#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/58/4025884.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_4025884
loop_
_publ_author_name
'Runa Pal'
'Ronald J. Clark'
'Mariappan Manoharan'
'Igor V. Alabugin'
_publ_section_title
;
 Fast Oxy-Cope Rearrangements of Bis-alkynes: Competition with Central C-C
 Bond Fragmentation and Incorporation in Tunable Cascades Diverging from a
 Common Bis-allenic Intermediate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8689
_journal_page_last               8692
_journal_paper_doi               10.1021/jo101838a
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C32 H26 O2'
_chemical_formula_sum            'C32 H26 O2'
_chemical_formula_weight         442.53
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.216(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.704(6)
_cell_length_b                   5.9160(8)
_cell_length_c                   24.266(3)
_cell_measurement_reflns_used    4596
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      21.66
_cell_measurement_theta_min      3.42
_cell_volume                     5128.8(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13906
_diffrn_reflns_theta_full        21.66
_diffrn_reflns_theta_max         21.66
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9909
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0439
_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)+(0.0689P)²+0.1410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                2317
_reflns_number_total             3000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101838a_si_003.cif
_cod_data_source_block           igor81
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5128.7(12)
_cod_original_sg_symbol_Hall     -C2yc
_cod_database_code               4025884
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_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 0.30121(7) -0.2480(4) 0.09740(13) 0.0339(7) Uani 1 1 d . . .
H1A H 0.3036 -0.2099 0.0605 0.051 Uiso 1 1 calc R . .
H1B H 0.3044 -0.4113 0.1054 0.051 Uiso 1 1 calc R . .
H1C H 0.3205 -0.1676 0.1370 0.051 Uiso 1 1 calc R . .
C2 C 0.26310(6) -0.1793(4) 0.08101(11) 0.0242(6) Uani 1 1 d . . .
C3 C 0.24109(6) -0.3258(4) 0.09036(11) 0.0259(6) Uani 1 1 d . . .
H3 H 0.2499 -0.4747 0.1058 0.031 Uiso 1 1 calc R . .
C4 C 0.20667(7) -0.2611(4) 0.07788(11) 0.0259(6) Uani 1 1 d . . .
H4 H 0.1924 -0.3651 0.0853 0.031 Uiso 1 1 calc R . .
C5 C 0.19272(6) -0.0451(4) 0.05457(11) 0.0228(6) Uani 1 1 d . . .
C6 C 0.21415(6) 0.1012(4) 0.04263(11) 0.0243(6) Uani 1 1 d . . .
H6 H 0.2048 0.2470 0.0248 0.029 Uiso 1 1 calc R . .
C7 C 0.24880(6) 0.0354(4) 0.05660(12) 0.0262(6) Uani 1 1 d . . .
H7 H 0.2632 0.1389 0.0494 0.031 Uiso 1 1 calc R . .
C8 C 0.10996(9) -0.0225(5) -0.26584(13) 0.0486(8) Uani 1 1 d . . .
H8A H 0.0891 0.0645 -0.3013 0.073 Uiso 1 1 calc R . .
H8B H 0.1049 -0.1844 -0.2750 0.073 Uiso 1 1 calc R . .
H8C H 0.1331 0.0167 -0.2631 0.073 Uiso 1 1 calc R . .
C9 C 0.11425(7) 0.0326(4) -0.20105(12) 0.0312(7) Uani 1 1 d . . .
C10 C 0.10574(7) -0.1253(4) -0.16884(12) 0.0295(7) Uani 1 1 d . . .
H10 H 0.0960 -0.2685 -0.1887 0.035 Uiso 1 1 calc R . .
C11 C 0.11120(7) -0.0775(4) -0.10822(12) 0.0281(6) Uani 1 1 d . . .
H11 H 0.1055 -0.1890 -0.0867 0.034 Uiso 1 1 calc R . .
C12 C 0.12478(6) 0.1310(4) -0.07865(11) 0.0225(6) Uani 1 1 d . . .
C13 C 0.13291(7) 0.2886(4) -0.11131(12) 0.0296(7) Uani 1 1 d . . .
H13 H 0.1423 0.4329 -0.0920 0.036 Uiso 1 1 calc R . .
C14 C 0.12762(7) 0.2395(4) -0.17150(13) 0.0343(7) Uani 1 1 d . . .
H14 H 0.1333 0.3509 -0.1929 0.041 Uiso 1 1 calc R . .
C15 C 0.19709(7) -0.0845(5) 0.19752(13) 0.0341(7) Uani 1 1 d . . .
H15 H 0.2079 0.0532 0.1955 0.041 Uiso 1 1 calc R . .
C16 C 0.21575(8) -0.2145(5) 0.25397(14) 0.0461(8) Uani 1 1 d . . .
H16 H 0.2393 -0.1661 0.2906 0.055 Uiso 1 1 calc R . .
C17 C 0.20032(10) -0.4135(6) 0.25717(16) 0.0525(9) Uani 1 1 d . . .
H17 H 0.2134 -0.5038 0.2958 0.063 Uiso 1 1 calc R . .
C18 C 0.16614(9) -0.4827(5) 0.20481(16) 0.0470(8) Uani 1 1 d . . .
H18 H 0.1554 -0.6200 0.2073 0.056 Uiso 1 1 calc R . .
C19 C 0.14735(8) -0.3520(4) 0.14854(13) 0.0356(7) Uani 1 1 d . . .
H19 H 0.1235 -0.3992 0.1126 0.043 Uiso 1 1 calc R . .
C20 C 0.16276(7) -0.1535(4) 0.14384(12) 0.0259(6) Uani 1 1 d . . .
C21 C 0.01447(8) 0.2358(5) -0.05270(14) 0.0473(8) Uani 1 1 d . . .
H21 H 0.0268 0.0961 -0.0342 0.057 Uiso 1 1 calc R . .
C22 C -0.02377(9) 0.2582(7) -0.07760(16) 0.0646(10) Uani 1 1 d . . .
H22 H -0.0372 0.1351 -0.0751 0.078 Uiso 1 1 calc R . .
C23 C -0.04141(10) 0.4559(8) -0.1052(2) 0.0866(13) Uani 1 1 d . . .
H23 H -0.0674 0.4710 -0.1231 0.104 Uiso 1 1 calc R . .
C24 C -0.02194(11) 0.6313(7) -0.1073(3) 0.140(2) Uani 1 1 d . . .
H24 H -0.0344 0.7705 -0.1260 0.169 Uiso 1 1 calc R . .
C25 C 0.01520(9) 0.6132(6) -0.0831(2) 0.0953(16) Uani 1 1 d . . .
H25 H 0.0283 0.7386 -0.0856 0.114 Uiso 1 1 calc R . .
C26 C 0.03400(7) 0.4137(4) -0.05501(13) 0.0366(7) Uani 1 1 d . . .
C27 C 0.07433(7) 0.4061(4) -0.02804(12) 0.0278(6) Uani 1 1 d . . .
C28 C 0.09448(6) 0.1819(4) -0.01264(12) 0.0241(6) Uani 1 1 d . . .
H28 H 0.0769 0.0718 -0.0472 0.029 Uiso 1 1 calc R . .
C29 C 0.13048(6) 0.1876(4) -0.01302(11) 0.0228(6) Uani 1 1 d . . .
H29 H 0.1411 0.3438 -0.0007 0.027 Uiso 1 1 calc R . .
C30 C 0.15676(6) 0.0298(4) 0.04361(12) 0.0222(6) Uani 1 1 d . . .
C31 C 0.14367(6) -0.0225(4) 0.08157(12) 0.0241(6) Uani 1 1 d . . .
C32 C 0.10682(7) 0.0810(4) 0.05419(12) 0.0256(6) Uani 1 1 d . . .
O1 O 0.09215(5) 0.5813(3) -0.01719(9) 0.0365(5) Uani 1 1 d . . .
O2 O 0.08906(5) 0.0868(3) 0.07994(9) 0.0380(5) Uani 1 1 d . . .
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'
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 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 117.5(2) . . ?
C3 C2 C1 121.3(2) . . ?
C7 C2 C1 121.2(2) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.0(2) . . ?
C4 C5 C30 121.3(2) . . ?
C6 C5 C30 120.7(2) . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 121.5(2) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.9(2) . . ?
C14 C9 C8 120.8(2) . . ?
C10 C9 C8 121.3(2) . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 117.9(2) . . ?
C11 C12 C29 121.6(2) . . ?
C13 C12 C29 120.5(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C9 C14 C13 121.3(2) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C20 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C20 C15 H15 119.8 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 118.7(2) . . ?
C19 C20 C31 120.5(2) . . ?
C15 C20 C31 120.8(2) . . ?
C26 C21 C22 120.2(3) . . ?
C26 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.3(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 118.5(3) . . ?
C21 C26 C27 123.5(2) . . ?
C25 C26 C27 118.0(3) . . ?
O1 C27 C26 120.5(2) . . ?
O1 C27 C28 119.1(2) . . ?
C26 C27 C28 120.4(2) . . ?
C27 C28 C32 115.1(2) . . ?
C27 C28 C29 114.40(19) . . ?
C32 C28 C29 104.47(19) . . ?
C27 C28 H28 107.5 . . ?
C32 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C12 C29 C30 115.32(19) . . ?
C12 C29 C28 114.57(19) . . ?
C30 C29 C28 103.00(18) . . ?
C12 C29 H29 107.8 . . ?
C30 C29 H29 107.8 . . ?
C28 C29 H29 107.8 . . ?
C31 C30 C5 126.0(2) . . ?
C31 C30 C29 112.3(2) . . ?
C5 C30 C29 121.7(2) . . ?
C30 C31 C32 109.8(2) . . ?
C30 C31 C20 127.8(2) . . ?
C32 C31 C20 122.3(2) . . ?
O2 C32 C31 126.5(2) . . ?
O2 C32 C28 125.7(2) . . ?
C31 C32 C28 107.8(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 1.504(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.386(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(3) . ?
C5 C30 1.476(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.515(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.375(4) . ?
C9 C10 1.388(3) . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 C29 1.511(3) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 C20 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C31 1.483(3) . ?
C21 C26 1.363(4) . ?
C21 C22 1.403(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.353(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.348(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.361(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.470(4) . ?
C27 O1 1.226(3) . ?
C27 C28 1.512(3) . ?
C28 C32 1.526(3) . ?
C28 C29 1.543(3) . ?
C28 H28 1.0000 . ?
C29 C30 1.526(3) . ?
C29 H29 1.0000 . ?
C30 C31 1.350(3) . ?
C31 C32 1.465(3) . ?
C32 O2 1.219(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
C7 C2 C3 C4 -1.8(3) . . . . ?
C1 C2 C3 C4 177.4(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C3 C4 C5 C30 -177.4(2) . . . . ?
C4 C5 C6 C7 -3.0(3) . . . . ?
C30 C5 C6 C7 176.2(2) . . . . ?
C5 C6 C7 C2 1.9(4) . . . . ?
C3 C2 C7 C6 0.5(3) . . . . ?
C1 C2 C7 C6 -178.7(2) . . . . ?
C14 C9 C10 C11 -1.2(4) . . . . ?
C8 C9 C10 C11 177.3(2) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C10 C11 C12 C29 179.2(2) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C29 C12 C13 C14 -179.6(2) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
C8 C9 C14 C13 -177.6(2) . . . . ?
C12 C13 C14 C9 -0.2(4) . . . . ?
C20 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C18 C19 C20 C15 -1.8(4) . . . . ?
C18 C19 C20 C31 175.6(2) . . . . ?
C16 C15 C20 C19 1.3(4) . . . . ?
C16 C15 C20 C31 -176.1(2) . . . . ?
C26 C21 C22 C23 1.4(5) . . . . ?
C21 C22 C23 C24 -1.5(6) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C23 C24 C25 C26 -0.7(9) . . . . ?
C22 C21 C26 C25 -1.0(5) . . . . ?
C22 C21 C26 C27 177.9(3) . . . . ?
C24 C25 C26 C21 0.6(6) . . . . ?
C24 C25 C26 C27 -178.3(4) . . . . ?
C21 C26 C27 O1 -162.6(3) . . . . ?
C25 C26 C27 O1 16.3(4) . . . . ?
C21 C26 C27 C28 16.7(4) . . . . ?
C25 C26 C27 C28 -164.4(3) . . . . ?
O1 C27 C28 C32 96.1(3) . . . . ?
C26 C27 C28 C32 -83.3(3) . . . . ?
O1 C27 C28 C29 -25.0(3) . . . . ?
C26 C27 C28 C29 155.7(2) . . . . ?
C11 C12 C29 C30 57.9(3) . . . . ?
C13 C12 C29 C30 -122.5(2) . . . . ?
C11 C12 C29 C28 -61.5(3) . . . . ?
C13 C12 C29 C28 118.2(2) . . . . ?
C27 C28 C29 C12 -91.4(2) . . . . ?
C32 C28 C29 C12 141.8(2) . . . . ?
C27 C28 C29 C30 142.5(2) . . . . ?
C32 C28 C29 C30 15.8(2) . . . . ?
C4 C5 C30 C31 37.5(3) . . . . ?
C6 C5 C30 C31 -141.6(2) . . . . ?
C4 C5 C30 C29 -144.8(2) . . . . ?
C6 C5 C30 C29 36.1(3) . . . . ?
C12 C29 C30 C31 -137.7(2) . . . . ?
C28 C29 C30 C31 -12.2(3) . . . . ?
C12 C29 C30 C5 44.3(3) . . . . ?
C28 C29 C30 C5 169.8(2) . . . . ?
C5 C30 C31 C32 -179.2(2) . . . . ?
C29 C30 C31 C32 2.9(3) . . . . ?
C5 C30 C31 C20 3.7(4) . . . . ?
C29 C30 C31 C20 -174.2(2) . . . . ?
C19 C20 C31 C30 -119.4(3) . . . . ?
C15 C20 C31 C30 57.9(4) . . . . ?
C19 C20 C31 C32 63.8(3) . . . . ?
C15 C20 C31 C32 -118.8(3) . . . . ?
C30 C31 C32 O2 -171.9(2) . . . . ?
C20 C31 C32 O2 5.4(4) . . . . ?
C30 C31 C32 C28 8.0(3) . . . . ?
C20 C31 C32 C28 -174.8(2) . . . . ?
C27 C28 C32 O2 38.5(3) . . . . ?
C29 C28 C32 O2 164.8(2) . . . . ?
C27 C28 C32 C31 -141.3(2) . . . . ?
C29 C28 C32 C31 -15.0(2) . . . . ?
