#------------------------------------------------------------------------------
#$Date: 2024-09-02 11:36:32 +0200 (Mon 02 de Sep de 2024) $
#$Revision: 294326 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/60/7246038.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_7246038
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         'C7 H6 O5, C6 H5 N O2, 1.5(H2 O)'
_chemical_formula_sum            'C13 H14 N O8.5'
_chemical_formula_weight         640.479
_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 v20.06             '
_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_measurement_reflns_used    9126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.49
_cell_measurement_theta_min      2.46
_cell_volume                     1334.57(6)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  'Helios mirror optics'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.03368
_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_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.9450.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_reflns         34626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w =1/[1.0233*σ²(Fo²)+0.0097*Yo²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                27138
_reflns_number_total             34626
_reflns_threshold_expression     '>2.0 sigma(I)'
_cod_data_source_file            d2ce01149b2.cif
_cod_data_source_block           IAM_MoPro
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Analytical' was
changed to 'analytical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 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_original_sg_symbol_H-M      'P -1'
_cod_database_code               7246038
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 0.50427 1.20215 0.01250 Uani 1 d . . . .
O O11 1.00173 0.09492 0.82842 0.01406 Uani 1 d . . . .
O O1 0.54716 0.82900 1.08793 0.01230 Uani 1 d . . . .
O O16 0.18904 0.57728 0.45052 0.01395 Uani 1 d . . . .
O O6 0.86526 0.59531 1.23892 0.01314 Uani 1 d . . . .
O O9 0.48228 0.35104 0.64649 0.01296 Uani 1 d . . . .
O O2 0.52869 0.71859 0.92515 0.01370 Uani 1 d . . . .
O O10 0.45043 0.48940 0.79308 0.01400 Uani 1 d . . . .
O O4 0.00945 0.83621 0.65230 0.01319 Uani 1 d . . . .
H H4 -0.04917 0.77356 0.58613 0.02000 Uiso 1 d R U . .
O O5 0.15914 0.95311 0.90246 0.01309 Uani 1 d . . . .
O O12 0.88376 0.20158 0.82564 0.01330 Uani 1 d . . . .
O O8 0.69415 0.28450 0.74053 0.01574 Uani 1 d . . . .
O O17 -0.19838 0.62385 0.44298 0.01628 Uani 1 d . . . .
O O3 0.09084 0.69533 0.55112 0.01540 Uani 1 d . . . .
O O15 0.76649 0.78909 1.21857 0.01452 Uani 1 d . . . .
O O13 0.51909 0.25784 0.46539 0.01683 Uani 1 d . . . .
O O14 0.43037 0.10027 0.29605 0.01604 Uani 1 d . . . .
N N2 0.13518 0.19999 0.07326 0.01128 Uani 1 d . . . .
N N1 0.63139 0.05065 0.43465 0.01158 Uani 1 d . . . .
C C2 0.36003 0.79397 0.88608 0.00958 Uani 1 d . . . .
C C9 0.77605 0.48614 1.02824 0.00879 Uani 1 d . . . .
C C14 0.66295 0.51498 0.97761 0.00968 Uani 1 d . . . .
H H14A 0.65288 0.56638 1.03042 0.01200 Uiso 1 d R U . .
C C12 0.57871 0.39166 0.77076 0.00913 Uani 1 d . . . .
C C6 0.19888 0.87923 0.85499 0.00984 Uani 1 d . . . .
C C11 0.69054 0.36086 0.82259 0.00975 Uani 1 d . . . .
C C19 0.66008 -0.02060 0.37356 0.01278 Uani 1 d . . . .
H H19 0.60332 -0.05386 0.28494 0.01500 Uiso 1 d R U . .
C C3 0.28673 0.73546 0.75729 0.01075 Uani 1 d . . . .
H H3A 0.31800 0.68772 0.72462 0.01300 Uiso 1 d R U . .
C C20 0.70790 0.09961 0.55955 0.01098 Uani 1 d . . . .
H H20 0.68450 0.14999 0.59934 0.01300 Uiso 1 d R U . .
C C4 0.16785 0.74735 0.67731 0.01057 Uani 1 d . . . .
C C7 0.31655 0.86584 0.93572 0.01039 Uani 1 d . . . .
H H7A 0.36651 0.90496 1.02332 0.01200 Uiso 1 d R U . .
C C8 0.87719 0.53437 1.16550 0.00939 Uani 1 d . . . .
C C15 0.90681 0.12930 0.77183 0.01016 Uani 1 d . . . .
C C25 0.11052 0.28667 0.12021 0.01255 Uani 1 d . . . .
H H25 0.03792 0.30528 0.06619 0.01500 Uiso 1 d R U . .
C C22 0.31902 0.22864 0.27371 0.01020 Uani 1 d . . . .
C C24 0.19061 0.34843 0.24720 0.01350 Uani 1 d . . . .
H H24 0.17386 0.40969 0.28113 0.01600 Uiso 1 d R U . .
C C13 0.56519 0.46780 0.84936 0.00919 Uani 1 d . . . .
C C18 0.77232 -0.04568 0.43949 0.01416 Uani 1 d . . . .
H H18 0.79373 -0.09573 0.39709 0.01700 Uiso 1 d R U . .
C C16 0.82100 0.07695 0.63107 0.00987 Uani 1 d . . . .
C C10 0.79002 0.40923 0.95055 0.00985 Uani 1 d . . . .
H H10A 0.86705 0.39006 0.98504 0.01200 Uiso 1 d R U . .
C C1 0.48465 0.77672 0.96689 0.00974 Uani 1 d . . . .
C C26 0.23503 0.16915 0.14538 0.01074 Uani 1 d . . . .
H H26 0.24837 0.10648 0.10889 0.01300 Uiso 1 d R U . .
C C21 0.43211 0.19368 0.35201 0.01150 Uani 1 d . . . .
C C5 0.12280 0.81878 0.72619 0.01000 Uani 1 d . . . .
C C23 0.29682 0.31984 0.32474 0.01256 Uani 1 d . . . .
H H23 0.35390 0.36229 0.41215 0.01500 Uiso 1 d R U . .
C C17 0.85312 0.00387 0.56914 0.01288 Uani 1 d . . . .
H H17 0.93056 -0.01237 0.61578 0.01500 Uiso 1 d R U . .
H H15A 0.83380 0.82560 1.20230 0.03200 Uiso 1 d R U . .
H H15B 0.75230 0.71090 1.22080 0.03600 Uiso 1 d R U . .
H H17B -0.15280 0.62750 0.40470 0.04800 Uiso 1 d R U . .
H H17A -0.28600 0.60320 0.38630 0.04300 Uiso 1 d R U . .
H H16A 0.19090 0.51540 0.48170 0.02300 Uiso 1 d R U . .
H H16B 0.27660 0.62810 0.47200 0.03800 Uiso 1 d R U . .
H H7 1.04520 0.53650 1.28540 0.03800 Uiso 1 d R U . .
H H9 0.50320 0.31330 0.60330 0.03800 Uiso 1 d R U . .
H H10 0.47340 0.56060 0.83890 0.03300 Uiso 1 d R U . .
H H8 0.75860 0.26240 0.77600 0.02900 Uiso 1 d R U . .
H H14 0.55560 0.07360 0.38410 0.06300 Uiso 1 d R U . .
H H5 0.08620 0.95340 0.84280 0.03000 Uiso 1 d R U . .
H H1 0.61630 0.81060 1.12670 0.03500 Uiso 1 d R U . .
H H3 0.13400 0.66260 0.52990 0.03600 Uiso 1 d R U . .
H H2 0.08590 0.16100 -0.01300 0.04100 Uiso 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 0.0033 0.0016
'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 0.0061 0.0033
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
O O 0.0106 0.0060
'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 112.791 . . . ?
C1 O1 H1 108.018 . . . ?
H16B O16 H16A 103.873 . . . ?
C12 O9 H9 112.897 . . . ?
C13 O10 H10 107.321 . . . ?
C5 O4 H4 109.568 . . . ?
C6 O5 H5 109.417 . . . ?
C11 O8 H8 112.961 . . . ?
H17B O17 H17A 106.253 . . . ?
C4 O3 H3 108.807 . . . ?
H15A O15 H15B 107.718 . . . ?
C26 N2 C25 122.486 . . . ?
C26 N2 H2 116.324 . . . ?
C25 N2 H2 121.122 . . . ?
C19 N1 C20 122.384 . . . ?
C19 N1 H14 118.042 . . . ?
C20 N1 H14 119.384 . . . ?
C1 C2 C7 121.635 . . . ?
C1 C2 C3 117.408 . . . ?
C7 C2 C3 120.957 . . . ?
C8 C9 C14 118.960 . . . ?
C8 C9 C10 120.760 . . . ?
C14 C9 C10 120.246 . . . ?
C13 C14 C9 119.602 . . . ?
C13 C14 H14A 120.163 . . . ?
C9 C14 H14A 120.235 . . . ?
O9 C12 C13 117.916 . . . ?
O9 C12 C11 122.691 . . . ?
C13 C12 C11 119.393 . . . ?
O5 C6 C5 120.211 . . . ?
O5 C6 C7 119.317 . . . ?
C5 C6 C7 120.469 . . . ?
O8 C11 C12 115.688 . . . ?
O8 C11 C10 124.015 . . . ?
C12 C11 C10 120.293 . . . ?
N1 C19 C18 120.030 . . . ?
N1 C19 H19 119.991 . . . ?
C18 C19 H19 119.979 . . . ?
C4 C3 C2 119.743 . . . ?
C4 C3 H3A 120.093 . . . ?
C2 C3 H3A 120.164 . . . ?
N1 C20 C16 120.368 . . . ?
N1 C20 H20 119.854 . . . ?
C16 C20 H20 119.778 . . . ?
O3 C4 C5 116.150 . . . ?
O3 C4 C3 124.056 . . . ?
C5 C4 C3 119.783 . . . ?
C6 C7 C2 119.053 . . . ?
C6 C7 H7A 120.421 . . . ?
C2 C7 H7A 120.526 . . . ?
O7 C8 O6 122.738 . . . ?
O7 C8 C9 113.488 . . . ?
O6 C8 C9 123.772 . . . ?
O12 C15 O11 124.059 . . . ?
O12 C15 C16 120.198 . . . ?
O11 C15 C16 115.743 . . . ?
N2 C25 C24 119.973 . . . ?
N2 C25 H25 120.075 . . . ?
C24 C25 H25 119.952 . . . ?
C21 C22 C26 118.727 . . . ?
C21 C22 C23 122.497 . . . ?
C26 C22 C23 118.769 . . . ?
C25 C24 C23 118.992 . . . ?
C25 C24 H24 120.526 . . . ?
C23 C24 H24 120.482 . . . ?
O10 C13 C12 116.157 . . . ?
O10 C13 C14 123.184 . . . ?
C12 C13 C14 120.644 . . . ?
C19 C18 C17 118.669 . . . ?
C19 C18 H18 120.674 . . . ?
C17 C18 H18 120.657 . . . ?
C15 C16 C20 121.193 . . . ?
C15 C16 C17 120.739 . . . ?
C20 C16 C17 118.067 . . . ?
C11 C10 C9 119.793 . . . ?
C11 C10 H10A 120.089 . . . ?
C9 C10 H10A 120.118 . . . ?
O1 C1 O2 121.634 . . . ?
O1 C1 C2 115.510 . . . ?
O2 C1 C2 122.854 . . . ?
N2 C26 C22 119.966 . . . ?
N2 C26 H26 120.043 . . . ?
C22 C26 H26 119.991 . . . ?
O13 C21 O14 125.466 . . . ?
O13 C21 C22 118.791 . . . ?
O14 C21 C22 115.743 . . . ?
O4 C5 C6 117.614 . . . ?
O4 C5 C4 122.379 . . . ?
C6 C5 C4 119.966 . . . ?
C22 C23 C24 119.805 . . . ?
C22 C23 H23 120.034 . . . ?
C24 C23 H23 120.161 . . . ?
C16 C17 C18 120.476 . . . ?
C16 C17 H17 119.781 . . . ?
C18 C17 H17 119.743 . . . ?
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 1.32906 . ?
O7 H7 0.90215 . ?
O11 C15 1.27867 . ?
O1 C1 1.31828 . ?
O1 H1 0.87165 . ?
O16 H16B 0.83843 . ?
O16 H16A 0.84421 . ?
O6 C8 1.22534 . ?
O9 C12 1.35405 . ?
O9 H9 0.85561 . ?
O2 C1 1.22898 . ?
O10 C13 1.36525 . ?
O10 H10 0.85114 . ?
O4 C5 1.35911 . ?
O4 H4 0.83945 . ?
O5 C6 1.36504 . ?
O5 H5 0.85628 . ?
O12 C15 1.24333 . ?
O8 C11 1.35332 . ?
O8 H8 0.85169 . ?
O17 H17B 0.84785 . ?
O17 H17A 0.86706 . ?
O3 C4 1.35829 . ?
O3 H3 0.86645 . ?
O15 H15A 0.84003 . ?
O15 H15B 0.86507 . ?
O13 C21 1.25587 . ?
O14 C21 1.25973 . ?
N2 C26 1.33906 . ?
N2 C25 1.34537 . ?
N2 H2 0.93655 . ?
N1 C19 1.34117 . ?
N1 C20 1.34152 . ?
N1 H14 0.99828 . ?
C2 C1 1.47937 . ?
C2 C7 1.39805 . ?
C2 C3 1.39926 . ?
C9 C8 1.48383 . ?
C9 C14 1.39957 . ?
C9 C10 1.40015 . ?
C14 C13 1.39153 . ?
C14 H14A 0.94964 . ?
C12 C13 1.39859 . ?
C12 C11 1.40328 . ?
C6 C5 1.40046 . ?
C6 C7 1.39191 . ?
C11 C10 1.39202 . ?
C19 C18 1.38392 . ?
C19 H19 0.95062 . ?
C3 C4 1.38962 . ?
C3 H3A 0.94954 . ?
C20 C16 1.38788 . ?
C20 H20 0.95008 . ?
C4 C5 1.40397 . ?
C7 H7A 0.95023 . ?
C15 C16 1.50932 . ?
C25 C24 1.38171 . ?
C25 H25 0.94980 . ?
C22 C21 1.50479 . ?
C22 C26 1.38983 . ?
C22 C23 1.39377 . ?
C24 C23 1.39422 . ?
C24 H24 0.94962 . ?
C18 C17 1.39113 . ?
C18 H18 0.94945 . ?
C16 C17 1.39433 . ?
C10 H10A 0.94948 . ?
C26 H26 0.95062 . ?
C23 H23 0.95023 . ?
C17 H17 0.94951 . ?
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 0.950 2.594 3.2161 123.42 1_454
O17 H17B O6 0.848 2.191 2.9801 154.69 1_454
N2 H2 O11 0.937 1.719 2.6551 177.48 1_454
N2 H2 O12 0.937 2.609 3.2127 122.66 1_454
N2 H2 C15 0.937 2.457 3.3064 150.83 1_454
O5 H5 O11 0.856 2.256 2.8940 131.39 1_465
C19 H19 O1 0.951 2.410 3.2792 151.81 1_544
C18 H18 O15 0.949 2.362 3.2448 154.57 1_544
C26 H26 O5 0.951 2.553 3.3665 143.74 1_544
O4 H4 O17 0.839 1.914 2.7490 173.15 1
O4 H4 O3 0.839 2.374 2.7314 106.28 1
C20 H20 O8 0.950 2.236 3.1572 162.98 1
O15 H15B O6 0.865 2.234 2.9476 139.79 1
O17 H17B O3 0.848 2.345 2.7423 109.09 1
O9 H9 O8 0.856 2.331 2.7226 108.22 1
O9 H9 O13 0.856 1.916 2.7336 159.34 1
O10 H10 O2 0.851 1.785 2.6334 173.99 1
O8 H8 O12 0.852 1.793 2.6374 170.74 1
N1 H14 O13 0.998 2.622 3.3099 126.10 1
N1 H14 O14 0.998 1.578 2.5741 175.68 1
N1 H14 C21 0.998 2.362 3.2920 154.68 1
O5 H5 O4 0.856 2.252 2.7174 114.19 1
O1 H1 O15 0.872 1.772 2.6402 173.78 1
O3 H3 O16 0.866 1.850 2.7018 167.36 1
O17 H17A O9 0.867 2.460 3.1798 140.79 2_566
O17 H17A O10 0.867 2.022 2.7938 147.77 2_566
O16 H16A O17 0.844 1.939 2.7831 178.71 2_566
C17 H17 O4 0.950 2.318 3.1616 147.76 1_645
O7 H7 O16 0.902 1.865 2.7515 166.89 1_656
O16 H16B O13 0.838 1.915 2.7518 175.23 2_666
O16 H16B C21 0.838 2.784 3.5524 153.09 2_666
O15 H15B O10 0.865 2.454 3.1114 133.32 2_667
O15 H15A O11 0.840 1.968 2.8070 175.98 2_767
O15 H15A C15 0.840 2.724 3.4781 150.24 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 . . . . -178.14 ?
O7 C8 C9 C10 . . . . 3.97 ?
O11 C15 C16 C20 . . . . 175.42 ?
O11 C15 C16 C17 . . . . -4.39 ?
O1 C1 C2 C7 . . . . 2.54 ?
O1 C1 C2 C3 . . . . -177.49 ?
O6 C8 O7 H7 . . . . -2.54 ?
O6 C8 C9 C14 . . . . 2.35 ?
O6 C8 C9 C10 . . . . -175.53 ?
O9 C12 C13 O10 . . . . 2.81 ?
O9 C12 C13 C14 . . . . -178.56 ?
O9 C12 C11 O8 . . . . -1.63 ?
O9 C12 C11 C10 . . . . 177.64 ?
O2 C1 O1 H1 . . . . -2.72 ?
O2 C1 C2 C7 . . . . -176.96 ?
O2 C1 C2 C3 . . . . 3.00 ?
O10 C13 C12 C11 . . . . -177.45 ?
O10 C13 C14 C9 . . . . 178.69 ?
O10 C13 C14 H14A . . . . -1.26 ?
O4 C5 C6 O5 . . . . -0.32 ?
O4 C5 C6 C7 . . . . -179.65 ?
O4 C5 C4 O3 . . . . -0.42 ?
O4 C5 C4 C3 . . . . 178.48 ?
H4 O4 C5 C6 . . . . -155.48 ?
H4 O4 C5 C4 . . . . 26.84 ?
O5 C6 C5 C4 . . . . 177.41 ?
O5 C6 C7 C2 . . . . -177.73 ?
O5 C6 C7 H7A . . . . 2.32 ?
O12 C15 C16 C20 . . . . -4.93 ?
O12 C15 C16 C17 . . . . 175.25 ?
O8 C11 C12 C13 . . . . 178.64 ?
O8 C11 C10 C9 . . . . -179.14 ?
O8 C11 C10 H10A . . . . 0.82 ?
O3 C4 C5 C6 . . . . -178.04 ?
O3 C4 C3 C2 . . . . 179.28 ?
O3 C4 C3 H3A . . . . -0.79 ?
O13 C21 C22 C26 . . . . 172.07 ?
O13 C21 C22 C23 . . . . -6.95 ?
O14 C21 C22 C26 . . . . -7.98 ?
O14 C21 C22 C23 . . . . 173.00 ?
N2 C26 C22 C21 . . . . -178.97 ?
N2 C26 C22 C23 . . . . 0.09 ?
N2 C25 C24 C23 . . . . 0.29 ?
N2 C25 C24 H24 . . . . -179.94 ?
N1 C19 C18 C17 . . . . 0.27 ?
N1 C19 C18 H18 . . . . -179.76 ?
N1 C20 C16 C15 . . . . -179.00 ?
N1 C20 C16 C17 . . . . 0.82 ?
C2 C1 O1 H1 . . . . 177.77 ?
C2 C7 C6 C5 . . . . 1.60 ?
C2 C3 C4 C5 . . . . 0.47 ?
C9 C8 O7 H7 . . . . 177.95 ?
C9 C14 C13 C12 . . . . 0.16 ?
C9 C10 C11 C12 . . . . 1.65 ?
C14 C13 O10 H10 . . . . 26.76 ?
C14 C13 C12 C11 . . . . 1.18 ?
C14 C9 C10 C11 . . . . -0.29 ?
C14 C9 C10 H10A . . . . 179.75 ?
H14A C14 C13 C12 . . . . -179.79 ?
H14A C14 C9 C8 . . . . 1.45 ?
H14A C14 C9 C10 . . . . 179.34 ?
C12 C13 O10 H10 . . . . -154.64 ?
C12 C11 O8 H8 . . . . -174.99 ?
C12 C11 C10 H10A . . . . -178.39 ?
C6 C5 C4 C3 . . . . 0.86 ?
C6 C7 C2 C1 . . . . 179.70 ?
C6 C7 C2 C3 . . . . -0.26 ?
C11 C12 O9 H9 . . . . -6.86 ?
C11 C10 C9 C8 . . . . 177.57 ?
C19 N1 C20 C16 . . . . -0.38 ?
C19 N1 C20 H20 . . . . 179.70 ?
C19 C18 C17 C16 . . . . 0.19 ?
C19 C18 C17 H17 . . . . -179.95 ?
H19 C19 N1 C20 . . . . 179.85 ?
H19 C19 N1 H14 . . . . -5.19 ?
H19 C19 C18 C17 . . . . -179.76 ?
H19 C19 C18 H18 . . . . 0.21 ?
C3 C4 O3 H3 . . . . -6.30 ?
C3 C2 C7 H7A . . . . 179.69 ?
H3A C3 C4 C5 . . . . -179.60 ?
H3A C3 C2 C1 . . . . -0.68 ?
H3A C3 C2 C7 . . . . 179.29 ?
C20 N1 C19 C18 . . . . -0.18 ?
C20 C16 C17 C18 . . . . -0.72 ?
C20 C16 C17 H17 . . . . 179.42 ?
H20 C20 N1 H14 . . . . 4.81 ?
H20 C20 C16 C15 . . . . 0.92 ?
H20 C20 C16 C17 . . . . -179.27 ?
C4 C5 C6 C7 . . . . -1.91 ?
C4 C3 C2 C1 . . . . 179.26 ?
C4 C3 C2 C7 . . . . -0.78 ?
C7 C6 O5 H5 . . . . 179.54 ?
H7A C7 C6 C5 . . . . -178.35 ?
H7A C7 C2 C1 . . . . -0.34 ?
C8 C9 C14 C13 . . . . -178.51 ?
C8 C9 C10 H10A . . . . -2.39 ?
C15 C16 C17 C18 . . . . 179.10 ?
C15 C16 C17 H17 . . . . -0.76 ?
C25 N2 C26 C22 . . . . -0.77 ?
C25 N2 C26 H26 . . . . 179.11 ?
C25 C24 C23 C22 . . . . -0.94 ?
C25 C24 C23 H23 . . . . 179.12 ?
H25 C25 N2 C26 . . . . -179.25 ?
H25 C25 N2 H2 . . . . 3.85 ?
H25 C25 C24 C23 . . . . -179.88 ?
H25 C25 C24 H24 . . . . -0.12 ?
C22 C26 N2 H2 . . . . 176.27 ?
C22 C23 C24 H24 . . . . 179.30 ?
C24 C25 N2 C26 . . . . 0.57 ?
C24 C25 N2 H2 . . . . -176.33 ?
C24 C23 C22 C21 . . . . 179.77 ?
C24 C23 C22 C26 . . . . 0.75 ?
H24 C24 C23 H23 . . . . -0.64 ?
C13 C12 O9 H9 . . . . 172.88 ?
C13 C12 C11 C10 . . . . -2.09 ?
C13 C14 C9 C10 . . . . -0.61 ?
C18 C19 N1 H14 . . . . 174.78 ?
H18 C18 C17 C16 . . . . -179.78 ?
H18 C18 C17 H17 . . . . 0.08 ?
C16 C20 N1 H14 . . . . -175.27 ?
C10 C11 O8 H8 . . . . 5.77 ?
C26 C22 C23 H23 . . . . -179.31 ?
H26 C26 N2 H2 . . . . -3.85 ?
H26 C26 C22 C21 . . . . 1.15 ?
H26 C26 C22 C23 . . . . -179.79 ?
C21 C22 C23 H23 . . . . -0.29 ?
C5 C6 O5 H5 . . . . 0.21 ?
C5 C4 O3 H3 . . . . 172.55 ?
