#------------------------------------------------------------------------------
#$Date: 2022-03-09 04:56:15 +0200 (Wed, 09 Mar 2022) $
#$Revision: 273552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/40/2244047.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_2244047
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 Cl3.90 I0.10]'
_chemical_formula_moiety         '2(C8 H9 N2 +), Cd Cl3.90 I0.10 2-'
_chemical_formula_sum            'C16 H18 Cd Cl3.9 I0.1 N4'
_chemical_formula_weight         529.69
_chemical_name_systematic
;
Bis(2-methylimidazo[1,5-a]pyridinium) trichloridoiodidozincate(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                99.209(3)
_cell_angle_beta                 110.746(3)
_cell_angle_gamma                90.837(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4304(3)
_cell_length_b                   10.7968(3)
_cell_length_c                   10.7565(3)
_cell_measurement_reflns_used    10758
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.209
_cell_measurement_theta_min      4.16
_cell_volume                     1007.97(6)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18506
_diffrn_reflns_theta_full        67.281
_diffrn_reflns_theta_max         67.281
_diffrn_reflns_theta_min         4.160
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.693
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis Pro (Rigaku OD, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       needle
_exptl_crystal_F_000             523
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3581
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+0.6373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                3309
_reflns_number_total             3581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zn2015sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        1007.97(5)
_cod_original_formula_sum        'C16 H18 Cd Cl3.90 I0.10 N4'
_cod_database_code               2244047
_shelx_estimated_absorpt_t_min   0.120
_shelx_estimated_absorpt_t_max   0.591
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 0.6607(3) 0.6542(3) 0.1045(3) 0.0263(6) Uani d 1 . .
H H11 0.649443 0.704261 0.037015 0.032 Uiso calc 1 A 1
N N12 0.7924(3) 0.6108(2) 0.1810(2) 0.0254(5) Uani d 1 . .
C C12 0.9396(3) 0.6325(3) 0.1681(3) 0.0326(7) Uani d 1 . .
H H12A 1.010714 0.681187 0.252843 0.049 Uiso calc 1 . .
H H12B 0.926939 0.679406 0.094506 0.049 Uiso calc 1 . .
H H12C 0.979688 0.551513 0.148316 0.049 Uiso calc 1 . .
C C13 0.7667(3) 0.5435(3) 0.2662(3) 0.0279(6) Uani d 1 . .
H H13 0.840247 0.503253 0.329448 0.034 Uiso calc 1 B 1
N N13A 0.6172(3) 0.5435(2) 0.2456(3) 0.0273(7) Uani d 0.72(3) C 1
C C13A 0.6172(3) 0.5435(2) 0.2456(3) 0.0273(7) Uani d 0.28(3) C 2
C C14 0.5312(4) 0.4912(3) 0.3101(3) 0.0371(7) Uani d 1 . .
H H14 0.577624 0.444977 0.380184 0.045 Uiso calc 1 C 1
C C15 0.3812(4) 0.5080(3) 0.2705(4) 0.0409(8) Uani d 1 . .
H H15 0.321888 0.473974 0.314089 0.049 Uiso calc 1 . .
C C16 0.3102(4) 0.5760(3) 0.1644(4) 0.0367(7) Uani d 1 . .
H H16 0.204106 0.585364 0.137727 0.044 Uiso calc 1 . .
C C17 0.3904(3) 0.6272(3) 0.1010(3) 0.0303(6) Uani d 1 . .
H H17 0.342153 0.672136 0.030121 0.036 Uiso calc 1 C 1
C C17A 0.5482(3) 0.6124(3) 0.1428(3) 0.0263(7) Uani d 0.72(3) C 1
N N17A 0.5482(3) 0.6124(3) 0.1428(3) 0.0263(7) Uani d 0.28(3) C 2
C C21 0.2961(3) 0.8984(3) 0.3210(3) 0.0300(6) Uani d 1 . .
H H21 0.200250 0.899221 0.331504 0.036 Uiso calc 1 D 1
N N22 0.3296(3) 0.9360(2) 0.2187(2) 0.0307(5) Uani d 1 . .
C C22 0.2224(4) 0.9883(3) 0.1069(3) 0.0408(8) Uani d 1 . .
H H22A 0.276822 1.018014 0.053509 0.061 Uiso calc 1 . .
H H22B 0.175995 1.058734 0.143448 0.061 Uiso calc 1 . .
H H22C 0.142796 0.922893 0.049311 0.061 Uiso calc 1 . .
C C23 0.4755(4) 0.9209(3) 0.2355(3) 0.0302(6) Uani d 1 . .
H H23 0.525500 0.939492 0.177260 0.036 Uiso calc 1 E 1
N N23A 0.5383(3) 0.8745(2) 0.3502(2) 0.0271(6) Uani d 0.81(3) F 1
C C23A 0.5383(3) 0.8745(2) 0.3502(2) 0.0271(6) Uani d 0.19(3) F 2
C C24 0.6866(3) 0.8419(3) 0.4123(3) 0.0323(7) Uani d 1 . .
H H24 0.761877 0.851903 0.374101 0.039 Uiso calc 1 F 1
C C25 0.7201(4) 0.7958(3) 0.5286(3) 0.0365(7) Uani d 1 . .
H H25 0.819879 0.771912 0.571491 0.044 Uiso calc 1 . .
C C26 0.6093(4) 0.7825(3) 0.5874(3) 0.0372(7) Uani d 1 . .
H H26 0.636663 0.751661 0.670001 0.045 Uiso calc 1 . .
C C27 0.4657(4) 0.8128(3) 0.5282(3) 0.0323(7) Uani d 1 . .
H H27 0.392058 0.803067 0.568133 0.039 Uiso calc 1 F 1
C C27A 0.4262(3) 0.8595(3) 0.4050(3) 0.0269(7) Uani d 0.81(3) F 1
N N27A 0.4262(3) 0.8595(3) 0.4050(3) 0.0269(7) Uani d 0.19(3) F 2
Cd Cd1 0.84479(2) 0.18596(2) 0.25036(2) 0.02670(9) Uani d 1 . .
Cl Cl1 0.56777(8) 0.18525(7) 0.12937(7) 0.03186(16) Uani d 1 . .
Cl Cl2 0.9928(4) 0.2964(3) 0.1472(4) 0.0282(3) Uani d 0.9008(15) . .
I I2 1.0135(10) 0.3068(9) 0.1370(10) 0.0282(3) Uani d 0.0992(15) . .
Cl Cl3 0.90087(9) -0.03537(7) 0.23842(8) 0.03669(18) Uani d 1 . .
Cl Cl4 0.89426(8) 0.30982(7) 0.47693(7) 0.03601(18) Uani d 1 . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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 -1 1 0.019
-1 1 -1 0.0214
2 -1 0 0.0321
0 1 1 0.1097
-1 0 0 0.0261
2 0 0 0.0179
-1 -1 -2 0.1071
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 . . 107.1(3) ?
N12 C11 C17A . . 107.1(3) ?
N12 C11 H11 . . 126.4 ?
C17A C11 H11 . . 126.4 ?
C13 N12 C11 . . 110.5(2) ?
C13 N12 C12 . . 125.3(3) ?
C11 N12 C12 . . 124.2(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 ?
N12 C13 C13A . . 107.3(3) ?
N12 C13 N13A . . 107.3(3) ?
N12 C13 H13 . . 126.3 ?
N13A C13 H13 . . 126.3 ?
C13 N13A C17A . . 108.5(2) ?
C13 N13A C14 . . 131.1(3) ?
C17A N13A C14 . . 120.4(3) ?
C13 C13A N17A . . 108.5(2) ?
C13 C13A C14 . . 131.1(3) ?
N17A C13A C14 . . 120.4(3) ?
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 . . 121.1(3) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C17 C16 C15 . . 121.4(3) ?
C17 C16 H16 . . 119.3 ?
C15 C16 H16 . . 119.3 ?
C16 C17 N17A . . 118.2(3) ?
C16 C17 C17A . . 118.2(3) ?
C16 C17 H17 . . 120.9 ?
C17A C17 H17 . . 120.9 ?
C11 C17A N13A . . 106.5(2) ?
C11 C17A C17 . . 133.2(3) ?
N13A C17A C17 . . 120.3(3) ?
C11 N17A C13A . . 106.5(2) ?
C11 N17A C17 . . 133.2(3) ?
C13A N17A C17 . . 120.3(3) ?
N27A C21 N22 . . 106.9(3) ?
C27A C21 N22 . . 106.9(3) ?
C27A C21 H21 . . 126.6 ?
N22 C21 H21 . . 126.6 ?
C23 N22 C21 . . 110.5(3) ?
C23 N22 C22 . . 124.4(3) ?
C21 N22 C22 . . 125.1(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 . . 107.4(3) ?
N22 C23 N23A . . 107.4(3) ?
N22 C23 H23 . . 126.3 ?
N23A C23 H23 . . 126.3 ?
C23 N23A C24 . . 130.1(3) ?
C23 N23A C27A . . 108.4(3) ?
C24 N23A C27A . . 121.5(3) ?
C23 C23A C24 . . 130.1(3) ?
C23 C23A N27A . . 108.4(3) ?
C24 C23A N27A . . 121.5(3) ?
C25 C24 N23A . . 118.1(3) ?
C25 C24 C23A . . 118.1(3) ?
C25 C24 H24 . . 120.9 ?
N23A C24 H24 . . 120.9 ?
C24 C25 C26 . . 121.3(3) ?
C24 C25 H25 . . 119.3 ?
C26 C25 H25 . . 119.3 ?
C27 C26 C25 . . 121.2(3) ?
C27 C26 H26 . . 119.4 ?
C25 C26 H26 . . 119.4 ?
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 . . 106.9(3) ?
C21 C27A C27 . . 134.1(3) ?
N23A C27A C27 . . 119.0(3) ?
C21 N27A C23A . . 106.9(3) ?
C21 N27A C27 . . 134.1(3) ?
C23A N27A C27 . . 119.0(3) ?
Cl3 Cd1 Cl2 . . 109.94(9) y
Cl3 Cd1 Cl4 . . 116.91(3) y
Cl2 Cd1 Cl4 . . 106.67(9) y
Cl3 Cd1 Cl1 . . 105.93(3) y
Cl2 Cd1 Cl1 . . 112.21(9) y
Cl4 Cd1 Cl1 . . 105.20(3) y
Cl3 Cd1 I2 . . 109.2(2) y
Cl2 Cd1 I2 . . 0.9(3) ?
Cl4 Cd1 I2 . . 106.7(2) y
Cl1 Cd1 I2 . . 113.0(2) 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 . 1.362(4) ?
C11 N17A . 1.363(4) ?
C11 C17A . 1.363(4) ?
C11 H11 . 0.9500 ?
N12 C13 . 1.338(4) ?
N12 C12 . 1.462(4) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C13A . 1.347(4) ?
C13 N13A . 1.347(4) ?
C13 H13 . 0.9500 ?
N13A C17A . 1.402(4) ?
N13A C14 . 1.402(4) ?
C13A N17A . 1.402(4) ?
C13A C14 . 1.402(4) ?
C14 C15 . 1.350(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.425(5) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.348(5) ?
C16 H16 . 0.9500 ?
C17 N17A . 1.413(4) ?
C17 C17A . 1.413(4) ?
C17 H17 . 0.9500 ?
C21 N27A . 1.360(4) ?
C21 C27A . 1.360(4) ?
C21 N22 . 1.364(4) ?
C21 H21 . 0.9500 ?
N22 C23 . 1.338(4) ?
N22 C22 . 1.470(4) ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 C23A . 1.346(4) ?
C23 N23A . 1.346(4) ?
C23 H23 . 0.9500 ?
N23A C24 . 1.398(4) ?
N23A C27A . 1.399(4) ?
C23A C24 . 1.398(4) ?
C23A N27A . 1.399(4) ?
C24 C25 . 1.355(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.416(5) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.347(5) ?
C26 H26 . 0.9500 ?
C27 N27A . 1.420(4) ?
C27 C27A . 1.420(4) ?
C27 H27 . 0.9500 ?
Cd1 Cl3 . 2.4481(8) y
Cd1 Cl2 . 2.4654(16) y
Cd1 Cl4 . 2.4655(7) y
Cd1 Cl1 . 2.4710(7) y
Cd1 I2 . 2.747(4) 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
C13 H13 Cl4 . 0.95 2.77 3.597(3) 146.4 yes
C12 H12A Cl4 2_766 0.98 2.71 3.520(3) 140.8 yes
C12 H12C Cl2 . 0.98 2.76 3.652(5) 152.2 yes
C11 H11 Cl1 2_665 0.95 2.64 3.412(3) 138.5 yes
C17 H17 Cl1 2_665 0.95 2.81 3.560(3) 136.9 yes
C21 H21 Cl3 1_465 0.95 2.78 3.623(3) 147.7 yes
C23 H23 Cl1 1_565 0.95 2.83 3.447(3) 123.4 yes
C24 H24 Cl3 1_565 0.95 2.68 3.568(3) 154.9 yes
C27 H27 Cl4 2_666 0.95 2.79 3.605(3) 144.0 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 . . . . -0.2(3) ?
C17A C11 N12 C13 . . . . -0.2(3) ?
N17A C11 N12 C12 . . . . 178.3(3) ?
C17A C11 N12 C12 . . . . 178.3(3) ?
C11 N12 C13 C13A . . . . -0.3(3) ?
C12 N12 C13 C13A . . . . -178.7(2) ?
C11 N12 C13 N13A . . . . -0.3(3) ?
C12 N12 C13 N13A . . . . -178.7(2) ?
N12 C13 N13A C17A . . . . 0.6(3) ?
N12 C13 N13A C14 . . . . -177.6(3) ?
N12 C13 C13A N17A . . . . 0.6(3) ?
N12 C13 C13A C14 . . . . -177.6(3) ?
C13 N13A C14 C15 . . . . 178.5(3) ?
C17A N13A C14 C15 . . . . 0.4(4) ?
C13 C13A C14 C15 . . . . 178.5(3) ?
N17A C13A C14 C15 . . . . 0.4(4) ?
N13A C14 C15 C16 . . . . 0.7(5) ?
C13A C14 C15 C16 . . . . 0.7(5) ?
C14 C15 C16 C17 . . . . -0.9(5) ?
C15 C16 C17 N17A . . . . -0.2(5) ?
C15 C16 C17 C17A . . . . -0.2(5) ?
N12 C11 C17A N13A . . . . 0.5(3) ?
N12 C11 C17A C17 . . . . 179.7(3) ?
C13 N13A C17A C11 . . . . -0.7(3) ?
C14 N13A C17A C11 . . . . 177.8(3) ?
C13 N13A C17A C17 . . . . -180.0(2) ?
C14 N13A C17A C17 . . . . -1.5(4) ?
C16 C17 C17A C11 . . . . -177.7(3) ?
C16 C17 C17A N13A . . . . 1.4(4) ?
N12 C11 N17A C13A . . . . 0.5(3) ?
N12 C11 N17A C17 . . . . 179.7(3) ?
C13 C13A N17A C11 . . . . -0.7(3) ?
C14 C13A N17A C11 . . . . 177.8(3) ?
C13 C13A N17A C17 . . . . -180.0(2) ?
C14 C13A N17A C17 . . . . -1.5(4) ?
C16 C17 N17A C11 . . . . -177.7(3) ?
C16 C17 N17A C13A . . . . 1.4(4) ?
N27A C21 N22 C23 . . . . 0.5(3) ?
C27A C21 N22 C23 . . . . 0.5(3) ?
N27A C21 N22 C22 . . . . -178.3(3) ?
C27A C21 N22 C22 . . . . -178.3(3) ?
C21 N22 C23 C23A . . . . -0.7(3) ?
C22 N22 C23 C23A . . . . 178.1(3) ?
C21 N22 C23 N23A . . . . -0.7(3) ?
C22 N22 C23 N23A . . . . 178.1(3) ?
N22 C23 N23A C24 . . . . 179.8(3) ?
N22 C23 N23A C27A . . . . 0.5(3) ?
N22 C23 C23A C24 . . . . 179.8(3) ?
N22 C23 C23A N27A . . . . 0.5(3) ?
C23 N23A C24 C25 . . . . -179.5(3) ?
C27A N23A C24 C25 . . . . -0.4(4) ?
C23 C23A C24 C25 . . . . -179.5(3) ?
N27A C23A C24 C25 . . . . -0.4(4) ?
N23A C24 C25 C26 . . . . -1.0(4) ?
C23A C24 C25 C26 . . . . -1.0(4) ?
C24 C25 C26 C27 . . . . 1.4(5) ?
C25 C26 C27 N27A . . . . -0.4(4) ?
C25 C26 C27 C27A . . . . -0.4(4) ?
N22 C21 C27A N23A . . . . -0.2(3) ?
N22 C21 C27A C27 . . . . 178.7(3) ?
C23 N23A C27A C21 . . . . -0.2(3) ?
C24 N23A C27A C21 . . . . -179.6(2) ?
C23 N23A C27A C27 . . . . -179.3(3) ?
C24 N23A C27A C27 . . . . 1.4(4) ?
C26 C27 C27A C21 . . . . -179.7(3) ?
C26 C27 C27A N23A . . . . -1.0(4) ?
N22 C21 N27A C23A . . . . -0.2(3) ?
N22 C21 N27A C27 . . . . 178.7(3) ?
C23 C23A N27A C21 . . . . -0.2(3) ?
C24 C23A N27A C21 . . . . -179.6(2) ?
C23 C23A N27A C27 . . . . -179.3(3) ?
C24 C23A N27A C27 . . . . 1.4(4) ?
C26 C27 N27A C21 . . . . -179.7(3) ?
C26 C27 N27A C23A . . . . -1.0(4) ?

_cod_database_fobs_code 2244047
