#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:17:06 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/82/7158247.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_7158247
loop_
_publ_author_name
'Hoshi, Keita'
'Yasuda, Masashi'
'Nakamura, Takumi'
'Yoshida, Yasushi'
'Ueta, Shoko'
'Minagawa, Keiji'
'Kawamura, Yasuhiko'
'Imada, Yasushi'
'Yagishita, Fumitoshi'
_publ_section_title
;
 Unexpected formation of poly-functionalized fulvenes by the reaction of a
 tetraaryl[5]cumulene with iodine.
;
_journal_issue                   35
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7594
_journal_page_last               7597
_journal_paper_doi               10.1039/d1ob01270c
_journal_volume                  19
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_sum            'C34 H28 O4'
_chemical_formula_weight         500.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-06-10 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.62(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.913(4)
_cell_length_b                   7.442(3)
_cell_length_c                   16.072(5)
_cell_measurement_reflns_used    384
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50.3131
_cell_measurement_theta_min      4.1358
_cell_volume                     1278.5(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEXII Ultra CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_unetI/netI     0.2838
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5392
_diffrn_reflns_theta_full        66.605
_diffrn_reflns_theta_max         66.605
_diffrn_reflns_theta_min         2.807
_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.509
_refine_ls_abs_structure_details
;
Flack x determined using 194 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     493
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.2178
_refine_ls_R_factor_gt           0.1184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+1.1678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.3523
_reflns_number_gt                1420
_reflns_number_total             3532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01270c2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7158245--7158249.cif.'
_cod_database_code               7158247
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C22 0.4739(5) 0.4856(17) 0.8527(2) 0.046(2) Uani d U . DG 1 . .
C C23 0.5890(6) 0.4029(16) 0.8558(4) 0.046(2) Uani d U . G 1 . .
H H23 0.6072 0.3477 0.8064 0.056 Uiso calc U . R 1 . .
C C24 0.6775(5) 0.4011(17) 0.9313(5) 0.049(2) Uani d U . G 1 . .
H H24 0.7561 0.3446 0.9335 0.059 Uiso calc U . R 1 . .
C C25 0.6509(7) 0.4820(18) 1.0036(3) 0.049(2) Uani d U . G 1 . .
C C26 0.5358(8) 0.5646(17) 1.0004(3) 0.049(2) Uani d U . G 1 . .
H H26 0.5176 0.6199 1.0498 0.059 Uiso calc U . R 1 . .
C C27 0.4473(6) 0.5664(16) 0.9250(4) 0.047(2) Uani d U . G 1 . .
H H27 0.3687 0.6229 0.9228 0.056 Uiso calc U . R 1 . .
C C15 0.2440(3) 0.4992(19) 0.7718(5) 0.048(2) Uani d U . DG 1 . .
C C16 0.1931(6) 0.3960(17) 0.8284(4) 0.049(2) Uani d U . G 1 . .
H H16 0.2459 0.3231 0.8692 0.058 Uiso calc U . R 1 . .
C C17 0.0650(6) 0.3994(17) 0.8255(5) 0.051(2) Uani d U . G 1 . .
H H17 0.0302 0.3288 0.8643 0.061 Uiso calc U . R 1 . .
C C18 -0.0123(3) 0.5060(19) 0.7660(6) 0.050(2) Uani d U . G 1 . .
C C19 0.0386(6) 0.6092(17) 0.7093(5) 0.050(2) Uani d U . G 1 . .
H H19 -0.0142 0.6821 0.6686 0.06 Uiso calc U . R 1 . .
C C20 0.1668(6) 0.6058(17) 0.7122(5) 0.050(2) Uani d U . G 1 . .
H H20 0.2015 0.6764 0.6734 0.06 Uiso calc U . R 1 . .
C C2 0.9554(3) 0.4862(16) 0.4158(5) 0.047(2) Uani d U . G 1 . .
C C3 0.8773(6) 0.5781(16) 0.3506(4) 0.046(2) Uani d U . G 1 . .
H H3 0.9116 0.6373 0.3081 0.055 Uiso calc U . R 1 . .
C C4 0.7492(5) 0.5834(17) 0.3476(4) 0.046(2) Uani d U . G 1 . .
H H4 0.6958 0.6462 0.303 0.055 Uiso calc U . R 1 . .
C C5 0.6992(3) 0.497(2) 0.4097(5) 0.046(2) Uani d U . DG 1 . .
C C6 0.7773(6) 0.4049(18) 0.4749(4) 0.046(2) Uani d U . G 1 . .
H H6 0.743 0.3457 0.5174 0.056 Uiso calc U . R 1 . .
C C7 0.9054(5) 0.3996(16) 0.4779(4) 0.046(2) Uani d U . G 1 . .
H H7 0.9588 0.3368 0.5225 0.055 Uiso calc U . R 1 . .
C C8 0.4656(5) 0.5171(17) 0.3307(3) 0.049(2) Uani d U . DG 1 . .
C C9 0.4837(5) 0.4320(16) 0.2571(4) 0.048(2) Uani d U . G 1 . .
H H9 0.5624 0.3793 0.2552 0.058 Uiso calc U . R 1 . .
C C10 0.3868(7) 0.4241(17) 0.1864(4) 0.049(2) Uani d U . G 1 . .
H H10 0.3991 0.366 0.1361 0.059 Uiso calc U . R 1 . .
C C11 0.2717(6) 0.5012(19) 0.1892(4) 0.049(2) Uani d U . G 1 . .
C C12 0.2535(5) 0.5863(17) 0.2628(5) 0.047(2) Uani d U . G 1 . .
H H12 0.1749 0.639 0.2647 0.057 Uiso calc U . R 1 . .
C C13 0.3505(6) 0.5942(16) 0.3335(3) 0.047(2) Uani d U . G 1 . .
H H13 0.3381 0.6524 0.3838 0.056 Uiso calc U . R 1 . .
C C1 1.1662(14) 0.404(3) 0.4821(9) 0.057(4) Uani d U . . 1 . .
H H1A 1.1589 0.4583 0.5365 0.086 Uiso calc U . R 1 . .
H H1B 1.2521 0.4184 0.4736 0.086 Uiso calc U . R 1 . .
H H1C 1.1454 0.2764 0.4823 0.086 Uiso calc U . R 1 . .
C C14 0.1806(17) 0.392(3) 0.0513(10) 0.076(5) Uani d U . . 1 . .
H H14A 0.2552 0.43 0.0307 0.114 Uiso calc U . R 1 . .
H H14B 0.1063 0.4101 0.0064 0.114 Uiso calc U . R 1 . .
H H14C 0.188 0.265 0.0671 0.114 Uiso calc U . R 1 . .
C C21 -0.2227(15) 0.594(3) 0.7035(10) 0.063(4) Uani d U . . 1 . .
H H21A -0.1978 0.72 0.7003 0.095 Uiso calc U . R 1 . .
H H21B -0.3075 0.5884 0.715 0.095 Uiso calc U . R 1 . .
H H21C -0.2211 0.5342 0.6494 0.095 Uiso calc U . R 1 . .
C C28 0.8536(16) 0.413(3) 1.0883(11) 0.075(5) Uani d U . . 1 . .
H H28A 0.8484 0.2839 1.0763 0.113 Uiso calc U . R 1 . .
H H28B 0.9025 0.433 1.1458 0.113 Uiso calc U . R 1 . .
H H28C 0.8942 0.4737 1.047 0.113 Uiso calc U . R 1 . .
C C29 0.3809(2) 0.494(2) 0.7702(2) 0.048(3) Uani d U . D 1 . .
C C30 0.4192(6) 0.499(3) 0.6970(2) 0.048(2) Uani d U . D 1 . .
C C31 0.4546(5) 0.502(3) 0.62644(17) 0.048(2) Uani d U . D 1 . .
C C32 0.4905(5) 0.507(3) 0.55604(17) 0.049(2) Uani d U . D 1 . .
C C33 0.5273(6) 0.508(3) 0.4859(2) 0.049(2) Uani d U . D 1 . .
C C34 0.5624(2) 0.5075(17) 0.4114(2) 0.047(3) Uani d U . D 1 . .
O O1 0.1695(9) 0.497(2) 0.1234(6) 0.060(3) Uani d U . . 1 . .
O O2 -0.1369(9) 0.505(2) 0.7710(6) 0.056(3) Uani d U . . 1 . .
O O3 0.7317(10) 0.483(2) 1.0825(6) 0.063(3) Uani d U . . 1 . .
O O4 1.0798(8) 0.4945(19) 0.4130(5) 0.049(2) Uani d U . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C23 C22 C27 . . 120.0 ?
C23 C22 C29 . . 119.7(6) ?
C27 C22 C29 . . 120.2(6) ?
C22 C23 C24 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C23 C24 C25 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C26 C25 C24 . . 120.0 ?
C26 C25 O3 . . 115.6(8) ?
C24 C25 O3 . . 124.4(8) ?
C27 C26 C25 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C26 C27 C22 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C22 C27 H27 . . 120.0 ?
C16 C15 C20 . . 120.0 ?
C16 C15 C29 . . 121.8(8) ?
C20 C15 C29 . . 118.2(7) ?
C17 C16 C15 . . 120.0 ?
C17 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C18 C17 C16 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
O2 C18 C17 . . 115.2(8) ?
O2 C18 C19 . . 124.8(8) ?
C17 C18 C19 . . 120.0 ?
C20 C19 C18 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C19 C20 C15 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C15 C20 H20 . . 120.0 ?
O4 C2 C3 . . 114.5(7) ?
O4 C2 C7 . . 125.4(7) ?
C3 C2 C7 . . 120.0 ?
C2 C3 C4 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.0 ?
C4 C5 C34 . . 121.6(7) ?
C6 C5 C34 . . 118.3(7) ?
C7 C6 C5 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C6 C7 C2 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C2 C7 H7 . . 120.0 ?
C9 C8 C13 . . 120.0 ?
C9 C8 C34 . . 121.2(7) ?
C13 C8 C34 . . 118.4(6) ?
C8 C9 C10 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C11 C10 C9 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
O1 C11 C10 . . 124.3(7) ?
O1 C11 C12 . . 115.7(7) ?
C10 C11 C12 . . 120.0 ?
C13 C12 C11 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C12 C13 C8 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C8 C13 H13 . . 120.0 ?
O4 C1 H1A . . 109.5 ?
O4 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O4 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O1 C14 H14A . . 109.5 ?
O1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O2 C21 H21A . . 109.5 ?
O2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O3 C28 H28A . . 109.5 ?
O3 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
O3 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C22 . . 120.5(4) ?
C30 C29 C15 . . 120.5(5) ?
C22 C29 C15 . . 119.0(4) ?
C31 C30 C29 . . 179.2(15) ?
C30 C31 C32 . . 179.6(17) ?
C33 C32 C31 . . 178.7(19) ?
C32 C33 C34 . . 178.3(8) ?
C33 C34 C8 . . 119.9(4) ?
C33 C34 C5 . . 118.9(5) ?
C8 C34 C5 . . 121.1(5) ?
C11 O1 C14 . . 116.9(12) ?
C18 O2 C21 . . 116.9(11) ?
C25 O3 C28 . . 118.2(11) ?
C2 O4 C1 . . 116.5(10) ?
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
C22 C23 . 1.39 ?
C22 C27 . 1.39 ?
C22 C29 . 1.5 ?
C23 C24 . 1.39 ?
C23 H23 . 0.95 ?
C24 C25 . 1.39 ?
C24 H24 . 0.95 ?
C25 C26 . 1.39 ?
C25 O3 . 1.391(10) ?
C26 C27 . 1.39 ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
C15 C16 . 1.39 ?
C15 C20 . 1.39 ?
C15 C29 . 1.5 ?
C16 C17 . 1.39 ?
C16 H16 . 0.95 ?
C17 C18 . 1.39 ?
C17 H17 . 0.95 ?
C18 O2 . 1.379(10) ?
C18 C19 . 1.39 ?
C19 C20 . 1.39 ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C2 O4 . 1.368(9) ?
C2 C3 . 1.39 ?
C2 C7 . 1.39 ?
C3 C4 . 1.39 ?
C3 H3 . 0.95 ?
C4 C5 . 1.39 ?
C4 H4 . 0.95 ?
C5 C6 . 1.39 ?
C5 C34 . 1.5 ?
C6 C7 . 1.39 ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.39 ?
C8 C13 . 1.39 ?
C8 C34 . 1.5 ?
C9 C10 . 1.39 ?
C9 H9 . 0.95 ?
C10 C11 . 1.39 ?
C10 H10 . 0.95 ?
C11 O1 . 1.374(10) ?
C11 C12 . 1.39 ?
C12 C13 . 1.39 ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C1 O4 . 1.465(16) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C14 O1 . 1.420(19) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C21 O2 . 1.443(17) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C28 O3 . 1.415(19) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.325(4) ?
C30 C31 . 1.2700(4) ?
C31 C32 . 1.2700(4) ?
C32 C33 . 1.2700(4) ?
C33 C34 . 1.330(4) ?
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
C27 C22 C23 C24 . . . . 0 ?
C29 C22 C23 C24 . . . . 177.5(12) ?
C22 C23 C24 C25 . . . . 0 ?
C23 C24 C25 C26 . . . . 0 ?
C23 C24 C25 O3 . . . . 178.3(12) ?
C24 C25 C26 C27 . . . . 0 ?
O3 C25 C26 C27 . . . . -178.4(11) ?
C25 C26 C27 C22 . . . . 0 ?
C23 C22 C27 C26 . . . . 0 ?
C29 C22 C27 C26 . . . . -177.5(12) ?
C20 C15 C16 C17 . . . . 0 ?
C29 C15 C16 C17 . . . . -177.4(11) ?
C15 C16 C17 C18 . . . . 0 ?
C16 C17 C18 O2 . . . . -177.4(11) ?
C16 C17 C18 C19 . . . . 0 ?
O2 C18 C19 C20 . . . . 177.1(12) ?
C17 C18 C19 C20 . . . . 0 ?
C18 C19 C20 C15 . . . . 0 ?
C16 C15 C20 C19 . . . . 0 ?
C29 C15 C20 C19 . . . . 177.5(11) ?
O4 C2 C3 C4 . . . . -178.4(10) ?
C7 C2 C3 C4 . . . . 0 ?
C2 C3 C4 C5 . . . . 0 ?
C3 C4 C5 C6 . . . . 0 ?
C3 C4 C5 C34 . . . . 176.7(12) ?
C4 C5 C6 C7 . . . . 0 ?
C34 C5 C6 C7 . . . . -176.8(12) ?
C5 C6 C7 C2 . . . . 0 ?
O4 C2 C7 C6 . . . . 178.3(11) ?
C3 C2 C7 C6 . . . . 0 ?
C13 C8 C9 C10 . . . . 0 ?
C34 C8 C9 C10 . . . . 172.1(11) ?
C8 C9 C10 C11 . . . . 0 ?
C9 C10 C11 O1 . . . . -178.4(13) ?
C9 C10 C11 C12 . . . . 0 ?
O1 C11 C12 C13 . . . . 178.5(12) ?
C10 C11 C12 C13 . . . . 0 ?
C11 C12 C13 C8 . . . . 0 ?
C9 C8 C13 C12 . . . . 0 ?
C34 C8 C13 C12 . . . . -172.3(12) ?
C23 C22 C29 C30 . . . . -30.(2) ?
C27 C22 C29 C30 . . . . 147.7(15) ?
C23 C22 C29 C15 . . . . 151.4(11) ?
C27 C22 C29 C15 . . . . -31.1(19) ?
C16 C15 C29 C30 . . . . 141.0(15) ?
C20 C15 C29 C30 . . . . -36.(2) ?
C16 C15 C29 C22 . . . . -40.1(19) ?
C20 C15 C29 C22 . . . . 142.5(12) ?
C9 C8 C34 C33 . . . . -147.5(14) ?
C13 C8 C34 C33 . . . . 25.(2) ?
C9 C8 C34 C5 . . . . 32.(2) ?
C13 C8 C34 C5 . . . . -155.5(12) ?
C4 C5 C34 C33 . . . . -146.3(14) ?
C6 C5 C34 C33 . . . . 30.(2) ?
C4 C5 C34 C8 . . . . 34.(2) ?
C6 C5 C34 C8 . . . . -149.3(12) ?
C10 C11 O1 C14 . . . . 6.(2) ?
C12 C11 O1 C14 . . . . -172.7(13) ?
C17 C18 O2 C21 . . . . -171.8(11) ?
C19 C18 O2 C21 . . . . 10.9(18) ?
C26 C25 O3 C28 . . . . -175.4(13) ?
C24 C25 O3 C28 . . . . 6.2(19) ?
C3 C2 O4 C1 . . . . 178.1(11) ?
C7 C2 O4 C1 . . . . -0.3(17) ?
