#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/30/2213080.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_2213080
loop_
_publ_author_name
'Odabaşoğlu, Mustafa'
'Kaya, Muharrem'
'Büyükgüngör, Orhan'
'Yıldırır, Yılmaz'
_publ_section_title
10-(4-Bromophenyl)-9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7-tetrahydroacridine-1,8(2H,5H,9H,10H)-dione
_journal_coeditor_code           AT2249
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2162
_journal_page_last               o2164
_journal_paper_doi               10.1107/S1600536807014729
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H32 Br N O3'
_chemical_formula_moiety         'C30 H32 Br N O3'
_chemical_formula_sum            'C30 H32 Br N O3'
_chemical_formula_weight         534.48
_chemical_name_systematic
;
10-(4-Bromophenyl)-9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7-
tetrahydroacridine-1,8(2H,5H,9H,10H)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.011(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2412(5)
_cell_length_b                   10.9837(4)
_cell_length_c                   20.1373(9)
_cell_measurement_reflns_used    37558
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      1.69
_cell_volume                     2657.69(19)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37558
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.6707
_exptl_absorpt_correction_T_min  0.4413
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.628
_refine_diff_density_min         -1.003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0485
_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)+(0.0483P)²+1.7859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                3902
_reflns_number_total             5231
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2249.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213080
_cod_database_fobs_code          2213080
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C C1 0.2620(2) 0.6721(2) 0.34078(13) 0.0433(6) Uani d . 1
C C2 0.3326(2) 0.7699(2) 0.34357(14) 0.0479(6) Uani d . 1
H H2 0.4063 0.7631 0.3658 0.058 Uiso calc R 1
C C3 0.2935(3) 0.8788(3) 0.31317(15) 0.0538(7) Uani d . 1
H H3 0.3401 0.9461 0.3154 0.065 Uiso calc R 1
C C4 0.1853(3) 0.8855(3) 0.27984(14) 0.0554(8) Uani d . 1
C C5 0.1136(3) 0.7900(3) 0.27750(16) 0.0621(8) Uani d . 1
H H5 0.0398 0.7974 0.2555 0.074 Uiso calc R 1
C C6 0.1527(3) 0.6814(3) 0.30866(16) 0.0562(7) Uani d . 1
H H6 0.1051 0.6153 0.3078 0.067 Uiso calc R 1
C C7 0.3179(2) 0.5354(2) 0.43848(13) 0.0449(6) Uani d . 1
C C8 0.2972(3) 0.6398(3) 0.48237(14) 0.0517(7) Uani d . 1
H H8A 0.2370 0.6891 0.4578 0.062 Uiso calc R 1
H H8B 0.3633 0.6904 0.4918 0.062 Uiso calc R 1
C C9 0.2672(3) 0.5996(3) 0.54938(14) 0.0549(7) Uani d . 1
C C10 0.3562(3) 0.5097(3) 0.58236(15) 0.0601(8) Uani d . 1
H H10A 0.4247 0.5541 0.5982 0.072 Uiso calc R 1
H H10B 0.3330 0.4744 0.6216 0.072 Uiso calc R 1
C C11 0.3799(2) 0.4084(3) 0.53723(14) 0.0520(7) Uani d . 1
C C12 0.3521(2) 0.4251(3) 0.46429(13) 0.0465(6) Uani d . 1
C C13 0.2671(3) 0.7108(4) 0.59517(17) 0.0745(10) Uani d . 1
H H13A 0.2492 0.6858 0.6375 0.112 Uiso calc R 1
H H13B 0.2127 0.7684 0.5736 0.112 Uiso calc R 1
H H13C 0.3394 0.7480 0.6031 0.112 Uiso calc R 1
C C14 0.1518(3) 0.5401(4) 0.53681(18) 0.0728(10) Uani d . 1
H H14A 0.1523 0.4693 0.5089 0.109 Uiso calc R 1
H H14B 0.0975 0.5970 0.5144 0.109 Uiso calc R 1
H H14C 0.1333 0.5168 0.5793 0.109 Uiso calc R 1
C C15 0.3621(2) 0.3155(2) 0.42034(14) 0.0463(6) Uani d . 1
H H15 0.4317 0.2734 0.4393 0.056 Uiso calc R 1
C C16 0.2662(2) 0.2268(2) 0.42024(13) 0.0464(6) Uani d . 1
C C17 0.1569(2) 0.2603(3) 0.39560(15) 0.0557(7) Uani d . 1
H H17 0.1416 0.3390 0.3795 0.067 Uiso calc R 1
C C18 0.0708(3) 0.1801(3) 0.39442(16) 0.0586(8) Uani d . 1
H H18 -0.0020 0.2042 0.3772 0.070 Uiso calc R 1
C C19 0.0923(3) 0.0629(3) 0.41894(14) 0.0536(7) Uani d . 1
C C20 0.1996(3) 0.0279(3) 0.44427(16) 0.0564(7) Uani d . 1
H H20 0.2145 -0.0505 0.4610 0.068 Uiso calc R 1
C C21 0.2855(3) 0.1099(3) 0.44483(15) 0.0531(7) Uani d . 1
H H21 0.3581 0.0856 0.4622 0.064 Uiso calc R 1
C C22 0.0183(3) -0.1304(3) 0.44220(18) 0.0751(10) Uani d . 1
H H22A 0.0627 -0.1755 0.4163 0.113 Uiso calc R 1
H H22B -0.0521 -0.1704 0.4399 0.113 Uiso calc R 1
H H22C 0.0563 -0.1260 0.4885 0.113 Uiso calc R 1
C C23 0.3686(2) 0.3567(2) 0.34964(14) 0.0456(6) Uani d . 1
C C24 0.4106(2) 0.2689(3) 0.30623(16) 0.0523(7) Uani d . 1
C C25 0.4173(3) 0.3069(3) 0.23568(16) 0.0618(8) Uani d . 1
H H25A 0.4095 0.2353 0.2069 0.074 Uiso calc R 1
H H25B 0.4903 0.3414 0.2358 0.074 Uiso calc R 1
C C26 0.3290(3) 0.3997(3) 0.20563(14) 0.0540(7) Uani d . 1
C C27 0.3383(3) 0.5070(3) 0.25461(14) 0.0531(7) Uani d . 1
H H27A 0.4071 0.5503 0.2538 0.064 Uiso calc R 1
H H27B 0.2772 0.5627 0.2394 0.064 Uiso calc R 1
C C28 0.3364(2) 0.4686(2) 0.32611(13) 0.0437(6) Uani d . 1
C C29 0.3493(4) 0.4455(3) 0.13711(17) 0.0812(12) Uani d . 1
H H29A 0.4209 0.4839 0.1430 0.122 Uiso calc R 1
H H29B 0.2926 0.5032 0.1188 0.122 Uiso calc R 1
H H29C 0.3470 0.3780 0.1066 0.122 Uiso calc R 1
C C30 0.2136(3) 0.3435(3) 0.19706(19) 0.0782(11) Uani d . 1
H H30A 0.2071 0.2786 0.1646 0.117 Uiso calc R 1
H H30B 0.1585 0.4045 0.1815 0.117 Uiso calc R 1
H H30C 0.2024 0.3119 0.2397 0.117 Uiso calc R 1
N N1 0.3031(2) 0.55579(19) 0.36888(11) 0.0456(5) Uani d . 1
O O1 0.4245(2) 0.3144(2) 0.56172(11) 0.0700(6) Uani d . 1
O O2 0.0005(2) -0.0110(2) 0.41542(12) 0.0709(6) Uani d . 1
O O3 0.4423(2) 0.1680(2) 0.32731(12) 0.0724(7) Uani d . 1
Br Br1 0.13455(4) 1.03332(4) 0.23583(2) 0.09263(19) 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'
Br Br -0.2901 2.4595 '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_publ_flag
C2 C1 C6 120.6(3) ?
C2 C1 N1 120.4(2) ?
C6 C1 N1 118.9(3) ?
C1 C2 C3 119.7(3) ?
C1 C2 H2 120.2 ?
C3 C2 H2 120.2 ?
C4 C3 C2 118.9(3) ?
C4 C3 H3 120.5 ?
C2 C3 H3 120.5 ?
C5 C4 C3 122.2(3) ?
C5 C4 Br1 119.4(2) ?
C3 C4 Br1 118.4(2) ?
C4 C5 C6 118.7(3) ?
C4 C5 H5 120.6 ?
C6 C5 H5 120.6 ?
C1 C6 C5 119.8(3) ?
C1 C6 H6 120.1 ?
C5 C6 H6 120.1 ?
C12 C7 N1 120.1(3) ?
C12 C7 C8 122.3(2) ?
N1 C7 C8 117.7(2) ?
C7 C8 C9 113.3(2) ?
C7 C8 H8A 108.9 ?
C9 C8 H8A 108.9 ?
C7 C8 H8B 108.9 ?
C9 C8 H8B 108.9 ?
H8A C8 H8B 107.7 ?
C10 C9 C8 107.4(3) ?
C10 C9 C13 109.7(3) ?
C8 C9 C13 109.2(3) ?
C10 C9 C14 110.8(3) ?
C8 C9 C14 110.2(3) ?
C13 C9 C14 109.5(3) ?
C11 C10 C9 114.9(2) ?
C11 C10 H10A 108.5 ?
C9 C10 H10A 108.5 ?
C11 C10 H10B 108.5 ?
C9 C10 H10B 108.5 ?
H10A C10 H10B 107.5 ?
O1 C11 C12 120.8(3) ?
O1 C11 C10 120.2(3) ?
C12 C11 C10 118.9(3) ?
C7 C12 C11 119.8(3) ?
C7 C12 C15 122.8(2) ?
C11 C12 C15 117.5(2) ?
C9 C13 H13A 109.5 ?
C9 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C9 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C9 C14 H14A 109.5 ?
C9 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C9 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
C23 C15 C12 109.8(2) ?
C23 C15 C16 111.7(2) ?
C12 C15 C16 111.1(2) ?
C23 C15 H15 108.0 ?
C12 C15 H15 108.0 ?
C16 C15 H15 108.0 ?
C21 C16 C17 117.6(3) ?
C21 C16 C15 121.0(3) ?
C17 C16 C15 121.4(2) ?
C18 C17 C16 121.5(3) ?
C18 C17 H17 119.2 ?
C16 C17 H17 119.2 ?
C17 C18 C19 119.8(3) ?
C17 C18 H18 120.1 ?
C19 C18 H18 120.1 ?
C20 C19 O2 124.6(3) ?
C20 C19 C18 119.8(3) ?
O2 C19 C18 115.5(3) ?
C19 C20 C21 119.6(3) ?
C19 C20 H20 120.2 ?
C21 C20 H20 120.2 ?
C16 C21 C20 121.7(3) ?
C16 C21 H21 119.2 ?
C20 C21 H21 119.2 ?
O2 C22 H22A 109.5 ?
O2 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
O2 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C28 C23 C24 120.3(3) ?
C28 C23 C15 122.6(3) ?
C24 C23 C15 117.1(2) ?
O3 C24 C23 121.0(3) ?
O3 C24 C25 120.7(3) ?
C23 C24 C25 118.3(2) ?
C24 C25 C26 113.5(3) ?
C24 C25 H25A 108.9 ?
C26 C25 H25A 108.9 ?
C24 C25 H25B 108.9 ?
C26 C25 H25B 108.9 ?
H25A C25 H25B 107.7 ?
C30 C26 C25 110.3(3) ?
C30 C26 C27 109.9(3) ?
C25 C26 C27 107.4(2) ?
C30 C26 C29 109.7(3) ?
C25 C26 C29 110.6(3) ?
C27 C26 C29 108.9(2) ?
C28 C27 C26 112.9(2) ?
C28 C27 H27A 109.0 ?
C26 C27 H27A 109.0 ?
C28 C27 H27B 109.0 ?
C26 C27 H27B 109.0 ?
H27A C27 H27B 107.8 ?
C23 C28 N1 120.5(2) ?
C23 C28 C27 122.3(3) ?
N1 C28 C27 117.2(2) ?
C26 C29 H29A 109.5 ?
C26 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C26 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
C26 C30 H30A 109.5 ?
C26 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C26 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
C7 N1 C28 120.7(2) y
C7 N1 C1 120.2(2) y
C28 N1 C1 118.9(2) y
C19 O2 C22 117.4(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.373(4) ?
C1 C6 1.374(4) ?
C1 N1 1.447(3) y
C2 C3 1.387(4) ?
C2 H2 0.9300 ?
C3 C4 1.369(4) ?
C3 H3 0.9300 ?
C4 C5 1.362(5) ?
C4 Br1 1.897(3) y
C5 C6 1.390(4) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C7 C12 1.353(4) y
C7 N1 1.396(3) y
C7 C8 1.499(4) ?
C8 C9 1.530(4) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 C10 1.525(4) ?
C9 C13 1.531(5) ?
C9 C14 1.533(5) ?
C10 C11 1.499(5) ?
C10 H10A 0.9700 ?
C10 H10B 0.9700 ?
C11 O1 1.227(3) y
C11 C12 1.455(4) y
C12 C15 1.512(4) ?
C13 H13A 0.9600 ?
C13 H13B 0.9600 ?
C13 H13C 0.9600 ?
C14 H14A 0.9600 ?
C14 H14B 0.9600 ?
C14 H14C 0.9600 ?
C15 C23 1.510(4) ?
C15 C16 1.525(4) ?
C15 H15 0.9800 ?
C16 C21 1.381(4) ?
C16 C17 1.386(4) ?
C17 C18 1.371(4) ?
C17 H17 0.9300 ?
C18 C19 1.386(4) ?
C18 H18 0.9300 ?
C19 C20 1.370(4) ?
C19 O2 1.378(4) ?
C20 C21 1.383(4) ?
C20 H20 0.9300 ?
C21 H21 0.9300 ?
C22 O2 1.419(4) ?
C22 H22A 0.9600 ?
C22 H22B 0.9600 ?
C22 H22C 0.9600 ?
C23 C28 1.349(4) y
C23 C24 1.459(4) y
C24 O3 1.223(3) y
C24 C25 1.498(4) ?
C25 C26 1.525(4) ?
C25 H25A 0.9700 ?
C25 H25B 0.9700 ?
C26 C30 1.521(5) ?
C26 C27 1.527(4) ?
C26 C29 1.533(4) ?
C27 C28 1.505(4) ?
C27 H27A 0.9700 ?
C27 H27B 0.9700 ?
C28 N1 1.400(3) y
C29 H29A 0.9600 ?
C29 H29B 0.9600 ?
C29 H29C 0.9600 ?
C30 H30A 0.9600 ?
C30 H30B 0.9600 ?
C30 H30C 0.9600 ?
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
C2 H2 O1 3_666 0.93 2.45 3.342(4) 161.3
C29 H29C O1 4_565 0.96 2.55 3.440(4) 154.0
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_publ_flag
C6 C1 C2 C3 -0.6(4) ?
N1 C1 C2 C3 176.5(2) ?
C1 C2 C3 C4 -1.1(4) ?
C2 C3 C4 C5 2.3(5) ?
C2 C3 C4 Br1 -177.8(2) ?
C3 C4 C5 C6 -1.6(5) ?
Br1 C4 C5 C6 178.5(2) ?
C2 C1 C6 C5 1.3(4) ?
N1 C1 C6 C5 -175.8(3) ?
C4 C5 C6 C1 -0.2(5) ?
C12 C7 C8 C9 -25.7(4) ?
N1 C7 C8 C9 155.6(2) ?
C7 C8 C9 C10 51.6(3) ?
C7 C8 C9 C13 170.5(3) y
C7 C8 C9 C14 -69.2(3) y
C8 C9 C10 C11 -50.2(3) ?
C13 C9 C10 C11 -168.8(3) ?
C14 C9 C10 C11 70.2(3) ?
C9 C10 C11 O1 -159.5(3) ?
C9 C10 C11 C12 22.2(4) ?
N1 C7 C12 C11 172.8(3) ?
C8 C7 C12 C11 -5.8(4) ?
N1 C7 C12 C15 -7.7(4) ?
C8 C7 C12 C15 173.6(3) ?
O1 C11 C12 C7 -170.5(3) ?
C10 C11 C12 C7 7.8(4) ?
O1 C11 C12 C15 10.0(4) ?
C10 C11 C12 C15 -171.7(3) ?
C7 C12 C15 C23 19.6(4) ?
C11 C12 C15 C23 -160.9(2) ?
C7 C12 C15 C16 -104.4(3) ?
C11 C12 C15 C16 75.0(3) ?
C23 C15 C16 C21 119.3(3) ?
C12 C15 C16 C21 -117.7(3) ?
C23 C15 C16 C17 -60.7(3) ?
C12 C15 C16 C17 62.3(3) ?
C21 C16 C17 C18 -1.1(4) ?
C15 C16 C17 C18 178.9(3) ?
C16 C17 C18 C19 0.7(5) ?
C17 C18 C19 C20 0.0(5) ?
C17 C18 C19 O2 -179.8(3) ?
O2 C19 C20 C21 179.6(3) ?
C18 C19 C20 C21 -0.3(5) ?
C17 C16 C21 C20 0.9(4) ?
C15 C16 C21 C20 -179.1(3) ?
C19 C20 C21 C16 -0.2(5) ?
C12 C15 C23 C28 -18.2(4) ?
C16 C15 C23 C28 105.5(3) ?
C12 C15 C23 C24 162.6(2) ?
C16 C15 C23 C24 -73.7(3) ?
C28 C23 C24 O3 178.5(3) ?
C15 C23 C24 O3 -2.3(4) ?
C28 C23 C24 C25 0.4(4) ?
C15 C23 C24 C25 179.6(3) ?
O3 C24 C25 C26 151.6(3) ?
C23 C24 C25 C26 -30.3(4) ?
C24 C25 C26 C30 -65.1(4) ?
C24 C25 C26 C27 54.6(4) ?
C24 C25 C26 C29 173.3(3) ?
C30 C26 C27 C28 68.2(3) y
C25 C26 C27 C28 -51.8(3) ?
C29 C26 C27 C28 -171.6(3) y
C24 C23 C28 N1 -175.7(3) ?
C15 C23 C28 N1 5.1(4) ?
C24 C23 C28 C27 2.0(4) ?
C15 C23 C28 C27 -177.2(3) ?
C26 C27 C28 C23 25.4(4) ?
C26 C27 C28 N1 -156.8(3) ?
C12 C7 N1 C28 -8.2(4) ?
C8 C7 N1 C28 170.6(3) ?
C12 C7 N1 C1 177.4(3) ?
C8 C7 N1 C1 -3.9(4) ?
C23 C28 N1 C7 9.5(4) ?
C27 C28 N1 C7 -168.4(3) ?
C23 C28 N1 C1 -176.0(2) ?
C27 C28 N1 C1 6.2(4) ?
C2 C1 N1 C7 79.9(3) ?
C6 C1 N1 C7 -102.9(3) ?
C2 C1 N1 C28 -94.6(3) ?
C6 C1 N1 C28 82.5(3) ?
C20 C19 O2 C22 2.4(5) ?
C18 C19 O2 C22 -177.8(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21124883
