#------------------------------------------------------------------------------
#$Date: 2022-07-27 03:07:38 +0100 (Wed, 27 Jul 2022) $
#$Revision: 276957 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244133.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_2244133
loop_
_publ_author_name
'Naghiyev, Farid N.'
'Khrustalev, Victor N.'
'Venskovsky, Nikolai U.'
'Tereshina, Tatiana A.'
'Khalilov, Ali N.'
'Akkurt, Mehmet'
'Bhattarai, Ajaya'
'Mamedov, \.Ibrahim G.'
_publ_section_title
;
Crystal structures and Hirshfeld surface analyses of
2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
hemihydrate and
1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile
;
_journal_coeditor_code TX2055
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989022007356
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac '2C18 H14 Br N3 O, H2 O'
_chemical_formula_moiety '2(C18 H14 Br N3 O), H2 O'
_chemical_formula_sum 'C36 H30 Br2 N6 O3'
_chemical_formula_weight 754.48
_chemical_name_systematic
'2-Amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile hemihydrate'
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 118.170(12)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 27.539(3)
_cell_length_b 6.3430(6)
_cell_length_c 21.3540(19)
_cell_measurement_reflns_used 1000
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 24.0
_cell_measurement_theta_min 1.8
_cell_volume 3288.3(7)
_computing_cell_refinement
;
iMosflm (Battye et al., 2011)
;
_computing_data_collection
;
Marccd (Doyle, 2011)
;
_computing_data_reduction
;
iMosflm (Battye et al., 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type 'Rayonix SX-165 CCD'
_diffrn_measurement_method '/f scan'
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.74500
_diffrn_reflns_av_R_equivalents 0.0249
_diffrn_reflns_av_unetI/netI 0.0163
_diffrn_reflns_limit_h_max 38
_diffrn_reflns_limit_h_min -38
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 29
_diffrn_reflns_limit_l_min -29
_diffrn_reflns_number 28485
_diffrn_reflns_theta_full 26.551
_diffrn_reflns_theta_max 31.009
_diffrn_reflns_theta_min 1.759
_exptl_absorpt_coefficient_mu 2.826
_exptl_absorpt_correction_T_max 0.851
_exptl_absorpt_correction_T_min 0.742
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SCALA; Evans, 2006)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.524
_exptl_crystal_description prism
_exptl_crystal_F_000 1528
_exptl_crystal_size_max 0.100
_exptl_crystal_size_mid 0.070
_exptl_crystal_size_min 0.050
_refine_diff_density_max 0.447
_refine_diff_density_min -0.428
_refine_ls_extinction_coef 0.0066(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.058
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 233
_refine_ls_number_reflns 4492
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.058
_refine_ls_R_factor_all 0.0350
_refine_ls_R_factor_gt 0.0307
_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^)+(0.0485P)^2^+2.5862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0824
_refine_ls_wR_factor_ref 0.0855
_reflns_number_gt 4047
_reflns_number_total 4492
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2055sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 3288.2(6)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2244133
_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 0.765
_shelx_estimated_absorpt_t_max 0.872
_shelx_hkl_file
;
0 0 -1 3.38 0.82
0 0 -1 2.13 0.85
0 0 -1 3.30 0.80
0 0 3 2.68 2.71
0 0 3 2.11 2.63
0 0 -3 1.42 2.60
0 0 3 5.41 2.50
0 0 -3 3.52 2.26
0 0 4 1899.00 39.65
0 0 5 4.33 3.60
0 0 5 5.57 3.36
0 0 -5 -0.02 3.09
0 0 5 9.30 3.55
0 0 -5 4.24 2.97
0 0 6 1.70 3.42
0 0 6 5.38 3.44
0 0 -6 3.62 3.54
0 0 6 3.99 3.22
0 0 -6 4.54 3.18
0 0 7 -1.22 3.58
0 0 7 -2.84 3.27
0 0 -7 1.66 3.57
0 0 7 1.00 3.17
0 0 -7 -1.65 3.18
0 0 8 719.00 16.87
0 0 8 726.10 17.16
0 0 -8 732.10 17.17
0 0 8 744.20 21.11
0 0 -8 736.50 20.68
0 0 9 4.55 3.61
0 0 9 3.17 3.46
0 0 -9 -1.25 3.50
0 0 9 1.01 3.06
0 0 -9 4.58 3.26
0 0 10 7086.00 144.40
0 0 10 7244.00 147.10
0 0 11 -3.82 4.03
0 0 11 -0.52 3.61
0 0 11 -3.82 3.33
0 0 -11 3.11 3.56
0 0 12 3442.00 71.52
0 0 12 3423.00 71.23
0 0 12 3398.00 90.37
0 0 -12 3331.00 88.64
0 0 13 -4.18 3.94
0 0 13 -1.02 3.71
0 0 13 2.63 3.51
0 0 -13 1.07 3.72
0 0 14 1540.00 33.98
0 0 14 1569.00 34.65
0 0 14 1547.00 42.54
0 0 -14 1507.00 41.42
0 0 15 0.42 4.43
0 0 15 -1.31 4.02
0 0 -15 -1.34 4.50
0 0 16 1258.00 28.89
0 0 16 1247.00 28.27
0 0 -16 1214.00 34.21
0 0 17 2.42 4.61
0 0 17 -4.37 4.58
0 0 -17 3.70 4.04
0 0 18 86.46 6.46
0 0 18 82.37 5.98
0 0 -18 89.17 5.77
0 0 19 2.20 4.62
0 0 19 3.10 4.58
0 0 -19 3.01 4.62
0 0 20 617.60 16.26
0 0 20 616.70 16.21
0 0 -20 630.30 19.12
0 0 21 -4.24 4.67
0 0 21 1.01 4.43
0 0 -21 1.15 5.02
0 0 22 315.60 10.67
0 0 22 296.90 9.96
0 0 -22 299.40 10.67
0 0 23 0.65 4.72
0 0 23 6.95 4.59
0 0 -23 4.51 4.86
0 0 24 339.20 10.90
0 0 24 349.90 11.02
0 0 -24 340.40 11.85
0 0 25 0.64 4.88
0 0 25 3.44 4.95
0 0 -25 -2.07 4.89
0 0 -26 489.00 16.12
-2 0 26 119.10 6.84
-2 0 26 110.40 6.51
2 0 -26 114.80 6.84
-2 0 25 5.27 4.89
-2 0 25 -1.38 4.86
2 0 -25 6.47 4.80
-2 0 24 1289.00 29.19
-2 0 24 1293.00 29.18
2 0 -24 1299.00 36.16
-2 0 23 -0.10 4.77
-2 0 23 0.46 5.06
2 0 -23 -4.30 4.75
-2 0 22 66.32 6.20
-2 0 22 77.61 6.57
2 0 -22 77.31 5.66
-2 0 21 7.06 4.69
-2 0 21 6.64 5.09
2 0 -21 -8.76 4.95
-2 0 20 257.90 9.45
-2 0 20 265.90 9.66
2 0 -20 264.50 10.02
-2 0 19 5.45 4.60
-2 0 19 -0.29 4.51
2 0 -19 3.61 4.46
-2 0 18 1322.00 30.03
-2 0 18 1380.00 31.22
2 0 -18 1327.00 37.20
-2 0 18 1377.00 38.41
-2 0 17 -0.63 4.75
-2 0 17 5.50 5.08
2 0 -17 3.64 4.59
-2 0 17 4.15 4.60
-2 0 16 198.00 7.82
-2 0 16 210.60 8.28
2 0 -16 212.40 8.74
-2 0 16 213.50 8.77
-2 0 15 3.01 4.27
-2 0 15 5.15 4.27
2 0 -15 -2.33 4.11
-2 0 15 2.54 3.84
-2 0 14 5010.00 103.20
-2 0 14 4969.00 102.50
2 0 -14 4989.00 131.80
-2 0 14 5081.00 134.50
-2 0 13 1.07 4.00
-2 0 13 2.35 4.22
2 0 -13 -3.47 3.89
-2 0 13 6.52 3.71
-2 0 12 1008.00 23.39
-2 0 12 980.00 22.62
2 0 -12 1014.00 28.88
-2 0 12 1007.00 28.42
-2 0 11 -4.28 3.77
-2 0 11 -0.82 3.83
2 0 -11 1.97 3.39
-2 0 11 2.71 3.46
2 0 -10 168.90 6.39
-2 0 10 153.90 6.25
-2 0 10 176.30 6.93
2 0 -10 175.00 6.89
-2 0 10 181.40 7.26
2 0 -9 3.31 3.55
-2 0 9 -0.61 3.70
-2 0 9 -0.65 3.72
2 0 -9 -2.71 3.38
-2 0 9 -0.82 3.43
2 0 -8 3762.00 77.46
-2 0 8 3725.00 77.06
-2 0 8 3713.00 76.61
2 0 -8 3720.00 98.47
-2 0 8 3663.00 97.05
2 0 -7 -2.20 3.57
-2 0 7 -2.87 3.74
-2 0 7 1.49 3.56
2 0 -7 4.59 3.40
-2 0 7 -2.47 3.28
2 0 -5 -1.97 3.70
2 0 -5 -0.05 3.54
-2 0 5 -1.21 3.90
-2 0 5 2.29 3.64
2 0 -5 5.03 3.64
-2 0 5 2.49 3.30
2 0 -4 1378.00 29.28
2 0 -4 1327.00 28.32
-2 0 4 1338.00 28.52
-2 0 4 1340.00 28.61
2 0 -4 1370.00 36.94
-2 0 4 1358.00 36.55
2 0 -3 1.70 2.74
2 0 -3 0.84 2.39
-2 0 3 0.01 2.67
-2 0 3 0.14 2.56
2 0 -3 0.35 2.82
-2 0 3 2.32 2.69
2 0 -2 71.77 2.85
2 0 -2 73.39 2.84
-2 0 2 70.96 2.86
-2 0 2 73.50 2.71
2 0 -2 75.60 3.26
-2 0 2 70.23 3.14
2 0 -1 1.94 1.03
-2 0 1 1.97 1.00
2 0 -1 1.99 1.19
-2 0 1 1.44 1.21
-2 0 0 38.14 1.02
2 0 0 37.42 1.42
-2 0 0 41.75 1.53
2 0 1 0.90 1.01
-2 0 -1 1.55 1.11
2 0 3 -0.37 2.40
2 0 3 2.09 2.50
-2 0 -3 1.76 2.57
-2 0 -3 5.62 2.39
2 0 5 1.60 2.88
2 0 5 1.08 3.02
-2 0 -5 0.56 2.88
2 0 5 -0.64 2.60
-2 0 -5 2.56 2.77
2 0 7 0.76 2.89
2 0 7 4.89 3.38
-2 0 -7 -1.53 3.08
2 0 7 -0.26 2.64
-2 0 -7 2.07 2.70
2 0 9 4.23 3.24
2 0 9 6.95 3.61
-2 0 -9 4.55 3.42
2 0 9 8.48 2.90
-2 0 -9 8.69 3.34
2 0 10 2395.00 50.54
2 0 10 2529.00 53.07
-2 0 -10 2470.00 51.95
-2 0 -10 2478.00 66.31
2 0 11 1.75 3.43
2 0 11 6.00 3.65
-2 0 -11 -0.77 3.27
2 0 12 248.10 8.43
2 0 12 251.90 8.40
-2 0 -12 254.70 9.14
2 0 13 -2.41 3.99
2 0 13 -1.90 3.70
-2 0 -13 2.11 3.95
2 0 14 313.90 10.02
2 0 14 323.30 9.90
-2 0 -14 316.00 11.12
2 0 15 5.18 4.74
2 0 15 1.75 4.15
-2 0 -15 -0.44 3.80
2 0 16 789.20 19.46
2 0 16 774.70 19.29
-2 0 -16 781.40 22.37
2 0 17 5.14 4.66
2 0 17 5.70 4.74
-2 0 -17 -6.23 4.05
2 0 18 827.70 20.27
2 0 18 823.60 20.02
-2 0 -18 801.10 23.62
2 0 19 4.55 5.03
2 0 19 4.66 4.68
-2 0 -19 5.39 4.26
2 0 20 772.50 19.19
2 0 20 745.30 18.37
-2 0 -20 746.80 22.26
2 0 21 1.23 5.25
2 0 21 -0.50 4.71
-2 0 -21 9.64 4.82
2 0 22 204.10 8.40
2 0 22 194.70 7.80
-2 0 -22 186.70 8.34
2 0 23 2.36 5.03
2 0 23 3.08 4.95
-2 0 -23 2.50 4.76
2 0 24 9.43 5.06
2 0 24 3.57 5.11
-2 0 -24 3.75 4.95
2 0 25 0.32 5.37
2 0 25 16.08 6.01
-2 0 -25 -4.35 4.74
-4 0 27 -4.48 4.66
-4 0 27 2.06 5.01
4 0 -27 -5.95 4.74
-4 0 26 10.98 4.88
-4 0 26 12.71 4.62
4 0 -26 10.78 4.56
-4 0 25 3.81 4.84
-4 0 25 2.52 5.14
4 0 -25 0.04 4.69
-4 0 24 297.20 9.85
-4 0 24 307.40 10.51
4 0 -24 306.10 10.91
-4 0 23 -2.90 5.20
-4 0 23 -2.97 4.85
4 0 -23 7.95 4.86
-4 0 22 639.70 16.54
-4 0 22 653.70 17.00
4 0 -22 641.30 19.67
4 0 -21 3.06 4.24
-4 0 20 1365.00 30.75
-4 0 20 1370.00 30.92
4 0 -20 1375.00 38.44
-4 0 20 1354.00 37.87
-4 0 19 6.53 5.15
-4 0 19 -2.20 5.14
4 0 -19 0.14 5.11
-4 0 19 2.77 4.67
-4 0 18 950.40 22.51
-4 0 18 895.80 21.89
4 0 -18 927.20 26.67
-4 0 18 929.60 27.00
-4 0 17 -2.00 4.42
-4 0 17 0.52 4.39
4 0 -17 -3.35 4.08
-4 0 17 0.38 4.49
-4 0 16 5324.00 109.80
-4 0 16 5325.00 109.60
4 0 -16 5369.00 141.80
-4 0 16 5289.00 140.10
-4 0 15 -1.03 4.22
-4 0 15 8.27 4.40
4 0 -15 2.62 4.38
-4 0 15 -3.41 3.95
-4 0 14 343.90 10.31
-4 0 14 350.40 10.84
4 0 -14 351.20 12.04
-4 0 14 357.90 12.04
-4 0 13 2.68 3.93
-4 0 13 4.11 4.41
4 0 -13 6.12 4.23
-4 0 13 1.75 3.95
-4 0 12 2131.00 45.65
-4 0 12 2186.00 46.92
4 0 -12 2187.00 59.04
-4 0 12 2215.00 59.83
-4 0 11 -0.39 3.86
-4 0 11 2.57 4.12
4 0 -11 3.24 3.43
-4 0 11 1.94 3.83
-4 0 10 1380.00 30.30
-4 0 10 1396.00 30.92
4 0 -10 1416.00 39.01
-4 0 10 1493.00 40.92
4 0 -9 -1.49 2.89
-4 0 9 6.70 4.03
-4 0 9 -1.48 3.61
4 0 -9 1.99 3.77
-4 0 9 2.07 3.48
4 0 -8 7991.00 162.20
4 0 -7 -0.71 3.38
4 0 -7 0.55 3.88
-4 0 7 2.51 3.61
-4 0 7 -2.16 3.67
4 0 -7 7.15 4.11
-4 0 7 1.74 3.70
4 0 -6 2712.00 56.55
4 0 -6 2581.00 54.04
-4 0 6 2672.00 55.84
-4 0 6 2713.00 56.62
-4 0 6 2615.00 69.78
4 0 -5 -2.11 3.88
4 0 -5 -0.23 3.38
-4 0 5 1.75 3.24
-4 0 5 1.28 3.94
4 0 -5 6.28 4.39
-4 0 5 -1.02 4.09
4 0 -4 2866.00 59.01
-4 0 4 2812.00 57.97
4 0 -3 1.32 2.74
-4 0 3 1.81 2.84
-4 0 3 4.89 2.81
4 0 -3 4.06 3.13
-4 0 3 3.33 2.74
4 0 -2 1582.00 32.52
4 0 -1 -0.28 1.28
-4 0 1 1.40 1.36
4 0 -1 3.12 2.00
-4 0 1 2.50 1.87
4 0 1 -0.13 1.14
-4 0 -1 1.59 1.19
-4 0 -1 -1.26 1.48
4 0 3 4.88 2.12
4 0 3 1.56 2.38
-4 0 -3 1.53 2.14
-4 0 -3 1.33 1.99
4 0 5 1.63 2.68
4 0 5 2.38 2.26
-4 0 -5 0.80 2.48
-4 0 -5 -1.48 2.54
4 0 7 5.32 2.78
4 0 7 8.96 2.99
-4 0 -7 4.15 3.06
-4 0 -7 6.39 2.93
4 0 8 947.50 21.16
4 0 8 967.60 21.71
-4 0 -8 953.40 21.42
-4 0 -8 981.70 27.18
4 0 9 0.78 3.41
4 0 9 0.38 2.86
-4 0 -9 2.26 3.14
-4 0 -9 0.73 3.04
4 0 10 266.80 8.45
4 0 10 271.20 8.25
-4 0 -10 293.70 9.67
4 0 11 -1.65 3.36
4 0 11 2.91 3.54
-4 0 -11 -0.15 3.33
4 0 12 2362.00 49.97
4 0 12 2351.00 49.80
-4 0 -12 2277.00 61.46
4 0 13 -3.06 3.82
4 0 13 1.38 3.51
-4 0 -13 -0.88 3.35
4 0 14 1084.00 24.77
4 0 14 1046.00 24.39
-4 0 -14 1079.00 30.04
4 0 15 -3.69 4.84
4 0 15 0.54 4.39
-4 0 -15 5.37 3.82
4 0 16 1307.00 29.71
4 0 16 1356.00 30.45
-4 0 -16 1312.00 36.71
4 0 17 -4.06 4.74
4 0 17 3.08 4.77
-4 0 -17 -3.37 3.79
4 0 18 1383.00 30.94
4 0 18 1367.00 30.58
-4 0 -18 1400.00 38.94
4 0 19 -0.77 4.99
4 0 19 -5.07 4.46
-4 0 -19 -0.82 4.35
4 0 20 468.20 13.30
4 0 20 477.80 13.15
-4 0 -20 454.30 14.79
4 0 21 6.93 5.02
4 0 21 4.39 4.80
-4 0 -21 0.37 4.66
4 0 22 54.89 5.74
4 0 22 62.54 6.12
-4 0 -22 69.70 5.93
4 0 23 -4.90 5.15
4 0 23 2.32 4.79
-4 0 -23 -5.77 5.07
-4 0 -24 94.54 6.73
-6 0 27 -1.45 4.72
-6 0 27 0.89 4.57
6 0 -27 2.00 4.45
-6 0 26 96.17 6.05
-6 0 26 100.20 6.47
6 0 -26 92.00 5.98
-6 0 25 1.78 4.99
-6 0 25 1.41 4.86
6 0 -25 5.53 4.75
-6 0 24 678.60 17.13
-6 0 24 701.80 17.77
6 0 -24 690.90 20.71
-6 0 23 -0.64 4.73
-6 0 23 0.26 4.99
6 0 -23 2.21 3.83
-6 0 22 1623.00 35.89
-6 0 22 1551.00 34.48
6 0 -22 1625.00 44.90
-6 0 22 1618.00 44.80
-6 0 21 0.83 4.68
-6 0 21 4.73 4.72
6 0 -21 2.65 5.24
-6 0 21 -4.06 4.66
-6 0 20 165.50 7.79
-6 0 20 167.10 7.91
6 0 -20 173.60 8.19
-6 0 20 160.90 7.80
-6 0 19 -1.60 5.06
-6 0 19 -1.77 4.89
6 0 -19 -2.16 4.59
-6 0 19 3.93 4.89
-6 0 18 58.42 5.91
-6 0 18 57.20 5.53
6 0 -18 57.77 5.68
-6 0 18 58.38 6.02
-6 0 17 0.26 4.47
-6 0 17 4.15 4.64
6 0 -17 -4.61 4.88
-6 0 17 4.55 4.48
-6 0 16 96.59 5.79
-6 0 16 99.48 6.20
6 0 -16 111.40 6.89
-6 0 16 106.80 6.50
-6 0 15 5.38 4.45
-6 0 15 7.12 4.22
6 0 -15 -2.31 4.34
-6 0 15 0.34 4.05
-6 0 14 406.20 11.50
-6 0 14 406.90 11.85
6 0 -14 425.30 13.76
-6 0 14 417.70 13.56
-6 0 13 6.05 4.56
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-10 -4 -11 773.30 19.11
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10 4 12 150.60 6.52
-10 -4 -12 146.70 7.20
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12 4 -19 374.00 11.21
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12 4 -19 383.60 14.01
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12 4 -18 293.70 9.56
-12 -4 18 283.10 9.68
12 4 -18 277.80 10.77
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12 4 -15 94.08 5.96
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14 4 -19 387.30 11.25
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14 4 -16 82.38 6.03
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14 4 -15 52.09 5.43
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14 4 -15 65.85 6.02
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14 4 -14 361.30 11.20
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14 4 -13 12.48 4.83
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14 4 -12 1033.00 24.00
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14 4 -12 991.60 28.92
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14 4 -11 1701.00 37.13
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14 4 -11 1735.00 48.19
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14 4 -10 142.30 6.55
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14 4 -10 141.00 7.45
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14 4 -5 255.90 9.94
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14 4 9 -1.10 3.37
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14 4 10 19.94 3.80
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16 4 -19 9.44 5.78
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_shelx_res_file
;
TITL T252s in C2/c
shelx.res
created by SHELXL-2018/3 at 11:38:50 on 14-Jun-2022
CELL 0.74500 27.5387 6.3430 21.3540 90.000 118.170 90.000
ZERR 4.00 0.0025 0.0006 0.0019 0.000 0.012 0.000
LATT 7
SYMM - X, Y, 1/2 - Z
SFAC C H N O BR
DISP C 0.0026 0.0018 12.639
DISP H 0 0 0.6258
DISP N 0.0069 0.0036 21.8413
DISP O 0.0121 0.0067 36.524
DISP Br -0.5532 2.6290 11258.3748
UNIT 144 120 24 12 8
MERG 2
SADI C17 BR1 C17 BR1A
DFIX 0.82 0.01 O2 H2C
SIZE 0.050 0.070 0.100
EQIV $2 x, -y+2, z+1/2
HTAB N2 Br1_$2
HTAB N2 Br1A_$2
EQIV $3 -x+3/2, -y+5/2, -z+1
HTAB N2 N3_$3
EQIV $4 x, y-1, z
HTAB C5 N3_$4
EQIV $5 x, y+1, z
HTAB C8 O2_$5
EQIV $6 -x+3/2, -y+3/2, -z+1
HTAB C12 N3_$6
EQIV $7 -x+3/2, y-1/2, -z+1/2
HTAB C16 N3_$7
HTAB O2 O1
FMAP 2
PLAN 3
HTAB
ACTA
BOND $H
CONF
L.S. 13
TEMP -173.00
WGHT 0.048500 2.586200
EXTI 0.006558
FVAR 0.42119 0.59268
PART 1
BR1 5 0.580329 1.075424 0.041377 21.00000 0.03264 0.05358 =
0.02405 0.00986 0.01486 0.00611
PART 2
BR1A 5 0.583771 1.112069 0.045010 -21.00000 0.04858 0.08728 =
0.02976 0.02384 0.02624 0.03361
PART 0
O1 4 0.610897 0.376334 0.307153 11.00000 0.03011 0.02840 =
0.04462 -0.01422 0.01927 -0.00489
N1 3 0.637255 0.658180 0.380648 11.00000 0.02186 0.02174 =
0.02390 -0.00246 0.01093 -0.00075
N2 3 0.667840 0.929673 0.464008 11.00000 0.02744 0.02630 =
0.02659 -0.00582 0.01493 -0.00445
H2A 2 0.641023 0.904177 0.469889 11.00000 -1.20000
H2B 2 0.684349 1.044077 0.479686 11.00000 -1.20000
N3 3 0.789968 1.133304 0.473443 11.00000 0.02895 0.02554 =
0.02756 -0.00048 0.01335 -0.00203
C2 1 0.676322 0.815489 0.417038 11.00000 0.02383 0.02027 =
0.02047 0.00048 0.00896 0.00091
C3 1 0.719570 0.846745 0.403093 11.00000 0.02347 0.02213 =
0.02164 -0.00029 0.00961 -0.00017
C4 1 0.723700 0.725635 0.344902 11.00000 0.02200 0.02117 =
0.02388 -0.00038 0.01119 0.00140
AFIX 13
H4 2 0.763385 0.716345 0.356821 11.00000 -1.20000
AFIX 0
C5 1 0.702421 0.502260 0.345272 11.00000 0.02589 0.02001 =
0.02983 0.00044 0.01417 0.00311
AFIX 23
H5A 2 0.700533 0.422449 0.304338 11.00000 -1.20000
H5B 2 0.728708 0.428933 0.389238 11.00000 -1.20000
AFIX 0
C6 1 0.646446 0.504022 0.341267 11.00000 0.02587 0.02042 =
0.02785 -0.00155 0.01255 0.00087
C7 1 0.585489 0.651944 0.382579 11.00000 0.02079 0.02769 =
0.02543 -0.00546 0.01018 -0.00144
C8 1 0.546811 0.807559 0.347874 11.00000 0.02852 0.03744 =
0.03286 -0.00098 0.01219 0.00583
AFIX 43
H8 2 0.554201 0.918309 0.323626 11.00000 -1.20000
AFIX 0
C9 1 0.496901 0.798394 0.349242 11.00000 0.02782 0.05495 =
0.04688 -0.00553 0.01426 0.01109
AFIX 43
H9 2 0.470156 0.905529 0.326486 11.00000 -1.20000
AFIX 0
C10 1 0.485797 0.635140 0.383344 11.00000 0.02577 0.05940 =
0.05073 -0.01894 0.02075 -0.00633
AFIX 43
H10 2 0.451308 0.629490 0.383299 11.00000 -1.20000
AFIX 0
C11 1 0.524635 0.479997 0.417526 11.00000 0.03364 0.04260 =
0.04477 -0.01192 0.02379 -0.01204
AFIX 43
H11 2 0.516806 0.367789 0.440849 11.00000 -1.20000
AFIX 0
C12 1 0.575184 0.488064 0.417795 11.00000 0.02771 0.03032 =
0.03498 -0.00490 0.01623 -0.00525
AFIX 43
H12 2 0.602285 0.382964 0.441729 11.00000 -1.20000
AFIX 0
C13 1 0.758570 1.003159 0.441772 11.00000 0.02465 0.02288 =
0.02206 0.00205 0.01160 0.00201
C14 1 0.691587 0.824653 0.271304 11.00000 0.02297 0.02129 =
0.02406 -0.00097 0.01252 -0.00074
C15 1 0.696046 0.741882 0.213527 11.00000 0.02986 0.02995 =
0.02901 -0.00074 0.01686 0.00516
AFIX 43
H15 2 0.721123 0.629945 0.220994 11.00000 -1.20000
AFIX 0
C16 1 0.664411 0.820701 0.145449 11.00000 0.03247 0.04291 =
0.02586 -0.00089 0.01820 0.00413
AFIX 43
H16 2 0.667074 0.761790 0.106281 11.00000 -1.20000
AFIX 0
C17 1 0.628923 0.986672 0.135691 11.00000 0.02715 0.03963 =
0.02274 0.00682 0.01323 0.00277
C18 1 0.624997 1.077682 0.191805 11.00000 0.02747 0.02631 =
0.02683 0.00355 0.01392 0.00256
AFIX 43
H18 2 0.601436 1.194973 0.184383 11.00000 -1.20000
AFIX 0
C19 1 0.656209 0.994288 0.259409 11.00000 0.02741 0.02180 =
0.02318 -0.00092 0.01355 0.00017
AFIX 43
H19 2 0.653345 1.054266 0.298300 11.00000 -1.20000
AFIX 0
O2 4 0.500000 0.221678 0.250000 10.50000 0.03492 0.03290 =
0.06309 0.00000 0.00818 0.00000
H2C 2 0.527411 0.304700 0.266980 11.00000 -1.50000
HKLF 4
REM T252s in C2/c
REM wR2 = 0.0855, GooF = S = 1.058, Restrained GooF = 1.058 for all data
REM R1 = 0.0307 for 4047 Fo > 4sig(Fo) and 0.0350 for all 4492 data
REM 233 parameters refined using 2 restraints
END
WGHT 0.0485 2.5862
REM Instructions for potential hydrogen bonds
HTAB N2 Br1_$2
HTAB N2 Br1A_$2
HTAB N2 N3_$3
HTAB C5 N3_$4
HTAB C8 O2_$5
HTAB C12 N3_$6
HTAB C16 N3_$7
HTAB O2 O1
REM Highest difference peak 0.447, deepest hole -0.428, 1-sigma level 0.057
Q1 1 0.6181 1.0724 0.0406 11.00000 0.05 0.45
Q2 1 0.7091 0.6108 0.3432 11.00000 0.05 0.34
Q3 1 0.6750 0.9100 0.2669 11.00000 0.05 0.33
;
_shelx_res_checksum 88724
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_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
Br Br1 0.58033(10) 1.0754(4) 0.04138(12) 0.0362(3) Uani d 0.59(2) A 1
Br Br1A 0.5838(2) 1.1121(17) 0.0450(2) 0.0521(7) Uani d 0.41(2) A 2
O O1 0.61090(5) 0.37633(17) 0.30715(7) 0.0337(3) Uani d 1 . .
N N1 0.63725(5) 0.65818(18) 0.38065(6) 0.0224(2) Uani d 1 . .
N N2 0.66784(6) 0.9297(2) 0.46401(7) 0.0259(2) Uani d 1 . .
H H2A 0.6410(10) 0.904(3) 0.4699(12) 0.031 Uiso d 1 . .
H H2B 0.6843(9) 1.044(3) 0.4797(11) 0.031 Uiso d 1 . .
N N3 0.78997(5) 1.13330(19) 0.47344(7) 0.0273(2) Uani d 1 . .
C C2 0.67632(6) 0.8155(2) 0.41704(7) 0.0221(2) Uani d 1 . .
C C3 0.71957(6) 0.8467(2) 0.40309(7) 0.0228(2) Uani d 1 . .
C C4 0.72370(6) 0.7256(2) 0.34490(7) 0.0222(2) Uani d 1 . .
H H4 0.763385 0.716345 0.356821 0.027 Uiso calc 1 . .
C C5 0.70242(6) 0.5023(2) 0.34527(8) 0.0248(3) Uani d 1 . .
H H5A 0.700533 0.422449 0.304338 0.030 Uiso calc 1 . .
H H5B 0.728708 0.428933 0.389238 0.030 Uiso calc 1 . .
C C6 0.64645(6) 0.5040(2) 0.34127(8) 0.0248(3) Uani d 1 . .
C C7 0.58549(6) 0.6519(2) 0.38258(7) 0.0249(3) Uani d 1 . .
C C8 0.54681(7) 0.8076(3) 0.34787(9) 0.0339(3) Uani d 1 . .
H H8 0.554201 0.918309 0.323626 0.041 Uiso calc 1 . .
C C9 0.49690(8) 0.7984(3) 0.34924(11) 0.0446(4) Uani d 1 . .
H H9 0.470156 0.905529 0.326486 0.053 Uiso calc 1 . .
C C10 0.48580(7) 0.6351(3) 0.38334(11) 0.0442(4) Uani d 1 . .
H H10 0.451308 0.629490 0.383299 0.053 Uiso calc 1 . .
C C11 0.52464(7) 0.4800(3) 0.41753(10) 0.0382(4) Uani d 1 . .
H H11 0.516806 0.367789 0.440849 0.046 Uiso calc 1 . .
C C12 0.57518(7) 0.4881(2) 0.41780(9) 0.0304(3) Uani d 1 . .
H H12 0.602285 0.382964 0.441729 0.037 Uiso calc 1 . .
C C13 0.75857(6) 1.0032(2) 0.44177(7) 0.0230(2) Uani d 1 . .
C C14 0.69159(6) 0.8247(2) 0.27130(7) 0.0222(2) Uani d 1 . .
C C15 0.69605(6) 0.7419(2) 0.21353(8) 0.0284(3) Uani d 1 . .
H H15 0.721123 0.629945 0.220994 0.034 Uiso calc 1 . .
C C16 0.66441(7) 0.8207(3) 0.14545(8) 0.0320(3) Uani d 1 . .
H H16 0.667074 0.761790 0.106281 0.038 Uiso calc 1 . .
C C17 0.62892(6) 0.9867(3) 0.13569(8) 0.0293(3) Uani d 1 . .
C C18 0.62500(6) 1.0777(2) 0.19181(8) 0.0264(3) Uani d 1 . .
H H18 0.601436 1.194973 0.184383 0.032 Uiso calc 1 . .
C C19 0.65621(6) 0.9943(2) 0.25941(7) 0.0235(3) Uani d 1 . .
H H19 0.653345 1.054266 0.298300 0.028 Uiso calc 1 . .
O O2 0.500000 0.2217(3) 0.250000 0.0497(5) Uani d 1 . .
H H2C 0.5274(8) 0.305(4) 0.2670(16) 0.075 Uiso 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
Br1 0.0326(4) 0.0536(6) 0.0240(3) 0.0061(6) 0.0149(3) 0.0099(3)
Br1A 0.0486(12) 0.0873(19) 0.0298(7) 0.0336(9) 0.0262(7) 0.0238(8)
O1 0.0301(6) 0.0284(5) 0.0446(6) -0.0049(4) 0.0193(5) -0.0142(4)
N1 0.0219(5) 0.0217(5) 0.0239(5) -0.0008(4) 0.0109(4) -0.0025(4)
N2 0.0274(6) 0.0263(5) 0.0266(6) -0.0044(5) 0.0149(5) -0.0058(4)
N3 0.0290(6) 0.0255(5) 0.0276(6) -0.0020(5) 0.0133(5) -0.0005(4)
C2 0.0238(6) 0.0203(5) 0.0205(5) 0.0009(4) 0.0090(5) 0.0005(4)
C3 0.0235(6) 0.0221(5) 0.0216(6) -0.0002(5) 0.0096(5) -0.0003(4)
C4 0.0220(6) 0.0212(5) 0.0239(6) 0.0014(4) 0.0112(5) -0.0004(4)
C5 0.0259(7) 0.0200(5) 0.0298(6) 0.0031(5) 0.0142(5) 0.0004(5)
C6 0.0259(7) 0.0204(5) 0.0278(6) 0.0009(5) 0.0126(5) -0.0015(5)
C7 0.0208(6) 0.0277(6) 0.0254(6) -0.0014(5) 0.0102(5) -0.0055(5)
C8 0.0285(8) 0.0374(8) 0.0329(7) 0.0058(6) 0.0122(6) -0.0010(6)
C9 0.0278(8) 0.0549(10) 0.0469(10) 0.0111(7) 0.0143(7) -0.0055(8)
C10 0.0258(8) 0.0594(11) 0.0507(10) -0.0063(7) 0.0207(8) -0.0189(9)
C11 0.0336(8) 0.0426(9) 0.0448(9) -0.0120(7) 0.0238(7) -0.0119(7)
C12 0.0277(7) 0.0303(7) 0.0350(7) -0.0053(6) 0.0162(6) -0.0049(6)
C13 0.0247(6) 0.0229(6) 0.0221(6) 0.0020(5) 0.0116(5) 0.0021(5)
C14 0.0230(6) 0.0213(5) 0.0241(6) -0.0007(5) 0.0125(5) -0.0010(4)
C15 0.0299(7) 0.0300(6) 0.0290(7) 0.0052(5) 0.0169(6) -0.0007(5)
C16 0.0325(8) 0.0429(8) 0.0259(7) 0.0041(6) 0.0182(6) -0.0009(6)
C17 0.0271(7) 0.0396(7) 0.0227(6) 0.0028(6) 0.0132(5) 0.0068(6)
C18 0.0275(7) 0.0263(6) 0.0268(6) 0.0026(5) 0.0139(6) 0.0036(5)
C19 0.0274(7) 0.0218(6) 0.0232(6) 0.0002(5) 0.0135(5) -0.0009(5)
O2 0.0349(10) 0.0329(9) 0.0631(13) 0.000 0.0082(9) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0018 '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'
N N 0.0069 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0121 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.5532 2.6290 '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
C6 N1 C2 . . 121.67(12) ?
C6 N1 C7 . . 117.52(11) ?
C2 N1 C7 . . 120.82(11) ?
C2 N2 H2A . . 119.6(14) ?
C2 N2 H2B . . 120.8(15) ?
H2A N2 H2B . . 118(2) ?
N2 C2 C3 . . 123.97(13) ?
N2 C2 N1 . . 116.02(12) ?
C3 C2 N1 . . 120.00(12) ?
C2 C3 C13 . . 118.33(12) ?
C2 C3 C4 . . 121.03(12) ?
C13 C3 C4 . . 120.55(12) ?
C3 C4 C14 . . 113.92(11) ?
C3 C4 C5 . . 106.75(11) ?
C14 C4 C5 . . 110.35(11) ?
C3 C4 H4 . . 108.6 ?
C14 C4 H4 . . 108.6 ?
C5 C4 H4 . . 108.6 ?
C6 C5 C4 . . 112.13(11) ?
C6 C5 H5A . . 109.2 ?
C4 C5 H5A . . 109.2 ?
C6 C5 H5B . . 109.2 ?
C4 C5 H5B . . 109.2 ?
H5A C5 H5B . . 107.9 ?
O1 C6 N1 . . 120.51(13) ?
O1 C6 C5 . . 122.98(12) ?
N1 C6 C5 . . 116.49(12) ?
C8 C7 C12 . . 121.46(14) ?
C8 C7 N1 . . 119.04(13) ?
C12 C7 N1 . . 119.49(13) ?
C7 C8 C9 . . 118.56(17) ?
C7 C8 H8 . . 120.7 ?
C9 C8 H8 . . 120.7 ?
C10 C9 C8 . . 120.66(17) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 120.26(16) ?
C9 C10 H10 . . 119.9 ?
C11 C10 H10 . . 119.9 ?
C10 C11 C12 . . 120.00(17) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C7 C12 C11 . . 119.05(16) ?
C7 C12 H12 . . 120.5 ?
C11 C12 H12 . . 120.5 ?
N3 C13 C3 . . 179.02(15) ?
C19 C14 C15 . . 118.33(13) ?
C19 C14 C4 . . 121.39(11) ?
C15 C14 C4 . . 120.26(12) ?
C16 C15 C14 . . 121.04(13) ?
C16 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C17 C16 C15 . . 118.77(13) ?
C17 C16 H16 . . 120.6 ?
C15 C16 H16 . . 120.6 ?
C18 C17 C16 . . 121.80(13) ?
C18 C17 Br1 . . 119.43(14) ?
C16 C17 Br1 . . 118.58(14) ?
C18 C17 Br1A . . 115.2(2) ?
C16 C17 Br1A . . 123.0(2) ?
C17 C18 C19 . . 118.64(13) ?
C17 C18 H18 . . 120.7 ?
C19 C18 H18 . . 120.7 ?
C18 C19 C14 . . 121.34(12) ?
C18 C19 H19 . . 119.3 ?
C14 C19 H19 . . 119.3 ?
H2C O2 H2C . 2_655 103(4) ?
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
Br1 C17 . 1.902(3) ?
Br1A C17 . 1.912(4) ?
O1 C6 . 1.2131(18) ?
N1 C6 . 1.3886(17) ?
N1 C2 . 1.4027(17) ?
N1 C7 . 1.4460(18) ?
N2 C2 . 1.3440(17) ?
N2 H2A . 0.82(2) ?
N2 H2B . 0.84(2) ?
N3 C13 . 1.1551(19) ?
C2 C3 . 1.3716(19) ?
C3 C13 . 1.4080(19) ?
C3 C4 . 1.5101(18) ?
C4 C14 . 1.5278(19) ?
C4 C5 . 1.5347(18) ?
C4 H4 . 1.0000 ?
C5 C6 . 1.5031(19) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C7 C8 . 1.383(2) ?
C7 C12 . 1.389(2) ?
C8 C9 . 1.390(2) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.381(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.381(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.390(2) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C14 C19 . 1.3921(18) ?
C14 C15 . 1.3986(18) ?
C15 C16 . 1.388(2) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.384(2) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.380(2) ?
C18 C19 . 1.390(2) ?
C18 H18 . 0.9500 ?
C19 H19 . 0.9500 ?
O2 H2C . 0.849(10) ?
O2 H2C 2_655 0.849(10) ?
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
N2 H2A Br1 6_576 0.82(2) 2.75(2) 3.507(3) 154.4(19) yes
N2 H2A Br1A 6_576 0.82(2) 2.73(2) 3.493(4) 155.1(19) yes
N2 H2B N3 7_676 0.84(2) 2.24(2) 3.0583(18) 165(2) yes
C5 H5B N3 1_545 0.99 2.59 3.5426(19) 160.4 yes
C8 H8 O2 1_565 0.95 2.49 3.223(2) 134.2 yes
C12 H12 N3 7_666 0.95 2.65 3.411(2) 137.5 yes
C16 H16 N3 4_645 0.95 2.62 3.5283(19) 160.2 yes
O2 H2C O1 . 0.849(10) 2.090(16) 2.8739(14) 153(3) 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
C6 N1 C2 N2 . . . . -167.48(13) ?
C7 N1 C2 N2 . . . . 12.90(18) ?
C6 N1 C2 C3 . . . . 13.26(19) ?
C7 N1 C2 C3 . . . . -166.35(13) ?
N2 C2 C3 C13 . . . . 2.1(2) ?
N1 C2 C3 C13 . . . . -178.68(12) ?
N2 C2 C3 C4 . . . . -174.42(13) ?
N1 C2 C3 C4 . . . . 4.77(19) ?
C2 C3 C4 C14 . . . . 85.13(15) ?
C13 C3 C4 C14 . . . . -91.35(15) ?
C2 C3 C4 C5 . . . . -36.93(16) ?
C13 C3 C4 C5 . . . . 146.59(12) ?
C3 C4 C5 C6 . . . . 52.57(15) ?
C14 C4 C5 C6 . . . . -71.70(14) ?
C2 N1 C6 O1 . . . . -176.04(13) ?
C7 N1 C6 O1 . . . . 3.6(2) ?
C2 N1 C6 C5 . . . . 5.58(18) ?
C7 N1 C6 C5 . . . . -174.79(12) ?
C4 C5 C6 O1 . . . . 141.73(14) ?
C4 C5 C6 N1 . . . . -39.93(17) ?
C6 N1 C7 C8 . . . . -110.24(15) ?
C2 N1 C7 C8 . . . . 69.39(18) ?
C6 N1 C7 C12 . . . . 68.39(17) ?
C2 N1 C7 C12 . . . . -111.98(15) ?
C12 C7 C8 C9 . . . . 0.5(2) ?
N1 C7 C8 C9 . . . . 179.12(14) ?
C7 C8 C9 C10 . . . . -1.3(3) ?
C8 C9 C10 C11 . . . . 0.9(3) ?
C9 C10 C11 C12 . . . . 0.1(3) ?
C8 C7 C12 C11 . . . . 0.5(2) ?
N1 C7 C12 C11 . . . . -178.07(13) ?
C10 C11 C12 C7 . . . . -0.8(2) ?
C3 C4 C14 C19 . . . . -8.24(18) ?
C5 C4 C14 C19 . . . . 111.81(14) ?
C3 C4 C14 C15 . . . . 173.58(13) ?
C5 C4 C14 C15 . . . . -66.37(16) ?
C19 C14 C15 C16 . . . . -2.6(2) ?
C4 C14 C15 C16 . . . . 175.64(14) ?
C14 C15 C16 C17 . . . . 1.3(2) ?
C15 C16 C17 C18 . . . . 1.2(2) ?
C15 C16 C17 Br1 . . . . -173.74(14) ?
C15 C16 C17 Br1A . . . . 179.2(4) ?
C16 C17 C18 C19 . . . . -2.4(2) ?
Br1 C17 C18 C19 . . . . 172.52(13) ?
Br1A C17 C18 C19 . . . . 179.5(3) ?
C17 C18 C19 C14 . . . . 1.1(2) ?
C15 C14 C19 C18 . . . . 1.4(2) ?
C4 C14 C19 C18 . . . . -176.83(13) ?
_cod_database_fobs_code 2244133