#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246037.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_7246037
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, C7 H6 O5, 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                93.021(16)
_cell_angle_beta                 116.163(16)
_cell_angle_gamma                113.993(13)
_cell_formula_units_Z            4
_cell_length_a                   11.855(4)
_cell_length_b                   11.927(5)
_cell_length_c                   12.429(4)
_cell_measurement_reflns_used    195
_cell_measurement_temperature    355(2)
_cell_measurement_theta_max      20.06
_cell_measurement_theta_min      3.09
_cell_volume                     1382.2(9)
_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      355.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.892
_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  0.3512
_diffrn_reflns_av_unetI/netI     0.5794
_diffrn_reflns_Laue_measured_fraction_full 0.892
_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            8637
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.337
_diffrn_reflns_theta_min         2.307
_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    0.131
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8312.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_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         0.333
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.3987
_refine_ls_R_factor_gt           0.1287
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.2369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1140
_reflns_number_total             4891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01149b2.cif
_cod_data_source_block           mo_ga5_infal_355k_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(C6 H5 N O2), 2(C7 H6 O5), 3(H2 O)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1382.1(9)
_cod_database_code               7246037
_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:
 N1(H1A), N2(H2), C26(H26), C10(H10A), C17(H17), C14(H14), C19(H19), C23(H23),
 C3(H3A), C7(H7), C20(H20), C24(H24), C25(H25), C18(H18)
2.c Idealised tetrahedral OH refined as rotating group:
 O7(H7A), O9(H9), O1(H1), O5(H5), O4(H4), O3(H3), O8(H8), O10(H10)
;
_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
O11 O 0.9986(9) 0.0923(8) 0.8320(7) 0.059(3) Uani 1 1 d . . . . .
O13 O 0.5232(9) 0.2637(9) 0.4630(8) 0.070(3) Uani 1 1 d . . . . .
O2 O 0.5277(8) 0.7171(7) 0.9268(7) 0.058(3) Uani 1 1 d . . . . .
O7 O 0.9838(9) 0.5050(9) 1.2038(7) 0.057(3) Uani 1 1 d . . . . .
H7A H 1.036898 0.539056 1.279271 0.086 Uiso 1 1 calc R U . . .
O9 O 0.4849(9) 0.3518(8) 0.6492(7) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.496827 0.301642 0.613365 0.087 Uiso 1 1 calc R U . . .
O1 O 0.5483(9) 0.8320(8) 1.0870(7) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.622941 0.828287 1.124580 0.080 Uiso 1 1 calc R U . . .
O5 O 0.1598(9) 0.9529(8) 0.9039(7) 0.054(2) Uani 1 1 d . . . . .
H5 H 0.086826 0.949748 0.848121 0.082 Uiso 1 1 calc R U . . .
O16 O 0.1880(9) 0.5768(9) 0.4515(8) 0.059(3) Uani 1 1 d G . . . .
H16A H 0.274098 0.636790 0.489750 0.088 Uiso 1 1 d G U . . .
H16B H 0.194573 0.509849 0.464414 0.088 Uiso 1 1 d G U . . .
O6 O 0.8660(8) 0.5966(7) 1.2385(7) 0.056(3) Uani 1 1 d . . . . .
O4 O 0.0075(9) 0.8336(8) 0.6548(7) 0.055(2) Uani 1 1 d . . . . .
H4 H -0.033855 0.789517 0.582781 0.082 Uiso 1 1 calc R U . . .
O3 O 0.0874(9) 0.6925(9) 0.5549(7) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.125511 0.659581 0.533105 0.099 Uiso 1 1 calc R U . . .
O12 O 0.8816(8) 0.1982(7) 0.8267(7) 0.060(3) Uani 1 1 d . . . . .
O8 O 0.6937(10) 0.2827(9) 0.7421(7) 0.070(3) Uani 1 1 d . . . . .
H8 H 0.746530 0.253260 0.779764 0.104 Uiso 1 1 calc R U . . .
O10 O 0.4547(9) 0.4925(8) 0.7914(8) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.473423 0.561116 0.830714 0.094 Uiso 1 1 calc R U . . .
O15 O 0.7725(11) 0.7934(8) 1.2207(9) 0.067(3) Uani 1 1 d G . . . .
H15A H 0.826860 0.802771 1.190741 0.101 Uiso 1 1 d G U . . .
H15B H 0.719660 0.712939 1.199799 0.101 Uiso 1 1 d G U . . .
O17 O -0.2013(9) 0.6264(10) 0.4425(7) 0.074(3) Uani 1 1 d G . . . .
H17A H -0.286253 0.613805 0.397086 0.110 Uiso 1 1 d G U . . .
H17B H -0.170040 0.612661 0.396154 0.110 Uiso 1 1 d G U . . .
O14 O 0.4366(9) 0.1059(8) 0.2996(7) 0.069(3) Uani 1 1 d . . . . .
N1 N 0.6347(10) 0.0555(9) 0.4375(9) 0.048(3) Uani 1 1 d . . . . .
H1A H 0.567895 0.074616 0.397010 0.058 Uiso 1 1 calc R U . . .
C16 C 0.8231(12) 0.0764(11) 0.6339(11) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.1363(11) 0.2009(9) 0.0748(9) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.086429 0.164375 -0.004376 0.066 Uiso 1 1 calc R U . . .
C5 C 0.1200(13) 0.8169(10) 0.7264(11) 0.041(3) Uani 1 1 d . . . . .
C26 C 0.2362(12) 0.1703(10) 0.1479(10) 0.039(3) Uani 1 1 d . . . . .
H26 H 0.247676 0.107261 0.113545 0.047 Uiso 1 1 calc R U . . .
C1 C 0.4828(12) 0.7738(11) 0.9663(11) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.7902(12) 0.4083(9) 0.9506(10) 0.039(3) Uani 1 1 d . . . . .
H10A H 0.864696 0.388516 0.983966 0.047 Uiso 1 1 calc R U . . .
C17 C 0.8489(13) 0.0009(10) 0.5707(11) 0.053(4) Uani 1 1 d . . . . .
H17 H 0.922247 -0.018143 0.615546 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5698(13) 0.4694(10) 0.8515(10) 0.038(3) Uani 1 1 d . . . . .
C14 C 0.6643(12) 0.5151(10) 0.9766(10) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.653571 0.565155 1.027517 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6930(13) 0.3611(11) 0.8261(11) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.3573(12) 0.7933(10) 0.8858(11) 0.037(3) Uani 1 1 d . . . . .
C9 C 0.7787(13) 0.4869(11) 1.0295(11) 0.043(3) Uani 1 1 d . . . . .
C22 C 0.3203(12) 0.2314(11) 0.2717(11) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.9016(13) 0.1259(12) 0.7711(11) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.1685(14) 0.7468(11) 0.6835(12) 0.046(3) Uani 1 1 d . . . . .
C12 C 0.5814(13) 0.3922(11) 0.7724(12) 0.046(4) Uani 1 1 d . . . . .
C21 C 0.4351(14) 0.1971(13) 0.3523(11) 0.051(4) Uani 1 1 d . . . . .
C19 C 0.6583(13) -0.0176(11) 0.3739(11) 0.053(4) Uani 1 1 d . . . . .
H19 H 0.603320 -0.047708 0.287187 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2986(12) 0.3200(10) 0.3223(11) 0.047(4) Uani 1 1 d . . . . .
H23 H 0.355917 0.361822 0.407433 0.056 Uiso 1 1 calc R U . . .
C8 C 0.8753(14) 0.5340(12) 1.1610(12) 0.050(4) Uani 1 1 d . . . . .
C3 C 0.2857(14) 0.7339(11) 0.7595(12) 0.051(4) Uani 1 1 d . . . . .
H3A H 0.315802 0.687088 0.727257 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1991(13) 0.8780(10) 0.8551(12) 0.041(4) Uani 1 1 d . . . . .
C7 C 0.3157(13) 0.8643(10) 0.9346(12) 0.049(4) Uani 1 1 d . . . . .
H7 H 0.365366 0.902849 1.020118 0.059 Uiso 1 1 calc R U . . .
C20 C 0.7124(13) 0.1003(11) 0.5632(11) 0.054(4) Uani 1 1 d . . . . .
H20 H 0.690296 0.148948 0.603525 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1917(14) 0.3475(12) 0.2471(12) 0.057(4) Uani 1 1 d . . . . .
H24 H 0.174252 0.405792 0.280881 0.068 Uiso 1 1 calc R U . . .
C25 C 0.1118(13) 0.2863(12) 0.1211(12) 0.060(4) Uani 1 1 d . . . . .
H25 H 0.040710 0.304441 0.068236 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7674(14) -0.0481(12) 0.4403(12) 0.064(4) Uani 1 1 d . . . . .
H18 H 0.785364 -0.099891 0.398713 0.077 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
C8 O7 H7A 109.5 . . ?
C12 O9 H9 109.5 . . ?
C1 O1 H1 109.5 . . ?
C6 O5 H5 109.5 . . ?
H16A O16 H16B 104.5 . . ?
C5 O4 H4 109.5 . . ?
C4 O3 H3 109.5 . . ?
C11 O8 H8 109.5 . . ?
C13 O10 H10 109.5 . . ?
H15A O15 H15B 104.5 . . ?
H17A O17 H17B 109.5 . . ?
C19 N1 H1A 119.0 . . ?
C19 N1 C20 122.0(11) . . ?
C20 N1 H1A 119.0 . . ?
C17 C16 C15 123.7(11) . . ?
C17 C16 C20 116.8(11) . . ?
C20 C16 C15 119.4(10) . . ?
C26 N2 H2 119.0 . . ?
C25 N2 H2 119.0 . . ?
C25 N2 C26 122.0(11) . . ?
O4 C5 C4 125.4(11) . . ?
O4 C5 C6 118.0(9) . . ?
C4 C5 C6 116.5(11) . . ?
N2 C26 H26 120.1 . . ?
N2 C26 C22 119.7(10) . . ?
C22 C26 H26 120.1 . . ?
O2 C1 O1 121.5(11) . . ?
O2 C1 C2 124.6(11) . . ?
O1 C1 C2 113.7(10) . . ?
C11 C10 H10A 119.8 . . ?
C11 C10 C9 120.4(11) . . ?
C9 C10 H10A 119.8 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(12) . . ?
C18 C17 H17 119.2 . . ?
O10 C13 C12 114.4(10) . . ?
C14 C13 O10 124.2(10) . . ?
C14 C13 C12 121.4(11) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C9 120.2(10) . . ?
C9 C14 H14 119.9 . . ?
O8 C11 C12 114.0(10) . . ?
C10 C11 O8 124.9(10) . . ?
C10 C11 C12 121.1(10) . . ?
C3 C2 C1 115.6(10) . . ?
C7 C2 C1 122.3(11) . . ?
C7 C2 C3 122.0(12) . . ?
C10 C9 C14 118.7(11) . . ?
C10 C9 C8 121.9(11) . . ?
C14 C9 C8 119.4(10) . . ?
C26 C22 C21 118.9(10) . . ?
C26 C22 C23 119.7(12) . . ?
C23 C22 C21 121.4(12) . . ?
O11 C15 C16 115.8(10) . . ?
O12 C15 O11 121.1(11) . . ?
O12 C15 C16 123.1(11) . . ?
C5 C4 O3 113.1(11) . . ?
C3 C4 O3 123.2(11) . . ?
C3 C4 C5 123.7(12) . . ?
O9 C12 C13 118.0(11) . . ?
O9 C12 C11 123.8(9) . . ?
C13 C12 C11 118.2(12) . . ?
O13 C21 O14 124.9(12) . . ?
O13 C21 C22 118.6(11) . . ?
O14 C21 C22 116.4(11) . . ?
N1 C19 H19 120.6 . . ?
N1 C19 C18 118.7(11) . . ?
C18 C19 H19 120.6 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(12) . . ?
C24 C23 H23 119.9 . . ?
O7 C8 C9 115.6(10) . . ?
O6 C8 O7 118.6(12) . . ?
O6 C8 C9 125.7(12) . . ?
C2 C3 H3A 121.3 . . ?
C4 C3 C2 117.3(11) . . ?
C4 C3 H3A 121.3 . . ?
O5 C6 C5 119.7(11) . . ?
C7 C6 O5 119.2(11) . . ?
C7 C6 C5 121.1(9) . . ?
C2 C7 C6 119.2(12) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N1 C20 C16 122.2(10) . . ?
N1 C20 H20 118.9 . . ?
C16 C20 H20 118.9 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.2(11) . . ?
C25 C24 H24 120.9 . . ?
N2 C25 C24 120.1(12) . . ?
N2 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.7(11) . . ?
C19 C18 H18 120.7 . . ?
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
O11 C15 1.303(13) . ?
O13 C21 1.248(13) . ?
O2 C1 1.212(10) . ?
O7 H7A 0.8200 . ?
O7 C8 1.355(12) . ?
O9 H9 0.8200 . ?
O9 C12 1.348(13) . ?
O1 H1 0.8200 . ?
O1 C1 1.327(11) . ?
O5 H5 0.8200 . ?
O5 C6 1.384(9) . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8499 . ?
O6 C8 1.259(11) . ?
O4 H4 0.8200 . ?
O4 C5 1.341(12) . ?
O3 H3 0.8200 . ?
O3 C4 1.389(13) . ?
O12 C15 1.235(11) . ?
O8 H8 0.8200 . ?
O8 C11 1.369(11) . ?
O10 H10 0.8200 . ?
O10 C13 1.386(12) . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8499 . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8504 . ?
O14 C21 1.251(12) . ?
N1 H1A 0.8600 . ?
N1 C19 1.336(11) . ?
N1 C20 1.349(13) . ?
C16 C17 1.371(12) . ?
C16 C15 1.474(14) . ?
C16 C20 1.375(15) . ?
N2 H2 0.8600 . ?
N2 C26 1.342(13) . ?
N2 C25 1.333(12) . ?
C5 C4 1.389(13) . ?
C5 C6 1.402(14) . ?
C26 H26 0.9300 . ?
C26 C22 1.353(14) . ?
C1 C2 1.504(15) . ?
C10 H10A 0.9300 . ?
C10 C11 1.360(14) . ?
C10 C9 1.408(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(15) . ?
C13 C14 1.360(14) . ?
C13 C12 1.401(12) . ?
C14 H14 0.9300 . ?
C14 C9 1.412(14) . ?
C11 C12 1.406(14) . ?
C2 C3 1.381(14) . ?
C2 C7 1.370(12) . ?
C9 C8 1.424(15) . ?
C22 C21 1.522(16) . ?
C22 C23 1.368(12) . ?
C4 C3 1.370(15) . ?
C19 H19 0.9300 . ?
C19 C18 1.399(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(15) . ?
C3 H3A 0.9300 . ?
C6 C7 1.382(15) . ?
C7 H7 0.9300 . ?
C20 H20 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.375(15) . ?
C25 H25 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
O2 C1 C2 C3 4.3(18) . . . . ?
O2 C1 C2 C7 -176.3(11) . . . . ?
O1 C1 C2 C3 -179.8(11) . . . . ?
O1 C1 C2 C7 -0.3(16) . . . . ?
O5 C6 C7 C2 -178.1(10) . . . . ?
O4 C5 C4 O3 -0.3(18) . . . . ?
O4 C5 C4 C3 178.7(13) . . . . ?
O4 C5 C6 O5 0.0(17) . . . . ?
O4 C5 C6 C7 179.6(11) . . . . ?
O3 C4 C3 C2 179.7(11) . . . . ?
O8 C11 C12 O9 -1.5(18) . . . . ?
O8 C11 C12 C13 178.4(10) . . . . ?
O10 C13 C14 C9 -179.8(11) . . . . ?
O10 C13 C12 O9 1.6(16) . . . . ?
O10 C13 C12 C11 -178.4(11) . . . . ?
N1 C19 C18 C17 -1.0(19) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
N2 C26 C22 C21 -178.7(10) . . . . ?
N2 C26 C22 C23 2.8(18) . . . . ?
C5 C4 C3 C2 0.8(19) . . . . ?
C5 C6 C7 C2 2.3(18) . . . . ?
C26 N2 C25 C24 1.0(19) . . . . ?
C26 C22 C21 O13 171.7(11) . . . . ?
C26 C22 C21 O14 -5.6(18) . . . . ?
C26 C22 C23 C24 -0.3(19) . . . . ?
C1 C2 C3 C4 178.4(11) . . . . ?
C1 C2 C7 C6 -179.9(11) . . . . ?
C10 C11 C12 O9 177.7(12) . . . . ?
C10 C11 C12 C13 -2.3(18) . . . . ?
C10 C9 C8 O7 4.0(18) . . . . ?
C10 C9 C8 O6 -174.4(11) . . . . ?
C17 C16 C15 O11 -0.9(18) . . . . ?
C17 C16 C15 O12 176.8(12) . . . . ?
C17 C16 C20 N1 -2.0(19) . . . . ?
C13 C14 C9 C10 -1.6(17) . . . . ?
C13 C14 C9 C8 -179.1(11) . . . . ?
C14 C13 C12 O9 -179.1(11) . . . . ?
C14 C13 C12 C11 0.9(18) . . . . ?
C14 C9 C8 O7 -178.6(11) . . . . ?
C14 C9 C8 O6 3(2) . . . . ?
C11 C10 C9 C14 0.2(17) . . . . ?
C11 C10 C9 C8 177.6(12) . . . . ?
C9 C10 C11 O8 -179.1(11) . . . . ?
C9 C10 C11 C12 1.8(18) . . . . ?
C22 C23 C24 C25 -1.8(19) . . . . ?
C15 C16 C17 C18 177.3(12) . . . . ?
C15 C16 C20 N1 -178.7(11) . . . . ?
C4 C5 C6 O5 178.0(10) . . . . ?
C4 C5 C6 C7 -2.5(17) . . . . ?
C12 C13 C14 C9 1.0(18) . . . . ?
C21 C22 C23 C24 -178.8(11) . . . . ?
C19 N1 C20 C16 1.7(19) . . . . ?
C23 C22 C21 O13 -9.9(18) . . . . ?
C23 C22 C21 O14 172.8(11) . . . . ?
C23 C24 C25 N2 1.4(19) . . . . ?
C3 C2 C7 C6 -0.5(18) . . . . ?
C6 C5 C4 O3 -178.1(11) . . . . ?
C6 C5 C4 C3 0.9(19) . . . . ?
C7 C2 C3 C4 -1.1(19) . . . . ?
C20 N1 C19 C18 -0.2(18) . . . . ?
C20 C16 C17 C18 0.8(18) . . . . ?
C20 C16 C15 O11 175.6(12) . . . . ?
C20 C16 C15 O12 -6.7(19) . . . . ?
C25 N2 C26 C22 -3.2(19) . . . . ?
