#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/58/2225840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225840
loop_
_publ_author_name
'Gan, Quanying'
'Yang, Liping'
'Guo, Peng'
'Yang, Jin'
'Duan, Zhongyu'
_publ_section_title
;
 2,5,11,14-Tetraoxa-8-azadispiro[13.4.0]nonadeca-15,17,19-triene
;
_journal_coeditor_code           FK2017
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1128
_journal_paper_doi               10.1107/S1600536810013929
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H21 N O4'
_chemical_formula_moiety         'C14 H21 N O4'
_chemical_formula_sum            'C14 H21 N O4'
_chemical_formula_weight         267.32
_chemical_name_systematic
;
2,5,11,14-Tetraoxa-8-azadispiro[13.4.0]nonadeca-15,17,19-triene
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.417(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.771(7)
_cell_length_b                   8.662(5)
_cell_length_c                   15.961(10)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.64
_cell_volume                     1435.6(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7411
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1029P)²+0.0778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                1848
_reflns_number_total             2717
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fk2017.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2225840
_cod_database_fobs_code          2225840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.3503(4) 0.5129(6) 0.1371(3) 0.0573(12) Uani d . 1 . .
H H1 0.4359 0.5187 0.1535 0.069 Uiso d R 1 . .
N N2 0.7083(4) 0.0166(6) 0.5069(3) 0.0595(13) Uani d . 1 . .
H H2A 0.7519 0.0117 0.4668 0.071 Uiso d R 1 . .
O O1 0.7230(3) 0.4836(4) 0.2096(2) 0.0488(9) Uani d . 1 . .
O O2 0.6683(4) 0.6169(4) 0.0602(2) 0.0579(10) Uani d . 1 . .
O O3 0.4078(4) 0.5783(5) -0.0279(2) 0.0585(11) Uani d . 1 . .
O O4 0.5273(4) 0.3439(5) 0.2723(3) 0.0604(11) Uani d . 1 . .
O O5 0.9938(3) 0.1199(4) 0.3925(2) 0.0545(10) Uani d . 1 . .
O O6 0.8056(3) -0.0162(4) 0.2862(2) 0.0479(9) Uani d . 1 . .
O O7 0.6115(4) -0.1540(5) 0.3498(3) 0.0637(11) Uani d . 1 . .
O O8 0.9812(4) 0.0834(5) 0.5652(3) 0.0596(11) Uani d . 1 . .
C C1 0.8137(5) 0.4670(6) 0.1632(3) 0.0488(13) Uani d . 1 . .
C C2 0.9266(5) 0.3848(7) 0.1912(4) 0.0650(18) Uani d . 1 . .
H H2 0.9467 0.3381 0.2457 0.078 Uiso calc R 1 . .
C C3 1.0097(6) 0.3708(11) 0.1397(6) 0.091(3) Uani d . 1 . .
H H3 1.0850 0.3136 0.1586 0.109 Uiso calc R 1 . .
C C4 0.9809(6) 0.4413(12) 0.0610(6) 0.091(3) Uani d . 1 . .
H H4 1.0376 0.4315 0.0265 0.109 Uiso calc R 1 . .
C C5 0.8682(6) 0.5286(8) 0.0300(4) 0.0700(18) Uani d . 1 . .
H H5 0.8513 0.5778 -0.0236 0.084 Uiso calc R 1 . .
C C6 0.7824(5) 0.5399(6) 0.0812(3) 0.0480(13) Uani d . 1 . .
C C7 0.6160(6) 0.6595(8) -0.0305(4) 0.0656(17) Uani d . 1 . .
H H7A 0.6173 0.5720 -0.0681 0.079 Uiso calc R 1 . .
H H7B 0.6656 0.7429 -0.0462 0.079 Uiso calc R 1 . .
C C8 0.4788(6) 0.7108(7) -0.0382(4) 0.0621(17) Uani d . 1 . .
H H8A 0.4770 0.7864 0.0063 0.075 Uiso calc R 1 . .
H H8B 0.4420 0.7573 -0.0947 0.075 Uiso calc R 1 . .
C C9 0.2861(5) 0.6140(8) -0.0110(4) 0.0655(17) Uani d . 1 . .
H H9A 0.2277 0.5281 -0.0299 0.079 Uiso calc R 1 . .
H H9B 0.2492 0.7037 -0.0450 0.079 Uiso calc R 1 . .
C C10 0.2971(6) 0.6457(8) 0.0824(4) 0.0623(16) Uani d . 1 . .
H H10A 0.3523 0.7346 0.1009 0.075 Uiso calc R 1 . .
H H10B 0.2127 0.6701 0.0896 0.075 Uiso calc R 1 . .
C C11 0.3550(6) 0.5332(8) 0.2280(4) 0.0634(16) Uani d . 1 . .
H H11A 0.2695 0.5575 0.2333 0.076 Uiso calc R 1 . .
H H11B 0.4113 0.6190 0.2516 0.076 Uiso calc R 1 . .
C C12 0.4036(6) 0.3892(8) 0.2795(4) 0.0719(18) Uani d . 1 . .
H H12A 0.4080 0.4073 0.3401 0.086 Uiso calc R 1 . .
H H12B 0.3431 0.3058 0.2590 0.086 Uiso calc R 1 . .
C C13 0.6295(6) 0.4306(8) 0.3246(4) 0.0628(16) Uani d . 1 . .
H H13A 0.6468 0.3978 0.3848 0.075 Uiso calc R 1 . .
H H13B 0.6074 0.5394 0.3214 0.075 Uiso calc R 1 . .
C C14 0.7460(6) 0.4043(7) 0.2915(4) 0.0636(17) Uani d . 1 . .
H H14A 0.8225 0.4449 0.3323 0.076 Uiso calc R 1 . .
H H14B 0.7583 0.2949 0.2838 0.076 Uiso calc R 1 . .
C C15 1.0249(5) 0.0476(6) 0.3258(3) 0.0465(13) Uani d . 1 . .
C C16 1.1469(6) 0.0433(9) 0.3128(5) 0.0717(18) Uani d . 1 . .
H H16 1.2155 0.0918 0.3517 0.086 Uiso calc R 1 . .
C C17 1.1656(7) -0.0350(12) 0.2405(5) 0.093(3) Uani d . 1 . .
H H17 1.2469 -0.0365 0.2306 0.111 Uiso calc R 1 . .
C C18 1.0679(9) -0.1073(10) 0.1856(5) 0.092(3) Uani d . 1 . .
H H18 1.0827 -0.1593 0.1383 0.111 Uiso calc R 1 . .
C C19 0.9450(6) -0.1071(8) 0.1971(4) 0.0664(18) Uani d . 1 . .
H H19 0.8787 -0.1600 0.1586 0.080 Uiso calc R 1 . .
C C20 0.9218(5) -0.0267(6) 0.2672(3) 0.0490(13) Uani d . 1 . .
C C21 0.6986(6) -0.0989(7) 0.2322(4) 0.0611(17) Uani d . 1 . .
H H21A 0.7184 -0.2081 0.2316 0.073 Uiso calc R 1 . .
H H21B 0.6784 -0.0604 0.1730 0.073 Uiso calc R 1 . .
C C22 0.5881(5) -0.0732(8) 0.2704(4) 0.0624(16) Uani d . 1 . .
H H22A 0.5787 0.0362 0.2803 0.075 Uiso calc R 1 . .
H H22B 0.5090 -0.1099 0.2307 0.075 Uiso calc R 1 . .
C C23 0.5317(6) -0.1077(9) 0.4040(5) 0.0733(19) Uani d . 1 . .
H H23A 0.5265 -0.1918 0.4430 0.088 Uiso calc R 1 . .
H H23B 0.4454 -0.0881 0.3677 0.088 Uiso calc R 1 . .
C C24 0.5793(5) 0.0330(9) 0.4564(4) 0.0691(18) Uani d . 1 . .
H H24A 0.5735 0.1207 0.4178 0.083 Uiso calc R 1 . .
H H24B 0.5247 0.0537 0.4946 0.083 Uiso calc R 1 . .
C C25 0.7610(6) 0.1461(8) 0.5623(4) 0.0652(17) Uani d . 1 . .
H H25A 0.7063 0.1674 0.6004 0.078 Uiso calc R 1 . .
H H25B 0.7604 0.2366 0.5265 0.078 Uiso calc R 1 . .
C C26 0.8935(6) 0.1184(9) 0.6157(4) 0.0680(17) Uani d . 1 . .
H H26A 0.9238 0.2094 0.6505 0.082 Uiso calc R 1 . .
H H26B 0.8928 0.0333 0.6551 0.082 Uiso calc R 1 . .
C C27 1.0351(6) 0.2157(7) 0.5353(4) 0.0598(16) Uani d . 1 . .
H H27A 1.0986 0.2630 0.5831 0.072 Uiso calc R 1 . .
H H27B 0.9681 0.2909 0.5120 0.072 Uiso calc R 1 . .
C C28 1.0969(5) 0.1666(8) 0.4664(4) 0.0623(16) Uani d . 1 . .
H H28A 1.1451 0.2515 0.4507 0.075 Uiso calc R 1 . .
H H28B 1.1554 0.0812 0.4867 0.075 Uiso calc R 1 . .
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 N1 C10 . . 113.9(5) ?
C11 N1 H1 . . 86.5 ?
C10 N1 H1 . . 110.0 ?
C24 N2 C25 . . 115.8(5) ?
C24 N2 H2A . . 102.8 ?
C25 N2 H2A . . 106.3 ?
C1 O1 C14 . . 117.5(4) ?
C6 O2 C7 . . 117.0(4) ?
C8 O3 C9 . . 113.3(5) ?
C13 O4 C12 . . 114.0(5) ?
C15 O5 C28 . . 118.4(4) ?
C20 O6 C21 . . 118.0(4) ?
C22 O7 C23 . . 114.3(5) ?
C27 O8 C26 . . 114.1(5) ?
C2 C1 O1 . . 124.7(5) ?
C2 C1 C6 . . 120.3(5) ?
O1 C1 C6 . . 115.0(4) ?
C3 C2 C1 . . 120.7(7) ?
C3 C2 H2 . . 119.6 ?
C1 C2 H2 . . 119.6 ?
C4 C3 C2 . . 119.3(7) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C3 C4 C5 . . 122.2(7) ?
C3 C4 H4 . . 118.9 ?
C5 C4 H4 . . 118.9 ?
C6 C5 C4 . . 118.6(7) ?
C6 C5 H5 . . 120.7 ?
C4 C5 H5 . . 120.7 ?
O2 C6 C5 . . 126.1(5) ?
O2 C6 C1 . . 115.1(4) ?
C5 C6 C1 . . 118.8(5) ?
O2 C7 C8 . . 105.5(5) ?
O2 C7 H7A . . 110.6 ?
C8 C7 H7A . . 110.6 ?
O2 C7 H7B . . 110.6 ?
C8 C7 H7B . . 110.6 ?
H7A C7 H7B . . 108.8 ?
O3 C8 C7 . . 107.3(5) ?
O3 C8 H8A . . 110.2 ?
C7 C8 H8A . . 110.2 ?
O3 C8 H8B . . 110.2 ?
C7 C8 H8B . . 110.2 ?
H8A C8 H8B . . 108.5 ?
O3 C9 C10 . . 113.1(5) ?
O3 C9 H9A . . 109.0 ?
C10 C9 H9A . . 109.0 ?
O3 C9 H9B . . 109.0 ?
C10 C9 H9B . . 109.0 ?
H9A C9 H9B . . 107.8 ?
N1 C10 C9 . . 111.5(5) ?
N1 C10 H10A . . 109.3 ?
C9 C10 H10A . . 109.3 ?
N1 C10 H10B . . 109.3 ?
C9 C10 H10B . . 109.3 ?
H10A C10 H10B . . 108.0 ?
N1 C11 C12 . . 111.1(5) ?
N1 C11 H11A . . 109.4 ?
C12 C11 H11A . . 109.4 ?
N1 C11 H11B . . 109.4 ?
C12 C11 H11B . . 109.4 ?
H11A C11 H11B . . 108.0 ?
O4 C12 C11 . . 112.4(5) ?
O4 C12 H12A . . 109.1 ?
C11 C12 H12A . . 109.1 ?
O4 C12 H12B . . 109.1 ?
C11 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.8 ?
O4 C13 C14 . . 107.7(5) ?
O4 C13 H13A . . 110.2 ?
C14 C13 H13A . . 110.2 ?
O4 C13 H13B . . 110.2 ?
C14 C13 H13B . . 110.2 ?
H13A C13 H13B . . 108.5 ?
O1 C14 C13 . . 106.8(4) ?
O1 C14 H14A . . 110.4 ?
C13 C14 H14A . . 110.4 ?
O1 C14 H14B . . 110.4 ?
C13 C14 H14B . . 110.4 ?
H14A C14 H14B . . 108.6 ?
O5 C15 C16 . . 125.0(5) ?
O5 C15 C20 . . 114.8(4) ?
C16 C15 C20 . . 120.1(6) ?
C15 C16 C17 . . 119.2(7) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
C18 C17 C16 . . 120.5(6) ?
C18 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C17 C18 C19 . . 121.9(7) ?
C17 C18 H18 . . 119.0 ?
C19 C18 H18 . . 119.0 ?
C18 C19 C20 . . 119.2(7) ?
C18 C19 H19 . . 120.4 ?
C20 C19 H19 . . 120.4 ?
O6 C20 C19 . . 125.5(5) ?
O6 C20 C15 . . 115.5(4) ?
C19 C20 C15 . . 119.0(5) ?
O6 C21 C22 . . 106.3(5) ?
O6 C21 H21A . . 110.5 ?
C22 C21 H21A . . 110.5 ?
O6 C21 H21B . . 110.5 ?
C22 C21 H21B . . 110.5 ?
H21A C21 H21B . . 108.7 ?
O7 C22 C21 . . 108.8(5) ?
O7 C22 H22A . . 109.9 ?
C21 C22 H22A . . 109.9 ?
O7 C22 H22B . . 109.9 ?
C21 C22 H22B . . 109.9 ?
H22A C22 H22B . . 108.3 ?
O7 C23 C24 . . 113.4(5) ?
O7 C23 H23A . . 108.9 ?
C24 C23 H23A . . 108.9 ?
O7 C23 H23B . . 108.9 ?
C24 C23 H23B . . 108.9 ?
H23A C23 H23B . . 107.7 ?
N2 C24 C23 . . 112.1(5) ?
N2 C24 H24A . . 109.2 ?
C23 C24 H24A . . 109.2 ?
N2 C24 H24B . . 109.2 ?
C23 C24 H24B . . 109.2 ?
H24A C24 H24B . . 107.9 ?
N2 C25 C26 . . 112.9(5) ?
N2 C25 H25A . . 109.0 ?
C26 C25 H25A . . 109.0 ?
N2 C25 H25B . . 109.0 ?
C26 C25 H25B . . 109.0 ?
H25A C25 H25B . . 107.8 ?
O8 C26 C25 . . 113.1(5) ?
O8 C26 H26A . . 109.0 ?
C25 C26 H26A . . 109.0 ?
O8 C26 H26B . . 109.0 ?
C25 C26 H26B . . 109.0 ?
H26A C26 H26B . . 107.8 ?
O8 C27 C28 . . 108.7(5) ?
O8 C27 H27A . . 110.0 ?
C28 C27 H27A . . 110.0 ?
O8 C27 H27B . . 110.0 ?
C28 C27 H27B . . 110.0 ?
H27A C27 H27B . . 108.3 ?
O5 C28 C27 . . 106.5(4) ?
O5 C28 H28A . . 110.4 ?
C27 C28 H28A . . 110.4 ?
O5 C28 H28B . . 110.4 ?
C27 C28 H28B . . 110.4 ?
H28A C28 H28B . . 108.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C11 . 1.450(7) ?
N1 C10 . 1.465(8) ?
N1 H1 . 0.8900 ?
N2 C24 . 1.416(7) ?
N2 C25 . 1.448(8) ?
N2 H2A . 0.8900 ?
O1 C1 . 1.382(6) ?
O1 C14 . 1.439(7) ?
O2 C6 . 1.360(6) ?
O2 C7 . 1.454(7) ?
O3 C8 . 1.413(7) ?
O3 C9 . 1.440(7) ?
O4 C13 . 1.409(7) ?
O4 C12 . 1.422(8) ?
O5 C15 . 1.352(6) ?
O5 C28 . 1.446(6) ?
O6 C20 . 1.367(6) ?
O6 C21 . 1.434(6) ?
O7 C22 . 1.410(7) ?
O7 C23 . 1.429(8) ?
O8 C27 . 1.423(8) ?
O8 C26 . 1.428(7) ?
C1 C2 . 1.377(8) ?
C1 C6 . 1.412(8) ?
C2 C3 . 1.372(10) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.357(11) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.403(10) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.390(8) ?
C5 H5 . 0.9300 ?
C7 C8 . 1.516(9) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.489(9) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.508(10) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.503(9) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.384(8) ?
C15 C20 . 1.403(7) ?
C16 C17 . 1.398(11) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.333(11) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.383(10) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.395(8) ?
C19 H19 . 0.9300 ?
C21 C22 . 1.492(9) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.490(10) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.474(8) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.490(8) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C21 H21B O3 2_645 0.97 2.56 3.511(2) 168 yes
C26 H26A Cg1 . 0.97 2.69 3.646(2) 168 yes
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
C14 O1 C1 C2 . . . . -2.5(7) ?
C14 O1 C1 C6 . . . . 176.5(4) ?
O1 C1 C2 C3 . . . . 178.2(6) ?
C6 C1 C2 C3 . . . . -0.7(9) ?
C1 C2 C3 C4 . . . . 1.1(11) ?
C2 C3 C4 C5 . . . . -0.1(12) ?
C3 C4 C5 C6 . . . . -1.4(11) ?
C7 O2 C6 C5 . . . . 15.7(8) ?
C7 O2 C6 C1 . . . . -164.7(5) ?
C4 C5 C6 O2 . . . . -178.6(6) ?
C4 C5 C6 C1 . . . . 1.8(8) ?
C2 C1 C6 O2 . . . . 179.6(5) ?
O1 C1 C6 O2 . . . . 0.6(6) ?
C2 C1 C6 C5 . . . . -0.8(7) ?
O1 C1 C6 C5 . . . . -179.8(5) ?
C6 O2 C7 C8 . . . . 168.2(5) ?
C9 O3 C8 C7 . . . . 164.6(4) ?
O2 C7 C8 O3 . . . . -69.4(6) ?
C8 O3 C9 C10 . . . . -83.9(7) ?
C11 N1 C10 C9 . . . . -176.0(5) ?
O3 C9 C10 N1 . . . . -59.7(7) ?
C10 N1 C11 C12 . . . . 176.8(5) ?
C13 O4 C12 C11 . . . . 78.4(6) ?
N1 C11 C12 O4 . . . . 57.2(7) ?
C12 O4 C13 C14 . . . . -163.3(5) ?
C1 O1 C14 C13 . . . . -175.5(5) ?
O4 C13 C14 O1 . . . . 71.4(6) ?
C28 O5 C15 C16 . . . . -14.8(8) ?
C28 O5 C15 C20 . . . . 165.2(5) ?
O5 C15 C16 C17 . . . . -179.5(6) ?
C20 C15 C16 C17 . . . . 0.4(9) ?
C15 C16 C17 C18 . . . . -1.4(11) ?
C16 C17 C18 C19 . . . . 0.6(13) ?
C17 C18 C19 C20 . . . . 1.2(11) ?
C21 O6 C20 C19 . . . . 2.5(8) ?
C21 O6 C20 C15 . . . . -175.7(4) ?
C18 C19 C20 O6 . . . . 179.8(6) ?
C18 C19 C20 C15 . . . . -2.1(9) ?
O5 C15 C20 O6 . . . . -0.4(6) ?
C16 C15 C20 O6 . . . . 179.6(5) ?
O5 C15 C20 C19 . . . . -178.7(5) ?
C16 C15 C20 C19 . . . . 1.3(8) ?
C20 O6 C21 C22 . . . . 177.2(5) ?
C23 O7 C22 C21 . . . . 164.3(5) ?
O6 C21 C22 O7 . . . . -70.3(6) ?
C22 O7 C23 C24 . . . . -82.3(6) ?
C25 N2 C24 C23 . . . . -177.9(5) ?
O7 C23 C24 N2 . . . . -54.7(8) ?
C24 N2 C25 C26 . . . . 177.5(5) ?
C27 O8 C26 C25 . . . . 85.5(7) ?
N2 C25 C26 O8 . . . . 57.8(8) ?
C26 O8 C27 C28 . . . . -165.8(4) ?
C15 O5 C28 C27 . . . . -169.9(5) ?
O8 C27 C28 O5 . . . . 68.3(6) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139078778
