#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/16/4101696.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_4101696
loop_
_publ_author_name
'Mitchell, Reginald H.'
'Zhang, Rui'
'Berg, David J.'
'Twamley, Brendan'
'Williams, Richard Vaughan'
_publ_section_title
;
 Measuring aromaticity with the dimethyldihydropyrene ring current probe.
 Experimental and computational studies of the fulvenes and the strongly
 antiaromatic cyclopentadienone reveal large Mills-Nixon-type bond
 localization effects. Synthesis of fulvene-fused dihydropyrenes.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              189
_journal_page_last               199
_journal_paper_doi               10.1021/ja806427n
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C29 H32 O'
_chemical_formula_sum            'C29 H32 O'
_chemical_formula_weight         396.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 91.535(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.109(3)
_cell_length_b                   6.1735(12)
_cell_length_c                   24.395(5)
_cell_measurement_reflns_used    8712
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.68
_cell_volume                     2274.6(8)
_computing_cell_refinement       'Bruker SAINT+ v. 6.36a'
_computing_data_collection       'Bruker SMART v. 5.630'
_computing_data_reduction        'Bruker SAINT+ v. 6.36a'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      89(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            67823
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.35
_diffrn_source                   'normal-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (G.M. Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0685
_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)+(0.0666P)²+1.0552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                4416
_reflns_number_total             5990
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja806427n_si_001.cif
_cod_data_source_block           compound5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101696
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_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 0.51027(13) 0.2768(4) 0.08743(9) 0.0318(5) Uani 1 1 d . . .
H1A H 0.5136 0.1182 0.0878 0.048 Uiso 1 1 calc R . .
H1B H 0.5391 0.3344 0.1208 0.048 Uiso 1 1 calc R . .
H1C H 0.5403 0.3326 0.0552 0.048 Uiso 1 1 calc R . .
C2 C 0.37022(14) 0.2578(4) 0.03191(9) 0.0325(5) Uani 1 1 d . . .
H2A H 0.3742 0.0993 0.0321 0.049 Uiso 1 1 calc R . .
H2B H 0.4016 0.3152 0.0004 0.049 Uiso 1 1 calc R . .
H2C H 0.3079 0.3013 0.0293 0.049 Uiso 1 1 calc R . .
C3 C 0.40603(16) 0.5965(4) 0.08402(10) 0.0355(6) Uani 1 1 d . . .
H3A H 0.4350 0.6521 0.0514 0.053 Uiso 1 1 calc R . .
H3B H 0.4354 0.6558 0.1170 0.053 Uiso 1 1 calc R . .
H3C H 0.3436 0.6400 0.0830 0.053 Uiso 1 1 calc R . .
C4 C 0.41238(13) 0.3477(3) 0.08501(8) 0.0251(5) Uani 1 1 d . . .
C5 C 0.36643(12) 0.2642(3) 0.13618(8) 0.0207(4) Uani 1 1 d . A .
C6 C 0.29167(13) 0.1380(3) 0.13328(8) 0.0215(5) Uani 1 1 d . A .
H6 H 0.2675 0.0992 0.0983 0.026 Uiso 1 1 calc R . .
C7 C 0.24938(12) 0.0637(3) 0.18101(8) 0.0194(4) Uani 1 1 d . . .
C8 C 0.17302(13) -0.0565(3) 0.18173(8) 0.0223(5) Uani 1 1 d . A .
C9 C 0.11747(14) -0.1442(4) 0.13530(9) 0.0281(5) Uani 1 1 d . . .
C10 C 0.04653(13) -0.2696(3) 0.16110(9) 0.0263(5) Uani 1 1 d . A .
H10 H 0.0005 -0.3444 0.1417 0.032 Uiso 1 1 calc R . .
C11 C 0.05663(13) -0.2625(3) 0.21602(8) 0.0217(5) Uani 1 1 d D . .
C12 C 0.13410(12) -0.1295(3) 0.23167(8) 0.0206(4) Uani 1 1 d . A .
C13 C 0.16781(13) -0.0758(3) 0.28272(8) 0.0217(5) Uani 1 1 d . . .
C14 C 0.13647(13) -0.1520(3) 0.33328(8) 0.0211(4) Uani 1 1 d . A .
H14 H 0.0857 -0.2427 0.3330 0.025 Uiso 1 1 calc R . .
C15 C 0.17634(13) -0.1003(3) 0.38266(8) 0.0213(5) Uani 1 1 d . . .
C16 C 0.14633(14) -0.1918(4) 0.43770(8) 0.0268(5) Uani 1 1 d . A .
C17 C 0.06512(15) -0.3370(4) 0.43139(9) 0.0358(6) Uani 1 1 d . . .
H17A H 0.0164 -0.2552 0.4139 0.054 Uiso 1 1 calc R A .
H17B H 0.0474 -0.3870 0.4676 0.054 Uiso 1 1 calc R . .
H17C H 0.0793 -0.4623 0.4086 0.054 Uiso 1 1 calc R . .
C18 C 0.22319(15) -0.3240(4) 0.46337(9) 0.0362(6) Uani 1 1 d . . .
H18A H 0.2377 -0.4442 0.4389 0.054 Uiso 1 1 calc R A .
H18B H 0.2056 -0.3817 0.4989 0.054 Uiso 1 1 calc R . .
H18C H 0.2751 -0.2305 0.4686 0.054 Uiso 1 1 calc R . .
C19 C 0.12283(14) -0.0029(4) 0.47601(9) 0.0305(5) Uani 1 1 d . . .
H19A H 0.1742 0.0931 0.4807 0.046 Uiso 1 1 calc R A .
H19B H 0.1065 -0.0604 0.5118 0.046 Uiso 1 1 calc R . .
H19C H 0.0730 0.0788 0.4599 0.046 Uiso 1 1 calc R . .
C20 C 0.25263(13) 0.0392(3) 0.38324(8) 0.0244(5) Uani 1 1 d . A .
H20 H 0.2796 0.0753 0.4177 0.029 Uiso 1 1 calc R . .
C21 C 0.28819(12) 0.1220(3) 0.33724(8) 0.0208(5) Uani 1 1 d . . .
C22 C 0.36526(13) 0.2552(3) 0.33722(8) 0.0249(5) Uani 1 1 d . A .
H22 H 0.3917 0.2975 0.3714 0.030 Uiso 1 1 calc R . .
C23 C 0.40249(13) 0.3243(3) 0.28990(8) 0.0239(5) Uani 1 1 d . . .
H23 H 0.4527 0.4169 0.2922 0.029 Uiso 1 1 calc R A .
C24 C 0.36819(12) 0.2614(3) 0.23708(8) 0.0212(5) Uani 1 1 d . A .
C25 C 0.40246(12) 0.3280(3) 0.18898(8) 0.0210(5) Uani 1 1 d . . .
H25 H 0.4525 0.4211 0.1903 0.025 Uiso 1 1 calc R A .
C26A C 0.3003(2) 0.0771(5) 0.23609(12) 0.0192(5) Uani 0.687(4) 1 d P A 1
C27A C 0.35185(19) -0.1401(5) 0.24216(13) 0.0192(5) Uani 0.687(4) 1 d P A 1
H27A H 0.3915 -0.1570 0.2113 0.029 Uiso 0.687(4) 1 calc PR A 1
H27B H 0.3098 -0.2609 0.2424 0.029 Uiso 0.687(4) 1 calc PR A 1
H27C H 0.3868 -0.1392 0.2766 0.029 Uiso 0.687(4) 1 calc PR A 1
C28A C 0.2355(2) 0.1099(5) 0.28328(12) 0.0192(5) Uani 0.687(4) 1 d P A 1
C29A C 0.18490(19) 0.3248(5) 0.27755(13) 0.0192(5) Uani 0.687(4) 1 d P A 1
H29A H 0.1441 0.3395 0.3079 0.029 Uiso 0.687(4) 1 calc PR A 1
H29B H 0.1513 0.3265 0.2426 0.029 Uiso 0.687(4) 1 calc PR A 1
H29C H 0.2270 0.4456 0.2785 0.029 Uiso 0.687(4) 1 calc PR A 1
O1A O 0.12710(11) -0.1193(3) 0.08602(6) 0.0369(5) Uani 0.911(3) 1 d P A 1
H11 H 0.0185 -0.3342 0.2415 0.044 Uiso 0.69 1 d P A 1
C26B C 0.2713(5) 0.1738(13) 0.2355(3) 0.0236(12) Uani 0.313(4) 1 d P A 2
C27B C 0.2048(4) 0.3646(11) 0.2420(3) 0.0236(12) Uani 0.313(4) 1 d P A 2
H27D H 0.2116 0.4679 0.2119 0.035 Uiso 0.313(4) 1 calc PR A 2
H27E H 0.2168 0.4378 0.2771 0.035 Uiso 0.313(4) 1 calc PR A 2
H27F H 0.1442 0.3080 0.2412 0.035 Uiso 0.313(4) 1 calc PR A 2
C28B C 0.2653(5) 0.0170(13) 0.2828(3) 0.0236(12) Uani 0.313(4) 1 d P A 2
C29B C 0.3336(4) -0.1743(11) 0.2759(3) 0.0236(12) Uani 0.313(4) 1 d P A 2
H29D H 0.3938 -0.1153 0.2750 0.035 Uiso 0.313(4) 1 calc PR A 2
H29E H 0.3201 -0.2516 0.2416 0.035 Uiso 0.313(4) 1 calc PR A 2
H29F H 0.3293 -0.2745 0.3069 0.035 Uiso 0.313(4) 1 calc PR A 2
O1B O 0.0099(10) -0.352(3) 0.2467(5) 0.0369(5) Uani 0.089(3) 1 d PD A 2
H9 H 0.1261 -0.1231 0.0965 0.044 Uiso 0.31 1 d P A 2
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
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 . . ?
C2 C4 C5 112.29(16) . . ?
C2 C4 C3 108.89(18) . . ?
C5 C4 C3 108.59(18) . . ?
C2 C4 C1 107.83(18) . . ?
C5 C4 C1 109.16(17) . . ?
C3 C4 C1 110.08(18) . . ?
C6 C5 C25 119.49(18) . . ?
C6 C5 C4 122.60(18) . . ?
C25 C5 C4 117.88(17) . . ?
C5 C6 C7 121.95(18) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 125.62(18) . . ?
C8 C7 C26B 113.2(3) . . ?
C6 C7 C26B 118.7(3) . . ?
C8 C7 C26A 114.86(19) . . ?
C6 C7 C26A 118.38(18) . . ?
C7 C8 C12 122.88(18) . . ?
C7 C8 C9 129.96(18) . . ?
C12 C8 C9 107.11(17) . . ?
O1A C9 C10 126.2(2) . . ?
O1A C9 C8 128.3(2) . . ?
C10 C9 C8 105.46(17) . . ?
C10 C9 H9 127.3 . . ?
C8 C9 H9 127.2 . . ?
C11 C10 C9 110.07(18) . . ?
C11 C10 H10 125.0 . . ?
C9 C10 H10 125.0 . . ?
O1B C11 C10 124.3(8) . . ?
O1B C11 C12 125.5(8) . . ?
C10 C11 C12 110.18(18) . . ?
C10 C11 H11 124.9 . . ?
C12 C11 H11 124.9 . . ?
C13 C12 C8 122.80(17) . . ?
C13 C12 C11 130.02(18) . . ?
C8 C12 C11 107.18(17) . . ?
C12 C13 C14 125.87(18) . . ?
C12 C13 C28A 114.77(19) . . ?
C14 C13 C28A 118.63(19) . . ?
C12 C13 C28B 114.3(3) . . ?
C14 C13 C28B 117.0(3) . . ?
C15 C14 C13 122.69(18) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C20 118.78(18) . . ?
C14 C15 C16 123.35(18) . . ?
C20 C15 C16 117.82(18) . . ?
C17 C16 C15 112.56(17) . . ?
C17 C16 C18 109.00(19) . . ?
C15 C16 C18 108.27(16) . . ?
C17 C16 C19 107.97(17) . . ?
C15 C16 C19 109.25(17) . . ?
C18 C16 C19 109.77(18) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 123.52(19) . . ?
C21 C20 H20 118.2 . . ?
C15 C20 H20 118.2 . . ?
C20 C21 C22 123.99(19) . . ?
C20 C21 C28B 118.6(3) . . ?
C22 C21 C28B 114.5(3) . . ?
C20 C21 C28A 119.18(19) . . ?
C22 C21 C28A 115.86(19) . . ?
C23 C22 C21 122.35(19) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 121.97(18) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 123.97(18) . . ?
C25 C24 C26A 118.8(2) . . ?
C23 C24 C26A 116.26(19) . . ?
C25 C24 C26B 117.5(3) . . ?
C23 C24 C26B 115.7(3) . . ?
C24 C25 C5 123.09(18) . . ?
C24 C25 H25 118.5 . . ?
C5 C25 H25 118.5 . . ?
C24 C26A C7 112.0(2) . . ?
C24 C26A C28A 109.2(2) . . ?
C7 C26A C28A 110.3(2) . . ?
C24 C26A C27A 107.8(2) . . ?
C7 C26A C27A 106.0(2) . . ?
C28A C26A C27A 111.6(3) . . ?
C21 C28A C29A 106.5(2) . . ?
C21 C28A C13 112.1(2) . . ?
C29A C28A C13 108.3(2) . . ?
C21 C28A C26A 108.9(2) . . ?
C29A C28A C26A 111.7(3) . . ?
C13 C28A C26A 109.3(2) . . ?
C28B C26B C7 111.4(5) . . ?
C28B C26B C27B 110.7(6) . . ?
C7 C26B C27B 107.6(5) . . ?
C28B C26B C24 106.1(5) . . ?
C7 C26B C24 111.1(5) . . ?
C27B C26B C24 110.0(5) . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C21 C28B C26B 112.3(5) . . ?
C21 C28B C29B 106.2(5) . . ?
C26B C28B C29B 110.2(7) . . ?
C21 C28B C13 110.4(5) . . ?
C26B C28B C13 107.8(5) . . ?
C29B C28B C13 109.9(5) . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 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 C4 1.542(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.532(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.539(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.534(3) . ?
C5 C6 1.372(3) . ?
C5 C25 1.440(3) . ?
C6 C7 1.419(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(3) . ?
C7 C26B 1.520(7) . ?
C7 C26A 1.533(4) . ?
C8 C12 1.439(3) . ?
C8 C9 1.493(3) . ?
C9 O1A 1.225(3) . ?
C9 C10 1.477(3) . ?
C9 H9 0.9678 . ?
C10 C11 1.345(3) . ?
C10 H10 0.9500 . ?
C11 O1B 1.180(5) . ?
C11 C12 1.472(3) . ?
C11 H11 0.9653 . ?
C12 C13 1.373(3) . ?
C13 C14 1.413(3) . ?
C13 C28A 1.536(4) . ?
C13 C28B 1.580(7) . ?
C14 C15 1.370(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.439(3) . ?
C15 C16 1.536(3) . ?
C16 C17 1.524(3) . ?
C16 C18 1.539(3) . ?
C16 C19 1.542(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.357(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.426(3) . ?
C21 C28B 1.510(7) . ?
C21 C28A 1.522(4) . ?
C22 C23 1.366(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.430(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.359(3) . ?
C24 C26A 1.531(4) . ?
C24 C26B 1.560(7) . ?
C25 H25 0.9500 . ?
C26A C28A 1.544(4) . ?
C26A C27A 1.555(4) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C29A 1.536(4) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
O1A H9 0.2576 . ?
C26B C28B 1.511(10) . ?
C26B C27B 1.559(10) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C29B 1.580(10) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
O1B H11 0.2155 . ?
