#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/46/4024613.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_4024613
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                   9.8874(16)
_cell_length_b                   14.583(3)
_cell_length_c                   17.664(3)
_cell_measurement_reflns_used    9454
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.31
_cell_volume                     2546.9(8)
_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 0.915
_diffrn_measured_fraction_theta_max 0.985
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47616
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9314
_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    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4272
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0408
_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)+(0.0458P)²+0.3340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                2854
_reflns_number_total             4272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9004487_si_012.cif
_cod_data_source_block           101
_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               4024613
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 0.2278(2) 0.25379(12) 0.18613(12) 0.0760(5) Uani 1 1 d . . .
O2 O 0.2312(3) 0.37127(14) 0.10661(11) 0.0926(7) Uani 1 1 d . . .
O3 O -0.0154(2) 0.85081(12) 0.17531(10) 0.0685(5) Uani 1 1 d . . .
O1' O 0.29261(18) 0.58402(10) 0.18775(9) 0.0620(5) Uani 1 1 d . . .
N1 N 0.21530(18) 0.46437(11) 0.25505(9) 0.0430(4) Uani 1 1 d D . .
H1N H 0.148(2) 0.4424(16) 0.2864(11) 0.052 Uiso 1 1 d D . .
N2 N 0.1461(2) 0.74211(12) 0.17932(9) 0.0473(4) Uani 1 1 d D . .
H2N H 0.208(2) 0.7093(15) 0.1545(12) 0.057 Uiso 1 1 d D . .
C1 C 0.2531(2) 0.33222(16) 0.17268(14) 0.0532(5) Uani 1 1 d . . .
C2 C 0.3171(2) 0.39977(14) 0.22799(11) 0.0438(5) Uani 1 1 d . . .
H2 H 0.3870 0.4344 0.2010 0.053 Uiso 1 1 calc R . .
C3 C 0.3840(3) 0.34942(16) 0.29387(13) 0.0556(6) Uani 1 1 d . . .
H3A H 0.3150 0.3179 0.3230 0.067 Uiso 1 1 calc R . .
H3B H 0.4456 0.3036 0.2740 0.067 Uiso 1 1 calc R . .
C4 C 0.4610(3) 0.41349(17) 0.34541(13) 0.0577(6) Uani 1 1 d . . .
C5 C 0.4226(4) 0.4262(2) 0.41992(16) 0.0876(10) Uani 1 1 d . . .
H5 H 0.3482 0.3951 0.4393 0.105 Uiso 1 1 calc R . .
C6 C 0.4968(7) 0.4866(3) 0.4664(2) 0.1210(17) Uani 1 1 d . . .
H6 H 0.4730 0.4941 0.5170 0.145 Uiso 1 1 calc R . .
C7 C 0.6033(7) 0.5339(3) 0.4372(3) 0.134(2) Uani 1 1 d . . .
H7 H 0.6502 0.5751 0.4676 0.161 Uiso 1 1 calc R . .
C8 C 0.6414(5) 0.5217(3) 0.3653(3) 0.1259(16) Uani 1 1 d . . .
H8 H 0.7147 0.5542 0.3460 0.151 Uiso 1 1 calc R . .
C9 C 0.5727(3) 0.4616(3) 0.3200(2) 0.0880(9) Uani 1 1 d . . .
H9 H 0.6020 0.4528 0.2705 0.106 Uiso 1 1 calc R . .
C10 C 0.1746(5) 0.3120(3) 0.04780(19) 0.1141(14) Uani 1 1 d . . .
H10A H 0.2328 0.2601 0.0403 0.171 Uiso 1 1 calc R . .
H10B H 0.1670 0.3458 0.0014 0.171 Uiso 1 1 calc R . .
H10C H 0.0866 0.2912 0.0631 0.171 Uiso 1 1 calc R . .
C11 C 0.0760(2) 0.80777(14) 0.14382(12) 0.0444(5) Uani 1 1 d . . .
C12 C 0.1102(2) 0.82539(13) 0.06237(11) 0.0432(5) Uani 1 1 d . . .
C13 C 0.0139(3) 0.86823(17) 0.01772(14) 0.0594(6) Uani 1 1 d . . .
H13 H -0.0676 0.8866 0.0392 0.071 Uiso 1 1 calc R . .
C14 C 0.0374(3) 0.8841(2) -0.05877(15) 0.0696(8) Uani 1 1 d . . .
H14 H -0.0286 0.9120 -0.0884 0.084 Uiso 1 1 calc R . .
C15 C 0.1591(4) 0.85851(18) -0.09042(14) 0.0698(8) Uani 1 1 d . . .
H15 H 0.1751 0.8686 -0.1416 0.084 Uiso 1 1 calc R . .
C16 C 0.2561(3) 0.81825(19) -0.04649(14) 0.0702(7) Uani 1 1 d . . .
H16 H 0.3386 0.8019 -0.0679 0.084 Uiso 1 1 calc R . .
C17 C 0.2329(3) 0.80142(17) 0.03010(13) 0.0562(6) Uani 1 1 d . . .
H17 H 0.2998 0.7741 0.0595 0.067 Uiso 1 1 calc R . .
C1' C 0.2101(2) 0.55210(13) 0.23290(10) 0.0402(4) Uani 1 1 d . . .
C2' C 0.0926(2) 0.60959(13) 0.26445(11) 0.0413(4) Uani 1 1 d . . .
C3' C 0.1183(2) 0.71455(13) 0.25806(11) 0.0427(5) Uani 1 1 d . . .
H3' H 0.0323 0.7438 0.2713 0.051 Uiso 1 1 calc R . .
C4' C 0.2230(2) 0.75624(14) 0.31139(11) 0.0464(5) Uani 1 1 d . . .
C5' C 0.3450(3) 0.71652(18) 0.33125(13) 0.0587(6) Uani 1 1 d . . .
H5' H 0.3671 0.6589 0.3124 0.070 Uiso 1 1 calc R . .
C6' C 0.4352(3) 0.7615(2) 0.37887(15) 0.0742(8) Uani 1 1 d . . .
H6' H 0.5164 0.7335 0.3920 0.089 Uiso 1 1 calc R . .
C7' C 0.4049(4) 0.8471(3) 0.40663(16) 0.0822(10) Uani 1 1 d . . .
H7' H 0.4658 0.8773 0.4380 0.099 Uiso 1 1 calc R . .
C8' C 0.2834(4) 0.8881(2) 0.38763(17) 0.0820(9) Uani 1 1 d . . .
H8' H 0.2625 0.9461 0.4061 0.098 Uiso 1 1 calc R . .
C9' C 0.1931(3) 0.84276(17) 0.34121(14) 0.0637(7) Uani 1 1 d . . .
H9' H 0.1108 0.8703 0.3295 0.076 Uiso 1 1 calc R . .
C10' C -0.0327(2) 0.58572(18) 0.21570(15) 0.0606(6) Uani 1 1 d . . .
H10D H -0.0127 0.5967 0.1633 0.091 Uiso 1 1 calc R . .
H10E H -0.1076 0.6234 0.2309 0.091 Uiso 1 1 calc R . .
H10F H -0.0556 0.5223 0.2227 0.091 Uiso 1 1 calc R . .
C11' C 0.0604(3) 0.58763(15) 0.34793(12) 0.0522(6) Uani 1 1 d . . .
H11A H 0.0258 0.5263 0.3517 0.078 Uiso 1 1 calc R . .
H11B H -0.0061 0.6300 0.3664 0.078 Uiso 1 1 calc R . .
H11C H 0.1413 0.5929 0.3776 0.078 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 115.9(2) . . ?
C1' N1 C2 123.19(17) . . ?
C1' N1 H1N 118.7(15) . . ?
C2 N1 H1N 118.0(15) . . ?
C11 N2 C3' 122.77(17) . . ?
C11 N2 H2N 120.6(16) . . ?
C3' N2 H2N 116.4(16) . . ?
O1 C1 O2 123.8(2) . . ?
O1 C1 C2 125.3(2) . . ?
O2 C1 C2 110.9(2) . . ?
N1 C2 C1 109.90(18) . . ?
N1 C2 C3 111.08(17) . . ?
C1 C2 C3 110.95(18) . . ?
N1 C2 H2 108.3 . . ?
C1 C2 H2 108.3 . . ?
C3 C2 H2 108.3 . . ?
C4 C3 C2 112.34(18) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C9 117.4(3) . . ?
C5 C4 C3 121.2(3) . . ?
C9 C4 C3 121.3(2) . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.1(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 122.1(4) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
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 122.17(19) . . ?
O3 C11 C12 120.71(19) . . ?
N2 C11 C12 117.09(18) . . ?
C17 C12 C13 118.8(2) . . ?
C17 C12 C11 123.28(19) . . ?
C13 C12 C11 117.9(2) . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 119.9(2) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O1' C1' N1 121.68(19) . . ?
O1' C1' C2' 121.93(17) . . ?
N1 C1' C2' 116.36(17) . . ?
C1' C2' C11' 112.94(17) . . ?
C1' C2' C10' 106.30(16) . . ?
C11' C2' C10' 108.62(19) . . ?
C1' C2' C3' 112.75(17) . . ?
C11' C2' C3' 107.91(16) . . ?
C10' C2' C3' 108.15(18) . . ?
N2 C3' C4' 110.36(17) . . ?
N2 C3' C2' 111.55(16) . . ?
C4' C3' C2' 117.27(17) . . ?
N2 C3' H3' 105.6 . . ?
C4' C3' H3' 105.6 . . ?
C2' C3' H3' 105.6 . . ?
C5' C4' C9' 117.8(2) . . ?
C5' C4' C3' 125.52(19) . . ?
C9' C4' C3' 116.7(2) . . ?
C4' C5' C6' 121.0(3) . . ?
C4' C5' H5' 119.5 . . ?
C6' C5' H5' 119.5 . . ?
C7' C6' C5' 120.3(3) . . ?
C7' C6' H6' 119.8 . . ?
C5' C6' H6' 119.8 . . ?
C6' C7' C8' 119.7(3) . . ?
C6' C7' H7' 120.2 . . ?
C8' C7' H7' 120.2 . . ?
C7' C8' C9' 119.9(3) . . ?
C7' C8' H8' 120.0 . . ?
C9' C8' H8' 120.1 . . ?
C8' C9' C4' 121.3(3) . . ?
C8' C9' H9' 119.4 . . ?
C4' C9' H9' 119.4 . . ?
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 1.195(3) . ?
O2 C1 1.316(3) . ?
O2 C10 1.463(4) . ?
O3 C11 1.233(3) . ?
O1' C1' 1.232(2) . ?
N1 C1' 1.339(2) . ?
N1 C2 1.459(3) . ?
N1 H1N 0.922(16) . ?
N2 C11 1.338(3) . ?
N2 C3' 1.474(2) . ?
N2 H2N 0.892(16) . ?
C1 C2 1.525(3) . ?
C2 C3 1.527(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.510(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.382(4) . ?
C4 C9 1.383(4) . ?
C5 C6 1.411(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.360(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.337(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.500(3) . ?
C12 C17 1.386(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C1' C2' 1.537(3) . ?
C2' C11' 1.542(3) . ?
C2' C10' 1.549(3) . ?
C2' C3' 1.556(3) . ?
C3' C4' 1.526(3) . ?
C3' H3' 0.9800 . ?
C4' C5' 1.384(4) . ?
C4' C9' 1.399(3) . ?
C5' C6' 1.390(4) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.374(5) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.384(5) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.381(4) . ?
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
N2 H2N O1' 0.892(16) 2.09(2) 2.727(2) 127(2) .
N1 H1N O3 0.922(16) 1.991(18) 2.857(2) 156(2) 3_545
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 -1.0(4) . . . . ?
C10 O2 C1 C2 177.8(3) . . . . ?
C1' N1 C2 C1 -106.8(2) . . . . ?
C1' N1 C2 C3 130.0(2) . . . . ?
O1 C1 C2 N1 -106.0(3) . . . . ?
O2 C1 C2 N1 75.3(3) . . . . ?
O1 C1 C2 C3 17.2(3) . . . . ?
O2 C1 C2 C3 -161.5(2) . . . . ?
N1 C2 C3 C4 -63.4(3) . . . . ?
C1 C2 C3 C4 174.0(2) . . . . ?
C2 C3 C4 C5 115.9(3) . . . . ?
C2 C3 C4 C9 -64.2(3) . . . . ?
C9 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C5 C6 -180.0(3) . . . . ?
C4 C5 C6 C7 1.8(6) . . . . ?
C5 C6 C7 C8 -2.1(7) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C7 C8 C9 C4 1.7(7) . . . . ?
C5 C4 C9 C8 -1.9(5) . . . . ?
C3 C4 C9 C8 178.2(3) . . . . ?
C3' N2 C11 O3 1.3(3) . . . . ?
C3' N2 C11 C12 -176.85(19) . . . . ?
O3 C11 C12 C17 160.1(2) . . . . ?
N2 C11 C12 C17 -21.8(3) . . . . ?
O3 C11 C12 C13 -19.6(3) . . . . ?
N2 C11 C12 C13 158.6(2) . . . . ?
C17 C12 C13 C14 2.3(4) . . . . ?
C11 C12 C13 C14 -178.1(2) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C13 C12 C17 C16 -1.8(4) . . . . ?
C11 C12 C17 C16 178.6(2) . . . . ?
C15 C16 C17 C12 0.2(4) . . . . ?
C2 N1 C1' O1' -0.2(3) . . . . ?
C2 N1 C1' C2' 177.53(17) . . . . ?
O1' C1' C2' C11' -143.5(2) . . . . ?
N1 C1' C2' C11' 38.8(3) . . . . ?
O1' C1' C2' C10' 97.5(2) . . . . ?
N1 C1' C2' C10' -80.2(2) . . . . ?
O1' C1' C2' C3' -20.8(3) . . . . ?
N1 C1' C2' C3' 161.46(18) . . . . ?
C11 N2 C3' C4' -102.2(2) . . . . ?
C11 N2 C3' C2' 125.5(2) . . . . ?
C1' C2' C3' N2 56.3(2) . . . . ?
C11' C2' C3' N2 -178.29(18) . . . . ?
C10' C2' C3' N2 -61.0(2) . . . . ?
C1' C2' C3' C4' -72.4(2) . . . . ?
C11' C2' C3' C4' 53.1(2) . . . . ?
C10' C2' C3' C4' 170.40(17) . . . . ?
N2 C3' C4' C5' -89.2(2) . . . . ?
C2' C3' C4' C5' 40.0(3) . . . . ?
N2 C3' C4' C9' 89.5(2) . . . . ?
C2' C3' C4' C9' -141.31(19) . . . . ?
C9' C4' C5' C6' -0.4(3) . . . . ?
C3' C4' C5' C6' 178.2(2) . . . . ?
C4' C5' C6' C7' -0.6(4) . . . . ?
C5' C6' C7' C8' 0.7(4) . . . . ?
C6' C7' C8' C9' 0.3(4) . . . . ?
C7' C8' C9' C4' -1.3(4) . . . . ?
C5' C4' C9' C8' 1.4(3) . . . . ?
C3' C4' C9' C8' -177.4(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658976
