#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:00:30 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560767.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_1560767
loop_
_publ_author_name
'Dhbaibi, Kais'
'Abella, Laura'
'Meunier-Della-Gatta, Sylvia'
'Roisnel, Thierry'
'Vanthuyne, Nicolas'
'Jamoussi, Bassem'
'Pieters, Grégory'
'Racine, Benoît'
'Quesnel, Etienne'
'Autschbach, Jochen'
'Crassous, Jeanne'
'Favereau, Ludovic'
_publ_section_title
;
 Achieving high circularly polarized luminescence with push--pull
 helicenic systems: from rationalized design to top-emission CP-OLED
 applications
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              5522
_journal_page_last               5533
_journal_paper_doi               10.1039/D0SC06895K
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H22 N2'
_chemical_formula_sum            'C44 H22 N2'
_chemical_formula_weight         578.63
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-12-02 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6129(6)
_cell_length_b                   14.6129
_cell_length_c                   29.4748(15)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4212
_cell_measurement_theta_min      2.4980
_cell_measurement_wavelength     0.710730
_cell_volume                     6294.0(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0159010
_diffrn_orient_matrix_UB_12      0.0154179
_diffrn_orient_matrix_UB_13      0.0321012
_diffrn_orient_matrix_UB_21      0.0359061
_diffrn_orient_matrix_UB_22      0.0580409
_diffrn_orient_matrix_UB_23      -0.0024802
_diffrn_orient_matrix_UB_31      -0.0560440
_diffrn_orient_matrix_UB_32      0.0328110
_diffrn_orient_matrix_UB_33      -0.0106969
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            38270
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.407
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0518P)²+1.2053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6319
_reflns_number_total             7201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0sc06895k2.cif
_cod_data_source_block           KD22522
_cod_depositor_comments
'Adding full bibliography for 1560765--1560767.cif.'
_cod_original_cell_volume        6294.0(6)
_cod_database_code               1560767
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y-1/2, x-1/2, z-3/4'
'-x, -y, z-1/2'
'y-1/2, -x-1/2, z-1/4'
'y, x, -z'
'x-1/2, -y-1/2, -z-1/4'
'-y, -x, -z-1/2'
'-x-1/2, y-1/2, -z-3/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.37725(18) 0.87813(17) 0.32116(14) 0.0778(10) Uani 1 1 d . . . . .
C2 C 1.33063(19) 0.81671(19) 0.32605(13) 0.0530(8) Uani 1 1 d . . . . .
C3 C 1.26939(17) 0.74016(16) 0.33189(10) 0.0377(6) Uani 1 1 d . . . . .
C4 C 1.28796(17) 0.65761(17) 0.31090(10) 0.0401(6) Uani 1 1 d . . . . .
H4 H 1.340958 0.651184 0.292505 0.048 Uiso 1 1 calc R U . . .
C5 C 1.22906(16) 0.58435(17) 0.31677(9) 0.0354(5) Uani 1 1 d . . . . .
H5 H 1.241372 0.527819 0.302066 0.042 Uiso 1 1 calc R U . . .
C6 C 1.15191(15) 0.59313(15) 0.34411(8) 0.0287(5) Uani 1 1 d . . . . .
C7 C 1.13282(18) 0.67696(16) 0.36437(9) 0.0366(6) Uani 1 1 d . . . . .
H7 H 1.079198 0.683972 0.382256 0.044 Uiso 1 1 calc R U . . .
C8 C 1.19163(19) 0.75005(17) 0.35854(10) 0.0419(6) Uani 1 1 d . . . . .
H8 H 1.178900 0.807006 0.372738 0.050 Uiso 1 1 calc R U . . .
C9 C 1.09347(16) 0.51613(15) 0.35165(8) 0.0299(5) Uani 1 1 d . . . . .
C10 C 1.04516(15) 0.45160(15) 0.35805(7) 0.0271(5) Uani 1 1 d . . . . .
C11 C 0.98099(15) 0.37833(15) 0.36197(7) 0.0261(5) Uani 1 1 d . . . . .
C12 C 0.89228(16) 0.39525(17) 0.37890(8) 0.0328(5) Uani 1 1 d . . . . .
H12 H 0.876153 0.454316 0.389734 0.039 Uiso 1 1 calc R U . . .
C13 C 0.83014(15) 0.32600(18) 0.37953(8) 0.0343(5) Uani 1 1 d . . . . .
H13 H 0.771215 0.336862 0.392036 0.041 Uiso 1 1 calc R U . . .
C14 C 0.85074(15) 0.23855(17) 0.36215(8) 0.0301(5) Uani 1 1 d . . . . .
C15 C 0.78428(16) 0.16743(19) 0.36444(8) 0.0369(6) Uani 1 1 d . . . . .
H15 H 0.724212 0.180423 0.374955 0.044 Uiso 1 1 calc R U . . .
C16 C 0.80649(17) 0.08194(19) 0.35174(8) 0.0375(6) Uani 1 1 d . . . . .
H16 H 0.762483 0.034517 0.354893 0.045 Uiso 1 1 calc R U . . .
C17 C 0.89452(16) 0.06058(16) 0.33362(7) 0.0312(5) Uani 1 1 d . . . . .
C18 C 0.91766(19) -0.03233(17) 0.32691(8) 0.0372(6) Uani 1 1 d . . . . .
H18 H 0.872381 -0.078346 0.330688 0.045 Uiso 1 1 calc R U . . .
C19 C 1.00340(18) -0.05599(16) 0.31519(8) 0.0368(6) Uani 1 1 d . . . . .
H19 H 1.020792 -0.118633 0.315379 0.044 Uiso 1 1 calc R U . . .
C20 C 1.06833(16) 0.01195(15) 0.30250(8) 0.0307(5) Uani 1 1 d . . . . .
C21 C 1.15801(18) -0.01531(17) 0.29078(9) 0.0378(6) Uani 1 1 d . . . . .
H21 H 1.173911 -0.078301 0.291917 0.045 Uiso 1 1 calc R U . . .
C22 C 1.22160(17) 0.04673(17) 0.27798(9) 0.0376(6) Uani 1 1 d . . . . .
H22 H 1.283705 0.028781 0.274585 0.045 Uiso 1 1 calc R U . . .
C23 C 1.19543(16) 0.13869(16) 0.26963(8) 0.0301(5) Uani 1 1 d . . . . .
C24 C 1.26225(16) 0.20227(18) 0.25333(9) 0.0361(5) Uani 1 1 d . . . . .
H24 H 1.323846 0.182795 0.249705 0.043 Uiso 1 1 calc R U . . .
C25 C 1.23969(16) 0.28880(18) 0.24305(9) 0.0360(5) Uani 1 1 d . . . . .
H25 H 1.286307 0.331591 0.235661 0.043 Uiso 1 1 calc R U . . .
C26 C 1.14636(15) 0.31705(16) 0.24313(8) 0.0283(5) Uani 1 1 d . . . . .
C27 C 1.12098(17) 0.40458(17) 0.22756(8) 0.0332(5) Uani 1 1 d . . . . .
H27 H 1.167303 0.447896 0.220474 0.040 Uiso 1 1 calc R U . . .
C28 C 1.03154(16) 0.42848(16) 0.22243(8) 0.0322(5) Uani 1 1 d . . . . .
H28 H 1.015646 0.488527 0.212920 0.039 Uiso 1 1 calc R U . . .
C29 C 0.96281(15) 0.36345(15) 0.23134(7) 0.0264(4) Uani 1 1 d . . . . .
C30 C 0.98597(14) 0.27846(15) 0.24841(7) 0.0241(4) Uani 1 1 d . . . . .
H30 H 0.938860 0.235461 0.254633 0.029 Uiso 1 1 calc R U . . .
C31 C 1.07750(14) 0.25402(15) 0.25678(7) 0.0238(4) Uani 1 1 d . . . . .
C32 C 1.10418(15) 0.16694(15) 0.27687(7) 0.0247(4) Uani 1 1 d . . . . .
C33 C 1.04283(15) 0.10588(14) 0.30116(7) 0.0257(4) Uani 1 1 d . . . . .
C34 C 0.95871(15) 0.13075(15) 0.32478(7) 0.0253(4) Uani 1 1 d . . . . .
C35 C 0.93855(14) 0.22075(15) 0.34361(7) 0.0247(4) Uani 1 1 d . . . . .
C36 C 1.00372(14) 0.29162(14) 0.34661(7) 0.0226(4) Uani 1 1 d . . . . .
H36 H 1.065111 0.279567 0.337845 0.027 Uiso 1 1 calc R U . . .
C37 C 0.86912(16) 0.38570(15) 0.22172(7) 0.0291(5) Uani 1 1 d . . . . .
C38 C 0.79269(16) 0.40541(16) 0.21202(8) 0.0314(5) Uani 1 1 d . . . . .
C39 C 0.69912(16) 0.42338(16) 0.20086(7) 0.0289(5) Uani 1 1 d . . . . .
C40 C 0.63971(17) 0.35113(16) 0.19235(8) 0.0333(5) Uani 1 1 d . . . . .
H40 H 0.662540 0.290260 0.192119 0.040 Uiso 1 1 calc R U . . .
C41 C 0.54847(17) 0.36653(16) 0.18427(8) 0.0341(5) Uani 1 1 d . . . . .
H41 H 0.508563 0.316664 0.178257 0.041 Uiso 1 1 calc R U . . .
C42 C 0.51480(15) 0.45549(16) 0.18494(8) 0.0289(5) Uani 1 1 d . . . . .
C43 C 0.57366(16) 0.52847(15) 0.19225(8) 0.0301(5) Uani 1 1 d . . . . .
H43 H 0.550707 0.589287 0.191937 0.036 Uiso 1 1 calc R U . . .
C44 C 0.66511(16) 0.51300(16) 0.19995(8) 0.0309(5) Uani 1 1 d . . . . .
H44 H 0.705349 0.563167 0.204657 0.037 Uiso 1 1 calc R U . . .
C45 C 0.41777(17) 0.47003(17) 0.18076(9) 0.0356(5) Uani 1 1 d . . . . .
N46 N 0.34023(15) 0.48088(16) 0.17893(10) 0.0495(6) Uani 1 1 d . . . . .
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'
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
N1 C2 C3 178.5(4) . . ?
C4 C3 C8 120.3(2) . . ?
C4 C3 C2 120.1(2) . . ?
C8 C3 C2 119.6(2) . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 C9 120.1(2) . . ?
C7 C6 C9 120.4(2) . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 119.9(2) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 C6 179.6(3) . . ?
C9 C10 C11 173.8(2) . . ?
C36 C11 C12 119.7(2) . . ?
C36 C11 C10 120.1(2) . . ?
C12 C11 C10 120.0(2) . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.8(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C35 120.0(2) . . ?
C13 C14 C15 119.9(2) . . ?
C35 C14 C15 120.1(2) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.7(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C34 120.8(2) . . ?
C18 C17 C16 118.6(2) . . ?
C34 C17 C16 120.5(2) . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C33 120.5(2) . . ?
C21 C20 C19 119.1(2) . . ?
C33 C20 C19 120.4(2) . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C32 C23 C22 120.4(2) . . ?
C32 C23 C24 120.4(2) . . ?
C22 C23 C24 119.3(2) . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C31 119.6(2) . . ?
C27 C26 C25 121.0(2) . . ?
C31 C26 C25 119.3(2) . . ?
C28 C27 C26 121.5(2) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.4(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 C37 120.6(2) . . ?
C28 C29 C37 119.4(2) . . ?
C29 C30 C31 121.68(19) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 117.3(2) . . ?
C30 C31 C32 123.22(19) . . ?
C26 C31 C32 119.4(2) . . ?
C23 C32 C33 118.5(2) . . ?
C23 C32 C31 116.53(19) . . ?
C33 C32 C31 124.85(19) . . ?
C20 C33 C32 116.4(2) . . ?
C20 C33 C34 116.60(19) . . ?
C32 C33 C34 127.01(19) . . ?
C17 C34 C35 116.8(2) . . ?
C17 C34 C33 117.8(2) . . ?
C35 C34 C33 125.23(18) . . ?
C36 C35 C14 116.9(2) . . ?
C36 C35 C34 123.4(2) . . ?
C14 C35 C34 119.66(19) . . ?
C11 C36 C35 122.0(2) . . ?
C11 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C38 C37 C29 177.3(2) . . ?
C37 C38 C39 176.5(3) . . ?
C40 C39 C44 119.0(2) . . ?
C40 C39 C38 119.9(2) . . ?
C44 C39 C38 121.0(2) . . ?
C41 C40 C39 120.9(2) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 119.6(2) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.1(2) . . ?
C43 C42 C45 120.7(2) . . ?
C41 C42 C45 119.1(2) . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 120.1(2) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
N46 C45 C42 177.7(3) . . ?
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
N1 C2 1.136(4) . ?
C2 C3 1.443(4) . ?
C3 C4 1.383(4) . ?
C3 C8 1.389(4) . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(3) . ?
C6 C9 1.430(3) . ?
C7 C8 1.382(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.193(3) . ?
C10 C11 1.428(3) . ?
C11 C36 1.386(3) . ?
C11 C12 1.411(3) . ?
C12 C13 1.360(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(4) . ?
C13 H13 0.9500 . ?
C14 C35 1.419(3) . ?
C14 C15 1.424(3) . ?
C15 C16 1.344(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.427(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.413(4) . ?
C17 C34 1.414(3) . ?
C18 C19 1.345(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.423(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.413(4) . ?
C20 C33 1.423(3) . ?
C21 C22 1.352(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.419(3) . ?
C22 H22 0.9500 . ?
C23 C32 1.412(3) . ?
C23 C24 1.431(3) . ?
C24 C25 1.341(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.425(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.409(3) . ?
C26 C31 1.422(3) . ?
C27 C28 1.361(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.407(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(3) . ?
C29 C37 1.435(3) . ?
C30 C31 1.406(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.457(3) . ?
C32 C33 1.453(3) . ?
C33 C34 1.459(3) . ?
C34 C35 1.457(3) . ?
C35 C36 1.410(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.188(3) . ?
C38 C39 1.431(3) . ?
C39 C40 1.390(3) . ?
C39 C44 1.401(3) . ?
C40 C41 1.373(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(3) . ?
C42 C45 1.439(3) . ?
C43 C44 1.374(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 N46 1.145(3) . ?
