#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/17/7151785.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_7151785
loop_
_publ_author_name
'Amat, Mercedes'
'Arróniz, Carlos'
'Molins, Elies'
'Escolano, Carmen'
'Bosch, Joan'
_publ_section_title
;
 Highly stereoselective double (R)-phenylglycinol-induced
 cyclocondensation reactions of symmetric aryl bis(oxoacids).
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2175
_journal_page_last               2184
_journal_paper_doi               10.1039/c0ob00970a
_journal_volume                  9
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H29 N2 O4'
_chemical_formula_sum            'C30 H30 N2 O4'
_chemical_formula_weight         482.56
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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             2010-02-09T16:25:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.737(8)
_cell_length_b                   10.015(6)
_cell_length_c                   26.408(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      8.5
_cell_measurement_wavelength     0.71073
_cell_volume                     2575(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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      294(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.018217
_diffrn_orient_matrix_UB_12      0.005643
_diffrn_orient_matrix_UB_13      -0.037214
_diffrn_orient_matrix_UB_21      -0.09686
_diffrn_orient_matrix_UB_22      0.029307
_diffrn_orient_matrix_UB_23      -0.005798
_diffrn_orient_matrix_UB_31      0.02881
_diffrn_orient_matrix_UB_32      0.095327
_diffrn_orient_matrix_UB_33      0.004028
_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
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3175
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.54
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.3888
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    calcd
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1298P)²+0.2261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2124
_reflns_number_gt                2287
_reflns_number_total             3175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob00970a.txt
_cod_data_source_block           jb80
_cod_database_code               7151785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
O14 O 0.6588(5) 0.2681(3) 0.82688(15) 0.0866(11) Uani 1 1 d . . .
O18 O 0.5814(4) 0.1951(4) 0.73552(14) 0.0851(11) Uani 1 1 d . . .
H18 H 0.6119 0.2416 0.7585 0.128 Uiso 1 1 calc R . .
O34 O 0.0791(4) 0.0208(5) 0.88441(17) 0.0966(13) Uani 1 1 d . . .
O38 O 0.2450(5) -0.3290(3) 0.95306(13) 0.0893(12) Uani 1 1 d . . .
N15 N 0.6787(3) 0.0390(3) 0.83461(12) 0.0464(7) Uani 1 1 d . . .
N35 N 0.2400(4) -0.1268(3) 0.91482(14) 0.0595(9) Uani 1 1 d . . .
C1 C 0.6568(5) -0.1822(4) 0.87637(13) 0.0477(9) Uani 1 1 d . . .
C2 C 0.5180(4) -0.1704(4) 0.88868(13) 0.0468(9) Uani 1 1 d . . .
H2 H 0.4802 -0.0857 0.8924 0.056 Uiso 1 1 calc R . .
C3 C 0.4349(5) -0.2807(4) 0.89557(16) 0.0559(10) Uani 1 1 d . . .
C4 C 0.4922(7) -0.4074(4) 0.8917(2) 0.0740(15) Uani 1 1 d . . .
H4 H 0.4383 -0.4826 0.8972 0.089 Uiso 1 1 calc R . .
C5 C 0.6287(7) -0.4210(4) 0.8797(2) 0.0784(16) Uani 1 1 d . . .
H5 H 0.6668 -0.5058 0.8769 0.094 Uiso 1 1 calc R . .
C6 C 0.7100(5) -0.3094(4) 0.87185(17) 0.0654(13) Uani 1 1 d . . .
H6 H 0.8021 -0.3203 0.8634 0.079 Uiso 1 1 calc R . .
C11 C 0.7419(4) -0.0580(4) 0.87052(14) 0.0475(8) Uani 1 1 d . . .
H11 H 0.8338 -0.0823 0.8585 0.057 Uiso 1 1 calc R . .
C12 C 0.7547(5) 0.0265(5) 0.91922(15) 0.0628(11) Uani 1 1 d . . .
H12A H 0.6746 0.0152 0.9406 0.075 Uiso 1 1 calc R . .
H12B H 0.836 0.0017 0.9382 0.075 Uiso 1 1 calc R . .
C13 C 0.7652(6) 0.1682(5) 0.90041(19) 0.0723(13) Uani 1 1 d . . .
H13A H 0.7206 0.2294 0.9237 0.087 Uiso 1 1 calc R . .
H13B H 0.8604 0.1945 0.8965 0.087 Uiso 1 1 calc R . .
C14 C 0.6933(5) 0.1670(4) 0.85030(19) 0.0612(11) Uani 1 1 d . . .
C16 C 0.6424(4) -0.0102(4) 0.78383(14) 0.0487(9) Uani 1 1 d . . .
H16 H 0.5999 -0.0978 0.7892 0.058 Uiso 1 1 calc R . .
C17 C 0.5350(5) 0.0731(6) 0.75541(19) 0.0680(13) Uani 1 1 d . . .
H17A H 0.4991 0.0197 0.7278 0.082 Uiso 1 1 calc R . .
H17B H 0.4594 0.0912 0.7783 0.082 Uiso 1 1 calc R . .
C19 C 0.7711(5) -0.0367(4) 0.75210(13) 0.0512(9) Uani 1 1 d . . .
C20 C 0.8885(4) 0.0393(5) 0.75694(16) 0.0590(11) Uani 1 1 d . . .
H20 H 0.8904 0.1102 0.7797 0.071 Uiso 1 1 calc R . .
C21 C 1.0031(5) 0.0106(6) 0.7283(2) 0.0805(16) Uani 1 1 d . . .
H21 H 1.0823 0.0613 0.7325 0.097 Uiso 1 1 calc R . .
C22 C 1.0020(7) -0.0916(7) 0.6936(2) 0.093(2) Uani 1 1 d . . .
H22 H 1.0788 -0.108 0.6736 0.112 Uiso 1 1 calc R . .
C23 C 0.8874(8) -0.1687(6) 0.6887(2) 0.095(2) Uani 1 1 d . . .
H23 H 0.8871 -0.2401 0.6661 0.114 Uiso 1 1 calc R . .
C24 C 0.7703(7) -0.1409(5) 0.71747(19) 0.0764(15) Uani 1 1 d . . .
H24 H 0.6917 -0.1924 0.7134 0.092 Uiso 1 1 calc R . .
C31 C 0.2814(5) -0.2663(4) 0.90724(17) 0.0628(12) Uani 1 1 d . . .
C32 C 0.1873(6) -0.3127(6) 0.8633(2) 0.0788(16) Uani 1 1 d . . .
H32A H 0.2372 -0.3697 0.84 0.095 Uiso 1 1 calc R . .
H32B H 0.1085 -0.3613 0.8762 0.095 Uiso 1 1 calc R . .
C33 C 0.1426(6) -0.1847(7) 0.8374(2) 0.0905(17) Uani 1 1 d . . .
H33A H 0.0512 -0.1935 0.8232 0.109 Uiso 1 1 calc R . .
H33B H 0.2061 -0.16 0.8107 0.109 Uiso 1 1 calc R . .
C34 C 0.1447(5) -0.0822(6) 0.8806(2) 0.0738(14) Uani 1 1 d . . .
C36 C 0.2458(6) -0.0953(5) 0.96956(17) 0.0685(13) Uani 1 1 d . . .
H36 H 0.1535 -0.0698 0.9808 0.082 Uiso 1 1 calc R . .
C37 C 0.2793(9) -0.2326(5) 0.99170(18) 0.093(2) Uani 1 1 d . . .
H37A H 0.376 -0.2384 1.0002 0.112 Uiso 1 1 calc R . .
H37B H 0.2258 -0.2486 1.0221 0.112 Uiso 1 1 calc R . .
C39 C 0.3438(5) 0.0174(4) 0.98231(17) 0.0588(10) Uani 1 1 d . . .
C40 C 0.3444(7) 0.1306(5) 0.9514(3) 0.0840(16) Uani 1 1 d . . .
H40 H 0.2902 0.1343 0.9225 0.101 Uiso 1 1 calc R . .
C41 C 0.4274(8) 0.2372(6) 0.9647(4) 0.113(2) Uani 1 1 d . . .
H41 H 0.4248 0.3144 0.9452 0.135 Uiso 1 1 calc R . .
C42 C 0.5112(8) 0.2324(8) 1.0048(4) 0.116(3) Uani 1 1 d . . .
H42 H 0.5702 0.3029 1.012 0.139 Uiso 1 1 calc R . .
C43 C 0.5082(7) 0.1237(7) 1.0342(3) 0.098(2) Uani 1 1 d . . .
H43 H 0.5636 0.1209 1.0629 0.117 Uiso 1 1 calc R . .
C44 C 0.4275(7) 0.0183(6) 1.0235(2) 0.0842(16) Uani 1 1 d . . .
H44 H 0.429 -0.0556 1.0448 0.101 Uiso 1 1 calc R . .
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-5 -1 5
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
C31 O38 C37 104.5(3) . . ?
C14 N15 C16 128.4(3) . . ?
C14 N15 C11 112.3(3) . . ?
C16 N15 C11 117.4(3) . . ?
C34 N35 C31 114.0(4) . . ?
C34 N35 C36 126.9(4) . . ?
C31 N35 C36 109.0(4) . . ?
C6 C1 C2 117.5(4) . . ?
C6 C1 C11 123.2(4) . . ?
C2 C1 C11 119.2(3) . . ?
C3 C2 C1 122.0(4) . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 C31 121.5(4) . . ?
C4 C3 C31 119.5(4) . . ?
C5 C4 C3 119.8(5) . . ?
C4 C5 C6 120.5(4) . . ?
C1 C6 C5 121.1(5) . . ?
N15 C11 C1 112.1(3) . . ?
N15 C11 C12 101.9(3) . . ?
C1 C11 C12 114.4(3) . . ?
C13 C12 C11 104.3(3) . . ?
C14 C13 C12 104.6(3) . . ?
O14 C14 N15 126.5(5) . . ?
O14 C14 C13 124.3(4) . . ?
N15 C14 C13 109.1(4) . . ?
N15 C16 C19 111.1(3) . . ?
N15 C16 C17 115.3(3) . . ?
C19 C16 C17 112.6(3) . . ?
O18 C17 C16 115.9(4) . . ?
C20 C19 C24 118.7(4) . . ?
C20 C19 C16 122.2(3) . . ?
C24 C19 C16 119.1(4) . . ?
C21 C20 C19 120.4(5) . . ?
C22 C21 C20 121.0(6) . . ?
C23 C22 C21 119.5(5) . . ?
C22 C23 C24 120.2(5) . . ?
C19 C24 C23 120.3(6) . . ?
O38 C31 N35 103.8(3) . . ?
O38 C31 C3 112.1(4) . . ?
N35 C31 C3 112.6(3) . . ?
O38 C31 C32 111.2(4) . . ?
N35 C31 C32 103.0(4) . . ?
C3 C31 C32 113.5(4) . . ?
C33 C32 C31 104.7(4) . . ?
C32 C33 C34 103.1(5) . . ?
O34 C34 N35 125.3(5) . . ?
O34 C34 C33 128.4(5) . . ?
N35 C34 C33 106.3(5) . . ?
N35 C36 C39 113.5(4) . . ?
N35 C36 C37 101.0(3) . . ?
C39 C36 C37 116.8(5) . . ?
O38 C37 C36 106.3(4) . . ?
C44 C39 C40 117.4(5) . . ?
C44 C39 C36 124.0(5) . . ?
C40 C39 C36 118.5(5) . . ?
C41 C40 C39 118.7(6) . . ?
C42 C41 C40 121.9(7) . . ?
C43 C42 C41 118.4(7) . . ?
C42 C43 C44 121.9(7) . . ?
C43 C44 C39 121.5(6) . . ?
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
O14 C14 1.234(6) . ?
O18 C17 1.405(6) . ?
O34 C34 1.217(7) . ?
O38 C31 1.408(5) . ?
O38 C37 1.444(6) . ?
N15 C14 1.355(5) . ?
N15 C16 1.472(5) . ?
N15 C11 1.491(5) . ?
N35 C34 1.370(7) . ?
N35 C31 1.468(6) . ?
N35 C36 1.481(6) . ?
C1 C6 1.380(6) . ?
C1 C2 1.395(6) . ?
C1 C11 1.503(6) . ?
C2 C3 1.381(6) . ?
C3 C4 1.389(7) . ?
C3 C31 1.533(7) . ?
C4 C5 1.373(9) . ?
C5 C6 1.386(8) . ?
C11 C12 1.545(5) . ?
C12 C13 1.507(7) . ?
C13 C14 1.497(8) . ?
C16 C19 1.531(6) . ?
C16 C17 1.533(6) . ?
C19 C20 1.380(6) . ?
C19 C24 1.387(6) . ?
C20 C21 1.378(6) . ?
C21 C22 1.374(9) . ?
C22 C23 1.363(9) . ?
C23 C24 1.399(9) . ?
C31 C32 1.549(7) . ?
C32 C33 1.516(9) . ?
C33 C34 1.535(8) . ?
C36 C39 1.516(6) . ?
C36 C37 1.529(7) . ?
C39 C44 1.360(7) . ?
C39 C40 1.397(7) . ?
C40 C41 1.383(8) . ?
C41 C42 1.338(12) . ?
C42 C43 1.338(11) . ?
C43 C44 1.346(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O18 H18 O14 0.82 1.88 2.631(6) 151.4 .
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
C6 C1 C2 C3 -0.9(6) . . . . ?
C11 C1 C2 C3 -178.7(4) . . . . ?
C1 C2 C3 C4 2.1(6) . . . . ?
C1 C2 C3 C31 -177.8(4) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C31 C3 C4 C5 178.0(5) . . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
C2 C1 C6 C5 -0.5(6) . . . . ?
C11 C1 C6 C5 177.2(5) . . . . ?
C4 C5 C6 C1 0.7(8) . . . . ?
C14 N15 C11 C1 141.1(4) . . . . ?
C16 N15 C11 C1 -53.4(4) . . . . ?
C14 N15 C11 C12 18.3(4) . . . . ?
C16 N15 C11 C12 -176.2(3) . . . . ?
C6 C1 C11 N15 129.7(4) . . . . ?
C2 C1 C11 N15 -52.6(4) . . . . ?
C6 C1 C11 C12 -114.9(4) . . . . ?
C2 C1 C11 C12 62.8(5) . . . . ?
N15 C11 C12 C13 -26.8(5) . . . . ?
C1 C11 C12 C13 -148.0(4) . . . . ?
C11 C12 C13 C14 26.3(5) . . . . ?
C16 N15 C14 O14 11.7(8) . . . . ?
C11 N15 C14 O14 175.3(5) . . . . ?
C16 N15 C14 C13 -165.5(4) . . . . ?
C11 N15 C14 C13 -2.0(5) . . . . ?
C12 C13 C14 O14 166.8(5) . . . . ?
C12 C13 C14 N15 -15.8(5) . . . . ?
C14 N15 C16 C19 91.8(5) . . . . ?
C11 N15 C16 C19 -71.1(4) . . . . ?
C14 N15 C16 C17 -37.9(6) . . . . ?
C11 N15 C16 C17 159.2(4) . . . . ?
N15 C16 C17 O18 74.7(5) . . . . ?
C19 C16 C17 O18 -54.3(5) . . . . ?
N15 C16 C19 C20 -33.3(5) . . . . ?
C17 C16 C19 C20 97.8(5) . . . . ?
N15 C16 C19 C24 146.3(4) . . . . ?
C17 C16 C19 C24 -82.6(5) . . . . ?
C24 C19 C20 C21 -0.8(6) . . . . ?
C16 C19 C20 C21 178.9(4) . . . . ?
C19 C20 C21 C22 1.6(7) . . . . ?
C20 C21 C22 C23 -2.3(8) . . . . ?
C21 C22 C23 C24 2.3(9) . . . . ?
C20 C19 C24 C23 0.8(7) . . . . ?
C16 C19 C24 C23 -178.8(4) . . . . ?
C22 C23 C24 C19 -1.6(9) . . . . ?
C37 O38 C31 N35 -39.2(6) . . . . ?
C37 O38 C31 C3 82.6(5) . . . . ?
C37 O38 C31 C32 -149.2(5) . . . . ?
C34 N35 C31 O38 -120.1(4) . . . . ?
C36 N35 C31 O38 27.9(5) . . . . ?
C34 N35 C31 C3 118.5(5) . . . . ?
C36 N35 C31 C3 -93.5(4) . . . . ?
C34 N35 C31 C32 -4.1(5) . . . . ?
C36 N35 C31 C32 143.9(4) . . . . ?
C2 C3 C31 O38 -122.1(4) . . . . ?
C4 C3 C31 O38 58.0(6) . . . . ?
C2 C3 C31 N35 -5.6(6) . . . . ?
C4 C3 C31 N35 174.5(4) . . . . ?
C2 C3 C31 C32 110.9(5) . . . . ?
C4 C3 C31 C32 -69.0(6) . . . . ?
O38 C31 C32 C33 131.7(5) . . . . ?
N35 C31 C32 C33 21.1(5) . . . . ?
C3 C31 C32 C33 -100.9(5) . . . . ?
C31 C32 C33 C34 -29.2(5) . . . . ?
C31 N35 C34 O34 167.1(5) . . . . ?
C36 N35 C34 O34 25.9(8) . . . . ?
C31 N35 C34 C33 -14.6(6) . . . . ?
C36 N35 C34 C33 -155.7(4) . . . . ?
C32 C33 C34 O34 -154.5(6) . . . . ?
C32 C33 C34 N35 27.3(6) . . . . ?
C34 N35 C36 C39 -97.1(6) . . . . ?
C31 N35 C36 C39 120.2(4) . . . . ?
C34 N35 C36 C37 137.2(5) . . . . ?
C31 N35 C36 C37 -5.5(6) . . . . ?
C31 O38 C37 C36 36.6(7) . . . . ?
N35 C36 C37 O38 -18.3(6) . . . . ?
C39 C36 C37 O38 -141.9(4) . . . . ?
N35 C36 C39 C44 -140.0(5) . . . . ?
C37 C36 C39 C44 -23.2(7) . . . . ?
N35 C36 C39 C40 43.1(6) . . . . ?
C37 C36 C39 C40 160.0(5) . . . . ?
C44 C39 C40 C41 -1.1(8) . . . . ?
C36 C39 C40 C41 176.0(5) . . . . ?
C39 C40 C41 C42 3.1(11) . . . . ?
C40 C41 C42 C43 -3.8(12) . . . . ?
C41 C42 C43 C44 2.5(11) . . . . ?
C42 C43 C44 C39 -0.5(10) . . . . ?
C40 C39 C44 C43 -0.2(8) . . . . ?
C36 C39 C44 C43 -177.1(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653479
2 PubChem 53349747
