#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/71/2017189.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_2017189
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 , 3C5 H9 N O'
_chemical_formula_moiety         'C34 H22 N4 O4, 3(C5 H9 N O)'
_chemical_formula_sum            'C49 H49 N7 O7'
_chemical_formula_weight         847.95
_chemical_name_systematic
;
p-phenylenebis(2-oxo-3-phenyl-1,2-dihydropyrido[1,2-
a]pyrimidin-5-ium-4-olate)--N-methylpyrrolidone (1/3)
;
_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                99.212(7)
_cell_angle_beta                 99.567(7)
_cell_angle_gamma                105.102(7)
_cell_formula_units_Z            1
_cell_length_a                   8.8137(8)
_cell_length_b                   10.1565(9)
_cell_length_c                   12.7300(11)
_cell_measurement_reflns_used    14799
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.7
_cell_volume                     1059.84(17)
_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 0.995
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15396
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.896
_refine_diff_density_min         -1.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0799
_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)+(0.0957P)²+0.9685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                3513
_reflns_number_total             4290
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ln3130.cif
_cod_data_source_block           Ib
_cod_original_cell_volume        1059.84(16)
_cod_database_code               2017189
_cod_database_fobs_code          2017189
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 0.4405(2) 0.26030(19) 0.55528(17) 0.0242(4) Uani d . 1 . .
C C2 0.5747(3) 0.3720(2) 0.6210(2) 0.0265(5) Uani d . 1 . .
O O2 0.7048(2) 0.3471(2) 0.63636(19) 0.0446(6) Uani d . 1 . .
C C3 0.5429(3) 0.5000(2) 0.66306(19) 0.0237(5) Uani d . 1 . .
C C4 0.3872(3) 0.5144(2) 0.6418(2) 0.0249(5) Uani d . 1 . .
O O4 0.3401(2) 0.61624(17) 0.66966(17) 0.0354(5) Uani d . 1 . .
N N5 0.2570(2) 0.38703(19) 0.57638(17) 0.0234(4) Uani d . 1 . .
C C6 0.2858(3) 0.2665(2) 0.5333(2) 0.0232(5) Uani d . 1 . .
C C7 0.1571(3) 0.1546(2) 0.4680(2) 0.0295(5) Uani d . 1 . .
H H7 0.1771 0.0720 0.4346 0.035 Uiso calc R 1 . .
C C8 0.0032(3) 0.1644(3) 0.4526(2) 0.0339(6) Uani d . 1 . .
H H8 -0.0834 0.0894 0.4076 0.041 Uiso calc R 1 . .
C C9 -0.0260(3) 0.2863(3) 0.5039(3) 0.0366(6) Uani d . 1 . .
H H9 -0.1327 0.2926 0.4971 0.044 Uiso calc R 1 . .
C C10 0.1013(3) 0.3949(3) 0.5634(2) 0.0303(6) Uani d . 1 . .
H H10 0.0825 0.4781 0.5967 0.036 Uiso calc R 1 . .
C C11 0.4702(3) 0.1259(2) 0.5251(2) 0.0235(5) Uani d . 1 . .
C C12 0.5351(3) 0.0990(2) 0.4350(2) 0.0260(5) Uani d . 1 . .
H H12 0.5584 0.1661 0.3913 0.031 Uiso calc R 1 . .
C C13 0.5654(3) -0.0295(2) 0.4099(2) 0.0263(5) Uani d . 1 . .
H H13 0.6102 -0.0507 0.3487 0.032 Uiso calc R 1 . .
C C31 0.6781(3) 0.6165(2) 0.7364(2) 0.0271(5) Uani d . 1 . .
C C32 0.8374(3) 0.6368(3) 0.7251(2) 0.0369(6) Uani d . 1 . .
H H32 0.8596 0.5779 0.6675 0.044 Uiso calc R 1 . .
C C33 0.9645(3) 0.7421(3) 0.7970(3) 0.0475(8) Uani d . 1 . .
H H33 1.0717 0.7535 0.7881 0.057 Uiso calc R 1 . .
C C34 0.9348(4) 0.8297(3) 0.8811(3) 0.0501(8) Uani d . 1 . .
H H34 1.0211 0.9010 0.9301 0.060 Uiso calc R 1 . .
C C35 0.7779(4) 0.8121(3) 0.8931(3) 0.0492(8) Uani d . 1 . .
H H35 0.7566 0.8722 0.9505 0.059 Uiso calc R 1 . .
C C36 0.6508(3) 0.7070(3) 0.8219(2) 0.0380(6) Uani d . 1 . .
H H36 0.5440 0.6966 0.8313 0.046 Uiso calc R 1 . .
N N41 -0.0022(13) 0.2372(9) 0.8047(6) 0.167(4) Uani d P 0.50 A 1
C C41" -0.0022(13) 0.2372(9) 0.8047(6) 0.167(4) Uani d P 0.50 A 2
H H41G -0.0502 0.1586 0.8344 0.200 Uiso d PR 0.50 A 2
H H41H -0.0680 0.2354 0.7365 0.200 Uiso d PR 0.50 A 2
C C41 -0.1115(13) 0.1371(9) 0.7618(9) 0.085(4) Uani d P 0.50 A 1
H H41A -0.0719 0.0735 0.7148 0.127 Uiso d PR 0.50 A 1
H H41B -0.1519 0.0915 0.8181 0.127 Uiso d PR 0.50 A 1
H H41C -0.1986 0.1610 0.7179 0.127 Uiso d PR 0.50 A 1
C C42 0.1350(6) 0.2248(5) 0.7862(4) 0.0705(12) Uani d . 1 . .
O O42 0.1821(3) 0.1443(3) 0.7287(2) 0.0644(7) Uani d . 1 A .
C C43 0.2518(9) 0.3502(8) 0.8621(4) 0.118(2) Uani d P 0.50 A 1
H H43A 0.3205 0.4042 0.8203 0.142 Uiso d PR 0.50 A 1
H H43B 0.3223 0.3196 0.9161 0.142 Uiso d PR 0.50 A 1
N N43 0.2518(9) 0.3502(8) 0.8621(4) 0.118(2) Uani d P 0.50 A 2
C C41' 0.4066(11) 0.3595(9) 0.8789(7) 0.075(3) Uani d P 0.50 A 2
H H41D 0.4684 0.4471 0.9304 0.112 Uiso d PR 0.50 A 2
H H41E 0.4243 0.2805 0.9092 0.112 Uiso d PR 0.50 A 2
H H41F 0.4417 0.3577 0.8097 0.112 Uiso d PR 0.50 A 2
C C44 0.1726(11) 0.4372(10) 0.9177(6) 0.141(3) Uani d . 1 . .
H H44A 0.1995 0.5305 0.8986 0.170 Uiso d R 1 A .
H H44B 0.2084 0.4498 0.9976 0.170 Uiso d R 1 . .
C C45 -0.0004(8) 0.3647(6) 0.8815(4) 0.0900(16) Uani d . 1 A .
H H45A -0.0491 0.3407 0.9433 0.108 Uiso d R 1 . .
H H45B -0.0582 0.4218 0.8445 0.108 Uiso d R 1 . .
N N51 0.4449(4) 0.9521(5) 0.9636(3) 0.0671(10) Uani d P 0.50 . .
C C52 0.4449(4) 0.9521(5) 0.9636(3) 0.0671(10) Uani d P 0.50 . .
C C51 0.3660(6) 0.8360(5) 0.9988(4) 0.0997(14) Uani d PD 0.50 . .
H H51A 0.2868 0.7734 0.9354 0.149 Uiso d PR 0.50 . .
H H51B 0.4422 0.7882 1.0269 0.149 Uiso d PR 0.50 . .
H H51C 0.3105 0.8625 1.0557 0.149 Uiso d PR 0.50 . .
O O52 0.3660(6) 0.8360(5) 0.9988(4) 0.0997(14) Uani d P 0.50 . .
C C55 0.4162(4) 0.9703(4) 0.8517(3) 0.0587(9) Uani d D 1 . .
H H55A 0.3115 0.9881 0.8298 0.070 Uiso d R 1 . .
H H55B 0.4222 0.8888 0.8000 0.070 Uiso d R 1 . .
C C54 0.5553(9) 1.1015(7) 0.8832(5) 0.092(3) Uani d PD 0.50 . .
H H54A 0.5189 1.1711 0.8477 0.110 Uiso d PR 0.50 . .
H H54B 0.6376 1.0754 0.8472 0.110 Uiso d PR 0.50 . .
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 . . 124.38(19) ?
C6 N1 C11 . . 118.70(18) ?
C2 N1 C11 . . 116.23(17) ?
O2 C2 N1 . . 116.1(2) ?
O2 C2 C3 . . 126.9(2) ?
N1 C2 C3 . . 116.99(19) ?
C4 C3 C2 . . 121.6(2) ?
C4 C3 C31 . . 119.7(2) ?
C2 C3 C31 . . 118.6(2) ?
O4 C4 C3 . . 129.8(2) ?
O4 C4 N5 . . 114.5(2) ?
C3 C4 N5 . . 115.73(19) ?
C6 N5 C10 . . 120.07(19) ?
C6 N5 C4 . . 123.32(18) ?
C10 N5 C4 . . 116.58(19) ?
N5 C6 N1 . . 117.89(19) ?
N5 C6 C7 . . 119.4(2) ?
N1 C6 C7 . . 122.7(2) ?
C8 C7 C6 . . 120.1(2) ?
C8 C7 H7 . . 119.9 ?
C6 C7 H7 . . 119.9 ?
C7 C8 C9 . . 119.7(2) ?
C7 C8 H8 . . 120.2 ?
C9 C8 H8 . . 120.2 ?
C10 C9 C8 . . 118.9(2) ?
C10 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
C9 C10 N5 . . 121.6(2) ?
C9 C10 H10 . . 119.2 ?
N5 C10 H10 . . 119.2 ?
C12 C11 C13 . 2_656 122.0(2) ?
C12 C11 N1 . . 119.8(2) ?
C13 C11 N1 2_656 . 118.2(2) ?
C11 C12 C13 . . 118.3(2) ?
C11 C12 H12 . . 120.8 ?
C13 C12 H12 . . 120.8 ?
C11 C13 C12 2_656 . 119.7(2) ?
C11 C13 H13 2_656 . 120.2 ?
C12 C13 H13 . . 120.2 ?
C32 C31 C36 . . 117.3(2) ?
C32 C31 C3 . . 121.5(2) ?
C36 C31 C3 . . 121.1(2) ?
C33 C32 C31 . . 121.3(3) ?
C33 C32 H32 . . 119.3 ?
C31 C32 H32 . . 119.3 ?
C34 C33 C32 . . 120.3(3) ?
C34 C33 H33 . . 119.8 ?
C32 C33 H33 . . 119.8 ?
C33 C34 C35 . . 119.3(3) ?
C33 C34 H34 . . 120.4 ?
C35 C34 H34 . . 120.4 ?
C34 C35 C36 . . 120.6(3) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C35 C36 C31 . . 121.1(3) ?
C35 C36 H36 . . 119.4 ?
C31 C36 H36 . . 119.4 ?
C41 N41 C42 . . 112.8(8) ?
C41 N41 C45 . . 129.0(9) ?
C42 N41 C45 . . 118.0(9) ?
C41 N41 H41G . . 51.3 ?
C42 N41 H41G . . 107.4 ?
C45 N41 H41G . . 106.7 ?
C41 N41 H41H . . 60.4 ?
C42 N41 H41H . . 107.4 ?
C45 N41 H41H . . 106.6 ?
H41G N41 H41H . . 110.7 ?
N41 C41 H41G . . 52.5 ?
N41 C41 H41H . . 49.5 ?
H41G C41 H41H . . 101.2 ?
N41 C41 H41A . . 108.1 ?
H41G C41 H41A . . 110.0 ?
H41H C41 H41A . . 102.1 ?
N41 C41 H41B . . 108.7 ?
H41G C41 H41B . . 58.4 ?
H41H C41 H41B . . 146.7 ?
H41A C41 H41B . . 109.5 ?
N41 C41 H41C . . 111.6 ?
H41G C41 H41C . . 140.5 ?
H41H C41 H41C . . 68.0 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
O42 C42 N41 . . 137.8(7) ?
O42 C42 C43 . . 120.2(5) ?
N41 C42 C43 . . 102.0(6) ?
C44 C43 C42 . . 111.9(6) ?
C44 C43 H43A . . 109.5 ?
C42 C43 H43A . . 108.9 ?
C44 C43 H43B . . 109.7 ?
C42 C43 H43B . . 108.9 ?
H43A C43 H43B . . 107.9 ?
H43A C41' H43B . . 93.9 ?
H43A C41' H41D . . 98.7 ?
H43B C41' H41D . . 102.8 ?
H43A C41' H41E . . 148.7 ?
H43B C41' H41E . . 67.2 ?
H41D C41' H41E . . 109.5 ?
H43A C41' H41F . . 72.0 ?
H43B C41' H41F . . 146.3 ?
H41D C41' H41F . . 109.5 ?
H41E C41' H41F . . 109.5 ?
C43 C44 C45 . . 106.0(7) ?
C43 C44 H44A . . 110.1 ?
C45 C44 H44A . . 111.2 ?
C43 C44 H44B . . 110.0 ?
C45 C44 H44B . . 111.0 ?
H44A C44 H44B . . 108.6 ?
C44 C45 N41 . . 101.9(6) ?
C44 C45 H45A . . 111.6 ?
N41 C45 H45A . . 111.3 ?
C44 C45 H45B . . 111.3 ?
N41 C45 H45B . . 111.6 ?
H45A C45 H45B . . 109.0 ?
C52 N51 C51 2_677 . 116.2(5) ?
N51 N51 C51 2_677 . 116.2(5) ?
C52 N51 C55 2_677 . 118.8(5) ?
N51 N51 C55 2_677 . 118.8(5) ?
C51 N51 C55 . . 124.9(4) ?
N51 C51 C54 . 2_677 93.6(4) ?
N51 C51 H51A . . 106.9 ?
C54 C51 H51A 2_677 . 158.3 ?
N51 C51 H51B . . 110.6 ?
C54 C51 H51B 2_677 . 68.4 ?
H51A C51 H51B . . 109.5 ?
N51 C51 H51C . . 110.9 ?
C54 C51 H51C 2_677 . 54.7 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
N51 C55 C54 . . 89.8(4) ?
N51 C55 H55A . . 112.0 ?
C54 C55 H55A . . 112.7 ?
N51 C55 H55B . . 111.6 ?
C54 C55 H55B . . 119.5 ?
H55A C55 H55B . . 109.9 ?
C55 C54 O52 . 2_677 120.4(5) ?
C55 C54 C51 . 2_677 120.4(5) ?
C55 C54 H54A . . 106.3 ?
O52 C54 H54A 2_677 . 110.4 ?
C51 C54 H54A 2_677 . 110.4 ?
C55 C54 H54B . . 103.4 ?
O52 C54 H54B 2_677 . 107.3 ?
C51 C54 H54B 2_677 . 107.3 ?
H54A C54 H54B . . 108.2 ?
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 . 1.366(3) ?
N1 C2 . 1.433(3) ?
N1 C11 . 1.460(3) ?
C2 O2 . 1.229(3) ?
C2 C3 . 1.440(3) ?
C3 C4 . 1.405(3) ?
C3 C31 . 1.494(3) ?
C4 O4 . 1.234(3) ?
C4 N5 . 1.500(3) ?
N5 C6 . 1.363(3) ?
N5 C10 . 1.379(3) ?
C6 C7 . 1.407(3) ?
C7 C8 . 1.370(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.411(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.362(4) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.384(3) ?
C11 C13 2_656 1.388(3) ?
C12 C13 . 1.397(3) ?
C12 H12 . 0.9500 ?
C13 C11 2_656 1.388(3) ?
C13 H13 . 0.9500 ?
C31 C32 . 1.400(4) ?
C31 C36 . 1.403(4) ?
C32 C33 . 1.399(4) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.384(5) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.385(5) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.395(4) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
N41 C41 . 1.181(13) ?
N41 C42 . 1.303(8) ?
N41 C45 . 1.487(9) ?
N41 H41G . 0.9649 ?
N41 H41H . 0.9554 ?
C41 H41G . 0.9486 ?
C41 H41H . 1.0920 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 O42 . 1.209(5) ?
C42 C43 . 1.486(9) ?
C43 C44 . 1.433(8) ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
C41' H43A . 1.1992 ?
C41' H43B . 0.9804 ?
C41' H41D . 0.9800 ?
C41' H41E . 0.9799 ?
C41' H41F . 0.9800 ?
C44 C45 . 1.467(10) ?
C44 H44A . 0.9941 ?
C44 H44B . 0.9905 ?
C45 H45A . 0.9909 ?
C45 H45B . 0.9895 ?
N51 C52 2_677 1.292(8) ?
N51 N51 2_677 1.292(8) ?
N51 C51 . 1.386(6) ?
N51 C55 . 1.454(5) ?
C51 C54 2_677 1.5028(11) ?
C51 H51A . 0.9800 ?
C51 H51B . 0.9800 ?
C51 H51C . 0.9800 ?
C55 C54 . 1.5009(11) ?
C55 H55A . 0.9900 ?
C55 H55B . 0.9900 ?
C54 O52 2_677 1.5028(10) ?
C54 C51 2_677 1.5028(10) ?
C54 H54A . 0.9900 ?
C54 H54B . 0.9900 ?
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 . . . . 177.1(2) ?
C11 N1 C2 O2 . . . . 6.8(3) ?
C6 N1 C2 C3 . . . . -2.0(4) ?
C11 N1 C2 C3 . . . . -172.3(2) ?
O2 C2 C3 C4 . . . . -178.4(3) ?
N1 C2 C3 C4 . . . . 0.7(4) ?
O2 C2 C3 C31 . . . . -2.0(4) ?
N1 C2 C3 C31 . . . . 177.0(2) ?
C2 C3 C4 O4 . . . . -178.7(3) ?
C31 C3 C4 O4 . . . . 5.0(4) ?
C2 C3 C4 N5 . . . . 2.1(3) ?
C31 C3 C4 N5 . . . . -174.2(2) ?
O4 C4 N5 C6 . . . . 176.5(2) ?
C3 C4 N5 C6 . . . . -4.2(3) ?
O4 C4 N5 C10 . . . . -5.3(3) ?
C3 C4 N5 C10 . . . . 174.1(2) ?
C10 N5 C6 N1 . . . . -175.1(2) ?
C4 N5 C6 N1 . . . . 3.1(3) ?
C10 N5 C6 C7 . . . . 5.2(4) ?
C4 N5 C6 C7 . . . . -176.6(2) ?
C2 N1 C6 N5 . . . . 0.1(4) ?
C11 N1 C6 N5 . . . . 170.2(2) ?
C2 N1 C6 C7 . . . . 179.8(2) ?
C11 N1 C6 C7 . . . . -10.1(4) ?
N5 C6 C7 C8 . . . . -3.3(4) ?
N1 C6 C7 C8 . . . . 177.1(2) ?
C6 C7 C8 C9 . . . . -1.0(4) ?
C7 C8 C9 C10 . . . . 3.3(4) ?
C8 C9 C10 N5 . . . . -1.4(4) ?
C6 N5 C10 C9 . . . . -2.9(4) ?
C4 N5 C10 C9 . . . . 178.8(2) ?
C6 N1 C11 C12 . . . . 104.7(3) ?
C2 N1 C11 C12 . . . . -84.5(3) ?
C6 N1 C11 C13 . . . 2_656 -76.5(3) ?
C2 N1 C11 C13 . . . 2_656 94.4(3) ?
C13 C11 C12 C13 2_656 . . . -0.2(4) ?
N1 C11 C12 C13 . . . . 178.6(2) ?
C11 C12 C13 C11 . . . 2_656 0.2(4) ?
C4 C3 C31 C32 . . . . -152.0(2) ?
C2 C3 C31 C32 . . . . 31.6(4) ?
C4 C3 C31 C36 . . . . 30.2(4) ?
C2 C3 C31 C36 . . . . -146.2(3) ?
C36 C31 C32 C33 . . . . 0.8(4) ?
C3 C31 C32 C33 . . . . -177.1(3) ?
C31 C32 C33 C34 . . . . -0.4(5) ?
C32 C33 C34 C35 . . . . -0.1(5) ?
C33 C34 C35 C36 . . . . 0.3(5) ?
C34 C35 C36 C31 . . . . 0.0(5) ?
C32 C31 C36 C35 . . . . -0.6(4) ?
C3 C31 C36 C35 . . . . 177.3(3) ?
C41 N41 C42 O42 . . . . 8.8(11) ?
C45 N41 C42 O42 . . . . -176.1(5) ?
C41 N41 C42 C43 . . . . -170.9(8) ?
C45 N41 C42 C43 . . . . 4.2(6) ?
O42 C42 C43 C44 . . . . 176.1(5) ?
N41 C42 C43 C44 . . . . -4.1(6) ?
C42 C43 C44 C45 . . . . 2.6(7) ?
C43 C44 C45 N41 . . . . -0.2(7) ?
C41 N41 C45 C44 . . . . 171.4(10) ?
C42 N41 C45 C44 . . . . -2.8(7) ?
C52 N51 C51 C54 2_677 . . 2_677 7.2(7) ?
N51 N51 C51 C54 2_677 . . 2_677 7.2(7) ?
C55 N51 C51 C54 . . . 2_677 -175.0(5) ?
C52 N51 C55 C54 2_677 . . . 4.5(6) ?
N51 N51 C55 C54 2_677 . . . 4.5(6) ?
C51 N51 C55 C54 . . . . -173.3(6) ?
N51 C55 C54 O52 . . . 2_677 -9.8(8) ?
N51 C55 C54 C51 . . . 2_677 -9.8(8) ?
