#------------------------------------------------------------------------------
#$Date: 2025-08-22 13:33:34 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301861 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/73/7157353.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7157353
loop_
_publ_author_name
'Tonali, Nicolo'
'Correia, Isabelle'
'Lesma, Jacopo'
'Bernadat, Guillaume'
'Ongeri, Sandrine'
'Lequin, Olivier'
_publ_section_title
;
 Introducing sequential aza-amino acids units induces repeated β-turns
 and helical conformations in peptides.
;
_journal_issue                   18
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3452
_journal_page_last               3458
_journal_paper_doi               10.1039/c9ob02654a
_journal_volume                  18
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C16 H32 N6 O5'
_chemical_formula_sum            'C16 H32 N6 O5'
_chemical_formula_weight         388.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-27 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.211(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4497(3)
_cell_length_b                   14.6303(4)
_cell_length_c                   15.2786(5)
_cell_measurement_reflns_used    6319
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     2218.83(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15632
_diffrn_reflns_point_group_measured_fraction_full 0.771
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.750
_diffrn_reflns_theta_min         3.045
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS : Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol / diethyl ether'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 1853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(11)
_refine_ls_extinction_coef       0.0057(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0575P)²+0.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.502
_reflns_Friedel_fraction_full    0.539
_reflns_Friedel_fraction_max     0.538
_reflns_number_gt                5852
_reflns_number_total             6219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ob02654a2.cif
_cod_data_source_block           nt135
_cod_depositor_comments          'Adding full bibliography for 7157353.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7157353
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8545(2) 0.41861(13) 0.95235(11) 0.0407(5) Uani 1 1 d . . . . .
O2 O 0.90104(17) 0.51752(16) 0.73313(11) 0.0416(5) Uani 1 1 d . . . . .
O3 O 0.62947(18) 0.32805(13) 0.61176(11) 0.0337(4) Uani 1 1 d . . . . .
O4 O 0.38233(19) 0.49783(17) 0.63961(11) 0.0449(5) Uani 1 1 d . . . . .
O5 O 0.2150(2) 0.55788(17) 0.51921(13) 0.0488(5) Uani 1 1 d . . . . .
O6 O 0.5186(2) 0.58801(14) 0.40746(11) 0.0429(5) Uani 1 1 d . . . . .
O7 O 0.17535(18) 0.47011(15) 0.30711(10) 0.0390(4) Uani 1 1 d . . . . .
O8 O 0.12520(18) 0.66662(13) 0.11733(10) 0.0328(4) Uani 1 1 d . . . . .
O9 O 0.28801(18) 0.49347(15) -0.00123(12) 0.0418(4) Uani 1 1 d . . . . .
O10 O 0.1661(2) 0.43216(15) -0.13921(12) 0.0497(5) Uani 1 1 d . . . . .
N1 N 0.7378(3) 0.34947(16) 0.82164(15) 0.0437(6) Uani 1 1 d . . . . .
H1A H 0.766724 0.295179 0.843967 0.052 Uiso 1 1 calc R U . . .
H1B H 0.682450 0.354711 0.765087 0.052 Uiso 1 1 calc R U . . .
N2 N 0.68341(19) 0.51564(15) 0.73184(12) 0.0305(4) Uani 1 1 d . . . . .
H2A H 0.598308 0.520296 0.698129 0.037 Uiso 1 1 calc R U . . .
N3 N 0.7382(2) 0.49235(17) 0.59791(12) 0.0333(5) Uani 1 1 d . . . . .
N4 N 0.6029(2) 0.47286(15) 0.55544(12) 0.0325(5) Uani 1 1 d . . . . .
H4 H 0.547885 0.515130 0.523619 0.039 Uiso 1 1 calc R U . . .
N5 N 0.4230(2) 0.37245(15) 0.51574(13) 0.0308(4) Uani 1 1 d . . . . .
N6 N 0.3382(2) 0.44769(16) 0.49199(12) 0.0325(5) Uani 1 1 d . . . . .
H6A H 0.297822 0.460522 0.433578 0.039 Uiso 1 1 calc R U . . .
N7 N 0.3490(3) 0.65110(16) 0.29626(14) 0.0403(5) Uani 1 1 d . . . . .
H7A H 0.357182 0.703341 0.326065 0.048 Uiso 1 1 calc R U . . .
H7B H 0.286758 0.644714 0.242403 0.048 Uiso 1 1 calc R U . . .
N8 N 0.28926(19) 0.48648(15) 0.20396(12) 0.0301(4) Uani 1 1 d . . . . .
H8A H 0.286359 0.484276 0.145809 0.036 Uiso 1 1 calc R U . . .
N9 N 0.05572(19) 0.49672(17) 0.15946(12) 0.0321(5) Uani 1 1 d . . . . .
N10 N 0.0589(2) 0.52066(15) 0.07199(12) 0.0305(4) Uani 1 1 d . . . . .
H10A H 0.040264 0.479887 0.027428 0.037 Uiso 1 1 calc R U . . .
N11 N 0.0872(2) 0.62573(15) -0.03280(12) 0.0295(4) Uani 1 1 d . . . . .
N12 N 0.0864(2) 0.55237(15) -0.09034(12) 0.0301(4) Uani 1 1 d . . . . .
H12A H 0.017257 0.544475 -0.140372 0.036 Uiso 1 1 calc R U . . .
C1 C 0.7774(2) 0.42324(19) 0.87311(15) 0.0315(5) Uani 1 1 d . . . . .
C2 C 0.7200(2) 0.51541(18) 0.83175(15) 0.0302(5) Uani 1 1 d . . . . .
H2B H 0.792470 0.562116 0.855362 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7805(2) 0.50866(18) 0.69069(15) 0.0314(5) Uani 1 1 d . . . . .
C4 C 0.5565(2) 0.38731(18) 0.56378(14) 0.0290(5) Uani 1 1 d . . . . .
C5 C 0.3174(2) 0.5013(2) 0.55837(16) 0.0365(6) Uani 1 1 d . . . . .
C6 C 0.5977(3) 0.5468(2) 0.85916(17) 0.0406(6) Uani 1 1 d . . . . .
H6B H 0.518245 0.509507 0.823765 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6171(3) 0.5343(3) 0.96174(19) 0.0540(9) Uani 1 1 d . . . . .
H7C H 0.636385 0.469937 0.978450 0.081 Uiso 1 1 calc R U . . .
H7D H 0.692487 0.572201 0.997747 0.081 Uiso 1 1 calc R U . . .
H7E H 0.534721 0.552700 0.974825 0.081 Uiso 1 1 calc R U . . .
C8 C 0.5676(4) 0.6467(3) 0.8320(2) 0.0566(9) Uani 1 1 d . . . . .
H8B H 0.555335 0.654028 0.766169 0.085 Uiso 1 1 calc R U . . .
H8C H 0.485093 0.665399 0.844804 0.085 Uiso 1 1 calc R U . . .
H8D H 0.642859 0.684900 0.867725 0.085 Uiso 1 1 calc R U . . .
C9 C 0.8318(3) 0.4632(3) 0.55126(19) 0.0522(8) Uani 1 1 d . . . . .
H9A H 0.923024 0.482611 0.586785 0.078 Uiso 1 1 calc R U . . .
H9B H 0.806812 0.490839 0.489775 0.078 Uiso 1 1 calc R U . . .
H9C H 0.829108 0.396496 0.545532 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3609(3) 0.2827(2) 0.51894(18) 0.0384(6) Uani 1 1 d . . . . .
H10B H 0.434640 0.236164 0.534015 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2943(4) 0.2780(3) 0.5932(3) 0.0612(9) Uani 1 1 d . . . . .
H11A H 0.254400 0.217281 0.592876 0.092 Uiso 1 1 calc R U . . .
H11B H 0.361537 0.288984 0.653352 0.092 Uiso 1 1 calc R U . . .
H11C H 0.223522 0.324537 0.581757 0.092 Uiso 1 1 calc R U . . .
C12 C 0.2647(4) 0.2592(3) 0.4248(2) 0.0597(9) Uani 1 1 d . . . . .
H12B H 0.223670 0.199468 0.427359 0.090 Uiso 1 1 calc R U . . .
H12C H 0.194013 0.305872 0.406240 0.090 Uiso 1 1 calc R U . . .
H12D H 0.314120 0.257175 0.379876 0.090 Uiso 1 1 calc R U . . .
C13 C 0.2012(3) 0.6458(2) 0.5627(2) 0.0501(8) Uani 1 1 d . . . . .
C14 C 0.0807(4) 0.6879(3) 0.4907(3) 0.0847(14) Uani 1 1 d . . . . .
H14A H 0.061102 0.747890 0.512034 0.127 Uiso 1 1 calc R U . . .
H14B H 0.101066 0.695027 0.432629 0.127 Uiso 1 1 calc R U . . .
H14C H 0.002200 0.647933 0.480864 0.127 Uiso 1 1 calc R U . . .
C15 C 0.3262(4) 0.7019(3) 0.5743(3) 0.0608(9) Uani 1 1 d . . . . .
H15A H 0.317864 0.760452 0.603171 0.091 Uiso 1 1 calc R U . . .
H15B H 0.404824 0.668758 0.613403 0.091 Uiso 1 1 calc R U . . .
H15C H 0.337259 0.712969 0.513802 0.091 Uiso 1 1 calc R U . . .
C16 C 0.1747(5) 0.6300(3) 0.6542(3) 0.0757(12) Uani 1 1 d . . . . .
H16A H 0.165840 0.689080 0.682059 0.113 Uiso 1 1 calc R U . . .
H16B H 0.091216 0.595039 0.643488 0.113 Uiso 1 1 calc R U . . .
H16C H 0.249920 0.595851 0.695834 0.113 Uiso 1 1 calc R U . . .
C17 C 0.4304(3) 0.58205(18) 0.33249(15) 0.0317(5) Uani 1 1 d . . . . .
C18 C 0.4172(2) 0.49386(19) 0.27767(15) 0.0332(5) Uani 1 1 d . . . . .
H18 H 0.421607 0.442108 0.321258 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1749(2) 0.48312(18) 0.22794(14) 0.0297(5) Uani 1 1 d . . . . .
C20 C 0.0914(2) 0.60833(18) 0.05616(14) 0.0275(5) Uani 1 1 d . . . . .
C21 C 0.1910(2) 0.4924(2) -0.07054(15) 0.0340(5) Uani 1 1 d . . . . .
C22 C 0.5394(3) 0.4847(3) 0.2423(2) 0.0506(8) Uani 1 1 d . . . . .
H22 H 0.621040 0.484700 0.298072 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5392(4) 0.3942(4) 0.1953(3) 0.0784(13) Uani 1 1 d . . . . .
H23A H 0.528960 0.344723 0.235743 0.118 Uiso 1 1 calc R U . . .
H23B H 0.464157 0.392486 0.137590 0.118 Uiso 1 1 calc R U . . .
H23C H 0.624405 0.386634 0.181878 0.118 Uiso 1 1 calc R U . . .
C24 C 0.5550(3) 0.5658(3) 0.1842(2) 0.0621(10) Uani 1 1 d . . . . .
H24A H 0.554425 0.622578 0.218128 0.093 Uiso 1 1 calc R U . . .
H24B H 0.640381 0.560639 0.170661 0.093 Uiso 1 1 calc R U . . .
H24C H 0.480133 0.566491 0.126373 0.093 Uiso 1 1 calc R U . . .
C25 C -0.0675(3) 0.5143(2) 0.18072(18) 0.0444(7) Uani 1 1 d . . . . .
H25A H -0.056150 0.495621 0.244302 0.067 Uiso 1 1 calc R U . . .
H25B H -0.141313 0.479397 0.138528 0.067 Uiso 1 1 calc R U . . .
H25C H -0.088422 0.579670 0.173731 0.067 Uiso 1 1 calc R U . . .
C26 C 0.1203(3) 0.71679(19) -0.06059(18) 0.0378(6) Uani 1 1 d . . . . .
H26 H 0.111178 0.761777 -0.013635 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2642(4) 0.7206(3) -0.0621(3) 0.0717(11) Uani 1 1 d . . . . .
H27A H 0.283330 0.781898 -0.080778 0.108 Uiso 1 1 calc R U . . .
H27B H 0.325560 0.707069 -0.000448 0.108 Uiso 1 1 calc R U . . .
H27C H 0.276866 0.675479 -0.106016 0.108 Uiso 1 1 calc R U . . .
C28 C 0.0184(4) 0.7425(2) -0.1528(2) 0.0601(9) Uani 1 1 d . . . . .
H28A H 0.040322 0.803153 -0.171478 0.090 Uiso 1 1 calc R U . . .
H28B H 0.021702 0.697446 -0.199521 0.090 Uiso 1 1 calc R U . . .
H28C H -0.072206 0.743587 -0.146815 0.090 Uiso 1 1 calc R U . . .
C29 C 0.2191(3) 0.3395(2) -0.1266(2) 0.0473(7) Uani 1 1 d . . . . .
C30 C 0.1864(5) 0.2973(3) -0.0454(3) 0.0796(13) Uani 1 1 d . . . . .
H30A H 0.221413 0.234675 -0.035797 0.119 Uiso 1 1 calc R U . . .
H30B H 0.228070 0.333595 0.010124 0.119 Uiso 1 1 calc R U . . .
H30C H 0.088478 0.296224 -0.057998 0.119 Uiso 1 1 calc R U . . .
C31 C 0.3671(4) 0.3408(4) -0.1158(4) 0.104(2) Uani 1 1 d . . . . .
H31A H 0.402308 0.278214 -0.107328 0.156 Uiso 1 1 calc R U . . .
H31B H 0.380888 0.367276 -0.171103 0.156 Uiso 1 1 calc R U . . .
H31C H 0.414710 0.377730 -0.061952 0.156 Uiso 1 1 calc R U . . .
C32 C 0.1383(4) 0.2928(3) -0.2153(3) 0.0661(10) Uani 1 1 d . . . . .
H32A H 0.166443 0.228767 -0.214010 0.099 Uiso 1 1 calc R U . . .
H32B H 0.042189 0.295476 -0.221231 0.099 Uiso 1 1 calc R U . . .
H32C H 0.153909 0.323860 -0.267808 0.099 Uiso 1 1 calc R U . . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O5 C13 121.0(2) . . ?
C21 O10 C29 122.7(2) . . ?
C3 N2 C2 119.89(19) . . ?
C3 N3 N4 118.2(2) . . ?
C3 N3 C9 120.9(2) . . ?
N4 N3 C9 117.2(2) . . ?
C4 N4 N3 119.0(2) . . ?
C4 N5 N6 118.2(2) . . ?
C4 N5 C10 120.5(2) . . ?
N6 N5 C10 117.6(2) . . ?
C5 N6 N5 120.18(19) . . ?
C19 N8 C18 117.83(18) . . ?
C19 N9 N10 118.79(19) . . ?
C19 N9 C25 121.1(2) . . ?
N10 N9 C25 117.46(19) . . ?
C20 N10 N9 119.17(19) . . ?
C20 N11 N12 118.5(2) . . ?
C20 N11 C26 121.1(2) . . ?
N12 N11 C26 118.24(19) . . ?
C21 N12 N11 120.89(19) . . ?
O1 C1 N1 121.8(2) . . ?
O1 C1 C2 120.5(2) . . ?
N1 C1 C2 117.64(19) . . ?
N2 C2 C1 112.1(2) . . ?
N2 C2 C6 108.54(19) . . ?
C1 C2 C6 113.8(2) . . ?
O2 C3 N2 122.7(2) . . ?
O2 C3 N3 120.7(2) . . ?
N2 C3 N3 116.6(2) . . ?
O3 C4 N4 122.0(2) . . ?
O3 C4 N5 122.8(2) . . ?
N4 C4 N5 115.2(2) . . ?
O4 C5 O5 126.6(3) . . ?
O4 C5 N6 125.0(2) . . ?
O5 C5 N6 108.5(2) . . ?
C8 C6 C7 110.1(3) . . ?
C8 C6 C2 109.4(3) . . ?
C7 C6 C2 112.9(2) . . ?
N5 C10 C11 112.2(3) . . ?
N5 C10 C12 109.8(2) . . ?
C11 C10 C12 112.3(3) . . ?
O5 C13 C15 109.0(3) . . ?
O5 C13 C14 101.7(3) . . ?
C15 C13 C14 110.9(3) . . ?
O5 C13 C16 110.6(3) . . ?
C15 C13 C16 112.0(3) . . ?
C14 C13 C16 112.2(3) . . ?
O6 C17 N7 122.1(2) . . ?
O6 C17 C18 119.1(2) . . ?
N7 C17 C18 118.7(2) . . ?
N8 C18 C17 113.0(2) . . ?
N8 C18 C22 112.5(2) . . ?
C17 C18 C22 109.0(2) . . ?
O7 C19 N8 122.8(2) . . ?
O7 C19 N9 120.0(2) . . ?
N8 C19 N9 117.18(19) . . ?
O8 C20 N10 122.9(2) . . ?
O8 C20 N11 122.4(2) . . ?
N10 C20 N11 114.6(2) . . ?
O9 C21 O10 126.8(3) . . ?
O9 C21 N12 125.4(2) . . ?
O10 C21 N12 107.8(2) . . ?
C23 C22 C24 113.1(3) . . ?
C23 C22 C18 111.5(3) . . ?
C24 C22 C18 112.9(3) . . ?
N11 C26 C27 111.3(3) . . ?
N11 C26 C28 109.3(2) . . ?
C27 C26 C28 112.8(3) . . ?
O10 C29 C31 109.8(3) . . ?
O10 C29 C32 102.7(3) . . ?
C31 C29 C32 111.7(3) . . ?
O10 C29 C30 108.3(3) . . ?
C31 C29 C30 113.7(4) . . ?
C32 C29 C30 110.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.229(3) . ?
O2 C3 1.230(3) . ?
O3 C4 1.233(3) . ?
O4 C5 1.215(3) . ?
O5 C5 1.338(3) . ?
O5 C13 1.476(4) . ?
O6 C17 1.229(3) . ?
O7 C19 1.223(3) . ?
O8 C20 1.233(3) . ?
O9 C21 1.216(3) . ?
O10 C21 1.333(3) . ?
O10 C29 1.454(4) . ?
N1 C1 1.323(4) . ?
N2 C3 1.354(3) . ?
N2 C2 1.453(3) . ?
N3 C3 1.367(3) . ?
N3 N4 1.389(3) . ?
N3 C9 1.443(4) . ?
N4 C4 1.362(3) . ?
N5 C4 1.375(3) . ?
N5 N6 1.389(3) . ?
N5 C10 1.472(4) . ?
N6 C5 1.352(3) . ?
N7 C17 1.325(4) . ?
N8 C19 1.356(3) . ?
N8 C18 1.458(3) . ?
N9 C19 1.368(3) . ?
N9 N10 1.392(3) . ?
N9 C25 1.446(3) . ?
N10 C20 1.367(3) . ?
N11 C20 1.370(3) . ?
N11 N12 1.386(3) . ?
N11 C26 1.472(3) . ?
N12 C21 1.359(3) . ?
C1 C2 1.530(4) . ?
C2 C6 1.534(4) . ?
C6 C8 1.524(5) . ?
C6 C7 1.527(4) . ?
C10 C11 1.507(4) . ?
C10 C12 1.515(4) . ?
C13 C15 1.505(5) . ?
C13 C14 1.520(5) . ?
C13 C16 1.525(5) . ?
C17 C18 1.521(4) . ?
C18 C22 1.540(4) . ?
C22 C23 1.506(5) . ?
C22 C24 1.520(5) . ?
C26 C27 1.511(5) . ?
C26 C28 1.524(4) . ?
C29 C31 1.504(5) . ?
C29 C32 1.517(5) . ?
C29 C30 1.518(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353282
