#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:48:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180356 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202557.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_7202557
loop_
_publ_author_name
'Christer B. Aakeröy'
'Izhar Hussain'
'Safiyyah Forbes'
'John Desper'
_publ_section_title
;
 Exploring the hydrogen-bond preference of N?H moieties in co-crystals
 assembled via O?H(acid)?N(py) intermolecular interactions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              46
_journal_paper_doi               10.1039/b614984g
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety
;
(C8 H6 O4) (C8 H10 N2 O)2
;
_chemical_formula_sum            'C24 H26 N4 O6'
_chemical_formula_weight         466.49
_chemical_name_common
'(4-(aminomethyl)pyridine acetate)2, isophthalic acid'
_chemical_name_systematic
;
[4-(aminomethyl)pyridine acetate]2, isophthalic acid
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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            16
_cell_length_a                   34.784(6)
_cell_length_b                   57.476(12)
_cell_length_c                   4.7674(9)
_cell_measurement_reflns_used    1847
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      20.35
_cell_measurement_theta_min      2.35
_cell_volume                     9531(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.2638
_diffrn_reflns_av_sigmaI/netI    0.1727
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -72
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            16779
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0036(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   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                1325
_reflns_number_total             3203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614984g.txt
_cod_data_source_block           5
_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      Fdd2
_cod_database_code               7202557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
N11 N 0.09069(12) 0.37347(8) 0.1194(12) 0.0620(14) Uani 1 1 d . . .
C12 C 0.1208(2) 0.37063(11) -0.030(2) 0.117(4) Uani 1 1 d . . .
H12 H 0.1345 0.3841 -0.0894 0.140 Uiso 1 1 calc R . .
C13 C 0.1348(2) 0.34884(11) -0.111(2) 0.121(4) Uani 1 1 d . . .
H13 H 0.1568 0.3479 -0.2292 0.145 Uiso 1 1 calc R . .
C14 C 0.11797(14) 0.32976(9) -0.0271(12) 0.0494(13) Uani 1 1 d . . .
C15 C 0.0859(2) 0.33235(11) 0.1301(17) 0.086(2) Uani 1 1 d . . .
H15 H 0.0723 0.3191 0.1953 0.103 Uiso 1 1 calc R . .
C16 C 0.0734(2) 0.35416(11) 0.1940(19) 0.092(3) Uani 1 1 d . . .
H16 H 0.0504 0.3555 0.3003 0.111 Uiso 1 1 calc R . .
C17 C 0.13109(16) 0.30526(9) -0.1048(14) 0.0653(16) Uani 1 1 d . . .
H17A H 0.1269 0.2949 0.0588 0.078 Uiso 1 1 calc R . .
H17B H 0.1147 0.2995 -0.2594 0.078 Uiso 1 1 calc R . .
N17 N 0.17044(11) 0.30341(8) -0.1893(9) 0.0535(12) Uani 1 1 d . A .
H17 H 0.1760 0.3041 -0.3692 0.064 Uiso 1 1 calc R . .
C18 C 0.19859(17) 0.30073(11) -0.0067(13) 0.0625(16) Uani 1 1 d D . .
O18 O 0.19212(14) 0.30192(10) 0.2536(9) 0.0928(16) Uani 1 1 d . A .
C19A C 0.2361(4) 0.2927(6) -0.121(4) 0.055(2) Uiso 0.52(7) 1 d PD A 1
H19A H 0.2432 0.2779 -0.0344 0.083 Uiso 0.52(7) 1 calc PR A 1
H19B H 0.2560 0.3044 -0.0796 0.083 Uiso 0.52(7) 1 calc PR A 1
H19C H 0.2340 0.2907 -0.3246 0.083 Uiso 0.52(7) 1 calc PR A 1
C19B C 0.2394(4) 0.3000(7) -0.101(4) 0.055(2) Uiso 0.48(7) 1 d PD A 2
H19D H 0.2528 0.3139 -0.0349 0.083 Uiso 0.48(7) 1 calc PR A 2
H19E H 0.2402 0.2994 -0.3066 0.083 Uiso 0.48(7) 1 calc PR A 2
H19F H 0.2518 0.2861 -0.0246 0.083 Uiso 0.48(7) 1 calc PR A 2
N21 N 0.23772(14) 0.53130(9) 0.1902(14) 0.0687(15) Uani 1 1 d . . .
C22 C 0.2287(2) 0.54633(12) -0.004(3) 0.104(3) Uani 1 1 d . . .
H22 H 0.2066 0.5434 -0.1162 0.125 Uiso 1 1 calc R . .
C23 C 0.25000(18) 0.56639(13) -0.056(2) 0.111(4) Uani 1 1 d . . .
H23 H 0.2420 0.5771 -0.1956 0.133 Uiso 1 1 calc R . .
C24 C 0.28261(14) 0.57045(9) 0.0986(14) 0.0542(14) Uani 1 1 d . . .
C25 C 0.29279(19) 0.55406(12) 0.2782(19) 0.088(2) Uani 1 1 d . . .
H25 H 0.3162 0.5556 0.3795 0.106 Uiso 1 1 calc R . .
C26 C 0.2699(2) 0.53481(14) 0.320(2) 0.110(3) Uani 1 1 d . . .
H26 H 0.2782 0.5235 0.4522 0.132 Uiso 1 1 calc R . .
C27 C 0.30680(15) 0.59183(10) 0.0466(15) 0.0627(16) Uani 1 1 d . . .
H27A H 0.3304 0.5909 0.1623 0.075 Uiso 1 1 calc R . .
H27B H 0.3147 0.5921 -0.1529 0.075 Uiso 1 1 calc R . .
N27 N 0.28657(11) 0.61316(7) 0.1121(10) 0.0467(11) Uani 1 1 d . . .
H27 H 0.2849 0.6174 0.2891 0.056 Uiso 1 1 calc R . .
C28 C 0.27057(17) 0.62650(11) -0.0782(11) 0.0551(14) Uani 1 1 d . . .
O28 O 0.27120(15) 0.62116(9) -0.3325(9) 0.0943(16) Uani 1 1 d . . .
C29 C 0.25157(18) 0.64779(10) 0.0177(15) 0.0719(17) Uani 1 1 d . . .
H29A H 0.2260 0.6489 -0.0674 0.108 Uiso 1 1 calc R . .
H29B H 0.2669 0.6613 -0.0378 0.108 Uiso 1 1 calc R . .
H29C H 0.2491 0.6474 0.2224 0.108 Uiso 1 1 calc R . .
C31 C 0.10156(13) 0.45156(9) 0.4213(12) 0.0486(14) Uani 1 1 d . . .
C37 C 0.10274(14) 0.42948(9) 0.2609(13) 0.0474(13) Uani 1 1 d . . .
O31 O 0.07453(9) 0.41500(6) 0.3201(10) 0.0656(12) Uani 1 1 d . . .
H31 H 0.0793 0.4019 0.2503 0.079 Uiso 1 1 calc R . .
O32 O 0.12819(10) 0.42468(6) 0.0975(10) 0.0603(10) Uani 1 1 d . . .
C32 C 0.13043(14) 0.46742(9) 0.3750(13) 0.0542(14) Uani 1 1 d . . .
H32 H 0.1499 0.4641 0.2413 0.065 Uiso 1 1 calc R . .
C33 C 0.13129(15) 0.48839(8) 0.5233(12) 0.0510(14) Uani 1 1 d . . .
C38 C 0.16283(15) 0.50586(10) 0.4830(14) 0.0569(16) Uani 1 1 d . . .
O33 O 0.18831(11) 0.49903(7) 0.3000(13) 0.0860(16) Uani 1 1 d . . .
H33 H 0.2062 0.5088 0.2918 0.103 Uiso 1 1 calc R . .
O34 O 0.16420(11) 0.52377(7) 0.6064(10) 0.0687(12) Uani 1 1 d . . .
C34 C 0.10241(16) 0.49342(10) 0.7080(13) 0.0610(16) Uani 1 1 d . . .
H34 H 0.1022 0.5079 0.8042 0.073 Uiso 1 1 calc R . .
C35 C 0.0732(2) 0.47717(11) 0.7550(16) 0.0763(19) Uani 1 1 d . . .
H35 H 0.0535 0.4805 0.8871 0.092 Uiso 1 1 calc R . .
C36 C 0.07280(16) 0.45660(10) 0.6120(14) 0.0592(15) Uani 1 1 d . . .
H36 H 0.0527 0.4457 0.6436 0.071 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'
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
C12 N11 C16 114.8(6) . . ?
N11 C12 C13 123.7(6) . . ?
N11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 116.6(6) . . ?
C13 C14 C17 124.5(5) . . ?
C15 C14 C17 118.9(5) . . ?
C14 C15 C16 119.4(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N11 C16 C15 124.7(6) . . ?
N11 C16 H16 117.6 . . ?
C15 C16 H16 117.6 . . ?
N17 C17 C14 115.0(4) . . ?
N17 C17 H17A 108.5 . . ?
C14 C17 H17A 108.5 . . ?
N17 C17 H17B 108.5 . . ?
C14 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 N17 C17 122.2(5) . . ?
C18 N17 H17 118.9 . . ?
C17 N17 H17 118.9 . . ?
O18 C18 N17 120.6(6) . . ?
O18 C18 C19A 122.2(9) . . ?
N17 C18 C19A 116.5(9) . . ?
O18 C18 C19B 118.0(10) . . ?
N17 C18 C19B 120.7(9) . . ?
C18 C19A H19A 109.5 . . ?
C18 C19A H19B 109.5 . . ?
C18 C19A H19C 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C26 N21 C22 116.4(6) . . ?
N21 C22 C23 123.1(7) . . ?
N21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 119.1(8) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 116.6(6) . . ?
C25 C24 C27 122.5(5) . . ?
C23 C24 C27 120.7(6) . . ?
C24 C25 C26 120.8(7) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
N21 C26 C25 123.6(8) . . ?
N21 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
N27 C27 C24 112.5(4) . . ?
N27 C27 H27A 109.1 . . ?
C24 C27 H27A 109.1 . . ?
N27 C27 H27B 109.1 . . ?
C24 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 N27 C27 123.5(5) . . ?
C28 N27 H27 118.2 . . ?
C27 N27 H27 118.2 . . ?
O28 C28 N27 121.3(6) . . ?
O28 C28 C29 121.0(6) . . ?
N27 C28 C29 117.7(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 119.7(5) . . ?
C32 C31 C37 117.7(5) . . ?
C36 C31 C37 122.6(5) . . ?
O32 C37 O31 122.6(5) . . ?
O32 C37 C31 123.2(4) . . ?
O31 C37 C31 114.2(5) . . ?
C37 O31 H31 109.5 . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 C38 118.6(5) . . ?
C32 C33 C38 121.9(6) . . ?
O34 C38 O33 124.4(5) . . ?
O34 C38 C33 123.1(6) . . ?
O33 C38 C33 112.4(6) . . ?
C38 O33 H33 109.5 . . ?
C33 C34 C35 119.8(6) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.3(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
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
N11 C12 1.278(8) . ?
N11 C16 1.312(8) . ?
C12 C13 1.398(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.306(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.351(7) . ?
C14 C17 1.526(7) . ?
C15 C16 1.362(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N17 1.431(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N17 C18 1.320(7) . ?
N17 H17 0.8800 . ?
C18 O18 1.263(8) . ?
C18 C19A 1.488(12) . ?
C18 C19B 1.488(13) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
N21 C26 1.296(9) . ?
N21 C22 1.306(11) . ?
C22 C23 1.391(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.321(9) . ?
C24 C27 1.510(7) . ?
C25 C26 1.378(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N27 1.448(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N27 C28 1.312(7) . ?
N27 H27 0.8800 . ?
C28 O28 1.251(7) . ?
C28 C29 1.463(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.374(7) . ?
C31 C36 1.382(8) . ?
C31 C37 1.482(7) . ?
C37 O32 1.211(6) . ?
C37 O31 1.317(6) . ?
O31 H31 0.8400 . ?
C32 C33 1.397(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.367(8) . ?
C33 C38 1.500(8) . ?
C38 O34 1.187(7) . ?
C38 O33 1.304(7) . ?
O33 H33 0.8400 . ?
C34 C35 1.399(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
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
O31 H31 N11 0.84 1.79 2.632(6) 176.9 .
O33 H33 N21 0.84 1.76 2.582(6) 164.7 .
N17 H17 O18 0.88 1.89 2.762(6) 172.3 1_554
N27 H27 O28 0.88 1.88 2.740(6) 165.7 1_556
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
C16 N11 C12 C13 0.1(14) . . . . ?
N11 C12 C13 C14 -2.6(17) . . . . ?
C12 C13 C14 C15 2.7(14) . . . . ?
C12 C13 C14 C17 180.0(8) . . . . ?
C13 C14 C15 C16 -0.8(12) . . . . ?
C17 C14 C15 C16 -178.2(7) . . . . ?
C12 N11 C16 C15 2.0(13) . . . . ?
C14 C15 C16 N11 -1.7(14) . . . . ?
C13 C14 C17 N17 22.1(10) . . . . ?
C15 C14 C17 N17 -160.8(6) . . . . ?
C14 C17 N17 C18 85.8(7) . . . . ?
C17 N17 C18 O18 -6.8(10) . . . . ?
C17 N17 C18 C19A 164.1(15) . . . . ?
C17 N17 C18 C19B -177.2(18) . . . . ?
C26 N21 C22 C23 -6.1(14) . . . . ?
N21 C22 C23 C24 1.9(15) . . . . ?
C22 C23 C24 C25 3.5(12) . . . . ?
C22 C23 C24 C27 179.1(8) . . . . ?
C23 C24 C25 C26 -4.6(12) . . . . ?
C27 C24 C25 C26 179.9(8) . . . . ?
C22 N21 C26 C25 5.0(14) . . . . ?
C24 C25 C26 N21 0.4(15) . . . . ?
C25 C24 C27 N27 -119.9(7) . . . . ?
C23 C24 C27 N27 64.8(8) . . . . ?
C24 C27 N27 C28 -100.6(7) . . . . ?
C27 N27 C28 O28 1.6(9) . . . . ?
C27 N27 C28 C29 -179.0(5) . . . . ?
C32 C31 C37 O32 1.7(8) . . . . ?
C36 C31 C37 O32 -178.5(5) . . . . ?
C32 C31 C37 O31 178.9(5) . . . . ?
C36 C31 C37 O31 -1.3(7) . . . . ?
C36 C31 C32 C33 1.2(8) . . . . ?
C37 C31 C32 C33 -178.9(5) . . . . ?
C31 C32 C33 C34 -2.3(8) . . . . ?
C31 C32 C33 C38 178.6(5) . . . . ?
C34 C33 C38 O34 0.9(8) . . . . ?
C32 C33 C38 O34 -180.0(5) . . . . ?
C34 C33 C38 O33 -179.5(5) . . . . ?
C32 C33 C38 O33 -0.4(7) . . . . ?
C32 C33 C34 C35 2.5(8) . . . . ?
C38 C33 C34 C35 -178.4(6) . . . . ?
C33 C34 C35 C36 -1.7(10) . . . . ?
C34 C35 C36 C31 0.6(10) . . . . ?
C32 C31 C36 C35 -0.4(9) . . . . ?
C37 C31 C36 C35 179.8(6) . . . . ?
