#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/66/2206613.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_2206613
loop_
_publ_author_name
'Jing Cheng'
'Zhongzhen zhou'
'Guangfu Yang'
_publ_section_title
;
 4-[4-(Benzhydryloxy)piperidin-1-yl]-1-(4-tert-butylphenyl)butan-1-one
;
_journal_coeditor_code           AC6182
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2932
_journal_page_last               o2933
_journal_paper_doi               10.1107/S1600536805025353
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C32 H39 N O2'
_chemical_formula_moiety         'C32 H39 N O2'
_chemical_formula_sum            'C32 H39 N O2'
_chemical_formula_weight         469.64
_chemical_name_systematic
;
4-[4-(Benzhydryloxy)piperidin-1-yl]-1-(4-tert-butylphenyl)butan-1-one
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.542(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.611(2)
_cell_length_b                   10.9820(13)
_cell_length_c                   16.728(2)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      19.88
_cell_measurement_theta_min      2.29
_cell_volume                     2797.6(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14531
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0581
_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)+(0.0418P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                1820
_reflns_number_total             4916
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ac6182.cif
_cod_data_source_block           I
_cod_original_cell_volume        2797.5(6)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206613
_cod_database_fobs_code          2206613
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_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_type_symbol
C1 0.8493(3) 0.2450(4) -0.1924(2) 0.1304(17) Uani d . 1 C
H1A 0.8254 0.1661 -0.2134 0.196 Uiso calc R 1 H
H1B 0.8861 0.2705 -0.2213 0.196 Uiso calc R 1 H
H1C 0.8023 0.3024 -0.2042 0.196 Uiso calc R 1 H
C2 0.9483(2) 0.3626(3) -0.0632(2) 0.0993(13) Uani d . 1 C
H2A 0.9045 0.4254 -0.0787 0.149 Uiso calc R 1 H
H2B 0.9883 0.3786 -0.0903 0.149 Uiso calc R 1 H
H2C 0.9799 0.3610 -0.0010 0.149 Uiso calc R 1 H
C3 0.9778(2) 0.1465(3) -0.0738(3) 0.1132(15) Uani d . 1 C
H3A 1.0093 0.1404 -0.0118 0.170 Uiso calc R 1 H
H3B 1.0171 0.1727 -0.0997 0.170 Uiso calc R 1 H
H3C 0.9538 0.0684 -0.0970 0.170 Uiso calc R 1 H
C4 0.9036(2) 0.2387(3) -0.0944(2) 0.0715(10) Uani d . 1 C
C5 0.8425(2) 0.2055(3) -0.0508(2) 0.0613(9) Uani d . 1 C
C6 0.8144(2) 0.0860(4) -0.0521(2) 0.0845(11) Uani d . 1 C
H6 0.8363 0.0262 -0.0773 0.101 Uiso calc R 1 H
C7 0.7551(2) 0.0534(3) -0.0172(2) 0.0855(12) Uani d . 1 C
H7 0.7366 -0.0271 -0.0212 0.103 Uiso calc R 1 H
C8 0.7228(2) 0.1364(3) 0.0230(2) 0.0663(10) Uani d . 1 C
C9 0.7507(2) 0.2554(3) 0.0263(2) 0.0711(10) Uani d . 1 C
H9 0.7300 0.3145 0.0532 0.085 Uiso calc R 1 H
C10 0.8090(2) 0.2874(3) -0.0102(2) 0.0764(11) Uani d . 1 C
H10 0.8265 0.3684 -0.0070 0.092 Uiso calc R 1 H
C11 0.6592(3) 0.0983(4) 0.0600(3) 0.0825(12) Uani d . 1 C
C12 0.6256(2) 0.1863(3) 0.1062(2) 0.0740(10) Uani d . 1 C
H12A 0.5917 0.2480 0.0650 0.089 Uiso calc R 1 H
H12B 0.6752 0.2266 0.1509 0.089 Uiso calc R 1 H
C13 0.5687(2) 0.1306(3) 0.1485(2) 0.0792(11) Uani d . 1 C
H13A 0.5154 0.0986 0.1036 0.095 Uiso calc R 1 H
H13B 0.6000 0.0634 0.1856 0.095 Uiso calc R 1 H
C14 0.5451(2) 0.2228(3) 0.2022(2) 0.0783(10) Uani d . 1 C
H14A 0.5982 0.2652 0.2393 0.094 Uiso calc R 1 H
H14B 0.5058 0.2824 0.1632 0.094 Uiso calc R 1 H
C15 0.4173(2) 0.1211(3) 0.2040(2) 0.0732(10) Uani d . 1 C
H15A 0.4239 0.0566 0.1675 0.088 Uiso calc R 1 H
H15B 0.3801 0.1837 0.1662 0.088 Uiso calc R 1 H
C16 0.3738(2) 0.0703(3) 0.2617(2) 0.0793(11) Uani d . 1 C
H16A 0.3163 0.0385 0.2253 0.095 Uiso calc R 1 H
H16B 0.4089 0.0037 0.2964 0.095 Uiso calc R 1 H
C17 0.3644(2) 0.1666(3) 0.3210(2) 0.0656(9) Uani d . 1 C
H17 0.3254 0.2306 0.2855 0.079 Uiso calc R 1 H
C18 0.4531(2) 0.2211(3) 0.3732(2) 0.0806(11) Uani d . 1 C
H18A 0.4907 0.1600 0.4122 0.097 Uiso calc R 1 H
H18B 0.4468 0.2876 0.4083 0.097 Uiso calc R 1 H
C19 0.4952(2) 0.2676(3) 0.3141(2) 0.0771(11) Uani d . 1 C
H19A 0.4601 0.3338 0.2789 0.093 Uiso calc R 1 H
H19B 0.5530 0.2997 0.3495 0.093 Uiso calc R 1 H
C20 0.2773(2) 0.1983(3) 0.4034(2) 0.0660(10) Uani d . 1 C
H20 0.3096 0.2755 0.4168 0.079 Uiso calc R 1 H
C21 0.1883(3) 0.2210(4) 0.3309(2) 0.0718(10) Uani d . 1 C
C22 0.1342(3) 0.1252(5) 0.2915(3) 0.1096(15) Uani d . 1 C
H22 0.1527 0.0461 0.3095 0.132 Uiso calc R 1 H
C23 0.0508(4) 0.1447(5) 0.2238(3) 0.1317(18) Uani d U 1 C
H23 0.0134 0.0804 0.1967 0.158 Uiso calc R 1 H
C24 0.0283(3) 0.2603(6) 0.2007(3) 0.1220(17) Uani d U 1 C
H24 -0.0264 0.2739 0.1559 0.146 Uiso calc R 1 H
C25 0.0777(4) 0.3586(5) 0.2364(3) 0.1198(16) Uani d U 1 C
H25 0.0581 0.4371 0.2176 0.144 Uiso calc R 1 H
C26 0.1608(3) 0.3369(4) 0.3036(2) 0.0933(13) Uani d . 1 C
H26 0.1974 0.4023 0.3299 0.112 Uiso calc R 1 H
C27 0.2723(2) 0.1514(3) 0.4862(2) 0.0601(9) Uani d . 1 C
C28 0.2104(2) 0.1963(3) 0.5139(2) 0.0731(10) Uani d . 1 C
H28 0.1690 0.2522 0.4795 0.088 Uiso calc R 1 H
C29 0.2090(2) 0.1597(3) 0.5920(2) 0.0784(11) Uani d . 1 C
H29 0.1671 0.1913 0.6101 0.094 Uiso calc R 1 H
C30 0.2691(3) 0.0767(3) 0.6431(2) 0.0752(11) Uani d . 1 C
H30 0.2678 0.0513 0.6956 0.090 Uiso calc R 1 H
C31 0.3310(2) 0.0313(3) 0.6166(2) 0.0752(11) Uani d . 1 C
H31 0.3720 -0.0247 0.6514 0.090 Uiso calc R 1 H
C32 0.3329(2) 0.0682(3) 0.5384(2) 0.0682(10) Uani d . 1 C
H32 0.3753 0.0369 0.5208 0.082 Uiso calc R 1 H
N1 0.50356(17) 0.1727(2) 0.25699(18) 0.0647(7) Uani d . 1 N
O1 0.6334(2) -0.0077(3) 0.0506(2) 0.1386(12) Uani d U 1 O
O2 0.32574(15) 0.11334(19) 0.37558(14) 0.0785(7) Uani d . 1 O
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_publ_flag
C4 C1 H1A 109.5 ?
C4 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C4 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
C4 C2 H2A 109.5 ?
C4 C2 H2B 109.5 ?
H2A C2 H2B 109.5 ?
C4 C2 H2C 109.5 ?
H2A C2 H2C 109.5 ?
H2B C2 H2C 109.5 ?
C4 C3 H3A 109.5 ?
C4 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
C4 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
C5 C4 C1 107.9(3) ?
C5 C4 C3 111.6(3) ?
C1 C4 C3 110.5(3) ?
C5 C4 C2 112.0(3) ?
C1 C4 C2 108.9(3) ?
C3 C4 C2 105.9(3) ?
C10 C5 C6 115.2(3) ?
C10 C5 C4 124.3(3) yes
C6 C5 C4 120.4(3) ?
C7 C6 C5 122.1(3) ?
C7 C6 H6 119.0 ?
C5 C6 H6 119.0 ?
C8 C7 C6 121.6(4) ?
C8 C7 H7 119.2 ?
C6 C7 H7 119.2 ?
C7 C8 C9 117.4(3) ?
C7 C8 C11 120.3(4) ?
C9 C8 C11 122.3(4) ?
C10 C9 C8 120.5(3) ?
C10 C9 H9 119.8 ?
C8 C9 H9 119.8 ?
C5 C10 C9 123.2(3) ?
C5 C10 H10 118.4 ?
C9 C10 H10 118.4 ?
O1 C11 C12 120.0(4) ?
O1 C11 C8 119.0(4) yes
C12 C11 C8 121.0(4) ?
C11 C12 C13 114.6(3) ?
C11 C12 H12A 108.6 ?
C13 C12 H12A 108.6 ?
C11 C12 H12B 108.6 ?
C13 C12 H12B 108.6 ?
H12A C12 H12B 107.6 ?
C14 C13 C12 111.5(3) ?
C14 C13 H13A 109.3 ?
C12 C13 H13A 109.3 ?
C14 C13 H13B 109.3 ?
C12 C13 H13B 109.3 ?
H13A C13 H13B 108.0 ?
N1 C14 C13 115.0(3) ?
N1 C14 H14A 108.5 ?
C13 C14 H14A 108.5 ?
N1 C14 H14B 108.5 ?
C13 C14 H14B 108.5 ?
H14A C14 H14B 107.5 ?
N1 C15 C16 110.8(3) ?
N1 C15 H15A 109.5 ?
C16 C15 H15A 109.5 ?
N1 C15 H15B 109.5 ?
C16 C15 H15B 109.5 ?
H15A C15 H15B 108.1 ?
C17 C16 C15 111.2(3) ?
C17 C16 H16A 109.4 ?
C15 C16 H16A 109.4 ?
C17 C16 H16B 109.4 ?
C15 C16 H16B 109.4 ?
H16A C16 H16B 108.0 ?
O2 C17 C16 109.0(3) ?
O2 C17 C18 112.2(3) ?
C16 C17 C18 109.1(3) ?
O2 C17 H17 108.8 ?
C16 C17 H17 108.8 ?
C18 C17 H17 108.8 ?
C17 C18 C19 111.0(3) ?
C17 C18 H18A 109.4 ?
C19 C18 H18A 109.4 ?
C17 C18 H18B 109.4 ?
C19 C18 H18B 109.4 ?
H18A C18 H18B 108.0 ?
N1 C19 C18 112.2(3) ?
N1 C19 H19A 109.2 ?
C18 C19 H19A 109.2 ?
N1 C19 H19B 109.2 ?
C18 C19 H19B 109.2 ?
H19A C19 H19B 107.9 ?
O2 C20 C27 108.7(3) ?
O2 C20 C21 110.1(3) ?
C27 C20 C21 113.4(3) yes
O2 C20 H20 108.2 ?
C27 C20 H20 108.2 ?
C21 C20 H20 108.2 ?
C26 C21 C22 119.1(4) ?
C26 C21 C20 120.7(4) ?
C22 C21 C20 120.2(4) ?
C21 C22 C23 120.9(5) ?
C21 C22 H22 119.5 ?
C23 C22 H22 119.5 ?
C24 C23 C22 116.6(5) ?
C24 C23 H23 121.7 ?
C22 C23 H23 121.7 ?
C23 C24 C25 125.8(5) ?
C23 C24 H24 117.1 ?
C25 C24 H24 117.1 ?
C24 C25 C26 116.7(5) ?
C24 C25 H25 121.7 ?
C26 C25 H25 121.7 ?
C21 C26 C25 120.9(4) ?
C21 C26 H26 119.5 ?
C25 C26 H26 119.5 ?
C28 C27 C32 118.5(3) ?
C28 C27 C20 120.6(3) ?
C32 C27 C20 120.8(3) ?
C29 C28 C27 120.9(3) ?
C29 C28 H28 119.6 ?
C27 C28 H28 119.6 ?
C30 C29 C28 120.1(4) ?
C30 C29 H29 119.9 ?
C28 C29 H29 119.9 ?
C31 C30 C29 119.8(4) ?
C31 C30 H30 120.1 ?
C29 C30 H30 120.1 ?
C30 C31 C32 120.3(4) ?
C30 C31 H31 119.8 ?
C32 C31 H31 119.8 ?
C27 C32 C31 120.4(3) ?
C27 C32 H32 119.8 ?
C31 C32 H32 119.8 ?
C14 N1 C19 109.6(3) ?
C14 N1 C15 111.1(3) ?
C19 N1 C15 110.3(3) ?
C20 O2 C17 113.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C4 1.524(4) ?
C1 H1A 0.9600 ?
C1 H1B 0.9600 ?
C1 H1C 0.9600 ?
C2 C4 1.538(4) ?
C2 H2A 0.9600 ?
C2 H2B 0.9600 ?
C2 H2C 0.9600 ?
C3 C4 1.525(4) yes
C3 H3A 0.9600 ?
C3 H3B 0.9600 ?
C3 H3C 0.9600 ?
C4 C5 1.512(4) ?
C5 C10 1.371(4) ?
C5 C6 1.391(4) ?
C6 C7 1.377(4) ?
C6 H6 0.9300 ?
C7 C8 1.364(4) ?
C7 H7 0.9300 ?
C8 C9 1.381(4) ?
C8 C11 1.481(5) ?
C9 C10 1.381(4) ?
C9 H9 0.9300 ?
C10 H10 0.9300 ?
C11 O1 1.230(4) yes
C11 C12 1.479(4) ?
C12 C13 1.518(4) ?
C12 H12A 0.9700 ?
C12 H12B 0.9700 ?
C13 C14 1.506(4) ?
C13 H13A 0.9700 ?
C13 H13B 0.9700 ?
C14 N1 1.457(4) ?
C14 H14A 0.9700 ?
C14 H14B 0.9700 ?
C15 N1 1.465(4) yes
C15 C16 1.523(4) ?
C15 H15A 0.9700 ?
C15 H15B 0.9700 ?
C16 C17 1.500(4) ?
C16 H16A 0.9700 ?
C16 H16B 0.9700 ?
C17 O2 1.434(3) ?
C17 C18 1.505(4) ?
C17 H17 0.9800 ?
C18 C19 1.509(4) ?
C18 H18A 0.9700 ?
C18 H18B 0.9700 ?
C19 N1 1.458(4) ?
C19 H19A 0.9700 ?
C19 H19B 0.9700 ?
C20 O2 1.426(3) yes
C20 C27 1.510(4) ?
C20 C21 1.512(4) ?
C20 H20 0.9800 ?
C21 C26 1.368(4) ?
C21 C22 1.370(5) ?
C22 C23 1.412(5) ?
C22 H22 0.9300 ?
C23 C24 1.336(5) ?
C23 H23 0.9300 ?
C24 C25 1.343(5) ?
C24 H24 0.9300 ?
C25 C26 1.409(5) ?
C25 H25 0.9300 ?
C26 H26 0.9300 ?
C27 C28 1.377(4) ?
C27 C32 1.382(4) ?
C28 C29 1.376(4) ?
C28 H28 0.9300 ?
C29 C30 1.369(4) ?
C29 H29 0.9300 ?
C30 C31 1.365(4) ?
C30 H30 0.9300 ?
C31 C32 1.382(4) ?
C31 H31 0.9300 ?
C32 H32 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
C31 H31 N1 3_656 0.93 2.59 3.522(4) 175
C20 H20 O1 2_655 0.98 2.54 3.507(5) 169
C32 H32 O2 . 0.93 2.38 2.724(4) 101
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
C1 C4 C5 C10 -100.8(4) ?
C3 C4 C5 C10 137.6(3) ?
C2 C4 C5 C10 19.1(5) ?
C1 C4 C5 C6 77.3(4) ?
C3 C4 C5 C6 -44.4(4) ?
C2 C4 C5 C6 -162.9(3) yes
C10 C5 C6 C7 1.8(5) ?
C4 C5 C6 C7 -176.4(3) ?
C5 C6 C7 C8 -2.1(6) ?
C6 C7 C8 C9 1.1(5) ?
C6 C7 C8 C11 -179.9(3) ?
C7 C8 C9 C10 0.0(5) ?
C11 C8 C9 C10 -179.0(3) ?
C6 C5 C10 C9 -0.7(5) ?
C4 C5 C10 C9 177.4(3) ?
C8 C9 C10 C5 -0.1(5) ?
C7 C8 C11 O1 -3.1(6) ?
C9 C8 C11 O1 175.9(4) ?
C7 C8 C11 C12 178.2(3) ?
C9 C8 C11 C12 -2.9(5) ?
O1 C11 C12 C13 7.4(5) ?
C8 C11 C12 C13 -173.8(3) ?
C11 C12 C13 C14 173.8(3) ?
C12 C13 C14 N1 -169.9(3) ?
N1 C15 C16 C17 57.7(4) ?
C15 C16 C17 O2 -178.3(3) ?
C15 C16 C17 C18 -55.5(4) ?
O2 C17 C18 C19 175.6(3) ?
C16 C17 C18 C19 54.7(4) ?
C17 C18 C19 N1 -56.9(4) ?
O2 C20 C21 C26 -126.6(3) ?
C27 C20 C21 C26 111.3(4) ?
O2 C20 C21 C22 53.2(4) ?
C27 C20 C21 C22 -68.8(4) ?
C26 C21 C22 C23 -0.3(6) ?
C20 C21 C22 C23 179.8(4) ?
C21 C22 C23 C24 0.3(7) ?
C22 C23 C24 C25 -0.4(8) ?
C23 C24 C25 C26 0.6(8) ?
C22 C21 C26 C25 0.5(5) ?
C20 C21 C26 C25 -179.7(3) ?
C24 C25 C26 C21 -0.6(6) ?
O2 C20 C27 C28 -162.0(3) ?
C21 C20 C27 C28 -39.2(4) ?
O2 C20 C27 C32 22.1(4) ?
C21 C20 C27 C32 144.9(3) yes
C32 C27 C28 C29 0.2(5) ?
C20 C27 C28 C29 -175.9(3) ?
C27 C28 C29 C30 -0.5(5) ?
C28 C29 C30 C31 0.6(5) ?
C29 C30 C31 C32 -0.3(5) ?
C28 C27 C32 C31 0.1(5) ?
C20 C27 C32 C31 176.1(3) ?
C30 C31 C32 C27 0.0(5) ?
C13 C14 N1 C19 172.2(3) ?
C13 C14 N1 C15 -65.6(4) yes
C18 C19 N1 C14 -179.6(3) ?
C18 C19 N1 C15 57.8(3) ?
C16 C15 N1 C14 -179.4(3) ?
C16 C15 N1 C19 -57.6(3) ?
C27 C20 O2 C17 -156.6(3) ?
C21 C20 O2 C17 78.6(3) ?
C16 C17 O2 C20 -152.4(3) yes
C18 C17 O2 C20 86.7(3) ?
loop_
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_cod_related_entry_code
1 ChemSpider 3079
