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#$Date: 2020-04-04 07:27:45 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/81/4038133.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_4038133
loop_
_publ_author_name
'Górski, Krzysztof'
'Mech-Piskorz, Justyna'
'Leśniewska, Barbara'
'Pietraszkiewicz, Oksana'
'Pietraszkiewicz, Marek'
_publ_section_title
;
 Toward Soluble 5,10-Diheterotruxenes: Synthesis and Reactivity of
 5,10-Dioxatruxenes, 5,10-Dithiatruxenes, and 5,10-Diazatruxenes.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4672
_journal_page_last               4681
_journal_paper_doi               10.1021/acs.joc.9b03387
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         '2(C29 H24 N2), C H4 O'
_chemical_formula_sum            'C59 H52 N4 O'
_chemical_formula_weight         833.05
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.0545(5)
_cell_length_b                   28.0545(5)
_cell_length_c                   5.2665(2)
_cell_measurement_reflns_used    3742
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      68.3040
_cell_measurement_theta_min      3.0970
_cell_volume                     4145.03(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7645
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.327
_diffrn_reflns_theta_min         3.151
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 1368 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3687
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0422
_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)+(0.0532P)²+2.2528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                3481
_reflns_number_total             3816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03387_si_001.cif
_cod_data_source_block           kg_net_net_c_meoh_benzen
_cod_depositor_comments
'Adding full bibliography for 4038128--4038135.cif.'
_cod_original_cell_volume        4145.0(2)
_cod_database_code               4038133
_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   0.914
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
C1 C 0.36855(9) 0.25658(10) 1.2592(5) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.40196(9) 0.29083(9) 1.1878(5) 0.0258(6) Uani 1 1 d . . . . .
C3 C 0.41097(9) 0.33818(9) 1.2830(5) 0.0263(6) Uani 1 1 d . . . . .
C4 C 0.39246(10) 0.36543(10) 1.4826(6) 0.0320(6) Uani 1 1 d . . . . .
H4 H 0.368490 0.352848 1.591004 0.038 Uiso 1 1 calc R U . . .
C5 C 0.40992(10) 0.41138(10) 1.5188(6) 0.0340(7) Uani 1 1 d . . . . .
H5 H 0.397763 0.430395 1.653330 0.041 Uiso 1 1 calc R U . . .
C6 C 0.44499(10) 0.42969(10) 1.3599(7) 0.0346(7) Uani 1 1 d . . . . .
H6 H 0.456019 0.461289 1.387545 0.042 Uiso 1 1 calc R U . . .
C7 C 0.46439(10) 0.40343(10) 1.1627(7) 0.0338(6) Uani 1 1 d . . . . .
H7 H 0.488542 0.416250 1.056303 0.041 Uiso 1 1 calc R U . . .
C8 C 0.44690(9) 0.35723(10) 1.1270(6) 0.0294(6) Uani 1 1 d . . . . .
C9 C 0.43304(9) 0.28236(10) 0.9816(6) 0.0259(6) Uani 1 1 d . . . . .
C10 C 0.43286(9) 0.23766(10) 0.8564(5) 0.0262(5) Uani 1 1 d . . . . .
C11 C 0.46014(9) 0.21453(10) 0.6545(5) 0.0267(5) Uani 1 1 d . . . . .
C12 C 0.49693(10) 0.22737(11) 0.4848(6) 0.0313(6) Uani 1 1 d . . . . .
H12 H 0.509723 0.258715 0.489063 0.038 Uiso 1 1 calc R U . . .
C13 C 0.51448(10) 0.19446(11) 0.3120(6) 0.0337(7) Uani 1 1 d . . . . .
H13 H 0.538815 0.203640 0.196420 0.040 Uiso 1 1 calc R U . . .
C14 C 0.49683(11) 0.14822(12) 0.3062(6) 0.0353(7) Uani 1 1 d . . . . .
H14 H 0.509537 0.126012 0.188021 0.042 Uiso 1 1 calc R U . . .
C15 C 0.46106(10) 0.13406(11) 0.4700(6) 0.0343(6) Uani 1 1 d . . . . .
H15 H 0.449289 0.102312 0.468124 0.041 Uiso 1 1 calc R U . . .
C16 C 0.44280(10) 0.16777(10) 0.6378(6) 0.0294(6) Uani 1 1 d . . . . .
C17 C 0.39870(9) 0.20323(9) 0.9419(5) 0.0256(6) Uani 1 1 d . . . . .
C18 C 0.36410(9) 0.21349(9) 1.1315(5) 0.0258(5) Uani 1 1 d . . . . .
C19 C 0.32024(9) 0.18954(10) 1.2257(5) 0.0259(6) Uani 1 1 d . . . . .
C20 C 0.29287(10) 0.15140(10) 1.1393(6) 0.0293(6) Uani 1 1 d . . . . .
H20 H 0.302828 0.133723 0.994817 0.035 Uiso 1 1 calc R U . . .
C21 C 0.25068(10) 0.13915(10) 1.2655(6) 0.0313(6) Uani 1 1 d . . . . .
H21 H 0.232083 0.113150 1.205982 0.038 Uiso 1 1 calc R U . . .
C22 C 0.23582(10) 0.16467(10) 1.4768(6) 0.0326(6) Uani 1 1 d . . . . .
H22 H 0.207652 0.155543 1.564351 0.039 Uiso 1 1 calc R U . . .
C23 C 0.26200(11) 0.20338(10) 1.5599(6) 0.0329(6) Uani 1 1 d . . . . .
H23 H 0.251799 0.221063 1.703825 0.039 Uiso 1 1 calc R U . . .
C24 C 0.30294(10) 0.21615(9) 1.4330(5) 0.0271(6) Uani 1 1 d . . . . .
C25 C 0.33263(9) 0.26009(9) 1.4700(5) 0.0271(6) Uani 1 1 d . . . . .
H25A H 0.348381 0.259993 1.638201 0.032 Uiso 1 1 calc R U . . .
H25B H 0.313081 0.289314 1.453603 0.032 Uiso 1 1 calc R U . . .
C26 C 0.49873(10) 0.33189(10) 0.7675(6) 0.0303(6) Uani 1 1 d D . . . .
C27 C 0.54561(10) 0.31160(11) 0.8634(7) 0.0375(7) Uani 1 1 d . . . . .
H27A H 0.542155 0.277241 0.891613 0.056 Uiso 1 1 calc R U . . .
H27B H 0.554289 0.327197 1.023327 0.056 Uiso 1 1 calc R U . . .
H27C H 0.570622 0.317260 0.737015 0.056 Uiso 1 1 calc R U . . .
C28 C 0.38900(10) 0.11343(10) 0.8749(5) 0.0294(6) Uani 1 1 d . . . . .
H28A H 0.371967 0.115052 1.039297 0.035 Uiso 1 1 calc R U . . .
H28B H 0.416789 0.092084 0.897083 0.035 Uiso 1 1 calc R U . . .
C29 C 0.35592(11) 0.09211(10) 0.6768(6) 0.0337(6) Uani 1 1 d . . . . .
H29A H 0.373504 0.087228 0.518086 0.051 Uiso 1 1 calc R U . . .
H29B H 0.329208 0.113887 0.646533 0.051 Uiso 1 1 calc R U . . .
H29C H 0.343723 0.061454 0.737922 0.051 Uiso 1 1 calc R U . . .
N1 N 0.46004(8) 0.32369(8) 0.9467(5) 0.0279(5) Uani 1 1 d . . . . .
N2 N 0.40608(8) 0.16121(8) 0.8087(5) 0.0287(5) Uani 1 1 d . . . . .
H26A H 0.4909(11) 0.3198(11) 0.606(4) 0.034 Uiso 1 1 d D U . . .
H26B H 0.5022(11) 0.3656(12) 0.738(7) 0.034 Uiso 1 1 d . U . . .
O1M O 0.500000 0.000000 0.611(4) 0.302(9) Uiso 1 2 d S . P . .
C1M C 0.500000 0.000000 0.360(5) 0.222(9) Uiso 1 2 d S . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C18 C1 C2 122.0(3) . . ?
C18 C1 C25 110.8(2) . . ?
C2 C1 C25 127.2(2) . . ?
C1 C2 C9 120.4(2) . . ?
C1 C2 C3 131.2(3) . . ?
C9 C2 C3 108.3(2) . . ?
C4 C3 C8 119.8(3) . . ?
C4 C3 C2 134.4(3) . . ?
C8 C3 C2 105.8(2) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 117.1(3) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
N1 C8 C7 128.9(3) . . ?
N1 C8 C3 109.4(2) . . ?
C7 C8 C3 121.7(3) . . ?
N1 C9 C2 107.2(2) . . ?
N1 C9 C10 132.5(3) . . ?
C2 C9 C10 120.3(2) . . ?
C9 C10 C17 116.9(2) . . ?
C9 C10 C11 136.8(3) . . ?
C17 C10 C11 106.2(2) . . ?
C16 C11 C12 116.9(3) . . ?
C16 C11 C10 106.2(2) . . ?
C12 C11 C10 136.9(3) . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 117.9(3) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
N2 C16 C15 126.7(3) . . ?
N2 C16 C11 110.1(2) . . ?
C15 C16 C11 123.2(3) . . ?
N2 C17 C18 129.0(2) . . ?
N2 C17 C10 108.3(2) . . ?
C18 C17 C10 122.7(2) . . ?
C1 C18 C17 117.0(2) . . ?
C1 C18 C19 107.8(2) . . ?
C17 C18 C19 135.0(3) . . ?
C20 C19 C24 118.0(3) . . ?
C20 C19 C18 133.9(3) . . ?
C24 C19 C18 107.7(2) . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 121.7(3) . . ?
C23 C24 C25 127.9(3) . . ?
C19 C24 C25 110.2(2) . . ?
C24 C25 C1 102.8(2) . . ?
C24 C25 H25A 111.2 . . ?
C1 C25 H25A 111.2 . . ?
C24 C25 H25B 111.2 . . ?
C1 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
N1 C26 C27 111.7(2) . . ?
N1 C26 H26A 111(2) . . ?
C27 C26 H26A 112(2) . . ?
N1 C26 H26B 110(2) . . ?
C27 C26 H26B 110(2) . . ?
H26A C26 H26B 103(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 C29 113.4(2) . . ?
N2 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N2 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 N1 C9 109.2(2) . . ?
C8 N1 C26 122.3(2) . . ?
C9 N1 C26 128.3(2) . . ?
C16 N2 C17 109.1(2) . . ?
C16 N2 C28 121.4(2) . . ?
C17 N2 C28 127.5(2) . . ?
C1M O1M O1M 180.0 . 7_556 ?
C1M C1M O1M 180.0 7 . ?
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
C1 C18 1.389(4) . ?
C1 C2 1.394(4) . ?
C1 C25 1.502(4) . ?
C2 C9 1.413(4) . ?
C2 C3 1.442(4) . ?
C3 C4 1.400(4) . ?
C3 C8 1.406(4) . ?
C4 C5 1.392(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 H7 0.9500 . ?
C8 N1 1.387(4) . ?
C9 N1 1.397(3) . ?
C9 C10 1.417(4) . ?
C10 C17 1.433(4) . ?
C10 C11 1.462(4) . ?
C11 C16 1.402(4) . ?
C11 C12 1.412(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 N2 1.380(4) . ?
C17 N2 1.387(3) . ?
C17 C18 1.422(4) . ?
C18 C19 1.487(4) . ?
C19 C20 1.393(4) . ?
C19 C24 1.409(4) . ?
C20 C21 1.401(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.501(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N1 1.457(4) . ?
C26 C27 1.519(4) . ?
C26 H26A 0.942(13) . ?
C26 H26B 0.96(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N2 1.465(3) . ?
C28 C29 1.519(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O1M C1M 1.32(2) . ?
O1M O1M 1.47(4) 7_556 ?
C1M C1M 1.16(5) 7 ?
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
C18 C1 C2 C9 -0.6(4) . . . . ?
C25 C1 C2 C9 -179.1(3) . . . . ?
C18 C1 C2 C3 176.3(3) . . . . ?
C25 C1 C2 C3 -2.2(5) . . . . ?
C1 C2 C3 C4 4.2(5) . . . . ?
C9 C2 C3 C4 -178.6(3) . . . . ?
C1 C2 C3 C8 -176.2(3) . . . . ?
C9 C2 C3 C8 1.0(3) . . . . ?
C8 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 C5 -179.6(3) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C7 C8 N1 -179.8(3) . . . . ?
C6 C7 C8 C3 0.4(4) . . . . ?
C4 C3 C8 N1 179.0(2) . . . . ?
C2 C3 C8 N1 -0.7(3) . . . . ?
C4 C3 C8 C7 -1.1(4) . . . . ?
C2 C3 C8 C7 179.2(3) . . . . ?
C1 C2 C9 N1 176.5(2) . . . . ?
C3 C2 C9 N1 -1.0(3) . . . . ?
C1 C2 C9 C10 -4.4(4) . . . . ?
C3 C2 C9 C10 178.0(2) . . . . ?
N1 C9 C10 C17 -178.6(3) . . . . ?
C2 C9 C10 C17 2.6(4) . . . . ?
N1 C9 C10 C11 3.2(5) . . . . ?
C2 C9 C10 C11 -175.5(3) . . . . ?
C9 C10 C11 C16 175.7(3) . . . . ?
C17 C10 C11 C16 -2.6(3) . . . . ?
C9 C10 C11 C12 -4.6(6) . . . . ?
C17 C10 C11 C12 177.1(3) . . . . ?
C16 C11 C12 C13 -0.1(4) . . . . ?
C10 C11 C12 C13 -179.9(3) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 N2 177.5(3) . . . . ?
C14 C15 C16 C11 -2.4(5) . . . . ?
C12 C11 C16 N2 -177.9(2) . . . . ?
C10 C11 C16 N2 1.9(3) . . . . ?
C12 C11 C16 C15 2.0(4) . . . . ?
C10 C11 C16 C15 -178.2(3) . . . . ?
C9 C10 C17 N2 -176.2(2) . . . . ?
C11 C10 C17 N2 2.5(3) . . . . ?
C9 C10 C17 C18 4.1(4) . . . . ?
C11 C10 C17 C18 -177.3(2) . . . . ?
C2 C1 C18 C17 6.9(4) . . . . ?
C25 C1 C18 C17 -174.3(2) . . . . ?
C2 C1 C18 C19 -170.2(2) . . . . ?
C25 C1 C18 C19 8.6(3) . . . . ?
N2 C17 C18 C1 171.6(3) . . . . ?
C10 C17 C18 C1 -8.8(4) . . . . ?
N2 C17 C18 C19 -12.3(5) . . . . ?
C10 C17 C18 C19 167.3(3) . . . . ?
C1 C18 C19 C20 165.5(3) . . . . ?
C17 C18 C19 C20 -10.9(5) . . . . ?
C1 C18 C19 C24 -7.8(3) . . . . ?
C17 C18 C19 C24 175.8(3) . . . . ?
C24 C19 C20 C21 -3.0(4) . . . . ?
C18 C19 C20 C21 -175.7(3) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C23 1.9(5) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 C19 -2.8(4) . . . . ?
C22 C23 C24 C25 171.2(3) . . . . ?
C20 C19 C24 C23 4.5(4) . . . . ?
C18 C19 C24 C23 179.0(3) . . . . ?
C20 C19 C24 C25 -170.5(2) . . . . ?
C18 C19 C24 C25 4.0(3) . . . . ?
C23 C24 C25 C1 -173.7(3) . . . . ?
C19 C24 C25 C1 0.9(3) . . . . ?
C18 C1 C25 C24 -5.9(3) . . . . ?
C2 C1 C25 C24 172.7(3) . . . . ?
C7 C8 N1 C9 -179.9(3) . . . . ?
C3 C8 N1 C9 0.0(3) . . . . ?
C7 C8 N1 C26 4.1(4) . . . . ?
C3 C8 N1 C26 -176.0(2) . . . . ?
C2 C9 N1 C8 0.6(3) . . . . ?
C10 C9 N1 C8 -178.2(3) . . . . ?
C2 C9 N1 C26 176.3(3) . . . . ?
C10 C9 N1 C26 -2.5(5) . . . . ?
C27 C26 N1 C8 94.3(3) . . . . ?
C27 C26 N1 C9 -80.9(4) . . . . ?
C15 C16 N2 C17 179.7(3) . . . . ?
C11 C16 N2 C17 -0.3(3) . . . . ?
C15 C16 N2 C28 14.7(4) . . . . ?
C11 C16 N2 C28 -165.4(2) . . . . ?
C18 C17 N2 C16 178.3(3) . . . . ?
C10 C17 N2 C16 -1.4(3) . . . . ?
C18 C17 N2 C28 -17.8(5) . . . . ?
C10 C17 N2 C28 162.5(3) . . . . ?
C29 C28 N2 C16 -79.3(3) . . . . ?
C29 C28 N2 C17 118.7(3) . . . . ?
