#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/33/1503393.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_1503393
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         '2(C42 H30), C8 H6'
_chemical_formula_sum            'C92 H66'
_chemical_formula_weight         1171.45
_chemical_name_common            'Hexaphenylbenzene, phenylacetylene solvate'
_chemical_name_systematic
; 
Hexaphenylbenzene, phenylacetylene solvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 100.850(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3608(7)
_cell_length_b                   45.744(3)
_cell_length_c                   11.5273(7)
_cell_measurement_reflns_used    49359
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.81
_cell_measurement_theta_min      3.77
_cell_volume                     6401.4(7)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.065
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            68698
_diffrn_reflns_theta_full        68.06
_diffrn_reflns_theta_max         68.06
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.9493
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 'Friedel Pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0312
_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)+(0.0534P)²+1.2355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                5778
_reflns_number_total             5832
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ol902723q_si_003.cif
_cod_data_source_block           749350
_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 2.4.2 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 (104
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 (141 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6401.3(7)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               1503393
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
C1 C 0.47896(15) 0.14856(4) 0.18501(15) 0.0300(4) Uani 1 1 d .
C2 C 0.45017(15) 0.17821(4) 0.16342(16) 0.0307(4) Uani 1 1 d .
C3 C 0.53126(16) 0.19874(4) 0.14931(16) 0.0311(4) Uani 1 1 d .
C4 C 0.64106(16) 0.18978(4) 0.15628(16) 0.0305(4) Uani 1 1 d .
C5 C 0.67109(15) 0.16066(4) 0.18554(16) 0.0293(4) Uani 1 1 d .
C6 C 0.58996(16) 0.13996(4) 0.19984(16) 0.0299(4) Uani 1 1 d .
C7 C 0.39222(15) 0.12569(4) 0.18920(17) 0.0316(4) Uani 1 1 d .
C8 C 0.38367(17) 0.11124(5) 0.29286(18) 0.0369(4) Uani 1 1 d .
H8 H 0.4299 0.1167 0.3650 0.044 Uiso 1 1 calc R
C9 C 0.30798(19) 0.08880(5) 0.2919(2) 0.0441(5) Uani 1 1 d .
H9 H 0.3026 0.0791 0.3634 0.053 Uiso 1 1 calc R
C10 C 0.24013(19) 0.08044(5) 0.1873(2) 0.0470(5) Uani 1 1 d .
H10 H 0.1892 0.0649 0.1870 0.056 Uiso 1 1 calc R
C11 C 0.24688(18) 0.09484(5) 0.0836(2) 0.0444(5) Uani 1 1 d .
H11 H 0.2003 0.0893 0.0117 0.053 Uiso 1 1 calc R
C12 C 0.32223(17) 0.11739(5) 0.08523(18) 0.0369(4) Uani 1 1 d .
H12 H 0.3261 0.1274 0.0139 0.044 Uiso 1 1 calc R
C13 C 0.33289(16) 0.18752(4) 0.15760(18) 0.0345(4) Uani 1 1 d .
C14 C 0.29384(19) 0.19277(6) 0.2602(2) 0.0467(5) Uani 1 1 d .
H14 H 0.3426 0.1914 0.3343 0.056 Uiso 1 1 calc R
C15 C 0.1842(2) 0.20009(7) 0.2565(3) 0.0603(7) Uani 1 1 d .
H15 H 0.1590 0.2041 0.3278 0.072 Uiso 1 1 calc R
C16 C 0.1123(2) 0.20151(6) 0.1504(3) 0.0622(7) Uani 1 1 d .
H16 H 0.0366 0.2056 0.1482 0.075 Uiso 1 1 calc R
C17 C 0.1506(2) 0.19690(6) 0.0468(3) 0.0622(7) Uani 1 1 d .
H17 H 0.1014 0.1984 -0.0270 0.075 Uiso 1 1 calc R
C18 C 0.2603(2) 0.19018(5) 0.0499(2) 0.0489(5) Uani 1 1 d .
H18 H 0.2863 0.1874 -0.0218 0.059 Uiso 1 1 calc R
C19 C 0.50231(15) 0.23024(4) 0.12366(17) 0.0319(4) Uani 1 1 d .
C20 C 0.48910(17) 0.24934(5) 0.21356(19) 0.0383(4) Uani 1 1 d .
H20 H 0.4926 0.2421 0.2914 0.046 Uiso 1 1 calc R
C21 C 0.47083(19) 0.27889(5) 0.1909(2) 0.0418(5) Uani 1 1 d .
H21 H 0.4629 0.2918 0.2534 0.050 Uiso 1 1 calc R
C22 C 0.46406(18) 0.28963(5) 0.0778(2) 0.0415(5) Uani 1 1 d .
H22 H 0.4521 0.3099 0.0624 0.050 Uiso 1 1 calc R
C23 C 0.47478(18) 0.27075(5) -0.0124(2) 0.0414(5) Uani 1 1 d .
H23 H 0.4690 0.2780 -0.0905 0.050 Uiso 1 1 calc R
C24 C 0.49393(17) 0.24128(5) 0.00986(18) 0.0389(4) Uani 1 1 d .
H24 H 0.5014 0.2285 -0.0531 0.047 Uiso 1 1 calc R
C25 C 0.72488(15) 0.21065(4) 0.12498(17) 0.0315(4) Uani 1 1 d .
C26 C 0.76621(17) 0.23424(4) 0.19677(19) 0.0373(4) Uani 1 1 d .
H26 H 0.7427 0.2373 0.2697 0.045 Uiso 1 1 calc R
C27 C 0.84149(18) 0.25327(5) 0.1619(2) 0.0401(4) Uani 1 1 d .
H27 H 0.8710 0.2688 0.2127 0.048 Uiso 1 1 calc R
C28 C 0.87393(17) 0.24992(5) 0.0551(2) 0.0410(5) Uani 1 1 d .
H28 H 0.9236 0.2634 0.0309 0.049 Uiso 1 1 calc R
C29 C 0.83357(18) 0.22668(5) -0.0170(2) 0.0435(5) Uani 1 1 d .
H29 H 0.8558 0.2242 -0.0909 0.052 Uiso 1 1 calc R
C30 C 0.76064(17) 0.20698(5) 0.01829(18) 0.0383(4) Uani 1 1 d .
H30 H 0.7348 0.1908 -0.0309 0.046 Uiso 1 1 calc R
C31 C 0.78943(16) 0.15143(4) 0.20636(17) 0.0306(4) Uani 1 1 d .
C32 C 0.86181(17) 0.16239(4) 0.30394(18) 0.0355(4) Uani 1 1 d .
H32 H 0.8367 0.1767 0.3524 0.043 Uiso 1 1 calc R
C33 C 0.96973(17) 0.15278(5) 0.3314(2) 0.0417(5) Uani 1 1 d .
H33 H 1.0177 0.1603 0.3990 0.050 Uiso 1 1 calc R
C34 C 1.00780(18) 0.13227(5) 0.2606(2) 0.0442(5) Uani 1 1 d .
H34 H 1.0820 0.1257 0.2791 0.053 Uiso 1 1 calc R
C35 C 0.93733(18) 0.12138(5) 0.16282(19) 0.0410(5) Uani 1 1 d .
H35 H 0.9633 0.1073 0.1140 0.049 Uiso 1 1 calc R
C36 C 0.82870(17) 0.13083(4) 0.13541(18) 0.0361(4) Uani 1 1 d .
H36 H 0.7809 0.1232 0.0679 0.043 Uiso 1 1 calc R
C37 C 0.62616(15) 0.10940(4) 0.23384(18) 0.0322(4) Uani 1 1 d .
C38 C 0.68063(18) 0.10376(5) 0.3482(2) 0.0419(5) Uani 1 1 d .
H38 H 0.6870 0.1188 0.4058 0.050 Uiso 1 1 calc R
C39 C 0.7260(2) 0.07654(6) 0.3798(3) 0.0592(7) Uani 1 1 d .
H39 H 0.7630 0.0731 0.4586 0.071 Uiso 1 1 calc R
C40 C 0.7177(2) 0.05463(6) 0.2983(3) 0.0650(8) Uani 1 1 d .
H40 H 0.7509 0.0362 0.3194 0.078 Uiso 1 1 calc R
C41 C 0.6609(2) 0.05948(5) 0.1853(3) 0.0617(8) Uani 1 1 d .
H41 H 0.6534 0.0441 0.1290 0.074 Uiso 1 1 calc R
C42 C 0.61410(19) 0.08671(5) 0.1526(2) 0.0450(5) Uani 1 1 d .
H42 H 0.5740 0.0897 0.0747 0.054 Uiso 1 1 calc R
C43 C 0.18100(15) 0.09049(4) 0.73551(15) 0.0291(4) Uani 1 1 d .
C44 C 0.07560(15) 0.08358(4) 0.75562(16) 0.0292(4) Uani 1 1 d .
C45 C 0.05306(15) 0.05532(4) 0.79238(16) 0.0301(4) Uani 1 1 d .
C46 C 0.13760(15) 0.03429(4) 0.81489(16) 0.0302(4) Uani 1 1 d .
C47 C 0.24510(15) 0.04201(4) 0.80417(16) 0.0300(4) Uani 1 1 d .
C48 C 0.26641(15) 0.06973(4) 0.76090(15) 0.0302(4) Uani 1 1 d .
C49 C 0.20158(15) 0.11982(4) 0.68552(16) 0.0301(4) Uani 1 1 d .
C50 C 0.19907(17) 0.14550(4) 0.75064(18) 0.0356(4) Uani 1 1 d .
H50 H 0.1856 0.1446 0.8290 0.043 Uiso 1 1 calc R
C51 C 0.21609(19) 0.17234(5) 0.7013(2) 0.0421(5) Uani 1 1 d .
H51 H 0.2148 0.1897 0.7465 0.051 Uiso 1 1 calc R
C52 C 0.23488(18) 0.17415(5) 0.5870(2) 0.0421(5) Uani 1 1 d .
H52 H 0.2459 0.1926 0.5534 0.050 Uiso 1 1 calc R
C53 C 0.23749(17) 0.14885(5) 0.52206(19) 0.0390(4) Uani 1 1 d .
H53 H 0.2507 0.1499 0.4436 0.047 Uiso 1 1 calc R
C54 C 0.22080(16) 0.12190(4) 0.57108(18) 0.0344(4) Uani 1 1 d .
H54 H 0.2226 0.1046 0.5256 0.041 Uiso 1 1 calc R
C55 C -0.01244(15) 0.10648(4) 0.74095(17) 0.0313(4) Uani 1 1 d .
C56 C -0.0405(2) 0.11933(5) 0.8401(2) 0.0475(5) Uani 1 1 d .
H56 H -0.0054 0.1130 0.9165 0.057 Uiso 1 1 calc R
C57 C -0.1190(2) 0.14131(6) 0.8295(3) 0.0563(6) Uani 1 1 d .
H57 H -0.1368 0.1501 0.8983 0.068 Uiso 1 1 calc R
C58 C -0.17110(18) 0.15042(5) 0.7196(2) 0.0480(5) Uani 1 1 d .
H58 H -0.2252 0.1654 0.7122 0.058 Uiso 1 1 calc R
C59 C -0.14470(18) 0.13777(5) 0.6203(2) 0.0436(5) Uani 1 1 d .
H59 H -0.1812 0.1440 0.5443 0.052 Uiso 1 1 calc R
C60 C -0.06531(17) 0.11602(4) 0.63028(19) 0.0363(4) Uani 1 1 d .
H60 H -0.0470 0.1076 0.5611 0.044 Uiso 1 1 calc R
C61 C -0.06050(17) 0.04712(4) 0.8065(2) 0.0394(4) Uani 1 1 d .
C62 C -0.0853(2) 0.04304(7) 0.9182(3) 0.0616(7) Uani 1 1 d .
H62 H -0.0302 0.0459 0.9867 0.074 Uiso 1 1 calc R
C63 C -0.1908(4) 0.03475(8) 0.9289(5) 0.0973(15) Uani 1 1 d .
H63 H -0.2076 0.0320 1.0053 0.117 Uiso 1 1 calc R
C64 C -0.2718(3) 0.03035(8) 0.8304(6) 0.1078(18) Uani 1 1 d .
H64 H -0.3442 0.0249 0.8385 0.129 Uiso 1 1 calc R
C65 C -0.2464(2) 0.03394(7) 0.7217(5) 0.0872(13) Uani 1 1 d .
H65 H -0.3015 0.0306 0.6536 0.105 Uiso 1 1 calc R
C66 C -0.1425(2) 0.04227(5) 0.7082(3) 0.0572(7) Uani 1 1 d .
H66 H -0.1268 0.0447 0.6312 0.069 Uiso 1 1 calc R
C67 C 0.10887(15) 0.00359(4) 0.84481(17) 0.0305(4) Uani 1 1 d .
C68 C 0.14014(18) -0.00801(5) 0.95741(19) 0.0395(4) Uani 1 1 d .
H68 H 0.1842 0.0033 1.0176 0.047 Uiso 1 1 calc R
C69 C 0.1077(2) -0.03592(5) 0.9830(2) 0.0456(5) Uani 1 1 d .
H69 H 0.1296 -0.0436 1.0604 0.055 Uiso 1 1 calc R
C70 C 0.04369(19) -0.05268(5) 0.8967(2) 0.0444(5) Uani 1 1 d .
H70 H 0.0215 -0.0718 0.9146 0.053 Uiso 1 1 calc R
C71 C 0.01219(18) -0.04145(5) 0.7845(2) 0.0413(5) Uani 1 1 d .
H71 H -0.0321 -0.0528 0.7248 0.050 Uiso 1 1 calc R
C72 C 0.04481(17) -0.01363(4) 0.75820(18) 0.0357(4) Uani 1 1 d .
H72 H 0.0233 -0.0062 0.6803 0.043 Uiso 1 1 calc R
C73 C 0.33779(15) 0.02075(4) 0.83968(17) 0.0313(4) Uani 1 1 d .
C74 C 0.40098(18) 0.02224(5) 0.95242(19) 0.0417(5) Uani 1 1 d .
H74 H 0.3864 0.0370 1.0055 0.050 Uiso 1 1 calc R
C75 C 0.48550(19) 0.00230(6) 0.9881(2) 0.0485(5) Uani 1 1 d .
H75 H 0.5271 0.0031 1.0662 0.058 Uiso 1 1 calc R
C76 C 0.50919(18) -0.01863(5) 0.9110(2) 0.0438(5) Uani 1 1 d .
H76 H 0.5686 -0.0318 0.9347 0.053 Uiso 1 1 calc R
C77 C 0.4463(2) -0.02031(5) 0.7998(2) 0.0481(5) Uani 1 1 d .
H77 H 0.4614 -0.0350 0.7466 0.058 Uiso 1 1 calc R
C78 C 0.36090(19) -0.00075(5) 0.7647(2) 0.0450(5) Uani 1 1 d .
H78 H 0.3176 -0.0022 0.6876 0.054 Uiso 1 1 calc R
C79 C 0.37928(16) 0.07729(4) 0.73931(18) 0.0326(4) Uani 1 1 d .
C80 C 0.45313(19) 0.09278(5) 0.8222(2) 0.0457(5) Uani 1 1 d .
H80 H 0.4335 0.0979 0.8954 0.055 Uiso 1 1 calc R
C81 C 0.5552(2) 0.10090(6) 0.7997(3) 0.0542(6) Uani 1 1 d .
H81 H 0.6054 0.1111 0.8583 0.065 Uiso 1 1 calc R
C82 C 0.58449(19) 0.09431(5) 0.6935(3) 0.0513(6) Uani 1 1 d .
H82 H 0.6537 0.1004 0.6773 0.062 Uiso 1 1 calc R
C83 C 0.5114(2) 0.07869(6) 0.6104(2) 0.0515(6) Uani 1 1 d .
H83 H 0.5305 0.0741 0.5365 0.062 Uiso 1 1 calc R
C84 C 0.41055(18) 0.06975(5) 0.6339(2) 0.0428(5) Uani 1 1 d .
H84 H 0.3625 0.0584 0.5774 0.051 Uiso 1 1 calc R
C85 C 0.56478(16) 0.18942(5) 0.68594(18) 0.0365(4) Uani 1 1 d .
C86 C 0.63002(17) 0.21467(5) 0.69352(19) 0.0400(4) Uani 1 1 d .
H86 H 0.6437 0.2257 0.7646 0.048 Uiso 1 1 calc R
C87 C 0.67435(19) 0.22358(6) 0.5983(2) 0.0496(6) Uani 1 1 d .
H87 H 0.7195 0.2405 0.6042 0.060 Uiso 1 1 calc R
C88 C 0.6530(2) 0.20787(7) 0.4944(2) 0.0572(7) Uani 1 1 d .
H88 H 0.6840 0.2140 0.4290 0.069 Uiso 1 1 calc R
C89 C 0.5873(2) 0.18350(7) 0.4848(2) 0.0569(7) Uani 1 1 d .
H89 H 0.5723 0.1731 0.4123 0.068 Uiso 1 1 calc R
C90 C 0.54241(19) 0.17386(5) 0.5799(2) 0.0459(5) Uani 1 1 d .
H90 H 0.4972 0.1569 0.5729 0.055 Uiso 1 1 calc R
C91 C 0.52509(19) 0.17897(5) 0.7869(2) 0.0426(5) Uani 1 1 d .
C92 C 0.4958(2) 0.16943(6) 0.8719(2) 0.0548(6) Uani 1 1 d .
H92 H 0.4723 0.1618 0.9398 0.066 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 0.0000 '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 119.85(17) y
C6 C1 C7 119.09(17) y
C2 C1 C7 121.05(17) y
C3 C2 C1 120.03(17) y
C3 C2 C13 120.64(17) y
C1 C2 C13 119.32(17) y
C2 C3 C4 120.05(17) y
C2 C3 C19 121.04(17) y
C4 C3 C19 118.89(16) y
C3 C4 C5 119.89(17) y
C3 C4 C25 120.21(16) y
C5 C4 C25 119.79(17) y
C4 C5 C6 120.13(17) y
C4 C5 C31 120.74(17) y
C6 C5 C31 119.09(17) y
C1 C6 C5 119.78(17) y
C1 C6 C37 121.97(16) y
C5 C6 C37 118.23(17) y
C8 C7 C12 118.42(18) y
C8 C7 C1 121.95(17) y
C12 C7 C1 119.53(17) y
C7 C8 C9 120.41(19) y
C7 C8 H8 119.8 ?
C9 C8 H8 119.8 ?
C10 C9 C8 120.5(2) y
C10 C9 H9 119.7 ?
C8 C9 H9 119.7 ?
C11 C10 C9 119.7(2) y
C11 C10 H10 120.1 ?
C9 C10 H10 120.1 ?
C10 C11 C12 119.5(2) y
C10 C11 H11 120.2 ?
C12 C11 H11 120.2 ?
C11 C12 C7 121.4(2) y
C11 C12 H12 119.3 ?
C7 C12 H12 119.3 ?
C14 C13 C18 118.6(2) y
C14 C13 C2 120.14(18) y
C18 C13 C2 121.28(19) y
C13 C14 C15 120.8(2) y
C13 C14 H14 119.6 ?
C15 C14 H14 119.6 ?
C16 C15 C14 120.2(3) y
C16 C15 H15 119.9 ?
C14 C15 H15 119.9 ?
C15 C16 C17 119.5(2) y
C15 C16 H16 120.2 ?
C17 C16 H16 120.2 ?
C16 C17 C18 120.4(2) y
C16 C17 H17 119.8 ?
C18 C17 H17 119.8 ?
C17 C18 C13 120.4(2) y
C17 C18 H18 119.8 ?
C13 C18 H18 119.8 ?
C20 C19 C24 118.48(19) y
C20 C19 C3 120.96(17) y
C24 C19 C3 120.47(18) y
C21 C20 C19 120.68(19) y
C21 C20 H20 119.7 ?
C19 C20 H20 119.7 ?
C22 C21 C20 120.2(2) y
C22 C21 H21 119.9 ?
C20 C21 H21 119.9 ?
C23 C22 C21 119.5(2) y
C23 C22 H22 120.3 ?
C21 C22 H22 120.3 ?
C22 C23 C24 120.5(2) y
C22 C23 H23 119.7 ?
C24 C23 H23 119.7 ?
C23 C24 C19 120.5(2) y
C23 C24 H24 119.7 ?
C19 C24 H24 119.7 ?
C30 C25 C26 118.35(18) y
C30 C25 C4 118.89(17) y
C26 C25 C4 122.73(18) y
C27 C26 C25 120.2(2) y
C27 C26 H26 119.9 ?
C25 C26 H26 119.9 ?
C28 C27 C26 121.0(2) y
C28 C27 H27 119.5 ?
C26 C27 H27 119.5 ?
C27 C28 C29 119.4(2) y
C27 C28 H28 120.3 ?
C29 C28 H28 120.3 ?
C28 C29 C30 120.2(2) y
C28 C29 H29 119.9 ?
C30 C29 H29 119.9 ?
C29 C30 C25 120.8(2) y
C29 C30 H30 119.6 ?
C25 C30 H30 119.6 ?
C32 C31 C36 118.42(18) y
C32 C31 C5 119.18(17) y
C36 C31 C5 122.29(17) y
C33 C32 C31 121.05(19) y
C33 C32 H32 119.5 ?
C31 C32 H32 119.5 ?
C34 C33 C32 120.1(2) y
C34 C33 H33 120 ?
C32 C33 H33 120 ?
C35 C34 C33 119.6(2) y
C35 C34 H34 120.2 ?
C33 C34 H34 120.2 ?
C34 C35 C36 120.50(19) y
C34 C35 H35 119.7 ?
C36 C35 H35 119.7 ?
C35 C36 C31 120.36(19) y
C35 C36 H36 119.8 ?
C31 C36 H36 119.8 ?
C38 C37 C42 118.3(2) y
C38 C37 C6 119.36(18) y
C42 C37 C6 122.22(19) y
C39 C38 C37 121.2(2) y
C39 C38 H38 119.4 ?
C37 C38 H38 119.4 ?
C40 C39 C38 120.3(3) y
C40 C39 H39 119.9 ?
C38 C39 H39 119.9 ?
C39 C40 C41 119.5(2) y
C39 C40 H40 120.3 ?
C41 C40 H40 120.3 ?
C40 C41 C42 120.8(2) y
C40 C41 H41 119.6 ?
C42 C41 H41 119.6 ?
C37 C42 C41 119.9(2) y
C37 C42 H42 120 ?
C41 C42 H42 120 ?
C44 C43 C48 119.80(17) y
C44 C43 C49 119.69(16) y
C48 C43 C49 120.51(17) y
C43 C44 C45 120.06(17) y
C43 C44 C55 120.13(17) y
C45 C44 C55 119.79(17) y
C44 C45 C46 120.12(17) y
C44 C45 C61 120.58(16) y
C46 C45 C61 119.29(17) y
C47 C46 C45 119.63(17) y
C47 C46 C67 121.57(16) y
C45 C46 C67 118.75(16) y
C46 C47 C48 120.15(17) y
C46 C47 C73 120.03(17) y
C48 C47 C73 119.82(17) y
C47 C48 C43 119.90(17) y
C47 C48 C79 120.54(16) y
C43 C48 C79 119.55(17) y
C54 C49 C50 118.58(18) y
C54 C49 C43 119.89(17) y
C50 C49 C43 121.51(17) y
C51 C50 C49 120.26(19) y
C51 C50 H50 119.9 ?
C49 C50 H50 119.9 ?
C52 C51 C50 120.6(2) y
C52 C51 H51 119.7 ?
C50 C51 H51 119.7 ?
C53 C52 C51 119.42(19) y
C53 C52 H52 120.3 ?
C51 C52 H52 120.3 ?
C52 C53 C54 120.2(2) y
C52 C53 H53 119.9 ?
C54 C53 H53 119.9 ?
C49 C54 C53 120.89(19) y
C49 C54 H54 119.6 ?
C53 C54 H54 119.6 ?
C56 C55 C60 118.47(18) y
C56 C55 C44 119.51(17) y
C60 C55 C44 121.99(17) y
C55 C56 C57 120.9(2) y
C55 C56 H56 119.5 ?
C57 C56 H56 119.5 ?
C58 C57 C56 120.0(2) y
C58 C57 H57 120 ?
C56 C57 H57 120 ?
C57 C58 C59 119.8(2) y
C57 C58 H58 120.1 ?
C59 C58 H58 120.1 ?
C58 C59 C60 120.5(2) y
C58 C59 H59 119.7 ?
C60 C59 H59 119.7 ?
C59 C60 C55 120.3(2) y
C59 C60 H60 119.9 ?
C55 C60 H60 119.9 ?
C66 C61 C62 118.7(2) y
C66 C61 C45 120.6(2) y
C62 C61 C45 120.7(2) y
C63 C62 C61 119.6(3) y
C63 C62 H62 120.2 ?
C61 C62 H62 120.2 ?
C64 C63 C62 121.1(4) y
C64 C63 H63 119.5 ?
C62 C63 H63 119.5 ?
C65 C64 C63 118.9(3) y
C65 C64 H64 120.5 ?
C63 C64 H64 120.5 ?
C64 C65 C66 121.4(4) y
C64 C65 H65 119.3 ?
C66 C65 H65 119.3 ?
C65 C66 C61 120.3(3) y
C65 C66 H66 119.8 ?
C61 C66 H66 119.8 ?
C68 C67 C72 118.29(18) y
C68 C67 C46 122.34(18) y
C72 C67 C46 119.32(17) y
C69 C68 C67 120.7(2) y
C69 C68 H68 119.7 ?
C67 C68 H68 119.7 ?
C70 C69 C68 120.5(2) y
C70 C69 H69 119.7 ?
C68 C69 H69 119.7 ?
C71 C70 C69 119.4(2) y
C71 C70 H70 120.3 ?
C69 C70 H70 120.3 ?
C70 C71 C72 120.3(2) y
C70 C71 H71 119.8 ?
C72 C71 H71 119.8 ?
C71 C72 C67 120.77(19) y
C71 C72 H72 119.6 ?
C67 C72 H72 119.6 ?
C78 C73 C74 118.54(18) y
C78 C73 C47 122.07(18) y
C74 C73 C47 119.37(18) y
C73 C74 C75 120.3(2) y
C73 C74 H74 119.8 ?
C75 C74 H74 119.8 ?
C76 C75 C74 120.4(2) y
C76 C75 H75 119.8 ?
C74 C75 H75 119.8 ?
C77 C76 C75 119.4(2) y
C77 C76 H76 120.3 ?
C75 C76 H76 120.3 ?
C76 C77 C78 120.2(2) y
C76 C77 H77 119.9 ?
C78 C77 H77 119.9 ?
C73 C78 C77 121.1(2) y
C73 C78 H78 119.5 ?
C77 C78 H78 119.5 ?
C80 C79 C84 118.4(2) y
C80 C79 C48 121.01(18) y
C84 C79 C48 120.58(18) y
C81 C80 C79 120.9(2) y
C81 C80 H80 119.6 ?
C79 C80 H80 119.6 ?
C82 C81 C80 120.7(2) y
C82 C81 H81 119.7 ?
C80 C81 H81 119.7 ?
C81 C82 C83 118.8(2) y
C81 C82 H82 120.6 ?
C83 C82 H82 120.6 ?
C82 C83 C84 120.7(2) y
C82 C83 H83 119.7 ?
C84 C83 H83 119.7 ?
C79 C84 C83 120.5(2) y
C79 C84 H84 119.7 ?
C83 C84 H84 119.7 ?
C90 C85 C86 119.4(2) y
C90 C85 C91 120.1(2) y
C86 C85 C91 120.46(19) y
C87 C86 C85 120.3(2) y
C87 C86 H86 119.9 ?
C85 C86 H86 119.9 ?
C86 C87 C88 119.9(2) y
C86 C87 H87 120.1 ?
C88 C87 H87 120.1 ?
C89 C88 C87 120.5(2) y
C89 C88 H88 119.7 ?
C87 C88 H88 119.7 ?
C88 C89 C90 120.8(2) y
C88 C89 H89 119.6 ?
C90 C89 H89 119.6 ?
C89 C90 C85 119.1(2) y
C89 C90 H90 120.5 ?
C85 C90 H90 120.5 ?
C92 C91 C85 177.2(3) y
C91 C92 H92 180 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 1.406(3) y
C1 C2 1.412(3) y
C1 C7 1.505(3) y
C2 C3 1.405(3) y
C2 C13 1.500(3) y
C3 C4 1.405(3) y
C3 C19 1.501(3) y
C4 C5 1.406(3) y
C4 C25 1.502(3) y
C5 C6 1.411(3) y
C5 C31 1.498(3) y
C6 C37 1.497(3) y
C7 C8 1.387(3) y
C7 C12 1.392(3) y
C8 C9 1.387(3) y
C8 H8 0.95 ?
C9 C10 1.387(4) y
C9 H9 0.95 ?
C10 C11 1.381(3) y
C10 H10 0.95 ?
C11 C12 1.388(3) y
C11 H11 0.95 ?
C12 H12 0.95 ?
C13 C14 1.380(3) y
C13 C18 1.393(3) y
C14 C15 1.389(3) y
C14 H14 0.95 ?
C15 C16 1.372(4) y
C15 H15 0.95 ?
C16 C17 1.381(5) y
C16 H16 0.95 ?
C17 C18 1.385(4) y
C17 H17 0.95 ?
C18 H18 0.95 ?
C19 C20 1.388(3) y
C19 C24 1.391(3) y
C20 C21 1.387(3) y
C20 H20 0.95 ?
C21 C22 1.381(3) y
C21 H21 0.95 ?
C22 C23 1.377(3) y
C22 H22 0.95 ?
C23 C24 1.384(3) y
C23 H23 0.95 ?
C24 H24 0.95 ?
C25 C30 1.393(3) y
C25 C26 1.397(3) y
C26 C27 1.388(3) y
C26 H26 0.95 ?
C27 C28 1.374(3) y
C27 H27 0.95 ?
C28 C29 1.383(3) y
C28 H28 0.95 ?
C29 C30 1.389(3) y
C29 H29 0.95 ?
C30 H30 0.95 ?
C31 C32 1.392(3) y
C31 C36 1.394(3) y
C32 C33 1.384(3) y
C32 H32 0.95 ?
C33 C34 1.383(3) y
C33 H33 0.95 ?
C34 C35 1.381(3) y
C34 H34 0.95 ?
C35 C36 1.389(3) y
C35 H35 0.95 ?
C36 H36 0.95 ?
C37 C38 1.387(3) y
C37 C42 1.387(3) y
C38 C39 1.386(3) y
C38 H38 0.95 ?
C39 C40 1.364(5) y
C39 H39 0.95 ?
C40 C41 1.376(5) y
C40 H40 0.95 ?
C41 C42 1.395(4) y
C41 H41 0.95 ?
C42 H42 0.95 ?
C43 C44 1.402(3) y
C43 C48 1.409(3) y
C43 C49 1.501(3) y
C44 C45 1.405(3) y
C44 C55 1.497(3) y
C45 C46 1.408(3) y
C45 C61 1.491(3) y
C46 C47 1.403(3) y
C46 C67 1.505(3) y
C47 C48 1.406(3) y
C47 C73 1.500(3) y
C48 C79 1.503(3) y
C49 C54 1.387(3) y
C49 C50 1.398(3) y
C50 C51 1.385(3) y
C50 H50 0.95 ?
C51 C52 1.383(3) y
C51 H51 0.95 ?
C52 C53 1.382(3) y
C52 H52 0.95 ?
C53 C54 1.388(3) y
C53 H53 0.95 ?
C54 H54 0.95 ?
C55 C56 1.386(3) y
C55 C60 1.390(3) y
C56 C57 1.387(3) y
C56 H56 0.95 ?
C57 C58 1.373(4) y
C57 H57 0.95 ?
C58 C59 1.375(4) y
C58 H58 0.95 ?
C59 C60 1.387(3) y
C59 H59 0.95 ?
C60 H60 0.95 ?
C61 C66 1.389(4) y
C61 C62 1.391(4) y
C62 C63 1.386(5) y
C62 H62 0.95 ?
C63 C64 1.380(8) y
C63 H63 0.95 ?
C64 C65 1.357(7) y
C64 H64 0.95 ?
C65 C66 1.376(4) y
C65 H65 0.95 ?
C66 H66 0.95 ?
C67 C68 1.388(3) y
C67 C72 1.395(3) y
C68 C69 1.386(3) y
C68 H68 0.95 ?
C69 C70 1.380(4) y
C69 H69 0.95 ?
C70 C71 1.379(3) y
C70 H70 0.95 ?
C71 C72 1.385(3) y
C71 H71 0.95 ?
C72 H72 0.95 ?
C73 C78 1.374(3) y
C73 C74 1.386(3) y
C74 C75 1.390(3) y
C74 H74 0.95 ?
C75 C76 1.375(4) y
C75 H75 0.95 ?
C76 C77 1.371(4) y
C76 H76 0.95 ?
C77 C78 1.385(3) y
C77 H77 0.95 ?
C78 H78 0.95 ?
C79 C80 1.385(3) y
C79 C84 1.386(3) y
C80 C81 1.385(3) y
C80 H80 0.95 ?
C81 C82 1.374(4) y
C81 H81 0.95 ?
C82 C83 1.385(4) y
C82 H82 0.95 ?
C83 C84 1.386(3) y
C83 H83 0.95 ?
C84 H84 0.95 ?
C85 C90 1.396(3) y
C85 C86 1.402(3) y
C85 C91 1.428(3) y
C86 C87 1.378(3) y
C86 H86 0.95 ?
C87 C88 1.379(4) y
C87 H87 0.95 ?
C88 C89 1.371(4) y
C88 H88 0.95 ?
C89 C90 1.390(4) y
C89 H89 0.95 ?
C90 H90 0.95 ?
C91 C92 1.189(4) y
C92 H92 0.95 ?
