#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/71/2017188.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_2017188
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 , 2C5 H9 N O , C3 H8 O'
_chemical_formula_moiety         'C34 H22 N4 O4 , 2C5 H9 N O , C3 H8 O'
_chemical_formula_sum            'C47 H48 N6 O7'
_chemical_formula_weight         808.91
_chemical_name_systematic
;
p-phenylenebis(2-oxo-3-phenyl-1,2-dihydropyrido[1,2-
a]pyrimidin-5-ium-4-olate)--N-methylpyrrolidone--propan-2-ol
(1/2/1)
;
_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                98.463(8)
_cell_angle_beta                 101.314(8)
_cell_angle_gamma                104.750(8)
_cell_formula_units_Z            1
_cell_length_a                   8.7737(10)
_cell_length_b                   10.4982(11)
_cell_length_c                   11.7877(12)
_cell_measurement_reflns_used    21638
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.7
_cell_volume                     1007.1(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.988
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19547
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4103
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0569
_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)+(0.1110P)²+0.3234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                3305
_reflns_number_total             4103
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ln3130.cif
_cod_data_source_block           Ia
_cod_original_cell_volume        1007.07(19)
_cod_database_code               2017188
_cod_database_fobs_code          2017188
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 0.55844(17) 0.74906(13) 0.44080(13) 0.0262(3) Uani d . 1 . .
C C2 0.4219(2) 0.64036(16) 0.37141(16) 0.0274(4) Uani d . 1 . .
O O2 0.29201(16) 0.66674(13) 0.34789(14) 0.0408(4) Uani d . 1 . .
C C3 0.4507(2) 0.51325(16) 0.33708(15) 0.0256(4) Uani d . 1 . .
C C4 0.6071(2) 0.49768(16) 0.36619(15) 0.0272(4) Uani d . 1 . .
O O4 0.65244(16) 0.39656(12) 0.34775(14) 0.0392(4) Uani d . 1 . .
N N5 0.74065(17) 0.62329(13) 0.42715(13) 0.0253(3) Uani d . 1 . .
C C6 0.7133(2) 0.74179(16) 0.46615(15) 0.0252(4) Uani d . 1 . .
C C7 0.8456(2) 0.85140(17) 0.53172(17) 0.0312(4) Uani d . 1 . .
H H7 0.8275 0.9332 0.5637 0.037 Uiso calc R 1 . .
C C8 1.0004(2) 0.84065(19) 0.54965(18) 0.0350(4) Uani d . 1 . .
H H8 1.0895 0.9143 0.5952 0.042 Uiso calc R 1 . .
C C9 1.0273(2) 0.71982(19) 0.50034(19) 0.0356(4) Uani d . 1 . .
H H9 1.1345 0.7128 0.5079 0.043 Uiso calc R 1 . .
C C10 0.8970(2) 0.61409(18) 0.44203(17) 0.0315(4) Uani d . 1 . .
H H10 0.9138 0.5315 0.4106 0.038 Uiso calc R 1 . .
C C11 0.52830(19) 0.87812(16) 0.47173(16) 0.0257(4) Uani d . 1 . .
C C12 0.4773(2) 0.90745(16) 0.57391(16) 0.0285(4) Uani d . 1 . .
H H12 0.4622 0.8442 0.6236 0.034 Uiso calc R 1 . .
C C13 0.4485(2) 1.03164(17) 0.60257(16) 0.0285(4) Uani d . 1 . .
H H13 0.4135 1.0540 0.6722 0.034 Uiso calc R 1 . .
C C31 0.3120(2) 0.39662(16) 0.26643(15) 0.0276(4) Uani d . 1 . .
C C32 0.1515(2) 0.38518(18) 0.27442(17) 0.0328(4) Uani d . 1 . .
H H32 0.1305 0.4533 0.3263 0.039 Uiso calc R 1 . .
C C33 0.0231(2) 0.2760(2) 0.20777(19) 0.0397(5) Uani d . 1 . .
H H33 -0.0844 0.2702 0.2148 0.048 Uiso calc R 1 . .
C C34 0.0504(3) 0.17544(19) 0.13120(19) 0.0436(5) Uani d . 1 . .
H H34 -0.0375 0.1006 0.0861 0.052 Uiso calc R 1 . .
C C35 0.2072(3) 0.1853(2) 0.1212(2) 0.0454(5) Uani d . 1 . .
H H35 0.2265 0.1173 0.0681 0.055 Uiso calc R 1 . .
C C36 0.3371(3) 0.29388(18) 0.18798(18) 0.0364(4) Uani d . 1 . .
H H36 0.4441 0.2985 0.1804 0.044 Uiso calc R 1 . .
N N41 0.9436(3) 0.7366(2) 0.1713(2) 0.0613(6) Uani d . 1 . .
C C41 1.0889(4) 0.8517(3) 0.2230(3) 0.0619(7) Uani d . 1 . .
H H41A 1.0565 0.9338 0.2398 0.093 Uiso calc R 1 . .
H H41B 1.1584 0.8615 0.1671 0.093 Uiso calc R 1 . .
H H41C 1.1491 0.8365 0.2966 0.093 Uiso calc R 1 . .
C C42 0.8000(5) 0.7416(4) 0.1798(3) 0.0768(10) Uani d . 1 . .
O O42 0.7721(4) 0.8386(3) 0.2386(2) 0.0939(9) Uani d . 1 . .
C C43 0.6787(4) 0.6104(4) 0.1064(3) 0.0710(8) Uani d . 1 . .
H H43A 0.6001 0.5714 0.1509 0.085 Uiso calc R 1 . .
H H43B 0.6182 0.6252 0.0317 0.085 Uiso calc R 1 . .
C C44 0.7815(5) 0.5195(4) 0.0821(4) 0.0870(10) Uani d . 1 . .
H H44A 0.7411 0.4657 0.0002 0.104 Uiso calc R 1 . .
H H44B 0.7817 0.4576 0.1378 0.104 Uiso calc R 1 . .
C C45 0.9556(4) 0.6180(3) 0.1003(2) 0.0575(6) Uani d . 1 . .
H H45A 1.0404 0.5833 0.1425 0.069 Uiso calc R 1 . .
H H45B 0.9786 0.6349 0.0241 0.069 Uiso calc R 1 . .
C C51 0.4168(8) 0.8510(8) 0.0339(8) 0.080(2) Uani d PD 0.50 A -1
H H51A 0.4204 0.8097 0.1033 0.120 Uiso calc PR 0.50 A -1
H H51B 0.4618 0.8039 -0.0233 0.120 Uiso calc PR 0.50 A -1
H H51C 0.3040 0.8445 -0.0027 0.120 Uiso calc PR 0.50 A -1
C C52 0.5135(14) 0.9936(11) 0.0704(10) 0.077(2) Uani d PD 0.50 A -1
H H52A 0.4716 1.0404 0.1323 0.092 Uiso calc PR 0.50 A -1
O O52 0.6812(5) 1.0130(5) 0.1134(5) 0.0825(13) Uani d PD 0.50 A -1
H H52 0.6984 0.9380 0.1142 0.099 Uiso calc PR 0.50 A -1
C C53 0.498(3) 1.055(3) -0.0312(16) 0.209(15) Uani d PD 0.50 A -1
H H53A 0.5623 1.1501 -0.0080 0.313 Uiso calc PR 0.50 A -1
H H53B 0.3835 1.0484 -0.0623 0.313 Uiso calc PR 0.50 A -1
H H53C 0.5377 1.0085 -0.0923 0.313 Uiso calc PR 0.50 A -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 . . 123.90(14) ?
C6 N1 C11 . . 119.28(13) ?
C2 N1 C11 . . 116.34(13) ?
O2 C2 N1 . . 115.85(15) ?
O2 C2 C3 . . 127.11(16) ?
N1 C2 C3 . . 117.04(15) ?
C4 C3 C2 . . 121.45(15) ?
C4 C3 C31 . . 119.53(14) ?
C2 C3 C31 . . 119.00(15) ?
O4 C4 C3 . . 130.07(16) ?
O4 C4 N5 . . 114.36(15) ?
C3 C4 N5 . . 115.56(14) ?
C6 N5 C10 . . 120.50(15) ?
C6 N5 C4 . . 123.06(14) ?
C10 N5 C4 . . 116.44(14) ?
N1 C6 N5 . . 118.40(15) ?
N1 C6 C7 . . 122.63(15) ?
N5 C6 C7 . . 118.97(15) ?
C8 C7 C6 . . 120.20(17) ?
C8 C7 H7 . . 119.9 ?
C6 C7 H7 . . 119.9 ?
C7 C8 C9 . . 119.82(17) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
C10 C9 C8 . . 118.58(17) ?
C10 C9 H9 . . 120.7 ?
C8 C9 H9 . . 120.7 ?
C9 C10 N5 . . 121.63(16) ?
C9 C10 H10 . . 119.2 ?
N5 C10 H10 . . 119.2 ?
C12 C11 C13 . 2_676 121.92(15) ?
C12 C11 N1 . . 119.37(15) ?
C13 C11 N1 2_676 . 118.71(15) ?
C11 C12 C13 . . 118.83(16) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C11 C13 C12 2_676 . 119.25(16) ?
C11 C13 H13 2_676 . 120.4 ?
C12 C13 H13 . . 120.4 ?
C32 C31 C36 . . 117.41(16) ?
C32 C31 C3 . . 121.75(16) ?
C36 C31 C3 . . 120.84(16) ?
C33 C32 C31 . . 121.17(18) ?
C33 C32 H32 . . 119.4 ?
C31 C32 H32 . . 119.4 ?
C34 C33 C32 . . 120.57(19) ?
C34 C33 H33 . . 119.7 ?
C32 C33 H33 . . 119.7 ?
C35 C34 C33 . . 119.21(17) ?
C35 C34 H34 . . 120.4 ?
C33 C34 H34 . . 120.4 ?
C34 C35 C36 . . 120.80(19) ?
C34 C35 H35 . . 119.6 ?
C36 C35 H35 . . 119.6 ?
C35 C36 C31 . . 120.84(19) ?
C35 C36 H36 . . 119.6 ?
C31 C36 H36 . . 119.6 ?
C42 N41 C45 . . 117.8(3) ?
C42 N41 C41 . . 122.0(3) ?
C45 N41 C41 . . 120.0(2) ?
N41 C41 H41A . . 109.5 ?
N41 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
N41 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
O42 C42 N41 . . 124.5(4) ?
O42 C42 C43 . . 128.2(3) ?
N41 C42 C43 . . 107.3(3) ?
C44 C43 C42 . . 104.5(3) ?
C44 C43 H43A . . 110.9 ?
C42 C43 H43A . . 110.9 ?
C44 C43 H43B . . 110.9 ?
C42 C43 H43B . . 110.9 ?
H43A C43 H43B . . 108.9 ?
C43 C44 C45 . . 104.4(3) ?
C43 C44 H44A . . 110.9 ?
C45 C44 H44A . . 110.9 ?
C43 C44 H44B . . 110.9 ?
C45 C44 H44B . . 110.9 ?
H44A C44 H44B . . 108.9 ?
N41 C45 C44 . . 101.2(2) ?
N41 C45 H45A . . 111.5 ?
C44 C45 H45A . . 111.5 ?
N41 C45 H45B . . 111.5 ?
C44 C45 H45B . . 111.5 ?
H45A C45 H45B . . 109.3 ?
C52 C51 H51A . . 109.5 ?
C52 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C52 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
O52 C52 C53 . . 106.1(7) ?
O52 C52 C51 . . 113.6(7) ?
C53 C52 C51 . . 108.7(14) ?
O52 C52 H52A . . 109.4 ?
C53 C52 H52A . . 109.4 ?
C51 C52 H52A . . 109.4 ?
C52 O52 H52 . . 109.5 ?
C52 C53 H53A . . 109.5 ?
C52 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C52 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
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 . 1.357(2) ?
N1 C2 . 1.432(2) ?
N1 C11 . 1.454(2) ?
C2 O2 . 1.230(2) ?
C2 C3 . 1.436(2) ?
C3 C4 . 1.404(2) ?
C3 C31 . 1.489(2) ?
C4 O4 . 1.230(2) ?
C4 N5 . 1.494(2) ?
N5 C6 . 1.358(2) ?
N5 C10 . 1.379(2) ?
C6 C7 . 1.405(2) ?
C7 C8 . 1.370(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.411(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.354(3) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.385(3) ?
C11 C13 2_676 1.386(3) ?
C12 C13 . 1.396(2) ?
C12 H12 . 0.9500 ?
C13 C11 2_676 1.386(3) ?
C13 H13 . 0.9500 ?
C31 C32 . 1.405(3) ?
C31 C36 . 1.405(3) ?
C32 C33 . 1.390(3) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.385(3) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.383(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.393(3) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
N41 C42 . 1.297(4) ?
N41 C45 . 1.433(3) ?
N41 C41 . 1.467(4) ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 O42 . 1.250(4) ?
C42 C43 . 1.524(5) ?
C43 C44 . 1.505(5) ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
C44 C45 . 1.565(5) ?
C44 H44A . 0.9900 ?
C44 H44B . 0.9900 ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C51 C52 . 1.472(15) ?
C51 H51A . 0.9800 ?
C51 H51B . 0.9800 ?
C51 H51C . 0.9800 ?
C52 O52 . 1.410(12) ?
C52 C53 . 1.440(12) ?
C52 H52A . 1.0000 ?
O52 H52 . 0.8400 ?
C53 H53A . 0.9800 ?
C53 H53B . 0.9800 ?
C53 H53C . 0.9800 ?
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
O52 H52 O42 . 0.84 2.02 2.691(5) 136.5
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 . . . . -173.91(17) ?
C11 N1 C2 O2 . . . . -1.9(2) ?
C6 N1 C2 C3 . . . . 6.2(2) ?
C11 N1 C2 C3 . . . . 178.17(15) ?
O2 C2 C3 C4 . . . . 177.59(18) ?
N1 C2 C3 C4 . . . . -2.5(2) ?
O2 C2 C3 C31 . . . . -0.8(3) ?
N1 C2 C3 C31 . . . . 179.06(14) ?
C2 C3 C4 O4 . . . . 177.25(18) ?
C31 C3 C4 O4 . . . . -4.3(3) ?
C2 C3 C4 N5 . . . . -4.0(2) ?
C31 C3 C4 N5 . . . . 174.41(14) ?
O4 C4 N5 C6 . . . . -172.88(16) ?
C3 C4 N5 C6 . . . . 8.2(2) ?
O4 C4 N5 C10 . . . . 7.5(2) ?
C3 C4 N5 C10 . . . . -171.44(15) ?
C2 N1 C6 N5 . . . . -2.4(3) ?
C11 N1 C6 N5 . . . . -174.14(15) ?
C2 N1 C6 C7 . . . . 178.16(16) ?
C11 N1 C6 C7 . . . . 6.4(3) ?
C10 N5 C6 N1 . . . . 174.54(16) ?
C4 N5 C6 N1 . . . . -5.1(2) ?
C10 N5 C6 C7 . . . . -6.0(2) ?
C4 N5 C6 C7 . . . . 174.42(15) ?
N1 C6 C7 C8 . . . . -176.68(17) ?
N5 C6 C7 C8 . . . . 3.9(3) ?
C6 C7 C8 C9 . . . . 1.1(3) ?
C7 C8 C9 C10 . . . . -3.9(3) ?
C8 C9 C10 N5 . . . . 1.9(3) ?
C6 N5 C10 C9 . . . . 3.2(3) ?
C4 N5 C10 C9 . . . . -177.21(16) ?
C6 N1 C11 C12 . . . . -99.30(19) ?
C2 N1 C11 C12 . . . . 88.33(19) ?
C6 N1 C11 C13 . . . 2_676 80.8(2) ?
C2 N1 C11 C13 . . . 2_676 -91.59(19) ?
C13 C11 C12 C13 2_676 . . . 0.0(3) ?
N1 C11 C12 C13 . . . . -179.90(15) ?
C11 C12 C13 C11 . . . 2_676 0.0(3) ?
C4 C3 C31 C32 . . . . 153.47(17) ?
C2 C3 C31 C32 . . . . -28.1(2) ?
C4 C3 C31 C36 . . . . -27.1(2) ?
C2 C3 C31 C36 . . . . 151.36(17) ?
C36 C31 C32 C33 . . . . 0.4(3) ?
C3 C31 C32 C33 . . . . 179.84(16) ?
C31 C32 C33 C34 . . . . -0.2(3) ?
C32 C33 C34 C35 . . . . -0.4(3) ?
C33 C34 C35 C36 . . . . 0.8(3) ?
C34 C35 C36 C31 . . . . -0.6(3) ?
C32 C31 C36 C35 . . . . 0.0(3) ?
C3 C31 C36 C35 . . . . -179.48(18) ?
C45 N41 C42 O42 . . . . 180.0(3) ?
C41 N41 C42 O42 . . . . -5.3(4) ?
C45 N41 C42 C43 . . . . -0.1(3) ?
C41 N41 C42 C43 . . . . 174.7(2) ?
O42 C42 C43 C44 . . . . -166.1(3) ?
N41 C42 C43 C44 . . . . 14.0(3) ?
C42 C43 C44 C45 . . . . -20.9(3) ?
C42 N41 C45 C44 . . . . -13.1(3) ?
C41 N41 C45 C44 . . . . 172.0(2) ?
C43 C44 C45 N41 . . . . 20.3(3) ?
