#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:37:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178434 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/55/4025551.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_4025551
loop_
_publ_author_name
'Sujeewa Ranatunga'
'Wathsala Liyanage'
'Juan R. Del Valle'
_publ_section_title
;
 Synthesis and Conformational Analysis of Bicyclic Extended Dipeptide
 Surrogates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5113
_journal_page_last               5125
_journal_paper_doi               10.1021/jo1008433
_journal_volume                  75
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_sum            'C17 H25 Cl3 N2 O5'
_chemical_formula_weight         443.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 110.9340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5535(5)
_cell_length_b                   10.3706(3)
_cell_length_c                   11.6952(3)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.42
_cell_volume                     2101.75(10)
_computing_cell_refinement       'SAINT Version 7.66A (Bruker AXS Inc., 2009)'
_computing_data_collection       'APEX2 Version 2009.7 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT Version 7.66A (Bruker AXS Inc., 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
'XL Version 2008/4 (George M. Sheldrick, Acta Cryst. (2008). A64, 112-122)'
_computing_structure_solution
'XS Version 2008/1 (George M. Sheldrick, Acta Cryst. (2008). A64, 112-122)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23295
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.9098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 3048 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0417
_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)+(0.0620P)²+0.5455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                5086
_reflns_number_total             6428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1008433_si_002.cif
_cod_data_source_block           jdv6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4025551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, 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
Cl1 Cl 0.69418(4) 0.80081(10) 0.75163(5) 0.06352(19) Uani 1 1 d D A .
Cl2A Cl 0.5910(2) 0.8129(13) 0.5015(5) 0.0927(18) Uani 0.64(2) 1 d PD A 1
Cl3A Cl 0.7168(6) 0.9946(5) 0.5878(10) 0.1125(18) Uani 0.64(2) 1 d PD A 1
Cl2B Cl 0.5973(5) 0.8645(10) 0.5079(7) 0.0726(16) Uani 0.36(2) 1 d PD A 2
Cl3B Cl 0.7352(4) 0.9976(7) 0.6277(12) 0.080(2) Uani 0.36(2) 1 d PD A 2
N1 N 0.93278(9) 0.8200(2) 0.69599(13) 0.0426(4) Uani 1 1 d D . .
H1N H 0.9271(14) 0.812(3) 0.7615(17) 0.048(6) Uiso 1 1 d D . .
N2 N 1.07303(8) 0.74169(16) 0.87476(12) 0.0272(3) Uani 1 1 d . . .
O1 O 0.81375(8) 0.74754(19) 0.64009(13) 0.0464(4) Uani 1 1 d . . .
O2 O 0.85777(9) 0.8230(2) 0.49396(12) 0.0602(5) Uani 1 1 d . . .
O3 O 1.09067(8) 0.78001(16) 1.07116(11) 0.0382(3) Uani 1 1 d . . .
O4 O 1.19122(8) 0.56135(17) 0.98450(15) 0.0462(4) Uani 1 1 d . . .
O5 O 1.10375(7) 0.44777(14) 1.03698(11) 0.0315(3) Uani 1 1 d . . .
C1 C 0.68954(13) 0.8386(3) 0.6032(2) 0.0486(5) Uani 1 1 d D . .
C2 C 0.73634(12) 0.7449(3) 0.55855(19) 0.0469(5) Uani 1 1 d . A .
H2A H 0.7153 0.6577 0.5547 0.056 Uiso 1 1 calc R . .
H2B H 0.7337 0.7693 0.4762 0.056 Uiso 1 1 calc R . .
C3 C 0.86825(11) 0.8010(2) 0.59991(16) 0.0407(4) Uani 1 1 d . . .
C4 C 1.00436(11) 0.8682(2) 0.68533(18) 0.0422(5) Uani 1 1 d . . .
H4 H 0.9941(13) 0.872(3) 0.601(2) 0.038(6) Uiso 1 1 d . . .
C5 C 1.02167(14) 1.0065(2) 0.7276(3) 0.0544(6) Uani 1 1 d . . .
H5A H 0.9782 1.0603 0.6784 0.065 Uiso 1 1 calc R . .
H5B H 1.0672 1.0347 0.7106 0.065 Uiso 1 1 calc R . .
C6 C 1.03615(14) 1.0316(2) 0.8630(2) 0.0489(5) Uani 1 1 d . . .
H6A H 1.0435 1.1244 0.8782 0.059 Uiso 1 1 calc R . .
H6B H 0.9899 1.0064 0.8795 0.059 Uiso 1 1 calc R . .
C7 C 1.10531(12) 0.9612(2) 0.9531(2) 0.0426(5) Uani 1 1 d . . .
H7A H 1.1484 0.9662 0.9235 0.051 Uiso 1 1 calc R . .
H7B H 1.1211 1.0055 1.0323 0.051 Uiso 1 1 calc R . .
C8 C 1.08982(9) 0.8212(2) 0.97167(15) 0.0307(3) Uani 1 1 d . . .
C9 C 1.07133(11) 0.7761(2) 0.75162(15) 0.0345(4) Uani 1 1 d . . .
H9 H 1.1202(13) 0.827(2) 0.758(2) 0.037(6) Uiso 1 1 d . . .
C10 C 1.06852(15) 0.6437(2) 0.6931(2) 0.0485(5) Uani 1 1 d . . .
H10A H 1.0381 0.6473 0.6053 0.058 Uiso 1 1 calc R . .
H10B H 1.1207 0.6141 0.7039 0.058 Uiso 1 1 calc R . .
C11 C 1.03116(14) 0.5541(2) 0.7574(2) 0.0455(5) Uani 1 1 d . . .
H11A H 1.0496 0.4655 0.7576 0.055 Uiso 1 1 calc R . .
H11B H 0.9749 0.5553 0.7176 0.055 Uiso 1 1 calc R . .
C12 C 1.05573(10) 0.60724(19) 0.88747(15) 0.0291(3) Uani 1 1 d . . .
H12 H 1.0143(12) 0.612(2) 0.9182(18) 0.026(5) Uiso 1 1 d . . .
C13 C 1.12605(10) 0.53843(19) 0.97609(16) 0.0297(3) Uani 1 1 d . . .
C14 C 1.16083(11) 0.36632(19) 1.12851(17) 0.0320(3) Uani 1 1 d . . .
C15 C 1.20445(12) 0.2845(2) 1.0668(2) 0.0417(4) Uani 1 1 d . . .
H15A H 1.1680 0.2410 0.9965 0.063 Uiso 1 1 calc R . .
H15B H 1.2354 0.2210 1.1244 0.063 Uiso 1 1 calc R . .
H15C H 1.2378 0.3394 1.0403 0.063 Uiso 1 1 calc R . .
C16 C 1.10958(14) 0.2812(2) 1.1735(2) 0.0474(5) Uani 1 1 d . . .
H16A H 1.0833 0.3339 1.2151 0.071 Uiso 1 1 calc R . .
H16B H 1.1410 0.2172 1.2299 0.071 Uiso 1 1 calc R . .
H16C H 1.0717 0.2382 1.1043 0.071 Uiso 1 1 calc R . .
C17 C 1.21316(15) 0.4495(3) 1.2300(2) 0.0513(5) Uani 1 1 d . . .
H17A H 1.2465 0.4998 1.1993 0.077 Uiso 1 1 calc R . .
H17B H 1.2444 0.3952 1.2968 0.077 Uiso 1 1 calc R . .
H17C H 1.1822 0.5071 1.2591 0.077 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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C3 N1 C4 123.21(15) . . ?
C3 N1 H1N 113.4(18) . . ?
C4 N1 H1N 122.9(18) . . ?
C8 N2 C12 119.73(14) . . ?
C8 N2 C9 126.38(16) . . ?
C12 N2 C9 113.88(15) . . ?
C3 O1 C2 118.14(16) . . ?
C13 O5 C14 120.89(13) . . ?
C2 C1 Cl2B 116.3(3) . . ?
C2 C1 Cl3A 109.9(2) . . ?
Cl2B C1 Cl3A 92.7(3) . . ?
C2 C1 Cl1 111.55(16) . . ?
Cl2B C1 Cl1 111.6(4) . . ?
Cl3A C1 Cl1 113.6(4) . . ?
C2 C1 Cl2A 104.4(4) . . ?
Cl2B C1 Cl2A 17.6(3) . . ?
Cl3A C1 Cl2A 109.6(3) . . ?
Cl1 C1 Cl2A 107.4(2) . . ?
C2 C1 Cl3B 109.9(3) . . ?
Cl2B C1 Cl3B 105.2(4) . . ?
Cl3A C1 Cl3B 14.8(4) . . ?
Cl1 C1 Cl3B 101.0(4) . . ?
Cl2A C1 Cl3B 122.6(4) . . ?
O1 C2 C1 108.96(18) . . ?
O1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O2 C3 N1 127.2(2) . . ?
O2 C3 O1 124.04(19) . . ?
N1 C3 O1 108.71(15) . . ?
N1 C4 C5 112.83(19) . . ?
N1 C4 C9 109.82(17) . . ?
C5 C4 C9 112.62(18) . . ?
N1 C4 H4 104.7(14) . . ?
C5 C4 H4 104.0(16) . . ?
C9 C4 H4 112.5(15) . . ?
C4 C5 C6 115.89(18) . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C7 C6 C5 115.31(19) . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 113.77(17) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
O3 C8 N2 120.24(18) . . ?
O3 C8 C7 121.92(18) . . ?
N2 C8 C7 117.82(17) . . ?
N2 C9 C10 101.90(16) . . ?
N2 C9 C4 111.97(14) . . ?
C10 C9 C4 116.09(18) . . ?
N2 C9 H9 110.1(12) . . ?
C10 C9 H9 112.6(13) . . ?
C4 C9 H9 104.3(13) . . ?
C11 C10 C9 106.14(16) . . ?
C11 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C10 C11 C12 104.33(17) . . ?
C10 C11 H11A 110.9 . . ?
C12 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
N2 C12 C13 110.68(14) . . ?
N2 C12 C11 104.07(15) . . ?
C13 C12 C11 112.79(17) . . ?
N2 C12 H12 103.2(13) . . ?
C13 C12 H12 111.9(12) . . ?
C11 C12 H12 113.4(12) . . ?
O4 C13 O5 126.29(16) . . ?
O4 C13 C12 123.74(17) . . ?
O5 C13 C12 109.91(15) . . ?
O5 C14 C17 109.71(16) . . ?
O5 C14 C15 109.97(15) . . ?
C17 C14 C15 112.99(18) . . ?
O5 C14 C16 102.01(15) . . ?
C17 C14 C16 111.46(19) . . ?
C15 C14 C16 110.15(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Cl1 C1 1.751(2) . ?
Cl2A C1 1.810(6) . ?
Cl3A C1 1.724(6) . ?
Cl2B C1 1.697(7) . ?
Cl3B C1 1.830(7) . ?
N1 C3 1.332(2) . ?
N1 C4 1.465(3) . ?
N1 H1N 0.815(16) . ?
N2 C8 1.345(2) . ?
N2 C12 1.450(2) . ?
N2 C9 1.473(2) . ?
O1 C3 1.375(3) . ?
O1 C2 1.412(2) . ?
O2 C3 1.206(2) . ?
O3 C8 1.234(2) . ?
O4 C13 1.202(2) . ?
O5 C13 1.331(2) . ?
O5 C14 1.473(2) . ?
C1 C2 1.515(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C4 C5 1.514(4) . ?
C4 C9 1.539(3) . ?
C4 H4 0.93(2) . ?
C5 C6 1.531(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.524(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.511(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C9 C10 1.526(3) . ?
C9 H9 1.03(2) . ?
C10 C11 1.511(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.526(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.523(2) . ?
C12 H12 0.96(2) . ?
C14 C17 1.507(3) . ?
C14 C15 1.520(3) . ?
C14 C16 1.523(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
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
C17 H17A O4 0.97 2.44 2.986(3) 115.7 .
C15 H15C O4 0.97 2.46 3.010(3) 115.4 .
C4 H4 O2 0.93(2) 2.44(2) 2.877(3) 108.5(17) .
C2 H2B O2 0.98 2.30 2.742(3) 106.1 .
N1 H1N O3 0.815(16) 2.123(17) 2.9367(19) 177(3) 2_757
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
C3 O1 C2 C1 -110.3(2) . . . . ?
Cl2B C1 C2 O1 172.2(5) . . . . ?
Cl3A C1 C2 O1 68.7(5) . . . . ?
Cl1 C1 C2 O1 -58.3(2) . . . . ?
Cl2A C1 C2 O1 -173.9(3) . . . . ?
Cl3B C1 C2 O1 52.9(5) . . . . ?
C4 N1 C3 O2 -2.6(4) . . . . ?
C4 N1 C3 O1 176.0(2) . . . . ?
C2 O1 C3 O2 -14.9(3) . . . . ?
C2 O1 C3 N1 166.5(2) . . . . ?
C3 N1 C4 C5 107.0(3) . . . . ?
C3 N1 C4 C9 -126.5(2) . . . . ?
N1 C4 C5 C6 63.5(2) . . . . ?
C9 C4 C5 C6 -61.6(2) . . . . ?
C4 C5 C6 C7 61.6(3) . . . . ?
C5 C6 C7 C8 -78.9(2) . . . . ?
C12 N2 C8 O3 0.1(2) . . . . ?
C9 N2 C8 O3 -178.68(15) . . . . ?
C12 N2 C8 C7 -178.36(15) . . . . ?
C9 N2 C8 C7 2.8(2) . . . . ?
C6 C7 C8 O3 -115.0(2) . . . . ?
C6 C7 C8 N2 63.4(2) . . . . ?
C8 N2 C9 C10 166.92(17) . . . . ?
C12 N2 C9 C10 -12.0(2) . . . . ?
C8 N2 C9 C4 -68.3(2) . . . . ?
C12 N2 C9 C4 112.77(19) . . . . ?
N1 C4 C9 N2 -47.5(2) . . . . ?
C5 C4 C9 N2 79.1(2) . . . . ?
N1 C4 C9 C10 68.9(2) . . . . ?
C5 C4 C9 C10 -164.43(18) . . . . ?
N2 C9 C10 C11 26.7(2) . . . . ?
C4 C9 C10 C11 -95.2(2) . . . . ?
C9 C10 C11 C12 -31.8(2) . . . . ?
C8 N2 C12 C13 -64.83(19) . . . . ?
C9 N2 C12 C13 114.13(16) . . . . ?
C8 N2 C12 C11 173.75(16) . . . . ?
C9 N2 C12 C11 -7.3(2) . . . . ?
C10 C11 C12 N2 23.7(2) . . . . ?
C10 C11 C12 C13 -96.3(2) . . . . ?
C14 O5 C13 O4 2.4(3) . . . . ?
C14 O5 C13 C12 179.74(15) . . . . ?
N2 C12 C13 O4 -35.8(3) . . . . ?
C11 C12 C13 O4 80.3(3) . . . . ?
N2 C12 C13 O5 146.79(15) . . . . ?
C11 C12 C13 O5 -97.09(19) . . . . ?
C13 O5 C14 C17 60.9(2) . . . . ?
C13 O5 C14 C15 -63.9(2) . . . . ?
C13 O5 C14 C16 179.22(16) . . . . ?
