#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:57:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178413 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/34/4023425.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_4023425
loop_
_publ_author_name
'Kenneth K. Laali'
'Takao Okazaki'
'Scott D. Bunge'
'Dieter Lenoir'
_publ_contact_author_address
;Kent State University
Chemistry Department
PO Box 5190
Kent, OH 44242
;
_publ_contact_author_email       klaali@kent.edu
_publ_contact_author_fax         '330 672 3816'
_publ_contact_author_name        'Kenneth K. Laali'
_publ_contact_author_phone       '330 672 2988'
_publ_section_title
;
 Stable Ion and Electrophilic Chemistry of the Sterically Crowded
 Stilbene 1,1'-Bi(benzocyclobutenylidene) and Its Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4092
_journal_page_last               4100
_journal_paper_doi               10.1021/jo800175d
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C40 H40 O7'
_chemical_formula_weight         632.72
_chemical_name_common            'Stilbene 1,1-bi(Benzocyclobutylidene)'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.695(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.239(3)
_cell_length_b                   10.5728(19)
_cell_length_c                   22.025(4)
_cell_measurement_reflns_used    4191
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.42
_cell_volume                     3221.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24604
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0501
_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)+(0.0542P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                3317
_reflns_number_total             5704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800175d-File001.cif
_cod_data_source_block           laali020_01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4023425
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
O1 O 0.66979(13) 0.28199(18) 0.76656(8) 0.0330(5) Uani 1 1 d . . .
O2 O 0.59719(11) 0.45433(15) 1.01731(7) 0.0196(4) Uani 1 1 d . . .
O3 O 0.64847(13) 1.06164(16) 0.98829(9) 0.0312(5) Uani 1 1 d . . .
O4 O 0.39688(12) -0.06016(15) 0.56315(8) 0.0301(5) Uani 1 1 d . . .
O5 O 0.41358(11) 0.54633(15) 0.51480(7) 0.0183(4) Uani 1 1 d . . .
O6 O 0.44409(13) 0.28718(18) 0.21154(8) 0.0332(5) Uani 1 1 d . . .
C1 C 0.5974(2) 0.2059(3) 0.72722(13) 0.0368(7) Uani 1 1 d . . .
H1A H 0.5694 0.1483 0.7530 0.055 Uiso 1 1 calc R . .
H1B H 0.6265 0.1567 0.6987 0.055 Uiso 1 1 calc R . .
H1C H 0.5465 0.2606 0.7029 0.055 Uiso 1 1 calc R . .
C2 C 0.64345(19) 0.3482(2) 0.81313(12) 0.0265(6) Uani 1 1 d . . .
C3 C 0.54817(19) 0.3571(2) 0.81920(12) 0.0245(6) Uani 1 1 d . . .
H3 H 0.4966 0.3189 0.7895 0.029 Uiso 1 1 calc R . .
C4 C 0.71833(19) 0.4083(2) 0.85568(12) 0.0258(6) Uani 1 1 d . . .
H4 H 0.7825 0.4033 0.8504 0.031 Uiso 1 1 calc R . .
C5 C 0.69982(18) 0.4751(2) 0.90551(12) 0.0231(6) Uani 1 1 d . . .
H5 H 0.7509 0.5162 0.9343 0.028 Uiso 1 1 calc R . .
C6 C 0.60571(18) 0.4816(2) 0.91321(11) 0.0192(6) Uani 1 1 d . . .
C7 C 0.56939(17) 0.5415(2) 0.96544(11) 0.0187(6) Uani 1 1 d . . .
C8 C 0.54161(17) 0.4526(2) 1.06344(11) 0.0190(6) Uani 1 1 d . . .
C9 C 0.55582(17) 0.3190(2) 1.09218(11) 0.0208(6) Uani 1 1 d . . .
H9A H 0.6179 0.2822 1.0880 0.025 Uiso 1 1 calc R . .
H9B H 0.5551 0.3214 1.1370 0.025 Uiso 1 1 calc R . .
C10 C 0.56426(18) 0.5595(2) 1.11211(11) 0.0226(6) Uani 1 1 d . . .
H10A H 0.6162 0.5345 1.1486 0.027 Uiso 1 1 calc R . .
H10B H 0.5837 0.6378 1.0937 0.027 Uiso 1 1 calc R . .
C11 C 0.46892(18) 0.5766(2) 1.13023(11) 0.0203(6) Uani 1 1 d . . .
C12 C 0.59866(17) 0.6762(2) 0.97848(11) 0.0170(5) Uani 1 1 d . . .
C13 C 0.68412(17) 0.7254(2) 1.01596(11) 0.0216(6) Uani 1 1 d . . .
H13 H 0.7321 0.6707 1.0396 0.026 Uiso 1 1 calc R . .
C14 C 0.69755(18) 0.8552(2) 1.01807(12) 0.0232(6) Uani 1 1 d . . .
H14 H 0.7548 0.8902 1.0437 0.028 Uiso 1 1 calc R . .
C15 C 0.62730(18) 0.9346(2) 0.98275(12) 0.0229(6) Uani 1 1 d . . .
C16 C 0.5959(2) 1.1433(2) 0.94137(13) 0.0325(7) Uani 1 1 d . . .
H16A H 0.5979 1.1104 0.9001 0.049 Uiso 1 1 calc R . .
H16B H 0.6247 1.2280 0.9468 0.049 Uiso 1 1 calc R . .
H16C H 0.5286 1.1481 0.9447 0.049 Uiso 1 1 calc R . .
C17 C 0.54185(18) 0.8868(2) 0.94581(12) 0.0228(6) Uani 1 1 d . . .
H17 H 0.4940 0.9414 0.9220 0.027 Uiso 1 1 calc R . .
C18 C 0.52860(17) 0.7564(2) 0.94479(11) 0.0189(6) Uani 1 1 d . . .
C19 C 0.4746(2) -0.1441(2) 0.58818(13) 0.0318(7) Uani 1 1 d . . .
H19A H 0.5194 -0.1461 0.5606 0.048 Uiso 1 1 calc R . .
H19B H 0.4491 -0.2293 0.5915 0.048 Uiso 1 1 calc R . .
H19C H 0.5089 -0.1148 0.6297 0.048 Uiso 1 1 calc R . .
C20 C 0.41817(19) 0.0660(2) 0.56090(11) 0.0230(6) Uani 1 1 d . . .
C21 C 0.51072(18) 0.1145(2) 0.56893(11) 0.0209(6) Uani 1 1 d . . .
H21 H 0.5652 0.0599 0.5769 0.025 Uiso 1 1 calc R . .
C22 C 0.33824(18) 0.1462(2) 0.54954(11) 0.0224(6) Uani 1 1 d . . .
H22 H 0.2752 0.1117 0.5440 0.027 Uiso 1 1 calc R . .
C23 C 0.35006(18) 0.2761(2) 0.54628(11) 0.0203(6) Uani 1 1 d . . .
H23 H 0.2957 0.3310 0.5385 0.024 Uiso 1 1 calc R . .
C24 C 0.44258(17) 0.3239(2) 0.55456(11) 0.0176(6) Uani 1 1 d . . .
C25 C 0.47575(17) 0.4606(2) 0.55698(11) 0.0181(6) Uani 1 1 d . . .
C26 C 0.41840(17) 0.5462(2) 0.45049(11) 0.0170(5) Uani 1 1 d . . .
C27 C 0.38552(17) 0.6795(2) 0.42632(11) 0.0191(6) Uani 1 1 d . . .
H27A H 0.3509 0.6767 0.3817 0.023 Uiso 1 1 calc R . .
H27B H 0.3423 0.7169 0.4507 0.023 Uiso 1 1 calc R . .
C28 C 0.47768(17) 0.7548(2) 0.43495(11) 0.0182(6) Uani 1 1 d . . .
C29 C 0.36280(17) 0.4400(2) 0.40955(11) 0.0209(6) Uani 1 1 d . . .
H29A H 0.3629 0.3612 0.4338 0.025 Uiso 1 1 calc R . .
H29B H 0.2952 0.4652 0.3907 0.025 Uiso 1 1 calc R . .
C30 C 0.41989(17) 0.4244(2) 0.36024(11) 0.0198(6) Uani 1 1 d . . .
C31 C 0.39309(18) 0.3603(2) 0.30354(11) 0.0212(6) Uani 1 1 d . . .
H31 H 0.3305 0.3242 0.2902 0.025 Uiso 1 1 calc R . .
C32 C 0.45979(18) 0.3502(2) 0.26695(11) 0.0241(6) Uani 1 1 d . . .
C33 C 0.3510(2) 0.2342(3) 0.18744(13) 0.0378(8) Uani 1 1 d . . .
H33A H 0.3387 0.1683 0.2159 0.057 Uiso 1 1 calc R . .
H33B H 0.3482 0.1972 0.1463 0.057 Uiso 1 1 calc R . .
H33C H 0.3019 0.3007 0.1836 0.057 Uiso 1 1 calc R . .
C34 C 0.55070(19) 0.4077(2) 0.28599(12) 0.0251(6) Uani 1 1 d . . .
H34 H 0.5953 0.4020 0.2601 0.030 Uiso 1 1 calc R . .
C35 C 0.57633(18) 0.4726(2) 0.34197(11) 0.0225(6) Uani 1 1 d . . .
H35 H 0.6381 0.5112 0.3549 0.027 Uiso 1 1 calc R . .
C36 C 0.50988(17) 0.4804(2) 0.37896(11) 0.0168(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 O1 C1 117.2(2) . . ?
C8 O2 C7 118.40(17) . . ?
C15 O3 C16 117.6(2) . . ?
C20 O4 C19 117.5(2) . . ?
C26 O5 C25 118.05(17) . . ?
C32 O6 C33 117.9(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C4 115.8(2) . . ?
O1 C2 C3 123.5(2) . . ?
C4 C2 C3 120.7(2) . . ?
C11 C3 C2 118.1(2) 3_667 . ?
C11 C3 H3 121.0 3_667 . ?
C2 C3 H3 121.0 . . ?
C5 C4 C2 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C2 C4 H4 119.8 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C11 119.6(2) . 3_667 ?
C5 C6 C7 128.9(2) . . ?
C11 C6 C7 111.4(2) 3_667 . ?
O2 C7 C12 116.33(19) . . ?
O2 C7 C6 104.83(18) . . ?
C12 C7 C6 114.62(19) . . ?
O2 C7 C8 114.15(18) . 3_667 ?
C12 C7 C8 104.46(19) . 3_667 ?
C6 C7 C8 101.74(19) . 3_667 ?
O2 C8 C10 115.22(19) . . ?
O2 C8 C9 105.27(18) . . ?
C10 C8 C9 113.7(2) . . ?
O2 C8 C7 112.84(18) . 3_667 ?
C10 C8 C7 106.23(19) . 3_667 ?
C9 C8 C7 103.09(18) . 3_667 ?
C18 C9 C8 104.60(19) 3_667 . ?
C18 C9 H9A 110.8 3_667 . ?
C8 C9 H9A 110.8 . . ?
C18 C9 H9B 110.8 3_667 . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
C11 C10 C8 102.64(19) . . ?
C11 C10 H10A 111.2 . . ?
C8 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C8 C10 H10B 111.2 . . ?
H10A C10 H10B 109.2 . . ?
C3 C11 C6 121.7(2) 3_667 3_667 ?
C3 C11 C10 127.7(2) 3_667 . ?
C6 C11 C10 110.6(2) 3_667 . ?
C18 C12 C13 120.3(2) . . ?
C18 C12 C7 110.4(2) . . ?
C13 C12 C7 129.2(2) . . ?
C14 C13 C12 118.8(2) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
O3 C15 C17 123.4(2) . . ?
O3 C15 C14 115.2(2) . . ?
C17 C15 C14 121.4(2) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C18 117.9(2) . . ?
C15 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C12 C18 C17 121.4(2) . . ?
C12 C18 C9 110.3(2) . 3_667 ?
C17 C18 C9 128.3(2) . 3_667 ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 124.5(2) . . ?
O4 C20 C22 114.8(2) . . ?
C21 C20 C22 120.6(2) . . ?
C20 C21 C28 118.7(2) . 3_666 ?
C20 C21 H21 120.6 . . ?
C28 C21 H21 120.6 3_666 . ?
C23 C22 C20 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C20 C22 H22 119.7 . . ?
C24 C23 C22 118.6(2) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C28 121.4(2) . 3_666 ?
C23 C24 C25 129.2(2) . . ?
C28 C24 C25 109.3(2) 3_666 . ?
O5 C25 C36 105.61(18) . 3_666 ?
O5 C25 C24 115.94(19) . . ?
C36 C25 C24 113.45(19) 3_666 . ?
O5 C25 C26 115.06(18) . 3_666 ?
C36 C25 C26 101.39(19) 3_666 3_666 ?
C24 C25 C26 104.66(18) . 3_666 ?
O5 C26 C29 116.19(18) . . ?
O5 C26 C27 105.02(18) . . ?
C29 C26 C27 113.2(2) . . ?
O5 C26 C25 112.24(18) . 3_666 ?
C29 C26 C25 106.33(18) . 3_666 ?
C27 C26 C25 103.24(18) . 3_666 ?
C28 C27 C26 104.80(19) . . ?
C28 C27 H27A 110.8 . . ?
C26 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
C26 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C24 C28 C21 120.1(2) 3_666 3_666 ?
C24 C28 C27 111.0(2) 3_666 . ?
C21 C28 C27 128.8(2) 3_666 . ?
C30 C29 C26 102.19(18) . . ?
C30 C29 H29A 111.3 . . ?
C26 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
C26 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
C36 C30 C31 120.9(2) . . ?
C36 C30 C29 110.9(2) . . ?
C31 C30 C29 128.1(2) . . ?
C32 C31 C30 118.6(2) . . ?
C32 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
O6 C32 C31 124.6(2) . . ?
O6 C32 C34 115.1(2) . . ?
C31 C32 C34 120.2(2) . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C32 120.8(2) . . ?
C35 C34 H34 119.6 . . ?
C32 C34 H34 119.6 . . ?
C34 C35 C36 118.6(2) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C30 C36 C35 120.8(2) . . ?
C30 C36 C25 111.5(2) . 3_666 ?
C35 C36 C25 127.7(2) . 3_666 ?
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
O1 C2 1.366(3) . ?
O1 C1 1.428(3) . ?
O2 C8 1.428(3) . ?
O2 C7 1.448(3) . ?
O3 C15 1.375(3) . ?
O3 C16 1.417(3) . ?
O4 C20 1.372(3) . ?
O4 C19 1.424(3) . ?
O5 C26 1.434(3) . ?
O5 C25 1.442(3) . ?
O6 C32 1.362(3) . ?
O6 C33 1.421(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.395(4) . ?
C2 C3 1.397(4) . ?
C3 C11 1.385(3) 3_667 ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.394(3) 3_667 ?
C6 C7 1.508(3) . ?
C7 C12 1.493(3) . ?
C7 C8 1.559(3) 3_667 ?
C8 C10 1.538(3) . ?
C8 C9 1.541(3) . ?
C8 C7 1.559(3) 3_667 ?
C9 C18 1.510(3) 3_667 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.514(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C3 1.385(3) 3_667 ?
C11 C6 1.394(3) 3_667 ?
C12 C18 1.384(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.389(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C9 1.510(3) 3_667 ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.386(3) . ?
C20 C22 1.394(3) . ?
C21 C28 1.396(3) 3_666 ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C28 1.382(3) 3_666 ?
C24 C25 1.518(3) . ?
C25 C36 1.512(3) 3_666 ?
C25 C26 1.556(3) 3_666 ?
C26 C29 1.537(3) . ?
C26 C27 1.539(3) . ?
C26 C25 1.556(3) 3_666 ?
C27 C28 1.508(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C24 1.382(3) 3_666 ?
C28 C21 1.396(3) 3_666 ?
C29 C30 1.512(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C36 1.383(3) . ?
C30 C31 1.393(3) . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 C34 1.401(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C25 1.512(3) 3_666 ?
