#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/34/2213473.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_2213473
loop_
_publ_author_name
'Makowski, Maciej'
'Lisowski, Marek'
'Mikołajczyk, Iwona'
'Lis, Tadeusz'
_publ_section_title
;N-[Glycyl-(Z)-α,β-dehydrophenylalanylglycyl-(Z)-α,β-dehydrophenylalanyl]glycine
 trifluoroacetate methanol solvate
;
_journal_coeditor_code           LW2007
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2709
_journal_page_last               o2710
_journal_paper_doi               10.1107/S1600536807016613
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H26 N5 O6 + , C2 F3 O2 - , C H4 O'
_chemical_formula_moiety         'C24 H26 N5 O6 + , C2 F3 O2 - , C H4 O'
_chemical_formula_sum            'C27 H30 F3 N5 O9'
_chemical_formula_weight         625.56
_chemical_name_systematic
;
N-[Glycyl-(Z)-α,β-dehydrophenylalanylglycyl-
(Z)-α,β-dehydrophenylalanyl]glycine trifluoroacetate methanol
solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.267(7)
_cell_length_b                   16.660(8)
_cell_length_c                   13.459(7)
_cell_measurement_reflns_used    12781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     2953(3)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis CCD'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type
'Oxford Excalibur PX κ-geometry diffractometer plus CCD area detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24725
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.4
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0995P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.144
_reflns_number_gt                4191
_reflns_number_total             5723
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lw2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213473
_cod_database_fobs_code          2213473
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O O1 0.53257(10) 0.65963(7) 0.38921(9) 0.0226(3) Uani d . 1
O O2 0.35789(10) 0.61904(7) 0.14489(10) 0.0289(3) Uani d . 1
O O3 0.50702(10) 0.43833(7) 0.13987(9) 0.0250(3) Uani d . 1
O O4 0.34387(11) 0.36464(8) 0.36263(10) 0.0349(3) Uani d . 1
O O5 0.07560(11) 0.43507(11) 0.11459(13) 0.0502(5) Uani d . 1
H H5 0.0581 0.4086 0.0622 0.075 Uiso calc R 1
O O6 0.23100(12) 0.40044(11) 0.08600(12) 0.0503(5) Uani d . 1
O O7 0.72524(11) 0.69533(8) 0.28416(10) 0.0328(3) Uani d . 1
O O8 0.80852(12) 0.68437(9) 0.14902(10) 0.0365(4) Uani d . 1
N N1 0.69746(12) 0.73717(9) 0.48612(12) 0.0246(3) Uani d . 1
H H1D 0.7292 0.7208 0.4334 0.037 Uiso calc R 1
H H1E 0.6789 0.6935 0.5203 0.037 Uiso calc R 1
H H1F 0.7405 0.7683 0.5275 0.037 Uiso calc R 1
N N2 0.47801(11) 0.77435(8) 0.30588(11) 0.0218(3) Uani d . 1
H H2D 0.4893 0.8260 0.2991 0.026 Uiso calc R 1
N N3 0.52384(12) 0.65305(8) 0.16893(11) 0.0216(3) Uani d . 1
H H3D 0.5703 0.6896 0.1871 0.026 Uiso calc R 1
N N4 0.51646(12) 0.51423(9) 0.28102(11) 0.0222(3) Uani d . 1
H H4D 0.5325 0.5612 0.3084 0.027 Uiso calc R 1
N N5 0.31322(12) 0.47507(10) 0.26488(12) 0.0288(4) Uani d . 1
H H5D 0.3397 0.5173 0.2386 0.035 Uiso calc R 1
F F1 0.89846(11) 0.70552(11) 0.40390(10) 0.0618(4) Uani d . 1
F F2 0.96435(11) 0.63636(10) 0.29436(12) 0.0615(4) Uani d . 1
F F3 0.95760(13) 0.76408(10) 0.28123(14) 0.0708(5) Uani d . 1
C C1 0.60598(14) 0.78420(11) 0.44898(14) 0.0244(4) Uani d . 1
H H1A 0.6260 0.8329 0.4141 0.029 Uiso calc R 1
H H1B 0.5703 0.8012 0.5060 0.029 Uiso calc R 1
C C2 0.53631(14) 0.73333(10) 0.37793(13) 0.0204(4) Uani d . 1
C C3 0.39924(14) 0.73758(10) 0.24064(13) 0.0230(4) Uani d . 1
C C4 0.30397(15) 0.76579(11) 0.22699(14) 0.0263(4) Uani d . 1
H H4A 0.2595 0.7385 0.1776 0.032 Uiso calc R 1
C C5 0.25772(14) 0.83269(11) 0.27685(14) 0.0269(4) Uani d . 1
C C6 0.29061(15) 0.85820(11) 0.37512(14) 0.0284(4) Uani d . 1
H H6A 0.3453 0.8312 0.4133 0.034 Uiso calc R 1
C C7 0.24381(16) 0.92255(12) 0.41694(16) 0.0325(5) Uani d . 1
H H7A 0.2672 0.9395 0.4831 0.039 Uiso calc R 1
C C8 0.16315(17) 0.96205(13) 0.36268(17) 0.0375(5) Uani d . 1
H H8A 0.1317 1.0063 0.3912 0.045 Uiso calc R 1
C C9 0.12858(17) 0.93647(14) 0.26603(17) 0.0390(5) Uani d . 1
H H9A 0.0730 0.9631 0.2287 0.047 Uiso calc R 1
C C10 0.17474(16) 0.87249(12) 0.22412(16) 0.0328(5) Uani d . 1
H H10A 0.1498 0.8552 0.1585 0.039 Uiso calc R 1
C C11 0.42529(15) 0.66568(10) 0.18113(13) 0.0236(4) Uani d . 1
C C12 0.55121(15) 0.57698(10) 0.12477(13) 0.0239(4) Uani d . 1
H H12A 0.6254 0.5762 0.1218 0.029 Uiso calc R 1
H H12B 0.5171 0.5737 0.0553 0.029 Uiso calc R 1
C C13 0.52226(14) 0.50366(10) 0.18250(13) 0.0216(4) Uani d . 1
C C14 0.48482(15) 0.45075(10) 0.34211(13) 0.0230(4) Uani d . 1
C C15 0.54577(16) 0.41652(11) 0.41713(14) 0.0273(4) Uani d . 1
H H15A 0.5138 0.3759 0.4518 0.033 Uiso calc R 1
C C16 0.65261(15) 0.43019(11) 0.45553(14) 0.0276(4) Uani d . 1
C C21 0.70155(17) 0.37048(13) 0.51760(15) 0.0357(5) Uani d . 1
H H21A 0.6644 0.3242 0.5328 0.043 Uiso calc R 1
C C20 0.80258(18) 0.37737(14) 0.55707(16) 0.0401(5) Uani d . 1
H H20A 0.8342 0.3357 0.5978 0.048 Uiso calc R 1
C C19 0.85755(17) 0.44510(14) 0.53701(16) 0.0390(5) Uani d . 1
H H19A 0.9270 0.4499 0.5635 0.047 Uiso calc R 1
C C18 0.81013(17) 0.50585(13) 0.47785(16) 0.0367(5) Uani d . 1
H H18A 0.8471 0.5529 0.4653 0.044 Uiso calc R 1
C C17 0.70912(16) 0.49856(12) 0.43672(15) 0.0314(5) Uani d . 1
H H17A 0.6782 0.5402 0.3956 0.038 Uiso calc R 1
C C22 0.37529(15) 0.42583(11) 0.32361(13) 0.0258(4) Uani d . 1
C C23 0.20558(15) 0.46164(13) 0.24324(15) 0.0334(5) Uani d . 1
H H23A 0.1697 0.5131 0.2501 0.040 Uiso calc R 1
H H23B 0.1840 0.4239 0.2934 0.040 Uiso calc R 1
C C24 0.17370(15) 0.42802(12) 0.13944(15) 0.0311(5) Uani d . 1
C C25 0.90493(18) 0.69935(14) 0.30531(16) 0.0383(5) Uani d . 1
C C26 0.80132(15) 0.69248(11) 0.24016(14) 0.0273(4) Uani d . 1
C C27 1.0656(2) 0.6760(2) 0.0823(3) 0.0687(9) Uani d . 1
H H27A 1.0552 0.7332 0.0677 0.103 Uiso calc R 1
H H27B 1.1174 0.6548 0.0432 0.103 Uiso calc R 1
H H27C 1.0882 0.6689 0.1538 0.103 Uiso calc R 1
O O9 0.97470(12) 0.63477(11) 0.05703(13) 0.0513(5) Uani d . 1
H H9 0.9305 0.6526 0.0909 0.077 Uiso calc R 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
_geom_angle_publ_flag
C24 O5 H5 109.5 ?
C1 N1 H1D 109.5 ?
C1 N1 H1E 109.5 ?
H1D N1 H1E 109.5 ?
C1 N1 H1F 109.5 ?
H1D N1 H1F 109.5 ?
H1E N1 H1F 109.5 ?
C2 N2 C3 122.72(15) ?
C2 N2 H2D 118.6 ?
C3 N2 H2D 118.6 ?
C11 N3 C12 118.31(15) ?
C11 N3 H3D 120.8 ?
C12 N3 H3D 120.8 ?
C13 N4 C14 121.53(14) ?
C13 N4 H4D 119.2 ?
C14 N4 H4D 119.2 ?
C22 N5 C23 122.99(17) ?
C22 N5 H5D 118.5 ?
C23 N5 H5D 118.5 ?
N1 C1 C2 109.37(15) ?
N1 C1 H1A 109.8 ?
C2 C1 H1A 109.8 ?
N1 C1 H1B 109.8 ?
C2 C1 H1B 109.8 ?
H1A C1 H1B 108.2 ?
O1 C2 N2 124.15(16) ?
O1 C2 C1 120.66(16) ?
N2 C2 C1 115.15(15) ?
C4 C3 N2 123.0(2) y
C4 C3 C11 118.7(2) y
N2 C3 C11 118.3(2) y
C3 C4 C5 129.9(2) y
C3 C4 H4A 115.1 ?
C5 C4 H4A 115.1 ?
C10 C5 C6 117.92(18) ?
C10 C5 C4 118.17(18) ?
C6 C5 C4 123.90(17) ?
C7 C6 C5 120.65(19) ?
C7 C6 H6A 119.7 ?
C5 C6 H6A 119.7 ?
C8 C7 C6 120.4(2) ?
C8 C7 H7A 119.8 ?
C6 C7 H7A 119.8 ?
C7 C8 C9 119.5(2) ?
C7 C8 H8A 120.2 ?
C9 C8 H8A 120.2 ?
C10 C9 C8 120.3(2) ?
C10 C9 H9A 119.8 ?
C8 C9 H9A 119.8 ?
C9 C10 C5 121.1(2) ?
C9 C10 H10A 119.4 ?
C5 C10 H10A 119.4 ?
O2 C11 N3 121.10(17) ?
O2 C11 C3 120.50(17) ?
N3 C11 C3 118.40(16) ?
N3 C12 C13 113.41(15) ?
N3 C12 H12A 108.9 ?
C13 C12 H12A 108.9 ?
N3 C12 H12B 108.9 ?
C13 C12 H12B 108.9 ?
H12A C12 H12B 107.7 ?
O3 C13 N4 123.10(16) ?
O3 C13 C12 120.47(16) ?
N4 C13 C12 116.42(15) ?
C15 C14 N4 123.6(2) y
C15 C14 C22 119.3(2) y
N4 C14 C22 116.9(2) y
C14 C15 C16 131.9(2) y
C14 C15 H15A 114.0 ?
C16 C15 H15A 114.0 ?
C17 C16 C21 117.57(19) ?
C17 C16 C15 125.24(17) ?
C21 C16 C15 117.18(18) ?
C20 C21 C16 121.7(2) ?
C20 C21 H21A 119.2 ?
C16 C21 H21A 119.2 ?
C21 C20 C19 120.0(2) ?
C21 C20 H20A 120.0 ?
C19 C20 H20A 120.0 ?
C20 C19 C18 119.4(2) ?
C20 C19 H19A 120.3 ?
C18 C19 H19A 120.3 ?
C19 C18 C17 120.8(2) ?
C19 C18 H18A 119.6 ?
C17 C18 H18A 119.6 ?
C18 C17 C16 120.57(19) ?
C18 C17 H17A 119.7 ?
C16 C17 H17A 119.7 ?
O4 C22 N5 122.34(18) ?
O4 C22 C14 121.60(17) ?
N5 C22 C14 116.03(16) ?
N5 C23 C24 113.77(17) ?
N5 C23 H23A 108.8 ?
C24 C23 H23A 108.8 ?
N5 C23 H23B 108.8 ?
C24 C23 H23B 108.8 ?
H23A C23 H23B 107.7 ?
O6 C24 O5 124.3(2) ?
O6 C24 C23 124.56(19) ?
O5 C24 C23 111.11(17) ?
F2 C25 F1 106.18(18) ?
F2 C25 F3 105.86(19) ?
F1 C25 F3 105.86(19) ?
F2 C25 C26 112.18(18) ?
F1 C25 C26 114.09(19) ?
F3 C25 C26 112.06(18) ?
O7 C26 O8 129.84(19) ?
O7 C26 C25 116.73(17) ?
O8 C26 C25 113.43(18) ?
O9 C27 H27A 109.5 ?
O9 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
O9 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C27 O9 H9 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 1.239(2) ?
O2 C11 1.239(2) ?
O3 C13 1.236(2) ?
O4 C22 1.242(2) ?
O5 C24 1.309(3) ?
O5 H5 0.8400 ?
O6 C24 1.199(3) ?
O7 C26 1.231(3) ?
O8 C26 1.249(2) ?
N1 C1 1.480(2) ?
N1 H1D 0.9100 ?
N1 H1E 0.9100 ?
N1 H1F 0.9100 ?
N2 C2 1.351(2) ?
N2 C3 1.420(2) y
N2 H2D 0.8800 ?
N3 C11 1.354(3) ?
N3 C12 1.464(2) ?
N3 H3D 0.8800 ?
N4 C13 1.349(2) ?
N4 C14 1.433(2) y
N4 H4D 0.8800 ?
N5 C22 1.349(3) ?
N5 C23 1.440(3) ?
N5 H5D 0.8800 ?
F1 C25 1.344(3) ?
F2 C25 1.331(3) ?
F3 C25 1.346(3) ?
C1 C2 1.508(3) ?
C1 H1A 0.9900 ?
C1 H1B 0.9900 ?
C3 C4 1.340(3) y
C3 C11 1.504(3) ?
C4 C5 1.473(3) ?
C4 H4A 0.9500 ?
C5 C10 1.402(3) ?
C5 C6 1.407(3) ?
C6 C7 1.391(3) ?
C6 H6A 0.9500 ?
C7 C8 1.387(3) ?
C7 H7A 0.9500 ?
C8 C9 1.393(3) ?
C8 H8A 0.9500 ?
C9 C10 1.383(3) ?
C9 H9A 0.9500 ?
C10 H10A 0.9500 ?
C12 C13 1.522(2) ?
C12 H12A 0.9900 ?
C12 H12B 0.9900 ?
C14 C15 1.342(3) y
C14 C22 1.503(3) ?
C15 C16 1.467(3) ?
C15 H15A 0.9500 ?
C16 C17 1.403(3) ?
C16 C21 1.406(3) ?
C21 C20 1.386(3) ?
C21 H21A 0.9500 ?
C20 C19 1.388(3) ?
C20 H20A 0.9500 ?
C19 C18 1.391(3) ?
C19 H19A 0.9500 ?
C18 C17 1.392(3) ?
C18 H18A 0.9500 ?
C17 H17A 0.9500 ?
C23 C24 1.517(3) ?
C23 H23A 0.9900 ?
C23 H23B 0.9900 ?
C25 C26 1.543(3) ?
C27 O9 1.394(3) ?
C27 H27A 0.9800 ?
C27 H27B 0.9800 ?
C27 H27C 0.9800 ?
O9 H9 0.8400 ?
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
O9 H9 O8 . 0.84 1.95 2.781(2) 169 y
O5 H5 O9 3_665 0.84 1.77 2.600(3) 172 y
N1 H1D O7 . 0.91 2.05 2.873(2) 150 y
N1 H1E O4 3_666 0.91 1.90 2.755(2) 155 y
N1 H1F O8 4_576 0.91 1.94 2.812(2) 160 y
N2 H2D O3 2_655 0.88 2.04 2.829(2) 148 y
N3 H3D O7 . 0.88 2.30 3.007(3) 137 y
N4 H4D O1 . 0.88 1.97 2.821(2) 163 y
N5 H5D O2 . 0.88 2.14 2.991(2) 161 y
N1 H1D F1 . 0.91 2.34 3.054(3) 135 y
N3 H3D N2 . 0.88 2.55 2.850(2) 101 n
N4 H4D N3 . 0.88 2.41 2.769(2) 105 n
N5 H5D N4 . 0.88 2.35 2.757(3) 109 n
C1 H1A O3 2_655 0.99 2.53 3.137(2) 119 n
C1 H1A O6 2_655 0.99 2.21 2.982(3) 134 n
C4 H4A O2 . 0.95 2.45 2.811(3) 102 n
C7 H7A O2 4_576 0.95 2.55 3.326(3) 139 n
C15 H15A O4 . 0.95 2.43 2.826(3) 105 n
C15 H15A O1 3_666 0.95 2.37 3.184(3) 143 n
C23 H23B O4 . 0.99 2.42 2.802(3) 102 n
C1 H1B N3 4_576 0.99 2.47 3.438(3) 166 n
C6 H6A N2 . 0.95 2.59 3.092(3) 114 n
C17 H17A N4 . 0.95 2.52 3.114(3) 120 n
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
_geom_torsion_publ_flag
N1 C1 C2 N2 -150.7(2) y
C3 N2 C2 C1 -171.8(2) y
C2 N2 C3 C11 -55.0(2) y
N2 C3 C11 N3 -19.0(2) y
C12 N3 C11 C3 170.6(2) y
N2 C3 C4 C5 -4.7(3) y
C3 C4 C5 C6 -28.3(3) y
C3 C4 C5 C10 152.9(2) y
C11 N3 C12 C13 -57.6(2) y
N3 C12 C13 N4 -26.5(2) y
C14 N4 C13 C12 176.7(2) y
C13 N4 C14 C22 -69.4(2) y
N4 C14 C22 N5 -12.0(2) y
C23 N5 C22 C14 -177.3(2) y
N4 C14 C15 C16 -1.1(3) y
C14 C15 C16 C17 17.5(3) y
C14 C15 C16 C21 -163.7(2) y
C22 N5 C23 C24 -103.4(2) y
N5 C23 C24 O5 -164.7(2) y
C3 N2 C2 O1 5.9(3) ?
N1 C1 C2 O1 31.5(2) ?
C2 N2 C3 C4 127.6(2) ?
C11 C3 C4 C5 177.90(17) ?
C10 C5 C6 C7 -1.9(3) ?
C4 C5 C6 C7 179.30(18) ?
C5 C6 C7 C8 0.7(3) ?
C6 C7 C8 C9 0.5(3) ?
C7 C8 C9 C10 -0.5(3) ?
C8 C9 C10 C5 -0.8(3) ?
C6 C5 C10 C9 2.0(3) ?
C4 C5 C10 C9 -179.15(19) ?
C12 N3 C11 O2 -8.9(2) ?
C4 C3 C11 O2 -21.9(3) ?
N2 C3 C11 O2 160.54(16) ?
C4 C3 C11 N3 158.56(17) ?
C14 N4 C13 O3 -4.5(3) ?
N3 C12 C13 O3 154.67(17) ?
C13 N4 C14 C15 114.5(2) ?
C22 C14 C15 C16 -177.20(18) ?
C17 C16 C21 C20 -1.6(3) ?
C15 C16 C21 C20 179.50(19) ?
C16 C21 C20 C19 1.1(3) ?
C21 C20 C19 C18 0.5(3) ?
C20 C19 C18 C17 -1.6(3) ?
C19 C18 C17 C16 1.0(3) ?
C21 C16 C17 C18 0.5(3) ?
C15 C16 C17 C18 179.33(18) ?
C23 N5 C22 O4 0.7(3) ?
C15 C14 C22 O4 -13.7(3) ?
N4 C14 C22 O4 169.95(16) ?
C15 C14 C22 N5 164.33(17) ?
N5 C23 C24 O6 13.6(3) ?
F2 C25 C26 O7 122.5(2) ?
F1 C25 C26 O7 1.7(3) ?
F3 C25 C26 O7 -118.6(2) ?
F2 C25 C26 O8 -57.2(2) ?
F1 C25 C26 O8 -177.97(18) ?
F3 C25 C26 O8 61.7(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21185087
