#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246036.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_7246036
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, 1.5(H2 O), C6 H5 N O2'
_chemical_formula_sum            'C13 H14 N O8.5'
_chemical_formula_weight         320.25
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2022-05-15
_audit_creation_method
;
FinalCif V89 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                93.001(16)
_cell_angle_beta                 116.196(17)
_cell_angle_gamma                113.954(14)
_cell_formula_units_Z            4
_cell_length_a                   11.839(5)
_cell_length_b                   11.905(6)
_cell_length_c                   12.412(5)
_cell_measurement_reflns_used    141
_cell_measurement_temperature    360(2)
_cell_measurement_theta_max      19.51
_cell_measurement_theta_min      3.09
_cell_volume                     1376.1(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker BIS V6.2.10/2018-10-02'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      360.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3847
_diffrn_reflns_av_unetI/netI     0.6432
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8730
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_min         2.311
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1110 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.7938.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_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         0.298
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.4441
_refine_ls_R_factor_gt           0.1244
_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)+(0.0332P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.3065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                994
_reflns_number_total             4939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01149b2.cif
_cod_data_source_block           mo_ga_infal_360_2132021_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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         640.50
_cod_original_formula_moiety         '2(C7 H6 O5), 3(H2 O), 2(C6 H5 N O2)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1376.0(11)
_cod_database_code               7246036
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O17(H17A,H17B), O16(H16A,H16B), O15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C14(H14), C17(H17), C20(H20), C7(H7A), C10(H10A), C3(H3A),
 C19(H19), C26(H26), C24(H24), C25(H25), C23(H23), C18(H18)
2.c Idealised tetrahedral OH refined as rotating group:
 O7(H7), O4(H4), O9(H9), O10(H10), O5(H5), O1(H1A), O8(H8)
2.d Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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.
;
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
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
O2 O 0.4739(10) 0.2843(8) 0.0743(8) 0.061(3) Uani 1 1 d . . . . .
O17 O 1.1993(11) 0.3711(12) 0.5579(9) 0.083(4) Uani 1 1 d G . . . .
H17A H 1.287130 0.424322 0.608170 0.124 Uiso 1 1 d G U . . .
H17B H 1.158680 0.368118 0.600373 0.124 Uiso 1 1 d G U . . .
O11 O 0.0033(10) 0.9079(9) 0.1697(8) 0.065(3) Uani 1 1 d . . . . .
O14 O 0.5625(11) 0.8941(10) 0.7011(9) 0.076(4) Uani 1 1 d . . . . .
O7 O 0.0168(10) 0.4951(10) -0.2030(8) 0.060(3) Uani 1 1 d . . . . .
H7 H -0.038747 0.461255 -0.278404 0.090 Uiso 1 1 calc R U . . .
O3 O 0.9119(10) 0.3076(10) 0.4456(9) 0.070(4) Uani 1 1 d . . . . .
H3 H 0.888(11) 0.359(13) 0.468(4) 0.105 Uiso 1 1 calc R U . . .
O4 O 0.9917(11) 0.1666(9) 0.3439(8) 0.063(3) Uani 1 1 d . . . . .
H4 H 1.039079 0.217242 0.413852 0.095 Uiso 1 1 calc R U . . .
O16 O 0.8114(11) 0.4234(10) 0.5481(10) 0.065(3) Uani 1 1 d G . . . .
H16A H 0.830121 0.495625 0.533056 0.098 Uiso 1 1 d G U . . .
H16B H 0.720360 0.381567 0.509383 0.098 Uiso 1 1 d G U . . .
O9 O 0.5145(10) 0.6483(10) 0.3504(8) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.478786 0.661589 0.389782 0.098 Uiso 1 1 calc R U . . .
O10 O 0.5434(9) 0.5061(9) 0.2070(9) 0.061(3) Uani 1 1 d . . . . .
H10 H 0.513208 0.428524 0.193680 0.091 Uiso 1 1 calc R U . . .
O15 O 0.2294(11) 0.2101(8) -0.2199(11) 0.068(3) Uani 1 1 d G . . . .
H15A H 0.189884 0.129723 -0.230271 0.102 Uiso 1 1 d G U . . .
H15B H 0.196575 0.237675 -0.182344 0.102 Uiso 1 1 d G U . . .
O5 O 0.8407(10) 0.0470(9) 0.0963(9) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.924140 0.066818 0.146551 0.095 Uiso 1 1 calc R U . . .
O1 O 0.4517(11) 0.1683(10) -0.0878(9) 0.062(3) Uani 1 1 d . . . . .
H1A H 0.382514 0.180128 -0.125800 0.093 Uiso 1 1 calc R U . . .
O12 O 0.1180(9) 0.8020(9) 0.1728(8) 0.061(3) Uani 1 1 d . . . . .
O6 O 0.1313(10) 0.4020(9) -0.2394(8) 0.066(3) Uani 1 1 d . . . . .
O13 O 0.4783(11) 0.7377(10) 0.5360(10) 0.079(3) Uani 1 1 d . . . . .
O8 O 0.3075(12) 0.7171(11) 0.2574(9) 0.086(4) Uani 1 1 d . . . . .
H8 H 0.237527 0.728144 0.220640 0.129 Uiso 1 1 calc R U . . .
N2 N 0.8611(13) 0.7993(11) 0.9230(11) 0.058(4) Uani 1 1 d . . . . .
H2 H 0.910449 0.837897 1.001780 0.070 Uiso 1 1 calc R U . . .
N1 N 0.3678(12) 0.9443(11) 0.5652(11) 0.065(4) Uani 1 1 d . . . . .
H1 H 0.435462 0.926311 0.606580 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4180(15) 0.6090(13) 0.2256(14) 0.044(4) Uani 1 1 d . . . . .
C2 C 0.6409(14) 0.2053(12) 0.1140(13) 0.040(4) Uani 1 1 d . . . . .
C14 C 0.3344(15) 0.4851(12) 0.0233(13) 0.044(4) Uani 1 1 d . . . . .
H14 H 0.344366 0.433680 -0.027209 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6777(15) 0.7668(14) 0.7264(13) 0.045(4) Uani 1 1 d . . . . .
C9 C 0.2232(14) 0.5146(12) -0.0307(13) 0.038(4) Uani 1 1 d . . . . .
C8 C 0.1223(15) 0.4658(14) -0.1654(13) 0.051(4) Uani 1 1 d . . . . .
C17 C 0.1501(15) 0.9964(13) 0.4305(13) 0.057(5) Uani 1 1 d . . . . .
H17 H 0.074334 1.013185 0.386875 0.068 Uiso 1 1 calc R U . . .
C20 C 0.2884(16) 0.8970(13) 0.4404(13) 0.055(4) Uani 1 1 d . . . . .
H20 H 0.306027 0.842719 0.401206 0.066 Uiso 1 1 calc R U . . .
C5 C 0.8784(15) 0.1851(14) 0.2706(14) 0.050(4) Uani 1 1 d . . . . .
C16 C 0.1789(16) 0.9263(14) 0.3659(13) 0.051(4) Uani 1 1 d . . . . .
C7 C 0.6815(16) 0.1325(12) 0.0627(13) 0.056(4) Uani 1 1 d . . . . .
H7A H 0.632587 0.093565 -0.022875 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4305(15) 0.5307(13) 0.1508(13) 0.046(4) Uani 1 1 d . . . . .
C10 C 0.2083(15) 0.5902(11) 0.0479(13) 0.045(4) Uani 1 1 d . . . . .
H10A H 0.131533 0.607268 0.014777 0.054 Uiso 1 1 calc R U . . .
C1 C 0.5177(15) 0.2251(13) 0.0335(15) 0.050(4) Uani 1 1 d . . . . .
C15 C 0.0965(16) 0.8718(15) 0.2292(14) 0.056(5) Uani 1 1 d . . . . .
C3 C 0.7148(17) 0.2667(13) 0.2397(16) 0.055(5) Uani 1 1 d . . . . .
H3A H 0.685684 0.315767 0.270806 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3092(16) 0.6395(13) 0.1755(13) 0.051(4) Uani 1 1 d . . . . .
C4 C 0.8282(17) 0.2550(13) 0.3160(14) 0.047(4) Uani 1 1 d . . . . .
C19 C 0.3431(16) 1.0193(14) 0.6263(13) 0.058(4) Uani 1 1 d . . . . .
H19 H 0.400765 1.054810 0.712639 0.069 Uiso 1 1 calc R U . . .
C26 C 0.7624(17) 0.8289(14) 0.8505(15) 0.060(5) Uani 1 1 d . . . . .
H26 H 0.750915 0.892246 0.884344 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5649(15) 0.8056(17) 0.6485(13) 0.064(5) Uani 1 1 d . . . . .
C24 C 0.8101(17) 0.6538(15) 0.7565(16) 0.066(5) Uani 1 1 d . . . . .
H24 H 0.827204 0.594765 0.723318 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8899(16) 0.7135(14) 0.8826(14) 0.056(5) Uani 1 1 d . . . . .
H25 H 0.960290 0.695217 0.937217 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7051(16) 0.6811(13) 0.6793(13) 0.060(5) Uani 1 1 d . . . . .
H23 H 0.651852 0.640684 0.593825 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7973(16) 0.1216(13) 0.1450(15) 0.053(4) Uani 1 1 d . . . . .
C18 C 0.2306(19) 1.0428(14) 0.5587(16) 0.070(5) Uani 1 1 d . . . . .
H18 H 0.208795 1.090620 0.600348 0.084 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
H17A O17 H17B 104.5 . . ?
C8 O7 H7 109.5 . . ?
C4 O3 H3 109.5 . . ?
C5 O4 H4 109.5 . . ?
H16A O16 H16B 104.5 . . ?
C12 O9 H9 109.5 . . ?
C13 O10 H10 109.5 . . ?
H15A O15 H15B 104.5 . . ?
C6 O5 H5 109.5 . . ?
C1 O1 H1A 109.5 . . ?
C11 O8 H8 109.5 . . ?
C26 N2 H2 117.7 . . ?
C26 N2 C25 124.6(13) . . ?
C25 N2 H2 117.7 . . ?
C20 N1 H1 119.6 . . ?
C20 N1 C19 120.8(12) . . ?
C19 N1 H1 119.6 . . ?
O9 C12 C13 116.4(12) . . ?
O9 C12 C11 122.9(12) . . ?
C11 C12 C13 120.7(14) . . ?
C7 C2 C1 121.0(13) . . ?
C3 C2 C7 122.6(13) . . ?
C3 C2 C1 116.3(12) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C9 121.2(12) . . ?
C26 C22 C21 116.9(14) . . ?
C26 C22 C23 117.9(14) . . ?
C23 C22 C21 125.0(14) . . ?
C14 C9 C8 120.7(12) . . ?
C14 C9 C10 118.4(13) . . ?
C10 C9 C8 120.9(12) . . ?
O7 C8 C9 114.2(11) . . ?
O6 C8 O7 121.7(13) . . ?
O6 C8 C9 124.1(13) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(14) . . ?
C18 C17 H17 119.3 . . ?
N1 C20 H20 118.6 . . ?
N1 C20 C16 122.7(12) . . ?
C16 C20 H20 118.6 . . ?
O4 C5 C4 124.7(14) . . ?
O4 C5 C6 118.2(13) . . ?
C6 C5 C4 116.7(14) . . ?
C17 C16 C20 115.3(13) . . ?
C17 C16 C15 124.5(13) . . ?
C20 C16 C15 119.9(12) . . ?
C2 C7 H7A 121.9 . . ?
C6 C7 C2 116.2(13) . . ?
C6 C7 H7A 121.9 . . ?
O10 C13 C12 117.4(13) . . ?
O10 C13 C14 122.9(12) . . ?
C12 C13 C14 119.6(13) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 C9 119.7(13) . . ?
C11 C10 H10A 120.2 . . ?
O2 C1 O1 121.3(13) . . ?
O2 C1 C2 123.7(14) . . ?
O1 C1 C2 114.9(12) . . ?
O11 C15 C16 115.1(12) . . ?
O12 C15 O11 120.9(14) . . ?
O12 C15 C16 123.8(13) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 C2 119.0(13) . . ?
C4 C3 H3A 120.5 . . ?
O8 C11 C12 115.6(13) . . ?
O8 C11 C10 124.1(13) . . ?
C12 C11 C10 120.3(12) . . ?
O3 C4 C5 112.0(14) . . ?
C3 C4 O3 126.3(13) . . ?
C3 C4 C5 121.7(14) . . ?
N1 C19 H19 120.7 . . ?
N1 C19 C18 118.6(14) . . ?
C18 C19 H19 120.7 . . ?
N2 C26 C22 119.9(13) . . ?
N2 C26 H26 120.0 . . ?
C22 C26 H26 120.0 . . ?
O14 C21 O13 126.5(15) . . ?
O14 C21 C22 118.0(14) . . ?
O13 C21 C22 115.4(14) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(13) . . ?
N2 C25 C24 116.5(14) . . ?
N2 C25 H25 121.8 . . ?
C24 C25 H25 121.8 . . ?
C22 C23 C24 120.8(14) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C5 C6 O5 118.7(13) . . ?
C7 C6 O5 117.7(14) . . ?
C7 C6 C5 123.5(13) . . ?
C17 C18 C19 120.9(14) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
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
O2 C1 1.230(13) . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8500 . ?
O11 C15 1.282(15) . ?
O14 C21 1.227(15) . ?
O7 H7 0.8200 . ?
O7 C8 1.325(14) . ?
O3 H3 0.85(12) . ?
O3 C4 1.395(15) . ?
O4 H4 0.8200 . ?
O4 C5 1.364(14) . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8501 . ?
O9 H9 0.8200 . ?
O9 C12 1.360(15) . ?
O10 H10 0.8200 . ?
O10 C13 1.369(14) . ?
O15 H15A 0.8499 . ?
O15 H15B 0.8500 . ?
O5 H5 0.8200 . ?
O5 C6 1.416(12) . ?
O1 H1A 0.8200 . ?
O1 C1 1.327(15) . ?
O12 C15 1.231(13) . ?
O6 C8 1.230(13) . ?
O13 C21 1.265(15) . ?
O8 H8 0.8200 . ?
O8 C11 1.350(13) . ?
N2 H2 0.8600 . ?
N2 C26 1.318(15) . ?
N2 C25 1.339(14) . ?
N1 H1 0.8600 . ?
N1 C20 1.338(15) . ?
N1 C19 1.340(14) . ?
C12 C13 1.379(15) . ?
C12 C11 1.368(17) . ?
C2 C7 1.393(14) . ?
C2 C1 1.482(17) . ?
C2 C3 1.375(17) . ?
C14 H14 0.9300 . ?
C14 C9 1.388(15) . ?
C14 C13 1.383(17) . ?
C22 C26 1.356(18) . ?
C22 C21 1.529(18) . ?
C22 C23 1.364(15) . ?
C9 C8 1.460(17) . ?
C9 C10 1.407(14) . ?
C17 H17 0.9300 . ?
C17 C16 1.364(14) . ?
C17 C18 1.373(18) . ?
C20 H20 0.9300 . ?
C20 C16 1.414(17) . ?
C5 C4 1.418(15) . ?
C5 C6 1.374(17) . ?
C16 C15 1.469(17) . ?
C7 H7A 0.9300 . ?
C7 C6 1.364(18) . ?
C10 H10A 0.9300 . ?
C10 C11 1.395(17) . ?
C3 H3A 0.9300 . ?
C3 C4 1.328(18) . ?
C19 H19 0.9300 . ?
C19 C18 1.377(18) . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.371(18) . ?
C24 C23 1.370(18) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
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
O4 C5 C4 O3 2(2) . . . . ?
O4 C5 C4 C3 -178.3(14) . . . . ?
O4 C5 C6 O5 -4(2) . . . . ?
O4 C5 C6 C7 180.0(14) . . . . ?
O9 C12 C13 O10 -4.0(19) . . . . ?
O9 C12 C13 C14 178.8(13) . . . . ?
O9 C12 C11 O8 3(2) . . . . ?
O9 C12 C11 C10 -176.2(13) . . . . ?
N1 C20 C16 C17 -6(2) . . . . ?
N1 C20 C16 C15 179.5(13) . . . . ?
N1 C19 C18 C17 -4(2) . . . . ?
C2 C7 C6 O5 179.3(11) . . . . ?
C2 C7 C6 C5 -5(2) . . . . ?
C2 C3 C4 O3 -178.0(13) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C14 C9 C8 O7 176.2(13) . . . . ?
C14 C9 C8 O6 -3(2) . . . . ?
C14 C9 C10 C11 3.8(18) . . . . ?
C9 C14 C13 O10 -178.4(12) . . . . ?
C9 C14 C13 C12 -1(2) . . . . ?
C9 C10 C11 O8 177.2(12) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C8 C9 C10 C11 -177.7(13) . . . . ?
C17 C16 C15 O11 9(2) . . . . ?
C17 C16 C15 O12 -175.2(14) . . . . ?
C20 N1 C19 C18 3(2) . . . . ?
C20 C16 C15 O11 -177.5(14) . . . . ?
C20 C16 C15 O12 -1(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C7 C2 C1 O2 177.1(13) . . . . ?
C7 C2 C1 O1 0.3(19) . . . . ?
C7 C2 C3 C4 -1(2) . . . . ?
C13 C12 C11 O8 -179.9(13) . . . . ?
C13 C12 C11 C10 1(2) . . . . ?
C13 C14 C9 C8 -179.9(13) . . . . ?
C13 C14 C9 C10 -1.4(19) . . . . ?
C10 C9 C8 O7 -2.3(19) . . . . ?
C10 C9 C8 O6 178.1(13) . . . . ?
C1 C2 C7 C6 179.3(13) . . . . ?
C1 C2 C3 C4 -178.4(13) . . . . ?
C3 C2 C7 C6 2(2) . . . . ?
C3 C2 C1 O2 -5(2) . . . . ?
C3 C2 C1 O1 177.7(13) . . . . ?
C11 C12 C13 O10 178.9(13) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C4 C5 C6 O5 -177.9(12) . . . . ?
C4 C5 C6 C7 6(2) . . . . ?
C19 N1 C20 C16 2(2) . . . . ?
C26 N2 C25 C24 0(2) . . . . ?
C26 C22 C21 O14 4(2) . . . . ?
C26 C22 C21 O13 -173.2(14) . . . . ?
C26 C22 C23 C24 3(2) . . . . ?
C21 C22 C26 N2 179.5(13) . . . . ?
C21 C22 C23 C24 179.0(15) . . . . ?
C25 N2 C26 C22 3(2) . . . . ?
C25 C24 C23 C22 0(2) . . . . ?
C23 C22 C26 N2 -5(2) . . . . ?
C23 C22 C21 O14 -172.1(14) . . . . ?
C23 C22 C21 O13 11(2) . . . . ?
C23 C24 C25 N2 -1(2) . . . . ?
C6 C5 C4 O3 175.4(13) . . . . ?
C6 C5 C4 C3 -5(2) . . . . ?
C18 C17 C16 C20 5(2) . . . . ?
C18 C17 C16 C15 179.0(15) . . . . ?
