#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101697.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_4101697
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 H34 O'
_chemical_formula_sum            'C29 H34 O'
_chemical_formula_weight         398.56
_chemical_name_common            Cyclopentenone-tBuDHP
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.859(7)
_cell_angle_beta                 91.953(8)
_cell_angle_gamma                103.258(8)
_cell_formula_units_Z            2
_cell_length_a                   9.685(4)
_cell_length_b                   10.666(4)
_cell_length_c                   12.406(5)
_cell_measurement_reflns_used    2679
_cell_measurement_temperature    86(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.14
_cell_volume                     1138.5(8)
_computing_cell_refinement       'Bruker SAINT+ v. 6.45a'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.45a'
_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      86(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12286
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.80
_diffrn_source                   'normal-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0668
_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)+(0.0838P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                2329
_reflns_number_total             4125
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja806427n_si_001.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        1138.6(8)
_cod_database_code               4101697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.0650(3) 0.2332(3) 0.0871(2) 0.0223(7) Uani 1 1 d . . .
C2 C 0.0127(3) 0.2936(3) 0.0193(3) 0.0244(7) Uani 1 1 d . A .
H2A H -0.0227 0.2617 -0.0618 0.029 Uiso 1 1 calc R . .
C3 C 0.1413(3) 0.3996(3) 0.0658(2) 0.0239(7) Uani 1 1 d . . .
C4 C 0.2264(3) 0.4577(3) -0.0014(3) 0.0254(7) Uani 1 1 d . A .
H4A H 0.1970 0.4235 -0.0838 0.030 Uiso 1 1 calc R . .
C5 C 0.3529(3) 0.5641(3) 0.0495(3) 0.0236(7) Uani 1 1 d . . .
H5A H 0.4029 0.6055 0.0019 0.028 Uiso 1 1 calc R A .
C6 C 0.4081(3) 0.6113(3) 0.1663(2) 0.0211(7) Uani 1 1 d . A .
C7 C 0.5313(3) 0.7232(3) 0.2229(3) 0.0250(7) Uani 1 1 d . . .
H7A H 0.5825 0.7664 0.1769 0.030 Uiso 1 1 calc R A .
C8 C 0.5824(3) 0.7744(3) 0.3420(3) 0.0258(7) Uani 1 1 d . A .
C9 C 0.5051(3) 0.7122(3) 0.4121(3) 0.0218(7) Uani 1 1 d . . .
H9A H 0.5387 0.7482 0.4939 0.026 Uiso 1 1 calc R A .
C10 C 0.3818(3) 0.6004(3) 0.3654(2) 0.0220(7) Uani 1 1 d . A .
C11 C 0.2984(3) 0.5406(3) 0.4331(2) 0.0181(6) Uani 1 1 d . . .
C12 C 0.3307(3) 0.5812(3) 0.5634(2) 0.0238(7) Uani 1 1 d D A .
C13 C 0.2106(3) 0.4790(3) 0.5895(2) 0.0229(7) Uani 1 1 d . . .
H13A H 0.2511 0.4189 0.6186 0.028 Uiso 1 1 calc R A .
H13B H 0.1579 0.5322 0.6505 0.028 Uiso 1 1 calc R . .
C14 C 0.1116(3) 0.3894(3) 0.4748(2) 0.0214(7) Uani 1 1 d D A .
C15 C 0.1721(3) 0.4321(3) 0.3815(2) 0.0191(6) Uani 1 1 d . A .
C16 C 0.1122(3) 0.3827(3) 0.2631(2) 0.0188(7) Uani 1 1 d . . .
C17 C -0.0111(3) 0.2767(3) 0.2076(2) 0.0216(7) Uani 1 1 d . A .
H17A H -0.0623 0.2307 0.2518 0.026 Uiso 1 1 calc R . .
C22 C -0.2092(3) 0.1208(3) 0.0371(2) 0.0236(7) Uani 1 1 d . . .
C23 C -0.3254(3) 0.1808(3) 0.1044(3) 0.0293(8) Uani 1 1 d . . .
H23A H -0.3247 0.2704 0.0994 0.044 Uiso 1 1 calc R . .
H23B H -0.3064 0.1966 0.1873 0.044 Uiso 1 1 calc R . .
H23C H -0.4193 0.1138 0.0693 0.044 Uiso 1 1 calc R . .
C24 C -0.2021(3) -0.0125(3) 0.0554(3) 0.0348(8) Uani 1 1 d . . .
H24A H -0.1329 -0.0554 0.0083 0.052 Uiso 1 1 calc R . .
H24B H -0.2968 -0.0800 0.0305 0.052 Uiso 1 1 calc R . .
H24C H -0.1721 0.0131 0.1391 0.052 Uiso 1 1 calc R . .
C25 C -0.2515(3) 0.0792(3) -0.0950(3) 0.0345(8) Uani 1 1 d . . .
H25A H -0.2628 0.1619 -0.1073 0.052 Uiso 1 1 calc R . .
H25B H -0.3421 0.0055 -0.1231 0.052 Uiso 1 1 calc R . .
H25C H -0.1766 0.0437 -0.1390 0.052 Uiso 1 1 calc R . .
C26 C 0.7119(3) 0.9043(3) 0.3962(3) 0.0281(7) Uani 1 1 d . . .
C27 C 0.8423(3) 0.8741(3) 0.3319(3) 0.0348(8) Uani 1 1 d . A .
H27A H 0.8716 0.7990 0.3459 0.052 Uiso 1 1 calc R . .
H27B H 0.9218 0.9598 0.3622 0.052 Uiso 1 1 calc R . .
H27C H 0.8162 0.8443 0.2470 0.052 Uiso 1 1 calc R . .
C28 C 0.6737(3) 1.0292(3) 0.3805(3) 0.0324(8) Uani 1 1 d . A .
H28A H 0.5903 1.0484 0.4200 0.049 Uiso 1 1 calc R . .
H28B H 0.6513 1.0057 0.2962 0.049 Uiso 1 1 calc R . .
H28C H 0.7551 1.1129 0.4153 0.049 Uiso 1 1 calc R . .
C29 C 0.7554(3) 0.9481(3) 0.5284(3) 0.0377(9) Uani 1 1 d . A .
H29A H 0.7793 0.8697 0.5407 0.057 Uiso 1 1 calc R . .
H29B H 0.6756 0.9725 0.5714 0.057 Uiso 1 1 calc R . .
H29C H 0.8389 1.0301 0.5578 0.057 Uiso 1 1 calc R . .
C18A C 0.1786(4) 0.4745(4) 0.1981(3) 0.0207(5) Uani 0.801(3) 1 d P A 1
H12A H 0.3316 0.6875 0.6167 0.031 Uiso 0.80 1 d P A 1
H12B H 0.4283 0.5582 0.5820 0.031 Uiso 0.80 1 d P A 1
C19A C 0.1140(4) 0.6047(4) 0.2405(3) 0.0207(5) Uani 0.801(3) 1 d P A 1
H19A H 0.1572 0.6695 0.2052 0.031 Uiso 0.801(3) 1 calc PR A 1
H19B H 0.1341 0.6535 0.3267 0.031 Uiso 0.801(3) 1 calc PR A 1
H19C H 0.0102 0.5727 0.2162 0.031 Uiso 0.801(3) 1 calc PR A 1
C20A C 0.3434(4) 0.5216(4) 0.2305(3) 0.0207(5) Uani 0.801(3) 1 d P A 1
C21A C 0.4073(4) 0.3918(4) 0.1902(3) 0.0207(5) Uani 0.801(3) 1 d P A 1
H21A H 0.3834 0.3392 0.1044 0.031 Uiso 0.801(3) 1 calc PR A 1
H21B H 0.3672 0.3304 0.2294 0.031 Uiso 0.801(3) 1 calc PR A 1
H21C H 0.5117 0.4241 0.2114 0.031 Uiso 0.801(3) 1 calc PR A 1
O1A O 0.0007(2) 0.2993(2) 0.46306(18) 0.0282(6) Uani 0.917(3) 1 d PD A 1
C18B C 0.2252(16) 0.4270(17) 0.1923(13) 0.0207(5) Uani 0.199(3) 1 d P A 2
H14A H 0.0178 0.4034 0.4826 0.031 Uiso 0.20 1 d P A 2
H14B H 0.1051 0.2913 0.4534 0.031 Uiso 0.20 1 d P A 2
C19B C 0.3339(16) 0.3300(16) 0.1742(13) 0.0207(5) Uani 0.199(3) 1 d P A 2
H19D H 0.3994 0.3638 0.2474 0.031 Uiso 0.199(3) 1 calc PR A 2
H19E H 0.3890 0.3346 0.1104 0.031 Uiso 0.199(3) 1 calc PR A 2
H19F H 0.2798 0.2323 0.1536 0.031 Uiso 0.199(3) 1 calc PR A 2
C20B C 0.2973(16) 0.5808(17) 0.2557(13) 0.0207(5) Uani 0.199(3) 1 d P A 2
C21B C 0.1925(15) 0.6741(16) 0.2755(13) 0.0207(5) Uani 0.199(3) 1 d P A 2
H21D H 0.1184 0.6462 0.3196 0.031 Uiso 0.199(3) 1 calc PR A 2
H21E H 0.1477 0.6624 0.1989 0.031 Uiso 0.199(3) 1 calc PR A 2
H21F H 0.2448 0.7731 0.3204 0.031 Uiso 0.199(3) 1 calc PR A 2
O1B O 0.4291(17) 0.669(2) 0.6322(17) 0.0282(6) Uani 0.083(3) 1 d PD 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
C2 C1 C17 119.4(2) . . ?
C2 C1 C22 122.5(3) . . ?
C17 C1 C22 118.1(2) . . ?
C1 C2 C3 122.6(3) . . ?
C1 C2 H2A 118.7 . . ?
C3 C2 H2A 118.7 . . ?
C2 C3 C4 124.1(3) . . ?
C2 C3 C18A 118.3(3) . . ?
C4 C3 C18A 116.7(3) . . ?
C2 C3 C18B 119.3(5) . . ?
C4 C3 C18B 114.0(5) . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C5 C6 C7 124.3(2) . . ?
C5 C6 C20A 116.4(3) . . ?
C7 C6 C20A 118.7(3) . . ?
C5 C6 C20B 117.2(6) . . ?
C7 C6 C20B 114.3(6) . . ?
C8 C7 C6 123.9(3) . . ?
C8 C7 H7A 118.1 . . ?
C6 C7 H7A 118.1 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 C26 119.3(2) . . ?
C9 C8 C26 122.0(3) . . ?
C10 C9 C8 122.7(3) . . ?
C10 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
C9 C10 C11 124.3(3) . . ?
C9 C10 C20B 118.5(6) . . ?
C11 C10 C20B 112.2(6) . . ?
C9 C10 C20A 119.1(3) . . ?
C11 C10 C20A 116.1(2) . . ?
C15 C11 C10 121.5(3) . . ?
C15 C11 C12 112.4(2) . . ?
C10 C11 C12 126.1(2) . . ?
O1B C12 C11 128.9(10) . . ?
O1B C12 C13 126.7(10) . . ?
C11 C12 C13 104.4(2) . . ?
O1B C12 H12A 54.1 . . ?
C11 C12 H12A 113.9 . . ?
C13 C12 H12A 110.1 . . ?
O1B C12 H12B 57.7 . . ?
C11 C12 H12B 109.9 . . ?
C13 C12 H12B 106.2 . . ?
H12A C12 H12B 111.8 . . ?
C14 C13 C12 106.8(2) . . ?
C14 C13 H13A 110.4 . . ?
C12 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
O1A C14 C15 127.1(3) . . ?
O1A C14 C13 125.1(2) . . ?
C15 C14 C13 107.8(2) . . ?
O1A C14 H14A 53.5 . . ?
C15 C14 H14A 110.0 . . ?
C13 C14 H14A 110.3 . . ?
O1A C14 H14B 55.3 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.7 . . ?
C11 C15 C16 123.7(2) . . ?
C11 C15 C14 108.5(2) . . ?
C16 C15 C14 127.7(2) . . ?
C17 C16 C15 126.3(2) . . ?
C17 C16 C18B 121.2(6) . . ?
C15 C16 C18B 109.8(6) . . ?
C17 C16 C18A 117.9(3) . . ?
C15 C16 C18A 114.9(2) . . ?
C16 C17 C1 122.8(2) . . ?
C16 C17 H17A 118.6 . . ?
C1 C17 H17A 118.6 . . ?
C23 C22 C25 108.5(2) . . ?
C23 C22 C1 108.3(2) . . ?
C25 C22 C1 112.6(2) . . ?
C23 C22 C24 108.9(2) . . ?
C25 C22 C24 108.6(2) . . ?
C1 C22 C24 109.9(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C8 113.1(2) . . ?
C29 C26 C28 108.0(3) . . ?
C8 C26 C28 108.7(2) . . ?
C29 C26 C27 108.2(2) . . ?
C8 C26 C27 110.0(3) . . ?
C28 C26 C27 108.8(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C3 C18A C16 113.0(3) . . ?
C3 C18A C20A 109.1(3) . . ?
C16 C18A C20A 109.5(3) . . ?
C3 C18A C19A 108.0(3) . . ?
C16 C18A C19A 106.2(3) . . ?
C20A C18A C19A 111.0(3) . . ?
C6 C20A C10 112.3(3) . . ?
C6 C20A C18A 109.4(3) . . ?
C10 C20A C18A 109.3(3) . . ?
C6 C20A C21A 107.0(3) . . ?
C10 C20A C21A 107.9(3) . . ?
C18A C20A C21A 110.9(3) . . ?
C14 O1A H14A 49.4 . . ?
C14 O1A H14B 49.3 . . ?
H14A O1A H14B 98.7 . . ?
C20B C18B C16 109.6(11) . . ?
C20B C18B C19B 113.0(13) . . ?
C16 C18B C19B 107.4(11) . . ?
C20B C18B C3 108.7(11) . . ?
C16 C18B C3 107.1(9) . . ?
C19B C18B C3 110.8(10) . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C10 C20B C18B 107.3(11) . . ?
C10 C20B C21B 114.2(12) . . ?
C18B C20B C21B 113.0(13) . . ?
C10 C20B C6 108.7(9) . . ?
C18B C20B C6 103.2(11) . . ?
C21B C20B C6 109.8(10) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C12 O1B H12A 56.5 . . ?
C12 O1B H12B 55.4 . . ?
H12A O1B H12B 111.8 . . ?
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 1.389(4) . ?
C1 C17 1.422(4) . ?
C1 C22 1.539(4) . ?
C2 C3 1.400(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.404(4) . ?
C3 C18A 1.506(5) . ?
C3 C18B 1.630(15) . ?
C4 C5 1.393(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.407(4) . ?
C6 C20A 1.516(4) . ?
C6 C20B 1.641(14) . ?
C7 C8 1.388(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.421(4) . ?
C8 C26 1.539(4) . ?
C9 C10 1.395(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.411(4) . ?
C10 C20B 1.480(14) . ?
C10 C20A 1.539(5) . ?
C11 C15 1.403(4) . ?
C11 C12 1.503(4) . ?
C12 O1B 1.195(11) . ?
C12 C13 1.537(4) . ?
C12 H12A 1.0656 . ?
C12 H12B 1.0690 . ?
C13 C14 1.513(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O1A 1.226(3) . ?
C14 C15 1.492(4) . ?
C14 H14A 0.9559 . ?
C14 H14B 0.9603 . ?
C15 C16 1.404(4) . ?
C16 C17 1.378(4) . ?
C16 C18B 1.531(14) . ?
C16 C18A 1.544(4) . ?
C17 H17A 0.9500 . ?
C22 C23 1.533(4) . ?
C22 C25 1.535(4) . ?
C22 C24 1.540(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.534(4) . ?
C26 C28 1.541(4) . ?
C26 C27 1.546(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18A C20A 1.547(5) . ?
C18A C19A 1.565(5) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.558(5) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
O1A H14A 1.0110 . ?
O1A H14B 1.0417 . ?
C18B C20B 1.49(2) . ?
C18B C19B 1.60(2) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.54(2) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
O1B H12A 1.0350 . ?
O1B H12B 1.0989 . ?
