#------------------------------------------------------------------------------
#$Date: 2022-03-09 04:56:15 +0200 (Wed, 09 Mar 2022) $
#$Revision: 273552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/40/2244046.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_2244046
loop_
_publ_author_name
'Vassilyeva, Olga Yu.'
'Buvaylo, Elena A.'
'Kokozay, Vladimir N.'
'Skelton, Brian W.'
_publ_section_title
;
 Organic--inorganic hybrid mixed-halide ZnII and CdII
 tetrahalometallates with the 2-methylimidazo[1,5-a]pyridinium
 cation
;
_journal_coeditor_code           ZN2015
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022002420
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
;
(C8 H9 N2)2 [Cd Br2.42 Cl1.58]
;
_chemical_formula_moiety
;
2(C8 H9 N2 +), Br2.42 Cd Cl1.58 2-
;
_chemical_formula_sum            'C16 H18 Br2.42 Cd Cl1.58 N4'
_chemical_formula_weight         628.14
_chemical_name_systematic
;
Bis(2-methylimidazo[1,5-a]pyridinium) dibromidodichloridozincate(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                99.620(5)
_cell_angle_beta                 110.413(5)
_cell_angle_gamma                90.827(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5172(5)
_cell_length_b                   10.8293(6)
_cell_length_c                   10.9697(6)
_cell_measurement_reflns_used    6082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.906
_cell_measurement_theta_min      2.479
_cell_volume                     1041.45(11)
_computing_cell_refinement
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_data_collection
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_data_reduction
;
CrysAlis Pro (Rigaku OD, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae et al, 2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.703
_diffrn_reflns_theta_min         2.015
_exptl_absorpt_coefficient_mu    5.900
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis Pro (Rigaku OD, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_description       plate
_exptl_crystal_F_000             603
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.769
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6879
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0551
_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/[σ²(Fo²)+(0.0190P)²+0.3916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                5371
_reflns_number_total             6879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zn2015sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1041.45(10)
_cod_database_code               2244046
_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   0.225
_shelx_estimated_absorpt_t_max   0.576
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C11 0.6551(3) 0.6498(2) 0.1036(3) 0.0215(6) Uani d 1 . .
H H11 0.643060 0.698431 0.036699 0.026 Uiso calc 1 A 1
N N12 0.7851(3) 0.6065(2) 0.1763(2) 0.0203(5) Uani d 1 . .
C C12 0.9297(3) 0.6271(3) 0.1610(3) 0.0269(7) Uani d 1 . .
H H12A 0.988955 0.697944 0.228531 0.040 Uiso calc 1 . .
H H12B 0.912731 0.645988 0.072888 0.040 Uiso calc 1 . .
H H12C 0.984506 0.551360 0.171451 0.040 Uiso calc 1 . .
C C13 0.7613(3) 0.5408(2) 0.2620(3) 0.0208(6) Uani d 1 . .
H H13 0.834623 0.500985 0.323175 0.025 Uiso calc 1 B 1
N N13A 0.6145(3) 0.5421(2) 0.2452(3) 0.0199(6) Uani d 0.73(2) C 1
C C13A 0.6145(3) 0.5421(2) 0.2452(3) 0.0199(6) Uani d 0.27(2) C 2
C C14 0.5319(4) 0.4908(3) 0.3114(3) 0.0274(7) Uani d 1 . .
H H14 0.579079 0.444386 0.378932 0.033 Uiso calc 1 C 1
C C15 0.3853(4) 0.5089(3) 0.2773(4) 0.0329(8) Uani d 1 . .
H H15 0.328458 0.476488 0.322639 0.039 Uiso calc 1 . .
C C16 0.3130(4) 0.5764(3) 0.1734(4) 0.0313(7) Uani d 1 . .
H H16 0.208509 0.586480 0.150273 0.038 Uiso calc 1 . .
C C17 0.3887(3) 0.6259(2) 0.1076(3) 0.0243(6) Uani d 1 . .
H H17 0.339129 0.669834 0.038431 0.029 Uiso calc 1 C 1
C C17A 0.5446(3) 0.6103(2) 0.1446(3) 0.0197(6) Uani d 0.73(2) C 1
N N17A 0.5446(3) 0.6103(2) 0.1446(3) 0.0197(6) Uani d 0.27(2) C 2
C C21 0.3022(3) 0.8993(2) 0.3242(3) 0.0221(6) Uani d 1 . .
H H21 0.207038 0.901456 0.334175 0.027 Uiso calc 1 D 1
N N22 0.3367(3) 0.9351(2) 0.2233(2) 0.0219(5) Uani d 1 . .
C C22 0.2316(4) 0.9859(3) 0.1121(3) 0.0309(7) Uani d 1 . .
H H22A 0.285214 1.008631 0.056212 0.046 Uiso calc 1 . .
H H22B 0.190771 1.060694 0.146702 0.046 Uiso calc 1 . .
H H22C 0.149190 0.922204 0.059430 0.046 Uiso calc 1 . .
C C23 0.4808(4) 0.9189(2) 0.2403(3) 0.0225(6) Uani d 1 . .
H H23 0.531495 0.936507 0.183524 0.027 Uiso calc 1 E 1
N N23A 0.5413(3) 0.8728(2) 0.3535(2) 0.0181(5) Uani d 0.75(2) F 1
C C23A 0.5413(3) 0.8728(2) 0.3535(2) 0.0181(5) Uani d 0.25(2) F 2
C C24 0.6873(3) 0.8389(3) 0.4152(3) 0.0250(6) Uani d 1 . .
H H24 0.762633 0.847636 0.378149 0.030 Uiso calc 1 F 1
C C25 0.7187(4) 0.7935(3) 0.5287(3) 0.0285(7) Uani d 1 . .
H H25 0.816635 0.768429 0.570170 0.034 Uiso calc 1 . .
C C26 0.6081(4) 0.7824(3) 0.5877(3) 0.0285(7) Uani d 1 . .
H H26 0.634114 0.752055 0.668515 0.034 Uiso calc 1 . .
C C27 0.4670(4) 0.8146(2) 0.5297(3) 0.0252(7) Uani d 1 . .
H H27 0.393603 0.807294 0.569120 0.030 Uiso calc 1 F 1
C C27A 0.4298(3) 0.8598(2) 0.4078(3) 0.0211(6) Uani d 0.75(2) F 1
N N27A 0.4298(3) 0.8598(2) 0.4078(3) 0.0211(6) Uani d 0.25(2) F 2
Cd Cd1 0.84620(2) 0.18609(2) 0.25086(2) 0.01928(6) Uani d 1 . .
Br Br1 0.5610(3) 0.1881(11) 0.1247(10) 0.0222(4) Uani d 0.417(2) . .
Cl Cl1 0.5727(5) 0.1844(19) 0.1340(18) 0.0222(4) Uani d 0.583(2) . .
Br Br2 1.0021(2) 0.2985(2) 0.1431(2) 0.02319(16) Uani d 0.857(2) . .
Cl Cl2 1.003(3) 0.291(3) 0.155(3) 0.02319(16) Uani d 0.143(2) . .
Br Br3 0.9014(7) -0.04313(18) 0.2368(6) 0.0262(2) Uani d 0.558(2) . .
Cl Cl3 0.902(2) -0.0282(6) 0.2367(19) 0.0262(2) Uani d 0.442(2) . .
Br Br4 0.8962(4) 0.31677(16) 0.48575(14) 0.0245(3) Uani d 0.590(2) . .
Cl Cl4 0.8977(14) 0.2952(7) 0.4831(5) 0.0245(3) Uani d 0.410(2) . .
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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 2 0.0991
-1 0 -2 0.0697
1 1 0 0.0964
0 1 1 0.0542
0 -1 -1 0.0527
-1 0 0 0.1049
0 3 -4 0.094
-1 1 -1 0.0896
1 -1 1 0.1654
3 0 -2 0.1375
0 -1 2 0.2327
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
N12 C11 N17A . . 107.3(2) ?
N12 C11 C17A . . 107.3(2) ?
N12 C11 H11 . . 126.3 ?
C17A C11 H11 . . 126.3 ?
C13 N12 C11 . . 110.5(2) ?
C13 N12 C12 . . 125.2(3) ?
C11 N12 C12 . . 124.3(2) ?
N12 C12 H12A . . 109.5 ?
N12 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N12 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C13A C13 N12 . . 107.4(3) ?
N13A C13 N12 . . 107.4(3) ?
N13A C13 H13 . . 126.3 ?
N12 C13 H13 . . 126.3 ?
C13 N13A C14 . . 130.7(3) ?
C13 N13A C17A . . 108.6(2) ?
C14 N13A C17A . . 120.8(2) ?
C13 C13A C14 . . 130.7(3) ?
C13 C13A N17A . . 108.6(2) ?
C14 C13A N17A . . 120.8(2) ?
C15 C14 N13A . . 118.6(3) ?
C15 C14 C13A . . 118.6(3) ?
C15 C14 H14 . . 120.7 ?
N13A C14 H14 . . 120.7 ?
C14 C15 C16 . . 120.8(3) ?
C14 C15 H15 . . 119.6 ?
C16 C15 H15 . . 119.6 ?
C17 C16 C15 . . 122.0(3) ?
C17 C16 H16 . . 119.0 ?
C15 C16 H16 . . 119.0 ?
C16 C17 N17A . . 117.9(3) ?
C16 C17 C17A . . 117.9(3) ?
C16 C17 H17 . . 121.1 ?
C17A C17 H17 . . 121.1 ?
C11 C17A N13A . . 106.3(2) ?
C11 C17A C17 . . 133.9(3) ?
N13A C17A C17 . . 119.9(2) ?
C11 N17A C13A . . 106.3(2) ?
C11 N17A C17 . . 133.9(3) ?
C13A N17A C17 . . 119.9(2) ?
N27A C21 N22 . . 107.5(3) ?
C27A C21 N22 . . 107.5(3) ?
C27A C21 H21 . . 126.2 ?
N22 C21 H21 . . 126.2 ?
C23 N22 C21 . . 110.2(2) ?
C23 N22 C22 . . 124.3(3) ?
C21 N22 C22 . . 125.5(3) ?
N22 C22 H22A . . 109.5 ?
N22 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
N22 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N22 C23 C23A . . 107.3(2) ?
N22 C23 N23A . . 107.3(2) ?
N22 C23 H23 . . 126.3 ?
N23A C23 H23 . . 126.3 ?
C23 N23A C24 . . 130.4(3) ?
C23 N23A C27A . . 108.7(3) ?
C24 N23A C27A . . 120.9(2) ?
C23 C23A C24 . . 130.4(3) ?
C23 C23A N27A . . 108.7(3) ?
C24 C23A N27A . . 120.9(2) ?
C25 C24 N23A . . 118.6(3) ?
C25 C24 C23A . . 118.6(3) ?
C25 C24 H24 . . 120.7 ?
N23A C24 H24 . . 120.7 ?
C24 C25 C26 . . 121.6(3) ?
C24 C25 H25 . . 119.2 ?
C26 C25 H25 . . 119.2 ?
C27 C26 C25 . . 120.6(3) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C26 C27 N27A . . 118.9(3) ?
C26 C27 C27A . . 118.9(3) ?
C26 C27 H27 . . 120.5 ?
C27A C27 H27 . . 120.5 ?
C21 C27A N23A . . 106.2(2) ?
C21 C27A C27 . . 134.4(3) ?
N23A C27A C27 . . 119.4(3) ?
C21 N27A C23A . . 106.2(2) ?
C21 N27A C27 . . 134.4(3) ?
C23A N27A C27 . . 119.4(3) ?
Cl3 Cd1 Cl2 . . 107.3(10) y
Cl3 Cd1 Cl1 . . 106.1(7) y
Cl2 Cd1 Cl1 . . 114.9(9) y
Cl3 Cd1 Cl4 . . 112.7(5) y
Cl2 Cd1 Cl4 . . 109.6(9) y
Cl1 Cd1 Cl4 . . 106.3(6) y
Cl3 Cd1 Br3 . . 1.0(6) ?
Cl2 Cd1 Br3 . . 108.4(9) y
Cl1 Cd1 Br3 . . 105.3(5) y
Cl4 Cd1 Br3 . . 112.4(2) y
Cl3 Cd1 Br1 . . 107.0(5) y
Cl2 Cd1 Br1 . . 113.4(8) y
Cl1 Cd1 Br1 . . 1.5(7) ?
Cl4 Cd1 Br1 . . 106.9(4) y
Br3 Cd1 Br1 . . 106.2(3) y
Cl3 Cd1 Br2 . . 108.3(5) y
Cl2 Cd1 Br2 . . 2.1(8) ?
Cl1 Cd1 Br2 . . 112.8(5) y
Cl4 Cd1 Br2 . . 110.6(2) y
Br3 Cd1 Br2 . . 109.34(14) y
Br1 Cd1 Br2 . . 111.3(3) y
Cl3 Cd1 Br4 . . 117.3(5) y
Cl2 Cd1 Br4 . . 106.6(9) y
Cl1 Cd1 Br4 . . 104.9(5) y
Cl4 Cd1 Br4 . . 4.6(2) ?
Br3 Cd1 Br4 . . 117.00(15) y
Br1 Cd1 Br4 . . 105.4(3) y
Br2 Cd1 Br4 . . 107.57(8) y
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
C11 N12 . 1.356(4) ?
C11 N17A . 1.368(4) ?
C11 C17A . 1.368(4) ?
C11 H11 . 0.9500 ?
N12 C13 . 1.345(4) ?
N12 C12 . 1.462(3) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C13A . 1.345(4) ?
C13 N13A . 1.345(4) ?
C13 H13 . 0.9500 ?
N13A C14 . 1.404(4) ?
N13A C17A . 1.408(4) ?
C13A C14 . 1.404(4) ?
C13A N17A . 1.408(4) ?
C14 C15 . 1.339(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.433(5) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.344(4) ?
C16 H16 . 0.9500 ?
C17 N17A . 1.415(4) ?
C17 C17A . 1.415(4) ?
C17 H17 . 0.9500 ?
C21 N27A . 1.366(4) ?
C21 C27A . 1.366(4) ?
C21 N22 . 1.369(4) ?
C21 H21 . 0.9500 ?
N22 C23 . 1.337(4) ?
N22 C22 . 1.477(4) ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 C23A . 1.357(4) ?
C23 N23A . 1.357(4) ?
C23 H23 . 0.9500 ?
N23A C24 . 1.402(4) ?
N23A C27A . 1.402(3) ?
C23A C24 . 1.402(4) ?
C23A N27A . 1.402(3) ?
C24 C25 . 1.353(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.427(4) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.350(4) ?
C26 H26 . 0.9500 ?
C27 N27A . 1.431(4) ?
C27 C27A . 1.431(4) ?
C27 H27 . 0.9500 ?
Cd1 Cl3 . 2.380(4) y
Cd1 Cl2 . 2.460(5) y
Cd1 Cl1 . 2.467(3) y
Cd1 Cl4 . 2.497(4) y
Cd1 Br3 . 2.5353(12) y
Cd1 Br1 . 2.5834(17) y
Cd1 Br2 . 2.5950(5) y
Cd1 Br4 . 2.6029(11) y
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
C11 H11 Br1 2_665 0.95 2.61 3.401(9) 140.9 yes
C12 H12B Br2 2_765 0.98 2.90 3.820(3) 155.9 yes
C12 H12C Br2 . 0.98 2.72 3.621(4) 153.4 yes
C13 H13 Br4 . 0.95 2.83 3.666(4) 147.7 yes
C13 H13 Br4 2_766 0.95 3.09 3.577(4) 113.2 yes
C17 H17 Br1 2_665 0.95 2.92 3.649(12) 134.3 yes
C21 H21 Br3 1_465 0.95 2.84 3.685(6) 148.8 yes
C23 H23 Br1 1_565 0.95 2.93 3.541(12) 122.8 yes
C24 H24 Br3 1_565 0.95 2.75 3.627(6) 154.5 yes
C27 H27 Br4 2_666 0.95 2.87 3.657(4) 140.9 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
N17A C11 N12 C13 . . . . 0.0(3) ?
C17A C11 N12 C13 . . . . 0.0(3) ?
N17A C11 N12 C12 . . . . 179.1(2) ?
C17A C11 N12 C12 . . . . 179.1(2) ?
C11 N12 C13 C13A . . . . -0.3(3) ?
C12 N12 C13 C13A . . . . -179.3(2) ?
C11 N12 C13 N13A . . . . -0.3(3) ?
C12 N12 C13 N13A . . . . -179.3(2) ?
N12 C13 N13A C14 . . . . -178.2(3) ?
N12 C13 N13A C17A . . . . 0.4(3) ?
N12 C13 C13A C14 . . . . -178.2(3) ?
N12 C13 C13A N17A . . . . 0.4(3) ?
C13 N13A C14 C15 . . . . 178.1(3) ?
C17A N13A C14 C15 . . . . -0.4(4) ?
C13 C13A C14 C15 . . . . 178.1(3) ?
N17A C13A C14 C15 . . . . -0.4(4) ?
N13A C14 C15 C16 . . . . 1.5(4) ?
C13A C14 C15 C16 . . . . 1.5(4) ?
C14 C15 C16 C17 . . . . -1.1(5) ?
C15 C16 C17 N17A . . . . -0.5(4) ?
C15 C16 C17 C17A . . . . -0.5(4) ?
N12 C11 C17A N13A . . . . 0.2(3) ?
N12 C11 C17A C17 . . . . 179.7(3) ?
C13 N13A C17A C11 . . . . -0.4(3) ?
C14 N13A C17A C11 . . . . 178.3(2) ?
C13 N13A C17A C17 . . . . -179.9(2) ?
C14 N13A C17A C17 . . . . -1.2(4) ?
C16 C17 C17A C11 . . . . -177.8(3) ?
C16 C17 C17A N13A . . . . 1.6(4) ?
N12 C11 N17A C13A . . . . 0.2(3) ?
N12 C11 N17A C17 . . . . 179.7(3) ?
C13 C13A N17A C11 . . . . -0.4(3) ?
C14 C13A N17A C11 . . . . 178.3(2) ?
C13 C13A N17A C17 . . . . -179.9(2) ?
C14 C13A N17A C17 . . . . -1.2(4) ?
C16 C17 N17A C11 . . . . -177.8(3) ?
C16 C17 N17A C13A . . . . 1.6(4) ?
N27A C21 N22 C23 . . . . 0.3(3) ?
C27A C21 N22 C23 . . . . 0.3(3) ?
N27A C21 N22 C22 . . . . -179.0(2) ?
C27A C21 N22 C22 . . . . -179.0(2) ?
C21 N22 C23 C23A . . . . -0.3(3) ?
C22 N22 C23 C23A . . . . 179.0(2) ?
C21 N22 C23 N23A . . . . -0.3(3) ?
C22 N22 C23 N23A . . . . 179.0(2) ?
N22 C23 N23A C24 . . . . 179.5(2) ?
N22 C23 N23A C27A . . . . 0.2(3) ?
N22 C23 C23A C24 . . . . 179.5(2) ?
N22 C23 C23A N27A . . . . 0.2(3) ?
C23 N23A C24 C25 . . . . -179.4(3) ?
C27A N23A C24 C25 . . . . -0.1(4) ?
C23 C23A C24 C25 . . . . -179.4(3) ?
N27A C23A C24 C25 . . . . -0.1(4) ?
N23A C24 C25 C26 . . . . -1.5(4) ?
C23A C24 C25 C26 . . . . -1.5(4) ?
C24 C25 C26 C27 . . . . 1.5(4) ?
C25 C26 C27 N27A . . . . 0.1(4) ?
C25 C26 C27 C27A . . . . 0.1(4) ?
N22 C21 C27A N23A . . . . -0.2(3) ?
N22 C21 C27A C27 . . . . 178.5(3) ?
C23 N23A C27A C21 . . . . 0.0(3) ?
C24 N23A C27A C21 . . . . -179.4(2) ?
C23 N23A C27A C27 . . . . -178.9(2) ?
C24 N23A C27A C27 . . . . 1.7(4) ?
C26 C27 C27A C21 . . . . 179.8(3) ?
C26 C27 C27A N23A . . . . -1.7(4) ?
N22 C21 N27A C23A . . . . -0.2(3) ?
N22 C21 N27A C27 . . . . 178.5(3) ?
C23 C23A N27A C21 . . . . 0.0(3) ?
C24 C23A N27A C21 . . . . -179.4(2) ?
C23 C23A N27A C27 . . . . -178.9(2) ?
C24 C23A N27A C27 . . . . 1.7(4) ?
C26 C27 N27A C21 . . . . 179.8(3) ?
C26 C27 N27A C23A . . . . -1.7(4) ?

_cod_database_fobs_code 2244046
