44.7734   1
   0  -1 -37 51.5634 51.1506   1
   0  -1  37 17.2027 51.5002   5
   0  -1 -38 31.9957 51.3589   1
   0  -1  38-2.39723 55.1784   5
   0   2   0 5854.54 144.976   2
   0  -2   0 5870.57 139.493   4
   0   2  -1 2355.60 66.3176   2
   0   2   1 2226.95 65.8868   2
   0  -2   1 2319.97 61.6809   4
   0  -2  -1 2403.30 61.3894   4
   0  -2  -2 39948.9 879.995   4
   0  -2  -2 38517.5 885.150   2
   0   2  -2 39023.5 886.192   2
   0  -2   2 39457.0 880.417   4
   0   2  -3 85883.3 1925.58   2
   0  -2  -3 85993.8 1924.34   2
   0  -2  -3 87031.6 1919.47   4
   0  -2   3 85986.4 1920.69   4
   0   2  -4 23032.9 520.945   2
   0  -2  -4 22634.5 519.837   2
   0  -2  -4 22877.8 515.516   4
   0   2  -5 31207.7 690.552   2
   0  -2  -5 30264.2 689.274   2
   0  -2  -5 30226.6 685.334   4
   0   2   6 8350.75 193.104   3
   0   2   6 8297.12 195.554   2
   0  -2  -6 7864.91 194.481   2
   0  -2   6 8158.63 194.183   2
   0   2   7 542.802 22.5324   3
   0  -2  -7 508.554 23.6473   2
   0  -2   7 518.714 23.8107   2
   0   2   8 7863.25 186.159   3
   0  -2  -8 7732.82 186.957   2
   0  -2   8 7918.70 186.913   2
   0   2   9 3148.95 83.1478   3
   0  -2   9 3280.20 83.9583   2
   0  -2  -9 3148.76 83.6330   2
   0   2  10 3945.98 101.657   3
   0  -2  10 4022.54 100.796   2
   0  -2 -10 3959.44 100.925   2
   0   2  11 29605.8 679.503   3
   0  -2 -11 30016.0 677.064   2
   0  -2  11 30417.9 677.161   2
   0   2  12 1054.44 38.1564   3
   0  -2  12 1029.16 34.8653   2
   0  -2 -12 1063.91 35.0969   2
   0   2  13 2205.52 65.5479   3
   0  -2 -13 2185.46 60.4825   2
   0  -2  13 2301.48 61.0830   2
   0   2  14 3998.44 105.775   3
   0  -2  14 3915.62 97.9729   2
   0  -2 -14 3948.30 98.1421   2
   0   2  15 2879.57 83.2909   3
   0  -2  15 2843.40 73.0638   2
   0  -2 -15 2823.01 72.9887   2
   0   2  16 1343.74 50.8750   3
   0  -2 -16 1303.56 39.2260   2
   0  -2  16 1311.23 38.9232   2
   0   2  17 866.435 41.8947   3
   0  -2  17 818.133 27.8011   2
   0  -2 -17 824.039 28.3892   2
   0  -2 -18 663.449 24.6873   2
   0  -2  18 685.096 24.1322   2
   0   2  18 720.573 40.8193   3
   0  -2 -19 1908.23 68.5851   5
   0  -2  19 1890.97 48.2525   2
   0  -2 -19 1788.91 48.6278   2
   0   2  19 1907.34 69.5184   3
   0  -2  19 1802.55 73.1108   5
   0  -2 -20 1360.13 60.6211   5
   0  -2  20 1379.04 63.4020   5
   0   2  20 1332.29 58.3818   3
   0  -2  20 1277.52 34.9751   2
   0  -2 -20 1249.35 35.0650   2
   0  -2 -21 1101.42 62.0023   5
   0  -2  21 1129.88 59.1979   5
   0   2  21 1140.44 56.1110   3
   0  -2  22 787.667 50.7268   5
   0   2  22 635.208 47.2751   3
   0  -2  23 8020.91 196.399   5
   0   2  23 6872.90 199.617   3
   0  -2  24 816.535 48.8755   5
   0   2  24 776.239 52.1645   3
   0  -2  25 418.891 41.3527   5
   0   2  25 338.010 45.6814   3
   0   2  26 169.066 41.6543   3
   0  -2  26 82.4875 35.5885   5
   0   2  27 257.844 44.0486   3
   0  -2  27 165.484 37.2542   5
   0   2  28 757.787 56.3511   3
   0  -2  28 568.416 46.7177   5
   0   2  29 6016.02 169.858   3
   0  -2  29 5554.71 156.157   5
   0   2  30 230.188 48.9242   3
   0  -2  30 117.686 40.4732   5
   0   2  31 7584.12 204.589   3
   0  -2  31 7021.34 190.143   5
   0   2  32 346.524 54.2382   3
   0  -2  32 275.288 45.6053   5
   0   2  33 604.403 59.8894   3
   0  -2  33 491.318 51.4555   5
   0  -2 -34 28.7552 41.4307   1
   0   2  34 68.7393 54.3000   3
   0  -2  34 146.238 50.0232   5
   0   2  35 1149.72 73.5260   3
   0  -2 -35 985.246 70.9761   1
   0  -2  35 1081.53 65.2965   5
   0   2  36 98.6773 57.4141   3
   0  -2  36 143.273 52.1485   5
   0  -2  37 4686.31 142.981   5
   0   3   0 8.84856 14.5228   2
   0  -3   0 1.42209 14.1843   4
   0  -3  -1 7.94290 12.6166   4
   0  -3   1-1.41691 13.8240   4
   0   3   1 14.4706 15.3500   2
   0   3  -1-7.21620 14.1279   2
   0  -3  -2 9.79889 13.0054   4
   0  -3  -2 1.44044 16.0398   2
   0  -3   2-0.48160 14.3900   4
   0   3  -2 3.99876 13.4027   2
   0   3  -3 3.18206 13.6041   2
   0  -3  -3 0.71718 16.3412   2
   0  -3  -3-1.39932 12.6842   4
   0  -3   3 3.92746 14.9726   4
   0   3   3 5.64439 4.71318   1
   0  -3  -4-5.26731 13.3017   4
   0  -3  -4-5.69304 16.6904   2
   0  -3   4 25.0925 16.0402   4
   0   3   4-2.34791 10.7788   4
   0  -3  -5 4.94047 16.0613   2
   0  -3   5 1.36589 16.6069   2
   0  -3  -5-6.43808 13.2421   4
   0  -3  -6 6.31008 16.9561   2
   0  -3   6-4.70991 16.3795   2
   0  -3  -6 10.6111 13.5599   4
   0  -3  -7-0.69393 16.9293   2
   0  -3   7 7.97799 16.3417   2
   0  -3  -7-1.02106 13.5400   4
   0  -3   8 3.94163 16.2506   2
   0  -3  -8 3.40879 17.1637   2
   0  -3  -8-3.12861 14.0428   4
   0  -3  -9-15.8859 17.7966   2
   0  -3   9-15.5060 17.9347   2
   0  -3  -9-9.59198 14.4050   4
   0  -3 -10-9.61171 17.6973   2
   0  -3  10-17.4898 18.2290   2
   0   3  10-5.24615 17.2495   3
   0  -3 -11 5.16762 5.87413   1
   0  -3 -11 11.2315 18.3728   2
   0  -3  11-4.87994 17.7194   2
   0   3  11 1.33356 17.8453   3
   0  -3 -12-9.67104 17.7578   2
   0  -3  12 1.18715 18.0775   2
   0  -3 -12 13.5103 19.2561   5
   0  -3 -12 0.58490 7.70625   1
   0   3  12-2.74511 18.3006   3
   0  -3 -13 7.48710 20.5321   5
   0   3  13-19.9141 19.9717   3
   0  -3 -13-10.5202 17.7399   2
   0  -3  13-20.1305 18.6040   2
   0   3  14 3.67846 20.3170   3
   0  -3  14-1.11665 18.5082   2
   0  -3 -14-12.9380 18.8755   2
   0  -3 -15-15.1633 18.3784   2
   0  -3  15-3.23061 17.7965   2
   0   3  15 10.0193 20.9764   3
   0  -3  16 0.51865 17.5225   2
   0  -3 -16 3.18274 17.6975   2
   0   3  16 15.4963 23.0501   3
   0  -3 -17-5.55978 17.9588   2
   0  -3  17-7.94848 17.3515   2
   0   3  17 22.6669 25.6317   3
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   8   4  20 751.716 56.1074   2
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   8   4  25 37.7664 42.3979   2
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  14  -1  18 212.191 55.6574   2
  14   1 -18 213.461 59.3322   2
  14   1  18 201.326 59.9865   2
 -14  -1  18 279.797 53.6820   5
 -14   1  19 60.8630 58.0328   5
  14  -1 -19 100.589 53.9204   2
  14  -1  19 55.7250 52.7895   2
  14   1 -19 63.8155 58.6343   2
  14   1  19-9.82562 60.0487   2
 -14  -1  19 145.124 52.1000   5
 -14   1  20 420.999 62.6142   5
 -14  -1  20 375.622 56.3506   5
  14  -1 -20 332.690 58.5715   2
  14  -1  20 304.575 58.9786   2
  14   1 -20 259.861 65.5696   2
  14   1  20 267.189 63.8609   2
 -14   1  21 75.3580 57.7425   5
  14  -1 -21 110.637 56.0064   2
  14  -1  21 131.762 56.9859   2
  14   1 -21 17.5415 56.5779   2
  14   1  21 42.9910 60.0513   2
 -14  -1  21 128.305 50.9698   5
 -14   1  22 271.181 62.2227   5
  14  -1  22 222.204 61.5217   2
  14   1  22 214.656 62.9157   2
  14   1  23-12.3665 60.3849   2
  14  -1  23 124.807 57.0267   2
  14   2   0 1450.02 99.6413   2
  14   2  -1 76.4100 67.6233   2
  14   2   1 57.4761 66.8360   2
  14   2  -2 1042.73 90.4217   2
  14   2  -3 1237.90 95.2084   2
  14   2  -4 1218.41 94.3800   2
  14   2  -5 546.945 78.1401   2
  14   2   5 480.101 75.8061   2
  14   2  -6 1203.67 90.5269   2
  14   2   6 1249.42 92.9663   2
  14   2  -7 69.0700 65.0246   2
  14   2   7 31.2539 65.2027   2
  14   2  -8 1002.58 83.1165   2
  14   2   8 927.230 83.1462   2
  14   2  -9-7.93174 61.0676   2
  14   2   9 115.845 67.4140   2
  14   2 -10 584.999 73.5256   2
  14   2  10 658.169 77.1262   2
  14   2 -11 679.420 76.4739   2
  14   2  11 714.204 76.8267   2
  14   2 -12 1056.35 82.3529   2
  14   2  12 1123.54 84.9079   2
 -14  -2  13-96.7163 68.7568   5
  14   2 -13 7.28362 59.2560   2
  14   2  13 68.4773 61.3703   2
 -14   2  13 66.8764 46.2749   5
  14   2 -14 486.642 69.7029   2
  14   2  14 477.610 70.2244   2
 -14   2  14 574.066 58.6299   5
 -14  -2  15-41.9239 68.8989   5
  14   2 -15 129.077 60.3003   2
  14   2  15 179.430 61.7052   2
 -14   2  15 55.0812 53.7473   5
 -14  -2  16 90.3206 66.3914   5
  14   2 -16 273.060 66.9752   2
  14   2  16 218.536 63.9408   2
 -14   2  16 181.275 58.9193   5
 -14  -2  17-73.5565 64.8630   5
  14   2 -17 8.64170 60.2828   2
  14   2  17-57.2573 60.3891   2
 -14   2  17-85.3411 63.6717   5
 -14  -2  18 323.383 66.8871   5
  14   2 -18 394.599 67.6830   2
  14   2  18 377.918 67.0438   2
 -14   2  18 143.191 65.1260   5
 -14  -2  19 104.278 60.9571   5
  14   2 -19 150.477 63.7326   2
  14   2  19 110.551 61.3399   2
 -14   2  19-21.2785 69.7816   5
 -14  -2  20 193.856 62.1484   5
 -14   2  20 1.44384 71.4746   5
  14   2 -20 174.677 62.7475   2
  14   2  20 153.177 60.9072   2
  14   2 -21 122.616 60.5983   2
  14   2  21 138.785 60.9414   2
 -14   2  22-39.7350 73.5955   5
  14   3   0 260.601 78.0158   2
  14   3  -1-29.1753 74.6583   2
  14   3   1-34.9785 74.6836   2
  14   3  -2-28.6735 73.1945   2
  14   3  -3-66.2832 72.8145   2
  14   3  -4 343.305 80.1431   2
  14   3  -5 129.670 71.9802   2
  14   3   5 43.2154 72.2150   2
  14   3  -6 2.33364 71.8596   2
  14   3   6 52.1407 71.6285   2
  14   3  -7-27.1655 69.7084   2
  14   3   7-19.3237 71.0183   2
  14   3  -8 140.581 70.0675   2
  14   3   8 166.398 71.9501   2
  14   3  -9-23.4308 65.5903   2
  14   3   9-11.3603 69.7244   2
  14   3 -10-8.23115 65.0208   2
  14   3  10-15.3013 69.5575   2
  14   3 -11 39.9992 63.3590   2
  14   3  11 14.7964 65.7936   2
  14   3 -12 48.8018 63.0867   2
  14   3  12 128.983 66.4481   2
  14   3 -13 55.6118 62.3273   2
  14   3  13-29.8386 64.1793   2
  14   3 -14 158.577 63.8260   2
  14   3  14 135.930 63.5041   2
  14   3 -15 90.2668 62.1567   2
  14   3  15 104.617 62.1607   2
  14   3 -16 256.922 66.0789   2
  14   3  16 208.069 63.4285   2
  14   3 -17 158.676 65.0436   2
  14   3  17 72.4395 60.7874   2
  14   3 -18 302.417 69.2331   2
  14   4   0 3260.38 151.241   2
  14   4  -1 121.955 75.7059   2
  14   4   1 184.025 76.8897   2
  14   4  -2 621.020 88.3629   2
  14   4  -3 63.2404 74.3902   2
  14   4  -4 624.488 86.1840   2
  14   4  -5 99.2181 74.6477   2
  14   4   5 88.0297 72.3165   2
  14   4  -6 106.386 72.0942   2
  14   4   6 131.759 75.9776   2
  14   4  -7 177.773 76.2237   2
  14   4   7 52.5928 74.6589   2
  14   4   8 2493.80 130.915   2
  14   4  -8 2703.74 128.923   2
  14   4  -9 140.115 71.2369   2
  14   4   9 46.3484 71.2134   2
  14   4 -10 968.171 87.1230   2
  14   4  10 979.089 89.0383   2
  14   4 -11 55.9703 66.1623   2
  15   0   0 16.2931 65.4629   2
  15   0  -1 140.626 69.0468   2
  15   0   1 132.693 68.4594   2
  15   0  -2 184.214 69.4789   2
  15   0  -3 62.5547 65.9430   2
  15   0  -4 63.1245 65.4268   2
  15   0  -5 102.089 66.1698   2
  15   0   5 152.658 67.2988   2
  15   0  -6 143.923 67.6195   2
  15   0   6 125.778 65.5600   2
  15   0  -7 72.1478 63.4463   2
  15   0   7 134.397 65.1386   2
  15   0  -8 317.078 66.4725   2
  15   0   8 191.362 66.6054   2
  15   0  -9 11.2603 59.1616   2
  15   0   9 118.361 62.1855   2
  15   0 -10 628.084 71.7128   2
  15   0  10 630.055 74.0797   2
 -15   0  10 602.210 60.5774   5
 -15   0  11 23.1656 52.9089   5
  15   0 -11 90.7831 59.4998   2
  15   0  11 40.9977 59.3842   2
 -15   0  12 122.681 54.6609   5
  15   0 -12 151.996 62.0595   2
  15   0  12 54.6673 58.7312   2
 -15   0  13 89.8648 54.7709   5
  15   0 -13 15.7028 57.5034   2
  15   0  13-1.80138 60.7608   2
 -15   0  14 53.0677 54.3863   5
  15   0 -14 48.2000 58.7847   2
  15   0  14 21.3763 58.6409   2
 -15   0  15 108.361 55.1800   5
  15   0 -15 123.180 60.7818   2
  15   0  15 50.7227 59.8894   2
 -15   0  16 382.881 59.1068   5
 -15   0  17 146.640 55.6830   5
 -15   0  18 695.552 63.7165   5
 -15   0  19 126.951 55.5526   5
 -15   0  20 196.166 57.1113   5
  15   1   0 136.139 71.3590   2
  15   1  -1 134.704 71.1151   2
  15   1   1 170.894 71.8039   2
  15   1  -2 67.5771 69.8010   2
  15   1  -3 129.675 70.4031   2
  15   1  -4 92.2392 70.8417   2
  15   1  -5 81.0151 70.0774   2
  15   1   5 174.181 70.2606   2
 -15  -1   5 53.4709 61.0715   5
  15   1  -6 538.666 80.6772   2
  15   1   6 430.494 78.2589   2
 -15  -1   6 459.801 65.6541   5
  15   1  -7 42.6661 66.8739   2
  15   1   7 85.4112 70.2238   2
 -15  -1   7 155.605 62.1205   5
  15   1  -8 257.679 71.3150   2
  15   1   8 243.676 71.5099   2
 -15  -1   8 232.929 61.1039   5
  15   1  -9 219.598 69.5648   2
  15   1   9 214.758 69.8477   2
 -15  -1   9 233.678 60.8560   5
  15   1 -10 101.059 64.8276   2
  15   1  10 69.0371 66.9817   2
 -15  -1  10 105.374 58.7667   5
  15   1 -11 92.1552 65.1943   2
  15   1  11 66.7188 65.7104   2
 -15  -1  11 138.673 57.7274   5
  15   1 -12 54.1677 63.6128   2
  15   1  12 125.367 65.4736   2
 -15  -1  12 143.544 55.1292   5
  15  -1 -13 171.977 60.2606   2
  15  -1  13 248.273 62.8152   2
 -15  -1  13 248.979 57.2440   5
  15   1 -13 205.843 64.6112   2
  15   1  13 108.493 65.8530   2
  15  -1 -14 581.833 69.8503   2
  15  -1  14 734.891 71.5854   2
  15   1  14 800.353 77.6462   2
  15   1 -14 580.424 73.8633   2
 -15  -1  14 794.488 64.1343   5
 -15  -1  15 95.5102 53.5029   5
 -15  -1  16 674.587 62.3556   5
 -15  -1  17 374.865 57.4653   5
 -15  -1  18 335.427 57.4597   5
 -15  -1  19 214.767 55.2356   5
  15   2   0 2.62171 73.7337   2
  15   2  -1 36.2795 74.9422   2
  15   2   1 89.2514 76.3814   2
  15   2  -2 58.6408 74.2983   2
  15   2  -3-9.99125 71.9454   2
  15   2  -4 12.1967 71.5585   2
  15   2  -5 279.912 78.5568   2
  15   2   5 167.376 75.9232   2
  15   2  -6 50.9707 70.8078   2
  15   2   6 2.44355 72.7492   2
  15   2  -7 204.939 73.0840   2
  15   2   7 227.376 76.1650   2
  15   2  -8 51.3443 72.2048   2
  15   2   8 18.9919 73.4014   2
 -15  -2   9-78.3858 69.7429   5
  15   2  -9 37.0152 71.4568   2
  15   2   9-16.2078 71.3459   2
 -15  -2  10-131.327 71.3572   5
  15   2 -10 83.7762 69.5121   2
  15   2  10-20.2732 69.4585   2
 -15  -2  11-83.2595 71.0432   5
  15   2 -11 34.4984 67.4347   2
  15   2  11-75.0778 69.2133   2
 -15  -2  12-122.173 70.3092   5
 -15  -2  13 268.914 67.7656   5
 -15  -2  14-49.5261 65.0183   5
 -15  -2  15 141.518 61.6861   5
 -15  -2  16 53.4561 59.6087   5
 -15  -2  17 21.9274 59.0850   5
 -15  -3  15-181.837 81.6983   5
   0   0   0    0.00    0.00   0
TITL data_T31 in Pbca
REM Pbca (#61, found as Pcab in ba-c setting)
CELL 0.71073  11.173517   7.122212  26.187493  90.0000  90.0000  90.0000
ZERR    8.00   0.000441   0.000244   0.000800   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM  x+1/2,-y+1/2,-z
SFAC C H N Se Br I
UNIT 64.00 32.00 24.00 8.00 8.00 8.00
REM  CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
SIZE 0.02 0.09 0.27
TREF
HKLF 4
END
;
_shelx_hkl_checksum              14833
_shelx_res_file
;
    data_T3.res created by SHELXL-2014/7
TITL data_T3_a.res in Pbca
REM Old TITL data_T3 in Pbca
REM SHELXT solution in Pbca: R1 0.151, Rweak 0.004, Alpha 0.018
REM <I/s> 0.703 for 345 systematic absences, Orientation as input
REM Formula found by SHELXT: C2 N8 Se Br12
CELL 0.71073 11.1735 7.1222 26.1875 90 90 90
ZERR 8 0.0004 0.0002 0.0008 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Br I N Se
UNIT 64 32 8 8 16 8
L.S. 24
PLAN  2
SIZE 0.06 0.1 0.3
TEMP -173.15(10)
CONF
MORE -1
BOND $H
fmap 2
acta
SHEL 100 0.81
REM <olex2.extras>
REM <HklSrc "%.\\data_T31.hkl">
REM </olex2.extras>
WGHT    0.030000   10.002200
FVAR       0.44325
C1    1    0.673021    0.613946    0.590689    11.00000    0.02075    0.00859 =
         0.01543   -0.00317    0.00063    0.00037
C2    1    0.557796    0.587602    0.610222    11.00000    0.02367    0.02036 =
         0.01468   -0.00517    0.00175   -0.00142
AFIX  43
H2    2    0.490192    0.614093    0.589435    11.00000   -1.20000
AFIX   0
C3    1    0.541352    0.523004    0.659780    11.00000    0.03225    0.01713 =
         0.01838   -0.00533    0.00900   -0.00529
AFIX  43
H3    2    0.462979    0.504479    0.672910    11.00000   -1.20000
AFIX   0
C4    1    0.640777    0.485870    0.689866    11.00000    0.03699    0.01262 =
         0.00897   -0.00169    0.00352   -0.00288
C5    1    0.755691    0.511161    0.671153    11.00000    0.03205    0.01366 =
         0.01809   -0.00554   -0.00640    0.00220
AFIX  43
H5    2    0.822716    0.484673    0.692278    11.00000   -1.20000
AFIX   0
C6    1    0.773118    0.575091    0.621626    11.00000    0.02094    0.01314 =
         0.01862   -0.00132   -0.00125    0.00071
AFIX  43
H6    2    0.851807    0.592465    0.608725    11.00000   -1.20000
AFIX   0
C7    1    0.691369    0.681381    0.538529    11.00000    0.00997    0.01004 =
         0.01668   -0.00649   -0.00187    0.00100
N8    5    0.797363    0.705344    0.519570    11.00000    0.02180    0.01848 =
         0.01108   -0.00067   -0.00029   -0.00098
N9    5    0.800633    0.768321    0.469417    11.00000    0.02231    0.01890 =
         0.01398   -0.00065    0.00177   -0.00213
C10   1    0.695660    0.792699    0.450600    11.00000    0.02142    0.01241 =
         0.01161   -0.00178   -0.00260   -0.00136
SE11  6    0.566636    0.742661    0.493406    11.00000    0.00988    0.01960 =
         0.01812    0.00323   -0.00108   -0.00013
BR12  3    0.674706    0.873532    0.383161    11.00000    0.02716    0.02143 =
         0.01529    0.00333   -0.00289   -0.00239
I13   4    0.616373    0.384086    0.764068    11.00000    0.05528    0.02431 =
         0.01430    0.00152    0.00484   -0.00140
HKLF 4
REM  data_T3_a.res in Pbca
REM R1 =  0.0296 for    1815 Fo > 4sig(Fo)  and  0.0362 for all    2055 data
REM    118 parameters refined using      0 restraints
END
WGHT      0.0300     10.0019
REM Highest difference peak  2.003,  deepest hole -1.013,  1-sigma level  0.142
Q1    1   0.6974  0.3647  0.7654  11.00000  0.05    2.00
Q2    1   0.5534  0.3237  0.7427  11.00000  0.05    0.97
;
_shelx_res_checksum              16368
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C C1 0.6730(4) 0.6139(6) 0.59069(17) 0.0149(9) Uani d 1 . .
C C2 0.5578(4) 0.5876(7) 0.61022(17) 0.0196(10) Uani d 1 . .
H H2 0.4902 0.6141 0.5894 0.023 Uiso calc 1 . .
C C3 0.5414(5) 0.5230(7) 0.65978(18) 0.0226(10) Uani d 1 . .
H H3 0.4630 0.5045 0.6729 0.027 Uiso calc 1 . .
C C4 0.6408(5) 0.4859(6) 0.68987(16) 0.0195(10) Uani d 1 . .
C C5 0.7557(5) 0.5112(6) 0.67115(17) 0.0213(10) Uani d 1 . .
H H5 0.8227 0.4847 0.6923 0.026 Uiso calc 1 . .
C C6 0.7731(4) 0.5751(6) 0.62163(17) 0.0176(10) Uani d 1 . .
H H6 0.8518 0.5925 0.6087 0.021 Uiso calc 1 . .
C C7 0.6914(4) 0.6814(6) 0.53853(16) 0.0122(9) Uani d 1 . .
N N8 0.7974(3) 0.7053(5) 0.51957(14) 0.0171(8) Uani d 1 . .
N N9 0.8006(3) 0.7683(5) 0.46942(14) 0.0184(8) Uani d 1 . .
C C10 0.6957(4) 0.7927(6) 0.45060(17) 0.0151(9) Uani d 1 . .
Se Se11 0.56664(4) 0.74266(7) 0.49341(2) 0.01587(12) Uani d 1 . .
Br Br12 0.67471(4) 0.87353(7) 0.38316(2) 0.02129(13) Uani d 1 . .
I I13 0.61637(4) 0.38409(5) 0.76407(2) 0.03129(12) Uani d 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
C1 0.021(2) 0.009(2) 0.015(2) 0.0004(18) 0.0006(17) -0.0032(17)
C2 0.024(2) 0.020(2) 0.015(2) -0.001(2) 0.0017(18) -0.0052(18)
C3 0.032(3) 0.017(2) 0.018(2) -0.005(2) 0.0090(19) -0.005(2)
C4 0.037(3) 0.013(2) 0.009(2) -0.003(2) 0.0035(18) -0.0017(18)
C5 0.032(3) 0.014(2) 0.018(2) 0.002(2) -0.006(2) -0.006(2)
C6 0.021(2) 0.013(2) 0.019(2) 0.0007(19) -0.0012(18) -0.0013(19)
C7 0.010(2) 0.010(2) 0.017(2) 0.0010(16) -0.0019(16) -0.0065(18)
N8 0.022(2) 0.018(2) 0.0111(18) -0.0010(16) -0.0003(15) -0.0007(15)
N9 0.022(2) 0.019(2) 0.0140(18) -0.0021(17) 0.0018(15) -0.0007(16)
C10 0.021(2) 0.012(2) 0.012(2) -0.0014(18) -0.0026(17) -0.0018(17)
Se11 0.0099(2) 0.0196(2) 0.0181(2) -0.00013(18) -0.00108(16) 0.00323(18)
Br12 0.0272(3) 0.0214(3) 0.0153(2) -0.0024(2) -0.00289(17) 0.00333(19)
I13 0.0553(3) 0.0243(2) 0.01430(18) -0.00140(16) 0.00484(14) 0.00152(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
C2 C1 C6 . . 119.6(4) ?
C2 C1 C7 . . 121.0(4) ?
C6 C1 C7 . . 119.4(4) ?
C1 C2 H2 . . 119.7 ?
C3 C2 C1 . . 120.5(5) ?
C3 C2 H2 . . 119.7 ?
C2 C3 H3 . . 120.4 ?
C4 C3 C2 . . 119.2(5) ?
C4 C3 H3 . . 120.4 ?
C3 C4 I13 . . 119.3(3) ?
C5 C4 C3 . . 121.1(4) ?
C5 C4 I13 . . 119.6(4) ?
C4 C5 H5 . . 119.9 ?
C4 C5 C6 . . 120.2(4) ?
C6 C5 H5 . . 119.9 ?
C1 C6 H6 . . 120.3 ?
C5 C6 C1 . . 119.4(4) ?
C5 C6 H6 . . 120.3 ?
C1 C7 Se11 . . 124.0(3) ?
N8 C7 C1 . . 122.0(4) ?
N8 C7 Se11 . . 114.0(3) ?
C7 N8 N9 . . 115.4(4) ?
C10 N9 N8 . . 112.5(4) ?
N9 C10 Se11 . . 116.8(3) ?
N9 C10 Br12 . . 121.2(3) ?
Se11 C10 Br12 . . 122.0(2) ?
C10 Se11 C7 . . 81.29(19) ?
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
C1 C2 . 1.398(7) ?
C1 C6 . 1.408(6) ?
C1 C7 . 1.462(6) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.389(7) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.387(7) ?
C4 C5 . 1.386(7) ?
C4 I13 . 2.092(4) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.388(6) ?
C6 H6 . 0.9500 ?
C7 N8 . 1.295(6) ?
C7 Se11 . 1.879(4) ?
N8 N9 . 1.388(5) ?
N9 C10 . 1.284(6) ?
C10 Se11 . 1.861(5) ?
C10 Br12 . 1.872(4) ?
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
C1 C2 C3 C4 . . . . 0.4(7) ?
C1 C7 N8 N9 . . . . 179.4(4) ?
C1 C7 Se11 C10 . . . . -179.4(4) ?
C2 C1 C6 C5 . . . . 0.0(7) ?
C2 C1 C7 N8 . . . . -179.5(4) ?
C2 C1 C7 Se11 . . . . 1.1(6) ?
C2 C3 C4 C5 . . . . -0.4(7) ?
C2 C3 C4 I13 . . . . -178.9(3) ?
C3 C4 C5 C6 . . . . 0.2(7) ?
C4 C5 C6 C1 . . . . 0.0(7) ?
C6 C1 C2 C3 . . . . -0.2(7) ?
C6 C1 C7 N8 . . . . 0.6(6) ?
C6 C1 C7 Se11 . . . . -178.9(3) ?
C7 C1 C2 C3 . . . . 179.8(4) ?
C7 C1 C6 C5 . . . . 180.0(4) ?
C7 N8 N9 C10 . . . . 0.3(6) ?
N8 C7 Se11 C10 . . . . 1.1(3) ?
N8 N9 C10 Se11 . . . . 0.7(5) ?
N8 N9 C10 Br12 . . . . -179.0(3) ?
N9 C10 Se11 C7 . . . . -1.0(4) ?
Se11 C7 N8 N9 . . . . -1.1(5) ?
Br12 C10 Se11 C7 . . . . 178.7(3) ?
I13 C4 C5 C6 . . . . 178.7(3) ?

_cod_database_fobs_code 2022697