#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246041.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_7246041
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 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         '1 us Microfocus'
_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         0.45
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         34626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w =1/[1.0823*σ²(Fo²)+0.0003*Yo²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0331
_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           Multipolar
_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_database_code               7246041
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 0.982457(18) 0.504263(17) 1.202085(15) 0.012295(12) Uani 1 d . . . .
O O11 1.001703(19) 0.094871(18) 0.828395(15) 0.013736(13) Uani 1 d . . . .
O O1 0.547109(18) 0.828970(16) 1.087913(15) 0.012126(12) Uani 1 d . . . .
O O16 0.188884(19) 0.577229(17) 0.450471(16) 0.013602(12) Uani 1 d . . . .
O O6 0.865218(19) 0.595324(17) 1.238960(15) 0.012851(12) Uani 1 d . . . .
O O9 0.482256(18) 0.351100(17) 0.646485(15) 0.012715(12) Uani 1 d . . . .
O O2 0.528706(19) 0.718519(17) 0.925178(16) 0.013491(12) Uani 1 d . . . .
O O10 0.450496(18) 0.489468(17) 0.792923(16) 0.013779(12) Uani 1 d . . . .
O O4 0.009463(19) 0.836259(17) 0.652369(16) 0.013044(12) Uani 1 d . . . .
H H4 -0.05911 0.76383 0.57257 0.02401 Uani 1 d R U . .
O O5 0.159270(19) 0.953222(17) 0.902592(16) 0.012942(12) Uani 1 d . . . .
O O12 0.883740(19) 0.201594(17) 0.825713(15) 0.013072(12) Uani 1 d . . . .
O O8 0.69386(2) 0.284249(19) 0.740504(15) 0.015528(14) Uani 1 d . . . .
O O17 -0.19837(2) 0.623935(19) 0.443105(17) 0.015991(13) Uani 1 d . . . .
O O3 0.09070(2) 0.695219(19) 0.551145(16) 0.015279(13) Uani 1 d . . . .
O O15 0.76647(2) 0.789200(17) 1.218542(16) 0.014172(13) Uani 1 d . . . .
O O13 0.51932(2) 0.25817(2) 0.465433(16) 0.016583(14) Uani 1 d . . . .
O O14 0.43040(2) 0.100310(19) 0.296031(16) 0.015737(14) Uani 1 d . . . .
N N2 0.13520(2) 0.200052(18) 0.073308(17) 0.011165(12) Uani 1 d . . . .
N N1 0.63143(2) 0.050763(19) 0.434708(17) 0.011429(13) Uani 1 d . . . .
C C2 0.36004(2) 0.793968(19) 0.886108(19) 0.009434(13) Uani 1 d . . . .
C C9 0.77613(2) 0.486183(19) 1.028313(18) 0.008573(12) Uani 1 d . . . .
C C14 0.66297(2) 0.514982(19) 0.977643(18) 0.009542(13) Uani 1 d . . . .
H H14A 0.64957 0.57281 1.03624 0.02506 Uani 1 d R U . .
C C12 0.57875(2) 0.391640(19) 0.770799(18) 0.008954(12) Uani 1 d . . . .
C C6 0.19891(2) 0.879202(19) 0.855003(19) 0.009691(13) Uani 1 d . . . .
C C11 0.69053(2) 0.36082(2) 0.822615(18) 0.009573(13) Uani 1 d . . . .
C C19 0.65999(3) -0.02066(2) 0.37353(2) 0.012642(15) Uani 1 d . . . .
H H19 0.59078 -0.05502 0.27295 0.02616 Uani 1 d R U . .
C C3 0.28672(2) 0.73546(2) 0.757275(19) 0.010573(13) Uani 1 d . . . .
H H3A 0.32388 0.68317 0.71999 0.02574 Uani 1 d R U . .
C C20 0.70789(2) 0.09958(2) 0.559556(19) 0.010752(14) Uani 1 d . . . .
H H20 0.67389 0.15498 0.59740 0.02586 Uani 1 d R U . .
C C4 0.16786(2) 0.74739(2) 0.677347(19) 0.010433(13) Uani 1 d . . . .
C C7 0.31651(2) 0.865840(19) 0.935730(19) 0.010255(13) Uani 1 d . . . .
H H7A 0.37214 0.91108 1.03498 0.02549 Uani 1 d R U . .
C C8 0.87720(2) 0.534399(19) 1.165491(18) 0.009289(13) Uani 1 d . . . .
C C15 0.90685(2) 0.12930(2) 0.771828(18) 0.010072(13) Uani 1 d . . . .
C C25 0.11046(2) 0.28668(2) 0.12024(2) 0.012403(15) Uani 1 d . . . .
H H25 0.02703 0.30274 0.05237 0.02667 Uani 1 d R U . .
C C22 0.31899(2) 0.22860(2) 0.273711(18) 0.010012(13) Uani 1 d . . . .
C C24 0.19070(3) 0.34844(2) 0.24723(2) 0.013333(16) Uani 1 d . . . .
H H24 0.16954 0.41803 0.28272 0.02623 Uani 1 d R U . .
C C13 0.56527(2) 0.467791(19) 0.849370(18) 0.009049(12) Uani 1 d . . . .
C C18 0.77219(3) -0.04578(2) 0.43939(2) 0.013992(16) Uani 1 d . . . .
H H18 0.79349 -0.10352 0.38852 0.02670 Uani 1 d R U . .
C C16 0.82111(2) 0.07704(2) 0.631091(18) 0.009687(13) Uani 1 d . . . .
C C10 0.78999(2) 0.40921(2) 0.950549(18) 0.009612(13) Uani 1 d . . . .
H H10A 0.87534 0.38464 0.98755 0.02566 Uani 1 d R U . .
C C1 0.48460(2) 0.776723(19) 0.966837(19) 0.009646(13) Uani 1 d . . . .
C C26 0.23497(2) 0.16910(2) 0.145371(19) 0.010631(13) Uani 1 d . . . .
H H26 0.24593 0.09798 0.09874 0.02599 Uani 1 d R U . .
C C21 0.43205(2) 0.19367(2) 0.352010(19) 0.011382(14) Uani 1 d . . . .
C C5 0.12281(2) 0.818734(19) 0.726212(19) 0.009881(13) Uani 1 d . . . .
C C23 0.29687(2) 0.31978(2) 0.32478(2) 0.012460(15) Uani 1 d . . . .
H H23 0.36341 0.36767 0.42440 0.02575 Uani 1 d R U . .
C C17 0.85304(3) 0.00376(2) 0.56911(2) 0.012702(15) Uani 1 d . . . .
H H17 0.94040 -0.01519 0.62298 0.02694 Uani 1 d R U . .
H H15A 0.84521 0.82736 1.19848 0.02586 Uani 1 d R U . .
H H15B 0.75041 0.70052 1.21899 0.02572 Uani 1 d R U . .
H H17B -0.15017 0.62495 0.39519 0.02622 Uani 1 d R U . .
H H17A -0.29721 0.60191 0.37848 0.02675 Uani 1 d R U . .
H H16A 0.19303 0.50421 0.48621 0.02689 Uani 1 d R U . .
H H16B 0.29225 0.63707 0.47420 0.02700 Uani 1 d R U . .
H H7 1.04757 0.53902 1.29473 0.02248 Uani 1 d R U . .
H H9 0.50974 0.30920 0.59824 0.02226 Uani 1 d R U . .
H H10 0.47237 0.57172 0.84449 0.02201 Uani 1 d R U . .
H H8 0.77260 0.26205 0.78462 0.02251 Uani 1 d R U . .
H H14 0.54658 0.07345 0.38026 0.02533 Uani 1 d R U . .
H H5 0.07863 0.95619 0.83354 0.02353 Uani 1 d R U . .
H H1 0.62918 0.80863 1.13095 0.02174 Uani 1 d R U . .
H H3 0.13662 0.65420 0.52497 0.02321 Uani 1 d R U . .
H H2 0.07851 0.15960 -0.02165 0.02588 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 0.0033 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 110.410(14) . . . ?
C1 O1 H1 106.609(15) . . . ?
H16B O16 H16A 103.027(14) . . . ?
C12 O9 H9 111.409(14) . . . ?
C13 O10 H10 109.936(14) . . . ?
C5 O4 H4 110.088(15) . . . ?
C6 O5 H5 108.878(15) . . . ?
C11 O8 H8 111.154(14) . . . ?
H17B O17 H17A 103.444(15) . . . ?
C4 O3 H3 110.101(15) . . . ?
H15B O15 H15A 103.568(15) . . . ?
C26 N2 C25 122.539(17) . . . ?
C26 N2 H2 118.988(15) . . . ?
C25 N2 H2 118.414(16) . . . ?
C20 N1 C19 122.372(17) . . . ?
C20 N1 H14 119.157(15) . . . ?
C19 N1 H14 118.404(16) . . . ?
C1 C2 C7 121.669(16) . . . ?
C1 C2 C3 117.397(16) . . . ?
C7 C2 C3 120.934(16) . . . ?
C8 C9 C14 118.968(16) . . . ?
C8 C9 C10 120.805(15) . . . ?
C14 C9 C10 120.193(16) . . . ?
C13 C14 C9 119.586(16) . . . ?
C13 C14 H14A 119.183(15) . . . ?
C9 C14 H14A 121.230(15) . . . ?
O9 C12 C13 117.871(15) . . . ?
O9 C12 C11 122.738(15) . . . ?
C13 C12 C11 119.391(16) . . . ?
O5 C6 C5 120.253(16) . . . ?
O5 C6 C7 119.251(16) . . . ?
C5 C6 C7 120.493(17) . . . ?
O8 C11 C12 115.638(15) . . . ?
O8 C11 C10 124.073(16) . . . ?
C12 C11 C10 120.286(16) . . . ?
N1 C19 C18 120.031(18) . . . ?
N1 C19 H19 115.677(17) . . . ?
C18 C19 H19 124.292(18) . . . ?
C4 C3 C2 119.730(17) . . . ?
C4 C3 H3A 120.136(16) . . . ?
C2 C3 H3A 120.120(16) . . . ?
N1 C20 C16 120.419(16) . . . ?
N1 C20 H20 115.183(16) . . . ?
C16 C20 H20 124.397(16) . . . ?
O3 C4 C5 116.145(16) . . . ?
O3 C4 C3 124.045(17) . . . ?
C5 C4 C3 119.802(17) . . . ?
C6 C7 C2 119.046(16) . . . ?
C6 C7 H7A 119.457(16) . . . ?
C2 C7 H7A 121.497(16) . . . ?
O7 C8 O6 122.765(16) . . . ?
O7 C8 C9 113.454(15) . . . ?
O6 C8 C9 123.779(16) . . . ?
O12 C15 O11 124.060(17) . . . ?
O12 C15 C16 120.192(16) . . . ?
O11 C15 C16 115.747(16) . . . ?
N2 C25 C24 119.894(18) . . . ?
N2 C25 H25 115.246(17) . . . ?
C24 C25 H25 124.858(18) . . . ?
C21 C22 C26 118.751(16) . . . ?
C21 C22 C23 122.452(17) . . . ?
C26 C22 C23 118.790(17) . . . ?
C25 C24 C23 119.050(18) . . . ?
C25 C24 H24 118.629(18) . . . ?
C23 C24 H24 122.319(17) . . . ?
O10 C13 C12 116.101(15) . . . ?
O10 C13 C14 123.207(16) . . . ?
C12 C13 C14 120.678(16) . . . ?
C19 C18 C17 118.662(18) . . . ?
C19 C18 H18 118.966(18) . . . ?
C17 C18 H18 122.371(17) . . . ?
C15 C16 C20 121.211(16) . . . ?
C15 C16 C17 120.753(16) . . . ?
C20 C16 C17 118.035(17) . . . ?
C11 C10 C9 119.836(16) . . . ?
C11 C10 H10A 118.609(15) . . . ?
C9 C10 H10A 121.546(15) . . . ?
O1 C1 O2 121.566(17) . . . ?
O1 C1 C2 115.503(16) . . . ?
O2 C1 C2 122.929(16) . . . ?
N2 C26 C22 119.937(17) . . . ?
N2 C26 H26 116.822(16) . . . ?
C22 C26 H26 123.239(16) . . . ?
O13 C21 O14 125.493(18) . . . ?
O13 C21 C22 118.768(17) . . . ?
O14 C21 C22 115.739(17) . . . ?
O4 C5 C6 117.570(16) . . . ?
O4 C5 C4 122.420(16) . . . ?
C6 C5 C4 119.966(16) . . . ?
C22 C23 C24 119.780(18) . . . ?
C22 C23 H23 119.041(17) . . . ?
C24 C23 H23 121.178(18) . . . ?
C16 C17 C18 120.478(17) . . . ?
C16 C17 H17 119.230(16) . . . ?
C18 C17 H17 120.287(17) . . . ?
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 1.3293(3) . ?
O7 H7 0.99743 . ?
O11 C15 1.2784(3) . ?
O1 C1 1.3186(3) . ?
O1 H1 1.01753 . ?
O16 H16B 0.99483 . ?
O16 H16A 0.99485 . ?
O6 C8 1.2262(3) . ?
O9 C12 1.3546(3) . ?
O9 H9 0.99231 . ?
O2 C1 1.2297(3) . ?
O10 C13 1.3660(2) . ?
O10 H10 0.99801 . ?
O4 C5 1.3596(3) . ?
O4 H4 0.99486 . ?
O5 C6 1.3661(3) . ?
O5 H5 0.97876 . ?
O12 C15 1.2447(3) . ?
O8 C11 1.3533(2) . ?
O8 H8 1.00250 . ?
O17 H17B 0.98167 . ?
O17 H17A 0.98458 . ?
O3 C4 1.3586(3) . ?
O3 H3 0.99641 . ?
O15 H15B 0.97728 . ?
O15 H15A 0.98666 . ?
O13 C21 1.2573(3) . ?
O14 C21 1.2602(3) . ?
N2 C26 1.3390(3) . ?
N2 C25 1.3455(3) . ?
N2 H2 1.02455 . ?
N1 C20 1.3408(3) . ?
N1 C19 1.3422(3) . ?
N1 H14 1.08722 . ?
C2 C1 1.4786(3) . ?
C2 C7 1.3984(3) . ?
C2 C3 1.3996(3) . ?
C9 C8 1.4829(3) . ?
C9 C14 1.3999(3) . ?
C9 C10 1.4005(3) . ?
C14 C13 1.3917(3) . ?
C14 H14A 1.07839 . ?
C12 C13 1.3981(3) . ?
C12 C11 1.4029(3) . ?
C6 C5 1.4004(3) . ?
C6 C7 1.3911(3) . ?
C11 C10 1.3917(3) . ?
C19 C18 1.3836(3) . ?
C19 H19 1.08099 . ?
C3 C4 1.3894(3) . ?
C3 H3A 1.07941 . ?
C20 C16 1.3881(3) . ?
C20 H20 1.07931 . ?
C4 C5 1.4032(3) . ?
C7 H7A 1.07964 . ?
C15 C16 1.5090(3) . ?
C25 C24 1.3817(3) . ?
C25 H25 1.07788 . ?
C22 C21 1.5042(3) . ?
C22 C26 1.3900(3) . ?
C22 C23 1.3932(3) . ?
C24 C23 1.3945(3) . ?
C24 H24 1.07865 . ?
C18 C17 1.3918(3) . ?
C18 H18 1.08048 . ?
C16 C17 1.3947(3) . ?
C10 H10A 1.07807 . ?
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 2.4493(2) 3.2155(3) 127.017(13) 1_454
O17 H17B O6 0.982 2.05284(17) 2.9809(3) 156.914(7) 1_454
N2 H2 O11 1.025 1.63423(18) 2.6560(3) 174.604(3) 1_454
N2 H2 O12 1.025 2.52187(19) 3.2125(3) 124.283(11) 1_454
N2 H2 C15 1.025 2.3577(2) 3.3066(3) 153.548(7) 1_454
O5 H5 O11 0.979 2.17131(17) 2.8939(2) 129.471(10) 1_465
C19 H19 O1 1.081 2.34059(18) 3.2791(3) 144.231(12) 1_544
C18 H18 O15 1.080 2.22903(19) 3.2436(3) 155.550(9) 1_544
C26 H26 O5 1.079 2.41283(19) 3.3651(3) 146.399(12) 1_544
O4 H4 O17 0.995 1.7626(2) 2.7485(3) 170.332(4) 1
O4 H4 O3 0.995 2.33213(18) 2.7317(2) 102.873(11) 1
C20 H20 O8 1.079 2.14480(17) 3.1574(3) 155.229(8) 1
C23 H23 O9 1.082 2.55354(19) 3.5245(3) 148.896(12) 1
O15 H15B O6 0.977 2.14295(17) 2.9484(2) 138.686(11) 1
O17 H17B O3 0.982 2.3460(2) 2.7414(3) 103.151(11) 1
O9 H9 O8 0.992 2.27059(19) 2.7225(2) 106.394(10) 1
O9 H9 O13 0.992 1.79432(18) 2.7337(2) 156.628(7) 1
O10 H10 O2 0.998 1.64228(18) 2.6332(3) 171.331(4) 1
O8 H8 O12 1.002 1.65155(17) 2.6377(2) 166.875(5) 1
O8 H8 C15 1.002 2.6974(2) 3.5913(3) 148.608(10) 1
N1 H14 O13 1.087 2.5735(2) 3.3105(3) 124.309(11) 1
N1 H14 O14 1.087 1.48898(18) 2.5739(3) 175.080(3) 1
N1 H14 C21 1.087 2.2832(2) 3.2919(3) 153.470(7) 1
O5 H5 O4 0.979 2.19795(19) 2.7181(3) 111.816(11) 1
O1 H1 O15 1.018 1.62841(18) 2.6393(3) 171.672(4) 1
O3 H3 O16 0.996 1.71752(18) 2.7016(2) 168.651(5) 1
O17 H17A O9 0.985 2.36650(17) 3.1785(3) 139.306(12) 2_566
O17 H17A O10 0.985 1.9247(2) 2.7939(3) 145.738(12) 2_566
O16 H16A O17 0.995 1.78961(19) 2.7834(3) 176.7077(14 2_566
C17 H17 O4 1.079 2.20684(17) 3.1608(3) 146.152(12) 1_645
O7 H7 O16 0.997 1.78205(19) 2.7513(3) 162.959(6) 1_656
O16 H16B O13 0.995 1.7604(2) 2.7507(3) 173.124(3) 2_666
O16 H16B C21 0.995 2.6573(3) 3.5542(4) 150.068(7) 2_666
O15 H15B O10 0.977 2.3885(2) 3.1139(3) 130.569(12) 2_667
O15 H15A O11 0.987 1.82171(19) 2.8070(3) 176.2980(15 2_767
O15 H15A C15 0.987 2.5800(2) 3.4780(3) 151.330(7) 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(3) ?
O7 C8 C9 C10 . . . . 3.99(3) ?
O11 C15 C16 C20 . . . . 175.33(3) ?
O11 C15 C16 C17 . . . . -4.28(3) ?
O1 C1 C2 C7 . . . . 2.57(3) ?
O1 C1 C2 C3 . . . . -177.48(2) ?
O6 C8 O7 H7 . . . . -0.76 ?
O6 C8 C9 C14 . . . . 2.38(3) ?
O6 C8 C9 C10 . . . . -175.47(3) ?
O9 C12 C13 O10 . . . . 2.78(2) ?
O9 C12 C13 C14 . . . . -178.55(3) ?
O9 C12 C11 O8 . . . . -1.77(3) ?
O9 C12 C11 C10 . . . . 177.60(3) ?
O2 C1 O1 H1 . . . . -1.00 ?
O2 C1 C2 C7 . . . . -177.01(3) ?
O2 C1 C2 C3 . . . . 2.94(3) ?
O10 C13 C12 C11 . . . . -177.51(3) ?
O10 C13 C14 C9 . . . . 178.78(3) ?
O10 C13 C14 H14A . . . . -0.92 ?
O4 C5 C6 O5 . . . . -0.33(2) ?
O4 C5 C6 C7 . . . . -179.63(3) ?
O4 C5 C4 O3 . . . . -0.55(2) ?
O4 C5 C4 C3 . . . . 178.46(3) ?
H4 O4 C5 C6 . . . . -157.20 ?
H4 O4 C5 C4 . . . . 25.19 ?
O5 C6 C5 C4 . . . . 177.35(3) ?
O5 C6 C7 C2 . . . . -177.69(2) ?
O5 C6 C7 H7A . . . . 2.24 ?
O12 C15 C16 C20 . . . . -5.00(3) ?
O12 C15 C16 C17 . . . . 175.39(3) ?
O8 C11 C12 C13 . . . . 178.54(3) ?
O8 C11 C10 C9 . . . . -179.03(3) ?
O8 C11 C10 H10A . . . . -0.09 ?
O3 C4 C5 C6 . . . . -178.11(3) ?
O3 C4 C3 C2 . . . . 179.38(3) ?
O3 C4 C3 H3A . . . . 0.75 ?
O13 C21 C22 C26 . . . . 171.90(3) ?
O13 C21 C22 C23 . . . . -7.13(3) ?
O14 C21 C22 C26 . . . . -7.92(3) ?
O14 C21 C22 C23 . . . . 173.06(3) ?
N2 C26 C22 C21 . . . . -178.93(3) ?
N2 C26 C22 C23 . . . . 0.13(3) ?
N2 C25 C24 C23 . . . . 0.19(3) ?
N2 C25 C24 H24 . . . . 179.58 ?
N1 C20 C16 C15 . . . . -179.01(3) ?
N1 C20 C16 C17 . . . . 0.61(3) ?
N1 C19 C18 C17 . . . . 0.34(3) ?
N1 C19 C18 H18 . . . . 179.96 ?
C2 C1 O1 H1 . . . . 179.42 ?
C2 C7 C6 C5 . . . . 1.63(3) ?
C2 C3 C4 C5 . . . . 0.45(3) ?
C9 C8 O7 H7 . . . . 179.77 ?
C9 C14 C13 C12 . . . . 0.21(3) ?
C9 C10 C11 C12 . . . . 1.66(3) ?
C14 C13 O10 H10 . . . . 25.87 ?
C14 C13 C12 C11 . . . . 1.16(3) ?
C14 C9 C10 C11 . . . . -0.27(3) ?
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(3) ?
C6 C7 C2 C1 . . . . 179.69(3) ?
C6 C7 C2 C3 . . . . -0.26(3) ?
C11 C12 O9 H9 . . . . -7.92 ?
C11 C10 C9 C8 . . . . 177.55(3) ?
C19 N1 C20 C16 . . . . -0.20(3) ?
C19 N1 C20 H20 . . . . -179.77 ?
C19 C18 C17 C16 . . . . 0.08(3) ?
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(3) ?
C20 C16 C17 C18 . . . . -0.54(3) ?
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(3) ?
C4 C3 C2 C1 . . . . 179.27(3) ?
C4 C3 C2 C7 . . . . -0.78(3) ?
C7 C6 O5 H5 . . . . 177.13 ?
H7A C7 C6 C5 . . . . -178.44 ?
H7A C7 C2 C1 . . . . -0.24 ?
C8 C9 C14 C13 . . . . -178.53(3) ?
C8 C9 C10 H10A . . . . -1.35 ?
C15 C16 C17 C18 . . . . 179.07(3) ?
C15 C16 C17 H17 . . . . -0.18 ?
C25 N2 C26 C22 . . . . -0.85(3) ?
C25 N2 C26 H26 . . . . 179.58 ?
C25 C24 C23 C22 . . . . -0.87(3) ?
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(3) ?
C24 C25 N2 H2 . . . . -176.50 ?
C24 C23 C22 C21 . . . . 179.74(3) ?
C24 C23 C22 C26 . . . . 0.72(3) ?
H24 C24 C23 H23 . . . . -0.67 ?
C13 C12 O9 H9 . . . . 171.78 ?
C13 C12 C11 C10 . . . . -2.10(3) ?
C13 C14 C9 C10 . . . . -0.66(3) ?
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 . . . . 179.68 ?
C21 C22 C23 H23 . . . . 0.15 ?
C5 C6 O5 H5 . . . . -2.18 ?
C5 C4 O3 H3 . . . . 174.54 ?
