#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/11/7151169.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_7151169
loop_
_publ_author_name
'Wilson, Jennifer M.'
'Giordani, Federica'
'Farrugia, Louis J.'
'Barrett, Michael P.'
'Robins, David J.'
'Sutherland, Andrew'
_publ_section_title
;
 Synthesis, characterisation and anti-protozoal activity of
 carbamate-derived polyazamacrocycles.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3651
_journal_page_last               3656
_journal_paper_doi               10.1039/b710487a
_journal_volume                  5
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H56 N8 O8'
_chemical_formula_sum            'C44 H56 N8 O8'
_chemical_formula_weight         824.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-04-07T11:35:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.304(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0274(5)
_cell_length_b                   8.9869(5)
_cell_length_c                   21.2550(8)
_cell_measurement_reflns_used    4414
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.1
_cell_measurement_wavelength     0.71073
_cell_volume                     2105.87(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.533274E-1
_diffrn_orient_matrix_UB_12      0.280659E-1
_diffrn_orient_matrix_UB_13      -0.367907E-1
_diffrn_orient_matrix_UB_21      0.283205E-1
_diffrn_orient_matrix_UB_22      0.105406
_diffrn_orient_matrix_UB_23      0.37238E-2
_diffrn_orient_matrix_UB_31      0.676894E-1
_diffrn_orient_matrix_UB_32      -0.219898E-1
_diffrn_orient_matrix_UB_33      -0.29107E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21957
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.46
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
  Scaling and empirical absorption correction by SADABS
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0691P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                2631
_reflns_number_total             4331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710487a.cif
_cod_data_source_block           ljf130
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7151169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.63273(19) 1.0921(3) 0.56085(9) 0.0310(6) Uani 1 1 d . . .
H2A H 0.7146 1.135 0.568 0.037 Uiso 1 1 calc R . .
H2B H 0.6205 1.0769 0.515 0.037 Uiso 1 1 calc R . .
C3 C 0.62519(19) 0.9431(2) 0.59426(9) 0.0306(6) Uani 1 1 d . . .
H3A H 0.7049 0.8928 0.5928 0.037 Uiso 1 1 calc R . .
H3B H 0.6062 0.9599 0.639 0.037 Uiso 1 1 calc R . .
C5 C 0.5853(2) 0.7609(2) 0.51383(10) 0.0319(6) Uani 1 1 d . . .
H5A H 0.6332 0.6779 0.5323 0.038 Uiso 1 1 calc R . .
H5B H 0.6424 0.8265 0.4916 0.038 Uiso 1 1 calc R . .
C6 C 0.4954(2) 0.6966(3) 0.46546(9) 0.0340(6) Uani 1 1 d . . .
H6A H 0.5326 0.6089 0.4453 0.041 Uiso 1 1 calc R . .
H6B H 0.4223 0.6623 0.4874 0.041 Uiso 1 1 calc R . .
C11 C 0.4123(2) 0.7254(3) 0.36018(10) 0.0389(6) Uani 1 1 d . . .
H11A H 0.3655 0.7974 0.334 0.047 Uiso 1 1 calc R . .
H11B H 0.3553 0.647 0.3735 0.047 Uiso 1 1 calc R . .
C12 C 0.5070(2) 0.6549(3) 0.32008(10) 0.0412(7) Uani 1 1 d . . .
H12A H 0.5641 0.5961 0.3467 0.049 Uiso 1 1 calc R . .
H12B H 0.4681 0.5873 0.2889 0.049 Uiso 1 1 calc R . .
C13 C 0.6235(2) 0.7301(3) 0.23379(9) 0.0297(5) Uani 1 1 d . . .
C41 C 0.4792(2) 0.7463(2) 0.61138(10) 0.0291(5) Uani 1 1 d . . .
H41A H 0.5445 0.7037 0.6385 0.035 Uiso 1 1 calc R . .
H41B H 0.4375 0.6633 0.5892 0.035 Uiso 1 1 calc R . .
C42 C 0.3894(2) 0.8276(3) 0.65189(10) 0.0309(6) Uani 1 1 d . . .
H42A H 0.4306 0.9056 0.6773 0.037 Uiso 1 1 calc R . .
H42B H 0.3248 0.8744 0.6255 0.037 Uiso 1 1 calc R . .
C43 C 0.24865(19) 0.7584(3) 0.72947(9) 0.0261(5) Uani 1 1 d . . .
C111 C 0.72841(19) 0.8458(2) 0.14571(9) 0.0281(5) Uani 1 1 d . . .
C112 C 0.8298(2) 0.9309(3) 0.13415(10) 0.0339(6) Uani 1 1 d . . .
H112 H 0.8714 0.979 0.1681 0.041 Uiso 1 1 calc R . .
C113 C 0.8712(2) 0.9466(3) 0.07376(10) 0.0394(6) Uani 1 1 d . . .
H113 H 0.9397 1.0074 0.0662 0.047 Uiso 1 1 calc R . .
C114 C 0.8133(2) 0.8742(3) 0.02441(10) 0.0416(6) Uani 1 1 d . . .
H114 H 0.8418 0.8849 -0.0172 0.05 Uiso 1 1 calc R . .
C115 C 0.7139(2) 0.7861(3) 0.03581(10) 0.0400(6) Uani 1 1 d . . .
H115 H 0.6749 0.7348 0.0019 0.048 Uiso 1 1 calc R . .
C116 C 0.6700(2) 0.7715(2) 0.09609(10) 0.0335(6) Uani 1 1 d . . .
H116 H 0.6009 0.7115 0.1035 0.04 Uiso 1 1 calc R . .
C411 C 0.12410(19) 0.6431(2) 0.81203(9) 0.0259(5) Uani 1 1 d . . .
C412 C 0.13726(19) 0.5366(3) 0.85925(9) 0.0308(5) Uani 1 1 d . . .
H412 H 0.2038 0.4694 0.8589 0.037 Uiso 1 1 calc R . .
C413 C 0.0536(2) 0.5285(3) 0.90657(10) 0.0343(6) Uani 1 1 d . . .
H413 H 0.0628 0.4556 0.9387 0.041 Uiso 1 1 calc R . .
C414 C -0.0432(2) 0.6259(3) 0.90743(10) 0.0344(6) Uani 1 1 d . . .
H414 H -0.1009 0.6199 0.9398 0.041 Uiso 1 1 calc R . .
C415 C -0.0552(2) 0.7320(3) 0.86075(10) 0.0334(6) Uani 1 1 d . . .
H415 H -0.121 0.8003 0.8617 0.04 Uiso 1 1 calc R . .
C416 C 0.02723(19) 0.7408(2) 0.81235(10) 0.0299(6) Uani 1 1 d . . .
H416 H 0.0172 0.8129 0.78 0.036 Uiso 1 1 calc R . .
N1 N 0.45878(16) 0.8030(2) 0.41657(8) 0.0300(5) Uani 1 1 d . . .
N4 N 0.53184(15) 0.8461(2) 0.56542(7) 0.0275(5) Uani 1 1 d . . .
N11 N 0.68314(19) 0.8443(2) 0.20728(9) 0.0349(5) Uani 1 1 d . . .
N41 N 0.21143(17) 0.6416(2) 0.76408(8) 0.0287(5) Uani 1 1 d . . .
O11 O 0.57208(15) 0.77257(17) 0.28788(7) 0.0396(4) Uani 1 1 d . . .
O12 O 0.61676(13) 0.60425(17) 0.21280(7) 0.0339(4) Uani 1 1 d . . .
O41 O 0.33935(13) 0.71406(16) 0.69197(6) 0.0283(4) Uani 1 1 d . . .
O43 O 0.20802(13) 0.88405(18) 0.72966(6) 0.0323(4) Uani 1 1 d . . .
H11 H 0.697(2) 0.924(3) 0.2287(11) 0.048(8) Uiso 1 1 d . . .
H41 H 0.262(2) 0.567(3) 0.7653(10) 0.047(8) Uiso 1 1 d . . .
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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 0 0.16
-1 1 0 0.152
-1 0 0 0.242
-1 -1 0 0.291
1 1 0 0.211
0 1 0 0.163
0 0 1 0.062
0 0 -1 0.066
0 -1 0 0.251
1 0 0 0.241
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
N1 C2 C3 111.56(18) 3_676 . ?
N1 C2 H2A 109.3 3_676 . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 3_676 . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108 . . ?
N4 C3 C2 111.90(16) . . ?
N4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N4 C5 C6 115.72(18) . . ?
N4 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
N4 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
N1 C6 C5 113.37(19) . . ?
N1 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N1 C11 C12 115.37(19) . . ?
N1 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N1 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
O11 C12 C11 108.5(2) . . ?
O11 C12 H12A 110 . . ?
C11 C12 H12A 110 . . ?
O11 C12 H12B 110 . . ?
C11 C12 H12B 110 . . ?
H12A C12 H12B 108.4 . . ?
O12 C13 O11 123.5(2) . . ?
O12 C13 N11 125.4(2) . . ?
O11 C13 N11 111.06(19) . . ?
N4 C41 C42 111.13(18) . . ?
N4 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
N4 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108 . . ?
O41 C42 C41 104.95(17) . . ?
O41 C42 H42A 110.8 . . ?
C41 C42 H42A 110.8 . . ?
O41 C42 H42B 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.8 . . ?
O43 C43 N41 127.1(2) . . ?
O43 C43 O41 123.6(2) . . ?
N41 C43 O41 109.27(19) . . ?
C112 C111 C116 119.5(2) . . ?
C112 C111 N11 118.4(2) . . ?
C116 C111 N11 122.0(2) . . ?
C113 C112 C111 120.6(2) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C112 120.2(2) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C115 C114 C113 119.6(2) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C114 C115 C116 120.8(2) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C115 C116 C111 119.3(2) . . ?
C115 C116 H116 120.3 . . ?
C111 C116 H116 120.3 . . ?
C416 C411 C412 120.1(2) . . ?
C416 C411 N41 123.14(19) . . ?
C412 C411 N41 116.7(2) . . ?
C413 C412 C411 120.0(2) . . ?
C413 C412 H412 120 . . ?
C411 C412 H412 120 . . ?
C414 C413 C412 120.4(2) . . ?
C414 C413 H413 119.8 . . ?
C412 C413 H413 119.8 . . ?
C413 C414 C415 119.3(2) . . ?
C413 C414 H414 120.3 . . ?
C415 C414 H414 120.3 . . ?
C414 C415 C416 121.1(2) . . ?
C414 C415 H415 119.4 . . ?
C416 C415 H415 119.4 . . ?
C411 C416 C415 119.0(2) . . ?
C411 C416 H416 120.5 . . ?
C415 C416 H416 120.5 . . ?
C6 N1 C11 110.82(18) . . ?
C6 N1 C2 111.59(16) . 3_676 ?
C11 N1 C2 109.96(17) . 3_676 ?
C41 N4 C5 110.64(17) . . ?
C41 N4 C3 111.79(15) . . ?
C5 N4 C3 109.28(16) . . ?
C13 N11 C111 125.5(2) . . ?
C13 N11 H11 119.6(16) . . ?
C111 N11 H11 114.9(16) . . ?
C43 N41 C411 127.1(2) . . ?
C43 N41 H41 114.4(16) . . ?
C411 N41 H41 115.4(16) . . ?
C13 O11 C12 114.59(17) . . ?
C43 O41 C42 115.88(17) . . ?
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
C2 N1 1.469(3) 3_676 ?
C2 C3 1.519(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 N4 1.472(3) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C5 N4 1.472(3) . ?
C5 C6 1.525(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 N1 1.462(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C11 N1 1.469(3) . ?
C11 C12 1.503(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 O11 1.457(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 O12 1.218(2) . ?
C13 O11 1.349(2) . ?
C13 N11 1.349(3) . ?
C41 N4 1.456(3) . ?
C41 C42 1.514(3) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 O41 1.446(2) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 O43 1.215(3) . ?
C43 N41 1.351(3) . ?
C43 O41 1.353(2) . ?
C111 C112 1.381(3) . ?
C111 C116 1.393(3) . ?
C111 N11 1.411(3) . ?
C112 C113 1.379(3) . ?
C112 H112 0.95 . ?
C113 C114 1.379(3) . ?
C113 H113 0.95 . ?
C114 C115 1.378(3) . ?
C114 H114 0.95 . ?
C115 C116 1.386(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C411 C416 1.383(3) . ?
C411 C412 1.392(3) . ?
C411 N41 1.418(3) . ?
C412 C413 1.382(3) . ?
C412 H412 0.95 . ?
C413 C414 1.381(3) . ?
C413 H413 0.95 . ?
C414 C415 1.381(3) . ?
C414 H414 0.95 . ?
C415 C416 1.391(3) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
N1 C2 1.469(3) 3_676 ?
N11 H11 0.86(3) . ?
N41 H41 0.87(2) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N4 83.4(2) 3_676 . . . ?
N4 C5 C6 N1 83.6(2) . . . . ?
N1 C11 C12 O11 -72.1(2) . . . . ?
N4 C41 C42 O41 176.44(15) . . . . ?
C116 C111 C112 C113 2.1(3) . . . . ?
N11 C111 C112 C113 -174.2(2) . . . . ?
C111 C112 C113 C114 -1.7(4) . . . . ?
C112 C113 C114 C115 0.0(4) . . . . ?
C113 C114 C115 C116 1.1(4) . . . . ?
C114 C115 C116 C111 -0.7(3) . . . . ?
C112 C111 C116 C115 -0.9(3) . . . . ?
N11 C111 C116 C115 175.3(2) . . . . ?
C416 C411 C412 C413 -0.1(3) . . . . ?
N41 C411 C412 C413 -178.16(19) . . . . ?
C411 C412 C413 C414 -0.1(3) . . . . ?
C412 C413 C414 C415 -0.4(3) . . . . ?
C413 C414 C415 C416 1.1(3) . . . . ?
C412 C411 C416 C415 0.8(3) . . . . ?
N41 C411 C416 C415 178.73(19) . . . . ?
C414 C415 C416 C411 -1.3(3) . . . . ?
C5 C6 N1 C11 158.47(18) . . . . ?
C5 C6 N1 C2 -78.6(2) . . . 3_676 ?
C12 C11 N1 C6 -75.7(2) . . . . ?
C12 C11 N1 C2 160.5(2) . . . 3_676 ?
C42 C41 N4 C5 -161.06(17) . . . . ?
C42 C41 N4 C3 76.9(2) . . . . ?
C6 C5 N4 C41 76.5(2) . . . . ?
C6 C5 N4 C3 -160.00(18) . . . . ?
C2 C3 N4 C41 -149.80(18) . . . . ?
C2 C3 N4 C5 87.4(2) . . . . ?
O12 C13 N11 C111 12.5(4) . . . . ?
O11 C13 N11 C111 -168.19(19) . . . . ?
C112 C111 N11 C13 -150.6(2) . . . . ?
C116 C111 N11 C13 33.2(3) . . . . ?
O43 C43 N41 C411 -5.9(3) . . . . ?
O41 C43 N41 C411 175.46(17) . . . . ?
C416 C411 N41 C43 30.3(3) . . . . ?
C412 C411 N41 C43 -151.7(2) . . . . ?
O12 C13 O11 C12 0.1(3) . . . . ?
N11 C13 O11 C12 -179.22(18) . . . . ?
C11 C12 O11 C13 -155.05(18) . . . . ?
O43 C43 O41 C42 1.5(3) . . . . ?
N41 C43 O41 C42 -179.84(16) . . . . ?
C41 C42 O41 C43 -174.93(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 24178612
