#------------------------------------------------------------------------------
#$Date: 2021-01-02 04:31:03 +0200 (Sat, 02 Jan 2021) $
#$Revision: 260359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242017.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_7242017
loop_
_publ_author_name
'Tripathi, Suparna'
'Islam, Samiul'
'Seth, Saikat Kumar'
'Bauzá, Antonio'
'Frontera, Antonio'
'Mukhopadhyay, Subrata'
_publ_section_title
;
 Supramolecular assemblies involving salt bridges: DFT and X-ray evidence
 of bipolarity
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              8171
_journal_page_last               8181
_journal_paper_doi               10.1039/D0CE01356K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C14 H8 O5, 2(C6 H9 N2), H2O'
_chemical_formula_sum            'C26 H28 N4 O6'
_chemical_formula_weight         492.52
_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-2018/1
_audit_update_record
;
2018-03-20 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.019(3)
_cell_angle_beta                 92.555(2)
_cell_angle_gamma                107.022(4)
_cell_formula_units_Z            2
_cell_length_a                   6.855(4)
_cell_length_b                   7.642(3)
_cell_length_c                   24.281(4)
_cell_measurement_reflns_used    2240
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     1214.9(9)
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_molecular_graphics
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae et al., 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11530
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.679
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4260
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0339
_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)+(0.0461P)²+0.3636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3764
_reflns_number_total             4260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01356k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7242017
_shelx_shelxl_version_number     2018/1
_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.
;
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 0.17471(14) -0.11397(13) 0.43680(4) 0.0272(2) Uani 1 1 d . . . . .
O2 O -0.16095(14) -0.16123(13) 0.43973(4) 0.0279(2) Uani 1 1 d . . . . .
O3 O -0.00512(16) 0.12972(13) 0.19517(4) 0.0314(2) Uani 1 1 d . . . . .
O4 O 0.41251(17) 0.87283(13) 0.07976(4) 0.0354(3) Uani 1 1 d . . . . .
O5 O 0.46113(15) 0.98247(13) 0.16571(4) 0.0302(2) Uani 1 1 d . . . . .
C1 C 0.00306(19) -0.11340(16) 0.41539(5) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.00027(19) -0.04995(16) 0.35661(5) 0.0216(3) Uani 1 1 d . . . . .
C3 C -0.1713(2) -0.01220(18) 0.33307(6) 0.0254(3) Uani 1 1 d . . . . .
H3A H -0.286482 -0.028270 0.353597 0.031 Uiso 1 1 calc R U . . .
C4 C -0.1729(2) 0.04902(18) 0.27945(6) 0.0278(3) Uani 1 1 d . . . . .
H4 H -0.288042 0.074117 0.263848 0.033 Uiso 1 1 calc R U . . .
C5 C -0.0008(2) 0.07219(17) 0.24951(5) 0.0254(3) Uani 1 1 d . . . . .
C6 C 0.1701(2) 0.03088(19) 0.27115(6) 0.0281(3) Uani 1 1 d . . . . .
H6 H 0.283198 0.043542 0.250026 0.034 Uiso 1 1 calc R U . . .
C7 C 0.1697(2) -0.02968(18) 0.32486(6) 0.0258(3) Uani 1 1 d . . . . .
H7 H 0.284074 -0.057245 0.339973 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1040(2) 0.30761(18) 0.18358(5) 0.0239(3) Uani 1 1 d . . . . .
C9 C 0.1206(2) 0.34706(19) 0.12786(5) 0.0269(3) Uani 1 1 d . . . . .
H9 H 0.067895 0.255364 0.101413 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2160(2) 0.52352(19) 0.11222(5) 0.0266(3) Uani 1 1 d . . . . .
H10 H 0.226020 0.549938 0.074881 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2977(2) 0.66315(18) 0.15078(5) 0.0236(3) Uani 1 1 d . . . . .
C12 C 0.2823(2) 0.62062(18) 0.20626(5) 0.0248(3) Uani 1 1 d . . . . .
H12 H 0.337250 0.711928 0.232691 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1856(2) 0.44327(18) 0.22298(5) 0.0256(3) Uani 1 1 d . . . . .
H13 H 0.175994 0.416243 0.260284 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3989(2) 0.85411(18) 0.13108(5) 0.0243(3) Uani 1 1 d . . . . .
N1 N 0.61857(17) 0.31644(15) 0.12230(4) 0.0254(3) Uani 1 1 d . . . . .
H1 H 0.564716 0.206450 0.133167 0.030 Uiso 1 1 calc R U . . .
N2 N 0.5532(2) 0.20995(16) 0.03314(5) 0.0422(4) Uani 1 1 d . . . . .
H2A H 0.499052 0.102107 0.045601 0.051 Uiso 1 1 calc R U . . .
H2B H 0.558005 0.227111 -0.001836 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6907(2) 0.4526(2) 0.16020(6) 0.0301(3) Uani 1 1 d . . . . .
H15 H 0.680121 0.424843 0.197440 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7780(2) 0.6282(2) 0.14552(6) 0.0328(3) Uani 1 1 d . . . . .
H16 H 0.827057 0.719468 0.172274 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7932(2) 0.67032(19) 0.08917(6) 0.0308(3) Uani 1 1 d . . . . .
C18 C 0.7186(2) 0.53133(19) 0.05135(6) 0.0312(3) Uani 1 1 d . . . . .
H18 H 0.727047 0.557200 0.013952 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6295(2) 0.34989(19) 0.06789(5) 0.0275(3) Uani 1 1 d . . . . .
C20 C 0.8916(3) 0.8627(2) 0.07143(7) 0.0430(4) Uani 1 1 d . . . . .
H20A H 1.036155 0.894622 0.079661 0.064 Uiso 1 1 calc R U . . .
H20B H 0.835322 0.944803 0.090789 0.064 Uiso 1 1 calc R U . . .
H20C H 0.866521 0.871838 0.032478 0.064 Uiso 1 1 calc R U . . .
N3 N 0.80404(16) 0.24500(14) 0.46261(4) 0.0240(3) Uani 1 1 d . . . . .
H3 H 0.822734 0.190968 0.492585 0.029 Uiso 1 1 calc R U . . .
N4 N 1.15273(17) 0.36807(16) 0.46057(5) 0.0291(3) Uani 1 1 d . . . . .
H4A H 1.165265 0.312285 0.490674 0.035 Uiso 1 1 calc R U . . .
H4B H 1.259541 0.434948 0.445315 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6105(2) 0.22071(18) 0.44214(6) 0.0279(3) Uani 1 1 d . . . . .
H21 H 0.501544 0.146983 0.460806 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5737(2) 0.30209(19) 0.39501(6) 0.0284(3) Uani 1 1 d . . . . .
H22 H 0.440471 0.285184 0.381333 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7403(2) 0.41322(18) 0.36677(5) 0.0260(3) Uani 1 1 d . . . . .
C24 C 0.9341(2) 0.43654(18) 0.38805(5) 0.0247(3) Uani 1 1 d . . . . .
H24 H 1.044685 0.509423 0.369750 0.030 Uiso 1 1 calc R U . . .
C25 C 0.9683(2) 0.35093(17) 0.43760(5) 0.0227(3) Uani 1 1 d . . . . .
C26 C 0.6986(3) 0.4999(2) 0.31392(6) 0.0359(4) Uani 1 1 d . . . . .
H26A H 0.634200 0.592595 0.321562 0.054 Uiso 1 1 calc R U . . .
H26B H 0.610085 0.408358 0.289758 0.054 Uiso 1 1 calc R U . . .
H26C H 0.824962 0.554324 0.296592 0.054 Uiso 1 1 calc R U . . .
O6 O 0.43093(15) 0.67824(14) 0.40881(4) 0.0352(3) Uani 1 1 d D . . . .
H6A H 0.367472 0.751534 0.416155 0.042 Uiso 1 1 d DR U . . .
H6B H 0.553352 0.730756 0.416057 0.042 Uiso 1 1 d DR 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
C8 O3 C5 118.09(10) . . ?
O2 C1 O1 124.37(12) . . ?
O2 C1 C2 118.93(11) . . ?
O1 C1 C2 116.70(11) . . ?
C3 C2 C7 118.91(12) . . ?
C3 C2 C1 120.73(12) . . ?
C7 C2 C1 120.36(12) . . ?
C4 C3 C2 120.81(13) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C5 C4 C3 118.90(13) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.71(13) . . ?
C4 C5 O3 118.59(12) . . ?
C6 C5 O3 119.62(12) . . ?
C5 C6 C7 118.71(13) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C2 120.91(13) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O3 C8 C13 124.52(12) . . ?
O3 C8 C9 115.01(12) . . ?
C13 C8 C9 120.41(12) . . ?
C10 C9 C8 119.25(12) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 121.71(12) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 118.23(12) . . ?
C12 C11 C14 122.53(12) . . ?
C10 C11 C14 119.25(12) . . ?
C11 C12 C13 120.99(12) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 119.40(12) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O5 C14 O4 124.38(12) . . ?
O5 C14 C11 119.31(11) . . ?
O4 C14 C11 116.31(12) . . ?
C19 N1 C15 121.26(12) . . ?
C19 N1 H1 119.4 . . ?
C15 N1 H1 119.4 . . ?
C19 N2 H2A 120.0 . . ?
C19 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
N1 C15 C16 121.97(13) . . ?
N1 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 119.00(13) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 118.35(13) . . ?
C18 C17 C20 121.20(14) . . ?
C16 C17 C20 120.44(13) . . ?
C17 C18 C19 121.34(13) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
N2 C19 N1 117.90(12) . . ?
N2 C19 C18 124.02(13) . . ?
N1 C19 C18 118.08(12) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 N3 C21 122.31(12) . . ?
C25 N3 H3 118.8 . . ?
C21 N3 H3 118.8 . . ?
C25 N4 H4A 120.0 . . ?
C25 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C22 C21 N3 120.96(13) . . ?
C22 C21 H21 119.5 . . ?
N3 C21 H21 119.5 . . ?
C21 C22 C23 119.15(13) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 119.10(13) . . ?
C24 C23 C26 122.01(13) . . ?
C22 C23 C26 118.89(13) . . ?
C23 C24 C25 120.59(12) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
N4 C25 N3 118.46(12) . . ?
N4 C25 C24 123.65(12) . . ?
N3 C25 C24 117.89(12) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H6A O6 H6B 106.9 . . ?
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 C1 1.2662(17) . ?
O2 C1 1.2513(17) . ?
O3 C8 1.3822(16) . ?
O3 C5 1.3927(16) . ?
O4 C14 1.2587(16) . ?
O5 C14 1.2546(17) . ?
C1 C2 1.5086(17) . ?
C2 C3 1.3902(19) . ?
C2 C7 1.393(2) . ?
C3 C4 1.3842(19) . ?
C3 H3A 0.9300 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(2) . ?
C6 C7 1.3838(19) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.3838(19) . ?
C8 C9 1.3885(19) . ?
C9 C10 1.377(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.3898(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.3874(18) . ?
C11 C14 1.5089(18) . ?
C12 C13 1.3925(19) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
N1 C19 1.3468(17) . ?
N1 C15 1.3537(18) . ?
N1 H1 0.8600 . ?
N2 C19 1.3273(18) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C15 C16 1.354(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.407(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(2) . ?
C17 C20 1.499(2) . ?
C18 C19 1.408(2) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N3 C25 1.3487(18) . ?
N3 C21 1.3557(19) . ?
N3 H3 0.8600 . ?
N4 C25 1.3293(19) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C21 C22 1.352(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.413(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(2) . ?
C23 C26 1.4984(19) . ?
C24 C25 1.4127(18) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O6 H6A 0.8272 . ?
O6 H6B 0.8282 . ?
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
O2 C1 C2 C3 11.93(18) . . . . ?
O1 C1 C2 C3 -167.98(12) . . . . ?
O2 C1 C2 C7 -167.55(12) . . . . ?
O1 C1 C2 C7 12.54(18) . . . . ?
C7 C2 C3 C4 -1.6(2) . . . . ?
C1 C2 C3 C4 178.89(12) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 C6 1.9(2) . . . . ?
C3 C4 C5 O3 178.52(11) . . . . ?
C8 O3 C5 C4 106.88(14) . . . . ?
C8 O3 C5 C6 -76.42(16) . . . . ?
C4 C5 C6 C7 -2.1(2) . . . . ?
O3 C5 C6 C7 -178.67(12) . . . . ?
C5 C6 C7 C2 0.4(2) . . . . ?
C3 C2 C7 C6 1.4(2) . . . . ?
C1 C2 C7 C6 -179.08(12) . . . . ?
C5 O3 C8 C13 -12.87(19) . . . . ?
C5 O3 C8 C9 169.98(12) . . . . ?
O3 C8 C9 C10 176.13(12) . . . . ?
C13 C8 C9 C10 -1.1(2) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
C9 C10 C11 C14 -179.48(12) . . . . ?
C10 C11 C12 C13 -0.7(2) . . . . ?
C14 C11 C12 C13 179.20(12) . . . . ?
O3 C8 C13 C12 -176.13(12) . . . . ?
C9 C8 C13 C12 0.9(2) . . . . ?
C11 C12 C13 C8 0.0(2) . . . . ?
C12 C11 C14 O5 -4.3(2) . . . . ?
C10 C11 C14 O5 175.51(12) . . . . ?
C12 C11 C14 O4 176.41(12) . . . . ?
C10 C11 C14 O4 -3.74(19) . . . . ?
C19 N1 C15 C16 -0.3(2) . . . . ?
N1 C15 C16 C17 0.3(2) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C15 C16 C17 C20 -179.08(14) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C20 C17 C18 C19 178.80(14) . . . . ?
C15 N1 C19 N2 -179.16(13) . . . . ?
C15 N1 C19 C18 0.1(2) . . . . ?
C17 C18 C19 N2 179.43(15) . . . . ?
C17 C18 C19 N1 0.3(2) . . . . ?
C25 N3 C21 C22 0.3(2) . . . . ?
N3 C21 C22 C23 0.3(2) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C21 C22 C23 C26 178.75(13) . . . . ?
C22 C23 C24 C25 0.00(19) . . . . ?
C26 C23 C24 C25 -179.17(12) . . . . ?
C21 N3 C25 N4 179.70(12) . . . . ?
C21 N3 C25 C24 -0.78(18) . . . . ?
C23 C24 C25 N4 -179.91(12) . . . . ?
C23 C24 C25 N3 0.60(19) . . . . ?
