#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:00:30 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560765.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_1560765
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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H26 N2'
_chemical_formula_sum            'C42 H26 N2'
_chemical_formula_weight         558.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-09-10 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.979(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9636(12)
_cell_length_b                   12.6503(11)
_cell_length_c                   17.3356(13)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4877
_cell_measurement_theta_min      2.2025
_cell_measurement_wavelength     0.71073
_cell_volume                     2971.5(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 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0678659
_diffrn_orient_matrix_UB_12      -0.0213375
_diffrn_orient_matrix_UB_13      -0.0032634
_diffrn_orient_matrix_UB_21      0.0191609
_diffrn_orient_matrix_UB_22      0.0761137
_diffrn_orient_matrix_UB_23      -0.0005451
_diffrn_orient_matrix_UB_31      0.0217632
_diffrn_orient_matrix_UB_32      -0.0004741
_diffrn_orient_matrix_UB_33      0.0593531
_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  0.0502
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.202
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.783
_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    1.249
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0062(9)
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+2.0122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5257
_reflns_number_total             6792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0sc06895k2.cif
_cod_data_source_block           KD25015
_cod_depositor_comments
'Adding full bibliography for 1560765--1560767.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560765
loop_
_space_group_symop_operation_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_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 0.69084(18) -0.20203(18) 0.17794(15) 0.0685(7) Uani 1 1 d . . . . .
H1A H 0.671(2) -0.189(2) 0.1243(18) 0.082 Uiso 1 1 d . U . . .
H1B H 0.686(2) -0.267(3) 0.2006(18) 0.082 Uiso 1 1 d . U . . .
C2 C 0.71645(14) -0.11343(16) 0.22456(12) 0.0432(5) Uani 1 1 d . . . . .
C3 C 0.74199(16) -0.12103(16) 0.30735(13) 0.0497(5) Uani 1 1 d . . . . .
H3 H 0.740625 -0.188027 0.331815 0.060 Uiso 1 1 calc R U . . .
C4 C 0.76924(15) -0.03255(14) 0.35422(12) 0.0422(5) Uani 1 1 d . . . . .
H4 H 0.786825 -0.039833 0.410427 0.051 Uiso 1 1 calc R U . . .
C5 C 0.77139(13) 0.06729(13) 0.32054(11) 0.0318(4) Uani 1 1 d . . . . .
C6 C 0.74343(17) 0.07492(17) 0.23746(12) 0.0458(5) Uani 1 1 d . . . . .
H6 H 0.743120 0.142199 0.213053 0.055 Uiso 1 1 calc R U . . .
C7 C 0.71638(17) -0.01315(18) 0.19042(12) 0.0486(5) Uani 1 1 d . . . . .
H7 H 0.697499 -0.005711 0.134246 0.058 Uiso 1 1 calc R U . . .
C8 C 0.79756(12) 0.16141(13) 0.36703(10) 0.0304(4) Uani 1 1 d . . . . .
C9 C 0.81612(12) 0.24552(13) 0.39925(9) 0.0284(3) Uani 1 1 d . . . . .
C10 C 0.83714(12) 0.35281(13) 0.42545(9) 0.0265(3) Uani 1 1 d . . . . .
C11 C 0.83410(13) 0.38923(15) 0.50200(10) 0.0340(4) Uani 1 1 d . . . . .
H11 H 0.816698 0.342299 0.539176 0.041 Uiso 1 1 calc R U . . .
C12 C 0.85636(14) 0.49237(15) 0.52212(10) 0.0357(4) Uani 1 1 d . . . . .
H12 H 0.856202 0.515685 0.574179 0.043 Uiso 1 1 calc R U . . .
C13 C 0.87966(12) 0.56542(13) 0.46753(10) 0.0295(4) Uani 1 1 d . . . . .
C14 C 0.90857(14) 0.67149(15) 0.49019(11) 0.0389(4) Uani 1 1 d . . . . .
H14 H 0.903726 0.697393 0.540550 0.047 Uiso 1 1 calc R U . . .
C15 C 0.94288(14) 0.73526(15) 0.44008(12) 0.0408(4) Uani 1 1 d . . . . .
H15 H 0.967801 0.803145 0.457968 0.049 Uiso 1 1 calc R U . . .
C16 C 0.94255(13) 0.70302(14) 0.36100(11) 0.0345(4) Uani 1 1 d . . . . .
C18 C 0.89809(11) 0.60628(12) 0.33157(9) 0.0256(3) Uani 1 1 d . . . . .
C19 C 0.87783(11) 0.53113(12) 0.38911(9) 0.0244(3) Uani 1 1 d . . . . .
C20 C 0.85998(11) 0.42349(12) 0.37149(9) 0.0233(3) Uani 1 1 d . . . . .
H20 H 0.863703 0.398199 0.320697 0.028 Uiso 1 1 calc R U . . .
C21 C 0.98893(15) 0.76597(16) 0.31220(13) 0.0466(5) Uani 1 1 d . . . . .
H21 H 1.015126 0.833272 0.330399 0.056 Uiso 1 1 calc R U . . .
C22 C 0.99581(15) 0.73055(16) 0.24041(13) 0.0452(5) Uani 1 1 d . . . . .
H22 H 1.036649 0.766983 0.212624 0.054 Uiso 1 1 calc R U . . .
C23 C 0.94282(12) 0.63940(14) 0.20561(11) 0.0330(4) Uani 1 1 d . . . . .
C24 C 0.94890(13) 0.60360(15) 0.12921(11) 0.0363(4) Uani 1 1 d . . . . .
H24 H 0.992094 0.638466 0.102752 0.044 Uiso 1 1 calc R U . . .
C25 C 0.89441(13) 0.52087(15) 0.09340(10) 0.0342(4) Uani 1 1 d . . . . .
H25 H 0.905486 0.492590 0.045533 0.041 Uiso 1 1 calc R U . . .
C26 C 0.82032(12) 0.47609(13) 0.12751(9) 0.0272(3) Uani 1 1 d . . . . .
C27 C 0.75862(13) 0.39284(14) 0.08766(9) 0.0323(4) Uani 1 1 d . . . . .
H27 H 0.768767 0.366288 0.038992 0.039 Uiso 1 1 calc R U . . .
C28 C 0.68613(13) 0.35097(14) 0.11757(9) 0.0317(4) Uani 1 1 d . . . . .
H28 H 0.651281 0.290336 0.093365 0.038 Uiso 1 1 calc R U . . .
C29 C 0.66180(12) 0.39738(12) 0.18519(9) 0.0258(3) Uani 1 1 d . . . . .
C30 C 0.57879(12) 0.36266(13) 0.21216(9) 0.0300(4) Uani 1 1 d . . . . .
H30 H 0.543262 0.302150 0.188456 0.036 Uiso 1 1 calc R U . . .
C31 C 0.54898(12) 0.41431(13) 0.27136(9) 0.0295(4) Uani 1 1 d . . . . .
H31 H 0.494490 0.388569 0.289680 0.035 Uiso 1 1 calc R U . . .
C32 C 0.59961(11) 0.50652(13) 0.30542(9) 0.0247(3) Uani 1 1 d . . . . .
C33 C 0.68206(11) 0.53982(12) 0.28107(9) 0.0228(3) Uani 1 1 d . . . . .
H33 H 0.715242 0.602146 0.303707 0.027 Uiso 1 1 calc R U . . .
C34 C 0.71817(11) 0.48415(12) 0.22383(8) 0.0221(3) Uani 1 1 d . . . . .
C35 C 0.80838(11) 0.51409(12) 0.20120(9) 0.0236(3) Uani 1 1 d . . . . .
C36 C 0.88174(11) 0.58491(12) 0.24695(9) 0.0257(3) Uani 1 1 d . . . . .
C37 C 0.56945(11) 0.56734(13) 0.36525(9) 0.0275(3) Uani 1 1 d . . . . .
C38 C 0.55240(12) 0.62273(13) 0.41639(9) 0.0286(3) Uani 1 1 d . . . . .
C39 C 0.53050(12) 0.69360(13) 0.47417(9) 0.0274(3) Uani 1 1 d . . . . .
C40 C 0.57599(12) 0.79347(14) 0.48644(10) 0.0312(4) Uani 1 1 d . . . . .
H40 H 0.625115 0.811060 0.459059 0.037 Uiso 1 1 calc R U . . .
C41 C 0.55086(13) 0.86636(15) 0.53732(10) 0.0358(4) Uani 1 1 d . . . . .
H41 H 0.582812 0.933180 0.544997 0.043 Uiso 1 1 calc R U . . .
C42 C 0.47779(13) 0.84155(16) 0.57782(10) 0.0369(4) Uani 1 1 d . . . . .
C43 C 0.43402(13) 0.74167(16) 0.56712(10) 0.0357(4) Uani 1 1 d . . . . .
H43 H 0.385627 0.723678 0.595115 0.043 Uiso 1 1 calc R U . . .
C44 C 0.45990(12) 0.66857(14) 0.51650(10) 0.0310(4) Uani 1 1 d . . . . .
H44 H 0.429586 0.600861 0.510387 0.037 Uiso 1 1 calc R U . . .
N45 N 0.44892(16) 0.9162(2) 0.62526(13) 0.0610(6) Uani 1 1 d . . . . .
H45A H 0.413(2) 0.884(2) 0.6550(17) 0.073 Uiso 1 1 d . U . . .
H45B H 0.488(2) 0.978(2) 0.6430(17) 0.073 Uiso 1 1 d . U . . .
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
C2 N1 H1A 114.7(19) . . ?
C2 N1 H1B 120.6(19) . . ?
H1A N1 H1B 124(3) . . ?
N1 C2 C3 120.9(2) . . ?
N1 C2 C7 121.0(2) . . ?
C3 C2 C7 118.11(18) . . ?
C4 C3 C2 120.97(19) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.21(18) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.63(17) . . ?
C4 C5 C8 122.99(16) . . ?
C6 C5 C8 119.35(16) . . ?
C7 C6 C5 121.39(19) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 120.67(19) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 C5 173.66(18) . . ?
C8 C9 C10 170.95(17) . . ?
C20 C10 C11 119.13(15) . . ?
C20 C10 C9 117.27(14) . . ?
C11 C10 C9 123.58(15) . . ?
C12 C11 C10 119.58(16) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.83(15) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C19 119.09(15) . . ?
C12 C13 C14 121.64(16) . . ?
C19 C13 C14 119.23(16) . . ?
C15 C14 C13 120.20(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.69(16) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C18 C16 C21 119.54(17) . . ?
C18 C16 C15 119.58(16) . . ?
C21 C16 C15 120.86(16) . . ?
C16 C18 C19 117.42(14) . . ?
C16 C18 C36 118.30(15) . . ?
C19 C18 C36 124.14(14) . . ?
C20 C19 C13 117.72(14) . . ?
C20 C19 C18 122.57(14) . . ?
C13 C19 C18 119.67(14) . . ?
C10 C20 C19 122.44(14) . . ?
C10 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C22 C21 C16 120.40(17) . . ?
C22 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C21 C22 C23 121.01(17) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C36 C23 C24 119.64(16) . . ?
C36 C23 C22 119.61(17) . . ?
C24 C23 C22 120.74(16) . . ?
C25 C24 C23 121.35(15) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 120.03(16) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C35 C26 C25 119.71(15) . . ?
C35 C26 C27 119.95(14) . . ?
C25 C26 C27 120.34(15) . . ?
C28 C27 C26 121.55(15) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 120.26(15) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C34 119.15(14) . . ?
C30 C29 C28 121.31(15) . . ?
C34 C29 C28 119.45(14) . . ?
C31 C30 C29 121.43(15) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 119.72(15) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 119.44(14) . . ?
C33 C32 C37 117.94(14) . . ?
C31 C32 C37 122.62(14) . . ?
C32 C33 C34 121.96(14) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C29 117.87(14) . . ?
C33 C34 C35 122.72(14) . . ?
C29 C34 C35 119.37(13) . . ?
C26 C35 C36 118.99(14) . . ?
C26 C35 C34 116.99(14) . . ?
C36 C35 C34 123.90(13) . . ?
C23 C36 C35 117.20(15) . . ?
C23 C36 C18 116.89(15) . . ?
C35 C36 C18 125.91(14) . . ?
C38 C37 C32 174.02(17) . . ?
C37 C38 C39 176.72(17) . . ?
C44 C39 C40 118.24(15) . . ?
C44 C39 C38 121.45(16) . . ?
C40 C39 C38 120.21(14) . . ?
C41 C40 C39 121.45(16) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 119.83(17) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
N45 C42 C43 121.26(19) . . ?
N45 C42 C41 119.9(2) . . ?
C43 C42 C41 118.85(16) . . ?
C44 C43 C42 121.12(16) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C39 120.45(17) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C42 N45 H45A 108.6(19) . . ?
C42 N45 H45B 121.5(17) . . ?
H45A N45 H45B 123(2) . . ?
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 1.378(3) . ?
N1 H1A 0.92(3) . ?
N1 H1B 0.92(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.400(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(3) . ?
C5 C8 1.435(2) . ?
C6 C7 1.378(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.201(2) . ?
C9 C10 1.439(2) . ?
C10 C20 1.386(2) . ?
C10 C11 1.415(2) . ?
C11 C12 1.367(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(3) . ?
C12 H12 0.9500 . ?
C13 C19 1.421(2) . ?
C13 C14 1.429(2) . ?
C14 C15 1.355(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.429(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.411(2) . ?
C16 C21 1.426(3) . ?
C18 C19 1.454(2) . ?
C18 C36 1.454(2) . ?
C19 C20 1.405(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.348(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.423(3) . ?
C22 H22 0.9500 . ?
C23 C36 1.418(2) . ?
C23 C24 1.421(3) . ?
C24 C25 1.353(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.427(2) . ?
C25 H25 0.9500 . ?
C26 C35 1.412(2) . ?
C26 C27 1.429(2) . ?
C27 C28 1.352(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.424(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.420(2) . ?
C29 C34 1.421(2) . ?
C30 C31 1.364(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.417(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(2) . ?
C32 C37 1.434(2) . ?
C33 C34 1.406(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.457(2) . ?
C35 C36 1.445(2) . ?
C37 C38 1.198(2) . ?
C38 C39 1.431(2) . ?
C39 C44 1.400(2) . ?
C39 C40 1.407(2) . ?
C40 C41 1.379(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.407(3) . ?
C41 H41 0.9500 . ?
C42 N45 1.375(2) . ?
C42 C43 1.396(3) . ?
C43 C44 1.382(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
N45 H45A 0.89(3) . ?
N45 H45B 0.97(3) . ?
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
N1 C2 C3 C4 178.9(2) . . . . ?
C7 C2 C3 C4 -1.9(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C3 C4 C5 C8 178.88(19) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C8 C5 C6 C7 -179.09(19) . . . . ?
C5 C6 C7 C2 -0.2(3) . . . . ?
N1 C2 C7 C6 -179.1(2) . . . . ?
C3 C2 C7 C6 1.7(3) . . . . ?
C20 C10 C11 C12 -1.8(2) . . . . ?
C9 C10 C11 C12 179.21(16) . . . . ?
C10 C11 C12 C13 2.0(3) . . . . ?
C11 C12 C13 C19 1.3(3) . . . . ?
C11 C12 C13 C14 -176.23(17) . . . . ?
C12 C13 C14 C15 171.25(18) . . . . ?
C19 C13 C14 C15 -6.3(3) . . . . ?
C13 C14 C15 C16 6.1(3) . . . . ?
C14 C15 C16 C18 5.4(3) . . . . ?
C14 C15 C16 C21 -172.89(19) . . . . ?
C21 C16 C18 C19 162.43(16) . . . . ?
C15 C16 C18 C19 -15.9(2) . . . . ?
C21 C16 C18 C36 -13.4(2) . . . . ?
C15 C16 C18 C36 168.30(15) . . . . ?
C12 C13 C19 C20 -4.7(2) . . . . ?
C14 C13 C19 C20 172.96(15) . . . . ?
C12 C13 C19 C18 177.77(15) . . . . ?
C14 C13 C19 C18 -4.6(2) . . . . ?
C16 C18 C19 C20 -161.93(15) . . . . ?
C36 C18 C19 C20 13.6(2) . . . . ?
C16 C18 C19 C13 15.5(2) . . . . ?
C36 C18 C19 C13 -168.94(15) . . . . ?
C11 C10 C20 C19 -1.7(2) . . . . ?
C9 C10 C20 C19 177.32(14) . . . . ?
C13 C19 C20 C10 4.9(2) . . . . ?
C18 C19 C20 C10 -177.58(14) . . . . ?
C18 C16 C21 C22 -4.1(3) . . . . ?
C15 C16 C21 C22 174.15(19) . . . . ?
C16 C21 C22 C23 11.0(3) . . . . ?
C21 C22 C23 C36 0.0(3) . . . . ?
C21 C22 C23 C24 178.79(19) . . . . ?
C36 C23 C24 C25 2.7(3) . . . . ?
C22 C23 C24 C25 -176.02(17) . . . . ?
C23 C24 C25 C26 7.9(3) . . . . ?
C24 C25 C26 C35 -4.0(2) . . . . ?
C24 C25 C26 C27 176.32(16) . . . . ?
C35 C26 C27 C28 2.1(2) . . . . ?
C25 C26 C27 C28 -178.18(16) . . . . ?
C26 C27 C28 C29 7.4(3) . . . . ?
C27 C28 C29 C30 172.63(16) . . . . ?
C27 C28 C29 C34 -3.7(2) . . . . ?
C34 C29 C30 C31 3.6(2) . . . . ?
C28 C29 C30 C31 -172.76(16) . . . . ?
C29 C30 C31 C32 1.9(2) . . . . ?
C30 C31 C32 C33 -3.4(2) . . . . ?
C30 C31 C32 C37 177.08(15) . . . . ?
C31 C32 C33 C34 -0.7(2) . . . . ?
C37 C32 C33 C34 178.81(14) . . . . ?
C32 C33 C34 C29 6.1(2) . . . . ?
C32 C33 C34 C35 -175.94(14) . . . . ?
C30 C29 C34 C33 -7.5(2) . . . . ?
C28 C29 C34 C33 168.96(14) . . . . ?
C30 C29 C34 C35 174.52(14) . . . . ?
C28 C29 C34 C35 -9.0(2) . . . . ?
C25 C26 C35 C36 -10.3(2) . . . . ?
C27 C26 C35 C36 169.47(14) . . . . ?
C25 C26 C35 C34 165.80(14) . . . . ?
C27 C26 C35 C34 -14.5(2) . . . . ?
C33 C34 C35 C26 -160.05(14) . . . . ?
C29 C34 C35 C26 17.9(2) . . . . ?
C33 C34 C35 C36 15.8(2) . . . . ?
C29 C34 C35 C36 -166.29(14) . . . . ?
C24 C23 C36 C35 -16.6(2) . . . . ?
C22 C23 C36 C35 162.17(16) . . . . ?
C24 C23 C36 C18 163.99(15) . . . . ?
C22 C23 C36 C18 -17.3(2) . . . . ?
C26 C35 C36 C23 20.2(2) . . . . ?
C34 C35 C36 C23 -155.55(15) . . . . ?
C26 C35 C36 C18 -160.41(15) . . . . ?
C34 C35 C36 C18 23.8(2) . . . . ?
C16 C18 C36 C23 23.7(2) . . . . ?
C19 C18 C36 C23 -151.84(15) . . . . ?
C16 C18 C36 C35 -155.67(15) . . . . ?
C19 C18 C36 C35 28.8(2) . . . . ?
C44 C39 C40 C41 -1.4(2) . . . . ?
C38 C39 C40 C41 175.09(16) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C40 C41 C42 N45 -176.52(18) . . . . ?
C40 C41 C42 C43 1.8(3) . . . . ?
N45 C42 C43 C44 176.92(18) . . . . ?
C41 C42 C43 C44 -1.3(3) . . . . ?
C42 C43 C44 C39 -0.5(3) . . . . ?
C40 C39 C44 C43 1.8(2) . . . . ?
C38 C39 C44 C43 -174.60(15) . . . . ?
