#------------------------------------------------------------------------------
#$Date: 2024-09-02 11:36:32 +0200 (Mon 02 de Sep de 2024) $
#$Revision: 294326 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/60/7246039.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_7246039
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         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                92.958(9)
_cell_angle_beta                 116.097(10)
_cell_angle_gamma                114.336(10)
_cell_formula_units_Z            4
_cell_length_a                   11.819(3)
_cell_length_b                   11.875(4)
_cell_length_c                   12.418(4)
_cell_measurement_reflns_used    258
_cell_measurement_temperature    310.00
_cell_measurement_theta_max      19.07
_cell_measurement_theta_min      3.10
_cell_volume                     1367.1(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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      310.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.2173
_diffrn_reflns_av_unetI/netI     0.2829
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7001
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        23.762
_diffrn_reflns_theta_max         23.762
_diffrn_reflns_theta_min         2.314
_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    0.133
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.7356.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.2744
_refine_ls_R_factor_gt           0.1036
_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)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1269
_reflns_number_total             3861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01149b2.cif
_cod_data_source_block           mo_ga5_infal_ht_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), 2(C6 H5 N O2), 3(H2 O)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1367.1(7)
_cod_database_code               7246039
_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:
 O16(H16A,H16B), O15(H15A,H15B), O17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1A), C26(H26), C14(H14), C20(H20), C10(H10A), C7(H7), C17(H17),
 C19(H19), C23(H23), C3(H3A), C25(H25), C24(H24), C18(H18)
2.c Idealised tetrahedral OH refined as rotating group:
 O9(H9), O4(H4), O1(H1), O7(H7A), O5(H5), O8(H8), O10(H10), 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
O9 O 0.5176(7) 0.6503(8) 0.3525(6) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.484788 0.671191 0.391163 0.070 Uiso 1 1 calc R U . . .
O4 O 0.9925(8) 0.1665(7) 0.3455(6) 0.049(2) Uani 1 1 d . . . . .
H4 H 1.044309 0.221741 0.413232 0.074 Uiso 1 1 calc R U . . .
O6 O 0.1344(7) 0.4048(8) -0.2376(7) 0.049(2) Uani 1 1 d . . . . .
O1 O 0.4511(8) 0.1683(7) -0.0884(6) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.391053 0.190432 -0.127566 0.071 Uiso 1 1 calc R U . . .
O7 O 0.0167(8) 0.4947(8) -0.2016(6) 0.051(2) Uani 1 1 d . . . . .
H7A H 0.003160 0.515950 -0.266119 0.076 Uiso 1 1 calc R U . . .
O11 O -0.0012(8) 0.9067(7) 0.1695(6) 0.051(2) Uani 1 1 d . . . . .
O2 O 0.4748(7) 0.2849(7) 0.0741(7) 0.053(2) Uani 1 1 d . . . . .
O16 O 0.8115(8) 0.4233(9) 0.5490(7) 0.052(2) Uani 1 1 d G . . . .
H16A H 0.824001 0.487312 0.519095 0.077 Uiso 1 1 d G U . . .
H16B H 0.720711 0.379445 0.516685 0.077 Uiso 1 1 d G U . . .
O12 O 0.1182(8) 0.8012(7) 0.1732(6) 0.052(2) Uani 1 1 d . . . . .
O5 O 0.8403(8) 0.0465(8) 0.0963(6) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.901954 0.036443 0.153218 0.076 Uiso 1 1 calc R U . . .
O8 O 0.3078(8) 0.7187(8) 0.2575(6) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.244185 0.737334 0.219724 0.086 Uiso 1 1 calc R U . . .
O10 O 0.5449(8) 0.5074(7) 0.2078(7) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.525391 0.438580 0.167453 0.084 Uiso 1 1 calc R U . . .
O3 O 0.9122(8) 0.3075(8) 0.4468(7) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.877484 0.346333 0.466358 0.087 Uiso 1 1 calc R U . . .
O15 O 0.2285(9) 0.2056(9) -0.2201(8) 0.055(2) Uani 1 1 d G . . . .
H15A H 0.263988 0.286695 -0.208243 0.083 Uiso 1 1 d G U . . .
H15B H 0.161093 0.184438 -0.203716 0.083 Uiso 1 1 d G U . . .
O14 O 0.5653(8) 0.8969(9) 0.7008(7) 0.066(3) Uani 1 1 d . . . . .
O13 O 0.4770(8) 0.7374(8) 0.5356(7) 0.065(3) Uani 1 1 d . . . . .
O17 O 1.2008(9) 0.3739(10) 0.5565(6) 0.068(3) Uani 1 1 d G . . . .
H17A H 1.159740 0.385855 0.594064 0.102 Uiso 1 1 d G U . . .
H17B H 1.290311 0.418317 0.609672 0.102 Uiso 1 1 d G U . . .
N2 N 0.8636(9) 0.7998(9) 0.9260(8) 0.044(3) Uani 1 1 d . . . . .
H2 H 0.914009 0.837242 1.005107 0.053 Uiso 1 1 calc R U . . .
N1 N 0.3653(9) 0.9460(9) 0.5632(8) 0.043(3) Uani 1 1 d . . . . .
H1A H 0.433178 0.928453 0.605222 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2215(10) 0.5137(10) -0.0279(9) 0.032(3) Uani 1 1 d . . . . .
C4 C 0.8328(11) 0.2520(11) 0.3190(10) 0.037(3) Uani 1 1 d . . . . .
C26 C 0.7635(10) 0.8299(11) 0.8531(9) 0.039(3) Uani 1 1 d . . . . .
H26 H 0.750953 0.891895 0.887844 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4197(11) 0.6078(10) 0.2273(10) 0.037(3) Uani 1 1 d . . . . .
C14 C 0.3353(10) 0.4846(10) 0.0219(9) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.346095 0.435435 -0.029776 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2890(10) 0.8992(10) 0.4394(9) 0.038(3) Uani 1 1 d . . . . .
H20 H 0.310463 0.848587 0.400251 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2102(11) 0.5915(10) 0.0477(10) 0.035(3) Uani 1 1 d . . . . .
H10A H 0.136523 0.612435 0.013515 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3079(11) 0.6387(11) 0.1744(10) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.6403(11) 0.2064(10) 0.1127(10) 0.038(3) Uani 1 1 d . . . . .
C5 C 0.8754(11) 0.1827(11) 0.2727(10) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.8026(12) 0.1231(11) 0.1463(11) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.0949(12) 0.8736(11) 0.2283(11) 0.048(3) Uani 1 1 d . . . . .
C16 C 0.1789(10) 0.9239(11) 0.3677(9) 0.039(3) Uani 1 1 d . . . . .
C21 C 0.5629(11) 0.8033(12) 0.6472(10) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.4305(10) 0.5308(11) 0.1496(9) 0.039(3) Uani 1 1 d . . . . .
C22 C 0.6793(10) 0.7694(11) 0.7269(10) 0.038(3) Uani 1 1 d . . . . .
C7 C 0.6822(10) 0.1324(9) 0.0640(9) 0.035(3) Uani 1 1 d . . . . .
H7 H 0.631241 0.090515 -0.021063 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1509(12) 0.9982(11) 0.4306(10) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.077177 1.016680 0.384840 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3394(11) 1.0198(11) 0.6244(10) 0.046(3) Uani 1 1 d . . . . .
H19 H 0.396194 1.053326 0.710916 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1214(11) 0.4641(11) -0.1646(11) 0.041(3) Uani 1 1 d . . . . .
C23 C 0.7016(11) 0.6793(11) 0.6776(10) 0.043(3) Uani 1 1 d . . . . .
H23 H 0.645753 0.637140 0.592388 0.052 Uiso 1 1 calc R U . . .
C1 C 0.5148(12) 0.2230(12) 0.0315(11) 0.047(3) Uani 1 1 d . . . . .
C3 C 0.7141(11) 0.2642(11) 0.2394(10) 0.048(3) Uani 1 1 d . . . . .
H3A H 0.684357 0.311464 0.271770 0.057 Uiso 1 1 calc R U . . .
C25 C 0.8881(12) 0.7130(12) 0.8797(11) 0.053(4) Uani 1 1 d . . . . .
H25 H 0.959713 0.695193 0.932568 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8081(11) 0.6518(12) 0.7559(11) 0.053(4) Uani 1 1 d . . . . .
H24 H 0.824229 0.591462 0.723154 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2285(12) 1.0461(12) 0.5591(10) 0.054(4) Uani 1 1 d . . . . .
H18 H 0.206847 1.094562 0.600288 0.065 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
C12 O9 H9 109.5 . . ?
C5 O4 H4 109.5 . . ?
C1 O1 H1 109.5 . . ?
C8 O7 H7A 109.5 . . ?
H16A O16 H16B 104.5 . . ?
C6 O5 H5 109.5 . . ?
C11 O8 H8 109.5 . . ?
C13 O10 H10 109.5 . . ?
C4 O3 H3 109.5 . . ?
H15A O15 H15B 104.5 . . ?
H17A O17 H17B 104.5 . . ?
C26 N2 H2 118.9 . . ?
C26 N2 C25 122.1(10) . . ?
C25 N2 H2 118.9 . . ?
C20 N1 H1A 119.1 . . ?
C20 N1 C19 121.8(9) . . ?
C19 N1 H1A 119.1 . . ?
C14 C9 C8 117.7(10) . . ?
C10 C9 C14 120.5(10) . . ?
C10 C9 C8 121.7(9) . . ?
O3 C4 C3 123.5(10) . . ?
C5 C4 O3 116.5(9) . . ?
C5 C4 C3 120.1(10) . . ?
N2 C26 H26 119.9 . . ?
N2 C26 C22 120.1(10) . . ?
C22 C26 H26 119.9 . . ?
O9 C12 C11 122.8(9) . . ?
O9 C12 C13 118.6(9) . . ?
C13 C12 C11 118.6(10) . . ?
C9 C14 H14 120.8 . . ?
C13 C14 C9 118.5(10) . . ?
C13 C14 H14 120.8 . . ?
N1 C20 H20 119.3 . . ?
N1 C20 C16 121.4(10) . . ?
C16 C20 H20 119.3 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 C11 120.1(9) . . ?
C11 C10 H10A 120.0 . . ?
O8 C11 C12 114.7(9) . . ?
O8 C11 C10 124.8(9) . . ?
C10 C11 C12 120.5(10) . . ?
C7 C2 C1 121.7(10) . . ?
C3 C2 C7 120.1(9) . . ?
C3 C2 C1 118.2(10) . . ?
C4 C5 O4 123.6(10) . . ?
C4 C5 C6 120.8(10) . . ?
C6 C5 O4 115.6(10) . . ?
O5 C6 C7 117.2(10) . . ?
C5 C6 O5 122.2(9) . . ?
C5 C6 C7 120.5(10) . . ?
O11 C15 C16 116.9(11) . . ?
O12 C15 O11 122.6(11) . . ?
O12 C15 C16 120.5(9) . . ?
C20 C16 C15 121.5(10) . . ?
C17 C16 C20 116.8(10) . . ?
C17 C16 C15 121.7(10) . . ?
O14 C21 C22 115.9(10) . . ?
O13 C21 O14 126.4(10) . . ?
O13 C21 C22 117.7(11) . . ?
O10 C13 C12 115.2(9) . . ?
O10 C13 C14 123.1(10) . . ?
C12 C13 C14 121.7(9) . . ?
C26 C22 C21 118.6(11) . . ?
C26 C22 C23 118.7(10) . . ?
C23 C22 C21 122.7(10) . . ?
C2 C7 H7 120.9 . . ?
C6 C7 C2 118.2(10) . . ?
C6 C7 H7 120.9 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(10) . . ?
C18 C17 H17 118.9 . . ?
N1 C19 H19 120.0 . . ?
N1 C19 C18 120.0(10) . . ?
C18 C19 H19 120.0 . . ?
O6 C8 O7 122.7(10) . . ?
O6 C8 C9 124.4(9) . . ?
O7 C8 C9 112.9(10) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.7(11) . . ?
C24 C23 H23 120.2 . . ?
O1 C1 C2 115.3(11) . . ?
O2 C1 O1 122.6(10) . . ?
O2 C1 C2 122.1(11) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 C4 120.2(11) . . ?
C2 C3 H3A 119.9 . . ?
N2 C25 H25 120.2 . . ?
N2 C25 C24 119.6(10) . . ?
C24 C25 H25 120.2 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(12) . . ?
C25 C24 H24 120.1 . . ?
C17 C18 C19 117.7(11) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
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
O9 H9 0.8200 . ?
O9 C12 1.366(10) . ?
O4 H4 0.8200 . ?
O4 C5 1.381(10) . ?
O6 C8 1.220(12) . ?
O1 H1 0.8200 . ?
O1 C1 1.310(12) . ?
O7 H7A 0.8200 . ?
O7 C8 1.328(11) . ?
O11 C15 1.283(11) . ?
O2 C1 1.229(12) . ?
O16 H16A 0.8503 . ?
O16 H16B 0.8500 . ?
O12 C15 1.258(13) . ?
O5 H5 0.8200 . ?
O5 C6 1.388(11) . ?
O8 H8 0.8200 . ?
O8 C11 1.366(12) . ?
O10 H10 0.8200 . ?
O10 C13 1.378(10) . ?
O3 H3 0.8200 . ?
O3 C4 1.380(11) . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8499 . ?
O14 C21 1.250(12) . ?
O13 C21 1.249(12) . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8499 . ?
N2 H2 0.8600 . ?
N2 C26 1.336(10) . ?
N2 C25 1.345(13) . ?
N1 H1A 0.8600 . ?
N1 C20 1.329(11) . ?
N1 C19 1.341(12) . ?
C9 C14 1.408(11) . ?
C9 C10 1.370(13) . ?
C9 C8 1.478(13) . ?
C4 C5 1.345(13) . ?
C4 C3 1.388(12) . ?
C26 H26 0.9300 . ?
C26 C22 1.373(13) . ?
C12 C11 1.405(12) . ?
C12 C13 1.378(13) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(12) . ?
C20 H20 0.9300 . ?
C20 C16 1.377(11) . ?
C10 H10A 0.9300 . ?
C10 C11 1.379(13) . ?
C2 C7 1.397(13) . ?
C2 C1 1.483(13) . ?
C2 C3 1.376(13) . ?
C5 C6 1.378(13) . ?
C6 C7 1.394(12) . ?
C15 C16 1.494(14) . ?
C16 C17 1.376(14) . ?
C21 C22 1.527(12) . ?
C22 C23 1.377(14) . ?
C7 H7 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.378(13) . ?
C19 H19 0.9300 . ?
C19 C18 1.379(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(13) . ?
C3 H3A 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.351(14) . ?
C24 H24 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
O9 C12 C11 O8 2.3(16) . . . . ?
O9 C12 C11 C10 -178.8(10) . . . . ?
O9 C12 C13 O10 -1.9(16) . . . . ?
O9 C12 C13 C14 -179.9(10) . . . . ?
O4 C5 C6 O5 3.1(16) . . . . ?
O4 C5 C6 C7 179.7(10) . . . . ?
O11 C15 C16 C20 -176.9(11) . . . . ?
O11 C15 C16 C17 2.4(17) . . . . ?
O12 C15 C16 C20 3.7(18) . . . . ?
O12 C15 C16 C17 -176.9(12) . . . . ?
O5 C6 C7 C2 178.5(10) . . . . ?
O3 C4 C5 O4 -0.7(17) . . . . ?
O3 C4 C5 C6 179.7(10) . . . . ?
O3 C4 C3 C2 179.7(11) . . . . ?
O14 C21 C22 C26 9.1(16) . . . . ?
O14 C21 C22 C23 -172.0(11) . . . . ?
O13 C21 C22 C26 -172.2(11) . . . . ?
O13 C21 C22 C23 6.8(17) . . . . ?
N2 C26 C22 C21 178.1(10) . . . . ?
N2 C26 C22 C23 -0.9(17) . . . . ?
N2 C25 C24 C23 0.2(18) . . . . ?
N1 C20 C16 C15 178.8(10) . . . . ?
N1 C20 C16 C17 -0.6(17) . . . . ?
N1 C19 C18 C17 -2.4(18) . . . . ?
C9 C14 C13 O10 179.7(10) . . . . ?
C9 C14 C13 C12 -2.5(16) . . . . ?
C9 C10 C11 O8 178.7(11) . . . . ?
C9 C10 C11 C12 0.0(17) . . . . ?
C4 C5 C6 O5 -177.3(10) . . . . ?
C4 C5 C6 C7 -0.6(18) . . . . ?
C26 N2 C25 C24 -1.2(18) . . . . ?
C26 C22 C23 C24 0.0(17) . . . . ?
C14 C9 C10 C11 -2.1(16) . . . . ?
C14 C9 C8 O6 -3.5(17) . . . . ?
C14 C9 C8 O7 178.8(10) . . . . ?
C20 N1 C19 C18 1.8(18) . . . . ?
C20 C16 C17 C18 0.0(18) . . . . ?
C10 C9 C14 C13 3.3(16) . . . . ?
C10 C9 C8 O6 172.8(11) . . . . ?
C10 C9 C8 O7 -4.9(15) . . . . ?
C11 C12 C13 O10 178.4(10) . . . . ?
C11 C12 C13 C14 0.5(17) . . . . ?
C5 C4 C3 C2 -0.6(17) . . . . ?
C5 C6 C7 C2 1.7(16) . . . . ?
C15 C16 C17 C18 -179.4(11) . . . . ?
C16 C17 C18 C19 1.5(18) . . . . ?
C21 C22 C23 C24 -179.0(10) . . . . ?
C13 C12 C11 O8 -178.1(11) . . . . ?
C13 C12 C11 C10 0.8(17) . . . . ?
C22 C23 C24 C25 0.4(18) . . . . ?
C7 C2 C1 O1 -2.8(16) . . . . ?
C7 C2 C1 O2 177.9(11) . . . . ?
C7 C2 C3 C4 1.7(17) . . . . ?
C19 N1 C20 C16 -0.3(17) . . . . ?
C8 C9 C14 C13 179.7(10) . . . . ?
C8 C9 C10 C11 -178.3(10) . . . . ?
C1 C2 C7 C6 179.1(10) . . . . ?
C1 C2 C3 C4 -179.6(10) . . . . ?
C3 C4 C5 O4 179.7(10) . . . . ?
C3 C4 C5 C6 0.1(18) . . . . ?
C3 C2 C7 C6 -2.2(17) . . . . ?
C3 C2 C1 O1 178.5(11) . . . . ?
C3 C2 C1 O2 -0.8(17) . . . . ?
C25 N2 C26 C22 1.5(17) . . . . ?
