#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/00/2240034.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_2240034
loop_
_publ_author_name
'Seredyuk, Maksym'
'Gumienna--Kontecka, Elzbieta'
'Brzuszkiewicz, Anna'
'Iskenderov, Turganbay S.'
'Kalibabchuk, Valentina A.'
_publ_section_title
;
 Crystal structure of meso-tetrakis(4-nitrophenyl)porphyrin
 nitrobenzene disolvate
;
_journal_coeditor_code           XU5821
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1147
_journal_page_last               o1148
_journal_paper_doi               10.1107/S1600536814021503
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C44 H26 N8 O8, 2C6 H5 N O2'
_chemical_formula_moiety         'C44 H26 N8 O8, 2(C6 H5 N O2)'
_chemical_formula_sum            'C56 H36 N10 O12'
_chemical_formula_weight         1040.95
_chemical_name_systematic
;
meso-Tetrakis(4-nitrophenyl)porphyrin nitrobenzene disolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.43(5)
_cell_angle_beta                 95.37(4)
_cell_angle_gamma                102.17(4)
_cell_formula_units_Z            1
_cell_length_a                   7.949(4)
_cell_length_b                   10.134(5)
_cell_length_c                   16.444(8)
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6530
_cell_measurement_theta_min      2.7594
_cell_volume                     1232.4(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Agilent Xcalibur κ-axis diffractometer with a Ruby CCD detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10625
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1381P)²+0.6248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.2752
_reflns_number_gt                3437
_reflns_number_total             5284
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5821sup1.cif
_cod_data_source_block           I
_cod_database_code               2240034
_cod_database_fobs_code          2240034
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_symmetry_multiplicity
O O1 1.0682(3) 1.0348(3) -0.1297(2) 0.0828(9) Uani d . 1 1
O O2 1.1718(4) 0.8612(4) -0.1166(3) 0.1000(11) Uani d . 1 1
N N1 0.2102(3) 0.6614(2) 0.06866(14) 0.0365(5) Uani d . 1 1
H H1N 0.1178 0.6023 0.0377 0.044 Uiso calc PR 0.50 1
N N2 1.0538(4) 0.9210(4) -0.11673(19) 0.0624(8) Uani d . 1 1
C C1 0.2304(4) 0.7297(3) 0.15411(17) 0.0389(6) Uani d . 1 1
C C2 0.4064(4) 0.8181(3) 0.18213(19) 0.0470(7) Uani d . 1 1
H H2 0.4545 0.8742 0.2375 0.056 Uiso calc R 1 1
C C3 0.4871(4) 0.8038(3) 0.11299(18) 0.0447(7) Uani d . 1 1
H H3 0.6008 0.8495 0.1116 0.054 Uiso calc R 1 1
C C4 0.3650(3) 0.7047(3) 0.04161(17) 0.0365(6) Uani d . 1 1
C C5 0.0641(4) 0.3740(3) -0.18184(17) 0.0419(7) Uani d . 1 1
C C6 0.5738(3) 0.7244(3) -0.06002(17) 0.0374(6) Uani d . 1 1
C C7 0.6008(4) 0.8585(3) -0.0698(2) 0.0485(7) Uani d . 1 1
H H7 0.5121 0.9057 -0.0639 0.058 Uiso calc R 1 1
C C8 0.7578(4) 0.9233(3) -0.0882(2) 0.0515(8) Uani d . 1 1
H H8 0.7754 1.0134 -0.0946 0.062 Uiso calc R 1 1
C C9 0.8864(4) 0.8526(3) -0.09695(19) 0.0464(7) Uani d . 1 1
C C10 0.8646(5) 0.7199(4) -0.0880(3) 0.0639(10) Uani d . 1 1
H H10 0.9540 0.6736 -0.0939 0.077 Uiso calc R 1 1
C C11 0.7068(5) 0.6564(4) -0.0701(3) 0.0628(10) Uani d . 1 1
H H11 0.6898 0.5656 -0.0648 0.075 Uiso calc R 1 1
O O3 -0.2626(6) -0.1809(4) -0.5712(2) 0.1246(15) Uani d . 1 1
O O4 -0.3322(7) -0.0114(5) -0.6082(2) 0.1343(16) Uani d . 1 1
N N3 0.1296(3) 0.4707(2) -0.10375(14) 0.0398(6) Uani d . 1 1
H H3N 0.0770 0.4832 -0.0599 0.048 Uiso calc PR 0.50 1
N N4A -0.2790(5) -0.0618(4) -0.5550(2) 0.0833(11) Uani d . 1 1
C C12 0.4023(4) 0.6543(3) -0.04098(17) 0.0373(6) Uani d . 1 1
C C13 0.2928(4) 0.5441(3) -0.10724(17) 0.0397(6) Uani d . 1 1
C C14 0.3327(4) 0.4883(3) -0.1909(2) 0.0517(8) Uani d . 1 1
H H14 0.4360 0.5183 -0.2104 0.062 Uiso calc R 1 1
C C15 0.1940(4) 0.3851(3) -0.2362(2) 0.0535(8) Uani d . 1 1
H H15 0.1843 0.3306 -0.2925 0.064 Uiso calc R 1 1
C C16 -0.1031(4) 0.2835(3) -0.20674(17) 0.0398(6) Uani d . 1 1
C C17 -0.1495(4) 0.1928(3) -0.29832(18) 0.0439(7) Uani d . 1 1
C C18 -0.1154(6) 0.0617(4) -0.3218(2) 0.0667(10) Uani d . 1 1
H H18 -0.0624 0.0291 -0.2808 0.080 Uiso calc R 1 1
C C19 -0.1593(6) -0.0226(4) -0.4062(2) 0.0733(11) Uani d . 1 1
H H19 -0.1383 -0.1122 -0.4218 0.088 Uiso calc R 1 1
C C20 -0.2330(5) 0.0277(4) -0.4652(2) 0.0590(9) Uani d . 1 1
C C21 -0.2655(6) 0.1580(5) -0.4446(2) 0.0796(12) Uani d . 1 1
H H21 -0.3136 0.1917 -0.4863 0.095 Uiso calc R 1 1
C C22 -0.2252(6) 0.2392(4) -0.3599(2) 0.0731(11) Uani d . 1 1
H H22 -0.2502 0.3273 -0.3445 0.088 Uiso calc R 1 1
O O5 0.9853(9) 0.2373(9) 0.3161(7) 0.233(4) Uani d . 1 1
O O6 1.0580(9) 0.4623(10) 0.3993(6) 0.233(4) Uani d . 1 1
N N5 0.9530(10) 0.3478(10) 0.3562(6) 0.160(3) Uani d . 1 1
C C23 0.7681(10) 0.3458(8) 0.3540(4) 0.1216(9) Uani d D 1 1
C C24 0.7255(9) 0.4653(7) 0.4008(4) 0.1216(9) Uani d D 1 1
H H24 0.8110 0.5438 0.4341 0.146 Uiso calc R 1 1
C C25 0.5530(9) 0.4635(8) 0.3964(4) 0.1216(9) Uani d D 1 1
H H25 0.5192 0.5424 0.4267 0.146 Uiso calc R 1 1
C C26 0.4316(9) 0.3488(7) 0.3485(4) 0.1216(9) Uani d D 1 1
H H26 0.3142 0.3487 0.3468 0.146 Uiso calc R 1 1
C C27 0.4768(9) 0.2347(8) 0.3033(4) 0.1216(9) Uani d D 1 1
H H27 0.3897 0.1569 0.2705 0.146 Uiso calc R 1 1
C C28 0.6424(9) 0.2289(8) 0.3038(4) 0.1216(9) Uani d D 1 1
H H28 0.6724 0.1493 0.2716 0.146 Uiso calc R 1 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 0.0000 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'
O O 0.0106 0.0060 '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
C1 N1 C4 . . 107.2(2)
C1 N1 H1N . . 126.4
C4 N1 H1N . . 126.4
O1 N2 O2 . . 123.8(3)
O1 N2 C9 . . 118.5(3)
O2 N2 C9 . . 117.7(3)
N1 C1 C16 . 2_565 126.0(3)
N1 C1 C2 . . 109.0(2)
C16 C1 C2 2_565 . 125.0(3)
C3 C2 C1 . . 107.1(3)
C3 C2 H2 . . 126.4
C1 C2 H2 . . 126.4
C2 C3 C4 . . 107.4(3)
C2 C3 H3 . . 126.3
C4 C3 H3 . . 126.3
N1 C4 C12 . . 125.5(2)
N1 C4 C3 . . 109.2(2)
C12 C4 C3 . . 125.2(3)
N3 C5 C16 . . 126.6(3)
N3 C5 C15 . . 108.2(3)
C16 C5 C15 . . 125.2(3)
C11 C6 C7 . . 118.3(3)
C11 C6 C12 . . 121.2(3)
C7 C6 C12 . . 120.5(2)
C8 C7 C6 . . 120.9(3)
C8 C7 H7 . . 119.5
C6 C7 H7 . . 119.5
C9 C8 C7 . . 118.9(3)
C9 C8 H8 . . 120.6
C7 C8 H8 . . 120.6
C8 C9 C10 . . 122.0(3)
C8 C9 N2 . . 119.1(3)
C10 C9 N2 . . 118.9(3)
C9 C10 C11 . . 118.5(3)
C9 C10 H10 . . 120.8
C11 C10 H10 . . 120.8
C6 C11 C10 . . 121.5(3)
C6 C11 H11 . . 119.3
C10 C11 H11 . . 119.3
C13 N3 C5 . . 108.3(2)
C13 N3 H3N . . 125.8
C5 N3 H3N . . 125.8
O3 N4A O4 . . 123.5(4)
O3 N4A C20 . . 118.4(4)
O4 N4A C20 . . 118.2(4)
C13 C12 C4 . . 125.4(3)
C13 C12 C6 . . 117.2(2)
C4 C12 C6 . . 117.3(2)
N3 C13 C12 . . 126.2(2)
N3 C13 C14 . . 108.1(2)
C12 C13 C14 . . 125.8(3)
C15 C14 C13 . . 107.8(3)
C15 C14 H14 . . 126.1
C13 C14 H14 . . 126.1
C14 C15 C5 . . 107.6(3)
C14 C15 H15 . . 126.2
C5 C15 H15 . . 126.2
C1 C16 C5 2_565 . 125.8(3)
C1 C16 C17 2_565 . 117.4(3)
C5 C16 C17 . . 116.9(2)
C22 C17 C18 . . 118.6(3)
C22 C17 C16 . . 120.9(3)
C18 C17 C16 . . 120.5(3)
C17 C18 C19 . . 120.6(3)
C17 C18 H18 . . 119.7
C19 C18 H18 . . 119.7
C20 C19 C18 . . 118.9(3)
C20 C19 H19 . . 120.6
C18 C19 H19 . . 120.6
C19 C20 C21 . . 122.1(3)
C19 C20 N4A . . 118.8(4)
C21 C20 N4A . . 119.1(4)
C20 C21 C22 . . 118.3(4)
C20 C21 H21 . . 120.9
C22 C21 H21 . . 120.9
C17 C22 C21 . . 121.5(4)
C17 C22 H22 . . 119.2
C21 C22 H22 . . 119.2
O5 N5 O6 . . 128.7(9)
O5 N5 C23 . . 115.7(9)
O6 N5 C23 . . 115.6(8)
C24 C23 C28 . . 121.9(7)
C24 C23 N5 . . 117.8(7)
C28 C23 N5 . . 120.3(7)
C25 C24 C23 . . 117.2(7)
C25 C24 H24 . . 121.4
C23 C24 H24 . . 121.4
C26 C25 C24 . . 120.6(7)
C26 C25 H25 . . 119.7
C24 C25 H25 . . 119.7
C27 C26 C25 . . 120.9(7)
C27 C26 H26 . . 119.5
C25 C26 H26 . . 119.5
C28 C27 C26 . . 122.0(8)
C28 C27 H27 . . 119.0
C26 C27 H27 . . 119.0
C27 C28 C23 . . 117.4(7)
C27 C28 H28 . . 121.3
C23 C28 H28 . . 121.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 N2 . 1.212(4)
O2 N2 . 1.220(4)
N1 C1 . 1.369(3)
N1 C4 . 1.372(3)
N1 H1N . 0.8600
N2 C9 . 1.472(4)
C1 C16 2_565 1.399(4)
C1 C2 . 1.451(4)
C2 C3 . 1.347(4)
C2 H2 . 0.9300
C3 C4 . 1.441(4)
C3 H3 . 0.9300
C4 C12 . 1.401(4)
C5 N3 . 1.367(4)
C5 C16 . 1.400(4)
C5 C15 . 1.433(4)
C6 C11 . 1.379(4)
C6 C7 . 1.386(4)
C6 C12 . 1.500(4)
C7 C8 . 1.382(4)
C7 H7 . 0.9300
C8 C9 . 1.363(4)
C8 H8 . 0.9300
C9 C10 . 1.368(5)
C10 C11 . 1.379(5)
C10 H10 . 0.9300
C11 H11 . 0.9300
O3 N4A . 1.203(5)
O4 N4A . 1.210(5)
N3 C13 . 1.367(4)
N3 H3N . 0.8600
N4A C20 . 1.477(4)
C12 C13 . 1.399(4)
C13 C14 . 1.435(4)
C14 C15 . 1.345(5)
C14 H14 . 0.9300
C15 H15 . 0.9300
C16 C1 2_565 1.399(4)
C16 C17 . 1.505(4)
C17 C22 . 1.366(5)
C17 C18 . 1.374(5)
C18 C19 . 1.390(5)
C18 H18 . 0.9300
C19 C20 . 1.353(6)
C19 H19 . 0.9300
C20 C21 . 1.359(6)
C21 C22 . 1.384(5)
C21 H21 . 0.9300
C22 H22 . 0.9300
O5 N5 . 1.230(9)
O6 N5 . 1.260(9)
N5 C23 . 1.462(10)
C23 C24 . 1.378(8)
C23 C28 . 1.382(8)
C24 C25 . 1.363(8)
C24 H24 . 0.9300
C25 C26 . 1.342(8)
C25 H25 . 0.9300
C26 C27 . 1.337(8)
C26 H26 . 0.9300
C27 C28 . 1.329(8)
C27 H27 . 0.9300
C28 H28 . 0.9300
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
C3 H3 O1 2_775 0.93 2.60 3.519(4) 170.6
C11 H11 N1 2_665 0.93 2.57 3.426(4) 152.4
C15 H15 O3 2_554 0.93 2.56 3.453(5) 160.6
C18 H18 O1 1_445 0.93 2.58 3.455(5) 156.6
C26 H26 O5 1_455 0.93 2.56 3.432(10) 155.6
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_4
_geom_torsion
C4 N1 C1 C16 . 2_565 179.5(3)
C4 N1 C1 C2 . . -0.9(3)
N1 C1 C2 C3 . . 1.3(3)
C16 C1 C2 C3 2_565 . -179.1(3)
C1 C2 C3 C4 . . -1.2(3)
C1 N1 C4 C12 . . 176.6(3)
C1 N1 C4 C3 . . 0.2(3)
C2 C3 C4 N1 . . 0.7(3)
C2 C3 C4 C12 . . -175.8(3)
C11 C6 C7 C8 . . -0.8(5)
C12 C6 C7 C8 . . -179.3(3)
C6 C7 C8 C9 . . 0.2(5)
C7 C8 C9 C10 . . 0.0(5)
C7 C8 C9 N2 . . 179.9(3)
O1 N2 C9 C8 . . -4.4(5)
O2 N2 C9 C8 . . 173.5(3)
O1 N2 C9 C10 . . 175.5(3)
O2 N2 C9 C10 . . -6.6(5)
C8 C9 C10 C11 . . 0.4(6)
N2 C9 C10 C11 . . -179.5(3)
C7 C6 C11 C10 . . 1.2(5)
C12 C6 C11 C10 . . 179.7(3)
C9 C10 C11 C6 . . -1.0(6)
C16 C5 N3 C13 . . -176.0(3)
C15 C5 N3 C13 . . 1.4(3)
N1 C4 C12 C13 . . -5.3(5)
C3 C4 C12 C13 . . 170.6(3)
N1 C4 C12 C6 . . 174.7(2)
C3 C4 C12 C6 . . -9.5(4)
C11 C6 C12 C13 . . -71.9(4)
C7 C6 C12 C13 . . 106.6(3)
C11 C6 C12 C4 . . 108.1(3)
C7 C6 C12 C4 . . -73.4(4)
C5 N3 C13 C12 . . 178.6(3)
C5 N3 C13 C14 . . -1.4(3)
C4 C12 C13 N3 . . 2.5(5)
C6 C12 C13 N3 . . -177.5(2)
C4 C12 C13 C14 . . -177.5(3)
C6 C12 C13 C14 . . 2.5(4)
N3 C13 C14 C15 . . 0.8(4)
C12 C13 C14 C15 . . -179.2(3)
C13 C14 C15 C5 . . 0.1(4)
N3 C5 C15 C14 . . -1.0(4)
C16 C5 C15 C14 . . 176.5(3)
N3 C5 C16 C1 . 2_565 -3.9(5)
C15 C5 C16 C1 . 2_565 179.1(3)
N3 C5 C16 C17 . . 176.0(3)
C15 C5 C16 C17 . . -1.0(5)
C1 C16 C17 C22 2_565 . 89.5(4)
C5 C16 C17 C22 . . -90.4(4)
C1 C16 C17 C18 2_565 . -90.9(4)
C5 C16 C17 C18 . . 89.2(4)
C22 C17 C18 C19 . . -0.9(6)
C16 C17 C18 C19 . . 179.5(3)
C17 C18 C19 C20 . . 1.3(6)
C18 C19 C20 C21 . . 0.0(6)
C18 C19 C20 N4A . . 179.8(4)
O3 N4A C20 C19 . . 6.1(6)
O4 N4A C20 C19 . . -174.3(4)
O3 N4A C20 C21 . . -174.1(4)
O4 N4A C20 C21 . . 5.5(6)
C19 C20 C21 C22 . . -1.6(7)
N4A C20 C21 C22 . . 178.6(4)
C18 C17 C22 C21 . . -0.8(6)
C16 C17 C22 C21 . . 178.8(4)
C20 C21 C22 C17 . . 2.1(7)
O5 N5 C23 C24 . . 177.4(8)
O6 N5 C23 C24 . . -2.3(10)
O5 N5 C23 C28 . . -4.8(11)
O6 N5 C23 C28 . . 175.5(7)
C28 C23 C24 C25 . . 0.6(8)
N5 C23 C24 C25 . . 178.3(6)
C23 C24 C25 C26 . . 0.5(8)
C24 C25 C26 C27 . . -0.9(9)
C25 C26 C27 C28 . . 0.3(10)
C26 C27 C28 C23 . . 0.7(10)
C24 C23 C28 C27 . . -1.1(9)
N5 C23 C28 C27 . . -178.8(6)
