#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246040.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_7246040
loop_
_publ_author_name
'Iqbal, Infal'
'Mehmood, Arshad'
'Noureen, Sajida'
'Lecomte, Claude'
'Ahmed, Maqsood'
_publ_section_title
;
 Crystal engineering, electron density analysis, and in situ variable
 temperature studies on co-crystal between nicotinic acid and gallic acid
 sesquihydrate
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              770
_journal_page_last               784
_journal_paper_doi               10.1039/D2CE01149B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C6 H5 N O2, 1.5(H2 O), C7 H6 O5'
_chemical_formula_sum            'C13 H14 N O8.5'
_chemical_formula_weight         320.239
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v21.01             '
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.673
_cell_angle_beta                 115.8370
_cell_angle_gamma                115.5560
_cell_formula_units_Z            4
_cell_length_a                   11.7567(3)
_cell_length_b                   11.7617(3)
_cell_length_c                   12.4158(3)
_cell_volume                     1334.57(6)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.09554
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34626
_diffrn_reflns_theta_full        55.05
_diffrn_reflns_theta_max         55.77
_diffrn_reflns_theta_min         2.07
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         34626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0063
_refine_ls_R_factor_gt           0.0054
_refine_ls_shift/su_max          -0.074
_refine_ls_shift/su_mean         -0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w =1/[0.0018*σ²(Fo²)+0.0003*Yo²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0166
_refine_ls_wR_factor_ref         0.0206
_reflns_number_gt                25821
_reflns_number_total             34626
_reflns_threshold_expression     'I > 2 σ(I)'
_cod_data_source_file            d2ce01149b2.cif
_cod_data_source_block           Theoretical
_cod_depositor_comments
;
Adding full bibliography for 7246035--7246043.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C26 H28 N2 O17'
_cod_original_formula_weight         640.479
_cod_original_formula_moiety         'C26 H28 N2 O17'
_cod_original_formula_units_Z            2
_cod_database_code               7246040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
O O7 0.98246 0.50426 1.20209 0. Uani 1 d . . . .
O O11 1.00170 0.09487 0.82840 0. Uani 1 d . . . .
O O1 0.54711 0.82897 1.08791 0. Uani 1 d . . . .
O O16 0.18888 0.57723 0.45047 0. Uani 1 d . . . .
O O6 0.86522 0.59532 1.23896 0. Uani 1 d . . . .
O O9 0.48226 0.35110 0.64648 0. Uani 1 d . . . .
O O2 0.52871 0.71852 0.92518 0. Uani 1 d . . . .
O O10 0.45050 0.48947 0.79292 0. Uani 1 d . . . .
O O4 0.00946 0.83626 0.65237 0. Uani 1 d . . . .
H H4 -0.05911 0.76383 0.57257 0. Uani 1 d R U . .
O O5 0.15927 0.95322 0.90259 0. Uani 1 d . . . .
O O12 0.88374 0.20159 0.82571 0. Uani 1 d . . . .
O O8 0.69386 0.28425 0.74050 0. Uani 1 d . . . .
O O17 -0.19837 0.62393 0.44311 0. Uani 1 d . . . .
O O3 0.09070 0.69522 0.55115 0. Uani 1 d . . . .
O O15 0.76647 0.78920 1.21854 0. Uani 1 d . . . .
O O13 0.51932 0.25817 0.46543 0. Uani 1 d . . . .
O O14 0.43040 0.10031 0.29603 0. Uani 1 d . . . .
N N2 0.13520 0.20005 0.07331 0. Uani 1 d . . . .
N N1 0.63143 0.05076 0.43471 0. Uani 1 d . . . .
C C2 0.36004 0.79397 0.88611 0. Uani 1 d . . . .
C C9 0.77613 0.48618 1.02831 0. Uani 1 d . . . .
C C14 0.66297 0.51498 0.97764 0. Uani 1 d . . . .
H H14A 0.64957 0.57281 1.03624 0. Uani 1 d R U . .
C C12 0.57875 0.39164 0.77080 0. Uani 1 d . . . .
C C6 0.19891 0.87920 0.85500 0. Uani 1 d . . . .
C C11 0.69053 0.36082 0.82262 0. Uani 1 d . . . .
C C19 0.65999 -0.02066 0.37354 0. Uani 1 d . . . .
H H19 0.59078 -0.05502 0.27295 0. Uani 1 d R U . .
C C3 0.28672 0.73546 0.75727 0. Uani 1 d . . . .
H H3A 0.32388 0.68317 0.71999 0. Uani 1 d R U . .
C C20 0.70789 0.09958 0.55956 0. Uani 1 d . . . .
H H20 0.67389 0.15498 0.59740 0. Uani 1 d R U . .
C C4 0.16786 0.74739 0.67735 0. Uani 1 d . . . .
C C7 0.31651 0.86584 0.93573 0. Uani 1 d . . . .
H H7A 0.37214 0.91108 1.03498 0. Uani 1 d R U . .
C C8 0.87720 0.53440 1.16549 0. Uani 1 d . . . .
C C15 0.90685 0.12930 0.77183 0. Uani 1 d . . . .
C C25 0.11046 0.28668 0.12024 0. Uani 1 d . . . .
H H25 0.02703 0.30274 0.05237 0. Uani 1 d R U . .
C C22 0.31899 0.22860 0.27371 0. Uani 1 d . . . .
C C24 0.19070 0.34844 0.24723 0. Uani 1 d . . . .
H H24 0.16954 0.41803 0.28272 0. Uani 1 d R U . .
C C13 0.56527 0.46779 0.84937 0. Uani 1 d . . . .
C C18 0.77219 -0.04578 0.43939 0. Uani 1 d . . . .
H H18 0.79349 -0.10352 0.38852 0. Uani 1 d R U . .
C C16 0.82111 0.07705 0.63109 0. Uani 1 d . . . .
C C10 0.78999 0.40921 0.95055 0. Uani 1 d . . . .
H H10A 0.87534 0.38464 0.98755 0. Uani 1 d R U . .
C C1 0.48460 0.77672 0.96684 0. Uani 1 d . . . .
C C26 0.23497 0.16910 0.14537 0. Uani 1 d . . . .
H H26 0.24593 0.09798 0.09874 0. Uani 1 d R U . .
C C21 0.43205 0.19367 0.35201 0. Uani 1 d . . . .
C C5 0.12281 0.81873 0.72621 0. Uani 1 d . . . .
C C23 0.29687 0.31978 0.32478 0. Uani 1 d . . . .
H H23 0.36341 0.36767 0.42440 0. Uani 1 d R U . .
C C17 0.85304 0.00376 0.56911 0. Uani 1 d . . . .
H H17 0.94040 -0.01519 0.62298 0. Uani 1 d R U . .
H H15A 0.84521 0.82736 1.19848 0. Uani 1 d R U . .
H H15B 0.75041 0.70052 1.21899 0. Uani 1 d R U . .
H H17B -0.15017 0.62495 0.39519 0. Uani 1 d R U . .
H H17A -0.29721 0.60191 0.37848 0. Uani 1 d R U . .
H H16A 0.19303 0.50421 0.48621 0. Uani 1 d R U . .
H H16B 0.29225 0.63707 0.47420 0. Uani 1 d R U . .
H H7 1.04757 0.53902 1.29473 0. Uani 1 d R U . .
H H9 0.50974 0.30920 0.59824 0. Uani 1 d R U . .
H H10 0.47237 0.57172 0.84449 0. Uani 1 d R U . .
H H8 0.77260 0.26205 0.78462 0. Uani 1 d R U . .
H H14 0.54658 0.07345 0.38026 0. Uani 1 d R U . .
H H5 0.07863 0.95619 0.83354 0. Uani 1 d R U . .
H H1 0.62918 0.80863 1.13095 0. Uani 1 d R U . .
H H3 0.13662 0.65420 0.52497 0. Uani 1 d R U . .
H H2 0.07851 0.15960 -0.02165 0. Uani 1 d 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 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
H H 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
N N 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
O O 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O7 H7 110.409 . . . ?
C1 O1 H1 106.609 . . . ?
H16B O16 H16A 103.027 . . . ?
C12 O9 H9 111.409 . . . ?
C13 O10 H10 109.936 . . . ?
C5 O4 H4 110.088 . . . ?
C6 O5 H5 108.878 . . . ?
C11 O8 H8 111.154 . . . ?
H17B O17 H17A 103.444 . . . ?
C4 O3 H3 110.100 . . . ?
H15B O15 H15A 103.568 . . . ?
C26 N2 C25 122.540 . . . ?
C26 N2 H2 118.987 . . . ?
C25 N2 H2 118.415 . . . ?
C20 N1 C19 122.372 . . . ?
C20 N1 H14 119.157 . . . ?
C19 N1 H14 118.403 . . . ?
C1 C2 C7 121.668 . . . ?
C1 C2 C3 117.397 . . . ?
C7 C2 C3 120.934 . . . ?
C8 C9 C14 118.967 . . . ?
C8 C9 C10 120.805 . . . ?
C14 C9 C10 120.193 . . . ?
C13 C14 C9 119.586 . . . ?
C13 C14 H14A 119.183 . . . ?
C9 C14 H14A 121.230 . . . ?
O9 C12 C13 117.871 . . . ?
O9 C12 C11 122.738 . . . ?
C13 C12 C11 119.390 . . . ?
O5 C6 C5 120.253 . . . ?
O5 C6 C7 119.252 . . . ?
C5 C6 C7 120.492 . . . ?
O8 C11 C12 115.637 . . . ?
O8 C11 C10 124.073 . . . ?
C12 C11 C10 120.287 . . . ?
N1 C19 C18 120.031 . . . ?
N1 C19 H19 115.678 . . . ?
C18 C19 H19 124.291 . . . ?
C4 C3 C2 119.731 . . . ?
C4 C3 H3A 120.136 . . . ?
C2 C3 H3A 120.119 . . . ?
N1 C20 C16 120.419 . . . ?
N1 C20 H20 115.182 . . . ?
C16 C20 H20 124.397 . . . ?
O3 C4 C5 116.145 . . . ?
O3 C4 C3 124.046 . . . ?
C5 C4 C3 119.801 . . . ?
C6 C7 C2 119.046 . . . ?
C6 C7 H7A 119.456 . . . ?
C2 C7 H7A 121.497 . . . ?
O7 C8 O6 122.765 . . . ?
O7 C8 C9 113.453 . . . ?
O6 C8 C9 123.779 . . . ?
O12 C15 O11 124.061 . . . ?
O12 C15 C16 120.192 . . . ?
O11 C15 C16 115.746 . . . ?
N2 C25 C24 119.894 . . . ?
N2 C25 H25 115.246 . . . ?
C24 C25 H25 124.858 . . . ?
C21 C22 C26 118.750 . . . ?
C21 C22 C23 122.452 . . . ?
C26 C22 C23 118.790 . . . ?
C25 C24 C23 119.050 . . . ?
C25 C24 H24 118.629 . . . ?
C23 C24 H24 122.319 . . . ?
O10 C13 C12 116.100 . . . ?
O10 C13 C14 123.207 . . . ?
C12 C13 C14 120.678 . . . ?
C19 C18 C17 118.661 . . . ?
C19 C18 H18 118.966 . . . ?
C17 C18 H18 122.371 . . . ?
C15 C16 C20 121.211 . . . ?
C15 C16 C17 120.753 . . . ?
C20 C16 C17 118.035 . . . ?
C11 C10 C9 119.836 . . . ?
C11 C10 H10A 118.610 . . . ?
C9 C10 H10A 121.546 . . . ?
O1 C1 O2 121.566 . . . ?
O1 C1 C2 115.503 . . . ?
O2 C1 C2 122.929 . . . ?
N2 C26 C22 119.937 . . . ?
N2 C26 H26 116.823 . . . ?
C22 C26 H26 123.238 . . . ?
O13 C21 O14 125.492 . . . ?
O13 C21 C22 118.768 . . . ?
O14 C21 C22 115.740 . . . ?
O4 C5 C6 117.570 . . . ?
O4 C5 C4 122.420 . . . ?
C6 C5 C4 119.967 . . . ?
C22 C23 C24 119.780 . . . ?
C22 C23 H23 119.041 . . . ?
C24 C23 H23 121.178 . . . ?
C16 C17 C18 120.478 . . . ?
C16 C17 H17 119.230 . . . ?
C18 C17 H17 120.287 . . . ?
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
O7 C8 1.32926 . ?
O7 H7 0.99744 . ?
O11 C15 1.27839 . ?
O1 C1 1.31862 . ?
O1 H1 1.01753 . ?
O16 H16B 0.99483 . ?
O16 H16A 0.99484 . ?
O6 C8 1.22614 . ?
O9 C12 1.35464 . ?
O9 H9 0.99231 . ?
O2 C1 1.22967 . ?
O10 C13 1.36605 . ?
O10 H10 0.99802 . ?
O4 C5 1.35958 . ?
O4 H4 0.99487 . ?
O5 C6 1.36610 . ?
O5 H5 0.97875 . ?
O12 C15 1.24465 . ?
O8 C11 1.35336 . ?
O8 H8 1.00250 . ?
O17 H17B 0.98168 . ?
O17 H17A 0.98458 . ?
O3 C4 1.35857 . ?
O3 H3 0.99641 . ?
O15 H15B 0.97728 . ?
O15 H15A 0.98666 . ?
O13 C21 1.25726 . ?
O14 C21 1.26017 . ?
N2 C26 1.33897 . ?
N2 C25 1.34552 . ?
N2 H2 1.02455 . ?
N1 C20 1.34077 . ?
N1 C19 1.34215 . ?
N1 H14 1.08722 . ?
C2 C1 1.47859 . ?
C2 C7 1.39838 . ?
C2 C3 1.39961 . ?
C9 C8 1.48286 . ?
C9 C14 1.39987 . ?
C9 C10 1.40050 . ?
C14 C13 1.39170 . ?
C14 H14A 1.07838 . ?
C12 C13 1.39811 . ?
C12 C11 1.40293 . ?
C6 C5 1.40042 . ?
C6 C7 1.39114 . ?
C11 C10 1.39171 . ?
C19 C18 1.38364 . ?
C19 H19 1.08099 . ?
C3 C4 1.38942 . ?
C3 H3A 1.07941 . ?
C20 C16 1.38811 . ?
C20 H20 1.07931 . ?
C4 C5 1.40322 . ?
C7 H7A 1.07964 . ?
C15 C16 1.50903 . ?
C25 C24 1.38165 . ?
C25 H25 1.07788 . ?
C22 C21 1.50420 . ?
C22 C26 1.39002 . ?
C22 C23 1.39316 . ?
C24 C23 1.39445 . ?
C24 H24 1.07865 . ?
C18 C17 1.39186 . ?
C18 H18 1.08048 . ?
C16 C17 1.39473 . ?
C10 H10A 1.07806 . ?
C26 H26 1.07912 . ?
C23 H23 1.08186 . ?
C17 H17 1.07913 . ?
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
C25 H25 O12 1.078 2.449 3.2155 127.02 1_454
O17 H17B O6 0.982 2.053 2.9809 156.91 1_454
N2 H2 O11 1.025 1.634 2.6560 174.60 1_454
N2 H2 O12 1.025 2.522 3.2125 124.28 1_454
N2 H2 C15 1.025 2.358 3.3066 153.55 1_454
O5 H5 O11 0.979 2.171 2.8939 129.47 1_465
C19 H19 O1 1.081 2.341 3.2792 144.23 1_544
C18 H18 O15 1.080 2.229 3.2436 155.55 1_544
C26 H26 O5 1.079 2.413 3.3650 146.40 1_544
O4 H4 O17 0.995 1.763 2.7485 170.33 1
O4 H4 O3 0.995 2.332 2.7317 102.87 1
C20 H20 O8 1.079 2.145 3.1573 155.23 1
C23 H23 O9 1.082 2.554 3.5245 148.90 1
O15 H15B O6 0.977 2.143 2.9485 138.69 1
O17 H17B O3 0.982 2.346 2.7414 103.15 1
O9 H9 O8 0.992 2.271 2.7225 106.39 1
O9 H9 O13 0.992 1.794 2.7337 156.63 1
O10 H10 O2 0.998 1.642 2.6332 171.33 1
O8 H8 O12 1.003 1.652 2.6377 166.87 1
O8 H8 C15 1.003 2.697 3.5913 148.61 1
N1 H14 O13 1.087 2.574 3.3105 124.31 1
N1 H14 O14 1.087 1.489 2.5739 175.08 1
N1 H14 C21 1.087 2.283 3.2919 153.47 1
O5 H5 O4 0.979 2.198 2.7181 111.82 1
O1 H1 O15 1.018 1.628 2.6393 171.67 1
O3 H3 O16 0.996 1.718 2.7016 168.65 1
O17 H17A O9 0.985 2.367 3.1785 139.31 2_566
O17 H17A O10 0.985 1.925 2.7939 145.74 2_566
O16 H16A O17 0.995 1.790 2.7834 176.71 2_566
C17 H17 O4 1.079 2.207 3.1607 146.15 1_645
O7 H7 O16 0.997 1.782 2.7513 162.96 1_656
O16 H16B O13 0.995 1.760 2.7507 173.12 2_666
O16 H16B C21 0.995 2.657 3.5542 150.07 2_666
O15 H15B O10 0.977 2.389 3.1139 130.57 2_667
O15 H15A O11 0.987 1.822 2.8070 176.30 2_767
O15 H15A C15 0.987 2.580 3.4780 151.33 2_767
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O7 C8 C9 C14 . . . . -178.16 ?
O7 C8 C9 C10 . . . . 3.99 ?
O11 C15 C16 C20 . . . . 175.33 ?
O11 C15 C16 C17 . . . . -4.27 ?
O1 C1 C2 C7 . . . . 2.57 ?
O1 C1 C2 C3 . . . . -177.48 ?
O6 C8 O7 H7 . . . . -0.76 ?
O6 C8 C9 C14 . . . . 2.38 ?
O6 C8 C9 C10 . . . . -175.47 ?
O9 C12 C13 O10 . . . . 2.78 ?
O9 C12 C13 C14 . . . . -178.55 ?
O9 C12 C11 O8 . . . . -1.77 ?
O9 C12 C11 C10 . . . . 177.60 ?
O2 C1 O1 H1 . . . . -1.00 ?
O2 C1 C2 C7 . . . . -177.01 ?
O2 C1 C2 C3 . . . . 2.95 ?
O10 C13 C12 C11 . . . . -177.51 ?
O10 C13 C14 C9 . . . . 178.78 ?
O10 C13 C14 H14A . . . . -0.92 ?
O4 C5 C6 O5 . . . . -0.33 ?
O4 C5 C6 C7 . . . . -179.63 ?
O4 C5 C4 O3 . . . . -0.55 ?
O4 C5 C4 C3 . . . . 178.46 ?
H4 O4 C5 C6 . . . . -157.20 ?
H4 O4 C5 C4 . . . . 25.19 ?
O5 C6 C5 C4 . . . . 177.35 ?
O5 C6 C7 C2 . . . . -177.69 ?
O5 C6 C7 H7A . . . . 2.24 ?
O12 C15 C16 C20 . . . . -5.00 ?
O12 C15 C16 C17 . . . . 175.40 ?
O8 C11 C12 C13 . . . . 178.54 ?
O8 C11 C10 C9 . . . . -179.03 ?
O8 C11 C10 H10A . . . . -0.09 ?
O3 C4 C5 C6 . . . . -178.11 ?
O3 C4 C3 C2 . . . . 179.38 ?
O3 C4 C3 H3A . . . . 0.75 ?
O13 C21 C22 C26 . . . . 171.90 ?
O13 C21 C22 C23 . . . . -7.13 ?
O14 C21 C22 C26 . . . . -7.92 ?
O14 C21 C22 C23 . . . . 173.06 ?
N2 C26 C22 C21 . . . . -178.93 ?
N2 C26 C22 C23 . . . . 0.13 ?
N2 C25 C24 C23 . . . . 0.18 ?
N2 C25 C24 H24 . . . . 179.58 ?
N1 C20 C16 C15 . . . . -179.01 ?
N1 C20 C16 C17 . . . . 0.61 ?
N1 C19 C18 C17 . . . . 0.34 ?
N1 C19 C18 H18 . . . . 179.96 ?
C2 C1 O1 H1 . . . . 179.42 ?
C2 C7 C6 C5 . . . . 1.63 ?
C2 C3 C4 C5 . . . . 0.45 ?
C9 C8 O7 H7 . . . . 179.77 ?
C9 C14 C13 C12 . . . . 0.21 ?
C9 C10 C11 C12 . . . . 1.66 ?
C14 C13 O10 H10 . . . . 25.87 ?
C14 C13 C12 C11 . . . . 1.16 ?
C14 C9 C10 C11 . . . . -0.27 ?
C14 C9 C10 H10A . . . . -179.17 ?
H14A C14 C13 C12 . . . . -179.49 ?
H14A C14 C9 C8 . . . . 1.17 ?
H14A C14 C9 C10 . . . . 179.03 ?
C12 C13 O10 H10 . . . . -155.50 ?
C12 C11 O8 H8 . . . . -176.70 ?
C12 C11 C10 H10A . . . . -179.41 ?
C6 C5 C4 C3 . . . . 0.90 ?
C6 C7 C2 C1 . . . . 179.69 ?
C6 C7 C2 C3 . . . . -0.26 ?
C11 C12 O9 H9 . . . . -7.92 ?
C11 C10 C9 C8 . . . . 177.55 ?
C19 N1 C20 C16 . . . . -0.20 ?
C19 N1 C20 H20 . . . . -179.77 ?
C19 C18 C17 C16 . . . . 0.08 ?
C19 C18 C17 H17 . . . . 179.32 ?
H19 C19 N1 C20 . . . . 179.79 ?
H19 C19 N1 H14 . . . . -3.21 ?
H19 C19 C18 C17 . . . . -179.74 ?
H19 C19 C18 H18 . . . . -0.13 ?
C3 C4 O3 H3 . . . . -4.42 ?
C3 C2 C7 H7A . . . . 179.81 ?
H3A C3 C4 C5 . . . . -178.18 ?
H3A C3 C2 C1 . . . . -2.10 ?
H3A C3 C2 C7 . . . . 177.85 ?
C20 N1 C19 C18 . . . . -0.29 ?
C20 C16 C17 C18 . . . . -0.54 ?
C20 C16 C17 H17 . . . . -179.79 ?
H20 C20 N1 H14 . . . . 3.25 ?
H20 C20 C16 C15 . . . . 0.53 ?
H20 C20 C16 C17 . . . . -179.86 ?
C4 C5 C6 C7 . . . . -1.96 ?
C4 C3 C2 C1 . . . . 179.27 ?
C4 C3 C2 C7 . . . . -0.78 ?
C7 C6 O5 H5 . . . . 177.13 ?
H7A C7 C6 C5 . . . . -178.44 ?
H7A C7 C2 C1 . . . . -0.24 ?
C8 C9 C14 C13 . . . . -178.53 ?
C8 C9 C10 H10A . . . . -1.35 ?
C15 C16 C17 C18 . . . . 179.07 ?
C15 C16 C17 H17 . . . . -0.18 ?
C25 N2 C26 C22 . . . . -0.85 ?
C25 N2 C26 H26 . . . . 179.58 ?
C25 C24 C23 C22 . . . . -0.87 ?
C25 C24 C23 H23 . . . . 178.71 ?
H25 C25 N2 C26 . . . . -179.82 ?
H25 C25 N2 H2 . . . . 2.99 ?
H25 C25 C24 C23 . . . . -179.26 ?
H25 C25 C24 H24 . . . . 0.14 ?
C22 C26 N2 H2 . . . . 176.33 ?
C22 C23 C24 H24 . . . . 179.76 ?
C24 C25 N2 C26 . . . . 0.69 ?
C24 C25 N2 H2 . . . . -176.50 ?
C24 C23 C22 C21 . . . . 179.74 ?
C24 C23 C22 C26 . . . . 0.72 ?
H24 C24 C23 H23 . . . . -0.67 ?
C13 C12 O9 H9 . . . . 171.78 ?
C13 C12 C11 C10 . . . . -2.10 ?
C13 C14 C9 C10 . . . . -0.66 ?
C18 C19 N1 H14 . . . . 176.71 ?
H18 C18 C17 C16 . . . . -179.52 ?
H18 C18 C17 H17 . . . . -0.28 ?
C16 C20 N1 H14 . . . . -177.17 ?
C10 C11 O8 H8 . . . . 3.96 ?
C26 C22 C23 H23 . . . . -178.87 ?
H26 C26 N2 H2 . . . . -3.25 ?
H26 C26 C22 C21 . . . . 0.62 ?
H26 C26 C22 C23 . . . . 179.67 ?
C21 C22 C23 H23 . . . . 0.15 ?
C5 C6 O5 H5 . . . . -2.18 ?
C5 C4 O3 H3 . . . . 174.54 ?
