#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/71/2017190.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017190
loop_
_publ_author_name
'Brüning, Jürgen'
'Bolte, Michael'
'Schmidt, Martin U.'
_publ_section_title
;
 Three solvates of a bis-mesoionic fluorescent yellow pigment
;
_journal_coeditor_code           LN3130
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o352
_journal_page_last               o356
_journal_paper_doi               10.1107/S0108270109018952
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C34 H22 N4 O4 , 0.5C5 H9 N O , C4 H10 O'
_chemical_formula_moiety         'C34 H22 N4 O4 , 0.5(C5 H9 N O), C4 H10 O'
_chemical_formula_sum            'C40.5 H36.5 N4.5 O5.5'
_chemical_formula_weight         674.24
_chemical_name_systematic
;
p-phenylenebis(2-oxo-3-phenyl-1,2-dihydropyrido[1,2-
a]pyrimidin-5-ium-4-olate)-N-methylpyrrolidone--butan-1-ol
(2/1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                75.321(9)
_cell_angle_beta                 87.393(8)
_cell_angle_gamma                84.740(9)
_cell_formula_units_Z            2
_cell_length_a                   5.7853(6)
_cell_length_b                   15.2219(17)
_cell_length_c                   19.198(2)
_cell_measurement_reflns_used    8048
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.5
_cell_measurement_theta_min      3.6
_cell_volume                     1628.1(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics
'Mercury (Version 2.0; Macrae et al.,  2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       ω
_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  0.0875
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23578
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0812
_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)+(0.1056P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                3364
_reflns_number_total             6641
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ln3130.cif
_cod_data_source_block           Ic
_cod_database_code               2017190
_cod_database_fobs_code          2017190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.2982(5) 0.5182(2) 0.36513(15) 0.0295(7) Uani d . 1 . .
C C2 0.1188(6) 0.5895(3) 0.34382(19) 0.0300(8) Uani d . 1 . .
O O2 0.0731(5) 0.64010(19) 0.38436(14) 0.0375(6) Uani d . 1 . .
C C3 0.0042(7) 0.5936(2) 0.27836(18) 0.0302(8) Uani d . 1 . .
C C4 0.0678(7) 0.5334(2) 0.23518(19) 0.0323(8) Uani d . 1 . .
O O4 -0.0094(6) 0.5303(2) 0.17716(15) 0.0468(8) Uani d . 1 . .
N N5 0.2659(6) 0.4651(2) 0.26185(16) 0.0346(8) Uani d . 1 . .
C C6 0.3801(7) 0.4605(3) 0.32395(19) 0.0337(9) Uani d . 1 . .
C C7 0.5792(8) 0.3992(3) 0.3412(2) 0.0451(10) Uani d . 1 . .
H H7 0.6619 0.3962 0.3835 0.054 Uiso calc R 1 . .
C C8 0.6532(10) 0.3441(4) 0.2969(3) 0.0575(13) Uani d . 1 . .
H H8 0.7878 0.3030 0.3084 0.069 Uiso calc R 1 . .
C C9 0.5313(11) 0.3481(3) 0.2351(3) 0.0612(15) Uani d . 1 . .
H H9 0.5811 0.3091 0.2048 0.073 Uiso calc R 1 . .
C C10 0.3421(9) 0.4077(3) 0.2183(2) 0.0488(12) Uani d . 1 . .
H H10 0.2600 0.4103 0.1760 0.059 Uiso calc R 1 . .
C C11 0.4026(6) 0.5091(3) 0.43449(18) 0.0282(8) Uani d . 1 . .
C C12 0.6821(7) 0.5520(3) 0.5055(2) 0.0346(9) Uani d . 1 . .
H H12 0.8061 0.5870 0.5097 0.042 Uiso calc R 1 . .
C C13 0.5822(7) 0.5613(3) 0.43847(19) 0.0345(9) Uani d . 1 . .
H H13 0.6371 0.6028 0.3966 0.041 Uiso calc R 1 . .
C C31 -0.1790(7) 0.6692(3) 0.25192(18) 0.0319(8) Uani d . 1 . .
C C32 -0.3799(7) 0.6528(3) 0.2207(2) 0.0400(10) Uani d . 1 . .
H H32 -0.4018 0.5927 0.2181 0.048 Uiso calc R 1 . .
C C33 -0.5487(7) 0.7237(3) 0.1935(2) 0.0456(11) Uani d . 1 . .
H H33 -0.6858 0.7107 0.1739 0.055 Uiso calc R 1 . .
C C34 -0.5181(8) 0.8129(4) 0.1946(3) 0.0545(13) Uani d . 1 . .
H H34 -0.6301 0.8613 0.1744 0.065 Uiso calc R 1 . .
C C35 -0.3194(9) 0.8296(4) 0.2260(3) 0.0597(14) Uani d . 1 . .
H H35 -0.2959 0.8901 0.2276 0.072 Uiso calc R 1 . .
C C36 -0.1545(7) 0.7584(3) 0.2550(2) 0.0431(10) Uani d . 1 . .
H H36 -0.0226 0.7710 0.2775 0.052 Uiso calc R 1 . .
N N1A 0.5020(5) 0.30686(18) 0.03210(16) 0.0269(6) Uani d . 1 . .
C C2A 0.3202(6) 0.2677(2) 0.08122(19) 0.0271(8) Uani d . 1 . .
O O2A 0.1792(5) 0.32191(17) 0.10197(15) 0.0341(6) Uani d . 1 . .
C C3A 0.3255(6) 0.1707(2) 0.10185(19) 0.0274(8) Uani d . 1 . .
C C4A 0.4819(7) 0.1153(2) 0.06960(19) 0.0316(8) Uani d . 1 . .
O O4A 0.4962(6) 0.03164(17) 0.07797(17) 0.0490(8) Uani d . 1 . .
N N5A 0.6570(6) 0.16488(19) 0.01797(16) 0.0288(7) Uani d . 1 . .
C C6A 0.6726(6) 0.2570(2) 0.00309(18) 0.0250(7) Uani d . 1 . .
C C7A 0.8570(7) 0.2956(2) -0.04070(19) 0.0288(8) Uani d . 1 . .
H H7A 0.8687 0.3595 -0.0514 0.035 Uiso calc R 1 . .
C C8A 1.0205(7) 0.2414(2) -0.06809(19) 0.0305(8) Uani d . 1 . .
H H8A 1.1477 0.2673 -0.0965 0.037 Uiso calc R 1 . .
C C9A 0.9987(8) 0.1469(3) -0.0539(2) 0.0371(9) Uani d . 1 . .
H H9A 1.1098 0.1089 -0.0731 0.045 Uiso calc R 1 . .
C C10A 0.8185(8) 0.1114(2) -0.0128(2) 0.0372(10) Uani d . 1 . .
H H10A 0.8011 0.0481 -0.0047 0.045 Uiso calc R 1 . .
C C11A 0.5049(6) 0.4063(2) 0.01474(19) 0.0265(7) Uani d . 1 . .
C C12A 0.3504(7) 0.4594(2) -0.0352(2) 0.0304(8) Uani d . 1 . .
H H12A 0.2492 0.4314 -0.0590 0.037 Uiso calc R 1 . .
C C13A 0.3447(6) 0.5547(2) -0.05015(19) 0.0276(8) Uani d . 1 . .
H H13A 0.2393 0.5920 -0.0840 0.033 Uiso calc R 1 . .
C C31A 0.1641(6) 0.1251(2) 0.1598(2) 0.0299(8) Uani d . 1 . .
C C32A 0.2385(9) 0.0396(3) 0.2084(2) 0.0465(11) Uani d . 1 . .
H H32A 0.3889 0.0120 0.2015 0.056 Uiso calc R 1 . .
C C33A 0.0982(10) -0.0044(3) 0.2656(3) 0.0560(13) Uani d . 1 . .
H H33A 0.1529 -0.0606 0.2972 0.067 Uiso calc R 1 . .
C C34A -0.1261(9) 0.0363(3) 0.2754(3) 0.0553(13) Uani d . 1 . .
H H34A -0.2261 0.0068 0.3130 0.066 Uiso calc R 1 . .
C C35A -0.1974(9) 0.1166(4) 0.2316(3) 0.0552(13) Uani d . 1 . .
H H35A -0.3476 0.1438 0.2394 0.066 Uiso calc R 1 . .
C C36A -0.0585(8) 0.1619(3) 0.1747(2) 0.0443(10) Uani d . 1 . .
H H36A -0.1162 0.2192 0.1454 0.053 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 N1 C2 . . 124.1(3) ?
C6 N1 C11 . . 118.9(3) ?
C2 N1 C11 . . 117.0(3) ?
O2 C2 N1 . . 116.9(3) ?
O2 C2 C3 . . 126.3(4) ?
N1 C2 C3 . . 116.7(3) ?
C4 C3 C2 . . 122.6(4) ?
C4 C3 C31 . . 118.2(3) ?
C2 C3 C31 . . 119.0(3) ?
O4 C4 C3 . . 129.8(4) ?
O4 C4 N5 . . 115.0(3) ?
C3 C4 N5 . . 115.1(3) ?
C6 N5 C10 . . 120.0(4) ?
C6 N5 C4 . . 123.4(3) ?
C10 N5 C4 . . 116.6(3) ?
N1 C6 N5 . . 117.8(4) ?
N1 C6 C7 . . 123.1(3) ?
N5 C6 C7 . . 119.1(4) ?
C8 C7 C6 . . 119.9(4) ?
C8 C7 H7 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C7 C8 C9 . . 120.1(5) ?
C7 C8 H8 . . 120.0 ?
C9 C8 H8 . . 120.0 ?
C10 C9 C8 . . 119.9(4) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 N5 . . 121.0(4) ?
C9 C10 H10 . . 119.5 ?
N5 C10 H10 . . 119.5 ?
C13 C11 C12 . 2_666 122.1(3) ?
C13 C11 N1 . . 119.2(3) ?
C12 C11 N1 2_666 . 118.7(3) ?
C11 C12 C13 2_666 . 119.1(4) ?
C11 C12 H12 2_666 . 120.5 ?
C13 C12 H12 . . 120.5 ?
C11 C13 C12 . . 118.8(3) ?
C11 C13 H13 . . 120.6 ?
C12 C13 H13 . . 120.6 ?
C36 C31 C32 . . 117.6(4) ?
C36 C31 C3 . . 121.9(3) ?
C32 C31 C3 . . 120.5(4) ?
C33 C32 C31 . . 121.0(4) ?
C33 C32 H32 . . 119.5 ?
C31 C32 H32 . . 119.5 ?
C34 C33 C32 . . 120.8(4) ?
C34 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
C33 C34 C35 . . 118.4(4) ?
C33 C34 H34 . . 120.8 ?
C35 C34 H34 . . 120.8 ?
C34 C35 C36 . . 120.6(5) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C31 C36 C35 . . 121.5(4) ?
C31 C36 H36 . . 119.2 ?
C35 C36 H36 . . 119.2 ?
C6A N1A C2A . . 124.3(3) ?
C6A N1A C11A . . 119.0(3) ?
C2A N1A C11A . . 116.7(3) ?
O2A C2A C3A . . 126.8(3) ?
O2A C2A N1A . . 116.3(3) ?
C3A C2A N1A . . 116.9(3) ?
C4A C3A C2A . . 122.0(3) ?
C4A C3A C31A . . 118.1(3) ?
C2A C3A C31A . . 119.9(3) ?
O4A C4A C3A . . 129.4(3) ?
O4A C4A N5A . . 115.3(3) ?
C3A C4A N5A . . 115.3(3) ?
C6A N5A C10A . . 119.6(3) ?
C6A N5A C4A . . 123.9(3) ?
C10A N5A C4A . . 116.4(3) ?
N5A C6A N1A . . 117.0(3) ?
N5A C6A C7A . . 119.4(3) ?
N1A C6A C7A . . 123.6(3) ?
C8A C7A C6A . . 120.3(3) ?
C8A C7A H7A . . 119.9 ?
C6A C7A H7A . . 119.9 ?
C7A C8A C9A . . 119.7(4) ?
C7A C8A H8A . . 120.1 ?
C9A C8A H8A . . 120.1 ?
C10A C9A C8A . . 119.1(4) ?
C10A C9A H9A . . 120.4 ?
C8A C9A H9A . . 120.4 ?
C9A C10A N5A . . 121.8(3) ?
C9A C10A H10A . . 119.1 ?
N5A C10A H10A . . 119.1 ?
C12A C11A C13A . 2_665 121.5(3) ?
C12A C11A N1A . . 118.9(3) ?
C13A C11A N1A 2_665 . 119.6(3) ?
C11A C12A C13A . . 119.5(3) ?
C11A C12A H12A . . 120.3 ?
C13A C12A H12A . . 120.3 ?
C11A C13A C12A 2_665 . 119.0(3) ?
C11A C13A H13A 2_665 . 120.5 ?
C12A C13A H13A . . 120.5 ?
C36A C31A C32A . . 114.9(4) ?
C36A C31A C3A . . 124.9(4) ?
C32A C31A C3A . . 120.1(3) ?
C33A C32A C31A . . 122.6(4) ?
C33A C32A H32A . . 118.7 ?
C31A C32A H32A . . 118.7 ?
C32A C33A C34A . . 118.6(4) ?
C32A C33A H33A . . 120.7 ?
C34A C33A H33A . . 120.7 ?
C35A C34A C33A . . 119.7(4) ?
C35A C34A H34A . . 120.1 ?
C33A C34A H34A . . 120.1 ?
C34A C35A C36A . . 122.3(5) ?
C34A C35A H35A . . 118.9 ?
C36A C35A H35A . . 118.9 ?
C35A C36A C31A . . 121.7(4) ?
C35A C36A H36A . . 119.1 ?
C31A C36A H36A . . 119.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C6 . 1.365(5) ?
N1 C2 . 1.424(5) ?
N1 C11 . 1.457(4) ?
C2 O2 . 1.232(4) ?
C2 C3 . 1.432(5) ?
C3 C4 . 1.399(5) ?
C3 C31 . 1.495(5) ?
C4 O4 . 1.232(4) ?
C4 N5 . 1.491(5) ?
N5 C6 . 1.372(5) ?
N5 C10 . 1.387(5) ?
C6 C7 . 1.410(6) ?
C7 C8 . 1.368(6) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.393(7) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.351(7) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C13 . 1.380(5) ?
C11 C12 2_666 1.386(5) ?
C12 C11 2_666 1.386(5) ?
C12 C13 . 1.403(5) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C31 C36 . 1.395(6) ?
C31 C32 . 1.401(5) ?
C32 C33 . 1.400(6) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.391(7) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.395(7) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.396(6) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
N1A C6A . 1.373(5) ?
N1A C2A . 1.446(5) ?
N1A C11A . 1.467(4) ?
C2A O2A . 1.232(4) ?
C2A C3A . 1.426(5) ?
C3A C4A . 1.409(5) ?
C3A C31A . 1.491(5) ?
C4A O4A . 1.238(4) ?
C4A N5A . 1.499(5) ?
N5A C6A . 1.370(4) ?
N5A C10A . 1.393(5) ?
C6A C7A . 1.405(5) ?
C7A C8A . 1.373(5) ?
C7A H7A . 0.9500 ?
C8A C9A . 1.410(5) ?
C8A H8A . 0.9500 ?
C9A C10A . 1.347(6) ?
C9A H9A . 0.9500 ?
C10A H10A . 0.9500 ?
C11A C12A . 1.386(5) ?
C11A C13A 2_665 1.387(5) ?
C12A C13A . 1.403(5) ?
C12A H12A . 0.9500 ?
C13A C11A 2_665 1.387(5) ?
C13A H13A . 0.9500 ?
C31A C36A . 1.404(6) ?
C31A C32A . 1.438(6) ?
C32A C33A . 1.400(6) ?
C32A H32A . 0.9500 ?
C33A C34A . 1.412(7) ?
C33A H33A . 0.9500 ?
C34A C35A . 1.339(7) ?
C34A H34A . 0.9500 ?
C35A C36A . 1.398(7) ?
C35A H35A . 0.9500 ?
C36A H36A . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 O2 . . . . -175.3(3) ?
C11 N1 C2 O2 . . . . 3.0(5) ?
C6 N1 C2 C3 . . . . 6.5(5) ?
C11 N1 C2 C3 . . . . -175.2(3) ?
O2 C2 C3 C4 . . . . 179.8(4) ?
N1 C2 C3 C4 . . . . -2.3(5) ?
O2 C2 C3 C31 . . . . 4.4(6) ?
N1 C2 C3 C31 . . . . -177.6(3) ?
C2 C3 C4 O4 . . . . -177.7(4) ?
C31 C3 C4 O4 . . . . -2.3(6) ?
C2 C3 C4 N5 . . . . -0.7(5) ?
C31 C3 C4 N5 . . . . 174.7(3) ?
O4 C4 N5 C6 . . . . 177.4(4) ?
C3 C4 N5 C6 . . . . -0.1(5) ?
O4 C4 N5 C10 . . . . 1.0(5) ?
C3 C4 N5 C10 . . . . -176.5(4) ?
C2 N1 C6 N5 . . . . -7.3(5) ?
C11 N1 C6 N5 . . . . 174.4(3) ?
C2 N1 C6 C7 . . . . 170.6(4) ?
C11 N1 C6 C7 . . . . -7.7(6) ?
C10 N5 C6 N1 . . . . -179.8(4) ?
C4 N5 C6 N1 . . . . 3.9(5) ?
C10 N5 C6 C7 . . . . 2.2(6) ?
C4 N5 C6 C7 . . . . -174.1(4) ?
N1 C6 C7 C8 . . . . -179.2(4) ?
N5 C6 C7 C8 . . . . -1.3(7) ?
C6 C7 C8 C9 . . . . -0.4(8) ?
C7 C8 C9 C10 . . . . 1.1(9) ?
C8 C9 C10 N5 . . . . -0.2(8) ?
C6 N5 C10 C9 . . . . -1.5(7) ?
C4 N5 C10 C9 . . . . 175.0(4) ?
C6 N1 C11 C13 . . . . 93.3(4) ?
C2 N1 C11 C13 . . . . -85.1(4) ?
C6 N1 C11 C12 . . . 2_666 -86.7(4) ?
C2 N1 C11 C12 . . . 2_666 94.9(4) ?
C12 C11 C13 C12 2_666 . . . 0.1(7) ?
N1 C11 C13 C12 . . . . -179.9(4) ?
C11 C12 C13 C11 2_666 . . . -0.1(7) ?
C4 C3 C31 C36 . . . . -134.5(4) ?
C2 C3 C31 C36 . . . . 41.0(5) ?
C4 C3 C31 C32 . . . . 43.4(5) ?
C2 C3 C31 C32 . . . . -141.1(4) ?
C36 C31 C32 C33 . . . . 0.3(6) ?
C3 C31 C32 C33 . . . . -177.7(4) ?
C31 C32 C33 C34 . . . . 2.0(6) ?
C32 C33 C34 C35 . . . . -2.4(7) ?
C33 C34 C35 C36 . . . . 0.5(8) ?
C32 C31 C36 C35 . . . . -2.2(6) ?
C3 C31 C36 C35 . . . . 175.8(4) ?
C34 C35 C36 C31 . . . . 1.9(8) ?
C6A N1A C2A O2A . . . . -179.5(3) ?
C11A N1A C2A O2A . . . . 2.5(4) ?
C6A N1A C2A C3A . . . . 1.9(5) ?
C11A N1A C2A C3A . . . . -176.1(3) ?
O2A C2A C3A C4A . . . . 173.9(4) ?
N1A C2A C3A C4A . . . . -7.6(5) ?
O2A C2A C3A C31A . . . . -6.8(6) ?
N1A C2A C3A C31A . . . . 171.6(3) ?
C2A C3A C4A O4A . . . . -174.4(4) ?
C31A C3A C4A O4A . . . . 6.4(6) ?
C2A C3A C4A N5A . . . . 6.0(5) ?
C31A C3A C4A N5A . . . . -173.3(3) ?
O4A C4A N5A C6A . . . . -178.3(4) ?
C3A C4A N5A C6A . . . . 1.4(5) ?
O4A C4A N5A C10A . . . . -1.7(5) ?
C3A C4A N5A C10A . . . . 177.9(3) ?
C10A N5A C6A N1A . . . . 176.9(3) ?
C4A N5A C6A N1A . . . . -6.7(5) ?
C10A N5A C6A C7A . . . . -2.6(5) ?
C4A N5A C6A C7A . . . . 173.8(3) ?
C2A N1A C6A N5A . . . . 5.0(5) ?
C11A N1A C6A N5A . . . . -177.0(3) ?
C2A N1A C6A C7A . . . . -175.5(3) ?
C11A N1A C6A C7A . . . . 2.4(5) ?
N5A C6A C7A C8A . . . . -0.2(5) ?
N1A C6A C7A C8A . . . . -179.7(3) ?
C6A C7A C8A C9A . . . . 1.9(5) ?
C7A C8A C9A C10A . . . . -0.8(6) ?
C8A C9A C10A N5A . . . . -2.1(6) ?
C6A N5A C10A C9A . . . . 3.8(6) ?
C4A N5A C10A C9A . . . . -172.8(4) ?
C6A N1A C11A C12A . . . . 103.1(4) ?
C2A N1A C11A C12A . . . . -78.8(4) ?
C6A N1A C11A C13A . . . 2_665 -79.1(4) ?
C2A N1A C11A C13A . . . 2_665 99.0(4) ?
C13A C11A C12A C13A 2_665 . . . -0.3(6) ?
N1A C11A C12A C13A . . . . 177.5(3) ?
C11A C12A C13A C11A . . . 2_665 0.3(6) ?
C4A C3A C31A C36A . . . . -149.8(4) ?
C2A C3A C31A C36A . . . . 30.9(6) ?
C4A C3A C31A C32A . . . . 34.4(5) ?
C2A C3A C31A C32A . . . . -144.9(4) ?
C36A C31A C32A C33A . . . . 1.1(6) ?
C3A C31A C32A C33A . . . . 177.3(4) ?
C31A C32A C33A C34A . . . . 0.7(7) ?
C32A C33A C34A C35A . . . . -1.8(8) ?
C33A C34A C35A C36A . . . . 1.2(8) ?
C34A C35A C36A C31A . . . . 0.7(8) ?
C32A C31A C36A C35A . . . . -1.8(6) ?
C3A C31A C36A C35A . . . . -177.7(4) ?
