#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/83/2018342.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018342
loop_
_publ_author_name
'Budy, Stephen M.'
'Nichol, Gary S.'
'Loy, Douglas A.'
_publ_section_title
;
 2,2'',3,3'',4,4'',5,5''-Octaphenyl-1,1':4',1''-terphenyl and
 2',3',5',6'-tetrafluoro-2,2'',3,3'',4,4'',5,5''-octaphenyl-1,1':4',1''-terphenyl
;
_journal_coeditor_code           EG3079
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o23
_journal_page_last               o27
_journal_paper_doi               10.1107/S0108270111051900
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C66 H46'
_chemical_formula_moiety         'C66 H46'
_chemical_formula_sum            'C66 H46'
_chemical_formula_weight         839.03
_chemical_name_systematic
;
2,2'',3,3'',4,4'',5,5''-Octaphenyl-1,1':4',1''-terphenyl
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.479(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.674(2)
_cell_length_b                   33.336(6)
_cell_length_c                   11.816(2)
_cell_measurement_reflns_used    1620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.46
_cell_measurement_theta_min      2.44
_cell_volume                     4596.8(14)
_computing_cell_refinement
'CELL_NOW  (Sheldrick, 2004) and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Macrae et al., 2008)
;
_computing_publication_material
'SHELXTL (Sheldrick, 2008b), publCIF (Westrip, 2010) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube with Miracol optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40040
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         11292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0432
_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)+(0.0529P)²+0.7543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                8284
_reflns_number_total             11292
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3079.cif
_cod_data_source_block           I
_cod_original_cell_volume        4597.1(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018342
_cod_database_fobs_code          2018342
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.12877(15) 0.08161(6) -0.03878(17) 0.0195(5) Uani d . 1 1
C C2 0.14850(15) 0.11927(6) 0.00996(17) 0.0191(5) Uani d . 1 1
C C3 0.25730(15) 0.12843(6) 0.05748(18) 0.0188(5) Uani d . 1 1
C C4 0.34619(15) 0.09984(6) 0.05675(17) 0.0185(5) Uani d . 1 1
C C5 0.32496(15) 0.06176(6) 0.01069(17) 0.0184(5) Uani d . 1 1
C C6 0.21666(15) 0.05322(6) -0.03616(17) 0.0197(5) Uani d . 1 1
H H6 0.2024 0.0273 -0.0671 0.024 Uiso calc R 1 1
C C7 0.01798(16) 0.07052(6) -0.09720(19) 0.0207(5) Uani d . 1 1
C C8 0.01734(17) 0.05854(7) -0.21022(19) 0.0266(5) Uani d . 1 1
H H8 0.0874 0.0579 -0.2493 0.032 Uiso calc R 1 1
C C9 -0.08322(18) 0.04761(7) -0.2667(2) 0.0325(6) Uani d . 1 1
H H9 -0.0821 0.0401 -0.3442 0.039 Uiso calc R 1 1
C C10 -0.18537(18) 0.04771(7) -0.2101(2) 0.0335(6) Uani d . 1 1
H H10 -0.2545 0.0401 -0.2484 0.040 Uiso calc R 1 1
C C11 -0.18666(17) 0.05895(7) -0.0977(2) 0.0329(6) Uani d . 1 1
H H11 -0.2567 0.0586 -0.0585 0.039 Uiso calc R 1 1
C C12 -0.08604(16) 0.07077(7) -0.0416(2) 0.0260(5) Uani d . 1 1
H H12 -0.0881 0.0791 0.0353 0.031 Uiso calc R 1 1
C C13 0.05761(15) 0.15099(6) 0.00532(18) 0.0186(5) Uani d . 1 1
C C14 0.02235(15) 0.16678(6) -0.09828(18) 0.0221(5) Uani d . 1 1
H H14 0.0561 0.1573 -0.1655 0.026 Uiso calc R 1 1
C C15 -0.06135(16) 0.19618(6) -0.10528(19) 0.0238(5) Uani d . 1 1
H H15 -0.0848 0.2067 -0.1769 0.029 Uiso calc R 1 1
C C16 -0.11067(16) 0.21020(6) -0.00762(19) 0.0237(5) Uani d . 1 1
H H16 -0.1679 0.2305 -0.0120 0.028 Uiso calc R 1 1
C C17 -0.07663(15) 0.19471(6) 0.09579(19) 0.0231(5) Uani d . 1 1
H H17 -0.1103 0.2044 0.1629 0.028 Uiso calc R 1 1
C C18 0.00666(15) 0.16505(6) 0.10250(19) 0.0221(5) Uani d . 1 1
H H18 0.0290 0.1543 0.1742 0.027 Uiso calc R 1 1
C C19 0.28472(15) 0.16960(6) 0.10056(18) 0.0198(5) Uani d . 1 1
C C20 0.26568(16) 0.18067(7) 0.2121(2) 0.0265(5) Uani d . 1 1
H H20 0.2318 0.1620 0.2621 0.032 Uiso calc R 1 1
C C21 0.29559(17) 0.21857(7) 0.2510(2) 0.0318(6) Uani d . 1 1
H H21 0.2820 0.2258 0.3273 0.038 Uiso calc R 1 1
C C22 0.34522(16) 0.24591(7) 0.1792(2) 0.0325(6) Uani d . 1 1
H H22 0.3657 0.2719 0.2059 0.039 Uiso calc R 1 1
C C23 0.36480(17) 0.23533(7) 0.0687(2) 0.0301(6) Uani d . 1 1
H H23 0.3995 0.2540 0.0194 0.036 Uiso calc R 1 1
C C24 0.33400(16) 0.19760(6) 0.02939(19) 0.0245(5) Uani d . 1 1
H H24 0.3467 0.1908 -0.0473 0.029 Uiso calc R 1 1
C C25 0.46426(15) 0.11180(6) 0.09722(18) 0.0185(5) Uani d . 1 1
C C26 0.49078(16) 0.11686(6) 0.21188(18) 0.0216(5) Uani d . 1 1
H H26 0.4330 0.1130 0.2660 0.026 Uiso calc R 1 1
C C27 0.60024(16) 0.12742(7) 0.24787(19) 0.0266(5) Uani d . 1 1
H H27 0.6178 0.1300 0.3265 0.032 Uiso calc R 1 1
C C28 0.68402(16) 0.13425(7) 0.17007(19) 0.0272(5) Uani d . 1 1
H H28 0.7592 0.1415 0.1949 0.033 Uiso calc R 1 1
C C29 0.65840(16) 0.13047(7) 0.05631(19) 0.0255(5) Uani d . 1 1
H H29 0.7156 0.1357 0.0025 0.031 Uiso calc R 1 1
C C30 0.54913(15) 0.11905(6) 0.01968(18) 0.0226(5) Uani d . 1 1
H H30 0.5324 0.1162 -0.0590 0.027 Uiso calc R 1 1
C C31 0.41525(15) 0.03006(6) 0.00640(18) 0.0188(5) Uani d . 1 1
C C32 0.48037(15) 0.01911(6) 0.10168(19) 0.0226(5) Uani d . 1 1
H H32 0.4679 0.0320 0.1719 0.027 Uiso calc R 1 1
C C33 0.43641(16) 0.01059(6) -0.09509(18) 0.0213(5) Uani d . 1 1
H H33 0.3931 0.0177 -0.1612 0.026 Uiso calc R 1 1
C C51 0.84424(15) 0.09214(6) 0.45538(17) 0.0192(5) Uani d . 1 1
C C52 0.82111(15) 0.12905(6) 0.50651(17) 0.0183(5) Uani d . 1 1
C C53 0.71452(15) 0.13535(6) 0.55767(17) 0.0182(5) Uani d . 1 1
C C54 0.62987(15) 0.10518(6) 0.55332(17) 0.0179(5) Uani d . 1 1
C C55 0.65494(15) 0.06796(6) 0.50527(17) 0.0185(5) Uani d . 1 1
C C56 0.76152(15) 0.06202(6) 0.45783(17) 0.0189(5) Uani d . 1 1
H H56 0.7785 0.0366 0.4261 0.023 Uiso calc R 1 1
C C57 0.95497(15) 0.08275(6) 0.40007(18) 0.0200(5) Uani d . 1 1
C C58 0.95401(17) 0.06518(7) 0.29348(19) 0.0247(5) Uani d . 1 1
H H58 0.8829 0.0601 0.2553 0.030 Uiso calc R 1 1
C C59 1.05509(17) 0.05505(7) 0.2421(2) 0.0282(5) Uani d . 1 1
H H59 1.0529 0.0432 0.1690 0.034 Uiso calc R 1 1
C C60 1.15894(17) 0.06214(7) 0.2965(2) 0.0299(6) Uani d . 1 1
H H60 1.2283 0.0552 0.2610 0.036 Uiso calc R 1 1
C C61 1.16184(16) 0.07924(7) 0.4026(2) 0.0293(6) Uani d . 1 1
H H61 1.2334 0.0843 0.4400 0.035 Uiso calc R 1 1
C C62 1.06080(16) 0.08917(6) 0.4553(2) 0.0248(5) Uani d . 1 1
H H62 1.0635 0.1004 0.5292 0.030 Uiso calc R 1 1
C C63 0.90934(15) 0.16178(6) 0.50598(18) 0.0177(5) Uani d . 1 1
C C64 0.94331(15) 0.17797(6) 0.40392(18) 0.0221(5) Uani d . 1 1
H H64 0.9076 0.1693 0.3350 0.026 Uiso calc R 1 1
C C65 1.02910(16) 0.20665(7) 0.40207(19) 0.0254(5) Uani d . 1 1
H H65 1.0516 0.2177 0.3320 0.031 Uiso calc R 1 1
C C66 1.08194(16) 0.21919(7) 0.5015(2) 0.0249(5) Uani d . 1 1
H H66 1.1412 0.2387 0.4997 0.030 Uiso calc R 1 1
C C67 1.04892(16) 0.20347(6) 0.60354(19) 0.0242(5) Uani d . 1 1
H H67 1.0848 0.2123 0.6722 0.029 Uiso calc R 1 1
C C68 0.96290(15) 0.17467(6) 0.60547(18) 0.0215(5) Uani d . 1 1
H H68 0.9406 0.1637 0.6758 0.026 Uiso calc R 1 1
C C69 0.68996(14) 0.17338(6) 0.61952(17) 0.0185(5) Uani d . 1 1
C C70 0.68000(15) 0.21026(6) 0.56543(19) 0.0222(5) Uani d . 1 1
H H70 0.6919 0.2119 0.4863 0.027 Uiso calc R 1 1
C C71 0.65306(16) 0.24471(7) 0.6247(2) 0.0266(5) Uani d . 1 1
H H71 0.6468 0.2697 0.5864 0.032 Uiso calc R 1 1
C C72 0.63538(16) 0.24269(7) 0.7398(2) 0.0292(6) Uani d . 1 1
H H72 0.6164 0.2662 0.7806 0.035 Uiso calc R 1 1
C C73 0.64537(16) 0.20616(7) 0.7955(2) 0.0277(5) Uani d . 1 1
H H73 0.6337 0.2046 0.8746 0.033 Uiso calc R 1 1
C C74 0.67235(15) 0.17201(7) 0.73564(18) 0.0228(5) Uani d . 1 1
H H74 0.6790 0.1471 0.7744 0.027 Uiso calc R 1 1
C C75 0.51249(15) 0.11396(6) 0.59604(17) 0.0182(5) Uani d . 1 1
C C76 0.44364(15) 0.14222(6) 0.53870(18) 0.0205(5) Uani d . 1 1
H H76 0.4724 0.1558 0.4747 0.025 Uiso calc R 1 1
C C77 0.33408(16) 0.15056(6) 0.57449(18) 0.0241(5) Uani d . 1 1
H H77 0.2874 0.1693 0.5341 0.029 Uiso calc R 1 1
C C78 0.29293(16) 0.13157(7) 0.66898(19) 0.0281(6) Uani d . 1 1
H H78 0.2182 0.1375 0.6942 0.034 Uiso calc R 1 1
C C79 0.36055(16) 0.10396(7) 0.72685(19) 0.0277(5) Uani d . 1 1
H H79 0.3324 0.0910 0.7920 0.033 Uiso calc R 1 1
C C80 0.46952(16) 0.09522(7) 0.68986(18) 0.0234(5) Uani d . 1 1
H H80 0.5152 0.0760 0.7298 0.028 Uiso calc R 1 1
C C81 0.57350(15) 0.03349(6) 0.50297(17) 0.0182(5) Uani d . 1 1
C C82 0.46277(15) 0.03662(6) 0.45743(18) 0.0213(5) Uani d . 1 1
H H82 0.4364 0.0615 0.4278 0.026 Uiso calc R 1 1
C C83 0.60948(15) -0.00343(6) 0.54501(18) 0.0215(5) Uani d . 1 1
H H83 0.6850 -0.0061 0.5761 0.026 Uiso calc R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C2 C1 C6 . . 119.12(18)
C2 C1 C7 . . 122.89(17)
C6 C1 C7 . . 117.97(19)
C1 C2 C3 . . 119.73(17)
C1 C2 C13 . . 120.65(17)
C3 C2 C13 . . 119.49(18)
C2 C3 C4 . . 120.51(19)
C2 C3 C19 . . 121.14(17)
C4 C3 C19 . . 118.13(17)
C3 C4 C5 . . 119.49(17)
C3 C4 C25 . . 119.27(18)
C5 C4 C25 . . 121.08(16)
C4 C5 C6 . . 119.22(17)
C4 C5 C31 . . 122.42(17)
C6 C5 C31 . . 118.34(18)
C1 C6 C5 . . 121.9(2)
C1 C6 H6 . . 119.1
C5 C6 H6 . . 119.1
C1 C7 C8 . . 119.73(17)
C1 C7 C12 . . 122.24(19)
C8 C7 C12 . . 118.01(19)
C7 C8 H8 . . 119.3
C7 C8 C9 . . 121.4(2)
H8 C8 C9 . . 119.3
C8 C9 H9 . . 120.1
C8 C9 C10 . . 119.8(2)
H9 C9 C10 . . 120.1
C9 C10 H10 . . 120.1
C9 C10 C11 . . 119.8(2)
H10 C10 C11 . . 120.1
C10 C11 H11 . . 119.8
C10 C11 C12 . . 120.4(2)
H11 C11 C12 . . 119.8
C7 C12 C11 . . 120.5(2)
C7 C12 H12 . . 119.7
C11 C12 H12 . . 119.7
C2 C13 C14 . . 119.65(18)
C2 C13 C18 . . 121.75(18)
C14 C13 C18 . . 118.60(18)
C13 C14 H14 . . 119.5
C13 C14 C15 . . 120.98(19)
H14 C14 C15 . . 119.5
C14 C15 H15 . . 120.1
C14 C15 C16 . . 119.8(2)
H15 C15 C16 . . 120.1
C15 C16 H16 . . 120.1
C15 C16 C17 . . 119.80(19)
H16 C16 C17 . . 120.1
C16 C17 H17 . . 119.9
C16 C17 C18 . . 120.3(2)
H17 C17 C18 . . 119.9
C13 C18 C17 . . 120.5(2)
C13 C18 H18 . . 119.7
C17 C18 H18 . . 119.7
C3 C19 C20 . . 121.8(2)
C3 C19 C24 . . 119.9(2)
C20 C19 C24 . . 118.2(2)
C19 C20 H20 . . 119.6
C19 C20 C21 . . 120.7(2)
H20 C20 C21 . . 119.6
C20 C21 H21 . . 119.9
C20 C21 C22 . . 120.2(2)
H21 C21 C22 . . 119.9
C21 C22 H22 . . 120.1
C21 C22 C23 . . 119.7(2)
H22 C22 C23 . . 120.1
C22 C23 H23 . . 119.9
C22 C23 C24 . . 120.2(2)
H23 C23 C24 . . 119.9
C19 C24 C23 . . 120.9(2)
C19 C24 H24 . . 119.5
C23 C24 H24 . . 119.5
C4 C25 C26 . . 121.43(17)
C4 C25 C30 . . 120.07(19)
C26 C25 C30 . . 118.48(18)
C25 C26 H26 . . 119.6
C25 C26 C27 . . 120.73(19)
H26 C26 C27 . . 119.6
C26 C27 H27 . . 119.9
C26 C27 C28 . . 120.2(2)
H27 C27 C28 . . 119.9
C27 C28 H28 . . 120.1
C27 C28 C29 . . 119.77(19)
H28 C28 C29 . . 120.1
C28 C29 H29 . . 119.9
C28 C29 C30 . . 120.28(19)
H29 C29 C30 . . 119.9
C25 C30 C29 . . 120.5(2)
C25 C30 H30 . . 119.8
C29 C30 H30 . . 119.8
C5 C31 C32 . . 121.97(19)
C5 C31 C33 . . 120.01(18)
C32 C31 C33 . . 118.02(18)
C31 C32 H32 . . 119.7
C31 C32 C33 . 3_655 120.6(2)
H32 C32 C33 . 3_655 119.7
C31 C33 C32 . 3_655 121.35(19)
C31 C33 H33 . . 119.3
C32 C33 H33 3_655 . 119.3
C52 C51 C56 . . 118.85(17)
C52 C51 C57 . . 123.41(17)
C56 C51 C57 . . 117.72(18)
C51 C52 C53 . . 119.80(17)
C51 C52 C63 . . 119.81(16)
C53 C52 C63 . . 120.38(18)
C52 C53 C54 . . 120.15(19)
C52 C53 C69 . . 121.16(17)
C54 C53 C69 . . 118.67(16)
C53 C54 C55 . . 119.60(17)
C53 C54 C75 . . 119.56(18)
C55 C54 C75 . . 120.79(17)
C54 C55 C56 . . 119.22(17)
C54 C55 C81 . . 123.43(16)
C56 C55 C81 . . 117.34(18)
C51 C56 C55 . . 122.2(2)
C51 C56 H56 . . 118.9
C55 C56 H56 . . 118.9
C51 C57 C58 . . 119.83(17)
C51 C57 C62 . . 121.79(18)
C58 C57 C62 . . 118.30(18)
C57 C58 H58 . . 119.5
C57 C58 C59 . . 120.96(19)
H58 C58 C59 . . 119.5
C58 C59 H59 . . 119.9
C58 C59 C60 . . 120.2(2)
H59 C59 C60 . . 119.9
C59 C60 H60 . . 120.1
C59 C60 C61 . . 119.79(19)
H60 C60 C61 . . 120.1
C60 C61 H61 . . 119.8
C60 C61 C62 . . 120.4(2)
H61 C61 C62 . . 119.8
C57 C62 C61 . . 120.3(2)
C57 C62 H62 . . 119.8
C61 C62 H62 . . 119.8
C52 C63 C64 . . 119.85(18)
C52 C63 C68 . . 121.11(18)
C64 C63 C68 . . 118.92(18)
C63 C64 H64 . . 119.8
C63 C64 C65 . . 120.3(2)
H64 C64 C65 . . 119.8
C64 C65 H65 . . 119.9
C64 C65 C66 . . 120.3(2)
H65 C65 C66 . . 119.9
C65 C66 H66 . . 120.0
C65 C66 C67 . . 120.08(19)
H66 C66 C67 . . 120.0
C66 C67 H67 . . 120.2
C66 C67 C68 . . 119.7(2)
H67 C67 C68 . . 120.2
C63 C68 C67 . . 120.7(2)
C63 C68 H68 . . 119.6
C67 C68 H68 . . 119.6
C53 C69 C70 . . 122.71(19)
C53 C69 C74 . . 119.26(19)
C70 C69 C74 . . 118.0(2)
C69 C70 H70 . . 119.4
C69 C70 C71 . . 121.2(2)
H70 C70 C71 . . 119.4
C70 C71 H71 . . 120.0
C70 C71 C72 . . 119.9(2)
H71 C71 C72 . . 120.0
C71 C72 H72 . . 120.1
C71 C72 C73 . . 119.8(2)
H72 C72 C73 . . 120.1
C72 C73 H73 . . 120.1
C72 C73 C74 . . 119.9(2)
H73 C73 C74 . . 120.1
C69 C74 C73 . . 121.2(2)
C69 C74 H74 . . 119.4
C73 C74 H74 . . 119.4
C54 C75 C76 . . 119.06(18)
C54 C75 C80 . . 122.43(18)
C76 C75 C80 . . 118.51(18)
C75 C76 H76 . . 119.7
C75 C76 C77 . . 120.65(19)
H76 C76 C77 . . 119.7
C76 C77 H77 . . 120.1
C76 C77 C78 . . 119.9(2)
H77 C77 C78 . . 120.1
C77 C78 H78 . . 120.0
C77 C78 C79 . . 119.96(19)
H78 C78 C79 . . 120.0
C78 C79 H79 . . 120.0
C78 C79 C80 . . 120.1(2)
H79 C79 C80 . . 120.0
C75 C80 C79 . . 120.9(2)
C75 C80 H80 . . 119.5
C79 C80 H80 . . 119.5
C55 C81 C82 . . 122.34(19)
C55 C81 C83 . . 119.32(17)
C82 C81 C83 . . 118.32(18)
C81 C82 H82 . . 119.8
C81 C82 C83 . 3_656 120.4(2)
H82 C82 C83 . 3_656 119.8
C81 C83 C82 . 3_656 121.33(18)
C81 C83 H83 . . 119.3
C82 C83 H83 3_656 . 119.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.398(3)
C1 C6 . 1.396(3)
C1 C7 . 1.497(3)
C2 C3 . 1.409(3)
C2 C13 . 1.498(3)
C3 C4 . 1.409(3)
C3 C19 . 1.496(3)
C4 C5 . 1.401(3)
C4 C25 . 1.501(3)
C5 C6 . 1.396(3)
C5 C31 . 1.494(3)
C6 H6 . 0.950
C7 C8 . 1.394(3)
C7 C12 . 1.396(3)
C8 H8 . 0.950
C8 C9 . 1.384(3)
C9 H9 . 0.950
C9 C10 . 1.383(3)
C10 H10 . 0.950
C10 C11 . 1.380(3)
C11 H11 . 0.950
C11 C12 . 1.391(3)
C12 H12 . 0.950
C13 C14 . 1.385(3)
C13 C18 . 1.388(3)
C14 H14 . 0.950
C14 C15 . 1.385(3)
C15 H15 . 0.950
C15 C16 . 1.384(3)
C16 H16 . 0.950
C16 C17 . 1.376(3)
C17 H17 . 0.950
C17 C18 . 1.388(3)
C18 H18 . 0.950
C19 C20 . 1.392(3)
C19 C24 . 1.391(3)
C20 H20 . 0.950
C20 C21 . 1.386(3)
C21 H21 . 0.950
C21 C22 . 1.383(3)
C22 H22 . 0.950
C22 C23 . 1.376(3)
C23 H23 . 0.950
C23 C24 . 1.385(3)
C24 H24 . 0.950
C25 C26 . 1.392(3)
C25 C30 . 1.388(3)
C26 H26 . 0.950
C26 C27 . 1.382(3)
C27 H27 . 0.950
C27 C28 . 1.378(3)
C28 H28 . 0.950
C28 C29 . 1.375(3)
C29 H29 . 0.950
C29 C30 . 1.390(3)
C30 H30 . 0.950
C31 C32 . 1.391(3)
C31 C33 . 1.391(3)
C32 H32 . 0.950
C32 C33 3_655 1.391(3)
C33 C32 3_655 1.391(3)
C33 H33 . 0.950
C51 C52 . 1.400(3)
C51 C56 . 1.394(3)
C51 C57 . 1.497(3)
C52 C53 . 1.413(3)
C52 C63 . 1.501(3)
C53 C54 . 1.410(3)
C53 C69 . 1.495(3)
C54 C55 . 1.399(3)
C54 C75 . 1.501(3)
C55 C56 . 1.392(3)
C55 C81 . 1.491(3)
C56 H56 . 0.950
C57 C58 . 1.389(3)
C57 C62 . 1.399(3)
C58 H58 . 0.950
C58 C59 . 1.383(3)
C59 H59 . 0.950
C59 C60 . 1.378(3)
C60 H60 . 0.950
C60 C61 . 1.377(3)
C61 H61 . 0.950
C61 C62 . 1.388(3)
C62 H62 . 0.950
C63 C64 . 1.388(3)
C63 C68 . 1.385(3)
C64 H64 . 0.950
C64 C65 . 1.385(3)
C65 H65 . 0.950
C65 C66 . 1.378(3)
C66 H66 . 0.950
C66 C67 . 1.379(3)
C67 H67 . 0.950
C67 C68 . 1.390(3)
C68 H68 . 0.950
C69 C70 . 1.389(3)
C69 C74 . 1.393(3)
C70 H70 . 0.950
C70 C71 . 1.386(3)
C71 H71 . 0.950
C71 C72 . 1.382(3)
C72 H72 . 0.950
C72 C73 . 1.388(3)
C73 H73 . 0.950
C73 C74 . 1.381(3)
C74 H74 . 0.950
C75 C76 . 1.401(3)
C75 C80 . 1.378(3)
C76 H76 . 0.950
C76 C77 . 1.386(3)
C77 H77 . 0.950
C77 C78 . 1.381(3)
C78 H78 . 0.950
C78 C79 . 1.382(3)
C79 H79 . 0.950
C79 C80 . 1.387(3)
C80 H80 . 0.950
C81 C82 . 1.391(3)
C81 C83 . 1.388(3)
C82 H82 . 0.950
C82 C83 3_656 1.391(3)
C83 C82 3_656 1.391(3)
C83 H83 . 0.950
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C27 H27 CgA . 0.95 2.68 3.58 157 y
C66 H66 C23 4_666 0.95 2.85 3.701(3) 150 y
C79 H79 CgB 1_556 0.95 2.68 3.61 165 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
C6 C1 C2 C3 . 2.0(3)
C6 C1 C2 C13 . 177.90(18)
C7 C1 C2 C3 . -176.12(18)
C7 C1 C2 C13 . -0.3(3)
C1 C2 C3 C4 . -0.3(3)
C1 C2 C3 C19 . 174.24(19)
C13 C2 C3 C4 . -176.23(18)
C13 C2 C3 C19 . -1.7(3)
C2 C3 C4 C5 . -1.5(3)
C2 C3 C4 C25 . 173.84(18)
C19 C3 C4 C5 . -176.22(19)
C19 C3 C4 C25 . -0.9(3)
C3 C4 C5 C6 . 1.6(3)
C3 C4 C5 C31 . 179.61(19)
C25 C4 C5 C6 . -173.70(18)
C25 C4 C5 C31 . 4.3(3)
C2 C1 C6 C5 . -2.0(3)
C7 C1 C6 C5 . 176.25(18)
C4 C5 C6 C1 . 0.2(3)
C31 C5 C6 C1 . -177.94(19)
C2 C1 C7 C8 . 121.4(2)
C2 C1 C7 C12 . -60.2(3)
C6 C1 C7 C8 . -56.8(3)
C6 C1 C7 C12 . 121.6(2)
C1 C7 C8 C9 . 179.2(2)
C12 C7 C8 C9 . 0.7(3)
C7 C8 C9 C10 . -1.3(3)
C8 C9 C10 C11 . 0.4(3)
C9 C10 C11 C12 . 1.0(4)
C10 C11 C12 C7 . -1.5(3)
C1 C7 C12 C11 . -177.8(2)
C8 C7 C12 C11 . 0.7(3)
C1 C2 C13 C14 . -64.9(3)
C1 C2 C13 C18 . 114.7(2)
C3 C2 C13 C14 . 111.0(2)
C3 C2 C13 C18 . -69.4(3)
C2 C13 C14 C15 . -179.89(19)
C18 C13 C14 C15 . 0.4(3)
C13 C14 C15 C16 . 0.2(3)
C14 C15 C16 C17 . -0.3(3)
C15 C16 C17 C18 . -0.2(3)
C16 C17 C18 C13 . 0.8(3)
C2 C13 C18 C17 . 179.43(18)
C14 C13 C18 C17 . -0.9(3)
C2 C3 C19 C20 . 89.8(2)
C2 C3 C19 C24 . -92.3(2)
C4 C3 C19 C20 . -95.5(2)
C4 C3 C19 C24 . 82.4(2)
C3 C19 C20 C21 . 177.69(18)
C24 C19 C20 C21 . -0.3(3)
C19 C20 C21 C22 . -0.2(3)
C20 C21 C22 C23 . 0.0(3)
C21 C22 C23 C24 . 0.6(3)
C22 C23 C24 C19 . -1.0(3)
C3 C19 C24 C23 . -177.13(17)
C20 C19 C24 C23 . 0.9(3)
C3 C4 C25 C26 . 74.6(3)
C3 C4 C25 C30 . -103.8(2)
C5 C4 C25 C26 . -110.1(2)
C5 C4 C25 C30 . 71.5(3)
C4 C25 C26 C27 . 179.2(2)
C30 C25 C26 C27 . -2.4(3)
C25 C26 C27 C28 . 1.9(3)
C26 C27 C28 C29 . -0.1(3)
C27 C28 C29 C30 . -1.3(3)
C4 C25 C30 C29 . 179.43(19)
C26 C25 C30 C29 . 1.0(3)
C28 C29 C30 C25 . 0.8(3)
C4 C5 C31 C32 . 51.3(3)
C4 C5 C31 C33 . -128.6(2)
C6 C5 C31 C32 . -130.7(2)
C6 C5 C31 C33 . 49.5(3)
C5 C31 C32 C33 3_655 179.81(18)
C33 C31 C32 C33 3_655 -0.3(3)
C5 C31 C33 C32 3_655 -179.81(18)
C32 C31 C33 C32 3_655 0.3(3)
C56 C51 C52 C53 . -1.0(3)
C56 C51 C52 C63 . 179.37(18)
C57 C51 C52 C53 . -179.52(18)
C57 C51 C52 C63 . 0.9(3)
C51 C52 C53 C54 . -2.6(3)
C51 C52 C53 C69 . 175.95(19)
C63 C52 C53 C54 . 177.04(18)
C63 C52 C53 C69 . -4.4(3)
C52 C53 C54 C55 . 4.6(3)
C52 C53 C54 C75 . -172.97(18)
C69 C53 C54 C55 . -173.99(19)
C69 C53 C54 C75 . 8.5(3)
C53 C54 C55 C56 . -2.9(3)
C53 C54 C55 C81 . 176.29(19)
C75 C54 C55 C56 . 174.56(18)
C75 C54 C55 C81 . -6.2(3)
C54 C55 C56 C51 . -0.7(3)
C81 C55 C56 C51 . -179.97(19)
C52 C51 C56 C55 . 2.7(3)
C57 C51 C56 C55 . -178.73(18)
C52 C51 C57 C58 . -132.7(2)
C52 C51 C57 C62 . 50.9(3)
C56 C51 C57 C58 . 48.8(3)
C56 C51 C57 C62 . -127.7(2)
C51 C57 C58 C59 . -177.94(19)
C62 C57 C58 C59 . -1.3(3)
C57 C58 C59 C60 . 0.3(3)
C58 C59 C60 C61 . 0.2(3)
C59 C60 C61 C62 . 0.4(3)
C60 C61 C62 C57 . -1.5(3)
C51 C57 C62 C61 . 178.4(2)
C58 C57 C62 C61 . 1.9(3)
C51 C52 C63 C64 . 62.9(3)
C51 C52 C63 C68 . -113.3(2)
C53 C52 C63 C64 . -116.7(2)
C53 C52 C63 C68 . 67.1(3)
C52 C63 C64 C65 . -176.51(18)
C68 C63 C64 C65 . -0.3(3)
C63 C64 C65 C66 . 0.4(3)
C64 C65 C66 C67 . -0.6(3)
C65 C66 C67 C68 . 0.6(3)
C52 C63 C68 C67 . 176.51(18)
C64 C63 C68 C67 . 0.3(3)
C66 C67 C68 C63 . -0.5(3)
C52 C53 C69 C70 . 67.1(3)
C52 C53 C69 C74 . -115.2(2)
C54 C53 C69 C70 . -114.4(2)
C54 C53 C69 C74 . 63.4(2)
C53 C69 C70 C71 . 177.63(17)
C74 C69 C70 C71 . -0.2(3)
C69 C70 C71 C72 . -0.1(3)
C70 C71 C72 C73 . 0.4(3)
C71 C72 C73 C74 . -0.3(3)
C72 C73 C74 C69 . 0.0(3)
C53 C69 C74 C73 . -177.65(17)
C70 C69 C74 C73 . 0.2(3)
C53 C54 C75 C76 . 66.0(3)
C53 C54 C75 C80 . -114.0(2)
C55 C54 C75 C76 . -111.5(2)
C55 C54 C75 C80 . 68.5(3)
C54 C75 C76 C77 . 178.84(18)
C80 C75 C76 C77 . -1.1(3)
C75 C76 C77 C78 . 1.4(3)
C76 C77 C78 C79 . -0.7(3)
C77 C78 C79 C80 . -0.2(3)
C54 C75 C80 C79 . -179.81(19)
C76 C75 C80 C79 . 0.1(3)
C78 C79 C80 C75 . 0.5(3)
C54 C55 C81 C82 . 54.8(3)
C54 C55 C81 C83 . -126.8(2)
C56 C55 C81 C82 . -125.9(2)
C56 C55 C81 C83 . 52.4(3)
C55 C81 C82 C83 3_656 178.67(19)
C83 C81 C82 C83 3_656 0.3(3)
C55 C81 C83 C82 3_656 -178.72(19)
C82 C81 C83 C82 3_656 -0.3(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139061234
