#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/37/4023750.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_4023750
loop_
_publ_author_name
'Carmen Romero'
'Diego Peña'
'Dolores Pérez'
'Enrique Guitián'
_publ_section_title
;
 Palladium-Catalyzed [2 + 2 + 2] Cycloadditions of
 3,4-Didehydrophenanthrene and 1,2-Didehydrotriphenylene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7996
_journal_page_last               8000
_journal_paper_doi               10.1021/jo8013947
_journal_volume                  73
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H22 O4'
_chemical_formula_structural     'C34 H22 O4'
_chemical_formula_sum            'C34 H22 O4'
_chemical_formula_weight         494.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-06-05T14:01:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2008-05-22 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 92.398(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5259(8)
_cell_length_b                   8.8322(5)
_cell_length_c                   18.6777(12)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.43
_cell_measurement_theta_min      21.3
_cell_measurement_wavelength     1.54184
_cell_volume                     2394.2(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.24944E-1
_diffrn_orient_matrix_UB_12      -0.96761E-1
_diffrn_orient_matrix_UB_13      -0.20554E-1
_diffrn_orient_matrix_UB_21      0.6811E-2
_diffrn_orient_matrix_UB_22      -0.48537E-1
_diffrn_orient_matrix_UB_23      0.48229E-1
_diffrn_orient_matrix_UB_31      -0.63908E-1
_diffrn_orient_matrix_UB_32      0.32806E-1
_diffrn_orient_matrix_UB_33      0.10776E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4967
_diffrn_reflns_theta_full        75.91
_diffrn_reflns_theta_max         75.91
_diffrn_reflns_theta_min         3.78
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 176
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.6898
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   7
        Theta correction was applied.
        Weighted transmission curves were used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.210
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4\^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         4787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;  
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0817P)\^2\^+0.4765P] 
 where P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                3600
_reflns_number_total             4787
_reflns_threshold_expression     I>2u(I)
_cod_data_source_file            jo8013947_si_001.cif
_cod_data_source_block           2000gt01
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4023750
_diffrn_standards_decay_corr_max 1.062
_diffrn_standards_decay_corr_min 0.964
_exptl_absorpt_correction_t_ave  0.9055
_exptl_absorpt_factor_mur        0.057
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 0.49317(16) 0.2978(3) 0.53229(14) 0.0448(6) Uani 1 1 d . . .
C2 C 0.57869(18) 0.3740(3) 0.54499(17) 0.0521(7) Uani 1 1 d . . .
H2 H 0.625(2) 0.367(3) 0.5086(15) 0.063 Uiso 1 1 d . . .
C3 C 0.59326(19) 0.4630(3) 0.60304(16) 0.0550(7) Uani 1 1 d . . .
H3 H 0.653(2) 0.518(3) 0.6117(15) 0.066 Uiso 1 1 d . . .
C4 C 0.52862(17) 0.4689(3) 0.65746(15) 0.0493(6) Uani 1 1 d . . .
C5 C 0.5490(2) 0.5550(4) 0.72103(18) 0.0631(8) Uani 1 1 d . . .
H5 H 0.606(2) 0.611(4) 0.7241(17) 0.076 Uiso 1 1 d . . .
C6 C 0.4920(2) 0.5561(4) 0.77541(18) 0.0632(8) Uani 1 1 d . . .
H6 H 0.506(2) 0.619(4) 0.8189(18) 0.076 Uiso 1 1 d . . .
C7 C 0.41294(19) 0.4608(3) 0.77418(14) 0.0511(6) Uani 1 1 d . . .
C8 C 0.3586(2) 0.4475(4) 0.83475(16) 0.0626(8) Uani 1 1 d . . .
H8 H 0.373(2) 0.505(4) 0.8751(17) 0.075 Uiso 1 1 d . . .
C9 C 0.2895(2) 0.3442(4) 0.83681(16) 0.0640(8) Uani 1 1 d . . .
H9 H 0.252(2) 0.331(4) 0.8839(18) 0.077 Uiso 1 1 d . . .
C10 C 0.2724(2) 0.2472(4) 0.77859(15) 0.0608(8) Uani 1 1 d . . .
H10 H 0.223(2) 0.170(4) 0.7807(16) 0.073 Uiso 1 1 d . . .
C11 C 0.32243(19) 0.2604(3) 0.71841(14) 0.0502(6) Uani 1 1 d . . .
H11 H 0.3095(19) 0.189(3) 0.6804(15) 0.06 Uiso 1 1 d . . .
C12 C 0.39118(17) 0.3713(3) 0.71252(13) 0.0436(6) Uani 1 1 d . . .
C13 C 0.44565(16) 0.3876(3) 0.64946(13) 0.0425(6) Uani 1 1 d . . .
C14 C 0.42254(16) 0.3188(3) 0.58106(13) 0.0396(5) Uani 1 1 d . . .
C15 C 0.32946(15) 0.2903(3) 0.55390(12) 0.0380(5) Uani 1 1 d . . .
C16 C 0.25631(16) 0.3936(3) 0.58052(12) 0.0420(5) Uani 1 1 d . . .
O17 O 0.26349(14) 0.5288(2) 0.57925(12) 0.0660(6) Uani 1 1 d . . .
O18 O 0.18319(13) 0.3242(2) 0.60488(12) 0.0681(6) Uani 1 1 d . . .
C19 C 0.1112(2) 0.4204(5) 0.6299(2) 0.1007(14) Uani 1 1 d . . .
H19A H 0.1374 0.4948 0.6622 0.151 Uiso 1 1 calc R . .
H19B H 0.0674 0.3602 0.6544 0.151 Uiso 1 1 calc R . .
H19C H 0.0808 0.4702 0.5898 0.151 Uiso 1 1 calc R . .
C21 C 0.47639(17) 0.2051(3) 0.46963(14) 0.0460(6) Uani 1 1 d . . .
C22 C 0.5468(2) 0.1807(4) 0.42006(17) 0.0608(8) Uani 1 1 d . . .
H22 H 0.612(2) 0.229(4) 0.4301(16) 0.073 Uiso 1 1 d . . .
C23 C 0.5297(2) 0.0997(4) 0.36036(17) 0.0664(9) Uani 1 1 d . . .
H23 H 0.582(2) 0.081(4) 0.3217(17) 0.08 Uiso 1 1 d . . .
C24 C 0.4454(2) 0.0222(3) 0.34719(15) 0.0585(8) Uani 1 1 d . . .
C25 C 0.4305(3) -0.0659(4) 0.28435(17) 0.0733(10) Uani 1 1 d . . .
H25 H 0.482(2) -0.069(4) 0.2482(19) 0.088 Uiso 1 1 d . . .
C26 C 0.3539(3) -0.1477(4) 0.27355(17) 0.0746(11) Uani 1 1 d . . .
H26 H 0.342(2) -0.205(4) 0.232(2) 0.089 Uiso 1 1 d . . .
C27 C 0.2885(2) -0.1620(3) 0.32859(16) 0.0633(8) Uani 1 1 d . . .
C28 C 0.2193(3) -0.2720(4) 0.3240(2) 0.0779(11) Uani 1 1 d . . .
H28 H 0.216(2) -0.332(4) 0.279(2) 0.094 Uiso 1 1 d . . .
C29 C 0.1658(3) -0.3040(4) 0.3792(3) 0.0818(12) Uani 1 1 d . . .
H29 H 0.119(3) -0.377(5) 0.383(2) 0.098 Uiso 1 1 d . . .
C30 C 0.1804(2) -0.2247(4) 0.4454(2) 0.0711(9) Uani 1 1 d . . .
H30 H 0.144(2) -0.253(4) 0.4892(18) 0.085 Uiso 1 1 d . . .
C31 C 0.2460(2) -0.1141(3) 0.45064(17) 0.0571(7) Uani 1 1 d . . .
H31 H 0.256(2) -0.066(3) 0.4952(17) 0.069 Uiso 1 1 d . . .
C32 C 0.3006(2) -0.0755(3) 0.39226(14) 0.0525(7) Uani 1 1 d . . .
C33 C 0.37612(19) 0.0321(3) 0.39807(13) 0.0490(6) Uani 1 1 d . . .
C34 C 0.38873(18) 0.1415(3) 0.45500(12) 0.0432(6) Uani 1 1 d . . .
C35 C 0.31260(16) 0.2056(3) 0.49305(12) 0.0401(5) Uani 1 1 d . . .
C36 C 0.22246(18) 0.2207(3) 0.45106(14) 0.0473(6) Uani 1 1 d . . .
O37 O 0.21776(15) 0.2759(3) 0.39282(11) 0.0789(7) Uani 1 1 d . . .
O38 O 0.14937(13) 0.1681(3) 0.48323(11) 0.0705(7) Uani 1 1 d . . .
C39 C 0.0626(2) 0.1820(6) 0.4424(2) 0.1110(16) Uani 1 1 d . . .
H39A H 0.0513 0.2866 0.4312 0.167 Uiso 1 1 calc R . .
H39B H 0.0136 0.1438 0.4703 0.167 Uiso 1 1 calc R . .
H39C H 0.0655 0.1248 0.3989 0.167 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-5 -2 5
5 -3 -1
-6 0 -14
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
C14 C1 C2 118.9(3) . . ?
C14 C1 C21 119.7(2) . . ?
C2 C1 C21 121.4(2) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 120.4(18) . . ?
C1 C2 H2 118.4(18) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 121.0(16) . . ?
C4 C3 H3 117.7(16) . . ?
C13 C4 C3 119.8(3) . . ?
C13 C4 C5 120.4(3) . . ?
C3 C4 C5 119.8(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 120.6(19) . . ?
C4 C5 H5 117.9(19) . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 120.9(18) . . ?
C7 C6 H6 118.4(18) . . ?
C8 C7 C12 119.4(3) . . ?
C8 C7 C6 121.0(3) . . ?
C12 C7 C6 119.6(3) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119(2) . . ?
C7 C8 H8 119(2) . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.3(17) . . ?
C10 C9 H9 119.7(18) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 120.0(18) . . ?
C9 C10 H10 119.8(18) . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H11 117.2(17) . . ?
C12 C11 H11 121.0(17) . . ?
C11 C12 C7 117.3(2) . . ?
C11 C12 C13 123.0(2) . . ?
C7 C12 C13 119.5(2) . . ?
C4 C13 C14 118.4(2) . . ?
C4 C13 C12 117.2(2) . . ?
C14 C13 C12 124.2(2) . . ?
C1 C14 C13 118.6(2) . . ?
C1 C14 C15 116.4(2) . . ?
C13 C14 C15 124.3(2) . . ?
C35 C15 C14 121.1(2) . . ?
C35 C15 C16 120.1(2) . . ?
C14 C15 C16 116.2(2) . . ?
O17 C16 O18 122.7(2) . . ?
O17 C16 C15 122.4(2) . . ?
O18 C16 C15 115.0(2) . . ?
C16 O18 C19 116.3(3) . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C34 C21 C22 118.8(3) . . ?
C34 C21 C1 120.3(2) . . ?
C22 C21 C1 120.8(3) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.9(17) . . ?
C21 C22 H22 119.4(17) . . ?
C22 C23 C24 122.1(3) . . ?
C22 C23 H23 121.7(17) . . ?
C24 C23 H23 115.9(17) . . ?
C33 C24 C23 119.2(3) . . ?
C33 C24 C25 120.2(3) . . ?
C23 C24 C25 120.6(3) . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 121(2) . . ?
C24 C25 H25 118(2) . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 123(2) . . ?
C27 C26 H26 116(2) . . ?
C28 C27 C32 119.3(3) . . ?
C28 C27 C26 120.9(3) . . ?
C32 C27 C26 119.4(3) . . ?
C29 C28 C27 122.3(4) . . ?
C29 C28 H28 122(2) . . ?
C27 C28 H28 116(2) . . ?
C28 C29 C30 119.4(4) . . ?
C28 C29 H29 130(2) . . ?
C30 C29 H29 111(2) . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30 120(2) . . ?
C29 C30 H30 121(2) . . ?
C30 C31 C32 121.9(3) . . ?
C30 C31 H31 118.1(19) . . ?
C32 C31 H31 119.9(19) . . ?
C31 C32 C27 117.5(3) . . ?
C31 C32 C33 123.1(2) . . ?
C27 C32 C33 118.8(3) . . ?
C24 C33 C34 117.7(3) . . ?
C24 C33 C32 117.7(3) . . ?
C34 C33 C32 124.4(2) . . ?
C21 C34 C33 119.7(2) . . ?
C21 C34 C35 116.8(2) . . ?
C33 C34 C35 123.0(2) . . ?
C15 C35 C34 120.2(2) . . ?
C15 C35 C36 120.3(2) . . ?
C34 C35 C36 116.3(2) . . ?
O37 C36 O38 122.7(3) . . ?
O37 C36 C35 121.9(2) . . ?
O38 C36 C35 115.4(2) . . ?
C36 O38 C39 115.3(3) . . ?
O38 C39 H39A 109.5 . . ?
O38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 C14 1.412(3) . ?
C1 C2 1.424(4) . ?
C1 C21 1.441(4) . ?
C2 C3 1.349(4) . ?
C2 H2 0.98(3) . ?
C3 C4 1.413(4) . ?
C3 H3 1.01(3) . ?
C4 C13 1.406(3) . ?
C4 C5 1.430(4) . ?
C5 C6 1.336(4) . ?
C5 H5 0.97(3) . ?
C6 C7 1.423(4) . ?
C6 H6 1.00(3) . ?
C7 C8 1.411(4) . ?
C7 C12 1.422(3) . ?
C8 C9 1.358(4) . ?
C8 H8 0.92(3) . ?
C9 C10 1.399(4) . ?
C9 H9 1.06(3) . ?
C10 C11 1.369(4) . ?
C10 H10 1.00(3) . ?
C11 C12 1.406(4) . ?
C11 H11 0.96(3) . ?
C12 C13 1.453(3) . ?
C13 C14 1.442(3) . ?
C14 C15 1.446(3) . ?
C15 C35 1.374(3) . ?
C15 C16 1.501(3) . ?
C16 O17 1.199(3) . ?
C16 O18 1.323(3) . ?
O18 C19 1.440(4) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C21 C34 1.408(4) . ?
C21 C22 1.424(4) . ?
C22 C23 1.339(5) . ?
C22 H22 1.05(3) . ?
C23 C24 1.416(5) . ?
C23 H23 1.08(3) . ?
C24 C33 1.415(4) . ?
C24 C25 1.417(4) . ?
C25 C26 1.336(5) . ?
C25 H25 1.03(3) . ?
C26 C27 1.434(5) . ?
C26 H26 0.94(4) . ?
C27 C28 1.398(5) . ?
C27 C32 1.418(4) . ?
C28 C29 1.348(6) . ?
C28 H28 0.99(4) . ?
C29 C30 1.429(5) . ?
C29 H29 0.94(4) . ?
C30 C31 1.365(4) . ?
C30 H30 1.02(3) . ?
C31 C32 1.417(4) . ?
C31 H31 0.94(3) . ?
C32 C33 1.452(4) . ?
C33 C34 1.443(4) . ?
C34 C35 1.454(3) . ?
C35 C36 1.504(3) . ?
C36 O37 1.191(3) . ?
C36 O38 1.326(3) . ?
O38 C39 1.450(4) . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
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
C14 C1 C2 C3 1.1(4) . . . . ?
C21 C1 C2 C3 178.7(2) . . . . ?
C1 C2 C3 C4 7.8(4) . . . . ?
C2 C3 C4 C13 -3.5(4) . . . . ?
C2 C3 C4 C5 175.2(3) . . . . ?
C13 C4 C5 C6 2.6(4) . . . . ?
C3 C4 C5 C6 -176.0(3) . . . . ?
C4 C5 C6 C7 5.4(5) . . . . ?
C5 C6 C7 C8 172.3(3) . . . . ?
C5 C6 C7 C12 -4.1(4) . . . . ?
C12 C7 C8 C9 4.1(4) . . . . ?
C6 C7 C8 C9 -172.4(3) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C8 C9 C10 C11 -2.8(5) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C11 C12 C7 5.7(4) . . . . ?
C10 C11 C12 C13 179.7(3) . . . . ?
C8 C7 C12 C11 -7.3(4) . . . . ?
C6 C7 C12 C11 169.3(3) . . . . ?
C8 C7 C12 C13 178.5(2) . . . . ?
C6 C7 C12 C13 -5.0(4) . . . . ?
C3 C4 C13 C14 -9.4(4) . . . . ?
C5 C4 C13 C14 172.0(2) . . . . ?
C3 C4 C13 C12 167.2(2) . . . . ?
C5 C4 C13 C12 -11.4(4) . . . . ?
C11 C12 C13 C4 -161.4(2) . . . . ?
C7 C12 C13 C4 12.5(3) . . . . ?
C11 C12 C13 C14 15.0(4) . . . . ?
C7 C12 C13 C14 -171.2(2) . . . . ?
C2 C1 C14 C13 -13.8(3) . . . . ?
C21 C1 C14 C13 168.6(2) . . . . ?
C2 C1 C14 C15 157.1(2) . . . . ?
C21 C1 C14 C15 -20.6(3) . . . . ?
C4 C13 C14 C1 17.8(3) . . . . ?
C12 C13 C14 C1 -158.5(2) . . . . ?
C4 C13 C14 C15 -152.3(2) . . . . ?
C12 C13 C14 C15 31.4(4) . . . . ?
C1 C14 C15 C35 18.9(3) . . . . ?
C13 C14 C15 C35 -170.8(2) . . . . ?
C1 C14 C15 C16 -142.8(2) . . . . ?
C13 C14 C15 C16 27.5(3) . . . . ?
C35 C15 C16 O17 -111.7(3) . . . . ?
C14 C15 C16 O17 50.3(3) . . . . ?
C35 C15 C16 O18 67.8(3) . . . . ?
C14 C15 C16 O18 -130.3(2) . . . . ?
O17 C16 O18 C19 0.3(4) . . . . ?
C15 C16 O18 C19 -179.2(3) . . . . ?
C14 C1 C21 C34 3.1(4) . . . . ?
C2 C1 C21 C34 -174.5(2) . . . . ?
C14 C1 C21 C22 -179.2(2) . . . . ?
C2 C1 C21 C22 3.2(4) . . . . ?
C34 C21 C22 C23 0.5(4) . . . . ?
C1 C21 C22 C23 -177.2(3) . . . . ?
C21 C22 C23 C24 -6.7(5) . . . . ?
C22 C23 C24 C33 1.0(5) . . . . ?
C22 C23 C24 C25 -178.3(3) . . . . ?
C33 C24 C25 C26 -3.8(5) . . . . ?
C23 C24 C25 C26 175.4(3) . . . . ?
C24 C25 C26 C27 -6.7(5) . . . . ?
C25 C26 C27 C28 -166.0(3) . . . . ?
C25 C26 C27 C32 6.7(5) . . . . ?
C32 C27 C28 C29 -3.0(5) . . . . ?
C26 C27 C28 C29 169.7(3) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C28 C29 C30 C31 2.4(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 C27 -3.5(4) . . . . ?
C30 C31 C32 C33 -174.4(3) . . . . ?
C28 C27 C32 C31 5.0(4) . . . . ?
C26 C27 C32 C31 -167.8(3) . . . . ?
C28 C27 C32 C33 176.4(3) . . . . ?
C26 C27 C32 C33 3.6(4) . . . . ?
C23 C24 C33 C34 10.4(4) . . . . ?
C25 C24 C33 C34 -170.4(3) . . . . ?
C23 C24 C33 C32 -165.5(3) . . . . ?
C25 C24 C33 C32 13.8(4) . . . . ?
C31 C32 C33 C24 157.4(3) . . . . ?
C27 C32 C33 C24 -13.5(4) . . . . ?
C31 C32 C33 C34 -18.2(4) . . . . ?
C27 C32 C33 C34 171.0(2) . . . . ?
C22 C21 C34 C33 11.0(4) . . . . ?
C1 C21 C34 C33 -171.2(2) . . . . ?
C22 C21 C34 C35 -161.3(2) . . . . ?
C1 C21 C34 C35 16.4(3) . . . . ?
C24 C33 C34 C21 -16.3(4) . . . . ?
C32 C33 C34 C21 159.2(2) . . . . ?
C24 C33 C34 C35 155.5(2) . . . . ?
C32 C33 C34 C35 -28.9(4) . . . . ?
C14 C15 C35 C34 0.6(3) . . . . ?
C16 C15 C35 C34 161.6(2) . . . . ?
C14 C15 C35 C36 -158.5(2) . . . . ?
C16 C15 C35 C36 2.6(3) . . . . ?
C21 C34 C35 C15 -18.3(3) . . . . ?
C33 C34 C35 C15 169.6(2) . . . . ?
C21 C34 C35 C36 141.6(2) . . . . ?
C33 C34 C35 C36 -30.5(3) . . . . ?
C15 C35 C36 O37 111.4(3) . . . . ?
C34 C35 C36 O37 -48.4(4) . . . . ?
C15 C35 C36 O38 -68.8(3) . . . . ?
C34 C35 C36 O38 131.4(2) . . . . ?
O37 C36 O38 C39 0.1(4) . . . . ?
C35 C36 O38 C39 -179.6(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658765
