#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/51/4025167.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_4025167
loop_
_publ_author_name
'Eric Gagnon'
'Shira D. Halperin'
'Valérie Métivaud'
'Kenneth E. Maly'
'James D. Wuest'
_publ_contact_author_address
;
Département de Chimie
Université de Montréal, CP 6128, succ. Centre-ville
Montréal, Québec
Canada
H3C 3J7
;
_publ_contact_author_email       james.d.wuest@umontreal.ca
_publ_contact_author_name
;
Wuest, James D.
;
_publ_contact_author_phone       '+1 514 340 5178'
_publ_section_title
;
 Tampering with Molecular Cohesion in Crystals of Hexaphenylbenzenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              399
_journal_page_last               406
_journal_paper_doi               10.1021/jo902175u
_journal_volume                  75
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C46 H38'
_chemical_formula_sum            'C46 H38'
_chemical_formula_weight         590.76
_chemical_melting_point          555
_chemical_name_common
1-(2,6-Diethylphenyl)-2,3,4,5,6-pentaphenylbenzene
_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
_cell_angle_beta                 98.217(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3918(2)
_cell_length_b                   11.7268(2)
_cell_length_c                   23.2394(5)
_cell_measurement_reflns_used    25700
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.77
_cell_measurement_theta_min      3.83
_cell_volume                     3342.39(11)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55091
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         3.83
_diffrn_standards_decay_%        1.80
_diffrn_standards_interval_time  900
_diffrn_standards_number         342
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.8594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0529
_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)+(0.0747P)²+1.5737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                5193
_reflns_number_total             5529
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo902175u_si_004.cif
_cod_data_source_block           compound_3d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (150
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (90 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025167
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
C1 C 0.50741(12) 0.79413(13) 0.17171(8) 0.0293(4) Uani 1 1 d . . .
C2 C 0.53223(12) 0.87335(13) 0.21752(7) 0.0288(4) Uani 1 1 d . . .
C3 C 0.51419(12) 0.84533(13) 0.27413(7) 0.0290(4) Uani 1 1 d . . .
C4 C 0.47114(12) 0.73769(13) 0.28541(7) 0.0290(4) Uani 1 1 d . . .
C5 C 0.44794(12) 0.65801(13) 0.23981(8) 0.0292(4) Uani 1 1 d . . .
C6 C 0.46602(12) 0.68624(13) 0.18379(8) 0.0304(4) Uani 1 1 d . . .
C7 C 0.52709(14) 0.81959(13) 0.11047(8) 0.0319(4) Uani 1 1 d . . .
C8 C 0.63315(14) 0.81205(14) 0.09666(8) 0.0363(4) Uani 1 1 d . . .
C9 C 0.64989(18) 0.82942(17) 0.03914(10) 0.0477(5) Uani 1 1 d . . .
H9 H 0.7216 0.8249 0.0294 0.057 Uiso 1 1 calc R . .
C10 C 0.5644(2) 0.85288(18) -0.00333(10) 0.0557(6) Uani 1 1 d . . .
H10 H 0.5772 0.8640 -0.0423 0.067 Uiso 1 1 calc R . .
C11 C 0.46072(19) 0.86045(17) 0.00992(9) 0.0503(5) Uani 1 1 d . . .
H11 H 0.4023 0.8771 -0.0200 0.060 Uiso 1 1 calc R . .
C12 C 0.43927(15) 0.84419(14) 0.06648(8) 0.0386(4) Uani 1 1 d . . .
C13 C 0.72961(14) 0.78199(17) 0.14092(9) 0.0452(5) Uani 1 1 d . . .
H13A H 0.7492 0.7013 0.1355 0.054 Uiso 1 1 calc R . .
H13B H 0.7085 0.7893 0.1803 0.054 Uiso 1 1 calc R . .
C14 C 0.82895(18) 0.8555(2) 0.13761(13) 0.0709(7) Uani 1 1 d . . .
H14A H 0.8580 0.8392 0.1014 0.106 Uiso 1 1 calc R . .
H14B H 0.8848 0.8388 0.1708 0.106 Uiso 1 1 calc R . .
H14C H 0.8084 0.9361 0.1384 0.106 Uiso 1 1 calc R . .
C15 C 0.32378(16) 0.85797(18) 0.07990(10) 0.0495(5) Uani 1 1 d . . .
H15A H 0.3129 0.9389 0.0899 0.059 Uiso 1 1 calc R . .
H15B H 0.3161 0.8119 0.1148 0.059 Uiso 1 1 calc R . .
C16 C 0.2335(2) 0.8239(3) 0.03171(13) 0.0814(8) Uani 1 1 d . . .
H16A H 0.2332 0.8760 -0.0013 0.122 Uiso 1 1 calc R . .
H16B H 0.1630 0.8280 0.0461 0.122 Uiso 1 1 calc R . .
H16C H 0.2460 0.7458 0.0192 0.122 Uiso 1 1 calc R . .
C17 C 0.43767(15) 0.60099(14) 0.13592(8) 0.0360(4) Uani 1 1 d . . .
C18 C 0.51780(18) 0.54484(15) 0.11074(9) 0.0454(5) Uani 1 1 d . . .
H18 H 0.5925 0.5625 0.1226 0.055 Uiso 1 1 calc R . .
C19 C 0.4885(2) 0.46273(17) 0.06819(10) 0.0599(6) Uani 1 1 d . . .
H19 H 0.5433 0.4232 0.0514 0.072 Uiso 1 1 calc R . .
C20 C 0.3795(2) 0.43857(18) 0.05026(10) 0.0645(7) Uani 1 1 d . . .
H20 H 0.3599 0.3833 0.0207 0.077 Uiso 1 1 calc R . .
C21 C 0.3000(2) 0.49340(18) 0.07466(10) 0.0563(6) Uani 1 1 d . . .
H21 H 0.2254 0.4765 0.0621 0.068 Uiso 1 1 calc R . .
C22 C 0.32871(16) 0.57367(16) 0.11776(9) 0.0441(5) Uani 1 1 d . . .
H22 H 0.2734 0.6107 0.1352 0.053 Uiso 1 1 calc R . .
C23 C 0.40345(13) 0.54273(13) 0.25194(8) 0.0321(4) Uani 1 1 d . . .
C24 C 0.46118(15) 0.44416(15) 0.24346(9) 0.0394(4) Uani 1 1 d . . .
H24 H 0.5293 0.4496 0.2294 0.047 Uiso 1 1 calc R . .
C25 C 0.42066(17) 0.33783(15) 0.25531(9) 0.0463(5) Uani 1 1 d . . .
H25 H 0.4614 0.2711 0.2497 0.056 Uiso 1 1 calc R . .
C26 C 0.32173(17) 0.32863(16) 0.27521(9) 0.0473(5) Uani 1 1 d . . .
H26 H 0.2945 0.2558 0.2838 0.057 Uiso 1 1 calc R . .
C27 C 0.26221(15) 0.42558(16) 0.28266(9) 0.0439(5) Uani 1 1 d . . .
H27 H 0.1930 0.4194 0.2955 0.053 Uiso 1 1 calc R . .
C28 C 0.30319(14) 0.53185(15) 0.27150(8) 0.0375(4) Uani 1 1 d . . .
H28 H 0.2622 0.5982 0.2773 0.045 Uiso 1 1 calc R . .
C29 C 0.44795(14) 0.70642(14) 0.34437(8) 0.0334(4) Uani 1 1 d . . .
C30 C 0.50663(16) 0.61988(16) 0.37556(9) 0.0438(5) Uani 1 1 d . . .
H30 H 0.5656 0.5849 0.3603 0.053 Uiso 1 1 calc R . .
C31 C 0.4805(2) 0.58441(19) 0.42800(10) 0.0601(6) Uani 1 1 d . . .
H31 H 0.5217 0.5256 0.4489 0.072 Uiso 1 1 calc R . .
C32 C 0.3943(2) 0.6338(2) 0.45063(11) 0.0687(7) Uani 1 1 d . . .
H32 H 0.3751 0.6079 0.4865 0.082 Uiso 1 1 calc R . .
C33 C 0.33642(19) 0.72098(18) 0.42072(11) 0.0582(6) Uani 1 1 d . . .
H33 H 0.2780 0.7562 0.4364 0.070 Uiso 1 1 calc R . .
C34 C 0.36289(15) 0.75704(15) 0.36842(9) 0.0401(4) Uani 1 1 d . . .
H34 H 0.3227 0.8174 0.3483 0.048 Uiso 1 1 calc R . .
C35 C 0.53731(13) 0.92805(14) 0.32365(8) 0.0323(4) Uani 1 1 d . . .
C36 C 0.61330(16) 0.90142(17) 0.37184(9) 0.0435(5) Uani 1 1 d . . .
H36 H 0.6534 0.8323 0.3723 0.052 Uiso 1 1 calc R . .
C37 C 0.63106(19) 0.9744(2) 0.41902(10) 0.0569(6) Uani 1 1 d . . .
H37 H 0.6839 0.9555 0.4514 0.068 Uiso 1 1 calc R . .
C38 C 0.5724(2) 1.07467(19) 0.41935(10) 0.0574(6) Uani 1 1 d . . .
H38 H 0.5839 1.1241 0.4520 0.069 Uiso 1 1 calc R . .
C39 C 0.49699(18) 1.10235(17) 0.37169(10) 0.0514(5) Uani 1 1 d . . .
H39 H 0.4567 1.1713 0.3715 0.062 Uiso 1 1 calc R . .
C40 C 0.48006(15) 1.02970(15) 0.32423(8) 0.0389(4) Uani 1 1 d . . .
H40 H 0.4284 1.0498 0.2916 0.047 Uiso 1 1 calc R . .
C41 C 0.57993(13) 0.98708(14) 0.20588(8) 0.0329(4) Uani 1 1 d . . .
C42 C 0.68408(15) 1.01660(17) 0.23255(9) 0.0429(5) Uani 1 1 d . . .
H42 H 0.7250 0.9642 0.2582 0.051 Uiso 1 1 calc R . .
C43 C 0.72867(18) 1.12214(19) 0.22197(11) 0.0552(6) Uani 1 1 d . . .
H43 H 0.8003 1.1410 0.2397 0.066 Uiso 1 1 calc R . .
C44 C 0.6691(2) 1.19921(18) 0.18583(11) 0.0604(6) Uani 1 1 d . . .
H44 H 0.6990 1.2718 0.1793 0.072 Uiso 1 1 calc R . .
C45 C 0.5659(2) 1.17127(17) 0.15910(10) 0.0554(6) Uani 1 1 d . . .
H45 H 0.5250 1.2244 0.1339 0.066 Uiso 1 1 calc R . .
C46 C 0.52147(16) 1.06542(15) 0.16900(8) 0.0420(4) Uani 1 1 d . . .
H46 H 0.4504 1.0465 0.1503 0.050 Uiso 1 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 0.0181 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'
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
C6 C1 C2 119.11(16) . . y
C6 C1 C7 118.60(14) . . y
C2 C1 C7 122.26(14) . . y
C3 C2 C1 120.34(14) . . y
C3 C2 C41 119.80(14) . . y
C1 C2 C41 119.85(15) . . y
C2 C3 C4 119.92(15) . . y
C2 C3 C35 121.90(14) . . y
C4 C3 C35 118.17(15) . . y
C3 C4 C5 119.69(15) . . y
C3 C4 C29 121.39(15) . . y
C5 C4 C29 118.92(14) . . y
C6 C5 C4 120.13(15) . . y
C6 C5 C23 120.14(15) . . y
C4 C5 C23 119.73(15) . . y
C5 C6 C1 120.79(15) . . y
C5 C6 C17 118.90(14) . . y
C1 C6 C17 120.29(16) . . y
C8 C7 C12 119.91(17) . . y
C8 C7 C1 119.20(15) . . y
C12 C7 C1 120.79(15) . . y
C9 C8 C7 118.89(18) . . y
C9 C8 C13 118.48(17) . . y
C7 C8 C13 122.60(17) . . y
C10 C9 C8 120.9(2) . . y
C10 C9 H9 119.5 . . y
C8 C9 H9 119.5 . . y
C11 C10 C9 120.4(2) . . y
C11 C10 H10 119.8 . . y
C9 C10 H10 119.8 . . y
C10 C11 C12 121.13(19) . . y
C10 C11 H11 119.4 . . y
C12 C11 H11 119.4 . . y
C11 C12 C7 118.72(18) . . y
C11 C12 C15 119.56(17) . . y
C7 C12 C15 121.68(18) . . y
C8 C13 C14 113.86(19) . . y
C8 C13 H13A 108.8 . . y
C14 C13 H13A 108.8 . . y
C8 C13 H13B 108.8 . . y
C14 C13 H13B 108.8 . . y
H13A C13 H13B 107.7 . . y
C13 C14 H14A 109.5 . . y
C13 C14 H14B 109.5 . . y
H14A C14 H14B 109.5 . . y
C13 C14 H14C 109.5 . . y
H14A C14 H14C 109.5 . . y
H14B C14 H14C 109.5 . . y
C12 C15 C16 116.0(2) . . y
C12 C15 H15A 108.3 . . y
C16 C15 H15A 108.3 . . y
C12 C15 H15B 108.3 . . y
C16 C15 H15B 108.3 . . y
H15A C15 H15B 107.4 . . y
C15 C16 H16A 109.5 . . y
C15 C16 H16B 109.5 . . y
H16A C16 H16B 109.5 . . y
C15 C16 H16C 109.5 . . y
H16A C16 H16C 109.5 . . y
H16B C16 H16C 109.5 . . y
C18 C17 C22 118.93(17) . . y
C18 C17 C6 121.53(16) . . y
C22 C17 C6 119.48(17) . . y
C17 C18 C19 119.9(2) . . y
C17 C18 H18 120.1 . . y
C19 C18 H18 120.1 . . y
C20 C19 C18 120.0(2) . . y
C20 C19 H19 120.0 . . y
C18 C19 H19 120.0 . . y
C21 C20 C19 120.6(2) . . y
C21 C20 H20 119.7 . . y
C19 C20 H20 119.7 . . y
C20 C21 C22 119.7(2) . . y
C20 C21 H21 120.2 . . y
C22 C21 H21 120.2 . . y
C21 C22 C17 120.9(2) . . y
C21 C22 H22 119.6 . . y
C17 C22 H22 119.6 . . y
C24 C23 C28 118.25(15) . . y
C24 C23 C5 120.83(15) . . y
C28 C23 C5 120.92(15) . . y
C25 C24 C23 120.81(17) . . y
C25 C24 H24 119.6 . . y
C23 C24 H24 119.6 . . y
C26 C25 C24 120.19(18) . . y
C26 C25 H25 119.9 . . y
C24 C25 H25 119.9 . . y
C25 C26 C27 119.73(17) . . y
C25 C26 H26 120.1 . . y
C27 C26 H26 120.1 . . y
C26 C27 C28 120.10(17) . . y
C26 C27 H27 120.0 . . y
C28 C27 H27 120.0 . . y
C27 C28 C23 120.90(17) . . y
C27 C28 H28 119.6 . . y
C23 C28 H28 119.6 . . y
C30 C29 C34 118.08(17) . . y
C30 C29 C4 120.35(15) . . y
C34 C29 C4 121.45(15) . . y
C31 C30 C29 120.85(18) . . y
C31 C30 H30 119.6 . . y
C29 C30 H30 119.6 . . y
C30 C31 C32 120.31(19) . . y
C30 C31 H31 119.8 . . y
C32 C31 H31 119.8 . . y
C33 C32 C31 119.6(2) . . y
C33 C32 H32 120.2 . . y
C31 C32 H32 120.2 . . y
C34 C33 C32 120.20(19) . . y
C34 C33 H33 119.9 . . y
C32 C33 H33 119.9 . . y
C33 C34 C29 120.98(17) . . y
C33 C34 H34 119.5 . . y
C29 C34 H34 119.5 . . y
C40 C35 C36 118.21(16) . . y
C40 C35 C3 121.37(15) . . y
C36 C35 C3 120.34(15) . . y
C37 C36 C35 120.78(18) . . y
C37 C36 H36 119.6 . . y
C35 C36 H36 119.6 . . y
C38 C37 C36 120.40(19) . . y
C38 C37 H37 119.8 . . y
C36 C37 H37 119.8 . . y
C39 C38 C37 119.41(19) . . y
C39 C38 H38 120.3 . . y
C37 C38 H38 120.3 . . y
C38 C39 C40 120.10(19) . . y
C38 C39 H39 119.9 . . y
C40 C39 H39 119.9 . . y
C39 C40 C35 121.08(17) . . y
C39 C40 H40 119.5 . . y
C35 C40 H40 119.5 . . y
C46 C41 C42 118.61(16) . . y
C46 C41 C2 121.07(15) . . y
C42 C41 C2 120.32(16) . . y
C43 C42 C41 120.6(2) . . y
C43 C42 H42 119.7 . . y
C41 C42 H42 119.7 . . y
C44 C43 C42 120.02(19) . . y
C44 C43 H43 120.0 . . y
C42 C43 H43 120.0 . . y
C43 C44 C45 120.11(18) . . y
C43 C44 H44 119.9 . . y
C45 C44 H44 119.9 . . y
C44 C45 C46 120.1(2) . . y
C44 C45 H45 120.0 . . y
C46 C45 H45 120.0 . . y
C41 C46 C45 120.62(18) . . y
C41 C46 H46 119.7 . . y
C45 C46 H46 119.7 . . y
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 C6 1.409(2) . y
C1 C2 1.413(2) . y
C1 C7 1.508(3) . y
C2 C3 1.405(3) . y
C2 C41 1.499(2) . y
C3 C4 1.409(2) . y
C3 C35 1.501(2) . y
C4 C5 1.411(2) . y
C4 C29 1.486(3) . y
C5 C6 1.392(3) . y
C5 C23 1.502(2) . y
C6 C17 1.499(2) . y
C7 C8 1.400(2) . y
C7 C12 1.412(2) . y
C8 C9 1.397(3) . y
C8 C13 1.503(3) . y
C9 C10 1.369(3) . y
C9 H9 0.9500 . y
C10 C11 1.366(3) . y
C10 H10 0.9500 . y
C11 C12 1.391(3) . y
C11 H11 0.9500 . y
C12 C15 1.516(3) . y
C13 C14 1.514(3) . y
C13 H13A 0.9900 . y
C13 H13B 0.9900 . y
C14 H14A 0.9800 . y
C14 H14B 0.9800 . y
C14 H14C 0.9800 . y
C15 C16 1.519(3) . y
C15 H15A 0.9900 . y
C15 H15B 0.9900 . y
C16 H16A 0.9800 . y
C16 H16B 0.9800 . y
C16 H16C 0.9800 . y
C17 C18 1.389(3) . y
C17 C22 1.393(3) . y
C18 C19 1.391(3) . y
C18 H18 0.9500 . y
C19 C20 1.384(4) . y
C19 H19 0.9500 . y
C20 C21 1.366(4) . y
C20 H20 0.9500 . y
C21 C22 1.383(3) . y
C21 H21 0.9500 . y
C22 H22 0.9500 . y
C23 C24 1.388(2) . y
C23 C28 1.388(2) . y
C24 C25 1.387(3) . y
C24 H24 0.9500 . y
C25 C26 1.375(3) . y
C25 H25 0.9500 . y
C26 C27 1.379(3) . y
C26 H26 0.9500 . y
C27 C28 1.384(2) . y
C27 H27 0.9500 . y
C28 H28 0.9500 . y
C29 C30 1.391(2) . y
C29 C34 1.394(2) . y
C30 C31 1.370(3) . y
C30 H30 0.9500 . y
C31 C32 1.383(3) . y
C31 H31 0.9500 . y
C32 C33 1.378(3) . y
C32 H32 0.9500 . y
C33 C34 1.370(3) . y
C33 H33 0.9500 . y
C34 H34 0.9500 . y
C35 C40 1.388(2) . y
C35 C36 1.392(3) . y
C36 C37 1.383(3) . y
C36 H36 0.9500 . y
C37 C38 1.383(3) . y
C37 H37 0.9500 . y
C38 C39 1.382(3) . y
C38 H38 0.9500 . y
C39 C40 1.386(3) . y
C39 H39 0.9500 . y
C40 H40 0.9500 . y
C41 C46 1.388(3) . y
C41 C42 1.393(2) . y
C42 C43 1.392(3) . y
C42 H42 0.9500 . y
C43 C44 1.375(4) . y
C43 H43 0.9500 . y
C44 C45 1.379(3) . y
C44 H44 0.9500 . y
C45 C46 1.390(3) . y
C45 H45 0.9500 . y
C46 H46 0.9500 . y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659127
2 PubChem 44633682
