#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:30:32 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/86/1508614.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_1508614
loop_
_publ_author_name
'Habata, Yoichi'
'Ikeda, Mari'
'Yamada, Sachiko'
'Takahashi, Hiroki'
'Ueno, Sumiko'
'Suzuki, Takatoshi'
'Kuwahara, Shunsuke'
_publ_section_title
;
 Argentivorous molecules: structural evidence for Ag(+)-π interactions in
 solution.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4576
_journal_page_last               4579
_journal_paper_doi               10.1021/ol3019538
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C36 H40 N8 O8'
_chemical_formula_weight         712.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.896(2)
_cell_angle_beta                 110.327(2)
_cell_angle_gamma                111.728(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0721(9)
_cell_length_b                   13.0067(11)
_cell_length_c                   14.5178(12)
_cell_measurement_temperature    298
_cell_volume                     1765.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13302
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.9477
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+0.0712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                4998
_reflns_number_total             8672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol3019538_si_002.cif
_cod_data_source_block           5e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508614
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N6 N 0.31544(14) 1.01231(11) 0.99119(10) 0.0439(3) Uani 1 1 d .
N1 N 0.69471(15) 0.03847(12) 0.61164(10) 0.0488(4) Uani 1 1 d .
N2 N 0.59517(15) 0.20224(12) 0.48141(11) 0.0495(4) Uani 1 1 d .
N5 N 0.44134(14) 0.82771(12) 1.07666(10) 0.0469(4) Uani 1 1 d .
C31 C 0.29979(17) 1.16312(14) 1.09956(12) 0.0425(4) Uani 1 1 d .
C13 C 0.75030(18) 0.36008(15) 0.43124(13) 0.0475(4) Uani 1 1 d .
C36 C 0.43919(18) 1.23734(15) 1.12082(13) 0.0509(4) Uani 1 1 d .
H36 H 0.4929 1.2127 1.0954 0.061 Uiso 1 1 calc R
C34 C 0.4200(2) 1.38187(16) 1.21805(13) 0.0537(5) Uani 1 1 d .
C27 C 0.18199(18) 0.40225(16) 0.97340(14) 0.0501(4) Uani 1 1 d .
C16 C 0.88948(18) 0.42924(16) 0.30722(13) 0.0520(4) Uani 1 1 d .
C19 C 0.56492(18) 0.93911(15) 1.12579(13) 0.0507(4) Uani 1 1 d .
H19A H 0.5949 0.9526 1.1986 0.061 Uiso 1 1 calc R
H19B H 0.5374 0.9987 1.1042 0.061 Uiso 1 1 calc R
C30 C 0.22869(17) 1.04346(15) 1.03423(13) 0.0490(4) Uani 1 1 d .
H30A H 0.2016 0.9905 1.0744 0.059 Uiso 1 1 calc R
H30B H 0.1419 1.0342 0.9791 0.059 Uiso 1 1 calc R
C32 C 0.2249(2) 1.20109(16) 1.14244(14) 0.0538(5) Uani 1 1 d .
H32 H 0.1322 1.1517 1.1304 0.065 Uiso 1 1 calc R
C3 C 0.5800(2) 0.16977(16) 0.57279(13) 0.0524(5) Uani 1 1 d .
H3A H 0.4952 0.0989 0.5531 0.063 Uiso 1 1 calc R
H3B H 0.5686 0.2283 0.6103 0.063 Uiso 1 1 calc R
C18 C 0.7628(2) 0.28153(16) 0.36871(15) 0.0557(5) Uani 1 1 d .
H18 H 0.7242 0.2048 0.3690 0.067 Uiso 1 1 calc R
C21 C 0.26345(18) 0.88693(14) 0.96561(13) 0.0489(4) Uani 1 1 d .
H21A H 0.2984 0.8665 0.9175 0.059 Uiso 1 1 calc R
H21B H 0.1602 0.8528 0.9320 0.059 Uiso 1 1 calc R
C20 C 0.30583(18) 0.83514(15) 1.05385(14) 0.0505(4) Uani 1 1 d .
H20A H 0.3123 0.8806 1.1134 0.061 Uiso 1 1 calc R
H20B H 0.2315 0.7591 1.0392 0.061 Uiso 1 1 calc R
N7 N 0.09489(18) 0.28192(15) 0.91908(13) 0.0627(4) Uani 1 1 d .
C24 C 0.35449(19) 0.62533(16) 1.08222(14) 0.0503(4) Uani 1 1 d .
C35 C 0.49902(19) 1.34728(16) 1.17920(13) 0.0538(5) Uani 1 1 d .
H35 H 0.5918 1.3973 1.1920 0.065 Uiso 1 1 calc R
C23 C 0.4529(2) 0.74688(16) 1.14036(14) 0.0570(5) Uani 1 1 d .
H23A H 0.4304 0.7650 1.1968 0.068 Uiso 1 1 calc R
H23B H 0.5503 0.7552 1.1677 0.068 Uiso 1 1 calc R
C1 C 0.6094(2) -0.03893(16) 0.65640(14) 0.0560(5) Uani 1 1 d .
H1A H 0.5341 -0.0173 0.6555 0.067 Uiso 1 1 calc R
H1B H 0.6699 -0.0278 0.7268 0.067 Uiso 1 1 calc R
O6 O 0.13970(17) 0.23659(13) 0.86955(12) 0.0834(5) Uani 1 1 d .
C2 C 0.7089(2) 0.15482(16) 0.64025(13) 0.0542(5) Uani 1 1 d .
H2A H 0.7935 0.2089 0.6356 0.065 Uiso 1 1 calc R
H2B H 0.7207 0.1714 0.7101 0.065 Uiso 1 1 calc R
C22 C 0.31068(18) 1.05458(15) 0.89994(13) 0.0499(4) Uani 1 1 d .
H22A H 0.3127 1.1300 0.9104 0.060 Uiso 1 1 calc R
H22B H 0.2219 1.0044 0.8432 0.060 Uiso 1 1 calc R
C4 C 0.4577(2) 0.16467(16) 0.39503(14) 0.0566(5) Uani 1 1 d .
H4A H 0.4710 0.2087 0.3458 0.068 Uiso 1 1 calc R
H4B H 0.3927 0.1806 0.4182 0.068 Uiso 1 1 calc R
C26 C 0.2991(2) 0.46346(17) 0.95536(15) 0.0578(5) Uani 1 1 d .
H26 H 0.3202 0.4305 0.9071 0.069 Uiso 1 1 calc R
C15 C 0.87967(19) 0.50918(16) 0.36806(14) 0.0570(5) Uani 1 1 d .
H15 H 0.9199 0.5859 0.3682 0.068 Uiso 1 1 calc R
C33 C 0.2842(2) 1.30996(17) 1.20223(14) 0.0595(5) Uani 1 1 d .
H33 H 0.2333 1.3340 1.2311 0.071 Uiso 1 1 calc R
N4 N 0.96224(19) 0.46554(18) 0.23985(14) 0.0710(5) Uani 1 1 d .
C6 C 0.9095(2) 0.08716(16) 0.57732(15) 0.0544(5) Uani 1 1 d .
C29 C 0.2348(2) 0.56155(17) 1.09722(15) 0.0590(5) Uani 1 1 d .
H29 H 0.2128 0.5943 1.1450 0.071 Uiso 1 1 calc R
C9 C 1.0380(2) 0.17262(17) 0.45129(16) 0.0575(5) Uani 1 1 d .
C5 C 0.8359(2) 0.03873(18) 0.64360(15) 0.0624(5) Uani 1 1 d .
H5A H 0.8259 -0.0388 0.6416 0.075 Uiso 1 1 calc R
H5B H 0.8943 0.0835 0.7130 0.075 Uiso 1 1 calc R
N3 N 1.1028(2) 0.22093(18) 0.38296(17) 0.0744(5) Uani 1 1 d .
C17 C 0.8315(2) 0.31550(17) 0.30614(15) 0.0587(5) Uani 1 1 d .
H17 H 0.8385 0.2622 0.2638 0.070 Uiso 1 1 calc R
N8 N 0.4830(2) 1.50082(17) 1.27671(14) 0.0753(5) Uani 1 1 d .
C25 C 0.3840(2) 0.57437(17) 1.01027(15) 0.0589(5) Uani 1 1 d .
H25 H 0.4636 0.6166 0.9989 0.071 Uiso 1 1 calc R
O4 O 1.01930(18) 0.56665(15) 0.24488(13) 0.0920(5) Uani 1 1 d .
C14 C 0.80881(19) 0.47383(15) 0.42942(14) 0.0549(5) Uani 1 1 d .
H14 H 0.8002 0.5275 0.4703 0.066 Uiso 1 1 calc R
C28 C 0.1472(2) 0.44983(17) 1.04228(15) 0.0593(5) Uani 1 1 d .
H28 H 0.0660 0.4077 1.0520 0.071 Uiso 1 1 calc R
C11 C 1.0459(2) 0.17337(17) 0.61599(16) 0.0647(5) Uani 1 1 d .
H11 H 1.0948 0.2029 0.6858 0.078 Uiso 1 1 calc R
C12 C 0.6794(2) 0.32515(15) 0.50266(14) 0.0568(5) Uani 1 1 d .
H12A H 0.7523 0.3513 0.5713 0.068 Uiso 1 1 calc R
H12B H 0.6179 0.3632 0.4991 0.068 Uiso 1 1 calc R
C8 C 0.9037(2) 0.08459(18) 0.40995(16) 0.0640(5) Uani 1 1 d .
H8 H 0.8568 0.0535 0.3403 0.077 Uiso 1 1 calc R
O5 O -0.01551(17) 0.23041(14) 0.92709(14) 0.1005(6) Uani 1 1 d .
C10 C 1.1115(2) 0.21697(17) 0.55374(17) 0.0657(6) Uani 1 1 d .
H10 H 1.2035 0.2751 0.5808 0.079 Uiso 1 1 calc R
O8 O 0.58951(19) 1.56954(14) 1.27131(14) 0.0944(6) Uani 1 1 d .
O1 O 1.04099(18) 0.17502(17) 0.29291(14) 0.0954(6) Uani 1 1 d .
C7 C 0.8400(2) 0.04338(18) 0.47288(15) 0.0626(5) Uani 1 1 d .
H7 H 0.7482 -0.0152 0.4452 0.075 Uiso 1 1 calc R
O3 O 0.9594(2) 0.39245(17) 0.18089(17) 0.1255(8) Uani 1 1 d .
O7 O 0.4235(3) 1.52601(16) 1.32451(16) 0.1276(8) Uani 1 1 d .
O2 O 1.2171(2) 0.30411(18) 0.42046(16) 0.1219(8) Uani 1 1 d .
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
C30 N6 C22 110.87(14) . .
C30 N6 C21 109.82(13) . .
C22 N6 C21 109.59(13) . .
C5 N1 C2 110.19(14) . .
C5 N1 C1 110.52(15) . .
C2 N1 C1 110.64(14) . .
C12 N2 C4 110.95(15) . .
C12 N2 C3 110.69(13) . .
C4 N2 C3 112.69(14) . .
C20 N5 C19 112.70(14) . .
C20 N5 C23 109.83(14) . .
C19 N5 C23 110.23(14) . .
C36 C31 C32 118.06(16) . .
C36 C31 C30 122.70(15) . .
C32 C31 C30 119.23(15) . .
C14 C13 C18 118.34(16) . .
C14 C13 C12 119.89(16) . .
C18 C13 C12 121.75(16) . .
C35 C36 C31 120.72(17) . .
C35 C36 H36 119.6 . .
C31 C36 H36 119.6 . .
C33 C34 C35 121.94(17) . .
C33 C34 N8 119.43(19) . .
C35 C34 N8 118.62(19) . .
C28 C27 C26 121.83(18) . .
C28 C27 N7 119.41(17) . .
C26 C27 N7 118.74(16) . .
C15 C16 C17 121.67(17) . .
C15 C16 N4 119.27(18) . .
C17 C16 N4 119.05(18) . .
N5 C19 C22 111.88(13) . 2_677
N5 C19 H19A 109.2 . .
C22 C19 H19A 109.2 2_677 .
N5 C19 H19B 109.2 . .
C22 C19 H19B 109.2 2_677 .
H19A C19 H19B 107.9 . .
N6 C30 C31 115.06(13) . .
N6 C30 H30A 108.5 . .
C31 C30 H30A 108.5 . .
N6 C30 H30B 108.5 . .
C31 C30 H30B 108.5 . .
H30A C30 H30B 107.5 . .
C33 C32 C31 121.72(18) . .
C33 C32 H32 119.1 . .
C31 C32 H32 119.1 . .
N2 C3 C2 111.29(14) . .
N2 C3 H3A 109.4 . .
C2 C3 H3A 109.4 . .
N2 C3 H3B 109.4 . .
C2 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
C17 C18 C13 120.94(17) . .
C17 C18 H18 119.5 . .
C13 C18 H18 119.5 . .
N6 C21 C20 115.68(14) . .
N6 C21 H21A 108.4 . .
C20 C21 H21A 108.4 . .
N6 C21 H21B 108.4 . .
C20 C21 H21B 108.4 . .
H21A C21 H21B 107.4 . .
N5 C20 C21 113.85(14) . .
N5 C20 H20A 108.8 . .
C21 C20 H20A 108.8 . .
N5 C20 H20B 108.8 . .
C21 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
O5 N7 O6 122.63(18) . .
O5 N7 C27 119.16(18) . .
O6 N7 C27 118.17(17) . .
C29 C24 C25 118.15(18) . .
C29 C24 C23 122.81(17) . .
C25 C24 C23 119.03(16) . .
C34 C35 C36 119.16(18) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
N5 C23 C24 112.07(15) . .
N5 C23 H23A 109.2 . .
C24 C23 H23A 109.2 . .
N5 C23 H23B 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
N1 C1 C4 115.65(15) . 2_656
N1 C1 H1A 108.4 . .
C4 C1 H1A 108.4 2_656 .
N1 C1 H1B 108.4 . .
C4 C1 H1B 108.4 2_656 .
H1A C1 H1B 107.4 . .
N1 C2 C3 111.88(14) . .
N1 C2 H2A 109.2 . .
C3 C2 H2A 109.2 . .
N1 C2 H2B 109.2 . .
C3 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
N6 C22 C19 112.11(14) . 2_677
N6 C22 H22A 109.2 . .
C19 C22 H22A 109.2 2_677 .
N6 C22 H22B 109.2 . .
C19 C22 H22B 109.2 2_677 .
H22A C22 H22B 107.9 . .
N2 C4 C1 113.53(16) . 2_656
N2 C4 H4A 108.9 . .
C1 C4 H4A 108.9 2_656 .
N2 C4 H4B 108.9 . .
C1 C4 H4B 108.9 2_656 .
H4A C4 H4B 107.7 . .
C25 C26 C27 118.29(17) . .
C25 C26 H26 120.9 . .
C27 C26 H26 120.9 . .
C16 C15 C14 118.73(17) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C34 C33 C32 118.33(17) . .
C34 C33 H33 120.8 . .
C32 C33 H33 120.8 . .
O3 N4 O4 123.33(19) . .
O3 N4 C16 118.02(19) . .
O4 N4 C16 118.64(19) . .
C11 C6 C7 117.87(18) . .
C11 C6 C5 122.52(18) . .
C7 C6 C5 119.61(18) . .
C28 C29 C24 120.97(17) . .
C28 C29 H29 119.5 . .
C24 C29 H29 119.5 . .
C10 C9 C8 121.75(19) . .
C10 C9 N3 119.56(19) . .
C8 C9 N3 118.69(19) . .
N1 C5 C6 112.14(16) . .
N1 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
N1 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
O2 N3 O1 123.6(2) . .
O2 N3 C9 117.7(2) . .
O1 N3 C9 118.7(2) . .
C16 C17 C18 119.04(17) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
O7 N8 O8 123.6(2) . .
O7 N8 C34 118.3(2) . .
O8 N8 C34 118.1(2) . .
C26 C25 C24 121.85(17) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C15 C14 C13 121.27(17) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C27 C28 C29 118.88(17) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
C6 C11 C10 121.64(19) . .
C6 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
N2 C12 C13 114.06(14) . .
N2 C12 H12A 108.7 . .
C13 C12 H12A 108.7 . .
N2 C12 H12B 108.7 . .
C13 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C7 C8 C9 118.88(19) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C9 C10 C11 118.42(19) . .
C9 C10 H10 120.8 . .
C11 C10 H10 120.8 . .
C8 C7 C6 121.40(19) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N6 C30 1.463(2) .
N6 C22 1.469(2) .
N6 C21 1.477(2) .
N1 C5 1.467(2) .
N1 C2 1.469(2) .
N1 C1 1.470(2) .
N2 C12 1.460(2) .
N2 C4 1.465(2) .
N2 C3 1.471(2) .
N5 C20 1.462(2) .
N5 C19 1.469(2) .
N5 C23 1.470(2) .
C31 C36 1.387(2) .
C31 C32 1.389(2) .
C31 C30 1.505(2) .
C13 C14 1.385(2) .
C13 C18 1.386(2) .
C13 C12 1.510(2) .
C36 C35 1.380(2) .
C36 H36 0.9300 .
C34 C33 1.367(3) .
C34 C35 1.370(3) .
C34 N8 1.473(2) .
C27 C28 1.367(3) .
C27 C26 1.375(2) .
C27 N7 1.465(2) .
C16 C15 1.366(3) .
C16 C17 1.374(3) .
C16 N4 1.474(2) .
C19 C22 1.524(2) 2_677
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C32 C33 1.377(3) .
C32 H32 0.9300 .
C3 C2 1.517(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C18 C17 1.378(3) .
C18 H18 0.9300 .
C21 C20 1.509(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
N7 O5 1.209(2) .
N7 O6 1.226(2) .
C24 C29 1.382(2) .
C24 C25 1.384(3) .
C24 C23 1.502(3) .
C35 H35 0.9300 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C1 C4 1.514(3) 2_656
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C22 C19 1.524(2) 2_677
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C4 C1 1.514(3) 2_656
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C26 C25 1.371(3) .
C26 H26 0.9300 .
C15 C14 1.382(2) .
C15 H15 0.9300 .
C33 H33 0.9300 .
N4 O3 1.207(2) .
N4 O4 1.213(2) .
C6 C11 1.379(3) .
C6 C7 1.390(3) .
C6 C5 1.501(3) .
C29 C28 1.382(3) .
C29 H29 0.9300 .
C9 C10 1.368(3) .
C9 C8 1.372(3) .
C9 N3 1.470(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
N3 O2 1.215(2) .
N3 O1 1.215(2) .
C17 H17 0.9300 .
N8 O7 1.208(3) .
N8 O8 1.222(2) .
C25 H25 0.9300 .
C14 H14 0.9300 .
C28 H28 0.9300 .
C11 C10 1.380(3) .
C11 H11 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C8 C7 1.368(3) .
C8 H8 0.9300 .
C10 H10 0.9300 .
C7 H7 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139040589
