#------------------------------------------------------------------------------
#$Date: 2025-08-22 13:33:34 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301861 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/13/7151355.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_7151355
loop_
_publ_author_name
'Heaney, Frances'
'McCarthy, Tomas'
'Mahon, Mary'
'McKee, V.'
_publ_section_title
;
 Bridgehead nitrogen heterocycles which contain the quinazoline moiety
 -- synthesis and cycloaddition of 1,2-dihydroquinazoline 3-oxides.
;
_journal_issue                   24
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4351
_journal_page_last               4361
_journal_paper_doi               10.1039/b511998g
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C39 H38 N2 O17'
_chemical_formula_weight         806.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.285(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1011(12)
_cell_length_b                   21.952(2)
_cell_length_c                   15.9307(17)
_cell_measurement_reflns_used    3096
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.23
_cell_volume                     3778.3(7)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.824622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0475
_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)+(0.0515P)²+1.1219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                4048
_reflns_number_total             6642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511998g.txt
_cod_data_source_block           tomas1
_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_cell_volume        3778.2(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7151355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9494(2) 0.05938(13) 0.18671(17) 0.0226(6) Uani 1 1 d . . .
C2 C 1.0048(2) 0.04470(14) 0.11977(18) 0.0283(7) Uani 1 1 d . . .
H2 H 0.9959 0.0717 0.0722 0.034 Uiso 1 1 calc R . .
C3 C 1.0725(3) -0.00799(14) 0.12036(19) 0.0326(7) Uani 1 1 d . . .
H3 H 1.1099 -0.0173 0.0739 0.039 Uiso 1 1 calc R . .
C4 C 1.0849(3) -0.04703(14) 0.18970(19) 0.0342(7) Uani 1 1 d . . .
H4 H 1.1303 -0.0838 0.1906 0.041 Uiso 1 1 calc R . .
C5 C 1.0320(3) -0.03310(14) 0.25785(19) 0.0319(7) Uani 1 1 d . . .
H5 H 1.0424 -0.0603 0.3053 0.038 Uiso 1 1 calc R . .
C6 C 0.9635(2) 0.02027(13) 0.25830(17) 0.0245(6) Uani 1 1 d . . .
N1 N 0.9126(2) 0.03547(10) 0.32791(14) 0.0270(6) Uani 1 1 d . . .
C7 C 0.8987(3) -0.01412(15) 0.3864(2) 0.0455(9) Uani 1 1 d . . .
H7A H 0.8625 0.0018 0.4325 0.068 Uiso 1 1 calc R . .
H7B H 0.9800 -0.0318 0.4115 0.068 Uiso 1 1 calc R . .
H7C H 0.8443 -0.0455 0.3542 0.068 Uiso 1 1 calc R . .
C8 C 0.8143(2) 0.08074(12) 0.31439(16) 0.0233(6) Uani 1 1 d . . .
H8 H 0.7356 0.0631 0.2793 0.028 Uiso 1 1 calc R . .
C9 C 0.7943(2) 0.10574(13) 0.39882(17) 0.0250(7) Uani 1 1 d . . .
C10 C 0.8940(3) 0.12777(14) 0.46026(17) 0.0319(7) Uani 1 1 d . . .
H10 H 0.9752 0.1248 0.4508 0.038 Uiso 1 1 calc R . .
C11 C 0.8759(3) 0.15416(15) 0.53558(18) 0.0382(8) Uani 1 1 d . . .
H11 H 0.9447 0.1691 0.5775 0.046 Uiso 1 1 calc R . .
C12 C 0.7582(3) 0.15873(15) 0.5498(2) 0.0418(8) Uani 1 1 d . . .
H12 H 0.7454 0.1771 0.6010 0.050 Uiso 1 1 calc R . .
C13 C 0.6603(3) 0.13656(16) 0.4893(2) 0.0443(9) Uani 1 1 d . . .
H13 H 0.5792 0.1394 0.4989 0.053 Uiso 1 1 calc R . .
C14 C 0.6776(3) 0.10983(15) 0.41369(19) 0.0366(8) Uani 1 1 d . . .
H14 H 0.6086 0.0944 0.3724 0.044 Uiso 1 1 calc R . .
N2 N 0.85546(19) 0.13296(10) 0.26802(13) 0.0225(5) Uani 1 1 d . . .
O1 O 0.74908(16) 0.17391(8) 0.24773(11) 0.0235(4) Uani 1 1 d . . .
C15 C 0.8750(2) 0.11684(13) 0.18243(16) 0.0216(6) Uani 1 1 d . . .
H15 H 0.9231 0.1505 0.1633 0.026 Uiso 1 1 calc R . .
C16 C 0.7423(2) 0.11625(12) 0.12114(16) 0.0203(6) Uani 1 1 d . . .
C17 C 0.7015(2) 0.05960(13) 0.06919(18) 0.0250(7) Uani 1 1 d . . .
O2 O 0.6794(2) 0.05759(10) -0.00805(13) 0.0439(6) Uani 1 1 d . . .
O3 O 0.70262(16) 0.01226(8) 0.12093(11) 0.0271(5) Uani 1 1 d . . .
C18 C 0.6751(3) -0.04599(13) 0.0797(2) 0.0424(8) Uani 1 1 d . . .
H18A H 0.6798 -0.0777 0.1237 0.064 Uiso 1 1 calc R . .
H18B H 0.7353 -0.0548 0.0449 0.064 Uiso 1 1 calc R . .
H18C H 0.5916 -0.0452 0.0424 0.064 Uiso 1 1 calc R . .
C19 C 0.6684(2) 0.15235(12) 0.17009(16) 0.0210(6) Uani 1 1 d . . .
C20 C 0.5383(3) 0.14004(14) 0.18071(18) 0.0271(7) Uani 1 1 d . . .
O4 O 0.47423(19) 0.17769(11) 0.20153(16) 0.0550(7) Uani 1 1 d . . .
O5 O 0.50875(17) 0.08162(9) 0.16895(14) 0.0375(5) Uani 1 1 d . . .
C21 C 0.3829(3) 0.06723(16) 0.1719(2) 0.0513(10) Uani 1 1 d . . .
H21A H 0.3687 0.0234 0.1627 0.077 Uiso 1 1 calc R . .
H21B H 0.3257 0.0899 0.1266 0.077 Uiso 1 1 calc R . .
H21C H 0.3688 0.0786 0.2283 0.077 Uiso 1 1 calc R . .
C22 C 0.6935(2) 0.17946(12) 0.08695(16) 0.0211(6) Uani 1 1 d . . .
C23 C 0.5790(3) 0.18154(13) 0.01413(17) 0.0246(6) Uani 1 1 d . . .
O6 O 0.48860(19) 0.15170(10) 0.01180(13) 0.0426(6) Uani 1 1 d . . .
O7 O 0.59049(16) 0.22322(9) -0.04404(11) 0.0323(5) Uani 1 1 d . . .
C24 C 0.4800(3) 0.23266(15) -0.11311(18) 0.0359(8) Uani 1 1 d . . .
H24A H 0.4969 0.2639 -0.1529 0.054 Uiso 1 1 calc R . .
H24B H 0.4115 0.2460 -0.0883 0.054 Uiso 1 1 calc R . .
H24C H 0.4576 0.1944 -0.1445 0.054 Uiso 1 1 calc R . .
C25 C 0.7809(2) 0.23087(12) 0.08844(15) 0.0201(6) Uani 1 1 d . . .
C26 C 0.8810(2) 0.23320(13) 0.03339(17) 0.0239(6) Uani 1 1 d . . .
O8 O 0.92334(17) 0.17729(9) 0.01573(11) 0.0281(5) Uani 1 1 d . . .
C27 C 1.0303(3) 0.17989(14) -0.02198(18) 0.0342(7) Uani 1 1 d . . .
H27A H 1.0557 0.1384 -0.0328 0.051 Uiso 1 1 calc R . .
H27B H 1.0984 0.2006 0.0179 0.051 Uiso 1 1 calc R . .
H27C H 1.0090 0.2024 -0.0765 0.051 Uiso 1 1 calc R . .
O9 O 0.97568(15) 0.26877(8) 0.09093(11) 0.0248(4) Uani 1 1 d . . .
C28 C 0.8366(2) 0.28055(13) -0.03925(16) 0.0227(6) Uani 1 1 d . . .
C29 C 0.7875(2) 0.26648(14) -0.13165(17) 0.0253(7) Uani 1 1 d . . .
O10 O 0.79800(18) 0.21785(10) -0.16417(12) 0.0362(5) Uani 1 1 d . . .
O11 O 0.73214(17) 0.31496(9) -0.17382(11) 0.0316(5) Uani 1 1 d . . .
C30 C 0.6838(3) 0.30636(15) -0.26546(17) 0.0381(8) Uani 1 1 d . . .
H30A H 0.6452 0.3442 -0.2910 0.057 Uiso 1 1 calc R . .
H30B H 0.6220 0.2737 -0.2748 0.057 Uiso 1 1 calc R . .
H30C H 0.7516 0.2953 -0.2926 0.057 Uiso 1 1 calc R . .
C31 C 0.8429(2) 0.33368(13) 0.00111(17) 0.0233(6) Uani 1 1 d . . .
C32 C 0.7924(3) 0.39462(13) -0.02973(17) 0.0261(7) Uani 1 1 d . . .
O12 O 0.69478(19) 0.41209(10) -0.01979(13) 0.0392(5) Uani 1 1 d . . .
O13 O 0.86798(17) 0.42516(9) -0.06778(12) 0.0332(5) Uani 1 1 d . . .
C33 C 0.8272(3) 0.48648(15) -0.0944(2) 0.0562(10) Uani 1 1 d . . .
H33A H 0.8882 0.5061 -0.1213 0.084 Uiso 1 1 calc R . .
H33B H 0.8186 0.5101 -0.0439 0.084 Uiso 1 1 calc R . .
H33C H 0.7471 0.4847 -0.1360 0.084 Uiso 1 1 calc R . .
C34 C 0.8949(2) 0.31916(13) 0.09800(16) 0.0231(6) Uani 1 1 d . . .
C35 C 0.9595(2) 0.37054(14) 0.15397(18) 0.0276(7) Uani 1 1 d . . .
O14 O 0.93702(19) 0.42301(10) 0.13654(13) 0.0396(5) Uani 1 1 d . . .
O15 O 1.04032(17) 0.34951(9) 0.22164(12) 0.0320(5) Uani 1 1 d . . .
C36 C 1.0951(3) 0.39544(15) 0.2843(2) 0.0402(8) Uani 1 1 d . . .
H36A H 1.1540 0.3761 0.3322 0.060 Uiso 1 1 calc R . .
H36B H 1.0298 0.4156 0.3064 0.060 Uiso 1 1 calc R . .
H36C H 1.1383 0.4257 0.2568 0.060 Uiso 1 1 calc R . .
C37 C 0.7909(2) 0.28471(13) 0.12836(16) 0.0218(6) Uani 1 1 d . . .
C38 C 0.7290(2) 0.31116(13) 0.19261(17) 0.0235(6) Uani 1 1 d . . .
O16 O 0.77579(18) 0.35137(10) 0.24117(12) 0.0385(5) Uani 1 1 d . . .
O17 O 0.62027(16) 0.28557(9) 0.19074(11) 0.0276(5) Uani 1 1 d . . .
C39 C 0.5650(3) 0.30198(15) 0.26145(19) 0.0394(8) Uani 1 1 d . . .
H39A H 0.4855 0.2809 0.2550 0.059 Uiso 1 1 calc R . .
H39B H 0.5516 0.3461 0.2611 0.059 Uiso 1 1 calc R . .
H39C H 0.6204 0.2900 0.3161 0.059 Uiso 1 1 calc R . .
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
C2 C1 C6 119.7(3) . . ?
C2 C1 C15 119.8(2) . . ?
C6 C1 C15 120.5(2) . . ?
C3 C2 C1 121.8(3) . . ?
C2 C3 C4 118.7(3) . . ?
C3 C4 C5 120.6(3) . . ?
C4 C5 C6 121.3(3) . . ?
N1 C6 C5 121.6(3) . . ?
N1 C6 C1 120.5(2) . . ?
C5 C6 C1 117.8(3) . . ?
C6 N1 C8 118.2(2) . . ?
C6 N1 C7 116.7(2) . . ?
C8 N1 C7 114.6(2) . . ?
N1 C8 N2 107.1(2) . . ?
N1 C8 C9 112.0(2) . . ?
N2 C8 C9 106.6(2) . . ?
C14 C9 C10 119.2(3) . . ?
C14 C9 C8 120.9(2) . . ?
C10 C9 C8 119.8(2) . . ?
C9 C10 C11 120.3(3) . . ?
C12 C11 C10 120.2(3) . . ?
C13 C12 C11 119.2(3) . . ?
C12 C13 C14 121.0(3) . . ?
C9 C14 C13 120.0(3) . . ?
O1 N2 C15 103.10(17) . . ?
O1 N2 C8 104.99(18) . . ?
C15 N2 C8 113.7(2) . . ?
C19 O1 N2 107.56(17) . . ?
N2 C15 C1 110.9(2) . . ?
N2 C15 C16 105.2(2) . . ?
C1 C15 C16 116.7(2) . . ?
C19 C16 C17 126.7(2) . . ?
C19 C16 C22 60.91(17) . . ?
C17 C16 C22 120.8(2) . . ?
C19 C16 C15 102.8(2) . . ?
C17 C16 C15 118.0(2) . . ?
C22 C16 C15 114.5(2) . . ?
O2 C17 O3 125.5(3) . . ?
O2 C17 C16 124.0(3) . . ?
O3 C17 C16 110.3(2) . . ?
C17 O3 C18 116.3(2) . . ?
O1 C19 C16 108.6(2) . . ?
O1 C19 C20 112.7(2) . . ?
C16 C19 C20 128.2(2) . . ?
O1 C19 C22 114.6(2) . . ?
C16 C19 C22 61.43(17) . . ?
C20 C19 C22 122.1(2) . . ?
O4 C20 O5 124.6(3) . . ?
O4 C20 C19 123.7(3) . . ?
O5 C20 C19 111.6(2) . . ?
C20 O5 C21 114.7(2) . . ?
C25 C22 C23 114.9(2) . . ?
C25 C22 C19 121.9(2) . . ?
C23 C22 C19 112.7(2) . . ?
C25 C22 C16 120.2(2) . . ?
C23 C22 C16 117.6(2) . . ?
C19 C22 C16 57.67(17) . . ?
O6 C23 O7 124.9(2) . . ?
O6 C23 C22 124.1(2) . . ?
O7 C23 C22 110.9(2) . . ?
C23 O7 C24 115.1(2) . . ?
C37 C25 C22 131.6(2) . . ?
C37 C25 C26 104.2(2) . . ?
C22 C25 C26 124.1(2) . . ?
O8 C26 O9 112.3(2) . . ?
O8 C26 C28 121.0(2) . . ?
O9 C26 C28 99.8(2) . . ?
O8 C26 C25 114.0(2) . . ?
O9 C26 C25 99.65(19) . . ?
C28 C26 C25 107.2(2) . . ?
C26 O8 C27 113.8(2) . . ?
C34 O9 C26 95.10(18) . . ?
C31 C28 C29 129.2(3) . . ?
C31 C28 C26 104.8(2) . . ?
C29 C28 C26 125.7(2) . . ?
O10 C29 O11 124.8(3) . . ?
O10 C29 C28 124.3(3) . . ?
O11 C29 C28 110.9(2) . . ?
C29 O11 C30 115.2(2) . . ?
C28 C31 C32 131.0(2) . . ?
C28 C31 C34 105.5(2) . . ?
C32 C31 C34 122.6(2) . . ?
O12 C32 O13 126.0(3) . . ?
O12 C32 C31 121.9(3) . . ?
O13 C32 C31 112.1(2) . . ?
C32 O13 C33 114.5(2) . . ?
O9 C34 C35 113.5(2) . . ?
O9 C34 C37 99.8(2) . . ?
C35 C34 C37 117.8(2) . . ?
O9 C34 C31 100.1(2) . . ?
C35 C34 C31 116.8(2) . . ?
C37 C34 C31 106.1(2) . . ?
O14 C35 O15 126.4(3) . . ?
O14 C35 C34 122.4(3) . . ?
O15 C35 C34 111.3(3) . . ?
C35 O15 C36 114.7(2) . . ?
C25 C37 C38 132.6(3) . . ?
C25 C37 C34 105.7(2) . . ?
C38 C37 C34 121.6(2) . . ?
O16 C38 O17 125.4(3) . . ?
O16 C38 C37 122.0(3) . . ?
O17 C38 C37 112.6(2) . . ?
C38 O17 C39 115.1(2) . . ?
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 C2 1.386(4) . ?
C1 C6 1.407(4) . ?
C1 C15 1.501(4) . ?
C2 C3 1.378(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.398(4) . ?
C6 N1 1.396(3) . ?
N1 C8 1.455(3) . ?
N1 C7 1.464(4) . ?
C8 N2 1.491(3) . ?
C8 C9 1.516(4) . ?
C9 C14 1.372(4) . ?
C9 C10 1.386(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.379(4) . ?
C12 C13 1.366(4) . ?
C13 C14 1.392(4) . ?
N2 O1 1.460(3) . ?
N2 C15 1.472(3) . ?
O1 C19 1.431(3) . ?
C15 C16 1.569(3) . ?
C16 C19 1.484(4) . ?
C16 C17 1.505(4) . ?
C16 C22 1.543(4) . ?
C17 O2 1.199(3) . ?
C17 O3 1.325(3) . ?
O3 C18 1.438(3) . ?
C19 C20 1.516(4) . ?
C19 C22 1.535(3) . ?
C20 O4 1.187(3) . ?
C20 O5 1.326(3) . ?
O5 C21 1.444(3) . ?
C22 C25 1.484(4) . ?
C22 C23 1.512(4) . ?
C23 O6 1.192(3) . ?
C23 O7 1.329(3) . ?
O7 C24 1.462(3) . ?
C25 C37 1.335(4) . ?
C25 C26 1.567(4) . ?
C26 O8 1.366(3) . ?
C26 O9 1.453(3) . ?
C26 C28 1.549(4) . ?
O8 C27 1.449(3) . ?
O9 C34 1.444(3) . ?
C28 C31 1.326(4) . ?
C28 C29 1.480(4) . ?
C29 O10 1.204(3) . ?
C29 O11 1.331(3) . ?
O11 C30 1.447(3) . ?
C31 C32 1.490(4) . ?
C31 C34 1.552(4) . ?
C32 O12 1.194(3) . ?
C32 O13 1.325(3) . ?
O13 C33 1.452(4) . ?
C34 C35 1.512(4) . ?
C34 C37 1.548(4) . ?
C35 O14 1.198(3) . ?
C35 O15 1.317(3) . ?
O15 C36 1.451(3) . ?
C37 C38 1.477(4) . ?
C38 O16 1.209(3) . ?
C38 O17 1.325(3) . ?
O17 C39 1.447(3) . ?
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
C6 C1 C2 C3 1.0(4) . . . . ?
C15 C1 C2 C3 -179.1(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 N1 -178.2(2) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C2 C1 C6 N1 177.4(2) . . . . ?
C15 C1 C6 N1 -2.5(4) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C15 C1 C6 C5 178.9(2) . . . . ?
C5 C6 N1 C8 -162.2(2) . . . . ?
C1 C6 N1 C8 19.3(4) . . . . ?
C5 C6 N1 C7 -19.2(4) . . . . ?
C1 C6 N1 C7 162.2(3) . . . . ?
C6 N1 C8 N2 -47.0(3) . . . . ?
C7 N1 C8 N2 169.3(2) . . . . ?
C6 N1 C8 C9 -163.5(2) . . . . ?
C7 N1 C8 C9 52.8(3) . . . . ?
N1 C8 C9 C14 -132.0(3) . . . . ?
N2 C8 C9 C14 111.2(3) . . . . ?
N1 C8 C9 C10 51.4(3) . . . . ?
N2 C8 C9 C10 -65.4(3) . . . . ?
C14 C9 C10 C11 -0.6(4) . . . . ?
C8 C9 C10 C11 176.1(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C10 C9 C14 C13 0.8(5) . . . . ?
C8 C9 C14 C13 -175.8(3) . . . . ?
C12 C13 C14 C9 -0.4(5) . . . . ?
N1 C8 N2 O1 174.02(18) . . . . ?
C9 C8 N2 O1 -66.0(2) . . . . ?
N1 C8 N2 C15 62.1(3) . . . . ?
C9 C8 N2 C15 -177.9(2) . . . . ?
C15 N2 O1 C19 35.9(2) . . . . ?
C8 N2 O1 C19 -83.4(2) . . . . ?
O1 N2 C15 C1 -160.07(19) . . . . ?
C8 N2 C15 C1 -47.0(3) . . . . ?
O1 N2 C15 C16 -33.1(2) . . . . ?
C8 N2 C15 C16 80.0(2) . . . . ?
C2 C1 C15 N2 -163.5(2) . . . . ?
C6 C1 C15 N2 16.4(3) . . . . ?
C2 C1 C15 C16 76.2(3) . . . . ?
C6 C1 C15 C16 -103.9(3) . . . . ?
N2 C15 C16 C19 19.0(3) . . . . ?
C1 C15 C16 C19 142.4(2) . . . . ?
N2 C15 C16 C17 -125.6(2) . . . . ?
C1 C15 C16 C17 -2.2(3) . . . . ?
N2 C15 C16 C22 82.7(3) . . . . ?
C1 C15 C16 C22 -154.0(2) . . . . ?
C19 C16 C17 O2 109.0(3) . . . . ?
C22 C16 C17 O2 34.2(4) . . . . ?
C15 C16 C17 O2 -115.7(3) . . . . ?
C19 C16 C17 O3 -75.5(3) . . . . ?
C22 C16 C17 O3 -150.3(2) . . . . ?
C15 C16 C17 O3 59.8(3) . . . . ?
O2 C17 O3 C18 0.2(4) . . . . ?
C16 C17 O3 C18 -175.2(2) . . . . ?
N2 O1 C19 C16 -24.0(3) . . . . ?
N2 O1 C19 C20 124.0(2) . . . . ?
N2 O1 C19 C22 -90.4(2) . . . . ?
C17 C16 C19 O1 143.1(2) . . . . ?
C22 C16 C19 O1 -108.5(2) . . . . ?
C15 C16 C19 O1 2.7(3) . . . . ?
C17 C16 C19 C20 1.5(4) . . . . ?
C22 C16 C19 C20 110.0(3) . . . . ?
C15 C16 C19 C20 -138.8(3) . . . . ?
C17 C16 C19 C22 -108.5(3) . . . . ?
C15 C16 C19 C22 111.2(2) . . . . ?
O1 C19 C20 O4 59.5(4) . . . . ?
C16 C19 C20 O4 -160.2(3) . . . . ?
C22 C19 C20 O4 -83.1(4) . . . . ?
O1 C19 C20 O5 -116.7(2) . . . . ?
C16 C19 C20 O5 23.6(4) . . . . ?
C22 C19 C20 O5 100.6(3) . . . . ?
O4 C20 O5 C21 8.1(4) . . . . ?
C19 C20 O5 C21 -175.7(2) . . . . ?
O1 C19 C22 C25 -9.3(3) . . . . ?
C16 C19 C22 C25 -107.9(3) . . . . ?
C20 C19 C22 C25 132.7(3) . . . . ?
O1 C19 C22 C23 -152.1(2) . . . . ?
C16 C19 C22 C23 109.2(2) . . . . ?
C20 C19 C22 C23 -10.1(4) . . . . ?
O1 C19 C22 C16 98.6(2) . . . . ?
C20 C19 C22 C16 -119.4(3) . . . . ?
C19 C16 C22 C25 110.8(3) . . . . ?
C17 C16 C22 C25 -131.5(3) . . . . ?
C15 C16 C22 C25 19.4(3) . . . . ?
C19 C16 C22 C23 -100.7(2) . . . . ?
C17 C16 C22 C23 17.0(3) . . . . ?
C15 C16 C22 C23 167.9(2) . . . . ?
C17 C16 C22 C19 117.7(3) . . . . ?
C15 C16 C22 C19 -91.4(2) . . . . ?
C25 C22 C23 O6 -164.8(3) . . . . ?
C19 C22 C23 O6 -19.1(4) . . . . ?
C16 C22 C23 O6 45.1(4) . . . . ?
C25 C22 C23 O7 11.9(3) . . . . ?
C19 C22 C23 O7 157.5(2) . . . . ?
C16 C22 C23 O7 -138.3(2) . . . . ?
O6 C23 O7 C24 2.0(4) . . . . ?
C22 C23 O7 C24 -174.6(2) . . . . ?
C23 C22 C25 C37 92.0(3) . . . . ?
C19 C22 C25 C37 -50.2(4) . . . . ?
C16 C22 C25 C37 -118.7(3) . . . . ?
C23 C22 C25 C26 -83.4(3) . . . . ?
C19 C22 C25 C26 134.4(3) . . . . ?
C16 C22 C25 C26 66.0(3) . . . . ?
C37 C25 C26 O8 154.4(2) . . . . ?
C22 C25 C26 O8 -29.2(3) . . . . ?
C37 C25 C26 O9 34.6(2) . . . . ?
C22 C25 C26 O9 -149.0(2) . . . . ?
C37 C25 C26 C28 -68.9(3) . . . . ?
C22 C25 C26 C28 107.5(3) . . . . ?
O9 C26 O8 C27 -57.5(3) . . . . ?
C28 C26 O8 C27 60.0(3) . . . . ?
C25 C26 O8 C27 -169.9(2) . . . . ?
O8 C26 O9 C34 -175.9(2) . . . . ?
C28 C26 O9 C34 54.7(2) . . . . ?
C25 C26 O9 C34 -54.8(2) . . . . ?
O8 C26 C28 C31 -159.4(2) . . . . ?
O9 C26 C28 C31 -35.9(3) . . . . ?
C25 C26 C28 C31 67.5(3) . . . . ?
O8 C26 C28 C29 25.7(4) . . . . ?
O9 C26 C28 C29 149.3(2) . . . . ?
C25 C26 C28 C29 -107.3(3) . . . . ?
C31 C28 C29 O10 171.5(3) . . . . ?
C26 C28 C29 O10 -14.9(4) . . . . ?
C31 C28 C29 O11 -7.6(4) . . . . ?
C26 C28 C29 O11 166.0(2) . . . . ?
O10 C29 O11 C30 -0.7(4) . . . . ?
C28 C29 O11 C30 178.4(2) . . . . ?
C29 C28 C31 C32 7.1(5) . . . . ?
C26 C28 C31 C32 -167.5(3) . . . . ?
C29 C28 C31 C34 176.3(2) . . . . ?
C26 C28 C31 C34 1.7(3) . . . . ?
C28 C31 C32 O12 94.6(4) . . . . ?
C34 C31 C32 O12 -73.0(4) . . . . ?
C28 C31 C32 O13 -85.5(4) . . . . ?
C34 C31 C32 O13 106.9(3) . . . . ?
O12 C32 O13 C33 3.5(4) . . . . ?
C31 C32 O13 C33 -176.4(2) . . . . ?
C26 O9 C34 C35 -178.8(2) . . . . ?
C26 O9 C34 C37 54.9(2) . . . . ?
C26 O9 C34 C31 -53.5(2) . . . . ?
C28 C31 C34 O9 33.1(3) . . . . ?
C32 C31 C34 O9 -156.5(2) . . . . ?
C28 C31 C34 C35 156.1(2) . . . . ?
C32 C31 C34 C35 -33.5(3) . . . . ?
C28 C31 C34 C37 -70.3(3) . . . . ?
C32 C31 C34 C37 100.1(3) . . . . ?
O9 C34 C35 O14 141.4(3) . . . . ?
C37 C34 C35 O14 -102.5(3) . . . . ?
C31 C34 C35 O14 25.6(4) . . . . ?
O9 C34 C35 O15 -38.7(3) . . . . ?
C37 C34 C35 O15 77.5(3) . . . . ?
C31 C34 C35 O15 -154.4(2) . . . . ?
O14 C35 O15 C36 7.4(4) . . . . ?
C34 C35 O15 C36 -172.6(2) . . . . ?
C22 C25 C37 C38 7.4(5) . . . . ?
C26 C25 C37 C38 -176.5(3) . . . . ?
C22 C25 C37 C34 -175.9(3) . . . . ?
C26 C25 C37 C34 0.1(3) . . . . ?
O9 C34 C37 C25 -35.1(2) . . . . ?
C35 C34 C37 C25 -158.4(2) . . . . ?
C31 C34 C37 C25 68.6(3) . . . . ?
O9 C34 C37 C38 142.0(2) . . . . ?
C35 C34 C37 C38 18.7(4) . . . . ?
C31 C34 C37 C38 -114.3(3) . . . . ?
C25 C37 C38 O16 155.7(3) . . . . ?
C34 C37 C38 O16 -20.5(4) . . . . ?
C25 C37 C38 O17 -23.6(4) . . . . ?
C34 C37 C38 O17 160.1(2) . . . . ?
O16 C38 O17 C39 -9.5(4) . . . . ?
C37 C38 O17 C39 169.8(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352774
