#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/33/1503392.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_1503392
loop_
_publ_author_name
'Gagnon, Eric'
'Rochefort, Alain'
'Métivaud, Valérie'
'Wuest, James D.'
_publ_section_title
;
 Hexaphenylbenzenes as potential acetylene sponges.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              380
_journal_page_last               383
_journal_paper_doi               10.1021/ol902723q
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C46 H30, C7 H8'
_chemical_formula_sum            'C53 H38'
_chemical_formula_weight         674.83
_chemical_name_common
'1-(3,5-Diethynylphenyl)-2,3,4,5,6-pentaphenylbenzene solvate'
_chemical_name_systematic
; 
1-(3,5-Diethynylphenyl)-2,3,4,5,6-pentaphenylbenzene, toluene solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                91.379(2)
_cell_angle_beta                 98.081(2)
_cell_angle_gamma                95.229(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9507(6)
_cell_length_b                   12.4620(6)
_cell_length_c                   13.2343(7)
_cell_measurement_reflns_used    23278
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.89
_cell_measurement_theta_min      3.38
_cell_volume                     1941.93(17)
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.056
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42170
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_correction_T_min  0.8631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+0.3783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                6454
_reflns_number_total             6998
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ol902723q_si_002.cif
_cod_data_source_block           749349
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (112
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (172 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1503392
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 0.54602(9) 0.14879(8) 0.26211(7) 0.0300(2) Uani 1 1 d . . .
C2 C 0.46600(9) 0.22308(8) 0.23712(7) 0.0307(2) Uani 1 1 d . . .
C3 C 0.50126(9) 0.33413(8) 0.24433(7) 0.0306(2) Uani 1 1 d . . .
C4 C 0.61614(9) 0.37040(8) 0.27446(7) 0.0303(2) Uani 1 1 d . . .
C5 C 0.69602(9) 0.29549(8) 0.29965(8) 0.0313(2) Uani 1 1 d . . .
C6 C 0.66019(9) 0.18467(8) 0.29459(8) 0.0312(2) Uani 1 1 d . . .
C7 C 0.50984(8) 0.03010(8) 0.25380(8) 0.0298(2) Uani 1 1 d . . .
C8 C 0.50176(9) -0.02835(8) 0.34100(8) 0.0316(2) Uani 1 1 d . . .
H8 H 0.5160 0.0077 0.4062 0.038 Uiso 1 1 calc R . .
C9 C 0.47283(9) -0.13978(8) 0.33356(8) 0.0316(2) Uani 1 1 d . . .
C10 C 0.44960(9) -0.19242(8) 0.23787(8) 0.0322(2) Uani 1 1 d . . .
H10 H 0.4301 -0.2682 0.2325 0.039 Uiso 1 1 calc R . .
C11 C 0.45503(9) -0.13397(8) 0.15005(8) 0.0317(2) Uani 1 1 d . . .
C12 C 0.48638(9) -0.02296(8) 0.15858(8) 0.0319(2) Uani 1 1 d . . .
H12 H 0.4917 0.0166 0.0987 0.038 Uiso 1 1 calc R . .
C13 C 0.46727(10) -0.20095(9) 0.42366(8) 0.0361(2) Uani 1 1 d . . .
C14 C 0.46205(12) -0.25328(10) 0.49684(9) 0.0450(3) Uani 1 1 d . . .
H14 H 0.4579 -0.2952 0.5555 0.054 Uiso 1 1 calc R . .
C15 C 0.42582(10) -0.18859(9) 0.05158(8) 0.0368(3) Uani 1 1 d . . .
C16 C 0.39793(12) -0.23499(10) -0.02873(9) 0.0467(3) Uani 1 1 d . . .
H16 H 0.3756 -0.2721 -0.0930 0.056 Uiso 1 1 calc R . .
C17 C 0.34300(9) 0.18558(8) 0.20674(9) 0.0369(3) Uani 1 1 d . . .
C18 C 0.27023(11) 0.17933(10) 0.28002(11) 0.0486(3) Uani 1 1 d . . .
H18 H 0.2991 0.1970 0.3496 0.058 Uiso 1 1 calc R . .
C19 C 0.15550(12) 0.14736(13) 0.25203(14) 0.0642(4) Uani 1 1 d . . .
H19 H 0.1062 0.1437 0.3025 0.077 Uiso 1 1 calc R . .
C20 C 0.11291(12) 0.12105(13) 0.15177(15) 0.0691(5) Uani 1 1 d . . .
H20 H 0.0344 0.0990 0.1330 0.083 Uiso 1 1 calc R . .
C21 C 0.18420(13) 0.12667(13) 0.07855(13) 0.0663(4) Uani 1 1 d . . .
H21 H 0.1547 0.1085 0.0092 0.080 Uiso 1 1 calc R . .
C22 C 0.29901(11) 0.15880(11) 0.10569(10) 0.0494(3) Uani 1 1 d . . .
H22 H 0.3478 0.1625 0.0548 0.059 Uiso 1 1 calc R . .
C23 C 0.41494(9) 0.41316(8) 0.22149(8) 0.0339(2) Uani 1 1 d . . .
C24 C 0.37872(10) 0.47004(9) 0.30034(10) 0.0429(3) Uani 1 1 d . . .
H24 H 0.4096 0.4596 0.3692 0.051 Uiso 1 1 calc R . .
C25 C 0.29712(12) 0.54240(10) 0.27874(13) 0.0546(4) Uani 1 1 d . . .
H25 H 0.2721 0.5808 0.3330 0.066 Uiso 1 1 calc R . .
C26 C 0.25256(11) 0.55858(11) 0.17925(14) 0.0589(4) Uani 1 1 d . . .
H26 H 0.1968 0.6079 0.1647 0.071 Uiso 1 1 calc R . .
C27 C 0.28903(13) 0.50324(12) 0.10107(12) 0.0591(4) Uani 1 1 d . . .
H27 H 0.2590 0.5151 0.0323 0.071 Uiso 1 1 calc R . .
C28 C 0.36915(11) 0.43034(10) 0.12157(10) 0.0472(3) Uani 1 1 d . . .
H28 H 0.3930 0.3918 0.0669 0.057 Uiso 1 1 calc R . .
C29 C 0.65218(9) 0.48877(8) 0.27959(9) 0.0352(2) Uani 1 1 d . . .
C30 C 0.68992(11) 0.54325(10) 0.37252(11) 0.0479(3) Uani 1 1 d . . .
H30 H 0.6963 0.5049 0.4339 0.057 Uiso 1 1 calc R . .
C31 C 0.71843(12) 0.65457(12) 0.37547(14) 0.0627(4) Uani 1 1 d . . .
H31 H 0.7439 0.6918 0.4392 0.075 Uiso 1 1 calc R . .
C32 C 0.71002(12) 0.71090(11) 0.28719(15) 0.0635(4) Uani 1 1 d . . .
H32 H 0.7289 0.7867 0.2899 0.076 Uiso 1 1 calc R . .
C33 C 0.67409(12) 0.65697(11) 0.19494(13) 0.0579(4) Uani 1 1 d . . .
H33 H 0.6693 0.6955 0.1337 0.069 Uiso 1 1 calc R . .
C34 C 0.64496(11) 0.54691(10) 0.19088(10) 0.0438(3) Uani 1 1 d . . .
H34 H 0.6197 0.5105 0.1267 0.053 Uiso 1 1 calc R . .
C35 C 0.81931(9) 0.33232(8) 0.32867(9) 0.0356(2) Uani 1 1 d . . .
C36 C 0.87145(11) 0.33178(11) 0.42942(10) 0.0497(3) Uani 1 1 d . . .
H36 H 0.8278 0.3094 0.4812 0.060 Uiso 1 1 calc R . .
C37 C 0.98626(12) 0.36357(13) 0.45507(12) 0.0623(4) Uani 1 1 d . . .
H37 H 1.0207 0.3635 0.5243 0.075 Uiso 1 1 calc R . .
C38 C 1.05060(12) 0.39517(12) 0.38071(13) 0.0605(4) Uani 1 1 d . . .
H38 H 1.1296 0.4158 0.3983 0.073 Uiso 1 1 calc R . .
C39 C 1.00014(12) 0.39676(12) 0.28095(13) 0.0591(4) Uani 1 1 d . . .
H39 H 1.0443 0.4194 0.2296 0.071 Uiso 1 1 calc R . .
C40 C 0.88497(11) 0.36552(10) 0.25480(10) 0.0470(3) Uani 1 1 d . . .
H40 H 0.8509 0.3669 0.1856 0.056 Uiso 1 1 calc R . .
C41 C 0.74388(9) 0.10377(8) 0.32287(9) 0.0360(2) Uani 1 1 d . . .
C42 C 0.76378(11) 0.07084(10) 0.42276(10) 0.0475(3) Uani 1 1 d . . .
H42 H 0.7256 0.1010 0.4734 0.057 Uiso 1 1 calc R . .
C43 C 0.83910(12) -0.00588(11) 0.44921(12) 0.0588(4) Uani 1 1 d . . .
H43 H 0.8522 -0.0280 0.5177 0.071 Uiso 1 1 calc R . .
C44 C 0.89463(11) -0.04984(11) 0.37652(14) 0.0588(4) Uani 1 1 d . . .
H44 H 0.9462 -0.1022 0.3948 0.071 Uiso 1 1 calc R . .
C45 C 0.87571(12) -0.01825(10) 0.27767(13) 0.0580(4) Uani 1 1 d . . .
H45 H 0.9143 -0.0488 0.2276 0.070 Uiso 1 1 calc R . .
C46 C 0.80001(11) 0.05868(10) 0.25001(11) 0.0471(3) Uani 1 1 d . . .
H46 H 0.7870 0.0801 0.1813 0.056 Uiso 1 1 calc R . .
C47 C 0.09924(9) 0.79096(10) 0.20709(11) 0.0563(7) Uani 0.648(3) 1 d PG A 1
C48 C 0.00874(11) 0.71318(12) 0.20980(11) 0.0577(9) Uani 0.648(3) 1 d PG A 1
H48 H -0.0174 0.6974 0.2728 0.069 Uiso 0.648(3) 1 calc PR A 1
C49 C -0.04344(11) 0.65850(11) 0.12030(13) 0.0698(8) Uani 0.648(3) 1 d PG A 1
H49 H -0.1053 0.6053 0.1222 0.084 Uiso 0.648(3) 1 calc PR A 1
C50 C -0.00512(14) 0.68161(13) 0.02809(11) 0.0722(8) Uani 0.648(3) 1 d PG A 1
H50 H -0.0408 0.6442 -0.0331 0.087 Uiso 0.648(3) 1 calc PR A 1
C51 C 0.08538(15) 0.75939(15) 0.02537(10) 0.0698(8) Uani 0.648(3) 1 d PG A 1
H51 H 0.1116 0.7752 -0.0377 0.084 Uiso 0.648(3) 1 calc PR A 1
C52 C 0.13756(11) 0.81406(11) 0.11487(13) 0.0607(8) Uani 0.648(3) 1 d PG A 1
H52 H 0.1994 0.8672 0.1130 0.073 Uiso 0.648(3) 1 calc PR A 1
C53 C 0.15940(14) 0.84572(15) 0.29829(14) 0.1002(14) Uani 0.648(3) 1 d PG A 1
H53A H 0.1991 0.9134 0.2804 0.150 Uiso 0.648(3) 1 calc PR A 1
H53B H 0.2147 0.7998 0.3319 0.150 Uiso 0.648(3) 1 calc PR A 1
H53C H 0.1054 0.8613 0.3447 0.150 Uiso 0.648(3) 1 calc PR A 1
C54 C 0.07522(12) 0.77915(11) 0.08033(10) 0.083(2) Uani 0.352(3) 1 d PG A 2
H54 H 0.0708 0.7814 0.0082 0.100 Uiso 0.352(3) 1 calc PR A 2
C55 C 0.00415(9) 0.70449(10) 0.12354(11) 0.0627(15) Uani 0.352(3) 1 d PG A 2
C56 C 0.01068(12) 0.70125(13) 0.22911(11) 0.088(3) Uani 0.352(3) 1 d PG A 2
H56 H -0.0379 0.6502 0.2586 0.105 Uiso 0.352(3) 1 calc PR A 2
C57 C 0.08827(14) 0.77268(15) 0.29146(10) 0.0853(19) Uani 0.352(3) 1 d PG A 2
H57 H 0.0927 0.7705 0.3636 0.102 Uiso 0.352(3) 1 calc PR A 2
C58 C 0.15934(12) 0.84733(13) 0.24825(14) 0.181(7) Uani 0.352(3) 1 d PG A 2
H58 H 0.2124 0.8961 0.2909 0.218 Uiso 0.352(3) 1 calc PR A 2
C59 C 0.15282(12) 0.85057(11) 0.14269(15) 0.159(6) Uani 0.352(3) 1 d PG A 2
H59 H 0.2014 0.9016 0.1132 0.191 Uiso 0.352(3) 1 calc PR A 2
C60 C -0.07988(14) 0.61957(14) 0.05583(15) 0.103(2) Uani 0.352(3) 1 d PG A 2
H60A H -0.0821 0.5504 0.0895 0.154 Uiso 0.352(3) 1 calc PR A 2
H60B H -0.0543 0.6105 -0.0108 0.154 Uiso 0.352(3) 1 calc PR A 2
H60C H -0.1560 0.6445 0.0462 0.154 Uiso 0.352(3) 1 calc PR 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 0.0181 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_publ_flag
C6 C1 C2 120.39(9) y
C6 C1 C7 119.48(9) y
C2 C1 C7 120.13(9) y
C1 C2 C3 119.55(9) y
C1 C2 C17 120.71(9) y
C3 C2 C17 119.71(9) y
C4 C3 C2 120.26(9) y
C4 C3 C23 120.38(9) y
C2 C3 C23 119.35(9) y
C3 C4 C5 119.93(9) y
C3 C4 C29 119.38(9) y
C5 C4 C29 120.68(9) y
C6 C5 C4 119.70(9) y
C6 C5 C35 119.55(9) y
C4 C5 C35 120.72(9) y
C1 C6 C5 120.13(9) y
C1 C6 C41 119.45(9) y
C5 C6 C41 120.42(9) y
C8 C7 C12 119.32(9) y
C8 C7 C1 120.53(9) y
C12 C7 C1 120.14(9) y
C7 C8 C9 120.57(9) y
C7 C8 H8 119.7 y
C9 C8 H8 119.7 y
C10 C9 C8 119.77(9) y
C10 C9 C13 119.47(9) y
C8 C9 C13 120.75(9) y
C11 C10 C9 119.96(9) y
C11 C10 H10 120.0 y
C9 C10 H10 120.0 y
C10 C11 C12 119.71(9) y
C10 C11 C15 119.36(9) y
C12 C11 C15 120.92(9) y
C7 C12 C11 120.64(9) y
C7 C12 H12 119.7 y
C11 C12 H12 119.7 y
C14 C13 C9 178.68(12) y
C13 C14 H14 180.0 y
C16 C15 C11 177.58(12) y
C15 C16 H16 180.0 y
C22 C17 C18 118.85(11) y
C22 C17 C2 121.17(11) y
C18 C17 C2 119.96(11) y
C19 C18 C17 120.29(14) y
C19 C18 H18 119.9 y
C17 C18 H18 119.9 y
C20 C19 C18 120.33(15) y
C20 C19 H19 119.8 y
C18 C19 H19 119.8 y
C19 C20 C21 119.90(13) y
C19 C20 H20 120.1 y
C21 C20 H20 120.1 y
C20 C21 C22 120.23(15) y
C20 C21 H21 119.9 y
C22 C21 H21 119.9 y
C17 C22 C21 120.39(14) y
C17 C22 H22 119.8 y
C21 C22 H22 119.8 y
C28 C23 C24 118.90(11) y
C28 C23 C3 120.78(10) y
C24 C23 C3 120.32(10) y
C23 C24 C25 120.09(12) y
C23 C24 H24 120.0 y
C25 C24 H24 120.0 y
C26 C25 C24 120.32(13) y
C26 C25 H25 119.8 y
C24 C25 H25 119.8 y
C27 C26 C25 119.72(12) y
C27 C26 H26 120.1 y
C25 C26 H26 120.1 y
C26 C27 C28 120.52(14) y
C26 C27 H27 119.7 y
C28 C27 H27 119.7 y
C27 C28 C23 120.45(13) y
C27 C28 H28 119.8 y
C23 C28 H28 119.8 y
C30 C29 C34 118.75(11) y
C30 C29 C4 120.99(10) y
C34 C29 C4 120.23(10) y
C29 C30 C31 119.79(13) y
C29 C30 H30 120.1 y
C31 C30 H30 120.1 y
C32 C31 C30 120.71(14) y
C32 C31 H31 119.6 y
C30 C31 H31 119.6 y
C31 C32 C33 119.64(12) y
C31 C32 H32 120.2 y
C33 C32 H32 120.2 y
C32 C33 C34 120.30(14) y
C32 C33 H33 119.9 y
C34 C33 H33 119.9 y
C33 C34 C29 120.81(13) y
C33 C34 H34 119.6 y
C29 C34 H34 119.6 y
C40 C35 C36 118.37(11) y
C40 C35 C5 120.42(10) y
C36 C35 C5 121.19(10) y
C37 C36 C35 120.71(13) y
C37 C36 H36 119.6 y
C35 C36 H36 119.6 y
C38 C37 C36 120.24(13) y
C38 C37 H37 119.9 y
C36 C37 H37 119.9 y
C39 C38 C37 119.71(12) y
C39 C38 H38 120.1 y
C37 C38 H38 120.1 y
C38 C39 C40 120.33(13) y
C38 C39 H39 119.8 y
C40 C39 H39 119.8 y
C35 C40 C39 120.63(12) y
C35 C40 H40 119.7 y
C39 C40 H40 119.7 y
C46 C41 C42 118.95(11) y
C46 C41 C6 121.00(11) y
C42 C41 C6 120.03(10) y
C41 C42 C43 120.48(13) y
C41 C42 H42 119.8 y
C43 C42 H42 119.8 y
C44 C43 C42 120.14(14) y
C44 C43 H43 119.9 y
C42 C43 H43 119.9 y
C45 C44 C43 120.02(12) y
C45 C44 H44 120.0 y
C43 C44 H44 120.0 y
C44 C45 C46 120.40(13) y
C44 C45 H45 119.8 y
C46 C45 H45 119.8 y
C41 C46 C45 120.00(13) y
C41 C46 H46 120.0 y
C45 C46 H46 120.0 y
C48 C47 C52 120.0 y
C48 C47 C53 122.0 y
C52 C47 C53 118.0 y
C49 C48 C47 120.0 y
C49 C48 H48 120.0 y
C47 C48 H48 120.0 y
C48 C49 C50 120.0 y
C48 C49 H49 120.0 y
C50 C49 H49 120.0 y
C51 C50 C49 120.0 y
C51 C50 H50 120.0 y
C49 C50 H50 120.0 y
C52 C51 C50 120.0 y
C52 C51 H51 120.0 y
C50 C51 H51 120.0 y
C51 C52 C47 120.0 y
C51 C52 H52 120.0 y
C47 C52 H52 120.0 y
C59 C54 C55 120.0 y
C59 C54 H54 120.0 y
C55 C54 H54 120.0 y
C56 C55 C54 120.0 y
C56 C55 C60 118.7 y
C54 C55 C60 121.3 y
C57 C56 C55 120.0 y
C57 C56 H56 120.0 y
C55 C56 H56 120.0 y
C58 C57 C56 120.0 y
C58 C57 H57 120.0 y
C56 C57 H57 120.0 y
C57 C58 C59 120.0 y
C57 C58 H58 120.0 y
C59 C58 H58 120.0 y
C54 C59 C58 120.0 y
C54 C59 H59 120.0 y
C58 C59 H59 120.0 y
C55 C60 H60A 109.5 y
C55 C60 H60B 109.5 y
H60A C60 H60B 109.5 y
C55 C60 H60C 109.5 y
H60A C60 H60C 109.5 y
H60B C60 H60C 109.5 y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 1.4003(15) y
C1 C2 1.4029(14) y
C1 C7 1.4996(14) y
C2 C3 1.4064(14) y
C2 C17 1.4968(15) y
C3 C4 1.4044(15) y
C3 C23 1.4958(14) y
C4 C5 1.4078(15) y
C4 C29 1.4958(14) y
C5 C6 1.4053(14) y
C5 C35 1.4960(15) y
C6 C41 1.5012(14) y
C7 C8 1.3894(14) y
C7 C12 1.3895(15) y
C8 C9 1.3978(15) y
C8 H8 0.9500 y
C9 C10 1.3926(15) y
C9 C13 1.4368(15) y
C10 C11 1.3925(15) y
C10 H10 0.9500 y
C11 C12 1.3976(15) y
C11 C15 1.4385(15) y
C12 H12 0.9500 y
C13 C14 1.1862(16) y
C14 H14 0.9500 y
C15 C16 1.1878(16) y
C16 H16 0.9500 y
C17 C22 1.3874(17) y
C17 C18 1.3897(18) y
C18 C19 1.3880(19) y
C18 H18 0.9500 y
C19 C20 1.373(2) y
C19 H19 0.9500 y
C20 C21 1.376(3) y
C20 H20 0.9500 y
C21 C22 1.388(2) y
C21 H21 0.9500 y
C22 H22 0.9500 y
C23 C28 1.3876(17) y
C23 C24 1.3879(16) y
C24 C25 1.3928(18) y
C24 H24 0.9500 y
C25 C26 1.376(2) y
C25 H25 0.9500 y
C26 C27 1.372(2) y
C26 H26 0.9500 y
C27 C28 1.3832(18) y
C27 H27 0.9500 y
C28 H28 0.9500 y
C29 C30 1.3875(17) y
C29 C34 1.3909(17) y
C30 C31 1.3963(19) y
C30 H30 0.9500 y
C31 C32 1.374(2) y
C31 H31 0.9500 y
C32 C33 1.374(2) y
C32 H32 0.9500 y
C33 C34 1.3818(18) y
C33 H33 0.9500 y
C34 H34 0.9500 y
C35 C40 1.3851(17) y
C35 C36 1.3906(17) y
C36 C37 1.3850(19) y
C36 H36 0.9500 y
C37 C38 1.375(2) y
C37 H37 0.9500 y
C38 C39 1.374(2) y
C38 H38 0.9500 y
C39 C40 1.3884(19) y
C39 H39 0.9500 y
C40 H40 0.9500 y
C41 C46 1.3856(17) y
C41 C42 1.3885(17) y
C42 C43 1.3897(18) y
C42 H42 0.9500 y
C43 C44 1.373(2) y
C43 H43 0.9500 y
C44 C45 1.369(2) y
C44 H44 0.9500 y
C45 C46 1.3977(18) y
C45 H45 0.9500 y
C46 H46 0.9500 y
C47 C48 1.3900 y
C47 C52 1.3900 y
C47 C53 1.4375 y
C48 C49 1.3900 y
C48 H48 0.9500 y
C49 C50 1.3900 y
C49 H49 0.9500 y
C50 C51 1.3900 y
C50 H50 0.9500 y
C51 C52 1.3900 y
C51 H51 0.9500 y
C52 H52 0.9500 y
C53 H53A 0.9800 y
C53 H53B 0.9800 y
C53 H53C 0.9800 y
C54 C59 1.3900 y
C54 C55 1.3900 y
C54 H54 0.9500 y
C55 C56 1.3900 y
C55 C60 1.5617 y
C56 C57 1.3900 y
C56 H56 0.9500 y
C57 C58 1.3900 y
C57 H57 0.9500 y
C58 C59 1.3900 y
C58 H58 0.9500 y
C59 H59 0.9500 y
C60 H60A 0.9800 y
C60 H60B 0.9800 y
C60 H60C 0.9800 y
