#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/04/2220400.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_2220400
loop_
_publ_author_name
'Yang, Hai-Zhou'
'Gao, Hai-Tao'
'Yang, Xu-Hong'
_publ_section_title
3,3'-Bis(4-chlorophenyl)-2,2'-(m-phenylenedioxy)diquinazolin-4(3H)-one
_journal_coeditor_code           AT2685
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o59
_journal_page_last               o60
_journal_paper_doi               10.1107/S1600536808040567
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C34 H20 Cl2 N4 O4'
_chemical_formula_moiety         'C34 H20 Cl2 N4 O4'
_chemical_formula_sum            'C34 H20 Cl2 N4 O4'
_chemical_formula_weight         619.44
_chemical_name_systematic
;
3,3'-Bis(4-chlorophenyl)-2,2'-(m-phenylenedioxy)diquinazolin-
4(3H)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.7440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.043(2)
_cell_length_b                   11.3563(8)
_cell_length_c                   21.5497(16)
_cell_measurement_reflns_used    1972
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.80
_cell_measurement_theta_min      2.25
_cell_volume                     5772.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22711
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0658
_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)+(0.0656P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                3432
_reflns_number_total             6251
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2685.cif
_cod_data_source_block           I
_cod_original_cell_volume        5772.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220400
_cod_database_fobs_code          2220400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C C1 0.15141(12) 0.7594(3) 0.30121(18) 0.0559(9) Uani d . 1 . .
C C2 0.16014(13) 0.6517(3) 0.28105(19) 0.0618(9) Uani d . 1 . .
H H2 0.1349 0.5902 0.2705 0.074 Uiso calc R 1 . .
C C3 0.20679(12) 0.6352(3) 0.27648(17) 0.0562(9) Uani d . 1 . .
H H3 0.2130 0.5624 0.2623 0.067 Uiso calc R 1 . .
C C4 0.24445(11) 0.7262(3) 0.29288(15) 0.0425(7) Uani d . 1 . .
C C5 0.23582(12) 0.8331(3) 0.31471(17) 0.0545(8) Uani d . 1 . .
H H5 0.2617 0.8938 0.3269 0.065 Uiso calc R 1 . .
C C6 0.18899(12) 0.8510(3) 0.31871(19) 0.0615(9) Uani d . 1 . .
H H6 0.1828 0.9237 0.3330 0.074 Uiso calc R 1 . .
C C7 0.29051(12) 0.7746(3) 0.22679(17) 0.0502(8) Uani d . 1 . .
C C8 0.33543(12) 0.7466(3) 0.21498(16) 0.0485(8) Uani d . 1 . .
C C9 0.33834(15) 0.8010(3) 0.15926(19) 0.0705(10) Uani d . 1 . .
H H9 0.3132 0.8613 0.1318 0.085 Uiso calc R 1 . .
C C10 0.37794(16) 0.7665(4) 0.1447(2) 0.0827(12) Uani d . 1 . .
H H10 0.3796 0.8031 0.1073 0.099 Uiso calc R 1 . .
C C11 0.41546(16) 0.6774(4) 0.1854(2) 0.0776(12) Uani d . 1 . .
H H11 0.4419 0.6536 0.1746 0.093 Uiso calc R 1 . .
C C12 0.41441(13) 0.6231(3) 0.24197(17) 0.0597(9) Uani d . 1 . .
H H12 0.4401 0.5634 0.2691 0.072 Uiso calc R 1 . .
C C13 0.37438(11) 0.6583(3) 0.25844(16) 0.0460(7) Uani d . 1 . .
C C14 0.33712(11) 0.6382(2) 0.32842(15) 0.0384(7) Uani d . 1 . .
C C15 0.38186(11) 0.5356(2) 0.44066(15) 0.0359(7) Uani d . 1 . .
C C16 0.43022(11) 0.5918(2) 0.49417(16) 0.0434(7) Uani d . 1 . .
H H16 0.4341 0.6728 0.4923 0.052 Uiso calc R 1 . .
C C17 0.47308(12) 0.5260(3) 0.55090(16) 0.0510(8) Uani d . 1 . .
H H17 0.5061 0.5629 0.5876 0.061 Uiso calc R 1 . .
C C18 0.46706(11) 0.4053(3) 0.55324(15) 0.0430(7) Uani d . 1 . .
H H18 0.4958 0.3604 0.5912 0.052 Uiso calc R 1 . .
C C19 0.41816(11) 0.3536(2) 0.49879(15) 0.0346(6) Uani d . 1 . .
C C20 0.37475(10) 0.4164(2) 0.44153(15) 0.0362(6) Uani d . 1 . .
H H20 0.3418 0.3794 0.4048 0.043 Uiso calc R 1 . .
C C21 0.42029(10) 0.1591(2) 0.46272(15) 0.0365(6) Uani d . 1 . .
C C22 0.46375(11) 0.1061(2) 0.40343(15) 0.0402(7) Uani d . 1 . .
C C23 0.49672(11) 0.1357(3) 0.37574(16) 0.0507(8) Uani d . 1 . .
H H23 0.5096 0.2126 0.3803 0.061 Uiso calc R 1 . .
C C24 0.51062(12) 0.0527(3) 0.34157(18) 0.0626(9) Uani d . 1 . .
H H24 0.5332 0.0736 0.3238 0.075 Uiso calc R 1 . .
C C25 0.49123(13) -0.0619(3) 0.33343(18) 0.0616(9) Uani d . 1 . .
H H25 0.5011 -0.1179 0.3108 0.074 Uiso calc R 1 . .
C C26 0.45743(11) -0.0925(3) 0.35886(17) 0.0532(8) Uani d . 1 . .
H H26 0.4441 -0.1692 0.3531 0.064 Uiso calc R 1 . .
C C27 0.44305(10) -0.0085(2) 0.39337(15) 0.0388(7) Uani d . 1 . .
C C28 0.40453(11) -0.0402(3) 0.41594(16) 0.0432(7) Uani d . 1 . .
C C29 0.35068(11) 0.0301(2) 0.46823(15) 0.0404(7) Uani d . 1 . .
C C30 0.30465(12) 0.1049(3) 0.44078(17) 0.0490(8) Uani d . 1 . .
H H30 0.3016 0.1704 0.4129 0.059 Uiso calc R 1 . .
C C31 0.26329(13) 0.0809(3) 0.45527(19) 0.0628(9) Uani d . 1 . .
H H31 0.2325 0.1315 0.4379 0.075 Uiso calc R 1 . .
C C32 0.26727(14) -0.0164(3) 0.4949(2) 0.0614(9) Uani d . 1 . .
C C33 0.31256(14) -0.0906(3) 0.52176(18) 0.0628(9) Uani d . 1 . .
H H33 0.3150 -0.1568 0.5487 0.075 Uiso calc R 1 . .
C C34 0.35451(12) -0.0670(3) 0.50883(16) 0.0516(8) Uani d . 1 . .
H H34 0.3856 -0.1170 0.5276 0.062 Uiso calc R 1 . .
Cl Cl1 0.09206(4) 0.78360(10) 0.30638(6) 0.0883(4) Uani d . 1 . .
Cl Cl2 0.21428(5) -0.04566(12) 0.51094(7) 0.1140(5) Uani d . 1 . .
N N1 0.29124(9) 0.7099(2) 0.28274(13) 0.0414(6) Uani d . 1 . .
N N2 0.37633(9) 0.6075(2) 0.31840(12) 0.0417(6) Uani d . 1 . .
N N3 0.45216(9) 0.19030(19) 0.44073(12) 0.0405(6) Uani d . 1 . .
N N4 0.39348(9) 0.05110(19) 0.45116(12) 0.0384(6) Uani d . 1 . .
O O1 0.33518(7) 0.60201(16) 0.38599(10) 0.0447(5) Uani d . 1 . .
O O2 0.25236(9) 0.8446(2) 0.18965(12) 0.0715(7) Uani d . 1 . .
O O3 0.40913(7) 0.23167(15) 0.50289(10) 0.0408(5) Uani d . 1 . .
O O4 0.38040(9) -0.13455(18) 0.40336(13) 0.0649(7) Uani d . 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 0.0016 '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'
Cl Cl 0.1484 0.1585 '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
C2 C1 C6 . . 121.4(3) ?
C2 C1 Cl1 . . 120.1(3) ?
C6 C1 Cl1 . . 118.5(3) ?
C1 C2 C3 . . 119.0(3) ?
C1 C2 H2 . . 120.5 ?
C3 C2 H2 . . 120.5 ?
C2 C3 C4 . . 120.4(3) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 119.9(3) ?
C5 C4 N1 . . 120.4(3) ?
C3 C4 N1 . . 119.6(3) ?
C4 C5 C6 . . 120.3(3) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C5 C6 C1 . . 119.0(3) ?
C5 C6 H6 . . 120.5 ?
C1 C6 H6 . . 120.5 ?
O2 C7 N1 . . 120.3(3) ?
O2 C7 C8 . . 124.4(3) ?
N1 C7 C8 . . 115.2(3) ?
C9 C8 C13 . . 120.4(3) ?
C9 C8 C7 . . 121.1(3) ?
C13 C8 C7 . . 118.5(3) ?
C10 C9 C8 . . 120.3(4) ?
C10 C9 H9 . . 119.8 ?
C8 C9 H9 . . 119.8 ?
C9 C10 C11 . . 120.0(4) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C10 C11 C12 . . 121.1(3) ?
C10 C11 H11 . . 119.5 ?
C12 C11 H11 . . 119.5 ?
C11 C12 C13 . . 119.8(3) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
N2 C13 C8 . . 122.8(3) ?
N2 C13 C12 . . 118.8(3) ?
C8 C13 C12 . . 118.3(3) ?
N2 C14 O1 . . 123.0(2) ?
N2 C14 N1 . . 126.4(3) ?
O1 C14 N1 . . 110.6(2) ?
C20 C15 C16 . . 122.2(3) ?
C20 C15 O1 . . 117.5(2) ?
C16 C15 O1 . . 120.1(2) ?
C15 C16 C17 . . 118.9(3) ?
C15 C16 H16 . . 120.5 ?
C17 C16 H16 . . 120.5 ?
C16 C17 C18 . . 120.2(3) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C19 C18 C17 . . 118.7(3) ?
C19 C18 H18 . . 120.6 ?
C17 C18 H18 . . 120.6 ?
C18 C19 C20 . . 122.6(2) ?
C18 C19 O3 . . 119.8(2) ?
C20 C19 O3 . . 117.5(2) ?
C15 C20 C19 . . 117.4(2) ?
C15 C20 H20 . . 121.3 ?
C19 C20 H20 . . 121.3 ?
N3 C21 O3 . . 121.6(2) ?
N3 C21 N4 . . 127.1(2) ?
O3 C21 N4 . . 111.3(2) ?
C23 C22 C27 . . 118.6(3) ?
C23 C22 N3 . . 119.9(3) ?
C27 C22 N3 . . 121.5(2) ?
C24 C23 C22 . . 120.8(3) ?
C24 C23 H23 . . 119.6 ?
C22 C23 H23 . . 119.6 ?
C23 C24 C25 . . 120.4(3) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C26 C25 C24 . . 119.8(3) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C25 C26 C27 . . 120.0(3) ?
C25 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C22 C27 C26 . . 120.3(3) ?
C22 C27 C28 . . 120.2(2) ?
C26 C27 C28 . . 119.4(3) ?
O4 C28 N4 . . 120.5(3) ?
O4 C28 C27 . . 124.7(3) ?
N4 C28 C27 . . 114.6(2) ?
C34 C29 C30 . . 119.9(3) ?
C34 C29 N4 . . 120.1(2) ?
C30 C29 N4 . . 119.9(2) ?
C31 C30 C29 . . 119.1(3) ?
C31 C30 H30 . . 120.5 ?
C29 C30 H30 . . 120.5 ?
C32 C31 C30 . . 120.5(3) ?
C32 C31 H31 . . 119.8 ?
C30 C31 H31 . . 119.8 ?
C31 C32 C33 . . 120.5(3) ?
C31 C32 Cl2 . . 119.5(3) ?
C33 C32 Cl2 . . 120.0(3) ?
C32 C33 C34 . . 119.8(3) ?
C32 C33 H33 . . 120.1 ?
C34 C33 H33 . . 120.1 ?
C33 C34 C29 . . 120.3(3) ?
C33 C34 H34 . . 119.9 ?
C29 C34 H34 . . 119.9 ?
C14 N1 C7 . . 119.7(2) ?
C14 N1 C4 . . 122.3(2) ?
C7 N1 C4 . . 117.9(2) ?
C14 N2 C13 . . 116.1(2) ?
C21 N3 C22 . . 117.0(2) ?
C21 N4 C28 . . 119.3(2) ?
C21 N4 C29 . . 122.7(2) ?
C28 N4 C29 . . 117.8(2) ?
C14 O1 C15 . . 116.9(2) ?
C21 O3 C19 . . 116.43(19) ?
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
C1 C2 . 1.364(4) ?
C1 C6 . 1.380(4) ?
C1 Cl1 . 1.749(3) ?
C2 C3 . 1.377(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.380(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.370(4) ?
C4 N1 . 1.454(3) ?
C5 C6 . 1.377(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 O2 . 1.221(3) ?
C7 N1 . 1.402(4) ?
C7 C8 . 1.449(4) ?
C8 C9 . 1.392(4) ?
C8 C13 . 1.403(4) ?
C9 C10 . 1.364(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.379(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.380(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.406(4) ?
C12 H12 . 0.9300 ?
C13 N2 . 1.389(3) ?
C14 N2 . 1.278(3) ?
C14 O1 . 1.336(3) ?
C14 N1 . 1.385(3) ?
C15 C20 . 1.370(4) ?
C15 C16 . 1.372(4) ?
C15 O1 . 1.415(3) ?
C16 C17 . 1.381(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.385(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.365(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.374(3) ?
C19 O3 . 1.419(3) ?
C20 H20 . 0.9300 ?
C21 N3 . 1.268(3) ?
C21 O3 . 1.349(3) ?
C21 N4 . 1.389(3) ?
C22 C23 . 1.386(4) ?
C22 C27 . 1.394(4) ?
C22 N3 . 1.396(3) ?
C23 C24 . 1.376(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.384(4) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.372(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.396(4) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.450(4) ?
C28 O4 . 1.217(3) ?
C28 N4 . 1.415(3) ?
C29 C34 . 1.376(4) ?
C29 C30 . 1.382(4) ?
C29 N4 . 1.453(3) ?
C30 C31 . 1.381(4) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.364(5) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.364(5) ?
C32 Cl2 . 1.730(3) ?
C33 C34 . 1.374(4) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
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
C20 H20 O2 4_545 0.93 2.34 3.234(3) 162.2
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
C6 C1 C2 C3 . . . . -1.5(5) ?
Cl1 C1 C2 C3 . . . . 179.2(3) ?
C1 C2 C3 C4 . . . . 0.7(5) ?
C2 C3 C4 C5 . . . . 0.8(5) ?
C2 C3 C4 N1 . . . . -175.6(3) ?
C3 C4 C5 C6 . . . . -1.5(5) ?
N1 C4 C5 C6 . . . . 174.9(3) ?
C4 C5 C6 C1 . . . . 0.7(5) ?
C2 C1 C6 C5 . . . . 0.9(5) ?
Cl1 C1 C6 C5 . . . . -179.9(2) ?
O2 C7 C8 C9 . . . . 1.0(5) ?
N1 C7 C8 C9 . . . . 177.5(3) ?
O2 C7 C8 C13 . . . . -175.6(3) ?
N1 C7 C8 C13 . . . . 1.0(4) ?
C13 C8 C9 C10 . . . . 2.1(5) ?
C7 C8 C9 C10 . . . . -174.3(3) ?
C8 C9 C10 C11 . . . . -0.2(6) ?
C9 C10 C11 C12 . . . . -1.0(6) ?
C10 C11 C12 C13 . . . . 0.3(5) ?
C9 C8 C13 N2 . . . . 174.8(3) ?
C7 C8 C13 N2 . . . . -8.7(4) ?
C9 C8 C13 C12 . . . . -2.8(4) ?
C7 C8 C13 C12 . . . . 173.8(3) ?
C11 C12 C13 N2 . . . . -176.1(3) ?
C11 C12 C13 C8 . . . . 1.6(5) ?
C20 C15 C16 C17 . . . . -0.2(4) ?
O1 C15 C16 C17 . . . . 173.9(2) ?
C15 C16 C17 C18 . . . . 0.1(4) ?
C16 C17 C18 C19 . . . . -0.2(4) ?
C17 C18 C19 C20 . . . . 0.3(4) ?
C17 C18 C19 O3 . . . . -175.2(2) ?
C16 C15 C20 C19 . . . . 0.3(4) ?
O1 C15 C20 C19 . . . . -174.0(2) ?
C18 C19 C20 C15 . . . . -0.3(4) ?
O3 C19 C20 C15 . . . . 175.3(2) ?
C27 C22 C23 C24 . . . . -2.5(4) ?
N3 C22 C23 C24 . . . . 177.2(3) ?
C22 C23 C24 C25 . . . . 0.8(5) ?
C23 C24 C25 C26 . . . . 0.7(5) ?
C24 C25 C26 C27 . . . . -0.5(5) ?
C23 C22 C27 C26 . . . . 2.7(4) ?
N3 C22 C27 C26 . . . . -177.0(3) ?
C23 C22 C27 C28 . . . . -174.8(3) ?
N3 C22 C27 C28 . . . . 5.5(4) ?
C25 C26 C27 C22 . . . . -1.2(4) ?
C25 C26 C27 C28 . . . . 176.3(3) ?
C22 C27 C28 O4 . . . . 173.0(3) ?
C26 C27 C28 O4 . . . . -4.5(4) ?
C22 C27 C28 N4 . . . . -3.3(4) ?
C26 C27 C28 N4 . . . . 179.3(2) ?
C34 C29 C30 C31 . . . . 0.5(4) ?
N4 C29 C30 C31 . . . . 177.5(3) ?
C29 C30 C31 C32 . . . . -1.3(5) ?
C30 C31 C32 C33 . . . . 1.0(5) ?
C30 C31 C32 Cl2 . . . . -178.9(2) ?
C31 C32 C33 C34 . . . . 0.0(5) ?
Cl2 C32 C33 C34 . . . . 180.0(3) ?
C32 C33 C34 C29 . . . . -0.8(5) ?
C30 C29 C34 C33 . . . . 0.5(4) ?
N4 C29 C34 C33 . . . . -176.5(3) ?
N2 C14 N1 C7 . . . . -12.6(4) ?
O1 C14 N1 C7 . . . . 168.3(2) ?
N2 C14 N1 C4 . . . . 170.8(3) ?
O1 C14 N1 C4 . . . . -8.3(3) ?
O2 C7 N1 C14 . . . . -174.7(3) ?
C8 C7 N1 C14 . . . . 8.7(4) ?
O2 C7 N1 C4 . . . . 2.1(4) ?
C8 C7 N1 C4 . . . . -174.6(2) ?
C5 C4 N1 C14 . . . . 112.2(3) ?
C3 C4 N1 C14 . . . . -71.4(3) ?
C5 C4 N1 C7 . . . . -64.5(4) ?
C3 C4 N1 C7 . . . . 112.0(3) ?
O1 C14 N2 C13 . . . . -176.1(2) ?
N1 C14 N2 C13 . . . . 4.8(4) ?
C8 C13 N2 C14 . . . . 6.0(4) ?
C12 C13 N2 C14 . . . . -176.5(3) ?
O3 C21 N3 C22 . . . . 176.2(2) ?
N4 C21 N3 C22 . . . . -2.9(4) ?
C23 C22 N3 C21 . . . . 177.8(3) ?
C27 C22 N3 C21 . . . . -2.5(4) ?
N3 C21 N4 C28 . . . . 5.0(4) ?
O3 C21 N4 C28 . . . . -174.2(2) ?
N3 C21 N4 C29 . . . . -169.8(3) ?
O3 C21 N4 C29 . . . . 11.0(3) ?
O4 C28 N4 C21 . . . . -178.0(3) ?
C27 C28 N4 C21 . . . . -1.5(4) ?
O4 C28 N4 C29 . . . . -2.9(4) ?
C27 C28 N4 C29 . . . . 173.5(2) ?
C34 C29 N4 C21 . . . . -130.7(3) ?
C30 C29 N4 C21 . . . . 52.3(4) ?
C34 C29 N4 C28 . . . . 54.4(4) ?
C30 C29 N4 C28 . . . . -122.6(3) ?
N2 C14 O1 C15 . . . . 5.8(4) ?
N1 C14 O1 C15 . . . . -175.0(2) ?
C20 C15 O1 C14 . . . . -103.7(3) ?
C16 C15 O1 C14 . . . . 82.0(3) ?
N3 C21 O3 C19 . . . . 20.3(4) ?
N4 C21 O3 C19 . . . . -160.5(2) ?
C18 C19 O3 C21 . . . . -98.9(3) ?
C20 C19 O3 C21 . . . . 85.4(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24741323
