#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/22/2212220.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_2212220
loop_
_publ_author_name
'Makowski, Maciej'
'Lisowski, Marek'
'Mikołajczyk, Iwona'
'Lis, Tadeusz'
_publ_section_title
;N-[tert-Butoxycarbonylglycyl-(Z)-α,β-dehydrophenylalanylglycyl-(Z)-α,β-dehydrophenylalanyl]glycine
 methyl ester
;
_journal_coeditor_code           HG2166
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o989
_journal_page_last               o991
_journal_paper_doi               10.1107/S1600536807002966
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H35 N5 O8'
_chemical_formula_moiety         'C30 H35 N5 O8'
_chemical_formula_sum            'C30 H35 N5 O8'
_chemical_formula_weight         593.63
_chemical_name_systematic
;
N-[tert-Butoxycarbonylglycyl-(Z)-α,β-dehydrophenylalanylglycyl-
(Z)-α,β-dehydrophenylalanyl]glycine methyl ester
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.127(3)
_cell_length_b                   10.036(3)
_cell_length_c                   14.700(4)
_cell_measurement_reflns_used    10292
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75
_cell_measurement_theta_min      4
_cell_volume                     1494.0(7)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_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 0.954
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type
'Xcalibur PX κ-geometry diffractometer with CCD 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8750
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.32
_diffrn_reflns_theta_min         4.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       0.0065(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0714P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                2792
_reflns_number_total             3011
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2166.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2212220
_cod_database_fobs_code          2212220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
N N1 0.3160(2) 0.4731(2) 0.83165(15) 0.0243(5) Uani d . 1
H H1 0.2619 0.4092 0.8485 0.029 Uiso calc R 1
C C6 0.3605(2) 0.4802(3) 0.73796(17) 0.0232(5) Uani d . 1
H H6A 0.3739 0.5745 0.7206 0.028 Uiso calc R 1
H H6B 0.2921 0.4420 0.6973 0.028 Uiso calc R 1
C C7 0.4891(2) 0.4039(2) 0.72633(16) 0.0176(5) Uani d . 1
O O3 0.49140(17) 0.28116(19) 0.73621(12) 0.0217(4) Uani d . 1
N N2 0.5978(2) 0.4753(2) 0.70695(14) 0.0197(4) Uani d . 1
H H2 0.5919 0.5625 0.7020 0.024 Uiso calc R 1
C C8 0.7224(2) 0.4120(3) 0.69428(18) 0.0203(5) Uani d . 1
C C9 0.8326(2) 0.4444(3) 0.74036(18) 0.0222(5) Uani d . 1
H H9A 0.9083 0.3944 0.7234 0.027 Uiso calc R 1
C C10 0.8570(3) 0.5426(3) 0.81195(18) 0.0235(5) Uani d . 1
C C15 0.9886(3) 0.5753(3) 0.8302(2) 0.0330(6) Uani d . 1
H H15A 1.0569 0.5309 0.7980 0.040 Uiso calc R 1
C C14 1.0215(3) 0.6709(4) 0.8942(2) 0.0388(7) Uani d . 1
H H14A 1.1117 0.6928 0.9044 0.047 Uiso calc R 1
C C13 0.9244(3) 0.7347(3) 0.9431(2) 0.0359(7) Uani d . 1
H H13A 0.9469 0.8003 0.9871 0.043 Uiso calc R 1
C C12 0.7936(3) 0.7019(3) 0.9272(2) 0.0309(6) Uani d . 1
H H12A 0.7263 0.7448 0.9612 0.037 Uiso calc R 1
C C11 0.7589(3) 0.6074(3) 0.86241(19) 0.0263(6) Uani d . 1
H H11A 0.6685 0.5867 0.8522 0.032 Uiso calc R 1
C C16 0.7291(2) 0.3071(2) 0.62268(17) 0.0199(5) Uani d . 1
O O4 0.81400(18) 0.21824(18) 0.62395(14) 0.0247(4) Uani d . 1
N N3 0.6370(2) 0.3148(2) 0.55606(14) 0.0206(4) Uani d . 1
H H3 0.5829 0.3834 0.5542 0.025 Uiso calc R 1
C C17 0.6264(3) 0.2115(2) 0.48779(17) 0.0210(5) Uani d . 1
H H17A 0.7131 0.2014 0.4577 0.025 Uiso calc R 1
H H17B 0.5620 0.2403 0.4410 0.025 Uiso calc R 1
C C18 0.5840(2) 0.0766(2) 0.52411(16) 0.0176(5) Uani d . 1
O O5 0.59050(17) -0.02280(19) 0.47482(12) 0.0222(4) Uani d . 1
N N4 0.5418(2) 0.0722(2) 0.61116(14) 0.0180(4) Uani d . 1
H H4 0.5220 0.1470 0.6392 0.022 Uiso calc R 1
C C19 0.5288(2) -0.0505(2) 0.65850(16) 0.0181(5) Uani d . 1
C C20 0.4247(2) -0.0834(3) 0.71030(16) 0.0195(5) Uani d . 1
H H20A 0.4321 -0.1662 0.7411 0.023 Uiso calc R 1
C C21 0.3007(2) -0.0103(3) 0.72645(17) 0.0206(5) Uani d . 1
C C26 0.2345(3) -0.0382(3) 0.80772(18) 0.0259(5) Uani d . 1
H H26A 0.2678 -0.1053 0.8472 0.031 Uiso calc R 1
C C25 0.1213(3) 0.0305(3) 0.83142(19) 0.0311(6) Uani d . 1
H H25A 0.0788 0.0118 0.8874 0.037 Uiso calc R 1
C C24 0.0700(3) 0.1266(3) 0.7736(2) 0.0295(6) Uani d . 1
H H24A -0.0072 0.1745 0.7901 0.035 Uiso calc R 1
C C23 0.1318(3) 0.1525(3) 0.69133(19) 0.0275(6) Uani d . 1
H H23A 0.0954 0.2167 0.6510 0.033 Uiso calc R 1
C C22 0.2469(3) 0.0849(3) 0.66746(18) 0.0234(5) Uani d . 1
H H22A 0.2888 0.1034 0.6112 0.028 Uiso calc R 1
C C27 0.6482(2) -0.1379(2) 0.66125(16) 0.0191(5) Uani d . 1
O O6 0.63839(19) -0.25896(18) 0.67562(14) 0.0261(4) Uani d . 1
N N5 0.7663(2) -0.0786(2) 0.65227(14) 0.0204(4) Uani d . 1
H H5 0.7711 0.0071 0.6401 0.024 Uiso calc R 1
C C28 0.8853(2) -0.1562(3) 0.66268(17) 0.0218(5) Uani d . 1
H H28A 0.8822 -0.2042 0.7215 0.026 Uiso calc R 1
H H28B 0.9622 -0.0953 0.6643 0.026 Uiso calc R 1
C C29 0.9036(3) -0.2561(3) 0.58649(18) 0.0226(5) Uani d . 1
O O7 0.8448(2) -0.2556(2) 0.51565(14) 0.0361(5) Uani d . 1
O O8 0.99670(19) -0.3460(2) 0.60951(14) 0.0284(4) Uani d . 1
O O2 0.4264(2) 0.6598(2) 0.87350(13) 0.0333(5) Uani d . 1
C C5 0.3579(2) 0.5651(3) 0.89348(18) 0.0217(5) Uani d . 1
O O1 0.31083(19) 0.5358(2) 0.97633(12) 0.0254(4) Uani d . 1
C C1 0.3547(3) 0.6138(3) 1.05692(17) 0.0245(6) Uani d . 1
C C3 0.2766(4) 0.5513(5) 1.1327(2) 0.0560(11) Uani d . 1
H H3A 0.1822 0.5669 1.1224 0.084 Uiso calc R 1
H H3B 0.3031 0.5909 1.1909 0.084 Uiso calc R 1
H H3C 0.2936 0.4552 1.1341 0.084 Uiso calc R 1
C C2 0.3214(5) 0.7589(4) 1.0482(3) 0.0575(12) Uani d . 1
H H2A 0.3722 0.7979 0.9982 0.086 Uiso calc R 1
H H2B 0.3434 0.8049 1.1050 0.086 Uiso calc R 1
H H2C 0.2268 0.7687 1.0355 0.086 Uiso calc R 1
C C4 0.4998(3) 0.5885(5) 1.0718(2) 0.0533(12) Uani d . 1
H H4A 0.5501 0.6271 1.0215 0.080 Uiso calc R 1
H H4B 0.5158 0.4923 1.0745 0.080 Uiso calc R 1
H H4C 0.5278 0.6297 1.1292 0.080 Uiso calc R 1
C C30 1.0203(3) -0.4494(3) 0.5428(2) 0.0335(7) Uani d . 1
H H30A 1.0895 -0.5094 0.5652 0.050 Uiso calc R 1
H H30B 1.0486 -0.4087 0.4855 0.050 Uiso calc R 1
H H30C 0.9388 -0.5000 0.5327 0.050 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'
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
C5 N1 C6 120.2(2) ?
C5 N1 H1 119.9 ?
C6 N1 H1 119.9 ?
N1 C6 C7 110.5(2) ?
N1 C6 H6A 109.5 ?
C7 C6 H6A 109.5 ?
N1 C6 H6B 109.5 ?
C7 C6 H6B 109.5 ?
H6A C6 H6B 108.1 ?
O3 C7 N2 122.6(2) ?
O3 C7 C6 120.1(2) ?
N2 C7 C6 117.2(2) ?
C7 N2 C8 121.1(2) ?
C7 N2 H2 119.5 ?
C8 N2 H2 119.5 ?
C9 C8 N2 124.1(2) y
C9 C8 C16 119.1(2) y
N2 C8 C16 116.7(2) y
C8 C9 C10 131.6(3) y
C8 C9 H9A 114.2 ?
C10 C9 H9A 114.2 ?
C15 C10 C11 117.8(3) ?
C15 C10 C9 117.1(3) ?
C11 C10 C9 125.1(2) ?
C14 C15 C10 121.4(3) ?
C14 C15 H15A 119.3 ?
C10 C15 H15A 119.3 ?
C13 C14 C15 120.4(3) ?
C13 C14 H14A 119.8 ?
C15 C14 H14A 119.8 ?
C14 C13 C12 119.1(3) ?
C14 C13 H13A 120.5 ?
C12 C13 H13A 120.5 ?
C13 C12 C11 121.2(3) ?
C13 C12 H12A 119.4 ?
C11 C12 H12A 119.4 ?
C12 C11 C10 120.1(3) ?
C12 C11 H11A 119.9 ?
C10 C11 H11A 119.9 ?
O4 C16 N3 121.9(2) ?
O4 C16 C8 122.1(2) ?
N3 C16 C8 116.0(2) ?
C16 N3 C17 120.7(2) ?
C16 N3 H3 119.7 ?
C17 N3 H3 119.7 ?
N3 C17 C18 114.6(2) ?
N3 C17 H17A 108.6 ?
C18 C17 H17A 108.6 ?
N3 C17 H17B 108.6 ?
C18 C17 H17B 108.6 ?
H17A C17 H17B 107.6 ?
O5 C18 N4 123.1(2) ?
O5 C18 C17 119.9(2) ?
N4 C18 C17 117.0(2) ?
C18 N4 C19 121.5(2) ?
C18 N4 H4 119.2 ?
C19 N4 H4 119.2 ?
C20 C19 N4 124.4(2) y
C20 C19 C27 118.5(2) y
N4 C19 C27 116.4(2) y
C19 C20 C21 129.7(2) y
C19 C20 H20A 115.1 ?
C21 C20 H20A 115.1 ?
C22 C21 C26 118.6(2) ?
C22 C21 C20 124.7(2) ?
C26 C21 C20 116.7(2) ?
C25 C26 C21 121.0(3) ?
C25 C26 H26A 119.5 ?
C21 C26 H26A 119.5 ?
C26 C25 C24 120.1(3) ?
C26 C25 H25A 120.0 ?
C24 C25 H25A 120.0 ?
C25 C24 C23 119.7(3) ?
C25 C24 H24A 120.2 ?
C23 C24 H24A 120.2 ?
C24 C23 C22 120.5(3) ?
C24 C23 H23A 119.7 ?
C22 C23 H23A 119.7 ?
C23 C22 C21 120.0(2) ?
C23 C22 H22A 120.0 ?
C21 C22 H22A 120.0 ?
O6 C27 N5 121.6(2) ?
O6 C27 C19 121.1(2) ?
N5 C27 C19 117.3(2) ?
C27 N5 C28 119.7(2) ?
C27 N5 H5 120.2 ?
C28 N5 H5 120.2 ?
N5 C28 C29 112.6(2) ?
N5 C28 H28A 109.1 ?
C29 C28 H28A 109.1 ?
N5 C28 H28B 109.1 ?
C29 C28 H28B 109.1 ?
H28A C28 H28B 107.8 ?
O7 C29 O8 124.5(3) ?
O7 C29 C28 125.3(2) ?
O8 C29 C28 110.2(2) ?
C29 O8 C30 115.3(2) ?
O2 C5 O1 126.6(3) ?
O2 C5 N1 123.1(2) ?
O1 C5 N1 110.2(2) ?
C5 O1 C1 120.1(2) ?
O1 C1 C2 112.1(2) ?
O1 C1 C4 108.4(2) ?
C2 C1 C4 113.3(4) ?
O1 C1 C3 102.4(2) ?
C2 C1 C3 110.5(3) ?
C4 C1 C3 109.7(3) ?
C1 C3 H3A 109.5 ?
C1 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
C1 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
C1 C2 H2A 109.5 ?
C1 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
C1 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
C1 C4 H4A 109.5 ?
C1 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
C1 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
O8 C30 H30A 109.5 ?
O8 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
O8 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C5 1.362(4) ?
N1 C6 1.452(3) ?
N1 H1 0.8800 ?
C6 C7 1.521(3) ?
C6 H6A 0.9900 ?
C6 H6B 0.9900 ?
C7 O3 1.240(3) ?
C7 N2 1.345(3) ?
N2 C8 1.425(3) y
N2 H2 0.8800 ?
C8 C9 1.343(4) y
C8 C16 1.491(4) ?
C9 C10 1.462(4) ?
C9 H9A 0.9500 ?
C10 C15 1.398(4) ?
C10 C11 1.402(4) ?
C15 C14 1.384(5) ?
C15 H15A 0.9500 ?
C14 C13 1.378(5) ?
C14 H14A 0.9500 ?
C13 C12 1.385(4) ?
C13 H13A 0.9500 ?
C12 C11 1.387(4) ?
C12 H12A 0.9500 ?
C11 H11A 0.9500 ?
C16 O4 1.239(3) ?
C16 N3 1.352(3) ?
N3 C17 1.447(3) ?
N3 H3 0.8800 ?
C17 C18 1.517(3) ?
C17 H17A 0.9900 ?
C17 H17B 0.9900 ?
C18 O5 1.235(3) ?
C18 N4 1.351(3) ?
N4 C19 1.420(3) y
N4 H4 0.8800 ?
C19 C20 1.344(3) y
C19 C27 1.494(3) ?
C20 C21 1.474(3) ?
C20 H20A 0.9500 ?
C21 C22 1.399(4) ?
C21 C26 1.401(3) ?
C26 C25 1.383(4) ?
C26 H26A 0.9500 ?
C25 C24 1.386(4) ?
C25 H25A 0.9500 ?
C24 C23 1.388(4) ?
C24 H24A 0.9500 ?
C23 C22 1.395(4) ?
C23 H23A 0.9500 ?
C22 H22A 0.9500 ?
C27 O6 1.237(3) ?
C27 N5 1.343(3) ?
N5 C28 1.442(3) ?
N5 H5 0.8800 ?
C28 C29 1.515(4) ?
C28 H28A 0.9900 ?
C28 H28B 0.9900 ?
C29 O7 1.198(4) ?
C29 O8 1.347(3) ?
O8 C30 1.447(3) ?
O2 C5 1.214(3) ?
C5 O1 1.342(3) ?
O1 C1 1.486(3) ?
C1 C2 1.500(4) ?
C1 C4 1.506(4) ?
C1 C3 1.506(4) ?
C3 H3A 0.9800 ?
C3 H3B 0.9800 ?
C3 H3C 0.9800 ?
C2 H2A 0.9800 ?
C2 H2B 0.9800 ?
C2 H2C 0.9800 ?
C4 H4A 0.9800 ?
C4 H4B 0.9800 ?
C4 H4C 0.9800 ?
C30 H30A 0.9800 ?
C30 H30B 0.9800 ?
C30 H30C 0.9800 ?
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
N4 H4 O3 . 0.88 1.99 2.836(3) 162
N5 H5 O4 . 0.88 2.18 3.047(3) 170
N2 H2 O6 1_565 0.88 1.89 2.738(3) 160
N3 H3 O5 2_656 0.88 2.04 2.857(3) 155
C4 H4C O3 2_657 0.98 2.50 3.422(4) 156
C30 H30B O4 2_746 0.98 2.48 3.419(4) 160
N3 H3 N2 . 0.88 2.43 2.771(3) 103
N4 H4 N3 . 0.88 2.39 2.742(3) 104
N5 H5 N4 . 0.88 2.45 2.795(3) 104
C11 H11A N2 . 0.95 2.51 3.100(4) 120
C22 H22A N4 . 0.95 2.58 3.105(3) 115
C2 H2A O2 . 0.98 2.36 2.955(5) 118
C4 H4A O2 . 0.98 2.53 3.089(4) 116
C9 H9A O4 . 0.95 2.48 2.848(3) 103
C11 H11A O2 . 0.95 2.58 3.412(4) 146
C20 H20A O6 . 0.95 2.48 2.839(3) 102
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
C6 N1 C5 O1 -176.7(2) y
N1 C5 O1 C1 173.6(2) y
C5 N1 C6 C7 88.3(3) y
N1 C6 C7 O3 65.9(3) ?
N1 C6 C7 N2 -112.9(2) y
O3 C7 N2 C8 1.7(4) ?
C6 C7 N2 C8 -179.6(2) y
C7 N2 C8 C9 -125.5(3) ?
C7 N2 C8 C16 56.8(3) y
N2 C8 C9 C10 1.2(5) y
C16 C8 C9 C10 178.9(3) ?
C8 C9 C10 C15 -164.4(3) y
C8 C9 C10 C11 14.6(5) y
C11 C10 C15 C14 -1.7(5) ?
C9 C10 C15 C14 177.4(3) ?
C10 C15 C14 C13 1.4(5) ?
C15 C14 C13 C12 -0.1(5) ?
C14 C13 C12 C11 -0.7(5) ?
C13 C12 C11 C10 0.4(5) ?
C15 C10 C11 C12 0.8(4) ?
C9 C10 C11 C12 -178.2(3) ?
C9 C8 C16 O4 25.5(4) y
N2 C8 C16 O4 -156.6(2) ?
C9 C8 C16 N3 -154.3(2) ?
N2 C8 C16 N3 23.5(3) y
O4 C16 N3 C17 5.9(4) ?
C8 C16 N3 C17 -174.2(2) y
C16 N3 C17 C18 65.6(3) y
N3 C17 C18 O5 -169.3(2) ?
N3 C17 C18 N4 9.9(3) y
O5 C18 N4 C19 13.8(4) ?
C17 C18 N4 C19 -165.4(2) y
C18 N4 C19 C20 -135.4(3) ?
C18 N4 C19 C27 54.2(3) y
N4 C19 C20 C21 4.0(4) y
C27 C19 C20 C21 174.3(2) ?
C19 C20 C21 C22 23.7(4) y
C19 C20 C21 C26 -155.4(3) y
C22 C21 C26 C25 -2.7(4) ?
C20 C21 C26 C25 176.4(3) ?
C21 C26 C25 C24 1.4(5) ?
C26 C25 C24 C23 0.7(5) ?
C25 C24 C23 C22 -1.6(4) ?
C24 C23 C22 C21 0.3(4) ?
C26 C21 C22 C23 1.9(4) ?
C20 C21 C22 C23 -177.2(2) ?
C20 C19 C27 O6 30.7(4) y
N4 C19 C27 O6 -158.3(2) ?
C20 C19 C27 N5 -145.9(2) ?
N4 C19 C27 N5 25.1(3) y
O6 C27 N5 C28 -2.2(4) ?
C19 C27 N5 C28 174.4(2) y
C27 N5 C28 C29 68.2(3) y
N5 C28 C29 O7 14.8(4) ?
N5 C28 C29 O8 -165.5(2) y
O7 C29 O8 C30 -2.0(4) ?
C28 C29 O8 C30 178.3(2) y
C6 N1 C5 O2 4.3(4) ?
O2 C5 O1 C1 -7.5(4) ?
C5 O1 C1 C2 60.1(4) ?
C5 O1 C1 C4 -65.6(3) ?
C5 O1 C1 C3 178.5(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21185632
