#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/74/2017482.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_2017482
loop_
_publ_author_name
'Rotondo, Archimede'
'Bruno, Giuseppe'
'Nicoló, Francesco'
'Tresoldi, Giuseppe'
'Di Pietro, Santo'
_publ_section_title
;
 Dithioether ligands containing a 2,6-disubstituted pyridine linker
 with two thioether-heterocycle arms
;
_journal_coeditor_code           KU3018
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o15
_journal_page_last               o19
_journal_paper_doi               10.1107/S0108270109051543
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H17 N5 S2 , 0.5C5 H12'
_chemical_formula_moiety         'C17 H17 N5 S2 , 0.5C5 H12'
_chemical_formula_sum            'C19.5 H23 N5 S2'
_chemical_formula_weight         391.57
_chemical_name_systematic
;
2,6-bis(4-methyl-2-pyrimidylthiomethyl)pyridine n-pentane hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.910(10)
_cell_angle_beta                 99.800(10)
_cell_angle_gamma                97.310(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4070(10)
_cell_length_b                   11.1000(10)
_cell_length_c                   12.4280(10)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.66
_cell_volume                     990.56(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
XP (Bruker, 2007), ORTEP-3 for Windows (Farrugia, 1997) and
Mercury
(Macrae et al.,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST (Nardelli, 1995), enCIFer (Allen
et al.,  2004)
and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33717
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laminar
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0726P)²+0.4726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                3265
_reflns_number_total             3758
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ku3018.cif
_cod_data_source_block           III
_cod_original_cell_volume        990.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2017482
_cod_database_fobs_code          2017482
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.9382(3) 0.15960(19) 0.96401(15) 0.0510(5) Uani d . 1 . .
C C2 0.7564(3) 0.1613(2) 0.94648(17) 0.0460(5) Uani d . 1 . .
N N3 0.6503(3) 0.1712(3) 1.02074(16) 0.0697(7) Uani d . 1 . .
C C4 0.7405(4) 0.1821(4) 1.1251(2) 0.0837(10) Uani d . 1 . .
H H4 0.6725 0.1901 1.1812 0.1 Uiso calc R 1 . .
C C5 0.9245(4) 0.1822(3) 1.1531(2) 0.0683(7) Uani d . 1 . .
H H5 0.9826 0.1907 1.2265 0.082 Uiso calc R 1 . .
C C6 1.0234(3) 0.1695(2) 1.06967(18) 0.0521(5) Uani d . 1 . .
C C7 1.2256(4) 0.1672(3) 1.0913(2) 0.0745(8) Uani d . 1 . .
H H7A 1.2685 0.1578 1.0227 0.112 Uiso calc PR 0.5 . .
H H7B 1.252 0.0999 1.1311 0.112 Uiso calc PR 0.5 . .
H H7C 1.2876 0.2426 1.1342 0.112 Uiso calc PR 0.5 . .
H H7D 1.2702 0.1757 1.1693 0.112 Uiso calc PR 0.5 . .
H H7E 1.2867 0.2336 1.0609 0.112 Uiso calc PR 0.5 . .
H H7F 1.2511 0.0909 1.0578 0.112 Uiso calc PR 0.5 . .
S S8 0.65672(8) 0.14776(6) 0.80548(4) 0.05184(19) Uani d . 1 . .
C C9 0.4180(3) 0.1429(3) 0.8144(2) 0.0722(8) Uani d . 1 . .
H H9A 0.3763 0.0679 0.8425 0.087 Uiso calc R 1 . .
H H9B 0.405 0.2112 0.8665 0.087 Uiso calc R 1 . .
C C10 0.2970(3) 0.1484(2) 0.70631(17) 0.0443(5) Uani d . 1 . .
N N11 0.3650(2) 0.12554(16) 0.61433(14) 0.0402(4) Uani d . 1 . .
C C12 0.2550(3) 0.13007(16) 0.51799(15) 0.0354(4) Uani d . 1 . .
C C13 0.0777(3) 0.15861(19) 0.51114(18) 0.0441(5) Uani d . 1 . .
H H13 0.0058 0.1634 0.4431 0.053 Uiso calc R 1 . .
C C14 0.0084(3) 0.1799(2) 0.60647(19) 0.0478(5) Uani d . 1 . .
H H14 -0.1114 0.1978 0.6035 0.057 Uiso calc R 1 . .
C C15 0.1189(3) 0.1742(2) 0.70537(19) 0.0483(5) Uani d . 1 . .
H H15 0.0751 0.1875 0.7708 0.058 Uiso calc R 1 . .
C C16 0.3296(3) 0.09541(19) 0.41621(16) 0.0413(5) Uani d . 1 . .
H H16A 0.2394 0.1063 0.3529 0.05 Uiso calc R 1 . .
H H16B 0.3403 0.0089 0.4116 0.05 Uiso calc R 1 . .
S S17 0.54963(7) 0.17802(5) 0.40567(4) 0.04757(19) Uani d . 1 . .
C C18 0.4948(3) 0.3233(2) 0.37982(16) 0.0421(5) Uani d . 1 . .
N N19 0.6433(3) 0.4008(2) 0.37106(19) 0.0613(5) Uani d . 1 . .
C C20 0.6088(4) 0.5123(3) 0.3541(3) 0.0736(8) Uani d . 1 . .
H H20 0.7072 0.5705 0.3478 0.088 Uiso calc R 1 . .
C C21 0.4365(4) 0.5465(2) 0.3455(2) 0.0660(7) Uani d . 1 . .
H H21 0.4174 0.6258 0.3341 0.079 Uiso calc R 1 . .
C C22 0.2928(3) 0.4590(2) 0.35437(19) 0.0513(5) Uani d . 1 . .
N N23 0.3217(2) 0.34502(16) 0.37121(14) 0.0433(4) Uani d . 1 . .
C C24 0.0991(4) 0.4863(3) 0.3481(3) 0.0794(9) Uani d . 1 . .
H H24A 0.0195 0.4139 0.3564 0.119 Uiso calc PR 0.5 . .
H H24B 0.0572 0.5124 0.2781 0.119 Uiso calc PR 0.5 . .
H H24C 0.0962 0.5501 0.4059 0.119 Uiso calc PR 0.5 . .
H H24D 0.0958 0.5704 0.3371 0.119 Uiso calc PR 0.5 . .
H H24E 0.0581 0.4718 0.4155 0.119 Uiso calc PR 0.5 . .
H H24F 0.0191 0.4341 0.2877 0.119 Uiso calc PR 0.5 . .
C C25 0.5713(13) 0.4956(16) 0.9793(11) 0.152(4) Uani d PDU 0.5 A -1
H H25A 0.4727 0.4958 1.0205 0.229 Uiso calc PR 0.5 A -1
H H25B 0.5584 0.4176 0.9353 0.229 Uiso calc PR 0.5 A -1
H H25C 0.5657 0.559 0.9323 0.229 Uiso calc PR 0.5 A -1
C C26 0.7596(16) 0.519(2) 1.0596(11) 0.207(5) Uani d PDU 0.5 A -1
H H26A 0.782 0.602 1.0964 0.248 Uiso calc PR 0.5 A -1
H H26B 0.7583 0.4634 1.1152 0.248 Uiso calc PR 0.5 A -1
C C27 0.9128(14) 0.498(2) 0.9949(13) 0.205(4) Uani d PDU 0.5 A -1
H H27A 0.8809 0.4165 0.9534 0.246 Uiso calc PR 0.5 A -1
H H27B 0.9145 0.5561 0.9422 0.246 Uiso calc PR 0.5 A -1
C C28 1.1064(15) 0.5078(19) 1.0615(12) 0.208(4) Uani d PDU 0.5 A -1
H H28A 1.1085 0.4457 1.111 0.25 Uiso calc PR 0.5 A -1
H H28B 1.1377 0.5872 1.1061 0.25 Uiso calc PR 0.5 A -1
C C29 1.2531(16) 0.493(2) 0.9900(14) 0.192(6) Uani d PDU 0.5 A -1
H H29A 1.2525 0.5543 0.9411 0.288 Uiso calc PR 0.5 A -1
H H29B 1.2259 0.413 0.9478 0.288 Uiso calc PR 0.5 A -1
H H29C 1.373 0.5014 1.0363 0.288 Uiso calc PR 0.5 A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
S S 0.1246 0.1234 '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
C2 N1 C6 . . 116.3(2) ?
N3 C2 N1 . . 127.4(2) ?
N3 C2 S8 . . 119.47(17) ?
N1 C2 S8 . . 113.09(16) ?
C2 N3 C4 . . 114.5(2) ?
N3 C4 C5 . . 123.4(2) ?
N3 C4 H4 . . 118.3 ?
C5 C4 H4 . . 118.3 ?
C4 C5 C6 . . 117.8(2) ?
C4 C5 H5 . . 121.1 ?
C6 C5 H5 . . 121.1 ?
N1 C6 C5 . . 120.4(2) ?
N1 C6 C7 . . 117.3(2) ?
C5 C6 C7 . . 122.2(2) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C7 H7D . . 109.5 ?
H7A C7 H7D . . 141.1 ?
H7B C7 H7D . . 56.3 ?
H7C C7 H7D . . 56.3 ?
C6 C7 H7E . . 109.5 ?
H7A C7 H7E . . 56.3 ?
H7B C7 H7E . . 141.1 ?
H7C C7 H7E . . 56.3 ?
H7D C7 H7E . . 109.5 ?
C6 C7 H7F . . 109.5 ?
H7A C7 H7F . . 56.3 ?
H7B C7 H7F . . 56.3 ?
H7C C7 H7F . . 141.1 ?
H7D C7 H7F . . 109.5 ?
H7E C7 H7F . . 109.5 ?
C2 S8 C9 . . 100.22(11) ?
C10 C9 S8 . . 113.04(17) ?
C10 C9 H9A . . 109 ?
S8 C9 H9A . . 109 ?
C10 C9 H9B . . 109 ?
S8 C9 H9B . . 109 ?
H9A C9 H9B . . 107.8 ?
N11 C10 C15 . . 122.91(19) ?
N11 C10 C9 . . 118.33(19) ?
C15 C10 C9 . . 118.8(2) ?
C12 N11 C10 . . 117.80(17) ?
N11 C12 C13 . . 122.35(18) ?
N11 C12 C16 . . 116.63(17) ?
C13 C12 C16 . . 120.93(17) ?
C14 C13 C12 . . 119.20(19) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
C15 C14 C13 . . 118.9(2) ?
C15 C14 H14 . . 120.5 ?
C13 C14 H14 . . 120.5 ?
C14 C15 C10 . . 118.8(2) ?
C14 C15 H15 . . 120.6 ?
C10 C15 H15 . . 120.6 ?
C12 C16 S17 . . 116.60(14) ?
C12 C16 H16A . . 108.1 ?
S17 C16 H16A . . 108.1 ?
C12 C16 H16B . . 108.1 ?
S17 C16 H16B . . 108.1 ?
H16A C16 H16B . . 107.3 ?
C18 S17 C16 . . 102.86(10) ?
N23 C18 N19 . . 127.6(2) ?
N23 C18 S17 . . 120.06(16) ?
N19 C18 S17 . . 112.35(17) ?
C20 N19 C18 . . 114.3(2) ?
N19 C20 C21 . . 123.6(2) ?
N19 C20 H20 . . 118.2 ?
C21 C20 H20 . . 118.2 ?
C20 C21 C22 . . 117.3(2) ?
C20 C21 H21 . . 121.4 ?
C22 C21 H21 . . 121.4 ?
N23 C22 C21 . . 121.0(2) ?
N23 C22 C24 . . 116.9(2) ?
C21 C22 C24 . . 122.0(2) ?
C18 N23 C22 . . 116.20(19) ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C22 C24 H24D . . 109.5 ?
H24A C24 H24D . . 141.1 ?
H24B C24 H24D . . 56.3 ?
H24C C24 H24D . . 56.3 ?
C22 C24 H24E . . 109.5 ?
H24A C24 H24E . . 56.3 ?
H24B C24 H24E . . 141.1 ?
H24C C24 H24E . . 56.3 ?
H24D C24 H24E . . 109.5 ?
C22 C24 H24F . . 109.5 ?
H24A C24 H24F . . 56.3 ?
H24B C24 H24F . . 56.3 ?
H24C C24 H24F . . 141.1 ?
H24D C24 H24F . . 109.5 ?
H24E C24 H24F . . 109.5 ?
C27 C26 C25 . . 109.0(7) ?
C27 C26 H26A . . 109.9 ?
C25 C26 H26A . . 109.9 ?
C27 C26 H26B . . 109.9 ?
C25 C26 H26B . . 109.9 ?
H26A C26 H26B . . 108.3 ?
C28 C27 C26 . . 116.4(7) ?
C28 C27 H27A . . 108.2 ?
C26 C27 H27A . . 108.2 ?
C28 C27 H27B . . 108.2 ?
C26 C27 H27B . . 108.2 ?
H27A C27 H27B . . 107.3 ?
C27 C28 C29 . . 113.1(7) ?
C27 C28 H28A . . 109 ?
C29 C28 H28A . . 109 ?
C27 C28 H28B . . 109 ?
C29 C28 H28B . . 109 ?
H28A C28 H28B . . 107.8 ?
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
N1 C2 . 1.329(3) ?
N1 C6 . 1.343(3) ?
C2 N3 . 1.315(3) ?
C2 S8 . 1.765(2) ?
N3 C4 . 1.340(3) ?
C4 C5 . 1.348(4) ?
C4 H4 . 0.93 ?
C5 C6 . 1.374(3) ?
C5 H5 . 0.93 ?
C6 C7 . 1.480(4) ?
C7 H7A . 0.96 ?
C7 H7B . 0.96 ?
C7 H7C . 0.96 ?
C7 H7D . 0.96 ?
C7 H7E . 0.96 ?
C7 H7F . 0.96 ?
S8 C9 . 1.785(3) ?
C9 C10 . 1.494(3) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 N11 . 1.339(3) ?
C10 C15 . 1.384(3) ?
N11 C12 . 1.338(2) ?
C12 C13 . 1.381(3) ?
C12 C16 . 1.498(3) ?
C13 C14 . 1.379(3) ?
C13 H13 . 0.93 ?
C14 C15 . 1.368(3) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 S17 . 1.798(2) ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
S17 C18 . 1.760(2) ?
C18 N23 . 1.323(3) ?
C18 N19 . 1.334(3) ?
N19 C20 . 1.326(4) ?
C20 C21 . 1.367(4) ?
C20 H20 . 0.93 ?
C21 C22 . 1.374(4) ?
C21 H21 . 0.93 ?
C22 N23 . 1.341(3) ?
C22 C24 . 1.494(4) ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?
C24 H24D . 0.96 ?
C24 H24E . 0.96 ?
C24 H24F . 0.96 ?
C25 C26 . 1.546(5) ?
C25 H25A . 0.96 ?
C25 H25B . 0.96 ?
C25 H25C . 0.96 ?
C26 C27 . 1.525(5) ?
C26 H26A . 0.97 ?
C26 H26B . 0.97 ?
C27 C28 . 1.513(5) ?
C27 H27A . 0.97 ?
C27 H27B . 0.97 ?
C28 C29 . 1.531(5) ?
C28 H28A . 0.97 ?
C28 H28B . 0.97 ?
C29 H29A . 0.96 ?
C29 H29B . 0.96 ?
C29 H29C . 0.96 ?
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 N3 . . . . -0.1(4) ?
C6 N1 C2 S8 . . . . -179.98(17) ?
N1 C2 N3 C4 . . . . 0.8(4) ?
S8 C2 N3 C4 . . . . -179.4(2) ?
C2 N3 C4 C5 . . . . -0.4(5) ?
N3 C4 C5 C6 . . . . -0.5(6) ?
C2 N1 C6 C5 . . . . -0.9(4) ?
C2 N1 C6 C7 . . . . 179.7(2) ?
C4 C5 C6 N1 . . . . 1.2(4) ?
C4 C5 C6 C7 . . . . -179.4(3) ?
N3 C2 S8 C9 . . . . -3.6(3) ?
N1 C2 S8 C9 . . . . 176.2(2) ?
C2 S8 C9 C10 . . . . 172.2(2) ?
S8 C9 C10 N11 . . . . 16.4(3) ?
S8 C9 C10 C15 . . . . -165.0(2) ?
C15 C10 N11 C12 . . . . 1.1(3) ?
C9 C10 N11 C12 . . . . 179.6(2) ?
C10 N11 C12 C13 . . . . 0.8(3) ?
C10 N11 C12 C16 . . . . -175.79(18) ?
N11 C12 C13 C14 . . . . -1.9(3) ?
C16 C12 C13 C14 . . . . 174.53(19) ?
C12 C13 C14 C15 . . . . 1.1(3) ?
C13 C14 C15 C10 . . . . 0.6(3) ?
N11 C10 C15 C14 . . . . -1.8(3) ?
C9 C10 C15 C14 . . . . 179.7(2) ?
N11 C12 C16 S17 . . . . -55.3(2) ?
C13 C12 C16 S17 . . . . 128.07(18) ?
C12 C16 S17 C18 . . . . -72.42(16) ?
C16 S17 C18 N23 . . . . -1.20(19) ?
C16 S17 C18 N19 . . . . 178.87(16) ?
N23 C18 N19 C20 . . . . 1.6(4) ?
S17 C18 N19 C20 . . . . -178.5(2) ?
C18 N19 C20 C21 . . . . -0.4(4) ?
N19 C20 C21 C22 . . . . -0.4(5) ?
C20 C21 C22 N23 . . . . 0.3(4) ?
C20 C21 C22 C24 . . . . 179.0(3) ?
N19 C18 N23 C22 . . . . -1.8(3) ?
S17 C18 N23 C22 . . . . 178.31(16) ?
C21 C22 N23 C18 . . . . 0.7(3) ?
C24 C22 N23 C18 . . . . -178.0(2) ?
C25 C26 C27 C28 . . . . -176.1(13) ?
C26 C27 C28 C29 . . . . -177(2) ?
