#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:21:59 +0200 (Mon 05 de Jun de 2023) $
#$Revision: 284256 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/65/7246543.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_7246543
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 3-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
;
2023-02-17 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                96.485(2)
_cell_angle_beta                 102.370(2)
_cell_angle_gamma                102.734(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8540(4)
_cell_length_b                   10.4874(5)
_cell_length_c                   11.4956(6)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.43
_cell_volume                     1002.53(9)
_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      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0196
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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            35289
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         1.840
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 3-methylanisole'
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.016(4)
_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   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4954
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0477
_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)+(0.0722P)²+0.2228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4009
_reflns_number_total             4954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00174a1.cif
_cod_data_source_block           ma146
_cod_depositor_comments
'Adding full bibliography for 7246542--7246544.cif.'
_cod_original_cell_volume        1002.53(8)
_cod_database_code               7246543
_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   0.962
_shelx_estimated_absorpt_t_max   0.988
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 0.42305(12) 0.37209(10) 0.36067(8) 0.0352(2) Uani 1 1 d . . . . .
C1 C 0.30798(12) 0.35456(11) 0.24171(9) 0.0302(2) Uani 1 1 d . . . . .
C2 C 0.09079(15) 0.25464(13) -0.00638(11) 0.0420(3) Uani 1 1 d . . . . .
H2 H -0.009207 0.205774 -0.052469 0.050 Uiso 1 1 calc R U . . .
C3 C 0.12134(15) 0.38586(14) -0.00055(11) 0.0424(3) Uani 1 1 d . . . . .
H3 H 0.040762 0.418692 -0.043242 0.051 Uiso 1 1 calc R U . . .
C4 C 0.42181(13) 0.48204(13) 0.45165(10) 0.0375(3) Uani 1 1 d . . . . .
H4A H 0.332847 0.455937 0.487932 0.045 Uiso 1 1 calc R U . . .
H4B H 0.409077 0.558318 0.413659 0.045 Uiso 1 1 calc R U . . .
C11 C 0.30743(13) 0.22451(11) 0.16486(10) 0.0327(2) Uani 1 1 d . . . . .
C12 C 0.19687(14) 0.17923(12) 0.05155(11) 0.0365(3) Uani 1 1 d . . . . .
C13 C 0.19097(17) 0.05579(13) -0.01347(13) 0.0473(3) Uani 1 1 d . . . . .
H13 H 0.115090 0.023605 -0.086532 0.057 Uiso 1 1 calc R U . . .
C14 C 0.29453(19) -0.01881(14) 0.02810(15) 0.0536(4) Uani 1 1 d . . . . .
H14 H 0.288948 -0.100032 -0.016716 0.064 Uiso 1 1 calc R U . . .
C15 C 0.40686(19) 0.02797(14) 0.13698(15) 0.0520(3) Uani 1 1 d . . . . .
H15 H 0.478568 -0.021060 0.164982 0.062 Uiso 1 1 calc R U . . .
C16 C 0.41273(16) 0.14828(13) 0.20468(12) 0.0416(3) Uani 1 1 d . . . . .
H16 H 0.488423 0.178588 0.278052 0.050 Uiso 1 1 calc R U . . .
C21 C 0.36618(13) 0.46662(11) 0.17441(10) 0.0317(2) Uani 1 1 d . . . . .
C22 C 0.26840(14) 0.48337(12) 0.06599(11) 0.0366(3) Uani 1 1 d . . . . .
C23 C 0.31911(18) 0.59502(14) 0.01383(13) 0.0471(3) Uani 1 1 d . . . . .
H23 H 0.251280 0.610466 -0.053945 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4666(2) 0.68195(14) 0.06061(14) 0.0526(4) Uani 1 1 d . . . . .
H24 H 0.498011 0.755311 0.024813 0.063 Uiso 1 1 calc R U . . .
C25 C 0.56767(17) 0.65937(14) 0.16123(14) 0.0501(3) Uani 1 1 d . . . . .
H25 H 0.669523 0.715438 0.191106 0.060 Uiso 1 1 calc R U . . .
C26 C 0.51792(14) 0.55338(12) 0.21797(12) 0.0397(3) Uani 1 1 d . . . . .
H26 H 0.586754 0.539837 0.286177 0.048 Uiso 1 1 calc R U . . .
C31 C 0.14065(13) 0.35077(12) 0.26392(10) 0.0349(3) Uani 1 1 d . . . . .
C32 C 0.04933(17) 0.23483(15) 0.28623(14) 0.0507(3) Uani 1 1 d . . . . .
H32 H 0.083811 0.157357 0.279286 0.061 Uiso 1 1 calc R U . . .
C33 C -0.0939(2) 0.2335(2) 0.31903(18) 0.0706(5) Uani 1 1 d . . . . .
H33 H -0.155296 0.154581 0.331807 0.085 Uiso 1 1 calc R U . . .
C34 C -0.14494(19) 0.3473(2) 0.33258(17) 0.0696(5) Uani 1 1 d . . . . .
H34 H -0.239493 0.346082 0.355867 0.083 Uiso 1 1 calc R U . . .
C35 C -0.05601(18) 0.46225(18) 0.31165(15) 0.0589(4) Uani 1 1 d . . . . .
H35 H -0.090324 0.539639 0.320604 0.071 Uiso 1 1 calc R U . . .
C36 C 0.08585(15) 0.46459(14) 0.27695(12) 0.0430(3) Uani 1 1 d . . . . .
H36 H 0.144739 0.543558 0.262283 0.052 Uiso 1 1 calc R U . . .
H1 H 0.3975(18) 0.2949(16) 0.3907(14) 0.047(4) Uiso 1 1 d . . . . .
O4 O 0.7964(12) 0.0237(9) 0.5443(8) 0.242(4) Uani 0.5 1 d D U P A -1
C41 C 0.6495(11) 0.0290(7) 0.5295(6) 0.190(4) Uani 0.5 1 d G U P A -1
C42 C 0.5311(11) -0.0707(5) 0.4489(5) 0.143(3) Uani 0.5 1 d DG U P A -1
H42 H 0.558604 -0.139233 0.406249 0.172 Uiso 0.5 1 calc R U P A -1
C43 C 0.3717(10) -0.0679(5) 0.4320(6) 0.167(3) Uani 0.5 1 d G U P A -1
C44 C 0.3307(13) 0.0346(7) 0.4957(8) 0.184(4) Uani 0.5 1 d DG U P A -1
H44 H 0.224051 0.036415 0.484418 0.221 Uiso 0.5 1 calc R U P A -1
C45 C 0.4490(17) 0.1342(5) 0.5764(6) 0.216(4) Uani 0.5 1 d G U P A -1
H45 H 0.421555 0.202781 0.619030 0.260 Uiso 0.5 1 calc R U P A -1
C46 C 0.6084(16) 0.1315(4) 0.5933(5) 0.218(4) Uani 0.5 1 d DG U P A -1
H46 H 0.687585 0.198141 0.647252 0.261 Uiso 0.5 1 calc R U P A -1
C47 C 0.929(3) 0.1269(16) 0.6279(15) 0.357(12) Uani 0.5 1 d . U P A -1
H47A H 1.028453 0.105791 0.626437 0.536 Uiso 0.5 1 calc R U P A -1
H47B H 0.929743 0.211463 0.603117 0.536 Uiso 0.5 1 calc R U P A -1
H47C H 0.913654 0.130468 0.708343 0.536 Uiso 0.5 1 calc R U P A -1
C48 C 0.2385(17) -0.1739(11) 0.3447(12) 0.232(6) Uani 0.5 1 d D U P A -1
H48A H 0.283033 -0.238130 0.306958 0.347 Uiso 0.5 1 calc R U P A -1
H48B H 0.165864 -0.216793 0.387771 0.347 Uiso 0.5 1 calc R U P A -1
H48C H 0.182301 -0.133786 0.283919 0.347 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 115.72(9) . . ?
C4 N1 H1 107.8(10) . . ?
C1 N1 H1 106.8(10) . . ?
N1 C1 C21 109.20(9) . . ?
N1 C1 C11 108.76(9) . . ?
C21 C1 C11 106.52(8) . . ?
N1 C1 C31 108.22(9) . . ?
C21 C1 C31 113.04(9) . . ?
C11 C1 C31 111.02(9) . . ?
C3 C2 C12 127.21(11) . . ?
C3 C2 H2 116.4 . . ?
C12 C2 H2 116.4 . . ?
C2 C3 C22 126.71(11) . . ?
C2 C3 H3 116.6 . . ?
C22 C3 H3 116.6 . . ?
N1 C4 C4 109.17(12) . 2_666 ?
N1 C4 H4A 109.8 . . ?
C4 C4 H4A 109.8 2_666 . ?
N1 C4 H4B 109.8 . . ?
C4 C4 H4B 109.8 2_666 . ?
H4A C4 H4B 108.3 . . ?
C16 C11 C12 118.57(11) . . ?
C16 C11 C1 121.74(10) . . ?
C12 C11 C1 119.68(10) . . ?
C13 C12 C11 118.76(12) . . ?
C13 C12 C2 116.81(11) . . ?
C11 C12 C2 124.39(11) . . ?
C14 C13 C12 121.72(13) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.45(12) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.03(13) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 121.37(13) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C26 C21 C22 118.36(11) . . ?
C26 C21 C1 120.96(10) . . ?
C22 C21 C1 120.68(10) . . ?
C23 C22 C21 118.84(12) . . ?
C23 C22 C3 117.49(12) . . ?
C21 C22 C3 123.53(11) . . ?
C24 C23 C22 121.56(13) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.40(13) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.29(13) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.16(12) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C32 C31 C36 117.84(12) . . ?
C32 C31 C1 119.84(11) . . ?
C36 C31 C1 121.85(11) . . ?
C31 C32 C33 120.55(15) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.64(16) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.50(14) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.47(15) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.98(14) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C41 O4 C47 121.8(14) . . ?
O4 C41 C42 118.8(6) . . ?
O4 C41 C46 121.2(6) . . ?
C42 C41 C46 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 C48 118.0(6) . . ?
C42 C43 C48 122.0(6) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
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 . . ?
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 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 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 1.4702(15) . ?
N1 C1 1.4851(14) . ?
N1 H1 0.918(16) . ?
C1 C21 1.5344(15) . ?
C1 C11 1.5375(15) . ?
C1 C31 1.5493(15) . ?
C2 C3 1.3337(19) . ?
C2 C12 1.4593(18) . ?
C2 H2 0.9300 . ?
C3 C22 1.4614(18) . ?
C3 H3 0.9300 . ?
C4 C4 1.520(2) 2_666 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C11 C16 1.3951(17) . ?
C11 C12 1.4104(16) . ?
C12 C13 1.4044(17) . ?
C13 C14 1.376(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.3901(19) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.3977(16) . ?
C21 C22 1.4099(16) . ?
C22 C23 1.4052(18) . ?
C23 C24 1.374(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.3879(19) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.3870(18) . ?
C31 C36 1.3888(18) . ?
C32 C33 1.396(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.364(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.3931(19) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O4 C41 1.290(14) . ?
O4 C47 1.480(15) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 C48 1.516(14) . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
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 0.93 2.38 2.7600(16) 104 . yes
C26 H26 N1 0.93 2.38 2.7572(17) 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 C21 72.44(12) . . . . ?
C4 N1 C1 C11 -171.69(9) . . . . ?
C4 N1 C1 C31 -50.99(13) . . . . ?
C12 C2 C3 C22 -0.3(2) . . . . ?
C1 N1 C4 C4 -160.26(12) . . . 2_666 ?
N1 C1 C11 C16 -4.99(14) . . . . ?
C21 C1 C11 C16 112.59(12) . . . . ?
C31 C1 C11 C16 -123.95(11) . . . . ?
N1 C1 C11 C12 174.25(10) . . . . ?
C21 C1 C11 C12 -68.17(12) . . . . ?
C31 C1 C11 C12 55.29(13) . . . . ?
C16 C11 C12 C13 3.59(17) . . . . ?
C1 C11 C12 C13 -175.68(10) . . . . ?
C16 C11 C12 C2 -173.79(11) . . . . ?
C1 C11 C12 C2 6.94(17) . . . . ?
C3 C2 C12 C13 -143.61(14) . . . . ?
C3 C2 C12 C11 33.8(2) . . . . ?
C11 C12 C13 C14 -2.85(19) . . . . ?
C2 C12 C13 C14 174.72(13) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 C14 C15 C16 1.2(2) . . . . ?
C14 C15 C16 C11 -0.4(2) . . . . ?
C12 C11 C16 C15 -2.06(18) . . . . ?
C1 C11 C16 C15 177.19(11) . . . . ?
N1 C1 C21 C26 9.22(14) . . . . ?
C11 C1 C21 C26 -108.07(11) . . . . ?
C31 C1 C21 C26 129.74(11) . . . . ?
N1 C1 C21 C22 -171.67(9) . . . . ?
C11 C1 C21 C22 71.04(12) . . . . ?
C31 C1 C21 C22 -51.14(13) . . . . ?
C26 C21 C22 C23 -7.35(16) . . . . ?
C1 C21 C22 C23 173.52(10) . . . . ?
C26 C21 C22 C3 168.17(11) . . . . ?
C1 C21 C22 C3 -10.96(17) . . . . ?
C2 C3 C22 C23 144.30(14) . . . . ?
C2 C3 C22 C21 -31.3(2) . . . . ?
C21 C22 C23 C24 5.23(19) . . . . ?
C3 C22 C23 C24 -170.56(12) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C23 C24 C25 C26 -3.0(2) . . . . ?
C24 C25 C26 C21 0.7(2) . . . . ?
C22 C21 C26 C25 4.54(17) . . . . ?
C1 C21 C26 C25 -176.33(11) . . . . ?
N1 C1 C31 C32 -80.05(13) . . . . ?
C21 C1 C31 C32 158.87(11) . . . . ?
C11 C1 C31 C32 39.23(14) . . . . ?
N1 C1 C31 C36 91.93(13) . . . . ?
C21 C1 C31 C36 -29.15(14) . . . . ?
C11 C1 C31 C36 -148.78(11) . . . . ?
C36 C31 C32 C33 0.9(2) . . . . ?
C1 C31 C32 C33 173.17(14) . . . . ?
C31 C32 C33 C34 -1.6(3) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C32 C31 C36 C35 0.19(19) . . . . ?
C1 C31 C36 C35 -171.95(12) . . . . ?
C34 C35 C36 C31 -0.6(2) . . . . ?
C47 O4 C41 C42 179.5(9) . . . . ?
C47 O4 C41 C46 -1.0(13) . . . . ?
O4 C41 C42 C43 179.5(7) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C41 C42 C43 C48 179.7(8) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C48 C43 C44 C45 -179.7(8) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
O4 C41 C46 C45 -179.5(8) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
