#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:21:59 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/65/7246542.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_7246542
loop_
_publ_author_name
'Barton, Benita'
'Trollip, Danica B.'
'Hosten, Eric C.'
_publ_section_title
;
 Host behaviour of two tricyclic fused systems in mixed anisole guest
 solvents
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3013
_journal_page_last               3024
_journal_paper_doi               10.1039/D3CE00174A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C44 H36 N2, C8 H10 O'
_chemical_formula_sum            'C52 H46 N2 O'
_chemical_formula_weight         714.91
_chemical_melting_point          528.15
_chemical_name_systematic
;
N,N'-bis(5-phenyl-5-dibenzo[a,d]cycloheptenyl)ethylenediamine 4-methylanisole
;
_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
;
2022-04-21 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                96.560(2)
_cell_angle_beta                 102.110(2)
_cell_angle_gamma                102.726(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7789(5)
_cell_length_b                   10.3493(6)
_cell_length_c                   11.4397(6)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.52
_cell_volume                     977.14(10)
_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 0.991
_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  0.0192
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36097
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         1.847
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9424
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 4-methylanisole'
_exptl_crystal_size_max          0.674
_exptl_crystal_size_mid          0.663
_exptl_crystal_size_min          0.452
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4816
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0411
_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)+(0.0550P)²+0.2594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4183
_reflns_number_total             4816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00174a1.cif
_cod_data_source_block           ma030
_cod_depositor_comments
'Adding full bibliography for 7246542--7246544.cif.'
_cod_database_code               7246542
_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   0.953
_shelx_estimated_absorpt_t_max   0.968
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 0.42265(10) 0.37039(8) 0.36048(7) 0.02293(17) Uani 1 1 d . . . . .
C1 C 0.30786(11) 0.35391(9) 0.24133(8) 0.01974(18) Uani 1 1 d . . . . .
C2 C 0.09074(12) 0.25483(10) -0.00826(9) 0.0269(2) Uani 1 1 d . . . . .
H2 H -0.012201 0.205035 -0.055795 0.032 Uiso 1 1 calc R U . . .
C3 C 0.12333(12) 0.38830(11) -0.00204(9) 0.0276(2) Uani 1 1 d . . . . .
H3 H 0.041753 0.423135 -0.046300 0.033 Uiso 1 1 calc R U . . .
C4 C 0.42073(11) 0.48150(10) 0.45210(8) 0.0245(2) Uani 1 1 d . . . . .
H4A H 0.329989 0.453868 0.490200 0.029 Uiso 1 1 calc R U . . .
H4B H 0.406326 0.560186 0.413341 0.029 Uiso 1 1 calc R U . . .
C11 C 0.30661(11) 0.22238(9) 0.16386(8) 0.02123(19) Uani 1 1 d . . . . .
C12 C 0.19594(11) 0.17728(10) 0.04995(9) 0.0237(2) Uani 1 1 d . . . . .
C13 C 0.18929(13) 0.05218(10) -0.01583(10) 0.0298(2) Uani 1 1 d . . . . .
H13 H 0.111676 0.019657 -0.090899 0.036 Uiso 1 1 calc R U . . .
C14 C 0.29242(14) -0.02477(11) 0.02564(11) 0.0335(2) Uani 1 1 d . . . . .
H14 H 0.286350 -0.108808 -0.020680 0.040 Uiso 1 1 calc R U . . .
C15 C 0.40492(14) 0.02179(11) 0.13552(11) 0.0325(2) Uani 1 1 d . . . . .
H15 H 0.477718 -0.029715 0.164240 0.039 Uiso 1 1 calc R U . . .
C16 C 0.41141(12) 0.14385(10) 0.20382(9) 0.0268(2) Uani 1 1 d . . . . .
H16 H 0.488713 0.174518 0.279236 0.032 Uiso 1 1 calc R U . . .
C21 C 0.36807(11) 0.46831(9) 0.17495(8) 0.02079(19) Uani 1 1 d . . . . .
C22 C 0.27156(12) 0.48602(10) 0.06585(9) 0.0240(2) Uani 1 1 d . . . . .
C23 C 0.32387(14) 0.59934(11) 0.01392(9) 0.0301(2) Uani 1 1 d . . . . .
H23 H 0.255696 0.614949 -0.056449 0.036 Uiso 1 1 calc R U . . .
C24 C 0.47196(14) 0.68834(11) 0.06287(10) 0.0326(2) Uani 1 1 d . . . . .
H24 H 0.505215 0.764679 0.026852 0.039 Uiso 1 1 calc R U . . .
C25 C 0.57167(13) 0.66527(11) 0.16507(10) 0.0313(2) Uani 1 1 d . . . . .
H25 H 0.675823 0.723825 0.197272 0.038 Uiso 1 1 calc R U . . .
C26 C 0.52006(12) 0.55685(10) 0.22073(9) 0.0256(2) Uani 1 1 d . . . . .
H26 H 0.589372 0.542636 0.291199 0.031 Uiso 1 1 calc R U . . .
C31 C 0.13927(11) 0.35074(10) 0.26376(8) 0.02281(19) Uani 1 1 d . . . . .
C32 C 0.08374(12) 0.46624(11) 0.27627(9) 0.0281(2) Uani 1 1 d . . . . .
H32 H 0.144334 0.547861 0.260911 0.034 Uiso 1 1 calc R U . . .
C33 C -0.05977(13) 0.46379(13) 0.31108(11) 0.0378(3) Uani 1 1 d . . . . .
H33 H -0.095507 0.543779 0.319833 0.045 Uiso 1 1 calc R U . . .
C34 C -0.14992(14) 0.34645(14) 0.33283(12) 0.0443(3) Uani 1 1 d . . . . .
H34 H -0.247930 0.344927 0.356099 0.053 Uiso 1 1 calc R U . . .
C35 C -0.09648(15) 0.23078(14) 0.32048(13) 0.0443(3) Uani 1 1 d . . . . .
H35 H -0.158672 0.149168 0.334582 0.053 Uiso 1 1 calc R U . . .
C36 C 0.04789(13) 0.23301(11) 0.28750(10) 0.0325(2) Uani 1 1 d . . . . .
H36 H 0.084469 0.153262 0.281126 0.039 Uiso 1 1 calc R U . . .
H1 H 0.3987(16) 0.2916(14) 0.3896(12) 0.032(3) Uiso 1 1 d . . . . .
C41 C 0.3912(5) -0.0116(4) 0.4780(4) 0.0891(14) Uani 0.5 1 d G . P A -1
C42 C 0.4588(7) 0.1044(3) 0.5640(3) 0.0939(18) Uani 0.5 1 d G . P A -1
H42 H 0.391733 0.156027 0.590819 0.113 Uiso 0.5 1 calc R U P A -1
C43 C 0.6245(7) 0.1449(3) 0.6108(3) 0.1077(19) Uani 0.5 1 d G . P A -1
H43 H 0.670725 0.224219 0.669535 0.129 Uiso 0.5 1 calc R U P A -1
C44 C 0.7226(5) 0.0695(4) 0.5716(3) 0.103(3) Uani 0.5 1 d G . P A -1
C45 C 0.6550(6) -0.0465(4) 0.4856(3) 0.0922(16) Uani 0.5 1 d G . P A -1
H45 H 0.722093 -0.098121 0.458772 0.111 Uiso 0.5 1 calc R U P A -1
C46 C 0.4893(6) -0.0870(3) 0.4388(3) 0.0860(16) Uani 0.5 1 d G . P A -1
H46 H 0.443102 -0.166316 0.380054 0.103 Uiso 0.5 1 calc R U P A -1
O4 O 0.2274(9) -0.0395(5) 0.4401(5) 0.1130(15) Uani 0.5 1 d . . P A -1
C47 C 0.1559(13) -0.1550(12) 0.3562(10) 0.135(4) Uani 0.5 1 d . . P A -1
H47A H 0.038837 -0.167673 0.336309 0.202 Uiso 0.5 1 calc R U P A -1
H47B H 0.182799 -0.232171 0.390139 0.202 Uiso 0.5 1 calc R U P A -1
H47C H 0.195143 -0.147156 0.282583 0.202 Uiso 0.5 1 calc R U P A -1
C48 C 0.9152(14) 0.1182(12) 0.6210(9) 0.146(4) Uani 0.5 1 d . . P A -1
H48A H 0.965064 0.055712 0.581092 0.219 Uiso 0.5 1 calc R U P A -1
H48B H 0.944039 0.120310 0.708842 0.219 Uiso 0.5 1 calc R U P A -1
H48C H 0.953664 0.208434 0.603171 0.219 Uiso 0.5 1 calc R U P 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C1 115.46(7) . . ?
C4 N1 H1 108.8(8) . . ?
C1 N1 H1 107.3(8) . . ?
N1 C1 C11 108.70(7) . . ?
N1 C1 C21 109.07(7) . . ?
C11 C1 C21 106.91(7) . . ?
N1 C1 C31 108.16(7) . . ?
C11 C1 C31 110.93(7) . . ?
C21 C1 C31 112.98(7) . . ?
C3 C2 C12 127.16(9) . . ?
C3 C2 H2 116.4 . . ?
C12 C2 H2 116.4 . . ?
C2 C3 C22 126.68(9) . . ?
C2 C3 H3 116.7 . . ?
C22 C3 H3 116.7 . . ?
N1 C4 C4 108.84(9) . 2_666 ?
N1 C4 H4A 109.9 . . ?
C4 C4 H4A 109.9 2_666 . ?
N1 C4 H4B 109.9 . . ?
C4 C4 H4B 109.9 2_666 . ?
H4A C4 H4B 108.3 . . ?
C16 C11 C12 118.52(9) . . ?
C16 C11 C1 121.68(8) . . ?
C12 C11 C1 119.79(8) . . ?
C13 C12 C11 118.87(9) . . ?
C13 C12 C2 116.69(9) . . ?
C11 C12 C2 124.39(9) . . ?
C14 C13 C12 121.77(10) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.30(10) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.06(10) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 121.40(9) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C26 C21 C22 118.40(9) . . ?
C26 C21 C1 120.89(8) . . ?
C22 C21 C1 120.71(8) . . ?
C23 C22 C21 119.06(9) . . ?
C23 C22 C3 117.10(9) . . ?
C21 C22 C3 123.72(9) . . ?
C24 C23 C22 121.45(10) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 119.30(10) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.28(10) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.21(9) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C32 C31 C36 118.08(9) . . ?
C32 C31 C1 122.01(9) . . ?
C36 C31 C1 119.40(9) . . ?
C31 C32 C33 120.84(10) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.50(11) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.31(11) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.46(11) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.78(11) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
O4 C41 C42 113.8(4) . . ?
O4 C41 C46 126.2(4) . . ?
C42 C41 C46 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C48 120.5(5) . . ?
C45 C44 C48 119.4(5) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C41 O4 C47 115.4(8) . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 C4 1.4703(12) . ?
N1 C1 1.4823(11) . ?
N1 H1 0.914(14) . ?
C1 C11 1.5338(12) . ?
C1 C21 1.5349(13) . ?
C1 C31 1.5483(12) . ?
C2 C3 1.3379(15) . ?
C2 C12 1.4599(14) . ?
C2 H2 0.9500 . ?
C3 C22 1.4615(14) . ?
C3 H3 0.9500 . ?
C4 C4 1.5212(18) 2_666 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 C16 1.3978(13) . ?
C11 C12 1.4106(13) . ?
C12 C13 1.4041(14) . ?
C13 C14 1.3793(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.3852(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3905(14) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.3974(13) . ?
C21 C22 1.4093(13) . ?
C22 C23 1.4055(14) . ?
C23 C24 1.3789(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.3843(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.3893(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.3907(14) . ?
C31 C36 1.3921(14) . ?
C32 C33 1.3947(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.3752(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.3924(16) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 O4 1.366(7) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 C48 1.609(13) . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O4 C47 1.378(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C16 H16 N1 0.95 2.37 2.7536(13) 104 . yes
C26 H26 N1 0.95 2.37 2.7500(13) 104 . 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
C4 N1 C1 C11 -171.40(8) . . . . ?
C4 N1 C1 C21 72.37(10) . . . . ?
C4 N1 C1 C31 -50.87(10) . . . . ?
C12 C2 C3 C22 -0.71(17) . . . . ?
C1 N1 C4 C4 -159.14(10) . . . 2_666 ?
N1 C1 C11 C16 -4.80(12) . . . . ?
C21 C1 C11 C16 112.80(9) . . . . ?
C31 C1 C11 C16 -123.60(9) . . . . ?
N1 C1 C11 C12 174.26(8) . . . . ?
C21 C1 C11 C12 -68.14(10) . . . . ?
C31 C1 C11 C12 55.45(11) . . . . ?
C16 C11 C12 C13 3.39(14) . . . . ?
C1 C11 C12 C13 -175.69(8) . . . . ?
C16 C11 C12 C2 -173.73(9) . . . . ?
C1 C11 C12 C2 7.18(14) . . . . ?
C3 C2 C12 C13 -143.44(11) . . . . ?
C3 C2 C12 C11 33.74(16) . . . . ?
C11 C12 C13 C14 -2.76(15) . . . . ?
C2 C12 C13 C14 174.59(10) . . . . ?
C12 C13 C14 C15 0.50(16) . . . . ?
C13 C14 C15 C16 1.06(16) . . . . ?
C14 C15 C16 C11 -0.33(16) . . . . ?
C12 C11 C16 C15 -1.92(14) . . . . ?
C1 C11 C16 C15 177.15(9) . . . . ?
N1 C1 C21 C26 8.11(11) . . . . ?
C11 C1 C21 C26 -109.25(9) . . . . ?
C31 C1 C21 C26 128.44(9) . . . . ?
N1 C1 C21 C22 -172.27(8) . . . . ?
C11 C1 C21 C22 70.37(10) . . . . ?
C31 C1 C21 C22 -51.95(11) . . . . ?
C26 C21 C22 C23 -6.52(13) . . . . ?
C1 C21 C22 C23 173.86(8) . . . . ?
C26 C21 C22 C3 169.31(9) . . . . ?
C1 C21 C22 C3 -10.31(14) . . . . ?
C2 C3 C22 C23 144.78(11) . . . . ?
C2 C3 C22 C21 -31.12(16) . . . . ?
C21 C22 C23 C24 4.40(15) . . . . ?
C3 C22 C23 C24 -171.70(9) . . . . ?
C22 C23 C24 C25 0.32(16) . . . . ?
C23 C24 C25 C26 -2.81(15) . . . . ?
C24 C25 C26 C21 0.53(15) . . . . ?
C22 C21 C26 C25 4.17(14) . . . . ?
C1 C21 C26 C25 -176.21(9) . . . . ?
N1 C1 C31 C32 92.71(10) . . . . ?
C11 C1 C31 C32 -148.16(9) . . . . ?
C21 C1 C31 C32 -28.13(12) . . . . ?
N1 C1 C31 C36 -78.97(10) . . . . ?
C11 C1 C31 C36 40.15(11) . . . . ?
C21 C1 C31 C36 160.19(9) . . . . ?
C36 C31 C32 C33 -0.28(15) . . . . ?
C1 C31 C32 C33 -172.07(9) . . . . ?
C31 C32 C33 C34 -0.51(17) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C33 C34 C35 C36 0.6(2) . . . . ?
C32 C31 C36 C35 1.24(16) . . . . ?
C1 C31 C36 C35 173.25(10) . . . . ?
C34 C35 C36 C31 -1.43(19) . . . . ?
O4 C41 C42 C43 179.9(4) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C48 177.6(5) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C48 C44 C45 C46 -177.6(5) . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
O4 C41 C46 C45 -179.9(5) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C42 C41 O4 C47 -179.0(6) . . . . ?
C46 C41 O4 C47 0.9(9) . . . . ?
