#------------------------------------------------------------------------------
#$Date: 2022-03-09 04:56:15 +0200 (Wed, 09 Mar 2022) $
#$Revision: 273552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/40/2244045.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_2244045
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 [Zn Cl3.19 I0.81]
;
_chemical_formula_moiety
;
2(C8 H9 N2 +), Cl3.19 I0.81 Zn 2-
;
_chemical_formula_sum            'C16 H18 Cl3.19 I0.81 N4 Zn'
_chemical_formula_weight         547.59
_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                100.305(7)
_cell_angle_beta                 110.910(7)
_cell_angle_gamma                90.955(6)
_cell_formula_units_Z            2
_cell_length_a                   9.4588(6)
_cell_length_b                   10.8892(8)
_cell_length_c                   10.8343(9)
_cell_measurement_reflns_used    6804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.664
_cell_measurement_theta_min      2.142
_cell_volume                     1021.67(14)
_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
;
SHELXL-2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 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  0.0275
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21436
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.250
_diffrn_reflns_theta_min         1.908
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis Pro (Rigaku OD, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       prism
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         10105
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0438
_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)+(0.0358P)²+1.1052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                8082
_reflns_number_total             10105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zn2015sup1.cif
_cod_data_source_block           I
_cod_database_code               2244045
_shelx_estimated_absorpt_t_min   0.247
_shelx_estimated_absorpt_t_max   0.600
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 0.6600(2) 0.6614(2) 0.1111(2) 0.0248(4) Uani d 1 . .
H H11 0.646426 0.711007 0.044607 0.030 Uiso calc 1 A 1
N N12 0.7941(2) 0.62397(18) 0.1886(2) 0.0252(4) Uani d 1 . .
C C12 0.9412(3) 0.6546(3) 0.1804(3) 0.0357(5) Uani d 1 . .
H H12A 0.946281 0.605948 0.096999 0.053 Uiso calc 1 . .
H H12B 1.022688 0.634282 0.258022 0.053 Uiso calc 1 . .
H H12C 0.953186 0.744278 0.180683 0.053 Uiso calc 1 . .
C C13 0.7715(2) 0.5545(2) 0.2710(2) 0.0263(4) Uani d 1 . .
H H13 0.847038 0.517102 0.333981 0.032 Uiso calc 1 B 1
N N13A 0.6223(2) 0.54728(18) 0.2485(2) 0.0233(4) Uani d 0.855(17) C 1
C C13A 0.6223(2) 0.54728(18) 0.2485(2) 0.0233(4) Uani d 0.145(17) C 2
C C14 0.5420(3) 0.4899(2) 0.3113(3) 0.0303(5) Uani d 1 . .
H H14 0.592227 0.444246 0.379171 0.036 Uiso calc 1 C 1
C C15 0.3917(3) 0.5003(2) 0.2739(3) 0.0334(5) Uani d 1 . .
H H15 0.335840 0.463471 0.317513 0.040 Uiso calc 1 . .
C C16 0.3147(3) 0.5662(2) 0.1692(3) 0.0324(5) Uani d 1 . .
H H16 0.208174 0.571172 0.143478 0.039 Uiso calc 1 . .
C C17 0.3906(2) 0.6215(2) 0.1063(3) 0.0273(4) Uani d 1 . .
H H17 0.338477 0.664132 0.036158 0.033 Uiso calc 1 C 1
C C17A 0.5491(2) 0.61438(19) 0.1470(2) 0.0222(4) Uani d 0.855(17) C 1
N N17A 0.5491(2) 0.61438(19) 0.1470(2) 0.0222(4) Uani d 0.145(17) C 2
C C21 0.2953(3) 0.9033(2) 0.3100(3) 0.0312(5) Uani d 1 . .
H H21 0.197680 0.902835 0.316380 0.037 Uiso calc 1 C 1
N N22 0.3346(2) 0.9439(2) 0.2132(2) 0.0312(4) Uani d 1 . .
C C22 0.2337(4) 0.9986(3) 0.1032(3) 0.0476(8) Uani d 1 . .
H H22A 0.201246 1.076857 0.140803 0.071 Uiso calc 1 . .
H H22B 0.144421 0.939600 0.049935 0.071 Uiso calc 1 . .
H H22C 0.288028 1.015842 0.045426 0.071 Uiso calc 1 . .
C C23 0.4809(3) 0.9309(2) 0.2357(2) 0.0286(4) Uani d 1 . .
H H23 0.535049 0.952375 0.182601 0.034 Uiso calc 1 C 1
N N23A 0.5377(2) 0.88212(18) 0.34650(19) 0.0228(4) Uani d 0.855(17) C 1
C C23A 0.5377(2) 0.88212(18) 0.34650(19) 0.0228(4) Uani d 0.145(17) C 2
C C24 0.6857(3) 0.8517(2) 0.4121(3) 0.0324(5) Uani d 1 . .
H H24 0.763660 0.864674 0.378530 0.039 Uiso calc 1 C 1
C C25 0.7145(4) 0.8036(3) 0.5241(3) 0.0417(7) Uani d 1 . .
H H25 0.813962 0.781557 0.569003 0.050 Uiso calc 1 . .
C C26 0.6008(4) 0.7853(3) 0.5760(3) 0.0435(7) Uani d 1 . .
H H26 0.625542 0.752176 0.655778 0.052 Uiso calc 1 . .
C C27 0.4577(4) 0.8137(2) 0.5151(3) 0.0377(6) Uani d 1 . .
H H27 0.381785 0.800864 0.550997 0.045 Uiso calc 1 C 1
C C27A 0.4226(3) 0.8635(2) 0.3958(2) 0.0254(4) Uani d 0.855(17) C 1
N N27A 0.4226(3) 0.8635(2) 0.3958(2) 0.0254(4) Uani d 0.145(17) C 2
Zn Zn1 0.83992(3) 0.19500(3) 0.25185(3) 0.02399(7) Uani d 1 . .
Cl Cl1 0.58526(6) 0.19206(6) 0.13225(6) 0.02775(11) Uani d 1 . .
Cl Cl2 0.9808(5) 0.2984(5) 0.1553(5) 0.02266(7) Uani d 0.3034(15) . .
I I2 1.00082(4) 0.30678(4) 0.14728(5) 0.02266(7) Uani d 0.6966(15) . .
Cl Cl3 0.90002(15) -0.00570(10) 0.25354(14) 0.03234(17) Uani d 0.9489(12) . .
I I3 0.8998(9) -0.0326(4) 0.2395(9) 0.03234(17) Uani d 0.0511(12) . .
Cl Cl4 0.88891(13) 0.30928(11) 0.46268(11) 0.03401(18) Uani d 0.9343(12) . .
I I4 0.8998(6) 0.3042(5) 0.4976(3) 0.03401(18) Uani d 0.0657(12) . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
0 -1 0 0.1811
0 2 1 0.1762
1 -1 -3 0.2949
-1 0 0 0.0834
1 0 0 0.1157
1 -1 1 0.1764
-1 1 -1 0.1656
0 -1 1 0.2411
2 -1 -3 0.2812
0 1 -1 0.2635
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
N17A C11 N12 . . 107.2(2) ?
C17A C11 N12 . . 107.2(2) ?
C17A C11 H11 . . 126.4 ?
N12 C11 H11 . . 126.4 ?
C13 N12 C11 . . 110.52(19) ?
C13 N12 C12 . . 125.2(2) ?
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 ?
N12 C13 C13A . . 107.4(2) ?
N12 C13 N13A . . 107.4(2) ?
N12 C13 H13 . . 126.3 ?
N13A C13 H13 . . 126.3 ?
C13 N13A C14 . . 129.9(2) ?
C13 N13A C17A . . 108.77(19) ?
C14 N13A C17A . . 121.32(19) ?
C13 C13A C14 . . 129.9(2) ?
C13 C13A N17A . . 108.77(19) ?
C14 C13A N17A . . 121.32(19) ?
C15 C14 N13A . . 118.6(2) ?
C15 C14 C13A . . 118.6(2) ?
C15 C14 H14 . . 120.7 ?
N13A C14 H14 . . 120.7 ?
C14 C15 C16 . . 120.9(2) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C17 C16 C15 . . 121.3(2) ?
C17 C16 H16 . . 119.4 ?
C15 C16 H16 . . 119.4 ?
C16 C17 N17A . . 118.5(2) ?
C16 C17 C17A . . 118.5(2) ?
C16 C17 H17 . . 120.7 ?
C17A C17 H17 . . 120.7 ?
C11 C17A N13A . . 106.19(18) ?
C11 C17A C17 . . 134.5(2) ?
N13A C17A C17 . . 119.4(2) ?
C11 N17A C13A . . 106.19(18) ?
C11 N17A C17 . . 134.5(2) ?
C13A N17A C17 . . 119.4(2) ?
N27A C21 N22 . . 107.2(2) ?
C27A C21 N22 . . 107.2(2) ?
C27A C21 H21 . . 126.4 ?
N22 C21 H21 . . 126.4 ?
C23 N22 C21 . . 110.1(2) ?
C23 N22 C22 . . 124.1(3) ?
C21 N22 C22 . . 125.7(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 . . 107.6(2) ?
N22 C23 N23A . . 107.6(2) ?
N22 C23 H23 . . 126.2 ?
N23A C23 H23 . . 126.2 ?
C23 N23A C27A . . 109.2(2) ?
C23 N23A C24 . . 129.8(2) ?
C27A N23A C24 . . 121.1(2) ?
C23 C23A N27A . . 109.2(2) ?
C23 C23A C24 . . 129.8(2) ?
N27A C23A C24 . . 121.1(2) ?
C25 C24 N23A . . 118.2(3) ?
C25 C24 C23A . . 118.2(3) ?
C25 C24 H24 . . 120.9 ?
N23A C24 H24 . . 120.9 ?
C24 C25 C26 . . 121.6(3) ?
C24 C25 H25 . . 119.2 ?
C26 C25 H25 . . 119.2 ?
C27 C26 C25 . . 121.4(3) ?
C27 C26 H26 . . 119.3 ?
C25 C26 H26 . . 119.3 ?
C26 C27 N27A . . 118.6(3) ?
C26 C27 C27A . . 118.6(3) ?
C26 C27 H27 . . 120.7 ?
C27A C27 H27 . . 120.7 ?
C21 C27A N23A . . 105.9(2) ?
C21 C27A C27 . . 135.0(2) ?
N23A C27A C27 . . 119.1(2) ?
C21 N27A C23A . . 105.9(2) ?
C21 N27A C27 . . 135.0(2) ?
C23A N27A C27 . . 119.1(2) ?
Cl3 Zn1 Cl4 . . 112.60(5) y
Cl3 Zn1 Cl1 . . 108.40(4) y
Cl4 Zn1 Cl1 . . 107.71(4) y
Cl3 Zn1 Cl2 . . 110.84(13) y
Cl4 Zn1 Cl2 . . 106.83(14) y
Cl1 Zn1 Cl2 . . 110.41(12) y
Cl3 Zn1 I3 . . 3.2(2) ?
Cl4 Zn1 I3 . . 115.8(2) y
Cl1 Zn1 I3 . . 106.36(19) y
Cl2 Zn1 I3 . . 109.7(2) y
Cl3 Zn1 I4 . . 107.23(14) y
Cl4 Zn1 I4 . . 5.44(15) ?
Cl1 Zn1 I4 . . 109.51(13) y
Cl2 Zn1 I4 . . 110.37(19) y
I3 Zn1 I4 . . 110.4(2) y
Cl3 Zn1 I2 . . 109.83(4) y
Cl4 Zn1 I2 . . 106.78(4) y
Cl1 Zn1 I2 . . 111.54(2) y
Cl2 Zn1 I2 . . 1.24(13) ?
I3 Zn1 I2 . . 108.8(2) y
I4 Zn1 I2 . . 110.22(13) 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 N17A . 1.363(3) ?
C11 C17A . 1.363(3) ?
C11 N12 . 1.364(3) ?
C11 H11 . 0.9500 ?
N12 C13 . 1.338(3) ?
N12 C12 . 1.462(3) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C13A . 1.341(3) ?
C13 N13A . 1.341(3) ?
C13 H13 . 0.9500 ?
N13A C14 . 1.392(3) ?
N13A C17A . 1.408(3) ?
C13A C14 . 1.392(3) ?
C13A N17A . 1.408(3) ?
C14 C15 . 1.345(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.432(4) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.350(4) ?
C16 H16 . 0.9500 ?
C17 N17A . 1.411(3) ?
C17 C17A . 1.411(3) ?
C17 H17 . 0.9500 ?
C21 N27A . 1.365(4) ?
C21 C27A . 1.365(4) ?
C21 N22 . 1.368(4) ?
C21 H21 . 0.9500 ?
N22 C23 . 1.332(3) ?
N22 C22 . 1.465(3) ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 C23A . 1.338(3) ?
C23 N23A . 1.338(3) ?
C23 H23 . 0.9500 ?
N23A C27A . 1.400(3) ?
N23A C24 . 1.401(3) ?
C23A N27A . 1.400(3) ?
C23A C24 . 1.401(3) ?
C24 C25 . 1.348(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.406(5) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.347(5) ?
C26 H26 . 0.9500 ?
C27 N27A . 1.422(4) ?
C27 C27A . 1.422(4) ?
C27 H27 . 0.9500 ?
Zn1 Cl3 . 2.2689(10) y
Zn1 Cl4 . 2.2780(11) y
Zn1 Cl1 . 2.2884(6) y
Zn1 Cl2 . 2.346(3) y
Zn1 I3 . 2.542(4) y
Zn1 I4 . 2.568(3) y
Zn1 I2 . 2.5969(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 I4 2_766 0.95 2.88 3.349(5) 111.5 yes
C12 H12B Cl4 2_766 0.98 2.78 3.562(3) 136.9 yes
C12 H12C Cl3 1_565 0.98 2.80 3.698(3) 152.5 yes
C11 H11 Cl1 2_665 0.95 2.72 3.484(2) 138.1 yes
C22 H22B I2 2_665 0.98 3.06 3.946(3) 150.6 yes
C22 H22C I3 2_665 0.98 3.00 3.562(9) 117.4 yes
C23 H23 Cl1 1_565 0.95 2.83 3.486(3) 127.4 yes
C24 H24 Cl3 1_565 0.95 2.71 3.579(3) 151.8 yes
C27 H27 Cl4 2_666 0.95 2.75 3.624(3) 152.8 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 . . . . 0.4(3) ?
C17A C11 N12 C13 . . . . 0.4(3) ?
N17A C11 N12 C12 . . . . 179.7(2) ?
C17A C11 N12 C12 . . . . 179.7(2) ?
C11 N12 C13 C13A . . . . -0.6(3) ?
C12 N12 C13 C13A . . . . -179.8(2) ?
C11 N12 C13 N13A . . . . -0.6(3) ?
C12 N12 C13 N13A . . . . -179.8(2) ?
N12 C13 N13A C14 . . . . -177.5(2) ?
N12 C13 N13A C17A . . . . 0.4(3) ?
N12 C13 C13A C14 . . . . -177.5(2) ?
N12 C13 C13A N17A . . . . 0.4(3) ?
C13 N13A C14 C15 . . . . 177.2(2) ?
C17A N13A C14 C15 . . . . -0.5(3) ?
C13 C13A C14 C15 . . . . 177.2(2) ?
N17A C13A C14 C15 . . . . -0.5(3) ?
N13A C14 C15 C16 . . . . 1.6(4) ?
C13A C14 C15 C16 . . . . 1.6(4) ?
C14 C15 C16 C17 . . . . -1.0(4) ?
C15 C16 C17 N17A . . . . -0.8(4) ?
C15 C16 C17 C17A . . . . -0.8(4) ?
N12 C11 C17A N13A . . . . -0.1(2) ?
N12 C11 C17A C17 . . . . 178.9(2) ?
C13 N13A C17A C11 . . . . -0.2(2) ?
C14 N13A C17A C11 . . . . 177.9(2) ?
C13 N13A C17A C17 . . . . -179.4(2) ?
C14 N13A C17A C17 . . . . -1.3(3) ?
C16 C17 C17A C11 . . . . -177.1(2) ?
C16 C17 C17A N13A . . . . 1.9(3) ?
N12 C11 N17A C13A . . . . -0.1(2) ?
N12 C11 N17A C17 . . . . 178.9(2) ?
C13 C13A N17A C11 . . . . -0.2(2) ?
C14 C13A N17A C11 . . . . 177.9(2) ?
C13 C13A N17A C17 . . . . -179.4(2) ?
C14 C13A N17A C17 . . . . -1.3(3) ?
C16 C17 N17A C11 . . . . -177.1(2) ?
C16 C17 N17A C13A . . . . 1.9(3) ?
N27A C21 N22 C23 . . . . 0.0(3) ?
C27A C21 N22 C23 . . . . 0.0(3) ?
N27A C21 N22 C22 . . . . -177.8(2) ?
C27A C21 N22 C22 . . . . -177.8(2) ?
C21 N22 C23 C23A . . . . 0.0(3) ?
C22 N22 C23 C23A . . . . 177.8(2) ?
C21 N22 C23 N23A . . . . 0.0(3) ?
C22 N22 C23 N23A . . . . 177.8(2) ?
N22 C23 N23A C27A . . . . 0.1(3) ?
N22 C23 N23A C24 . . . . -179.5(2) ?
N22 C23 C23A N27A . . . . 0.1(3) ?
N22 C23 C23A C24 . . . . -179.5(2) ?
C23 N23A C24 C25 . . . . 179.6(2) ?
C27A N23A C24 C25 . . . . 0.2(3) ?
C23 C23A C24 C25 . . . . 179.6(2) ?
N27A C23A C24 C25 . . . . 0.2(3) ?
N23A C24 C25 C26 . . . . -0.8(4) ?
C23A C24 C25 C26 . . . . -0.8(4) ?
C24 C25 C26 C27 . . . . 0.8(4) ?
C25 C26 C27 N27A . . . . -0.1(4) ?
C25 C26 C27 C27A . . . . -0.1(4) ?
N22 C21 C27A N23A . . . . 0.1(2) ?
N22 C21 C27A C27 . . . . 178.8(3) ?
C23 N23A C27A C21 . . . . -0.1(2) ?
C24 N23A C27A C21 . . . . 179.5(2) ?
C23 N23A C27A C27 . . . . -179.1(2) ?
C24 N23A C27A C27 . . . . 0.5(3) ?
C26 C27 C27A C21 . . . . -179.1(3) ?
C26 C27 C27A N23A . . . . -0.5(3) ?
N22 C21 N27A C23A . . . . 0.1(2) ?
N22 C21 N27A C27 . . . . 178.8(3) ?
C23 C23A N27A C21 . . . . -0.1(2) ?
C24 C23A N27A C21 . . . . 179.5(2) ?
C23 C23A N27A C27 . . . . -179.1(2) ?
C24 C23A N27A C27 . . . . 0.5(3) ?
C26 C27 N27A C21 . . . . -179.1(3) ?
C26 C27 N27A C23A . . . . -0.5(3) ?

_cod_database_fobs_code 2244045
