#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:53:54 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247593.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_7247593
loop_
_publ_author_name
'Kawahata, Masatoshi'
'Yamamoto, Haruka'
'Tominaga, Masahide'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Multiple intermolecular interactions in guest inclusion by acyclic host
 compounds
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              6137
_journal_page_last               6143
_journal_paper_doi               10.1039/D3CE00775H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C26 H30 N2 O7'
_chemical_formula_weight         482.52
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.513(6)
_cell_angle_beta                 93.850(6)
_cell_angle_gamma                100.486(5)
_cell_formula_units_Z            2
_cell_length_a                   7.0766(14)
_cell_length_b                   10.505(2)
_cell_length_c                   15.939(3)
_cell_measurement_reflns_used    9104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.02
_cell_measurement_theta_min      2.80
_cell_volume                     1155.4(4)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15824
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.471
_diffrn_reflns_theta_min         2.795
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.8190
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0507P)²+0.4491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4385
_reflns_number_total             4522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00775h2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7247591--7247596.cif.'
_cod_database_code               7247593
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.921
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
C1 C 0.19666(17) 0.29337(10) 0.85822(7) 0.0194(2) Uani 1 1 d . . . . .
C2 C 0.34434(16) 0.31563(10) 0.79107(7) 0.0175(2) Uani 1 1 d . . . . .
H2A H 0.316354 0.241502 0.745943 0.021 Uiso 1 1 calc R U . . .
H2B H 0.475873 0.319360 0.817829 0.021 Uiso 1 1 calc R U . . .
C3 C 0.33612(16) 0.44407(10) 0.75150(7) 0.0184(2) Uani 1 1 d . . . . .
C4 C 0.12862(17) 0.44119(11) 0.71280(8) 0.0226(2) Uani 1 1 d . . . . .
H4A H 0.122985 0.523919 0.688643 0.027 Uiso 1 1 calc R U . . .
H4B H 0.093186 0.369106 0.666478 0.027 Uiso 1 1 calc R U . . .
C5 C -0.01539(18) 0.42231(12) 0.78049(9) 0.0270(3) Uani 1 1 d . . . . .
H5 H -0.148477 0.419874 0.754148 0.032 Uiso 1 1 calc R U . . .
C6 C -0.00835(17) 0.29374(11) 0.81765(8) 0.0237(3) Uani 1 1 d . . . . .
H6A H -0.045414 0.220293 0.772315 0.028 Uiso 1 1 calc R U . . .
H6B H -0.102016 0.281656 0.860978 0.028 Uiso 1 1 calc R U . . .
C7 C 0.2477(2) 0.40890(11) 0.92797(8) 0.0259(3) Uani 1 1 d . . . . .
H7A H 0.155911 0.397059 0.972063 0.031 Uiso 1 1 calc R U . . .
H7B H 0.379013 0.412000 0.954794 0.031 Uiso 1 1 calc R U . . .
C8 C 0.38382(19) 0.55700(11) 0.82347(8) 0.0241(3) Uani 1 1 d . . . . .
H8A H 0.515918 0.561276 0.849769 0.029 Uiso 1 1 calc R U . . .
H8B H 0.379405 0.640445 0.800051 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2392(2) 0.53734(11) 0.89073(8) 0.0292(3) Uani 1 1 d . . . . .
H9 H 0.273550 0.611065 0.936970 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0353(2) 0.53497(12) 0.85107(9) 0.0343(3) Uani 1 1 d . . . . .
H10A H -0.058118 0.523390 0.894523 0.041 Uiso 1 1 calc R U . . .
H10B H 0.029408 0.618348 0.827803 0.041 Uiso 1 1 calc R U . . .
C11 C 0.20292(16) 0.16340(10) 0.89335(7) 0.0188(2) Uani 1 1 d . . . . .
C12 C 0.15145(16) 0.04247(11) 0.84257(7) 0.0194(2) Uani 1 1 d . . . . .
C13 C 0.15758(17) -0.07493(11) 0.87600(7) 0.0217(2) Uani 1 1 d . . . . .
H13 H 0.121432 -0.154671 0.840250 0.026 Uiso 1 1 calc R U . . .
C14 C 0.21546(17) -0.07677(11) 0.96029(7) 0.0219(2) Uani 1 1 d . . . . .
H14 H 0.220750 -0.156450 0.983116 0.026 Uiso 1 1 calc R U . . .
C15 C 0.26535(16) 0.04106(11) 1.01024(7) 0.0202(2) Uani 1 1 d . . . . .
C16 C 0.25930(17) 0.15854(11) 0.97823(7) 0.0203(2) Uani 1 1 d . . . . .
H16 H 0.294329 0.237362 1.014960 0.024 Uiso 1 1 calc R U . . .
C17 C 0.47720(16) 0.46184(10) 0.68292(7) 0.0180(2) Uani 1 1 d . . . . .
C18 C 0.46734(17) 0.36741(11) 0.61201(7) 0.0200(2) Uani 1 1 d . . . . .
C19 C 0.60037(18) 0.38358(12) 0.55075(7) 0.0235(2) Uani 1 1 d . . . . .
H19 H 0.593306 0.317346 0.505046 0.028 Uiso 1 1 calc R U . . .
C20 C 0.74052(17) 0.49360(12) 0.55585(7) 0.0242(3) Uani 1 1 d . . . . .
H20 H 0.830062 0.505026 0.514127 0.029 Uiso 1 1 calc R U . . .
C21 C 0.74741(16) 0.58774(11) 0.62391(7) 0.0210(2) Uani 1 1 d . . . . .
C22 C 0.62006(16) 0.57244(11) 0.68667(7) 0.0193(2) Uani 1 1 d . . . . .
H22 H 0.631076 0.638619 0.732713 0.023 Uiso 1 1 calc R U . . .
N1 N 0.32443(15) 0.04246(10) 1.09991(6) 0.0244(2) Uani 1 1 d . . . . .
N2 N 0.89351(15) 0.70522(10) 0.63068(6) 0.0244(2) Uani 1 1 d . . . . .
O1 O 0.09518(13) 0.04099(8) 0.75911(5) 0.02401(19) Uani 1 1 d . . . . .
H1 H 0.060(2) -0.0399(17) 0.7365(10) 0.036 Uiso 1 1 d . U . . .
O2 O 0.34759(14) -0.06057(9) 1.12594(6) 0.0322(2) Uani 1 1 d . . . . .
O3 O 0.34791(16) 0.14638(9) 1.14568(6) 0.0365(2) Uani 1 1 d . . . . .
O4 O 0.32585(13) 0.26081(8) 0.60429(5) 0.0248(2) Uani 1 1 d . . . . .
H4 H 0.336(3) 0.2154(17) 0.5584(11) 0.037 Uiso 1 1 d . U . . .
O5 O 1.00354(15) 0.71924(10) 0.57462(6) 0.0400(3) Uani 1 1 d . . . . .
O6 O 0.90170(14) 0.78658(9) 0.69317(6) 0.0313(2) Uani 1 1 d . . . . .
C23 C 0.3062(2) 0.00859(15) 0.41477(9) 0.0233(4) Uani 0.811(5) 1 d . . P A 1
C24 C 0.1409(6) -0.1002(4) 0.4260(3) 0.0527(9) Uani 0.811(5) 1 d . . P A 1
H24A H 0.027497 -0.092804 0.389260 0.079 Uiso 0.811(5) 1 calc R U P A 1
H24B H 0.110204 -0.093806 0.485089 0.079 Uiso 0.811(5) 1 calc R U P A 1
H24C H 0.177823 -0.184344 0.410801 0.079 Uiso 0.811(5) 1 calc R U P A 1
C25 C 0.4074(3) -0.00540(16) 0.33567(10) 0.0281(5) Uani 0.811(5) 1 d . . P A 1
H25A H 0.312268 -0.014713 0.285952 0.034 Uiso 0.811(5) 1 calc R U P A 1
H25B H 0.462134 -0.085775 0.334106 0.034 Uiso 0.811(5) 1 calc R U P A 1
C26 C 0.5705(4) 0.1117(2) 0.3295(2) 0.0353(6) Uani 0.811(5) 1 d . . P A 1
H26A H 0.620005 0.103750 0.273656 0.053 Uiso 0.811(5) 1 calc R U P A 1
H26B H 0.675039 0.113196 0.373388 0.053 Uiso 0.811(5) 1 calc R U P A 1
H26C H 0.520284 0.192604 0.337580 0.053 Uiso 0.811(5) 1 calc R U P A 1
O7 O 0.3560(5) 0.1048(3) 0.46645(15) 0.0359(5) Uani 0.811(5) 1 d . . P A 1
C23B C 0.4129(17) 0.0577(10) 0.3895(5) 0.048(2) Uani 0.189(5) 1 d . U P A 2
C24B C 0.571(3) 0.0729(15) 0.3347(10) 0.049(2) Uani 0.189(5) 1 d . U P A 2
H24D H 0.519323 0.047148 0.275700 0.073 Uiso 0.189(5) 1 calc R U P A 2
H24E H 0.662274 0.017723 0.350446 0.073 Uiso 0.189(5) 1 calc R U P A 2
H24F H 0.637118 0.164209 0.341222 0.073 Uiso 0.189(5) 1 calc R U P A 2
C25B C 0.3088(17) -0.0659(10) 0.3604(5) 0.049(2) Uani 0.189(5) 1 d . U P A 2
H25C H 0.393432 -0.131305 0.358565 0.059 Uiso 0.189(5) 1 calc R U P A 2
H25D H 0.243627 -0.067253 0.303262 0.059 Uiso 0.189(5) 1 calc R U P A 2
C26B C 0.162(3) -0.0910(19) 0.4262(13) 0.049(2) Uani 0.189(5) 1 d . U P A 2
H26D H 0.210091 -0.141729 0.468547 0.073 Uiso 0.189(5) 1 calc R U P A 2
H26E H 0.038806 -0.139720 0.398116 0.073 Uiso 0.189(5) 1 calc R U P A 2
H26F H 0.142199 -0.007667 0.454099 0.073 Uiso 0.189(5) 1 calc R U P A 2
O7B O 0.370(3) 0.1238(17) 0.4501(9) 0.049(2) Uani 0.189(5) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C11 C1 C7 111.80(9) . . ?
C11 C1 C6 110.25(9) . . ?
C7 C1 C6 107.56(9) . . ?
C11 C1 C2 109.79(9) . . ?
C7 C1 C2 107.75(9) . . ?
C6 C1 C2 109.62(9) . . ?
C1 C2 C3 111.17(8) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C17 C3 C8 111.64(9) . . ?
C17 C3 C4 109.74(9) . . ?
C8 C3 C4 107.54(9) . . ?
C17 C3 C2 110.47(9) . . ?
C8 C3 C2 107.74(9) . . ?
C4 C3 C2 109.64(9) . . ?
C5 C4 C3 110.54(10) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C6 109.37(11) . . ?
C10 C5 C4 109.84(10) . . ?
C6 C5 C4 109.75(9) . . ?
C10 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C4 C5 H5 109.3 . . ?
C5 C6 C1 110.75(10) . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C9 C7 C1 110.43(10) . . ?
C9 C7 H7A 109.6 . . ?
C1 C7 H7A 109.6 . . ?
C9 C7 H7B 109.6 . . ?
C1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C3 110.49(10) . . ?
C9 C8 H8A 109.6 . . ?
C3 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C3 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 109.81(11) . . ?
C10 C9 C7 110.00(11) . . ?
C8 C9 C7 109.64(10) . . ?
C10 C9 H9 109.1 . . ?
C8 C9 H9 109.1 . . ?
C7 C9 H9 109.1 . . ?
C5 C10 C9 108.65(10) . . ?
C5 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C5 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C16 C11 C12 116.26(10) . . ?
C16 C11 C1 121.22(10) . . ?
C12 C11 C1 122.51(10) . . ?
O1 C12 C13 119.48(10) . . ?
O1 C12 C11 118.96(10) . . ?
C13 C12 C11 121.56(10) . . ?
C14 C13 C12 120.93(10) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 117.74(10) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C16 122.12(11) . . ?
C14 C15 N1 119.14(10) . . ?
C16 C15 N1 118.73(10) . . ?
C15 C16 C11 121.38(10) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C22 C17 C18 116.68(10) . . ?
C22 C17 C3 121.38(10) . . ?
C18 C17 C3 121.94(10) . . ?
O4 C18 C19 120.17(10) . . ?
O4 C18 C17 118.54(10) . . ?
C19 C18 C17 121.29(11) . . ?
C20 C19 C18 120.96(11) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 117.89(11) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C20 C21 C22 122.21(11) . . ?
C20 C21 N2 119.05(10) . . ?
C22 C21 N2 118.73(11) . . ?
C17 C22 C21 120.92(11) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
O2 N1 O3 123.33(10) . . ?
O2 N1 C15 118.19(10) . . ?
O3 N1 C15 118.48(10) . . ?
O5 N2 O6 123.15(11) . . ?
O5 N2 C21 118.54(11) . . ?
O6 N2 C21 118.32(10) . . ?
C12 O1 H1 109.0(11) . . ?
C18 O4 H4 107.7(12) . . ?
O7 C23 C25 120.6(2) . . ?
O7 C23 C24 122.7(3) . . ?
C25 C23 C24 116.8(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C26 112.65(16) . . ?
C23 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C23 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7B C23B C25B 122.5(12) . . ?
O7B C23B C24B 134.6(13) . . ?
C25B C23B C24B 102.8(10) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B C26B 103.0(10) . . ?
C23B C25B H25C 111.2 . . ?
C26B C25B H25C 111.2 . . ?
C23B C25B H25D 111.2 . . ?
C26B C25B H25D 111.2 . . ?
H25C C25B H25D 109.1 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
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
C1 C11 1.5314(15) . ?
C1 C7 1.5385(16) . ?
C1 C6 1.5491(17) . ?
C1 C2 1.5499(15) . ?
C2 C3 1.5520(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C17 1.5311(15) . ?
C3 C8 1.5421(16) . ?
C3 C4 1.5479(16) . ?
C4 C5 1.5353(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.527(2) . ?
C5 C6 1.5335(16) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.5347(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.5339(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.531(2) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.3930(16) . ?
C11 C12 1.4129(16) . ?
C12 O1 1.3606(14) . ?
C12 C13 1.3963(16) . ?
C13 C14 1.3811(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.3801(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3865(16) . ?
C15 N1 1.4600(15) . ?
C16 H16 0.9500 . ?
C17 C22 1.3880(16) . ?
C17 C18 1.4195(15) . ?
C18 O4 1.3493(14) . ?
C18 C19 1.4020(16) . ?
C19 C20 1.3711(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.3881(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.3921(16) . ?
C21 N2 1.4486(15) . ?
C22 H22 0.9500 . ?
N1 O2 1.2297(14) . ?
N1 O3 1.2314(14) . ?
N2 O5 1.2262(14) . ?
N2 O6 1.2396(14) . ?
O1 H1 0.875(18) . ?
O4 H4 0.848(18) . ?
C23 O7 1.223(3) . ?
C23 C25 1.499(2) . ?
C23 C24 1.512(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.542(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23B O7B 1.223(18) . ?
C23B C25B 1.390(16) . ?
C23B C24B 1.46(2) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.54(2) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
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
C11 C1 C2 C3 177.75(9) . . . . ?
C7 C1 C2 C3 -60.27(12) . . . . ?
C6 C1 C2 C3 56.50(12) . . . . ?
C1 C2 C3 C17 -177.80(9) . . . . ?
C1 C2 C3 C8 60.02(12) . . . . ?
C1 C2 C3 C4 -56.73(12) . . . . ?
C17 C3 C4 C5 179.54(9) . . . . ?
C8 C3 C4 C5 -58.84(12) . . . . ?
C2 C3 C4 C5 58.04(12) . . . . ?
C3 C4 C5 C10 60.64(12) . . . . ?
C3 C4 C5 C6 -59.63(13) . . . . ?
C10 C5 C6 C1 -61.02(12) . . . . ?
C4 C5 C6 C1 59.54(13) . . . . ?
C11 C1 C6 C5 -178.76(9) . . . . ?
C7 C1 C6 C5 59.10(12) . . . . ?
C2 C1 C6 C5 -57.79(12) . . . . ?
C11 C1 C7 C9 -179.74(10) . . . . ?
C6 C1 C7 C9 -58.57(12) . . . . ?
C2 C1 C7 C9 59.54(13) . . . . ?
C17 C3 C8 C9 179.44(9) . . . . ?
C4 C3 C8 C9 59.00(12) . . . . ?
C2 C3 C8 C9 -59.11(12) . . . . ?
C3 C8 C9 C10 -61.00(12) . . . . ?
C3 C8 C9 C7 59.97(14) . . . . ?
C1 C7 C9 C10 60.67(13) . . . . ?
C1 C7 C9 C8 -60.19(14) . . . . ?
C6 C5 C10 C9 60.38(13) . . . . ?
C4 C5 C10 C9 -60.13(13) . . . . ?
C8 C9 C10 C5 60.31(12) . . . . ?
C7 C9 C10 C5 -60.44(13) . . . . ?
C7 C1 C11 C16 -3.10(15) . . . . ?
C6 C1 C11 C16 -122.70(11) . . . . ?
C2 C1 C11 C16 116.44(11) . . . . ?
C7 C1 C11 C12 176.50(10) . . . . ?
C6 C1 C11 C12 56.90(13) . . . . ?
C2 C1 C11 C12 -63.97(14) . . . . ?
C16 C11 C12 O1 -179.98(10) . . . . ?
C1 C11 C12 O1 0.41(16) . . . . ?
C16 C11 C12 C13 -0.16(16) . . . . ?
C1 C11 C12 C13 -179.77(10) . . . . ?
O1 C12 C13 C14 179.49(10) . . . . ?
C11 C12 C13 C14 -0.32(18) . . . . ?
C12 C13 C14 C15 0.50(17) . . . . ?
C13 C14 C15 C16 -0.20(17) . . . . ?
C13 C14 C15 N1 179.10(10) . . . . ?
C14 C15 C16 C11 -0.29(18) . . . . ?
N1 C15 C16 C11 -179.59(10) . . . . ?
C12 C11 C16 C15 0.45(16) . . . . ?
C1 C11 C16 C15 -179.93(10) . . . . ?
C8 C3 C17 C22 -3.55(14) . . . . ?
C4 C3 C17 C22 115.59(11) . . . . ?
C2 C3 C17 C22 -123.41(11) . . . . ?
C8 C3 C17 C18 177.27(10) . . . . ?
C4 C3 C17 C18 -63.60(13) . . . . ?
C2 C3 C17 C18 57.41(13) . . . . ?
C22 C17 C18 O4 -177.48(10) . . . . ?
C3 C17 C18 O4 1.74(16) . . . . ?
C22 C17 C18 C19 2.31(16) . . . . ?
C3 C17 C18 C19 -178.47(10) . . . . ?
O4 C18 C19 C20 177.48(10) . . . . ?
C17 C18 C19 C20 -2.31(18) . . . . ?
C18 C19 C20 C21 0.55(17) . . . . ?
C19 C20 C21 C22 1.12(17) . . . . ?
C19 C20 C21 N2 -179.74(10) . . . . ?
C18 C17 C22 C21 -0.66(16) . . . . ?
C3 C17 C22 C21 -179.89(10) . . . . ?
C20 C21 C22 C17 -1.05(17) . . . . ?
N2 C21 C22 C17 179.80(10) . . . . ?
C14 C15 N1 O2 7.68(16) . . . . ?
C16 C15 N1 O2 -173.00(10) . . . . ?
C14 C15 N1 O3 -172.07(11) . . . . ?
C16 C15 N1 O3 7.25(16) . . . . ?
C20 C21 N2 O5 1.93(16) . . . . ?
C22 C21 N2 O5 -178.90(11) . . . . ?
C20 C21 N2 O6 -177.79(10) . . . . ?
C22 C21 N2 O6 1.38(16) . . . . ?
O7 C23 C25 C26 -0.4(3) . . . . ?
C24 C23 C25 C26 178.8(3) . . . . ?
O7B C23B C25B C26B -5.5(16) . . . . ?
C24B C23B C25B C26B 171.5(12) . . . . ?
