#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:03:52 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247538.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_7247538
loop_
_publ_author_name
'Barton, Benita'
'Caira, Mino R.'
'Trollip, Danica B.'
'Hosten, Eric C.'
_publ_section_title
;
 The behaviour of tricyclic fused host systems comprising seven-membered
 B-rings in mixed pyridines
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6317
_journal_page_last               6328
_journal_paper_doi               10.1039/D3CE00811H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C44 H36 N2, 2(C6 H7 N)'
_chemical_formula_sum            'C56 H50 N4'
_chemical_formula_weight         779.00
_chemical_melting_point          336.35
_chemical_name_systematic
;
N,N'-Bis(5-phenyl-5-dibenzo[a,d]cycloheptenyl)ethylenediamine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-10 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                108.163(3)
_cell_angle_beta                 105.764(2)
_cell_angle_gamma                104.337(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7173(6)
_cell_length_b                   11.2718(8)
_cell_length_c                   12.6826(9)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.55
_cell_volume                     1061.65(13)
_computing_cell_refinement       'APEX2 v2011.4-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2018/3 (Sheldrick, 2015) and ShelXle (Hübschle, 2011)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33628
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         1.826
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 2-methylpyridine'
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.745
_exptl_crystal_size_min          0.450
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5285
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0519P)²+0.2664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4470
_reflns_number_total             5285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00811h2.cif
_cod_data_source_block           ma049
_cod_depositor_comments
'Adding full bibliography for 7247536--7247540.cif.'
_cod_database_code               7247538
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.60591(10) 0.15448(8) 0.64177(7) 0.02331(17) Uani 1 1 d . . . . .
C1 C 0.59083(11) 0.20643(9) 0.75964(8) 0.02153(18) Uani 1 1 d . . . . .
C2 C 0.47364(12) 0.02528(9) 0.55259(8) 0.0255(2) Uani 1 1 d . . . . .
H2A H 0.362666 0.036523 0.524591 0.031 Uiso 1 1 calc R U . . .
H2B H 0.460033 -0.040463 0.589215 0.031 Uiso 1 1 calc R U . . .
C3 C 0.57800(13) 0.26095(11) 1.00365(9) 0.0315(2) Uani 1 1 d . . . . .
H3 H 0.510436 0.239748 1.047406 0.038 Uiso 1 1 calc R U . . .
C4 C 0.60627(13) 0.38128(11) 0.99932(9) 0.0313(2) Uani 1 1 d . . . . .
H4 H 0.558748 0.437635 1.041711 0.038 Uiso 1 1 calc R U . . .
C11 C 0.65563(11) 0.13340(9) 0.83577(8) 0.02361(19) Uani 1 1 d . . . . .
C12 C 0.64063(12) 0.15889(10) 0.94780(9) 0.0271(2) Uani 1 1 d . . . . .
C13 C 0.69513(14) 0.08711(11) 1.01370(10) 0.0341(2) Uani 1 1 d . . . . .
H13 H 0.679784 0.100835 1.087358 0.041 Uiso 1 1 calc R U . . .
C14 C 0.77030(14) -0.00269(12) 0.97397(11) 0.0377(3) Uani 1 1 d . . . . .
H14 H 0.807487 -0.049642 1.020106 0.045 Uiso 1 1 calc R U . . .
C15 C 0.79100(14) -0.02371(11) 0.86595(10) 0.0351(2) Uani 1 1 d . . . . .
H15 H 0.845039 -0.083921 0.838698 0.042 Uiso 1 1 calc R U . . .
C16 C 0.73318(12) 0.04276(10) 0.79721(9) 0.0281(2) Uani 1 1 d . . . . .
H16 H 0.746637 0.026269 0.722714 0.034 Uiso 1 1 calc R U . . .
C21 C 0.71007(11) 0.35479(9) 0.82827(8) 0.02351(19) Uani 1 1 d . . . . .
C22 C 0.70283(12) 0.43468(10) 0.93600(9) 0.0275(2) Uani 1 1 d . . . . .
C23 C 0.80010(14) 0.57293(11) 0.99022(10) 0.0347(2) Uani 1 1 d . . . . .
H23 H 0.789118 0.628078 1.059522 0.042 Uiso 1 1 calc R U . . .
C24 C 0.91087(14) 0.63009(11) 0.94505(11) 0.0394(3) Uani 1 1 d . . . . .
H24 H 0.975641 0.723581 0.982769 0.047 Uiso 1 1 calc R U . . .
C25 C 0.92660(14) 0.54963(11) 0.84409(11) 0.0375(3) Uani 1 1 d . . . . .
H25 H 1.006570 0.587335 0.814483 0.045 Uiso 1 1 calc R U . . .
C26 C 0.82609(12) 0.41391(10) 0.78566(9) 0.0294(2) Uani 1 1 d . . . . .
H26 H 0.836623 0.360438 0.715411 0.035 Uiso 1 1 calc R U . . .
C31 C 0.40285(11) 0.19170(9) 0.73832(8) 0.02375(19) Uani 1 1 d . . . . .
C32 C 0.34192(13) 0.28235(10) 0.70444(9) 0.0303(2) Uani 1 1 d . . . . .
H32 H 0.419307 0.357446 0.703256 0.036 Uiso 1 1 calc R U . . .
C33 C 0.16975(14) 0.26510(13) 0.67226(11) 0.0396(3) Uani 1 1 d . . . . .
H33 H 0.130764 0.328511 0.649777 0.048 Uiso 1 1 calc R U . . .
C34 C 0.05493(14) 0.15620(13) 0.67278(12) 0.0427(3) Uani 1 1 d . . . . .
H34 H -0.062729 0.144536 0.651217 0.051 Uiso 1 1 calc R U . . .
C35 C 0.11338(14) 0.06464(13) 0.70502(11) 0.0406(3) Uani 1 1 d . . . . .
H35 H 0.035186 -0.010757 0.705229 0.049 Uiso 1 1 calc R U . . .
C36 C 0.28605(13) 0.08162(11) 0.73730(9) 0.0311(2) Uani 1 1 d . . . . .
H36 H 0.324264 0.017393 0.758803 0.037 Uiso 1 1 calc R U . . .
H1 H 0.6000(16) 0.2160(13) 0.6102(11) 0.033(3) Uiso 1 1 d . . . . .
C41 C 0.6533(4) 0.3280(2) 0.4066(2) 0.0452(6) Uani 0.581(4) 1 d D . P A 1
N4 N 0.5558(16) 0.2995(17) 0.4667(12) 0.0485(14) Uani 0.581(4) 1 d D . P A 1
C42 C 0.4031(5) 0.3116(3) 0.4361(2) 0.0513(7) Uani 0.581(4) 1 d D . P A 1
H42 H 0.332433 0.290401 0.477993 0.062 Uiso 0.581(4) 1 calc R U P A 1
C43 C 0.3421(4) 0.3532(2) 0.3471(2) 0.0532(7) Uani 0.581(4) 1 d D . P A 1
H43 H 0.232831 0.361042 0.328655 0.064 Uiso 0.581(4) 1 calc R U P A 1
C44 C 0.4434(5) 0.3830(4) 0.2862(3) 0.0541(9) Uani 0.581(4) 1 d D . P A 1
H44 H 0.405487 0.412295 0.224588 0.065 Uiso 0.581(4) 1 calc R U P A 1
C45 C 0.5995(6) 0.3701(4) 0.3149(3) 0.0492(9) Uani 0.581(4) 1 d D . P A 1
H45 H 0.670859 0.389641 0.272976 0.059 Uiso 0.581(4) 1 calc R U P A 1
C46 C 0.8230(5) 0.3126(4) 0.4423(4) 0.0708(10) Uani 0.581(4) 1 d D . P A 1
H46A H 0.809743 0.230246 0.455750 0.106 Uiso 0.581(4) 1 calc R U P A 1
H46B H 0.903543 0.389760 0.516275 0.106 Uiso 0.581(4) 1 calc R U P A 1
H46C H 0.867011 0.307693 0.378308 0.106 Uiso 0.581(4) 1 calc R U P A 1
C51 C 0.4768(5) 0.3340(3) 0.3946(3) 0.0487(10) Uani 0.419(4) 1 d D . P A 2
N5 N 0.586(2) 0.301(3) 0.4658(18) 0.052(2) Uani 0.419(4) 1 d D . P A 2
C52 C 0.7371(7) 0.3130(5) 0.4556(4) 0.0615(11) Uani 0.419(4) 1 d D . P A 2
H52 H 0.814028 0.287813 0.505164 0.074 Uiso 0.419(4) 1 calc R U P A 2
C53 C 0.7886(6) 0.3597(4) 0.3782(3) 0.0680(13) Uani 0.419(4) 1 d D . P A 2
H53 H 0.898503 0.368512 0.375350 0.082 Uiso 0.419(4) 1 calc R U P A 2
C54 C 0.6746(8) 0.3934(5) 0.3048(4) 0.0662(15) Uani 0.419(4) 1 d D . P A 2
H54 H 0.704266 0.425746 0.249575 0.079 Uiso 0.419(4) 1 calc R U P A 2
C55 C 0.5198(10) 0.3795(5) 0.3127(5) 0.0584(17) Uani 0.419(4) 1 d D . P A 2
H55 H 0.439773 0.401225 0.261717 0.070 Uiso 0.419(4) 1 calc R U P A 2
C56 C 0.3101(7) 0.3197(4) 0.4068(4) 0.0664(12) Uani 0.419(4) 1 d D . P A 2
H56A H 0.228136 0.316209 0.334504 0.100 Uiso 0.419(4) 1 calc R U P A 2
H56B H 0.324255 0.396573 0.476747 0.100 Uiso 0.419(4) 1 calc R U P A 2
H56C H 0.267245 0.236930 0.417372 0.100 Uiso 0.419(4) 1 calc R U P A 2
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 C1 116.13(7) . . ?
C2 N1 H1 107.3(8) . . ?
C1 N1 H1 107.3(8) . . ?
N1 C1 C11 110.34(7) . . ?
N1 C1 C21 108.34(7) . . ?
C11 C1 C21 106.12(7) . . ?
N1 C1 C31 108.59(7) . . ?
C11 C1 C31 112.55(7) . . ?
C21 C1 C31 110.81(7) . . ?
N1 C2 C2 109.06(9) . 2_656 ?
N1 C2 H2A 109.9 . . ?
C2 C2 H2A 109.9 2_656 . ?
N1 C2 H2B 109.9 . . ?
C2 C2 H2B 109.9 2_656 . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C12 126.54(9) . . ?
C4 C3 H3 116.7 . . ?
C12 C3 H3 116.7 . . ?
C3 C4 C22 126.56(9) . . ?
C3 C4 H4 116.7 . . ?
C22 C4 H4 116.7 . . ?
C16 C11 C12 118.55(9) . . ?
C16 C11 C1 121.20(8) . . ?
C12 C11 C1 120.24(8) . . ?
C13 C12 C11 119.11(9) . . ?
C13 C12 C3 116.97(9) . . ?
C11 C12 C3 123.87(9) . . ?
C14 C13 C12 121.53(10) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.21(10) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.38(10) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 121.13(10) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C26 C21 C22 118.33(9) . . ?
C26 C21 C1 121.37(8) . . ?
C22 C21 C1 120.29(8) . . ?
C23 C22 C21 119.08(9) . . ?
C23 C22 C4 117.11(9) . . ?
C21 C22 C4 123.72(9) . . ?
C24 C23 C22 121.48(10) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 119.18(10) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.41(10) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.24(10) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C32 C31 C36 118.10(9) . . ?
C32 C31 C1 119.12(8) . . ?
C36 C31 C1 122.30(9) . . ?
C31 C32 C33 121.14(10) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 120.35(11) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.12(10) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.68(10) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.60(10) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
N4 C41 C45 121.7(5) . . ?
N4 C41 C46 116.5(5) . . ?
C45 C41 C46 121.8(3) . . ?
C41 N4 C42 117.8(6) . . ?
N4 C42 C43 123.7(5) . . ?
N4 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C44 C43 C42 118.2(3) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C41 119.4(4) . . ?
C44 C45 H45 120.3 . . ?
C41 C45 H45 120.3 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C51 C55 120.7(7) . . ?
N5 C51 C56 117.2(7) . . ?
C55 C51 C56 122.1(5) . . ?
C52 N5 C51 117.8(9) . . ?
N5 C52 C53 124.4(7) . . ?
N5 C52 H52 117.8 . . ?
C53 C52 H52 117.8 . . ?
C52 C53 C54 117.4(5) . . ?
C52 C53 H53 121.3 . . ?
C54 C53 H53 121.3 . . ?
C55 C54 C53 119.0(5) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C51 120.7(6) . . ?
C54 C55 H55 119.7 . . ?
C51 C55 H55 119.7 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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 1.4705(12) . ?
N1 C1 1.4812(11) . ?
N1 H1 0.907(13) . ?
C1 C11 1.5357(12) . ?
C1 C21 1.5410(12) . ?
C1 C31 1.5435(12) . ?
C2 C2 1.5179(18) 2_656 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.3385(16) . ?
C3 C12 1.4617(15) . ?
C3 H3 0.9500 . ?
C4 C22 1.4607(14) . ?
C4 H4 0.9500 . ?
C11 C16 1.3965(13) . ?
C11 C12 1.4084(13) . ?
C12 C13 1.4054(14) . ?
C13 C14 1.3775(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.3852(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3896(14) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.3953(13) . ?
C21 C22 1.4104(13) . ?
C22 C23 1.4075(14) . ?
C23 C24 1.3778(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.3835(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.3906(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.3890(14) . ?
C31 C36 1.3906(14) . ?
C32 C33 1.3892(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.3816(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.3792(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.3941(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 N4 1.333(10) . ?
C41 C45 1.398(5) . ?
C41 C46 1.495(4) . ?
N4 C42 1.336(12) . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.367(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 N5 1.337(13) . ?
C51 C55 1.389(6) . ?
C51 C56 1.479(7) . ?
N5 C52 1.333(16) . ?
C52 C53 1.374(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.355(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 N4 0.907(13) 2.283(16) 3.143(9) 158.2(12) . yes
N1 H1 N5 0.907(13) 2.303(17) 3.154(12) 156.1(13) . yes
C16 H16 N1 0.95 2.40 2.7846(13) 104 . yes
C26 H26 N1 0.95 2.37 2.7488(13) 103 . yes
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
C2 N1 C1 C11 78.04(9) . . . . ?
C2 N1 C1 C21 -166.17(7) . . . . ?
C2 N1 C1 C31 -45.75(10) . . . . ?
C1 N1 C2 C2 -169.37(9) . . . 2_656 ?
C12 C3 C4 C22 1.27(17) . . . . ?
N1 C1 C11 C16 6.35(11) . . . . ?
C21 C1 C11 C16 -110.82(9) . . . . ?
C31 C1 C11 C16 127.82(9) . . . . ?
N1 C1 C11 C12 -174.88(8) . . . . ?
C21 C1 C11 C12 67.96(10) . . . . ?
C31 C1 C11 C12 -53.41(11) . . . . ?
C16 C11 C12 C13 -3.53(13) . . . . ?
C1 C11 C12 C13 177.66(8) . . . . ?
C16 C11 C12 C3 173.64(9) . . . . ?
C1 C11 C12 C3 -5.17(14) . . . . ?
C4 C3 C12 C13 140.85(11) . . . . ?
C4 C3 C12 C11 -36.38(16) . . . . ?
C11 C12 C13 C14 3.18(15) . . . . ?
C3 C12 C13 C14 -174.18(10) . . . . ?
C12 C13 C14 C15 -0.68(16) . . . . ?
C13 C14 C15 C16 -1.42(16) . . . . ?
C14 C15 C16 C11 0.99(15) . . . . ?
C12 C11 C16 C15 1.52(14) . . . . ?
C1 C11 C16 C15 -179.69(9) . . . . ?
N1 C1 C21 C26 -8.61(12) . . . . ?
C11 C1 C21 C26 109.89(9) . . . . ?
C31 C1 C21 C26 -127.64(9) . . . . ?
N1 C1 C21 C22 170.79(8) . . . . ?
C11 C1 C21 C22 -70.72(10) . . . . ?
C31 C1 C21 C22 51.76(11) . . . . ?
C26 C21 C22 C23 5.98(14) . . . . ?
C1 C21 C22 C23 -173.44(9) . . . . ?
C26 C21 C22 C4 -170.67(9) . . . . ?
C1 C21 C22 C4 9.91(14) . . . . ?
C3 C4 C22 C23 -144.47(11) . . . . ?
C3 C4 C22 C21 32.25(16) . . . . ?
C21 C22 C23 C24 -4.56(15) . . . . ?
C4 C22 C23 C24 172.32(10) . . . . ?
C22 C23 C24 C25 0.04(17) . . . . ?
C23 C24 C25 C26 2.96(17) . . . . ?
C24 C25 C26 C21 -1.39(17) . . . . ?
C22 C21 C26 C25 -3.12(15) . . . . ?
C1 C21 C26 C25 176.29(9) . . . . ?
N1 C1 C31 C32 -77.10(10) . . . . ?
C11 C1 C31 C32 160.44(8) . . . . ?
C21 C1 C31 C32 41.78(11) . . . . ?
N1 C1 C31 C36 94.80(10) . . . . ?
C11 C1 C31 C36 -27.67(12) . . . . ?
C21 C1 C31 C36 -146.32(9) . . . . ?
C36 C31 C32 C33 1.03(15) . . . . ?
C1 C31 C32 C33 173.26(9) . . . . ?
C31 C32 C33 C34 -0.34(18) . . . . ?
C32 C33 C34 C35 -0.35(19) . . . . ?
C33 C34 C35 C36 0.31(19) . . . . ?
C32 C31 C36 C35 -1.05(15) . . . . ?
C1 C31 C36 C35 -173.03(9) . . . . ?
C34 C35 C36 C31 0.40(18) . . . . ?
C45 C41 N4 C42 0.4(18) . . . . ?
C46 C41 N4 C42 -179.6(9) . . . . ?
C41 N4 C42 C43 -0.7(18) . . . . ?
N4 C42 C43 C44 0.4(10) . . . . ?
C42 C43 C44 C45 0.2(6) . . . . ?
C43 C44 C45 C41 -0.6(7) . . . . ?
N4 C41 C45 C44 0.3(11) . . . . ?
C46 C41 C45 C44 -179.8(4) . . . . ?
C55 C51 N5 C52 0(3) . . . . ?
C56 C51 N5 C52 180.0(14) . . . . ?
C51 N5 C52 C53 1(3) . . . . ?
N5 C52 C53 C54 -1.3(15) . . . . ?
C52 C53 C54 C55 0.3(7) . . . . ?
C53 C54 C55 C51 0.9(8) . . . . ?
N5 C51 C55 C54 -1.2(15) . . . . ?
C56 C51 C55 C54 179.0(4) . . . . ?
