#------------------------------------------------------------------------------
#$Date: 2023-05-13 03:36:00 +0200 (Sat, 13 May 2023) $
#$Revision: 283742 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022765.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_2022765
loop_
_publ_author_name
'Naghiyev, Farid N.'
'Khrustalev, Victor N.'
'Asadov, Khammed A.'
'Akkurt, Mehmet'
'Khalilov, Ali N.'
'Bhattarai, Ajaya'
'Mamedov, \.Ibrahim G.'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
2-amino-6-[(1-phenylethyl)amino]-4-(thiophen-2-yl)pyridine-3,5-dicarbonitrile
;
_journal_coeditor_code VM2282
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989023003845
_journal_volume 79
_journal_year 2023
_chemical_absolute_configuration ad
_chemical_formula_iupac 'C19 H15 N5 S'
_chemical_formula_moiety 'C19 H15 N5 S'
_chemical_formula_sum 'C19 H15 N5 S'
_chemical_formula_weight 345.42
_chemical_name_systematic
;
2-Amino-6-[(1-phenylethyl)amino]-4-(thiophen-2-yl)pyridine-3,5-dicarbonitrile
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 18
_space_group_name_Hall 'P 2 2ab'
_space_group_name_H-M_alt 'P 21 21 2'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary difmap
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2013
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.89079(13)
_cell_length_b 16.4990(3)
_cell_length_c 13.1394(3)
_cell_measurement_reflns_used 17132
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 79.22
_cell_measurement_theta_min 3.37
_cell_volume 1710.62(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0444
_diffrn_reflns_av_unetI/netI 0.0244
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 26907
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 79.683
_diffrn_reflns_theta_min 3.364
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.766
_exptl_absorpt_correction_T_max 0.939
_exptl_absorpt_correction_T_min 0.532
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.341
_exptl_crystal_description needle
_exptl_crystal_F_000 720
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_min 0.03
_refine_diff_density_max 0.153
_refine_diff_density_min -0.250
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack 0.13(3)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.050
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 276
_refine_ls_number_reflns 3713
_refine_ls_number_restraints 12
_refine_ls_restrained_S_all 1.052
_refine_ls_R_factor_all 0.0366
_refine_ls_R_factor_gt 0.0358
_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^)+(0.0507P)^2^+0.5356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0952
_refine_ls_wR_factor_ref 0.0958
_reflns_number_gt 3612
_reflns_number_total 3713
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2282sup1.cif
_cod_data_source_block I
_cod_database_code 2022765
_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 0.538
_shelx_estimated_absorpt_t_max 0.949
_shelx_hkl_file
;
0 0 1 2569.84 67.41
0 0 2 757.06 21.09
0 0 3 937.87 26.58
0 0 -4 763.66 22.43
0 0 4 739.54 22.45
0 0 5 568.01 18.46
0 0 6 215.36 9.65
0 0 7 68.87 5.53
0 0 8 31.69 4.24
0 0 9 6.16 2.90
0 0 -9 2.33 1.07
0 0 -10 241.05 8.25
0 0 10 235.66 7.89
0 0 -10 245.54 7.96
0 0 10 252.06 13.53
0 0 -11 30.45 2.44
0 0 11 30.47 2.21
0 0 -11 30.71 2.22
0 0 11 29.20 2.37
0 0 11 29.44 4.98
0 0 -12 460.03 14.21
0 0 -12 482.82 14.30
0 0 -12 435.28 13.58
0 0 12 466.70 21.05
0 0 12 447.82 14.10
0 0 12 442.44 13.87
0 0 13 46.81 2.86
0 0 13 45.20 2.90
0 0 -13 44.91 2.59
0 0 -13 47.09 3.08
0 0 13 51.87 3.15
0 0 -13 46.73 3.10
0 0 -14 7.42 1.52
0 0 14 8.15 1.62
0 0 14 6.84 1.24
0 0 -14 8.38 1.18
0 0 -14 8.91 1.66
0 0 -15 4.22 1.24
0 0 15 4.18 1.24
0 0 -15 4.39 1.20
0 0 15 6.03 1.19
0 0 -15 4.60 0.82
0 0 16 26.37 1.72
0 0 16 25.85 1.55
0 0 -16 26.71 1.63
0 1 0 0.15 0.23
0 -1 1 71.68 2.65
0 -1 2 4.78 1.09
0 -1 3 588.16 17.59
0 -1 4 713.31 21.90
0 1 4 728.76 21.96
0 1 -4 748.67 21.92
0 -1 5 1888.31 53.91
0 1 5 1969.49 54.13
0 1 -5 1927.35 53.89
0 -1 6 2335.93 65.40
0 1 6 2283.46 65.47
0 1 -6 2366.84 65.36
0 1 7 17.58 3.23
0 -1 7 18.71 3.36
0 1 8 202.21 10.83
0 -1 8 215.59 10.95
0 1 9 287.83 14.09
0 -1 -9 275.89 9.07
0 1 -9 279.70 9.04
0 1 -9 277.80 8.93
0 1 -10 11.41 1.61
0 -1 -10 13.48 1.73
0 1 10 12.80 1.37
0 -1 10 12.88 1.46
0 1 10 11.65 1.54
0 -1 10 11.85 3.50
0 1 10 14.27 3.62
0 1 -10 12.37 1.45
0 -1 -10 14.40 1.56
0 1 -11 192.18 7.08
0 -1 -11 189.41 7.05
0 1 -11 189.52 6.65
0 -1 -11 184.47 6.61
0 -1 11 190.72 6.83
0 1 11 180.50 6.64
0 1 11 181.38 6.90
0 -1 11 186.14 12.08
0 1 11 185.77 11.97
0 -1 -11 189.83 7.07
0 1 -12 35.12 2.76
0 -1 -12 34.81 2.72
0 -1 12 31.60 2.48
0 1 12 39.19 2.55
0 -1 12 33.47 2.63
0 1 12 35.62 2.56
0 -1 -12 39.54 2.80
0 -1 -12 38.11 2.42
0 1 -12 33.02 2.32
0 -1 12 35.55 5.48
0 1 12 39.71 5.55
0 -1 -13 35.81 2.32
0 1 13 39.01 2.71
0 1 -13 32.53 2.63
0 -1 13 32.90 2.46
0 1 13 28.72 2.27
0 -1 13 33.11 2.56
0 -1 -13 34.48 2.65
0 1 -13 33.59 2.22
0 1 -13 35.94 2.73
0 -1 -13 34.31 2.64
0 1 -14 27.09 1.89
0 -1 -14 26.07 1.86
0 1 14 26.82 2.31
0 1 -14 26.58 2.31
0 -1 -14 32.17 2.45
0 -1 14 24.17 2.01
0 -1 14 24.58 2.05
0 -1 14 26.05 2.05
0 -1 -14 29.66 2.32
0 1 -14 28.78 2.34
0 1 -15 35.00 2.29
0 -1 -15 40.14 2.39
0 1 15 37.49 2.28
0 -1 15 30.86 2.03
0 1 -15 31.26 1.72
0 -1 -15 36.21 1.84
0 -1 -15 31.96 2.11
0 1 -15 31.47 2.14
0 1 15 36.48 2.35
0 -1 -15 40.32 2.32
0 1 -15 33.95 2.18
0 1 16 10.30 1.07
0 1 -16 14.71 1.23
0 1 -16 12.60 1.10
0 1 16 11.84 1.20
0 2 0 2305.31 60.60
0 -2 1 1304.85 35.15
0 -2 2 151.13 5.57
0 -2 3 88.85 4.40
0 2 -4 243.47 9.10
0 -2 4 242.12 9.19
0 2 -5 719.67 21.74
0 2 5 680.02 21.68
0 -2 5 654.70 21.51
0 2 -6 17.34 2.73
0 -2 6 15.51 2.71
0 2 6 14.10 2.84
0 2 -7 -0.35 1.82
0 -2 7 0.18 2.20
0 2 7 1.70 2.24
0 -2 8 435.42 17.86
0 2 8 471.64 18.49
0 -2 -9 39.14 2.44
0 2 -9 34.26 2.28
0 2 9 43.53 5.28
0 -2 9 34.96 4.79
0 -2 -10 171.31 6.10
0 -2 -10 171.83 6.48
0 2 10 156.38 5.90
0 -2 10 169.44 6.16
0 -2 -10 176.93 6.47
0 2 -10 179.23 6.44
0 -2 10 179.85 11.17
0 2 10 179.39 11.18
0 2 -11 43.73 2.68
0 -2 -11 50.94 3.11
0 -2 -11 51.73 2.82
0 2 -11 44.81 3.01
0 -2 -11 48.64 3.11
0 -2 11 44.82 2.80
0 2 11 47.72 2.71
0 2 11 52.27 6.19
0 -2 11 45.29 5.86
0 -2 -12 111.92 4.62
0 2 12 99.77 4.44
0 -2 12 118.69 4.98
0 2 -12 111.43 5.00
0 -2 -12 105.45 4.91
0 -2 -12 107.83 4.93
0 2 -12 105.80 4.47
0 -2 12 108.86 9.11
0 2 12 105.58 8.98
0 -2 -13 1.83 1.07
0 -2 13 4.35 1.45
0 2 13 0.75 1.28
0 2 -13 4.43 1.58
0 -2 -13 1.42 1.47
0 -2 -13 1.63 1.37
0 2 -13 4.31 1.17
0 -2 13 3.97 1.39
0 -2 13 3.82 1.37
0 -2 14 10.16 1.55
0 -2 -14 8.15 1.66
0 -2 14 10.76 1.45
0 -2 -14 9.61 1.26
0 2 14 10.54 1.64
0 -2 14 9.28 1.65
0 2 -14 11.94 1.78
0 2 -14 12.07 1.69
0 -2 -14 10.35 1.64
0 -2 14 11.49 1.58
0 2 15 5.43 1.26
0 -2 15 4.76 1.30
0 2 -15 3.51 0.99
0 -2 -15 4.47 1.03
0 2 -15 4.68 1.23
0 -2 -15 5.70 1.27
0 -2 15 4.31 0.93
0 -2 -15 5.05 0.82
0 2 -15 3.02 0.74
0 2 -15 4.43 1.13
0 2 -16 3.76 0.78
0 2 -16 3.14 0.81
0 2 16 2.01 0.82
0 -2 16 2.73 0.88
0 3 0 4.59 0.91
0 -3 1 2809.70 71.21
0 -3 -1 2553.94 70.97
0 -3 2 3164.77 84.35
0 -3 3 695.00 20.95
0 3 -3 708.57 20.94
0 3 -4 243.59 9.36
0 -3 4 241.52 9.43
0 -3 5 148.11 7.39
0 3 -5 160.18 7.44
0 -3 6 38.27 3.86
0 3 6 36.08 3.90
0 3 -6 36.80 3.86
0 3 7 401.96 16.04
0 -3 7 391.87 15.83
0 3 -7 402.50 15.88
0 3 8 141.16 8.98
0 -3 8 142.25 8.90
0 3 -8 154.93 9.14
0 3 9 16.42 3.67
0 -3 9 15.23 3.37
0 -3 -9 15.17 1.51
0 -3 -9 14.41 1.65
0 -3 -9 14.16 1.65
0 3 -9 11.30 1.51
0 -3 10 22.65 1.87
0 3 10 18.24 3.95
0 3 -10 20.83 1.97
0 -3 -10 15.53 1.89
0 -3 -10 15.42 1.43
0 -3 -10 17.00 1.66
0 -3 10 20.47 1.81
0 -3 -10 15.95 1.88
0 -3 -11 39.07 2.54
0 -3 11 42.57 2.72
0 3 -11 40.80 2.83
0 -3 -11 37.89 2.79
0 -3 -11 37.14 2.15
0 -3 11 44.58 5.82
0 3 11 39.53 5.59
0 -3 11 35.05 2.49
0 -3 -11 38.88 2.78
0 3 -11 35.21 2.39
0 -3 -12 1.21 1.03
0 -3 12 -0.69 2.53
0 3 12 1.03 2.53
0 -3 -12 0.59 1.32
0 3 -12 1.09 1.39
0 -3 -12 1.19 1.46
0 -3 12 0.58 1.19
0 3 -12 1.00 1.11
0 -3 -13 4.85 1.19
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0 3 13 1.79 1.26
0 3 -13 3.38 1.53
0 -3 -13 3.22 1.46
0 -3 13 3.82 1.39
0 -3 -13 2.94 1.40
0 3 -13 2.59 1.06
0 -3 13 1.24 1.31
0 -3 14 0.97 0.95
0 3 14 -0.34 1.13
0 -3 14 0.67 1.13
0 -3 -14 -0.39 0.83
0 3 -14 0.35 1.29
0 -3 -14 0.66 1.29
0 3 14 -0.41 1.11
0 -3 14 -0.12 1.16
0 -3 14 0.84 1.08
0 -3 -14 1.02 1.22
0 3 -14 -0.35 1.28
0 3 -15 7.99 0.89
0 -3 -15 11.34 1.02
0 3 -15 9.99 1.34
0 -3 15 8.64 1.14
0 3 15 12.58 1.45
0 -3 15 8.70 1.31
0 3 -15 7.04 1.09
0 -3 -15 9.04 1.19
0 3 15 11.23 1.40
0 3 -15 9.22 1.35
0 3 -16 0.46 0.60
0 3 16 2.20 0.77
0 3 16 1.91 0.71
0 -3 16 0.97 0.72
0 3 -16 -0.29 0.68
0 4 0 754.86 21.14
0 -4 -1 49.47 2.97
0 4 1 54.54 2.79
0 4 -2 2.88 1.19
0 -4 2 1.39 1.36
0 -4 -2 1.81 1.43
0 4 -3 8.17 1.74
0 -4 3 7.93 1.85
0 4 -4 347.63 12.65
0 -4 4 355.83 12.76
0 -4 5 6.13 2.21
0 4 -5 6.31 2.12
0 4 -6 132.25 7.41
0 -4 6 122.73 7.29
0 4 -7 158.65 8.85
0 -4 7 155.65 8.84
0 4 7 146.02 8.71
0 -4 8 -0.48 2.22
0 4 -8 -0.70 2.23
0 4 8 1.71 2.33
0 4 -9 15.29 1.66
0 -4 -9 14.68 1.72
0 4 -9 13.74 1.48
0 -4 9 13.82 3.53
0 4 -9 15.76 3.51
0 4 9 15.62 3.68
0 -4 -9 13.89 1.55
0 -4 -9 15.06 1.69
0 -4 -9 13.07 1.31
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0 4 10 7.01 3.02
0 -4 -10 9.54 1.67
0 4 -10 13.99 1.75
0 -4 -10 10.02 1.46
0 -4 -10 11.38 1.28
0 -4 10 12.65 1.62
0 -4 -10 10.70 1.73
0 -4 10 13.42 1.60
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0 -4 11 61.27 6.79
0 -4 -11 69.36 3.46
0 -4 -11 61.68 2.79
0 -4 -11 73.09 3.83
0 4 -11 68.65 3.72
0 -4 -11 65.20 3.02
0 -4 11 63.45 3.47
0 -4 -11 70.57 3.77
0 -4 11 70.87 3.63
0 -4 12 4.44 2.60
0 4 12 2.74 2.53
0 -4 -12 3.01 1.12
0 -4 12 0.86 1.12
0 4 -12 1.98 1.14
0 4 12 1.49 1.20
0 -4 -12 1.93 1.43
0 4 -12 2.80 1.47
0 -4 12 1.90 1.32
0 -4 -12 2.82 1.43
0 -4 13 19.36 1.78
0 -4 -13 23.52 2.36
0 4 -13 23.68 2.29
0 -4 13 27.48 2.29
0 4 13 24.51 2.18
0 -4 -13 26.05 1.92
0 -4 13 25.03 2.29
0 -4 13 29.52 2.44
0 4 -13 24.87 1.88
0 -4 -13 26.63 2.33
0 -4 -14 30.99 1.92
0 4 -14 33.15 2.40
0 -4 -14 28.32 2.34
0 -4 14 32.80 2.34
0 4 14 35.41 2.35
0 4 -14 34.58 2.38
0 4 14 34.15 2.37
0 -4 14 31.26 2.30
0 -4 14 34.04 2.41
0 4 15 22.39 1.73
0 4 -15 17.79 1.15
0 -4 -15 20.09 1.27
0 4 -15 20.84 1.67
0 4 -15 20.75 1.62
0 -4 -15 18.77 1.47
0 4 -15 14.23 1.38
0 -4 15 18.45 1.53
0 4 15 20.51 1.66
0 -4 15 18.55 1.65
0 4 -16 1.04 0.54
0 4 16 0.08 0.58
0 4 -16 2.17 0.65
0 4 16 0.34 0.51
0 -5 0 0.22 1.12
0 5 0 1.28 1.01
0 5 -1 217.61 8.10
0 -5 -1 208.28 7.74
0 5 1 209.76 7.32
0 5 -2 533.17 17.51
0 -5 2 546.60 17.51
0 5 2 583.37 16.99
0 -5 -2 578.77 17.53
0 -5 3 1728.01 48.33
0 5 -3 1724.20 48.38
0 -5 -3 1709.68 48.17
0 -5 4 65.31 4.61
0 5 -4 64.81 4.53
0 5 -5 425.65 15.63
0 -5 5 416.44 15.61
0 -5 6 1.67 2.20
0 5 -6 1.28 1.91
0 5 7 9.41 2.93
0 5 -7 1.92 2.14
0 -5 7 6.29 2.47
0 5 8 78.41 6.87
0 -5 8 84.32 6.90
0 -5 -8 70.29 3.35
0 5 -8 86.91 6.95
0 -5 -8 69.62 3.48
0 5 -8 83.42 3.56
0 -5 -8 70.04 3.47
0 5 -8 80.07 3.33
0 -5 -9 156.43 5.56
0 -5 -9 158.62 6.11
0 5 -9 161.25 5.97
0 5 -9 149.91 5.78
0 -5 -9 167.22 5.93
0 5 -9 167.76 10.46
0 -5 -9 152.31 6.05
0 -5 9 171.08 10.61
0 5 9 174.52 10.85
0 -5 -10 307.80 10.30
0 5 -10 344.14 10.64
0 -5 -10 313.00 10.62
0 5 -10 330.42 10.41
0 5 10 313.60 16.46
0 -5 10 309.34 16.00
0 -5 10 317.77 10.44
0 -5 -10 326.99 10.70
0 -5 10 329.18 10.41
0 -5 -10 313.80 9.90
0 -5 -11 26.65 2.10
0 5 -11 18.96 2.07
0 -5 -11 23.38 2.34
0 -5 11 16.24 1.91
0 -5 11 16.14 3.87
0 5 11 23.85 4.67
0 5 -11 16.82 1.93
0 -5 -11 22.09 1.61
0 -5 -11 25.83 1.74
0 -5 11 16.76 1.96
0 -5 -11 26.22 2.37
0 -5 -12 52.96 3.00
0 -5 12 63.59 3.33
0 5 12 55.48 3.15
0 -5 -12 60.29 3.51
0 5 -12 68.03 3.59
0 5 12 49.86 6.26
0 -5 12 68.22 7.03
0 -5 -12 49.91 2.53
0 5 -12 60.21 3.06
0 -5 12 59.11 3.33
0 -5 -12 61.35 3.53
0 -5 12 60.45 3.47
0 -5 -13 6.44 1.21
0 5 13 6.49 1.41
0 -5 13 7.92 1.45
0 -5 13 9.42 1.69
0 5 -13 8.39 1.65
0 -5 -13 7.76 1.68
0 -5 13 8.56 1.68
0 5 -13 7.34 1.22
0 -5 13 7.91 1.33
0 5 14 0.83 1.04
0 -5 14 -0.11 1.02
0 5 14 0.61 0.97
0 5 -14 -0.26 0.84
0 -5 -14 0.70 0.82
0 5 -14 0.74 1.18
0 -5 14 -0.23 1.13
0 -5 14 0.48 1.17
0 -5 -14 1.04 0.84
0 5 -15 3.98 0.63
0 5 -15 6.53 1.05
0 5 15 4.20 1.03
0 5 -15 2.96 0.77
0 5 15 5.96 1.00
0 5 -15 4.80 1.06
0 -5 15 4.68 0.99
0 5 -16 0.23 0.43
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-9 1 0 8.05 1.06
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9 -5 3 2.54 0.55
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-9 -5 0 0.55 0.46
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9 -6 3 6.18 0.61
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9 -6 2 13.49 0.97
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-9 -6 -1 12.18 0.87
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-9 -6 0 39.64 1.69
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9 -7 2 2.32 0.55
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9 -7 1 82.40 2.86
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-9 -7 4 16.20 0.80
-9 8 3 9.72 0.74
9 -8 2 6.92 0.61
9 -8 1 58.45 2.08
9 -8 0 23.36 1.21
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-9 8 0 25.69 1.30
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9 -8 -2 5.02 0.64
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9 -8 -3 4.87 0.54
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9 -9 1 14.35 0.78
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9 -9 0 2.26 0.44
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-9 -9 2 20.68 0.81
-10 0 0 17.33 0.71
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-10 -1 -1 3.32 0.35
-10 1 1 3.70 0.38
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-10 -1 0 1.05 0.30
-10 1 0 0.44 0.29
-10 -1 0 0.55 0.25
-10 -1 0 0.86 0.28
-10 1 -1 3.43 0.35
-10 -1 1 3.47 0.38
-10 -1 1 3.53 0.34
-10 -1 1 3.74 0.36
-10 -2 0 0.28 0.22
-10 -2 0 0.38 0.25
-10 -2 1 13.07 0.57
0 0 0 0.00 0.00
TITL 22SAI_R013 in P2(1)2(1)2
REM P2(1)2(1)2 (#18, found as P2(1)22(1) in a-cb setting)
CELL 1.54184 7.890790 16.498977 13.139402 90.0000 90.0000 90.0000
ZERR 4.00 0.000128 0.000293 0.000267 0.0000 0.0000 0.0000
LATT -1
SYMM -x,-y, z
SYMM -x+1/2, y+1/2,-z
SYMM x+1/2,-y+1/2,-z
SFAC C H N S
UNIT 76.00 60.00 20.00 4.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
SIZE 0.03 0.04 0.39
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 74868
_shelx_res_file
;
TITL T-248 in P2(1)2(1)2
CELL 1.54184 7.89079 16.4990 13.1394 90.000 90.000 90.000
ZERR 4.00 0.00013 0.0003 0.0003 0.000 0.000 0.000
LATT -1
SYMM -X, -Y, +Z
SYMM 0.5-X, 0.5+Y, -Z
SYMM 0.5+X, 0.5-Y, -Z
SFAC C H N S
UNIT 76 60 20 4
TEMP -173.0
SIZE 0.03 0.04 0.40
L.S. 12
BOND $H
ACTA
CONF
TWIN -1 0 0 0 -1 0 0 0 -1 2
EQIV $1 -x+1/2, y-1/2, -z+1
HTAB N2 N19_$1
EQIV $2 -x+1/2, y+1/2, -z+1
HTAB N6 N14_$2
DFIX 1.710 0.003 S1 C15 S1 C18 S1A C15A S1A C18A
DFIX 1.370 0.003 C15 C16 C15A C16A
DFIX 1.420 0.003 C16 C17 C16A C17A
DFIX 1.470 0.003 C4 C15 C4 C15A
DFIX 2.570 0.003 S1 C16 S1A C16A
EADP C16 C16A
WGHT 0.050700 0.535600
BASF 0.12633
FVAR 0.51912
PART 1
S1 4 0.179286 0.566361 0.244708 10.60000 0.03170 0.02876 =
0.03135 0.00667 -0.00490 -0.00498
PART 2
S1A 4 0.323639 0.420119 0.252095 10.40000 0.02533 0.02480 =
0.02607 -0.00270 0.00275 0.00195
PART 0
N1 3 0.268579 0.506139 0.649943 11.00000 0.02383 0.02427 =
0.02690 -0.00057 -0.00074 -0.00010
C1 1 0.139910 0.385424 0.773686 11.00000 0.02612 0.02712 =
0.02789 -0.00038 0.00270 0.00241
AFIX 13
H1 2 0.128796 0.443860 0.792752 11.00000 -1.20000
AFIX 0
C2 1 0.205367 0.440385 0.603367 11.00000 0.01826 0.02226 =
0.03109 0.00247 0.00011 0.00224
N2 3 0.145076 0.380391 0.662386 11.00000 0.02756 0.02480 =
0.02660 0.00245 -0.00002 -0.00071
H2 2 0.112135 0.332205 0.636083 11.00000 -1.20000
C3 1 0.197954 0.433952 0.494619 11.00000 0.01990 0.02361 =
0.02763 0.00087 -0.00151 0.00178
C4 1 0.252799 0.499027 0.434789 11.00000 0.01573 0.02490 =
0.03032 0.00129 -0.00051 0.00223
C5 1 0.312698 0.568656 0.484504 11.00000 0.01898 0.02460 =
0.02975 0.00115 0.00024 0.00122
C6 1 0.320600 0.568779 0.593180 11.00000 0.01900 0.02207 =
0.03140 -0.00160 -0.00054 0.00141
N6 3 0.385141 0.632530 0.643222 11.00000 0.03136 0.02570 =
0.02932 -0.00131 -0.00221 -0.00284
H6A 2 0.391960 0.629663 0.712026 11.00000 -1.20000
H6B 2 0.413093 0.679425 0.614691 11.00000 -1.20000
C7 1 0.299167 0.352776 0.823518 11.00000 0.02342 0.02891 =
0.02415 0.00073 0.00516 -0.00177
C8 1 0.354980 0.274660 0.804602 11.00000 0.02956 0.02900 =
0.03549 -0.00091 -0.00697 -0.00217
AFIX 43
H8 2 0.295805 0.241713 0.757135 11.00000 -1.20000
AFIX 0
C9 1 0.497425 0.243697 0.854544 11.00000 0.03009 0.03107 =
0.04431 0.00106 -0.00469 0.00145
AFIX 43
H9 2 0.535381 0.190264 0.840183 11.00000 -1.20000
AFIX 0
C10 1 0.582746 0.290525 0.924493 11.00000 0.02457 0.04914 =
0.03189 0.00250 -0.00181 -0.00094
AFIX 43
H10 2 0.677700 0.269106 0.959883 11.00000 -1.20000
AFIX 0
C11 1 0.529175 0.369022 0.942870 11.00000 0.03392 0.05319 =
0.04152 -0.01481 -0.00833 -0.00335
AFIX 43
H11 2 0.588347 0.401904 0.990409 11.00000 -1.20000
AFIX 0
C12 1 0.388731 0.399894 0.891825 11.00000 0.03349 0.03843 =
0.03641 -0.01077 -0.00068 0.00082
AFIX 43
H12 2 0.353952 0.454141 0.904124 11.00000 -1.20000
AFIX 0
C13 1 -0.017233 0.341120 0.812354 11.00000 0.02602 0.04788 =
0.03436 0.00832 0.00365 0.00153
AFIX 137
H13A 2 -0.119029 0.367031 0.784659 11.00000 -1.50000
H13B 2 -0.020287 0.343492 0.886857 11.00000 -1.50000
H13C 2 -0.013270 0.284392 0.790372 11.00000 -1.50000
AFIX 0
C14 1 0.120586 0.364033 0.450599 11.00000 0.02453 0.02519 =
0.02728 0.00283 -0.00038 0.00233
N14 3 0.053969 0.307179 0.418713 11.00000 0.03344 0.02640 =
0.03313 0.00117 -0.00342 -0.00232
PART 1
C15 1 0.250606 0.490604 0.322887 10.60000 0.02168 0.02738 =
0.03645 0.00868 -0.00413 -0.01104
C16 1 0.300615 0.423563 0.268126 10.60000 0.02321 0.03276 =
0.01957 -0.00312 0.00308 0.00207
AFIX 43
H16 2 0.342216 0.374832 0.297435 10.60000 -1.20000
AFIX 0
C17 1 0.281628 0.437061 0.161768 10.60000 0.02719 0.04910 =
0.02763 -0.00341 -0.00107 -0.00563
AFIX 43
H17 2 0.313484 0.398125 0.112058 10.60000 -1.20000
AFIX 0
C18 1 0.213707 0.510748 0.137050 10.60000 0.02858 0.06100 =
0.02018 0.00356 0.00084 -0.01616
AFIX 43
H18 2 0.189252 0.528411 0.069820 10.60000 -1.20000
AFIX 0
PART 2
C15A 1 0.246112 0.498864 0.322866 10.40000 0.01705 0.03585 =
0.01957 -0.00527 0.00441 0.00121
C16A 1 0.179503 0.559535 0.264311 10.40000 0.02321 0.03276 =
0.01957 -0.00312 0.00308 0.00207
AFIX 43
H16A 2 0.129395 0.607764 0.289892 10.40000 -1.20000
AFIX 0
C17A 1 0.196322 0.539774 0.159639 10.40000 0.02651 0.04784 =
0.01236 -0.00066 0.00286 -0.00027
AFIX 43
H17A 2 0.159487 0.575007 0.106904 10.40000 -1.20000
AFIX 0
C18A 1 0.269610 0.466130 0.140384 10.40000 0.02211 0.05338 =
0.02046 0.00473 -0.00087 0.01098
AFIX 43
H18A 2 0.287709 0.443927 0.074565 10.40000 -1.20000
AFIX 0
PART 0
C19 1 0.370680 0.638527 0.431446 11.00000 0.02242 0.02515 =
0.02928 -0.00296 -0.00093 0.00055
N19 3 0.418599 0.697119 0.393375 11.00000 0.03000 0.02646 =
0.03306 -0.00063 0.00042 -0.00340
HKLF 4
REM T-248 in P2(1)2(1)2
REM R1 = 0.0358 for 3612 Fo > 4sig(Fo) and 0.0366 for all 3713 data
REM 276 parameters refined using 12 restraints
END
WGHT 0.0507 0.5356
REM Highest difference peak 0.153, deepest hole -0.250, 1-sigma level 0.041
Q1 1 0.0000 0.5000 0.6821 10.50000 0.05 0.15
Q2 1 0.2491 0.4990 0.3733 11.00000 0.05 0.15
Q3 1 0.4259 0.4991 0.7001 11.00000 0.05 0.14
Q4 1 0.2931 0.1835 0.6806 11.00000 0.05 0.14
Q5 1 0.4215 0.5172 0.9406 11.00000 0.05 0.13
Q6 1 0.0299 0.5820 0.0387 11.00000 0.05 0.13
Q7 1 0.0193 0.4605 0.8625 11.00000 0.05 0.12
Q8 1 0.4670 0.3984 0.2960 11.00000 0.05 0.12
Q9 1 0.1038 0.5803 0.0908 11.00000 0.05 0.12
Q10 1 0.5477 0.6231 0.6515 11.00000 0.05 0.12
Q11 1 0.0000 0.5000 0.4251 10.50000 0.05 0.12
Q12 1 0.1674 0.6057 0.0863 11.00000 0.05 0.12
Q13 1 0.0292 0.6353 0.0592 11.00000 0.05 0.12
Q14 1 -0.0566 0.2762 0.3561 11.00000 0.05 0.11
Q15 1 0.4924 0.5470 0.4762 11.00000 0.05 0.11
Q16 1 0.4364 0.5575 0.5348 11.00000 0.05 0.11
Q17 1 0.5540 0.1526 0.7521 11.00000 0.05 0.11
Q18 1 0.1582 0.5617 0.4602 11.00000 0.05 0.11
Q19 1 0.3684 0.3209 0.1446 11.00000 0.05 0.11
Q20 1 0.4637 0.1530 0.7993 11.00000 0.05 0.11
;
_shelx_res_checksum 57778
_shelxl_version_number .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'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
S S1 0.1793(3) 0.56636(9) 0.24471(14) 0.0306(3) Uani d 0.6 A 1
S S1A 0.3236(6) 0.42012(16) 0.2521(3) 0.0254(6) Uani d 0.4 B 2
N N1 0.2686(2) 0.50614(12) 0.64994(15) 0.0250(4) Uani d 1 . .
C C1 0.1399(3) 0.38542(14) 0.77369(17) 0.0270(5) Uani d 1 . .
H H1 0.1288 0.4439 0.7928 0.032 Uiso calc 1 . .
C C2 0.2054(3) 0.44038(13) 0.60337(17) 0.0239(4) Uani d 1 . .
N N2 0.1451(2) 0.38039(12) 0.66239(15) 0.0263(4) Uani d 1 . .
H H2 0.112(4) 0.332(2) 0.636(2) 0.032 Uiso d 1 . .
C C3 0.1980(3) 0.43395(13) 0.49462(17) 0.0237(4) Uani d 1 . .
C C4 0.2528(2) 0.49903(13) 0.43479(15) 0.0236(4) Uani d 1 . .
C C5 0.3127(3) 0.56866(13) 0.48450(17) 0.0244(4) Uani d 1 . .
C C6 0.3206(3) 0.56878(12) 0.59318(17) 0.0242(4) Uani d 1 . .
N N6 0.3851(3) 0.63253(13) 0.64322(17) 0.0288(4) Uani d 1 . .
H H6A 0.392(4) 0.6297(19) 0.712(3) 0.035 Uiso d 1 . .
H H6B 0.413(4) 0.679(2) 0.615(2) 0.035 Uiso d 1 . .
C C7 0.2992(3) 0.35278(14) 0.82352(17) 0.0255(4) Uani d 1 . .
C C8 0.3550(3) 0.27466(15) 0.80460(19) 0.0313(5) Uani d 1 . .
H H8 0.2958 0.2417 0.7571 0.038 Uiso calc 1 . .
C C9 0.4974(3) 0.24370(16) 0.8545(2) 0.0352(5) Uani d 1 . .
H H9 0.5354 0.1903 0.8402 0.042 Uiso calc 1 . .
C C10 0.5827(3) 0.29053(17) 0.9245(2) 0.0352(5) Uani d 1 . .
H H10 0.6777 0.2691 0.9599 0.042 Uiso calc 1 . .
C C11 0.5292(3) 0.3690(2) 0.9429(2) 0.0429(6) Uani d 1 . .
H H11 0.5883 0.4019 0.9904 0.051 Uiso calc 1 . .
C C12 0.3887(3) 0.39989(17) 0.8918(2) 0.0361(6) Uani d 1 . .
H H12 0.3540 0.4541 0.9041 0.043 Uiso calc 1 . .
C C13 -0.0172(3) 0.34112(18) 0.8124(2) 0.0361(6) Uani d 1 . .
H H13A -0.1190 0.3670 0.7847 0.054 Uiso calc 1 . .
H H13B -0.0203 0.3435 0.8869 0.054 Uiso calc 1 . .
H H13C -0.0133 0.2844 0.7904 0.054 Uiso calc 1 . .
C C14 0.1206(3) 0.36403(14) 0.45060(17) 0.0257(4) Uani d 1 . .
N N14 0.0540(3) 0.30718(12) 0.41871(16) 0.0310(4) Uani d 1 . .
C C15 0.251(3) 0.4906(6) 0.3229(3) 0.029(3) Uani d 0.6 A 1
C C16 0.3006(16) 0.4236(4) 0.2681(5) 0.025(2) Uani d 0.6 A 1
H H16 0.3422 0.3748 0.2974 0.030 Uiso calc 0.6 A 1
C C17 0.2816(10) 0.4371(4) 0.1618(5) 0.0346(15) Uani d 0.6 A 1
H H17 0.3135 0.3981 0.1121 0.042 Uiso calc 0.6 A 1
C C18 0.2137(10) 0.5107(4) 0.1371(5) 0.0366(17) Uani d 0.6 A 1
H H18 0.1893 0.5284 0.0698 0.044 Uiso calc 0.6 A 1
C C15A 0.246(4) 0.4989(10) 0.3229(3) 0.024(4) Uani d 0.4 B 2
C C16A 0.180(2) 0.5595(5) 0.2643(5) 0.025(2) Uani d 0.4 B 2
H H16A 0.1294 0.6078 0.2899 0.030 Uiso calc 0.4 B 2
C C17A 0.1963(15) 0.5398(6) 0.1596(6) 0.029(2) Uani d 0.4 B 2
H H17A 0.1595 0.5750 0.1069 0.035 Uiso calc 0.4 B 2
C C18A 0.2696(14) 0.4661(7) 0.1404(6) 0.032(2) Uani d 0.4 B 2
H H18A 0.2877 0.4439 0.0746 0.038 Uiso calc 0.4 B 2
C C19 0.3707(3) 0.63853(14) 0.43145(18) 0.0256(4) Uani d 1 . .
N N19 0.4186(3) 0.69712(13) 0.39337(16) 0.0298(4) 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
S1 0.0317(6) 0.0288(5) 0.0314(6) -0.0050(5) -0.0049(7) 0.0067(5)
S1A 0.0253(13) 0.0248(10) 0.0261(9) 0.0020(6) 0.0027(10) -0.0027(8)
N1 0.0238(8) 0.0243(9) 0.0269(9) -0.0001(7) -0.0007(7) -0.0006(7)
C1 0.0261(10) 0.0271(10) 0.0279(11) 0.0024(8) 0.0027(9) -0.0004(8)
C2 0.0183(9) 0.0223(9) 0.0311(11) 0.0022(8) 0.0001(8) 0.0025(8)
N2 0.0276(9) 0.0248(9) 0.0266(9) -0.0007(7) 0.0000(7) 0.0024(7)
C3 0.0199(9) 0.0236(10) 0.0276(10) 0.0018(9) -0.0015(8) 0.0009(8)
C4 0.0157(9) 0.0249(11) 0.0303(11) 0.0022(8) -0.0005(7) 0.0013(9)
C5 0.0190(9) 0.0246(10) 0.0298(10) 0.0012(9) 0.0002(8) 0.0012(8)
C6 0.0190(9) 0.0221(10) 0.0314(11) 0.0014(8) -0.0005(8) -0.0016(8)
N6 0.0314(9) 0.0257(10) 0.0293(10) -0.0028(8) -0.0022(8) -0.0013(8)
C7 0.0234(10) 0.0289(11) 0.0242(9) -0.0018(8) 0.0052(8) 0.0007(8)
C8 0.0296(11) 0.0290(11) 0.0355(12) -0.0022(9) -0.0070(9) -0.0009(9)
C9 0.0301(11) 0.0311(12) 0.0443(13) 0.0014(10) -0.0047(11) 0.0011(11)
C10 0.0246(10) 0.0491(15) 0.0319(11) -0.0009(10) -0.0018(9) 0.0025(11)
C11 0.0339(13) 0.0532(16) 0.0415(14) -0.0033(12) -0.0083(11) -0.0148(13)
C12 0.0335(12) 0.0384(14) 0.0364(12) 0.0008(10) -0.0007(10) -0.0108(11)
C13 0.0260(11) 0.0479(15) 0.0344(12) 0.0015(11) 0.0037(10) 0.0083(11)
C14 0.0245(9) 0.0252(10) 0.0273(10) 0.0023(8) -0.0004(8) 0.0028(9)
N14 0.0334(10) 0.0264(10) 0.0331(10) -0.0023(8) -0.0034(8) 0.0012(8)
C15 0.022(6) 0.027(4) 0.036(6) -0.011(3) -0.004(4) 0.009(3)
C16 0.023(3) 0.033(3) 0.020(3) 0.0021(19) 0.003(2) -0.0031(17)
C17 0.027(3) 0.049(4) 0.028(3) -0.006(3) -0.001(2) -0.003(3)
C18 0.029(3) 0.061(6) 0.020(3) -0.016(4) 0.001(3) 0.004(3)
C15A 0.017(7) 0.036(6) 0.020(6) 0.001(6) 0.004(6) -0.005(5)
C16A 0.023(3) 0.033(3) 0.020(3) 0.0021(19) 0.003(2) -0.0031(17)
C17A 0.027(3) 0.048(6) 0.012(4) 0.000(4) 0.003(3) -0.001(3)
C18A 0.022(4) 0.053(8) 0.020(4) 0.011(5) -0.001(3) 0.005(5)
C19 0.0224(9) 0.0251(10) 0.0293(10) 0.0005(8) -0.0009(9) -0.0030(9)
N19 0.0300(9) 0.0265(10) 0.0331(10) -0.0034(8) 0.0004(8) -0.0006(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C18 S1 C15 . . 93.0(4) ?
C18A S1A C15A . . 92.3(5) ?
C6 N1 C2 . . 118.95(19) ?
N2 C1 C7 . . 112.82(18) ?
N2 C1 C13 . . 109.13(19) ?
C7 C1 C13 . . 111.07(19) ?
N2 C1 H1 . . 107.9 ?
C7 C1 H1 . . 107.9 ?
C13 C1 H1 . . 107.9 ?
N1 C2 N2 . . 117.6(2) ?
N1 C2 C3 . . 122.0(2) ?
N2 C2 C3 . . 120.4(2) ?
C2 N2 C1 . . 122.9(2) ?
C2 N2 H2 . . 122(2) ?
C1 N2 H2 . . 115(2) ?
C4 C3 C14 . . 121.65(19) ?
C4 C3 C2 . . 119.4(2) ?
C14 C3 C2 . . 118.7(2) ?
C3 C4 C5 . . 118.08(19) ?
C3 C4 C15A . . 123.3(11) ?
C5 C4 C15A . . 118.6(11) ?
C3 C4 C15 . . 118.9(7) ?
C5 C4 C15 . . 123.0(7) ?
C4 C5 C19 . . 122.9(2) ?
C4 C5 C6 . . 118.7(2) ?
C19 C5 C6 . . 118.3(2) ?
N1 C6 N6 . . 116.7(2) ?
N1 C6 C5 . . 122.8(2) ?
N6 C6 C5 . . 120.5(2) ?
C6 N6 H6A . . 118(2) ?
C6 N6 H6B . . 125(2) ?
H6A N6 H6B . . 117(3) ?
C12 C7 C8 . . 118.5(2) ?
C12 C7 C1 . . 120.3(2) ?
C8 C7 C1 . . 121.1(2) ?
C7 C8 C9 . . 120.8(2) ?
C7 C8 H8 . . 119.6 ?
C9 C8 H8 . . 119.6 ?
C10 C9 C8 . . 120.1(2) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C9 C10 C11 . . 119.5(2) ?
C9 C10 H10 . . 120.2 ?
C11 C10 H10 . . 120.2 ?
C10 C11 C12 . . 120.1(2) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C7 C12 C11 . . 121.0(3) ?
C7 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C1 C13 H13A . . 109.5 ?
C1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N14 C14 C3 . . 177.1(2) ?
C16 C15 C4 . . 126.3(4) ?
C16 C15 S1 . . 111.5(3) ?
C4 C15 S1 . . 122.2(3) ?
C15 C16 C17 . . 110.9(5) ?
C15 C16 H16 . . 124.5 ?
C17 C16 H16 . . 124.5 ?
C18 C17 C16 . . 114.4(6) ?
C18 C17 H17 . . 122.8 ?
C16 C17 H17 . . 122.8 ?
C17 C18 S1 . . 110.1(6) ?
C17 C18 H18 . . 125.0 ?
S1 C18 H18 . . 125.0 ?
C16A C15A C4 . . 125.1(5) ?
C16A C15A S1A . . 112.8(3) ?
C4 C15A S1A . . 122.1(4) ?
C15A C16A C17A . . 109.9(6) ?
C15A C16A H16A . . 125.0 ?
C17A C16A H16A . . 125.0 ?
C18A C17A C16A . . 115.0(9) ?
C18A C17A H17A . . 122.5 ?
C16A C17A H17A . . 122.5 ?
C17A C18A S1A . . 110.0(8) ?
C17A C18A H18A . . 125.0 ?
S1A C18A H18A . . 125.0 ?
N19 C19 C5 . . 176.4(2) ?
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
S1 C18 . 1.708(4) ?
S1 C15 . 1.713(4) ?
S1A C18A . 1.707(4) ?
S1A C15A . 1.711(4) ?
N1 C6 . 1.339(3) ?
N1 C2 . 1.342(3) ?
C1 N2 . 1.465(3) ?
C1 C7 . 1.516(3) ?
C1 C13 . 1.526(3) ?
C1 H1 . 1.0000 ?
C2 N2 . 1.344(3) ?
C2 C3 . 1.434(3) ?
N2 H2 . 0.91(3) ?
C3 C4 . 1.399(3) ?
C3 C14 . 1.428(3) ?
C4 C5 . 1.404(3) ?
C4 C15A . 1.472(4) ?
C4 C15 . 1.477(3) ?
C5 C19 . 1.423(3) ?
C5 C6 . 1.429(3) ?
C6 N6 . 1.341(3) ?
N6 H6A . 0.91(3) ?
N6 H6B . 0.89(3) ?
C7 C12 . 1.382(3) ?
C7 C8 . 1.384(3) ?
C8 C9 . 1.398(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.377(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.384(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.392(4) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 N14 . 1.154(3) ?
C15 C16 . 1.377(4) ?
C16 C17 . 1.423(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.368(9) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C15A C16A . 1.368(4) ?
C16A C17A . 1.420(4) ?
C16A H16A . 0.9500 ?
C17A C18A . 1.369(13) ?
C17A H17A . 0.9500 ?
C18A H18A . 0.9500 ?
C19 N19 . 1.152(3) ?
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
N2 H2 N19 3_546 0.91(3) 2.28(3) 3.152(3) 163(3)
N6 H6B N14 3_556 0.89(3) 2.17(4) 3.033(3) 164(3)
N6 H6A Cg4 2_665 0.91(3) 2.62(4) 3.405(2) 145(3)
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 . . . . -176.22(19) ?
C6 N1 C2 C3 . . . . 2.5(3) ?
N1 C2 N2 C1 . . . . 2.4(3) ?
C3 C2 N2 C1 . . . . -176.30(19) ?
C7 C1 N2 C2 . . . . -90.5(2) ?
C13 C1 N2 C2 . . . . 145.6(2) ?
N1 C2 C3 C4 . . . . -2.2(3) ?
N2 C2 C3 C4 . . . . 176.47(18) ?
N1 C2 C3 C14 . . . . -176.64(19) ?
N2 C2 C3 C14 . . . . 2.0(3) ?
C14 C3 C4 C5 . . . . 174.0(2) ?
C2 C3 C4 C5 . . . . -0.3(3) ?
C14 C3 C4 C15A . . . . -4.1(12) ?
C2 C3 C4 C15A . . . . -178.4(11) ?
C14 C3 C4 C15 . . . . -8.0(9) ?
C2 C3 C4 C15 . . . . 177.7(8) ?
C3 C4 C5 C19 . . . . -179.6(2) ?
C15A C4 C5 C19 . . . . -1.4(11) ?
C15 C4 C5 C19 . . . . 2.4(9) ?
C3 C4 C5 C6 . . . . 2.2(3) ?
C15A C4 C5 C6 . . . . -179.5(11) ?
C15 C4 C5 C6 . . . . -175.7(8) ?
C2 N1 C6 N6 . . . . -179.01(19) ?
C2 N1 C6 C5 . . . . -0.4(3) ?
C4 C5 C6 N1 . . . . -2.0(3) ?
C19 C5 C6 N1 . . . . 179.74(19) ?
C4 C5 C6 N6 . . . . 176.58(19) ?
C19 C5 C6 N6 . . . . -1.6(3) ?
N2 C1 C7 C12 . . . . 126.2(2) ?
C13 C1 C7 C12 . . . . -110.9(3) ?
N2 C1 C7 C8 . . . . -56.0(3) ?
C13 C1 C7 C8 . . . . 66.9(3) ?
C12 C7 C8 C9 . . . . 0.9(4) ?
C1 C7 C8 C9 . . . . -176.9(2) ?
C7 C8 C9 C10 . . . . 0.9(4) ?
C8 C9 C10 C11 . . . . -1.7(4) ?
C9 C10 C11 C12 . . . . 0.8(4) ?
C8 C7 C12 C11 . . . . -1.8(4) ?
C1 C7 C12 C11 . . . . 176.0(2) ?
C10 C11 C12 C7 . . . . 1.0(4) ?
C3 C4 C15 C16 . . . . -42(2) ?
C5 C4 C15 C16 . . . . 135.4(17) ?
C15A C4 C15 C16 . . . . 17E1(3) ?
C3 C4 C15 S1 . . . . 136.5(12) ?
C5 C4 C15 S1 . . . . -46(2) ?
C15A C4 C15 S1 . . . . -1E1(2) ?
C18 S1 C15 C16 . . . . 0.1(16) ?
C18 S1 C15 C4 . . . . -179.0(17) ?
C4 C15 C16 C17 . . . . -179.8(17) ?
S1 C15 C16 C17 . . . . 1(2) ?
C15 C16 C17 C18 . . . . -2.2(17) ?
C16 C17 C18 S1 . . . . 2.3(10) ?
C15 S1 C18 C17 . . . . -1.3(10) ?
C3 C4 C15A C16A . . . . 130(2) ?
C5 C4 C15A C16A . . . . -48(4) ?
C15 C4 C15A C16A . . . . 17E1(3) ?
C3 C4 C15A S1A . . . . -50(3) ?
C5 C4 C15A S1A . . . . 132.2(18) ?
C15 C4 C15A S1A . . . . -1E1(2) ?
C18A S1A C15A C16A . . . . 0(2) ?
C18A S1A C15A C4 . . . . -180(2) ?
C4 C15A C16A C17A . . . . 179(2) ?
S1A C15A C16A C17A . . . . -1(3) ?
C15A C16A C17A C18A . . . . 1(2) ?
C16A C17A C18A S1A . . . . -1.2(15) ?
C15A S1A C18A C17A . . . . 0.6(15) ?
_cod_database_fobs_code 2022765