#------------------------------------------------------------------------------
#$Date: 2016-02-16 00:06:40 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176451 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/03/5000397.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_5000397
loop_
_publ_author_name
'Jiajia Zhang'
'Douglas M. Ho'
'Robert A. Pascal'
_publ_section_title
;
Synthesis of an Extremely Crowded Naphthalene via a Stable Norbornadienone
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10919
_journal_page_last               10926
_journal_paper_doi               10.1021/ja011453m
_journal_volume                  123
_journal_year                    2001
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         'C42 H38'
_chemical_formula_structural     'C42 H38 . C H2 Cl2'
_chemical_formula_sum            'C43 H40 Cl2'
_chemical_formula_weight         627.65
_chemical_name_systematic
; 
 4,6-Di(t-butyl)-1,2,3-triphenylfluoranthene 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.452(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3467(9)
_cell_length_b                   9.3553(5)
_cell_length_c                   27.408(2)
_cell_measurement_reflns_used    20880
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.44
_cell_measurement_theta_min      1.52
_cell_volume                     3341.7(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method
'omega scans; 860 0.5-degree frames; 240 sec/deg'
_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  0.074
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20880
_diffrn_reflns_theta_max         22.44
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.22
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.969
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_hydrogen_treatment    'XYZ riding, U(H) = 1.2U(C) or 1.5U(Cmethyl)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_restrained_S_obs      1.144
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_obs          0.0575
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0903P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1543
_refine_ls_wR_factor_obs         0.1372
_reflns_number_observed          2594
_reflns_number_total             4325
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               5000397
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.1903(2) 0.0943(3) 0.25344(11) 0.0343(8) Uani 1 d . .
C2 C 0.0851(2) 0.0872(3) 0.22798(11) 0.0337(8) Uani 1 d . .
C3 C 0.0551(2) 0.0927(3) 0.17612(11) 0.0331(8) Uani 1 d . .
C3A C 0.1299(2) 0.1145(3) 0.14574(11) 0.0332(8) Uani 1 d . .
C4 C 0.1160(2) 0.1465(3) 0.09305(12) 0.0355(8) Uani 1 d . .
C5 C 0.2004(2) 0.1241(3) 0.07247(12) 0.0374(8) Uani 1 d . .
H5 H 0.1891(2) 0.1329(3) 0.03718(12) 0.045 Uiso 1 calc R .
C6 C 0.3019(2) 0.0895(3) 0.09751(11) 0.0344(8) Uani 1 d . .
C6A C 0.3205(2) 0.0902(3) 0.14920(12) 0.0335(8) Uani 1 d . .
C6B C 0.4115(2) 0.0772(3) 0.19175(12) 0.0365(8) Uani 1 d . .
C7 C 0.5161(2) 0.0657(3) 0.19480(13) 0.0436(8) Uani 1 d . .
H7 H 0.5419(2) 0.0662(3) 0.16508(13) 0.052 Uiso 1 calc R .
C8 C 0.5834(3) 0.0536(3) 0.24052(13) 0.0488(9) Uani 1 d . .
H8 H 0.6549(3) 0.0456(3) 0.24186(13) 0.059 Uiso 1 calc R .
C9 C 0.5483(2) 0.0530(3) 0.28421(13) 0.0495(9) Uani 1 d . .
H9 H 0.5954(2) 0.0447(3) 0.31546(13) 0.059 Uiso 1 calc R .
C10 C 0.4439(2) 0.0644(3) 0.28241(12) 0.0452(9) Uani 1 d . .
H10 H 0.4193(2) 0.0619(3) 0.31246(12) 0.054 Uiso 1 calc R .
C10A C 0.3754(2) 0.0794(3) 0.23689(11) 0.0343(8) Uani 1 d . .
C10B C 0.2633(2) 0.0933(3) 0.22440(11) 0.0319(8) Uani 1 d . .
C10C C 0.2333(2) 0.1010(3) 0.17177(11) 0.0307(7) Uani 1 d . .
C11 C 0.2190(2) 0.1005(3) 0.30906(11) 0.0334(8) Uani 1 d . .
C12 C 0.2644(2) 0.2243(3) 0.33207(12) 0.0425(8) Uani 1 d . .
H12 H 0.2769(2) 0.3028(3) 0.31221(12) 0.051 Uiso 1 calc R .
C13 C 0.2915(2) 0.2338(4) 0.38373(13) 0.0482(9) Uani 1 d . .
H13 H 0.3228(2) 0.3183(4) 0.39916(13) 0.058 Uiso 1 calc R .
C14 C 0.2729(2) 0.1199(4) 0.41279(13) 0.0495(9) Uani 1 d . .
H14 H 0.2915(2) 0.1260(4) 0.44819(13) 0.059 Uiso 1 calc R .
C15 C 0.2275(2) -0.0024(3) 0.39030(13) 0.0460(9) Uani 1 d . .
H15 H 0.2142(2) -0.0802(3) 0.41024(13) 0.055 Uiso 1 calc R .
C16 C 0.2011(2) -0.0124(3) 0.33849(12) 0.0389(8) Uani 1 d . .
H16 H 0.1704(2) -0.0975(3) 0.32323(12) 0.047 Uiso 1 calc R .
C17 C 0.0053(2) 0.0710(3) 0.25894(11) 0.0360(8) Uani 1 d . .
C18 C -0.0229(2) 0.1902(4) 0.28268(12) 0.0491(9) Uani 1 d . .
H18 H 0.0105(2) 0.2791(4) 0.28087(12) 0.059 Uiso 1 calc R .
C19 C -0.1004(3) 0.1796(4) 0.30918(14) 0.0653(11) Uani 1 d . .
H19 H -0.1205(3) 0.2617(4) 0.32509(14) 0.078 Uiso 1 calc R .
C20 C -0.1481(3) 0.0511(5) 0.31247(13) 0.0620(11) Uani 1 d . .
H20 H -0.2012(3) 0.0446(5) 0.33053(13) 0.074 Uiso 1 calc R .
C21 C -0.1192(3) -0.0685(4) 0.28968(13) 0.0569(10) Uani 1 d . .
H21 H -0.1517(3) -0.1577(4) 0.29229(13) 0.068 Uiso 1 calc R .
C22 C -0.0417(2) -0.0583(4) 0.26268(12) 0.0466(9) Uani 1 d . .
H22 H -0.0216(2) -0.1406(4) 0.24691(12) 0.056 Uiso 1 calc R .
C23 C -0.0524(2) 0.0504(4) 0.15391(11) 0.0403(8) Uani 1 d . .
C24 C -0.1370(3) 0.1327(4) 0.15868(13) 0.0564(10) Uani 1 d . .
H24 H -0.1264(3) 0.2237(4) 0.17433(13) 0.068 Uiso 1 calc R .
C25 C -0.2353(3) 0.0846(6) 0.14119(14) 0.0737(12) Uani 1 d . .
H25 H -0.2920(3) 0.1434(6) 0.14361(14) 0.088 Uiso 1 calc R .
C26 C -0.2512(3) -0.0479(6) 0.1203(2) 0.0769(13) Uani 1 d . .
H26 H -0.3194(3) -0.0812(6) 0.1086(2) 0.092 Uiso 1 calc R .
C27 C -0.1693(4) -0.1352(4) 0.11590(13) 0.0696(12) Uani 1 d . .
H27 H -0.1812(4) -0.2276(4) 0.10143(13) 0.084 Uiso 1 calc R .
C28 C -0.0686(3) -0.0845(4) 0.13321(12) 0.0529(9) Uani 1 d . .
H28 H -0.0118(3) -0.1431(4) 0.13067(12) 0.063 Uiso 1 calc R .
C29 C 0.0231(2) 0.2277(3) 0.06054(11) 0.0402(8) Uani 1 d . .
C30 C -0.0051(2) 0.3515(3) 0.09141(13) 0.0508(9) Uani 1 d . .
H30A H -0.0629(9) 0.4046(12) 0.0714(3) 0.076 Uiso 1 calc R .
H30B H 0.0540(5) 0.4154(11) 0.1011(6) 0.076 Uiso 1 calc R .
H30C H -0.0244(14) 0.3138(3) 0.1214(4) 0.076 Uiso 1 calc R .
C31 C -0.0715(2) 0.1340(3) 0.03950(12) 0.0468(9) Uani 1 d . .
H31A H -0.1193(7) 0.1872(7) 0.0137(5) 0.070 Uiso 1 calc R .
H31B H -0.1057(8) 0.1084(16) 0.0665(2) 0.070 Uiso 1 calc R .
H31C H -0.0497(3) 0.0468(9) 0.0249(6) 0.070 Uiso 1 calc R .
C32 C 0.0523(2) 0.2954(3) 0.01401(12) 0.0489(9) Uani 1 d . .
H32A H -0.0045(5) 0.3551(15) -0.0036(4) 0.073 Uiso 1 calc R .
H32B H 0.0660(13) 0.2196(3) -0.0083(3) 0.073 Uiso 1 calc R .
H32C H 0.1138(8) 0.3545(14) 0.02450(13) 0.073 Uiso 1 calc R .
C33 C 0.3843(2) 0.0614(3) 0.06733(12) 0.0438(9) Uani 1 d . .
C34 C 0.3389(3) 0.0506(4) 0.01083(13) 0.0704(11) Uani 1 d . .
H34A H 0.3932(4) 0.0240(23) -0.0065(2) 0.106 Uiso 1 calc R .
H34B H 0.3099(15) 0.1432(7) -0.0017(2) 0.106 Uiso 1 calc R .
H34C H 0.2849(12) -0.0222(16) 0.00470(14) 0.106 Uiso 1 calc R .
C35 C 0.4620(2) 0.1856(3) 0.07509(13) 0.0560(10) Uani 1 d . .
H35A H 0.4862(11) 0.2034(14) 0.11093(13) 0.084 Uiso 1 calc R .
H35B H 0.4287(5) 0.2719(6) 0.0589(6) 0.084 Uiso 1 calc R .
H35C H 0.5203(7) 0.1605(9) 0.0604(6) 0.084 Uiso 1 calc R .
C36 C 0.4343(2) -0.0849(3) 0.08228(13) 0.0560(10) Uani 1 d . .
H36A H 0.4573(14) -0.0896(9) 0.11870(14) 0.084 Uiso 1 calc R .
H36B H 0.4933(10) -0.0975(9) 0.0667(6) 0.084 Uiso 1 calc R .
H36C H 0.3841(5) -0.1609(3) 0.0710(7) 0.084 Uiso 1 calc R .
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'
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
C10B C1 C2 117.3(3) . . yes
C10B C1 C11 122.1(3) . . yes
C2 C1 C11 120.6(3) . . yes
C3 C2 C1 122.2(3) . . yes
C3 C2 C17 119.8(3) . . yes
C1 C2 C17 118.0(3) . . yes
C2 C3 C3A 120.7(3) . . yes
C2 C3 C23 116.6(3) . . yes
C3A C3 C23 121.8(3) . . yes
C10C C3A C3 114.6(3) . . yes
C10C C3A C4 114.9(2) . . yes
C3 C3A C4 130.4(3) . . yes
C5 C4 C3A 115.9(3) . . yes
C5 C4 C29 117.3(3) . . yes
C3A C4 C29 125.8(3) . . yes
C4 C5 C6 128.0(3) . . yes
C4 C5 H5 116.0(2) . . ?
C6 C5 H5 116.0(2) . . ?
C6A C6 C5 115.8(3) . . yes
C6A C6 C33 124.2(3) . . yes
C5 C6 C33 119.9(3) . . yes
C6 C6A C10C 117.3(3) . . yes
C6 C6A C6B 137.1(3) . . yes
C10C C6A C6B 105.5(3) . . yes
C7 C6B C10A 118.4(3) . . yes
C7 C6B C6A 133.8(3) . . yes
C10A C6B C6A 107.8(2) . . yes
C8 C7 C6B 120.8(3) . . yes
C8 C7 H7 119.6(2) . . ?
C6B C7 H7 119.6(2) . . ?
C9 C8 C7 120.9(3) . . yes
C9 C8 H8 119.5(2) . . ?
C7 C8 H8 119.5(2) . . ?
C8 C9 C10 119.7(3) . . yes
C8 C9 H9 120.1(2) . . ?
C10 C9 H9 120.1(2) . . ?
C10A C10 C9 120.1(3) . . yes
C10A C10 H10 119.9(2) . . ?
C9 C10 H10 119.9(2) . . ?
C10 C10A C6B 120.0(3) . . yes
C10 C10A C10B 131.3(3) . . yes
C6B C10A C10B 108.6(3) . . yes
C1 C10B C10C 120.5(3) . . yes
C1 C10B C10A 132.4(3) . . yes
C10C C10B C10A 107.0(3) . . yes
C10B C10C C3A 123.3(3) . . yes
C10B C10C C6A 111.1(3) . . yes
C3A C10C C6A 125.6(3) . . yes
C16 C11 C12 119.0(3) . . yes
C16 C11 C1 121.9(3) . . yes
C12 C11 C1 119.1(3) . . yes
C13 C12 C11 120.5(3) . . yes
C13 C12 H12 119.7(2) . . ?
C11 C12 H12 119.7(2) . . ?
C14 C13 C12 119.9(3) . . yes
C14 C13 H13 120.1(2) . . ?
C12 C13 H13 120.1(2) . . ?
C15 C14 C13 119.9(3) . . yes
C15 C14 H14 120.1(2) . . ?
C13 C14 H14 120.1(2) . . ?
C14 C15 C16 120.3(3) . . yes
C14 C15 H15 119.9(2) . . ?
C16 C15 H15 119.9(2) . . ?
C11 C16 C15 120.5(3) . . yes
C11 C16 H16 119.8(2) . . ?
C15 C16 H16 119.8(2) . . ?
C22 C17 C18 119.9(3) . . yes
C22 C17 C2 121.3(3) . . yes
C18 C17 C2 118.8(3) . . yes
C17 C18 C19 119.8(3) . . yes
C17 C18 H18 120.1(2) . . ?
C19 C18 H18 120.1(2) . . ?
C20 C19 C18 120.3(3) . . yes
C20 C19 H19 119.8(2) . . ?
C18 C19 H19 119.8(2) . . ?
C19 C20 C21 120.2(3) . . yes
C19 C20 H20 119.9(2) . . ?
C21 C20 H20 119.9(2) . . ?
C20 C21 C22 119.7(3) . . yes
C20 C21 H21 120.1(2) . . ?
C22 C21 H21 120.1(2) . . ?
C17 C22 C21 120.0(3) . . yes
C17 C22 H22 120.0(2) . . ?
C21 C22 H22 120.0(2) . . ?
C28 C23 C24 118.9(3) . . yes
C28 C23 C3 117.6(3) . . yes
C24 C23 C3 123.0(3) . . yes
C25 C24 C23 121.2(4) . . yes
C25 C24 H24 119.4(3) . . ?
C23 C24 H24 119.4(2) . . ?
C26 C25 C24 119.8(4) . . yes
C26 C25 H25 120.1(2) . . ?
C24 C25 H25 120.1(3) . . ?
C25 C26 C27 121.1(4) . . yes
C25 C26 H26 119.5(2) . . ?
C27 C26 H26 119.5(3) . . ?
C26 C27 C28 119.0(4) . . yes
C26 C27 H27 120.5(3) . . ?
C28 C27 H27 120.5(3) . . ?
C23 C28 C27 120.0(3) . . yes
C23 C28 H28 120.0(2) . . ?
C27 C28 H28 120.0(3) . . ?
C30 C29 C31 111.0(2) . . yes
C30 C29 C32 106.4(2) . . yes
C31 C29 C32 104.8(2) . . yes
C30 C29 C4 108.3(2) . . yes
C31 C29 C4 115.0(2) . . yes
C32 C29 C4 111.1(2) . . yes
C29 C30 H30A 109.5(2) . . ?
C29 C30 H30B 109.5(2) . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5(2) . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5(2) . . ?
C29 C31 H31B 109.5(2) . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5(2) . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5(2) . . ?
C29 C32 H32B 109.5(2) . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5(2) . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C33 C36 109.2(2) . . yes
C6 C33 C34 112.4(3) . . yes
C36 C33 C34 105.3(3) . . yes
C6 C33 C35 109.6(2) . . yes
C36 C33 C35 113.2(3) . . yes
C34 C33 C35 107.2(3) . . yes
C33 C34 H34A 109.5(2) . . ?
C33 C34 H34B 109.5(2) . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5(2) . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5(2) . . ?
C33 C35 H35B 109.5(2) . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5(2) . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5(2) . . ?
C33 C36 H36B 109.5(2) . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5(2) . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C10B 1.384(4) . yes
C1 C2 1.429(4) . yes
C1 C11 1.491(4) . yes
C2 C3 1.392(4) . yes
C2 C17 1.505(4) . yes
C3 C3A 1.445(4) . yes
C3 C23 1.486(4) . yes
C3A C10C 1.417(4) . yes
C3A C4 1.447(4) . yes
C4 C5 1.380(4) . yes
C4 C29 1.560(4) . yes
C5 C6 1.417(4) . yes
C5 H5 0.95 . ?
C6 C6A 1.384(4) . yes
C6 C33 1.535(4) . yes
C6A C10C 1.433(4) . yes
C6A C6B 1.497(4) . yes
C6B C7 1.384(4) . yes
C6B C10A 1.422(4) . yes
C7 C8 1.380(4) . yes
C7 H7 0.95 . ?
C8 C9 1.377(4) . yes
C8 H8 0.95 . ?
C9 C10 1.388(4) . yes
C9 H9 0.95 . ?
C10 C10A 1.386(4) . yes
C10 H10 0.95 . ?
C10A C10B 1.467(4) . yes
C10B C10C 1.413(4) . yes
C11 C16 1.381(4) . yes
C11 C12 1.393(4) . yes
C12 C13 1.387(4) . yes
C12 H12 0.95 . ?
C13 C14 1.385(4) . yes
C13 H13 0.95 . ?
C14 C15 1.376(4) . yes
C14 H14 0.95 . ?
C15 C16 1.391(4) . yes
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C22 1.377(4) . yes
C17 C18 1.384(4) . yes
C18 C19 1.390(4) . yes
C18 H18 0.95 . ?
C19 C20 1.372(5) . yes
C19 H19 0.95 . ?
C20 C21 1.377(5) . yes
C20 H20 0.95 . ?
C21 C22 1.399(4) . yes
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C23 C28 1.382(4) . yes
C23 C24 1.396(4) . yes
C24 C25 1.371(5) . yes
C24 H24 0.95 . ?
C25 C26 1.363(5) . yes
C25 H25 0.95 . ?
C26 C27 1.390(5) . yes
C26 H26 0.95 . ?
C27 C28 1.408(5) . yes
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 C30 1.528(4) . yes
C29 C31 1.544(4) . yes
C29 C32 1.547(4) . yes
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C36 1.540(4) . yes
C33 C34 1.540(4) . yes
C33 C35 1.541(4) . yes
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
