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#$Date: 2024-09-06 03:42:49 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716800.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_7716800
loop_
_publ_author_name
'Zardi, Paolo'
'Piękoś, A, Justyna'
'Bravin, Carlo'
'Wurst, Klaus'
'Droghetti, Federico'
'Natali, Mirco'
'Licini, Giulia'
'Zambon, Alfonso'
'Zonta, Cristiano'
_publ_section_title
;
 Novel ligands from direct benzylic functionalisation of
 tris(2-pyridylmethyl)amine.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13831
_journal_page_last               13836
_journal_paper_doi               10.1039/d4dt02022g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C27 H28 N4 O2'
_chemical_formula_weight         440.53
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                98.620(3)
_cell_angle_beta                 106.401(3)
_cell_angle_gamma                97.569(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2591(10)
_cell_length_b                   9.4253(10)
_cell_length_c                   14.7238(16)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.3
_cell_volume                     1198.0(2)
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex III'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-XT-2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40341
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.412
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2014/5)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.133(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0475
_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)+(0.0665P)²+0.2714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3679
_reflns_number_total             4192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02022g2.cif
_cod_data_source_block           2f
_cod_depositor_comments
'Adding full bibliography for 7716800--7716802.cif.'
_cod_database_code               7716800
_shelx_shelxl_version_number     2014/7
_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   0.981
_shelx_estimated_absorpt_t_max   0.985
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
O1 O 0.20199(14) 0.39438(13) 0.76561(9) 0.0644(3) Uani 1 1 d D . . . .
H1O H 0.272(2) 0.368(2) 0.7456(15) 0.085(7) Uiso 1 1 d D . . . .
N1 N 0.48270(13) 0.51135(12) 0.76615(8) 0.0450(3) Uani 1 1 d . . . . .
N2 N 0.55471(15) 0.70500(14) 0.97732(9) 0.0555(3) Uani 1 1 d . . . . .
N3 N 0.51661(17) 0.20881(15) 0.73582(10) 0.0640(4) Uani 1 1 d . . . . .
N4 N 0.4268(2) 0.71041(17) 0.58128(11) 0.0856(5) Uani 1 1 d . . . . .
C1 C 0.39871(15) 0.61001(14) 0.80944(9) 0.0421(3) Uani 1 1 d . . . . .
H1 H 0.3442 0.6558 0.7577 0.051 Uiso 1 1 calc R U . . .
C2 C 0.50035(15) 0.73369(14) 0.88912(10) 0.0427(3) Uani 1 1 d . . . . .
C3 C 0.53955(18) 0.86905(16) 0.86826(12) 0.0537(4) Uani 1 1 d . . . . .
H3 H 0.4983 0.8865 0.8065 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6397(2) 0.97742(17) 0.93936(14) 0.0650(5) Uani 1 1 d . . . . .
H4 H 0.6675 1.0689 0.9264 0.078 Uiso 1 1 calc R U . . .
C5 C 0.69801(19) 0.94898(18) 1.02939(14) 0.0651(5) Uani 1 1 d . . . . .
H5 H 0.7672 1.0200 1.0787 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6520(2) 0.81284(18) 1.04546(12) 0.0635(4) Uani 1 1 d . . . . .
H6 H 0.6907 0.7945 1.1072 0.076 Uiso 1 1 calc R U . . .
C7 C 0.59330(17) 0.45085(16) 0.83519(10) 0.0497(4) Uani 1 1 d . . . . .
H7A H 0.5503 0.4259 0.8849 0.060 Uiso 1 1 calc R U . . .
H7B H 0.6855 0.5238 0.8661 0.060 Uiso 1 1 calc R U . . .
C8 C 0.63336(17) 0.31695(16) 0.78569(10) 0.0493(4) Uani 1 1 d . . . . .
C9 C 0.7832(2) 0.3069(2) 0.79279(13) 0.0623(4) Uani 1 1 d . . . . .
H9 H 0.8619 0.3847 0.8273 0.075 Uiso 1 1 calc R U . . .
C10 C 0.8158(3) 0.1812(3) 0.74853(16) 0.0836(6) Uani 1 1 d . . . . .
H10 H 0.9164 0.1725 0.7531 0.100 Uiso 1 1 calc R U . . .
C11 C 0.6977(3) 0.0696(2) 0.69785(16) 0.0863(7) Uani 1 1 d . . . . .
H11 H 0.7160 -0.0170 0.6675 0.104 Uiso 1 1 calc R U . . .
C12 C 0.5525(3) 0.08791(19) 0.69268(14) 0.0785(6) Uani 1 1 d . . . . .
H12 H 0.4727 0.0119 0.6569 0.094 Uiso 1 1 calc R U . . .
C13 C 0.54852(17) 0.57421(17) 0.69830(11) 0.0531(4) Uani 1 1 d . . . . .
H13A H 0.6182 0.5145 0.6812 0.064 Uiso 1 1 calc R U . . .
H13B H 0.6068 0.6712 0.7293 0.064 Uiso 1 1 calc R U . . .
C14 C 0.42680(19) 0.58345(16) 0.60826(10) 0.0518(4) Uani 1 1 d . . . . .
C15 C 0.3211(3) 0.4626(2) 0.55579(14) 0.0832(6) Uani 1 1 d . . . . .
H15 H 0.3259 0.3735 0.5753 0.100 Uiso 1 1 calc R U . . .
C16 C 0.2082(3) 0.4717(3) 0.47453(15) 0.1018(8) Uani 1 1 d . . . . .
H16 H 0.1351 0.3900 0.4393 0.122 Uiso 1 1 calc R U . . .
C17 C 0.2053(3) 0.6021(3) 0.44665(15) 0.0969(7) Uani 1 1 d . . . . .
H17 H 0.1300 0.6126 0.3922 0.116 Uiso 1 1 calc R U . . .
C18 C 0.3144(4) 0.7154(3) 0.50002(17) 0.1101(9) Uani 1 1 d . . . . .
H18 H 0.3131 0.8043 0.4798 0.132 Uiso 1 1 calc R U . . .
C19 C 0.27477(16) 0.52048(15) 0.83938(10) 0.0469(3) Uani 1 1 d . . . . .
H19 H 0.3224 0.4901 0.9000 0.056 Uiso 1 1 calc R U . . .
C20 C 0.15577(15) 0.60893(16) 0.85270(10) 0.0481(4) Uani 1 1 d . . . . .
C21 C 0.07052(18) 0.6647(2) 0.77712(12) 0.0639(5) Uani 1 1 d . . . . .
H21 H 0.0860 0.6458 0.7171 0.077 Uiso 1 1 calc R U . . .
C22 C -0.0367(2) 0.7476(2) 0.78990(15) 0.0776(6) Uani 1 1 d . . . . .
H22 H -0.0926 0.7846 0.7387 0.093 Uiso 1 1 calc R U . . .
C23 C -0.0611(2) 0.7756(2) 0.87758(16) 0.0796(6) Uani 1 1 d . . . . .
H23 H -0.1335 0.8316 0.8861 0.096 Uiso 1 1 calc R U . . .
C24 C 0.0206(2) 0.7215(2) 0.95230(14) 0.0758(6) Uani 1 1 d . . . . .
H24 H 0.0036 0.7403 1.0119 0.091 Uiso 1 1 calc R U . . .
C25 C 0.12828(18) 0.6389(2) 0.94047(12) 0.0610(4) Uani 1 1 d . . . . .
H25 H 0.1835 0.6026 0.9923 0.073 Uiso 1 1 calc R U . . .
O2 O 0.9062(5) -0.0592(5) 0.5463(4) 0.1985(16) Uani 1 1 d . . . . .
C26 C 0.8813(6) -0.0983(5) 0.4485(6) 0.202(3) Uani 1 1 d . . . . .
H26A H 0.7721 -0.1273 0.4161 0.242 Uiso 1 1 calc R U . . .
H26B H 0.9288 -0.1819 0.4361 0.242 Uiso 1 1 calc R U . . .
C27 C 0.9401(8) 0.0152(8) 0.4102(4) 0.1861(18) Uani 1 1 d . . . . .
H27A H 0.9201 -0.0175 0.3414 0.223 Uiso 1 1 calc R U . . .
H27B H 0.8888 0.0971 0.4192 0.223 Uiso 1 1 calc R 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'
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
C19 O1 H1O 105.2(16) . . ?
C13 N1 C7 112.60(11) . . ?
C13 N1 C1 112.35(11) . . ?
C7 N1 C1 114.97(11) . . ?
C2 N2 C6 117.13(14) . . ?
C8 N3 C12 116.52(16) . . ?
C14 N4 C18 116.48(19) . . ?
N1 C1 C2 114.26(11) . . ?
N1 C1 C19 109.75(11) . . ?
C2 C1 C19 113.54(11) . . ?
N1 C1 H1 106.2 . . ?
C2 C1 H1 106.2 . . ?
C19 C1 H1 106.2 . . ?
N2 C2 C3 122.15(13) . . ?
N2 C2 C1 117.88(12) . . ?
C3 C2 C1 119.91(13) . . ?
C4 C3 C2 119.49(16) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 118.99(15) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 118.41(15) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 123.81(17) . . ?
N2 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
N1 C7 C8 111.04(11) . . ?
N1 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 122.24(15) . . ?
N3 C8 C7 116.46(13) . . ?
C9 C8 C7 121.30(14) . . ?
C10 C9 C8 119.65(19) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 118.7(2) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C12 C11 C10 118.49(18) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N3 C12 C11 124.4(2) . . ?
N3 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N1 C13 C14 111.65(12) . . ?
N1 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 C15 121.54(17) . . ?
N4 C14 C13 117.94(15) . . ?
C15 C14 C13 120.52(15) . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 118.6(2) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 117.8(2) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 N4 125.0(2) . . ?
C17 C18 H18 117.5 . . ?
N4 C18 H18 117.5 . . ?
O1 C19 C20 108.75(11) . . ?
O1 C19 C1 109.05(11) . . ?
C20 C19 C1 110.79(12) . . ?
O1 C19 H19 109.4 . . ?
C20 C19 H19 109.4 . . ?
C1 C19 H19 109.4 . . ?
C25 C20 C21 117.61(15) . . ?
C25 C20 C19 121.44(14) . . ?
C21 C20 C19 120.95(13) . . ?
C22 C21 C20 120.86(17) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.20(18) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.87(18) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.45(18) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 121.02(17) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C27 O2 C26 107.9(4) 2_756 . ?
O2 C26 C27 112.4(4) . . ?
O2 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
O2 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
O2 C27 C26 111.1(5) 2_756 . ?
O2 C27 H27A 109.4 2_756 . ?
C26 C27 H27A 109.4 . . ?
O2 C27 H27B 109.4 2_756 . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
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
O1 C19 1.4266(17) . ?
O1 H1O 0.835(16) . ?
N1 C13 1.4651(19) . ?
N1 C7 1.4653(18) . ?
N1 C1 1.4725(17) . ?
N2 C2 1.3359(19) . ?
N2 C6 1.339(2) . ?
N3 C8 1.336(2) . ?
N3 C12 1.347(2) . ?
N4 C14 1.316(2) . ?
N4 C18 1.358(3) . ?
C1 C2 1.5161(18) . ?
C1 C19 1.5379(19) . ?
C1 H1 0.9800 . ?
C2 C3 1.383(2) . ?
C3 C4 1.372(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.504(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.379(2) . ?
C9 C10 1.376(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.501(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.366(3) . ?
C15 C16 1.371(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.340(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.504(2) . ?
C19 H19 0.9800 . ?
C20 C25 1.382(2) . ?
C20 C21 1.388(2) . ?
C21 C22 1.377(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.357(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O2 C27 1.363(6) 2_756 ?
O2 C26 1.376(7) . ?
C26 C27 1.400(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O2 1.363(6) 2_756 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
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
O1 H1O N1 0.835(16) 2.14(2) 2.6836(17) 122.4(19) .
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
C13 N1 C1 C2 -77.48(14) . . . . ?
C7 N1 C1 C2 53.05(15) . . . . ?
C13 N1 C1 C19 153.67(12) . . . . ?
C7 N1 C1 C19 -75.81(14) . . . . ?
C6 N2 C2 C3 -1.1(2) . . . . ?
C6 N2 C2 C1 175.91(13) . . . . ?
N1 C1 C2 N2 -81.18(15) . . . . ?
C19 C1 C2 N2 45.74(17) . . . . ?
N1 C1 C2 C3 95.90(15) . . . . ?
C19 C1 C2 C3 -137.18(14) . . . . ?
N2 C2 C3 C4 1.3(2) . . . . ?
C1 C2 C3 C4 -175.65(13) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C2 N2 C6 C5 -0.1(3) . . . . ?
C4 C5 C6 N2 1.1(3) . . . . ?
C13 N1 C7 C8 -68.73(15) . . . . ?
C1 N1 C7 C8 160.86(11) . . . . ?
C12 N3 C8 C9 0.3(2) . . . . ?
C12 N3 C8 C7 -179.01(14) . . . . ?
N1 C7 C8 N3 -56.03(17) . . . . ?
N1 C7 C8 C9 124.66(15) . . . . ?
N3 C8 C9 C10 -0.9(3) . . . . ?
C7 C8 C9 C10 178.35(16) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C8 N3 C12 C11 0.8(3) . . . . ?
C10 C11 C12 N3 -1.2(3) . . . . ?
C7 N1 C13 C14 158.53(12) . . . . ?
C1 N1 C13 C14 -69.75(15) . . . . ?
C18 N4 C14 C15 1.4(3) . . . . ?
C18 N4 C14 C13 -179.46(19) . . . . ?
N1 C13 C14 N4 127.27(16) . . . . ?
N1 C13 C14 C15 -53.6(2) . . . . ?
N4 C14 C15 C16 -2.1(3) . . . . ?
C13 C14 C15 C16 178.8(2) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 N4 -1.3(4) . . . . ?
C14 N4 C18 C17 0.3(4) . . . . ?
N1 C1 C19 O1 -41.65(15) . . . . ?
C2 C1 C19 O1 -170.89(11) . . . . ?
N1 C1 C19 C20 -161.31(11) . . . . ?
C2 C1 C19 C20 69.44(15) . . . . ?
O1 C19 C20 C25 120.47(15) . . . . ?
C1 C19 C20 C25 -119.69(15) . . . . ?
O1 C19 C20 C21 -60.15(18) . . . . ?
C1 C19 C20 C21 59.68(17) . . . . ?
C25 C20 C21 C22 0.4(2) . . . . ?
C19 C20 C21 C22 -178.97(16) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C20 -0.1(3) . . . . ?
C21 C20 C25 C24 -0.2(2) . . . . ?
C19 C20 C25 C24 179.16(15) . . . . ?
C27 O2 C26 C27 -57.1(7) 2_756 . . . ?
O2 C26 C27 O2 58.9(7) . . . 2_756 ?
