#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/46/4024612.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_4024612
loop_
_publ_author_name
'Carlos Saavedra'
'Rosendo Hernández'
'Alicia Boto'
'Eleuterio Álvarez'
_publ_section_title
;
Catalytic, One-Pot Synthesis of β-Amino Acids from α-Amino Acids.
Preparation of α,β-Peptide Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4655
_journal_page_last               4665
_journal_paper_doi               10.1021/jo9004487
_journal_volume                  74
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C28 H30 N2 O4'
_chemical_formula_sum            'C28 H30 N2 O4'
_chemical_formula_weight         458.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0390(7)
_cell_length_b                   13.2921(9)
_cell_length_c                   19.1025(13)
_cell_measurement_reflns_used    7199
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.29
_cell_volume                     2549.0(3)
_computing_cell_refinement       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_collection       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_reduction        'Bruker (2006). APEX 2. Version 2.1.'
_computing_molecular_graphics    'XP, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_refinement  'XL, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_solution    'Bruker (2006). APEX 2. Version 2.1.'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47290
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0642
_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)+(0.0679P)²+1.0037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                2430
_reflns_number_total             4266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9004487_si_011.cif
_cod_data_source_block           100
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4024612
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
O1 O 0.4302(6) 1.0844(3) 0.9619(2) 0.1208(17) Uani 1 1 d . . .
O2 O 0.4760(5) 0.9550(2) 1.02693(16) 0.0940(13) Uani 1 1 d . . .
O3 O 0.6599(2) 0.6600(2) 1.12953(14) 0.0579(7) Uani 1 1 d . . .
O1' O 0.6541(2) 0.77201(19) 0.94202(14) 0.0516(6) Uani 1 1 d . . .
N1 N 0.4479(3) 0.8287(2) 0.91680(16) 0.0435(7) Uani 1 1 d D . .
H1N H 0.362(2) 0.816(3) 0.9032(19) 0.052 Uiso 1 1 d D . .
N2 N 0.4702(3) 0.6773(2) 1.06736(14) 0.0399(6) Uani 1 1 d D . .
H2N H 0.389(2) 0.711(2) 1.0652(19) 0.048 Uiso 1 1 d D . .
C1 C 0.4612(5) 0.9989(3) 0.9673(2) 0.0589(10) Uani 1 1 d . . .
C2 C 0.4919(4) 0.9314(3) 0.90552(19) 0.0498(9) Uani 1 1 d . . .
H2 H 0.5891 0.9291 0.9012 0.060 Uiso 1 1 calc R . .
C3 C 0.4386(5) 0.9741(3) 0.8364(2) 0.0603(11) Uani 1 1 d . . .
H3A H 0.3421 0.9713 0.8368 0.072 Uiso 1 1 calc R . .
H3B H 0.4646 1.0442 0.8325 0.072 Uiso 1 1 calc R . .
C4 C 0.4889(5) 0.9182(3) 0.7742(2) 0.0650(11) Uani 1 1 d . . .
C5 C 0.6214(6) 0.9271(6) 0.7538(3) 0.1018(19) Uani 1 1 d . . .
H5 H 0.6787 0.9691 0.7784 0.122 Uiso 1 1 calc R . .
C6 C 0.6677(10) 0.8733(8) 0.6968(4) 0.154(4) Uani 1 1 d . . .
H6 H 0.7560 0.8791 0.6826 0.185 Uiso 1 1 calc R . .
C7 C 0.5790(15) 0.8097(8) 0.6607(4) 0.159(5) Uani 1 1 d . . .
H7 H 0.6090 0.7717 0.6229 0.191 Uiso 1 1 calc R . .
C8 C 0.4521(13) 0.8041(6) 0.6806(4) 0.144(4) Uani 1 1 d . . .
H8 H 0.3931 0.7637 0.6558 0.173 Uiso 1 1 calc R . .
C9 C 0.4080(8) 0.8566(4) 0.7368(3) 0.0995(19) Uani 1 1 d . . .
H9 H 0.3193 0.8503 0.7501 0.119 Uiso 1 1 calc R . .
C10 C 0.4648(8) 1.0168(4) 1.0885(3) 0.114(2) Uani 1 1 d . . .
H10A H 0.3753 1.0415 1.0925 0.171 Uiso 1 1 calc R . .
H10B H 0.5252 1.0726 1.0850 0.171 Uiso 1 1 calc R . .
H10C H 0.4865 0.9776 1.1292 0.171 Uiso 1 1 calc R . .
C11 C 0.5472(3) 0.6970(2) 1.12349(17) 0.0403(7) Uani 1 1 d . . .
C12 C 0.4953(3) 0.7666(3) 1.17842(16) 0.0450(8) Uani 1 1 d . . .
C13 C 0.5846(5) 0.8129(4) 1.2232(2) 0.0693(12) Uani 1 1 d . . .
H13 H 0.6749 0.7986 1.2190 0.083 Uiso 1 1 calc R . .
C14 C 0.5433(5) 0.8791(5) 1.2734(2) 0.0854(16) Uani 1 1 d . . .
H14 H 0.6058 0.9098 1.3023 0.102 Uiso 1 1 calc R . .
C15 C 0.4114(5) 0.9007(4) 1.2814(2) 0.0840(16) Uani 1 1 d . . .
H15 H 0.3835 0.9464 1.3153 0.101 Uiso 1 1 calc R . .
C16 C 0.3209(5) 0.8541(5) 1.2390(2) 0.0880(17) Uani 1 1 d . . .
H16 H 0.2306 0.8670 1.2450 0.106 Uiso 1 1 calc R . .
C17 C 0.3611(4) 0.7881(4) 1.1871(2) 0.0679(12) Uani 1 1 d . . .
H17 H 0.2982 0.7582 1.1581 0.082 Uiso 1 1 calc R . .
C1' C 0.5342(3) 0.7551(2) 0.93300(16) 0.0388(7) Uani 1 1 d . . .
C2' C 0.4803(4) 0.6475(2) 0.93838(17) 0.0421(7) Uani 1 1 d . . .
C3' C 0.5170(4) 0.6087(2) 1.01272(17) 0.0429(7) Uani 1 1 d . . .
H3' H 0.6145 0.6085 1.0154 0.051 Uiso 1 1 calc R . .
C4' C 0.4722(4) 0.5012(3) 1.02649(18) 0.0492(9) Uani 1 1 d . . .
C5' C 0.5592(5) 0.4217(3) 1.0192(2) 0.0689(12) Uani 1 1 d . . .
H5' H 0.6480 0.4338 1.0082 0.083 Uiso 1 1 calc R . .
C6' C 0.5146(7) 0.3235(3) 1.0284(3) 0.0927(19) Uani 1 1 d . . .
H6' H 0.5740 0.2703 1.0235 0.111 Uiso 1 1 calc R . .
C7' C 0.3830(7) 0.3043(4) 1.0446(3) 0.0905(18) Uani 1 1 d . . .
H7' H 0.3533 0.2385 1.0498 0.109 Uiso 1 1 calc R . .
C8' C 0.2980(6) 0.3819(4) 1.0529(3) 0.0808(14) Uani 1 1 d . . .
H8' H 0.2095 0.3696 1.0643 0.097 Uiso 1 1 calc R . .
C9' C 0.3417(5) 0.4794(3) 1.0445(2) 0.0639(11) Uani 1 1 d . . .
H9' H 0.2819 0.5320 1.0510 0.077 Uiso 1 1 calc R . .
C10' C 0.3319(4) 0.6390(3) 0.9223(2) 0.0536(9) Uani 1 1 d . . .
H10D H 0.3148 0.6644 0.8761 0.080 Uiso 1 1 calc R . .
H10E H 0.2822 0.6776 0.9558 0.080 Uiso 1 1 calc R . .
H10F H 0.3052 0.5698 0.9248 0.080 Uiso 1 1 calc R . .
C11' C 0.5571(5) 0.5858(3) 0.8838(2) 0.0607(11) Uani 1 1 d . . .
H11A H 0.5389 0.6117 0.8379 0.091 Uiso 1 1 calc R . .
H11B H 0.5295 0.5167 0.8863 0.091 Uiso 1 1 calc R . .
H11C H 0.6508 0.5903 0.8932 0.091 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 0.0000 '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 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C1 O2 C10 117.1(4) . . ?
C1' N1 C2 121.6(3) . . ?
C1' N1 H1N 122(2) . . ?
C2 N1 H1N 115(2) . . ?
C11 N2 C3' 120.3(3) . . ?
C11 N2 H2N 116(2) . . ?
C3' N2 H2N 123(2) . . ?
O1 C1 O2 122.9(4) . . ?
O1 C1 C2 123.7(4) . . ?
O2 C1 C2 113.4(3) . . ?
N1 C2 C1 112.3(3) . . ?
N1 C2 C3 111.7(3) . . ?
C1 C2 C3 112.4(3) . . ?
N1 C2 H2 106.6 . . ?
C1 C2 H2 106.6 . . ?
C3 C2 H2 106.6 . . ?
C4 C3 C2 112.6(3) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C9 C4 C5 118.4(6) . . ?
C9 C4 C3 121.2(5) . . ?
C5 C4 C3 120.4(5) . . ?
C6 C5 C4 119.9(8) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 118.9(9) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 119.8(9) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.7(10) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 122.2(8) . . ?
C8 C9 H9 118.9 . . ?
C4 C9 H9 118.9 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 N2 121.4(3) . . ?
O3 C11 C12 120.0(3) . . ?
N2 C11 C12 118.7(3) . . ?
C13 C12 C17 117.6(4) . . ?
C13 C12 C11 119.0(3) . . ?
C17 C12 C11 123.5(3) . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
O1' C1' N1 121.9(3) . . ?
O1' C1' C2' 120.2(3) . . ?
N1 C1' C2' 117.9(3) . . ?
C10' C2' C1' 113.6(3) . . ?
C10' C2' C11' 108.3(3) . . ?
C1' C2' C11' 106.0(3) . . ?
C10' C2' C3' 113.0(3) . . ?
C1' C2' C3' 106.7(3) . . ?
C11' C2' C3' 108.9(3) . . ?
N2 C3' C4' 111.5(3) . . ?
N2 C3' C2' 111.6(3) . . ?
C4' C3' C2' 113.6(3) . . ?
N2 C3' H3' 106.5 . . ?
C4' C3' H3' 106.5 . . ?
C2' C3' H3' 106.5 . . ?
C5' C4' C9' 117.6(4) . . ?
C5' C4' C3' 121.0(4) . . ?
C9' C4' C3' 121.3(3) . . ?
C4' C5' C6' 120.2(5) . . ?
C4' C5' H5' 119.9 . . ?
C6' C5' H5' 119.9 . . ?
C7' C6' C5' 120.6(5) . . ?
C7' C6' H6' 119.7 . . ?
C5' C6' H6' 119.7 . . ?
C8' C7' C6' 119.4(5) . . ?
C8' C7' H7' 120.3 . . ?
C6' C7' H7' 120.3 . . ?
C7' C8' C9' 120.3(5) . . ?
C7' C8' H8' 119.8 . . ?
C9' C8' H8' 119.8 . . ?
C8' C9' C4' 121.8(5) . . ?
C8' C9' H9' 119.1 . . ?
C4' C9' H9' 119.1 . . ?
C2' C10' H10D 109.5 . . ?
C2' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C2' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C2' C11' H11A 109.5 . . ?
C2' C11' H11B 109.5 . . ?
H11A C11' H11B 109.5 . . ?
C2' C11' H11C 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
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 1.184(5) . ?
O2 C1 1.288(5) . ?
O2 C10 1.439(6) . ?
O3 C11 1.239(4) . ?
O1' C1' 1.237(4) . ?
N1 C1' 1.342(4) . ?
N1 C2 1.451(4) . ?
N1 H1N 0.920(19) . ?
N2 C11 1.347(4) . ?
N2 C3' 1.463(4) . ?
N2 H2N 0.932(18) . ?
C1 C2 1.514(6) . ?
C2 C3 1.534(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.489(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.357(7) . ?
C4 C5 1.391(8) . ?
C5 C6 1.382(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.409(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.333(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.354(11) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.493(5) . ?
C12 C13 1.384(5) . ?
C12 C17 1.387(5) . ?
C13 C14 1.366(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C1' C2' 1.533(4) . ?
C2' C10' 1.525(5) . ?
C2' C11' 1.534(5) . ?
C2' C3' 1.556(5) . ?
C3' C4' 1.520(5) . ?
C3' H3' 0.9800 . ?
C4' C5' 1.378(5) . ?
C4' C9' 1.385(6) . ?
C5' C6' 1.391(7) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.381(8) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.348(8) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.378(6) . ?
C8' H8' 0.9300 . ?
C9' H9' 0.9300 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11' H11A 0.9600 . ?
C11' H11B 0.9600 . ?
C11' H11C 0.9600 . ?
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
N1 H1N O3 0.920(19) 2.15(2) 3.028(4) 160(3) 4_467
N2 H2N O1' 0.932(18) 2.37(2) 3.250(4) 156(3) 4_467
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
C10 O2 C1 O1 -5.4(9) . . . . ?
C10 O2 C1 C2 172.6(5) . . . . ?
C1' N1 C2 C1 -103.5(4) . . . . ?
C1' N1 C2 C3 129.1(4) . . . . ?
O1 C1 C2 N1 -144.5(5) . . . . ?
O2 C1 C2 N1 37.5(5) . . . . ?
O1 C1 C2 C3 -17.5(7) . . . . ?
O2 C1 C2 C3 164.5(4) . . . . ?
N1 C2 C3 C4 -63.0(5) . . . . ?
C1 C2 C3 C4 169.7(4) . . . . ?
C2 C3 C4 C9 107.7(5) . . . . ?
C2 C3 C4 C5 -71.3(5) . . . . ?
C9 C4 C5 C6 -0.4(9) . . . . ?
C3 C4 C5 C6 178.7(5) . . . . ?
C4 C5 C6 C7 -0.4(11) . . . . ?
C5 C6 C7 C8 1.6(14) . . . . ?
C6 C7 C8 C9 -2.0(15) . . . . ?
C7 C8 C9 C4 1.3(12) . . . . ?
C5 C4 C9 C8 0.0(9) . . . . ?
C3 C4 C9 C8 -179.1(5) . . . . ?
C3' N2 C11 O3 1.9(5) . . . . ?
C3' N2 C11 C12 -179.4(3) . . . . ?
O3 C11 C12 C13 19.6(5) . . . . ?
N2 C11 C12 C13 -159.2(4) . . . . ?
O3 C11 C12 C17 -160.7(4) . . . . ?
N2 C11 C12 C17 20.5(6) . . . . ?
C17 C12 C13 C14 -1.3(7) . . . . ?
C11 C12 C13 C14 178.4(4) . . . . ?
C12 C13 C14 C15 0.9(9) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C14 C15 C16 C17 -1.8(9) . . . . ?
C15 C16 C17 C12 1.3(8) . . . . ?
C13 C12 C17 C16 0.2(7) . . . . ?
C11 C12 C17 C16 -179.5(4) . . . . ?
C2 N1 C1' O1' 3.1(5) . . . . ?
C2 N1 C1' C2' -175.4(3) . . . . ?
O1' C1' C2' C10' -177.1(3) . . . . ?
N1 C1' C2' C10' 1.4(4) . . . . ?
O1' C1' C2' C11' -58.3(4) . . . . ?
N1 C1' C2' C11' 120.3(3) . . . . ?
O1' C1' C2' C3' 57.7(4) . . . . ?
N1 C1' C2' C3' -123.8(3) . . . . ?
C11 N2 C3' C4' 92.1(4) . . . . ?
C11 N2 C3' C2' -139.7(3) . . . . ?
C10' C2' C3' N2 -71.8(4) . . . . ?
C1' C2' C3' N2 53.8(4) . . . . ?
C11' C2' C3' N2 167.8(3) . . . . ?
C10' C2' C3' C4' 55.3(4) . . . . ?
C1' C2' C3' C4' -179.1(3) . . . . ?
C11' C2' C3' C4' -65.1(4) . . . . ?
N2 C3' C4' C5' -135.0(4) . . . . ?
C2' C3' C4' C5' 97.8(4) . . . . ?
N2 C3' C4' C9' 47.1(5) . . . . ?
C2' C3' C4' C9' -80.0(4) . . . . ?
C9' C4' C5' C6' 1.3(7) . . . . ?
C3' C4' C5' C6' -176.6(4) . . . . ?
C4' C5' C6' C7' 0.2(8) . . . . ?
C5' C6' C7' C8' -1.3(9) . . . . ?
C6' C7' C8' C9' 0.7(9) . . . . ?
C7' C8' C9' C4' 0.9(8) . . . . ?
C5' C4' C9' C8' -1.9(7) . . . . ?
C3' C4' C9' C8' 176.0(4) . . . . ?
loop_
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_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658975
