#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/02/7050272.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_7050272
loop_
_publ_author_name
'Carmen Alvarez-Rua'
'Santiago García-Granda'
'Shyamaprosad Goswami'
'Reshmi Mukherjee'
'Swapan Dey'
'Rosa M. Claramunt'
'M. Dolores Santa María'
'Isabel Rozas'
'Nadine Jagerovic'
'Ibon Alkorta'
'José Elguero'
_publ_section_title
;
 Multiple hydrogen bonds and tautomerism in naphthyridine derivatives
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              700
_journal_page_last               707
_journal_paper_doi               10.1039/b315692c
_journal_volume                  28
_journal_year                    2004
_chemical_compound_source        synthesis
_chemical_formula_moiety         '2(C12 H12 N4 O2), H2 O'
_chemical_formula_sum            'C24 H26 N8 O5'
_chemical_formula_weight         506.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.915(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.8630(5)
_cell_length_b                   11.4857(2)
_cell_length_c                   7.5182(1)
_cell_measurement_reflns_used    18703
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.076
_cell_measurement_theta_min      1.767
_cell_volume                     2400.41(7)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26311
_diffrn_reflns_theta_full        69.85
_diffrn_reflns_theta_max         69.85
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995) '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0809P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                2970
_reflns_number_total             4481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315692c.txt
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.19409(7) 0.65308(18) 0.3686(3) 0.0422(5) Uani 1 d . . .
H11A H 0.1996(10) 0.582(2) 0.339(4) 0.046(8) Uiso 1 d . . .
N2A N 0.27575(7) 0.65455(16) 0.3651(3) 0.0370(5) Uani 1 d . . .
N3A N 0.35754(6) 0.64236(16) 0.3439(2) 0.0346(4) Uani 1 d . . .
N4A N 0.43769(7) 0.61641(18) 0.3143(3) 0.0374(5) Uani 1 d . . .
H44A H 0.4258(11) 0.541(3) 0.267(4) 0.071(9) Uiso 1 d . . .
O1A O 0.13742(7) 0.79431(18) 0.3840(4) 0.0900(9) Uani 1 d . . .
O2A O 0.50394(7) 0.73234(17) 0.3610(3) 0.0630(6) Uani 1 d . . .
C1A C 0.11042(10) 0.6003(2) 0.3772(5) 0.0585(8) Uani 1 d . . .
H1A H 0.1227 0.5278 0.3288 0.088 Uiso 1 calc R . .
H1B H 0.0818 0.6254 0.3041 0.088 Uiso 1 calc R . .
H1C H 0.1019 0.5873 0.5000 0.088 Uiso 1 calc R . .
C2A C 0.14792(9) 0.6916(2) 0.3751(4) 0.0486(6) Uani 1 d . . .
C3A C 0.23676(8) 0.7178(2) 0.3847(3) 0.0377(5) Uani 1 d . . .
C4A C 0.23736(10) 0.8391(2) 0.4230(3) 0.0421(6) Uani 1 d . . .
H4A H 0.2085(10) 0.875(2) 0.445(4) 0.061(9) Uiso 1 d . . .
C5A C 0.28090(9) 0.8931(2) 0.4365(3) 0.0428(6) Uani 1 d . . .
H5A H 0.2828(9) 0.977(2) 0.475(4) 0.052(8) Uiso 1 d . . .
C6A C 0.32310(9) 0.8315(2) 0.4082(3) 0.0365(5) Uani 1 d . . .
C7A C 0.36941(9) 0.8799(2) 0.4153(3) 0.0410(6) Uani 1 d . . .
H7A H 0.3735(10) 0.963(2) 0.443(4) 0.056(8) Uiso 1 d . . .
C8A C 0.40823(9) 0.8125(2) 0.3869(3) 0.0414(6) Uani 1 d . . .
H8A H 0.4408(10) 0.843(2) 0.385(3) 0.047(7) Uiso 1 d . . .
C9A C 0.40015(8) 0.6929(2) 0.3507(3) 0.0348(5) Uani 1 d . . .
C10A C 0.31889(8) 0.71083(19) 0.3726(3) 0.0339(5) Uani 1 d . . .
C11A C 0.48562(9) 0.6396(2) 0.3141(3) 0.0442(6) Uani 1 d . . .
C12A C 0.51501(9) 0.5410(3) 0.2516(4) 0.0544(7) Uani 1 d . . .
H12A H 0.4939 0.4751 0.2183 0.082 Uiso 1 calc R . .
H12B H 0.5386 0.5172 0.3475 0.082 Uiso 1 calc R . .
H12C H 0.5319 0.5658 0.1478 0.082 Uiso 1 calc R . .
N1B N 0.07812(7) 0.50225(19) -0.1071(3) 0.0422(5) Uani 1 d . . .
H11B H 0.0944(10) 0.571(3) -0.102(4) 0.061(9) Uiso 1 d . . .
N2B N 0.14602(6) 0.44386(16) 0.0525(3) 0.0372(5) Uani 1 d . . .
N3B N 0.21597(7) 0.40135(15) 0.2177(3) 0.0349(4) Uani 1 d . . .
N4B N 0.28732(7) 0.37475(18) 0.3776(3) 0.0374(5) Uani 1 d . . .
H44B H 0.2866(11) 0.460(3) 0.379(4) 0.076(10) Uiso 1 d . . .
O1B O 0.01005(7) 0.41272(19) -0.2199(4) 0.0778(7) Uani 1 d . . .
O2B O 0.32799(6) 0.21386(15) 0.4863(2) 0.0491(5) Uani 1 d . . .
C1B C 0.01572(10) 0.6172(3) -0.2604(4) 0.0571(7) Uani 1 d . . .
H1D H 0.0420 0.6739 -0.2467 0.086 Uiso 1 calc R . .
H1E H -0.0108 0.6425 -0.1905 0.086 Uiso 1 calc R . .
H1F H 0.0044 0.6117 -0.3864 0.086 Uiso 1 calc R . .
C2B C 0.03335(9) 0.5008(2) -0.1956(4) 0.0494(6) Uani 1 d . . .
C3B C 0.10445(8) 0.4106(2) -0.0278(3) 0.0371(5) Uani 1 d . . .
C4B C 0.08792(8) 0.2938(2) -0.0343(3) 0.0399(5) Uani 1 d . . .
H4B H 0.0549(11) 0.273(3) -0.089(4) 0.067(9) Uiso 1 d . . .
C5B C 0.11817(9) 0.2107(2) 0.0393(3) 0.0413(6) Uani 1 d . . .
H5B H 0.1065(9) 0.127(2) 0.040(4) 0.054(8) Uiso 1 d . . .
C6B C 0.16360(8) 0.24095(19) 0.1198(3) 0.0350(5) Uani 1 d . . .
C7B C 0.19812(9) 0.1619(2) 0.1938(3) 0.0398(5) Uani 1 d . . .
H7B H 0.1907(9) 0.076(2) 0.190(4) 0.052(8) Uiso 1 d . . .
C8B C 0.23990(9) 0.2019(2) 0.2745(3) 0.0399(5) Uani 1 d . . .
H8B H 0.2635(9) 0.151(2) 0.326(4) 0.051(8) Uiso 1 d . . .
C9B C 0.24717(8) 0.32407(19) 0.2865(3) 0.0351(5) Uani 1 d . . .
C10B C 0.17496(8) 0.36066(19) 0.1290(3) 0.0339(5) Uani 1 d . . .
C11B C 0.32374(8) 0.3202(2) 0.4765(3) 0.0395(5) Uani 1 d . . .
C12B C 0.35897(10) 0.3994(2) 0.5736(4) 0.0509(7) Uani 1 d . . .
H12D H 0.3457 0.4784 0.5748 0.076 Uiso 1 calc R . .
H12E H 0.3891 0.3999 0.5134 0.076 Uiso 1 calc R . .
H12F H 0.3653 0.3718 0.6963 0.076 Uiso 1 calc R . .
O10 O 0.41465(7) 0.38014(16) 0.1663(3) 0.0594(6) Uani 1 d G . .
H10A H 0.4369 0.3216 0.1690 0.072(10) Uiso 1 d G . .
H10B H 0.3881 0.3487 0.1194 0.076(11) Uiso 1 d G . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2A N1A C3A 128.5(2) . . ?
C2A N1A H11A 120.1(18) . . ?
C3A N1A H11A 111.0(18) . . ?
C3A N2A C10A 117.6(2) . . ?
C9A N3A C10A 117.32(19) . . ?
C11A N4A C9A 128.3(2) . . ?
C11A N4A H44A 118.5(18) . . ?
C9A N4A H44A 112.5(18) . . ?
C2A C1A H1A 109.5 . . ?
C2A C1A H1B 109.5 . . ?
H1A C1A H1B 109.5 . . ?
C2A C1A H1C 109.5 . . ?
H1A C1A H1C 109.5 . . ?
H1B C1A H1C 109.5 . . ?
O1A C2A N1A 123.1(3) . . ?
O1A C2A C1A 120.8(2) . . ?
N1A C2A C1A 116.0(2) . . ?
N2A C3A N1A 113.5(2) . . ?
N2A C3A C4A 124.2(2) . . ?
N1A C3A C4A 122.4(2) . . ?
C5A C4A C3A 117.4(2) . . ?
C5A C4A H4A 124.2(18) . . ?
C3A C4A H4A 118.3(18) . . ?
C4A C5A C6A 120.8(2) . . ?
C4A C5A H5A 119.1(15) . . ?
C6A C5A H5A 119.9(15) . . ?
C5A C6A C7A 125.0(2) . . ?
C5A C6A C10A 117.6(2) . . ?
C7A C6A C10A 117.4(2) . . ?
C8A C7A C6A 120.5(2) . . ?
C8A C7A H7A 120.4(17) . . ?
C6A C7A H7A 119.1(17) . . ?
C7A C8A C9A 117.7(2) . . ?
C7A C8A H8A 123.6(15) . . ?
C9A C8A H8A 118.6(15) . . ?
N3A C9A N4A 113.4(2) . . ?
N3A C9A C8A 124.4(2) . . ?
N4A C9A C8A 122.2(2) . . ?
N3A C10A N2A 115.10(19) . . ?
N3A C10A C6A 122.6(2) . . ?
N2A C10A C6A 122.3(2) . . ?
O2A C11A N4A 124.1(3) . . ?
O2A C11A C12A 121.7(2) . . ?
N4A C11A C12A 114.3(2) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C2B N1B C3B 129.2(2) . . ?
C2B N1B H11B 117.8(19) . . ?
C3B N1B H11B 113.0(19) . . ?
C3B N2B C10B 117.82(19) . . ?
C9B N3B C10B 117.84(19) . . ?
C11B N4B C9B 127.9(2) . . ?
C11B N4B H44B 117.9(18) . . ?
C9B N4B H44B 113.8(18) . . ?
C2B C1B H1D 109.5 . . ?
C2B C1B H1E 109.5 . . ?
H1D C1B H1E 109.5 . . ?
C2B C1B H1F 109.5 . . ?
H1D C1B H1F 109.5 . . ?
H1E C1B H1F 109.5 . . ?
O1B C2B N1B 123.0(3) . . ?
O1B C2B C1B 122.6(2) . . ?
N1B C2B C1B 114.5(2) . . ?
N2B C3B N1B 113.3(2) . . ?
N2B C3B C4B 124.1(2) . . ?
N1B C3B C4B 122.7(2) . . ?
C5B C4B C3B 117.2(2) . . ?
C5B C4B H4B 121.1(17) . . ?
C3B C4B H4B 121.7(17) . . ?
C4B C5B C6B 120.9(2) . . ?
C4B C5B H5B 118.3(15) . . ?
C6B C5B H5B 120.8(15) . . ?
C7B C6B C5B 125.4(2) . . ?
C7B C6B C10B 117.6(2) . . ?
C5B C6B C10B 117.0(2) . . ?
C8B C7B C6B 120.0(2) . . ?
C8B C7B H7B 120.9(15) . . ?
C6B C7B H7B 119.1(15) . . ?
C7B C8B C9B 118.5(2) . . ?
C7B C8B H8B 121.7(16) . . ?
C9B C8B H8B 119.8(16) . . ?
N3B C9B N4B 113.24(19) . . ?
N3B C9B C8B 123.5(2) . . ?
N4B C9B C8B 123.3(2) . . ?
N2B C10B N3B 114.86(19) . . ?
N2B C10B C6B 122.8(2) . . ?
N3B C10B C6B 122.3(2) . . ?
O2B C11B N4B 123.6(2) . . ?
O2B C11B C12B 121.3(2) . . ?
N4B C11B C12B 115.2(2) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
H10A O10 H10B 105.0 . . ?
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
N1A C2A 1.364(3) . ?
N1A C3A 1.400(3) . ?
N1A H11A 0.86(3) . ?
N2A C3A 1.323(3) . ?
N2A C10A 1.363(3) . ?
N3A C9A 1.319(3) . ?
N3A C10A 1.362(3) . ?
N4A C11A 1.362(3) . ?
N4A C9A 1.407(3) . ?
N4A H44A 0.99(3) . ?
O1A C2A 1.219(3) . ?
O2A C11A 1.223(3) . ?
C1A C2A 1.481(4) . ?
C1A H1A 0.9800 . ?
C1A H1B 0.9800 . ?
C1A H1C 0.9800 . ?
C3A C4A 1.423(3) . ?
C4A C5A 1.360(4) . ?
C4A H4A 0.93(3) . ?
C5A C6A 1.401(3) . ?
C5A H5A 1.01(3) . ?
C6A C7A 1.403(3) . ?
C6A C10A 1.415(3) . ?
C7A C8A 1.359(4) . ?
C7A H7A 0.98(3) . ?
C8A C9A 1.416(3) . ?
C8A H8A 0.97(3) . ?
C11A C12A 1.493(4) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
N1B C2B 1.373(3) . ?
N1B C3B 1.394(3) . ?
N1B H11B 0.91(3) . ?
N2B C3B 1.325(3) . ?
N2B C10B 1.353(3) . ?
N3B C9B 1.323(3) . ?
N3B C10B 1.365(3) . ?
N4B C11B 1.368(3) . ?
N4B C9B 1.398(3) . ?
N4B H44B 0.98(3) . ?
O1B C2B 1.209(3) . ?
O2B C11B 1.228(3) . ?
C1B C2B 1.495(4) . ?
C1B H1D 0.9800 . ?
C1B H1E 0.9800 . ?
C1B H1F 0.9800 . ?
C3B C4B 1.418(3) . ?
C4B C5B 1.365(3) . ?
C4B H4B 1.01(3) . ?
C5B C6B 1.409(3) . ?
C5B H5B 1.02(3) . ?
C6B C7B 1.409(3) . ?
C6B C10B 1.412(3) . ?
C7B C8B 1.355(3) . ?
C7B H7B 1.01(3) . ?
C8B C9B 1.420(3) . ?
C8B H8B 0.94(3) . ?
C11B C12B 1.492(3) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
O10 H10A 0.9142 . ?
O10 H10B 0.8761 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1A H11A N3B 1_555 0.86(3) 2.32(3) 3.180(3) 171(2) yes
N4A H44A O10 1_555 0.98(3) 2.01(3) 2.986(3) 169(3) yes
N4B H44B N2A 1_555 0.98(3) 2.23(3) 3.231(3) 173(3) yes
N1B H11B O1A 4_575 0.91(3) 1.97(3) 2.865(3) 170(2) yes
O10 H10A O2A 2_645 0.914 1.967 2.852(3) 162.4(1) yes
O10 H10B O2B 4_565 0.876 2.023 2.895(3) 173.6(1) yes
C4A H4A O1A . 0.93(3) 2.21(3) 2.827(3) 124(2) yes
C4B H4B O1B . 1.01(3) 2.22(3) 2.847(3) 119(3) yes
C8A H8A O2A . 0.97(3) 2.19(3) 2.840(3) 123(2) yes
C8B H8B O2B . 0.94(3) 2.22(3) 2.836(3) 123(2) yes
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
C3A N1A C2A O1A 5.5(5) . . . . ?
C3A N1A C2A C1A -172.4(3) . . . . ?
C10A N2A C3A N1A 177.8(2) . . . . ?
C10A N2A C3A C4A -3.7(3) . . . . ?
C2A N1A C3A N2A -177.4(2) . . . . ?
C2A N1A C3A C4A 4.1(4) . . . . ?
N2A C3A C4A C5A 1.4(4) . . . . ?
N1A C3A C4A C5A 179.7(2) . . . . ?
C3A C4A C5A C6A 1.9(4) . . . . ?
C4A C5A C6A C7A 178.6(2) . . . . ?
C4A C5A C6A C10A -2.5(3) . . . . ?
C5A C6A C7A C8A 179.6(2) . . . . ?
C10A C6A C7A C8A 0.7(3) . . . . ?
C6A C7A C8A C9A -0.1(3) . . . . ?
C10A N3A C9A N4A -178.21(18) . . . . ?
C10A N3A C9A C8A 0.5(3) . . . . ?
C11A N4A C9A N3A -178.4(2) . . . . ?
C11A N4A C9A C8A 2.8(4) . . . . ?
C7A C8A C9A N3A -0.5(3) . . . . ?
C7A C8A C9A N4A 178.1(2) . . . . ?
C9A N3A C10A N2A -179.70(19) . . . . ?
C9A N3A C10A C6A 0.1(3) . . . . ?
C3A N2A C10A N3A -177.3(2) . . . . ?
C3A N2A C10A C6A 2.9(3) . . . . ?
C5A C6A C10A N3A -179.7(2) . . . . ?
C7A C6A C10A N3A -0.7(3) . . . . ?
C5A C6A C10A N2A 0.1(3) . . . . ?
C7A C6A C10A N2A 179.1(2) . . . . ?
C9A N4A C11A O2A 6.1(4) . . . . ?
C9A N4A C11A C12A -174.1(2) . . . . ?
C3B N1B C2B O1B -1.5(5) . . . . ?
C3B N1B C2B C1B 178.7(2) . . . . ?
C10B N2B C3B N1B -178.0(2) . . . . ?
C10B N2B C3B C4B 1.8(4) . . . . ?
C2B N1B C3B N2B -177.6(3) . . . . ?
C2B N1B C3B C4B 2.6(4) . . . . ?
N2B C3B C4B C5B -3.6(4) . . . . ?
N1B C3B C4B C5B 176.2(2) . . . . ?
C3B C4B C5B C6B 0.8(4) . . . . ?
C4B C5B C6B C7B -177.7(2) . . . . ?
C4B C5B C6B C10B 3.3(4) . . . . ?
C5B C6B C7B C8B -177.3(2) . . . . ?
C10B C6B C7B C8B 1.7(4) . . . . ?
C6B C7B C8B C9B 1.7(4) . . . . ?
C10B N3B C9B N4B -178.7(2) . . . . ?
C10B N3B C9B C8B -0.7(3) . . . . ?
C11B N4B C9B N3B 173.7(2) . . . . ?
C11B N4B C9B C8B -4.3(4) . . . . ?
C7B C8B C9B N3B -2.4(4) . . . . ?
C7B C8B C9B N4B 175.4(2) . . . . ?
C3B N2B C10B N3B -176.6(2) . . . . ?
C3B N2B C10B C6B 2.8(4) . . . . ?
C9B N3B C10B N2B -176.1(2) . . . . ?
C9B N3B C10B C6B 4.5(3) . . . . ?
C7B C6B C10B N2B 175.6(2) . . . . ?
C5B C6B C10B N2B -5.3(4) . . . . ?
C7B C6B C10B N3B -5.0(4) . . . . ?
C5B C6B C10B N3B 174.1(2) . . . . ?
C9B N4B C11B O2B 6.5(4) . . . . ?
C9B N4B C11B C12B -173.8(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141912
