#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/37/7233712.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_7233712
loop_
_publ_author_name
'Sebastien Thiery'
'Denis Tondelier'
'Celine Declairieux'
'Gijun Seo'
'Bernard Geffroy'
'Olivier Jeannin'
'Joelle Rault-Berthelot'
'Remi Metivier'
'Cyril Poriel'
_publ_section_title
;
 9,9'-Spirobifluorene and 4-phenyl-9,9'-spirobifluorene: pure hydrocarbon
 small molecules as hosts for efficient green and blue PhOLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4156
_journal_page_last               4166
_journal_paper_doi               10.1039/C4TC00171K
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C31 H20'
_chemical_formula_sum            'C31 H20'
_chemical_formula_weight         392.47
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                106.1120(10)
_cell_angle_beta                 91.4430(10)
_cell_angle_gamma                92.9300(10)
_cell_formula_units_Z            4
_cell_length_a                   9.7817(3)
_cell_length_b                   13.8740(5)
_cell_length_c                   16.0080(5)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.43
_cell_volume                     2082.65(12)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (ALtomare et al., 1999))'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34015
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0581
_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)+(0.0824P)²+1.6516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                8364
_reflns_number_total             9483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-4156.cif
_cod_data_source_block           import
_cod_depositor_comments
;

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_moiety     'C62 H40'
_cod_original_formula_sum        'C62 H40'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     784.94
_cod_database_code               7233712
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 0.24058(16) 0.57788(12) 0.27462(10) 0.0210(3) Uani 1 1 d . . .
C2 C 0.27097(16) 0.68230(12) 0.30630(10) 0.0195(3) Uani 1 1 d . . .
C3 C 0.31787(15) 0.74725(12) 0.39326(10) 0.0196(3) Uani 1 1 d . . .
C4 C 0.34728(17) 0.72684(12) 0.47231(10) 0.0230(3) Uani 1 1 d . . .
H4 H 0.3470 0.6608 0.4752 0.028 Uiso 1 1 calc R . .
C5 C 0.37716(18) 0.80658(13) 0.54693(11) 0.0259(3) Uani 1 1 d . . .
H5 H 0.3966 0.7932 0.5996 0.031 Uiso 1 1 calc R . .
C6 C 0.37829(17) 0.90587(13) 0.54347(11) 0.0250(3) Uani 1 1 d . . .
H6 H 0.3979 0.9582 0.5937 0.030 Uiso 1 1 calc R . .
C7 C 0.35002(17) 0.92676(12) 0.46454(11) 0.0229(3) Uani 1 1 d . . .
H7 H 0.3510 0.9929 0.4617 0.027 Uiso 1 1 calc R . .
C8 C 0.32050(16) 0.84783(12) 0.39053(10) 0.0202(3) Uani 1 1 d . . .
C9 C 0.28528(16) 0.85409(12) 0.29870(10) 0.0203(3) Uani 1 1 d . . .
C10 C 0.24353(16) 0.74470(12) 0.25237(10) 0.0209(3) Uani 1 1 d . . .
C11 C 0.18106(18) 0.70737(13) 0.17035(11) 0.0262(3) Uani 1 1 d . . .
H11 H 0.1640 0.7497 0.1358 0.031 Uiso 1 1 calc R . .
C12 C 0.14437(19) 0.60475(14) 0.14075(11) 0.0294(4) Uani 1 1 d . . .
H12 H 0.0989 0.5783 0.0869 0.035 Uiso 1 1 calc R . .
C13 C 0.17585(18) 0.54182(13) 0.19192(11) 0.0261(3) Uani 1 1 d . . .
H13 H 0.1530 0.4733 0.1704 0.031 Uiso 1 1 calc R . .
C14 C 0.18037(17) 0.93081(12) 0.29572(10) 0.0221(3) Uani 1 1 d . . .
C15 C 0.04371(18) 0.92919(14) 0.31589(12) 0.0289(4) Uani 1 1 d . . .
H15 H 0.0034 0.8755 0.3324 0.035 Uiso 1 1 calc R . .
C16 C -0.0323(2) 1.01026(15) 0.31081(13) 0.0363(4) Uani 1 1 d . . .
H16 H -0.1240 1.0109 0.3248 0.044 Uiso 1 1 calc R . .
C17 C 0.0277(2) 1.08983(15) 0.28507(14) 0.0383(5) Uani 1 1 d . . .
H17 H -0.0247 1.1428 0.2817 0.046 Uiso 1 1 calc R . .
C18 C 0.1644(2) 1.09144(14) 0.26440(12) 0.0325(4) Uani 1 1 d . . .
H18 H 0.2040 1.1448 0.2471 0.039 Uiso 1 1 calc R . .
C19 C 0.24123(18) 1.01159(12) 0.27000(10) 0.0238(3) Uani 1 1 d . . .
C20 C 0.38447(18) 0.99125(12) 0.24991(10) 0.0233(3) Uani 1 1 d . . .
C21 C 0.4873(2) 1.04685(14) 0.22158(11) 0.0301(4) Uani 1 1 d . . .
H21 H 0.4712 1.1096 0.2144 0.036 Uiso 1 1 calc R . .
C22 C 0.6139(2) 1.00644(15) 0.20442(12) 0.0350(4) Uani 1 1 d . . .
H22 H 0.6835 1.0429 0.1859 0.042 Uiso 1 1 calc R . .
C23 C 0.63823(19) 0.91238(15) 0.21447(12) 0.0338(4) Uani 1 1 d . . .
H23 H 0.7233 0.8862 0.2017 0.041 Uiso 1 1 calc R . .
C24 C 0.53626(18) 0.85676(14) 0.24360(12) 0.0282(4) Uani 1 1 d . . .
H24 H 0.5527 0.7940 0.2506 0.034 Uiso 1 1 calc R . .
C25 C 0.41026(17) 0.89719(12) 0.26184(10) 0.0217(3) Uani 1 1 d . . .
C26 C 0.27453(16) 0.50439(11) 0.32306(10) 0.0206(3) Uani 1 1 d . . .
C27 C 0.40783(17) 0.50093(12) 0.35579(11) 0.0251(3) Uani 1 1 d . . .
H27 H 0.4751 0.5487 0.3511 0.030 Uiso 1 1 calc R . .
C28 C 0.4412(2) 0.42728(14) 0.39519(12) 0.0312(4) Uani 1 1 d . . .
H28 H 0.5304 0.4255 0.4160 0.037 Uiso 1 1 calc R . .
C29 C 0.3409(2) 0.35627(14) 0.40350(12) 0.0343(4) Uani 1 1 d . . .
H29 H 0.3627 0.3071 0.4301 0.041 Uiso 1 1 calc R . .
C30 C 0.2080(2) 0.35897(14) 0.37201(12) 0.0318(4) Uani 1 1 d . . .
H30 H 0.1407 0.3118 0.3781 0.038 Uiso 1 1 calc R . .
C31 C 0.17516(18) 0.43167(12) 0.33150(11) 0.0253(3) Uani 1 1 d . . .
H31 H 0.0862 0.4321 0.3097 0.030 Uiso 1 1 calc R . .
C32 C 0.81716(17) 0.52938(13) 0.34697(11) 0.0259(3) Uani 1 1 d . . .
C33 C 0.77450(17) 0.48532(13) 0.25965(11) 0.0253(3) Uani 1 1 d . . .
C34 C 0.74710(17) 0.52938(13) 0.18732(12) 0.0267(4) Uani 1 1 d . . .
C35 C 0.7604(2) 0.62859(14) 0.17918(13) 0.0327(4) Uani 1 1 d . . .
H35 H 0.7920 0.6817 0.2263 0.039 Uiso 1 1 calc R . .
C36 C 0.7259(2) 0.64532(16) 0.10061(14) 0.0394(5) Uani 1 1 d . . .
H36 H 0.7346 0.7104 0.0954 0.047 Uiso 1 1 calc R . .
C37 C 0.6789(2) 0.56832(16) 0.02970(14) 0.0398(5) Uani 1 1 d . . .
H37 H 0.6545 0.5819 -0.0222 0.048 Uiso 1 1 calc R . .
C38 C 0.6679(2) 0.46976(15) 0.03576(13) 0.0331(4) Uani 1 1 d . . .
H38 H 0.6373 0.4173 -0.0122 0.040 Uiso 1 1 calc R . .
C39 C 0.70320(17) 0.45097(13) 0.11409(11) 0.0256(3) Uani 1 1 d . . .
C40 C 0.70310(17) 0.34885(12) 0.13271(10) 0.0221(3) Uani 1 1 d . . .
C41 C 0.75295(17) 0.37923(13) 0.22776(11) 0.0241(3) Uani 1 1 d . . .
C42 C 0.77713(18) 0.31673(14) 0.27908(12) 0.0274(4) Uani 1 1 d . . .
H42 H 0.7631 0.2474 0.2571 0.033 Uiso 1 1 calc R . .
C43 C 0.82340(18) 0.36049(15) 0.36540(12) 0.0288(4) Uani 1 1 d . . .
H43 H 0.8426 0.3199 0.4012 0.035 Uiso 1 1 calc R . .
C44 C 0.84080(18) 0.46470(14) 0.39789(12) 0.0285(4) Uani 1 1 d . . .
H44 H 0.8693 0.4922 0.4559 0.034 Uiso 1 1 calc R . .
C45 C 0.56306(17) 0.29083(12) 0.11529(10) 0.0217(3) Uani 1 1 d . . .
C46 C 0.43962(18) 0.32005(13) 0.15169(11) 0.0260(3) Uani 1 1 d . . .
H46 H 0.4346 0.3813 0.1937 0.031 Uiso 1 1 calc R . .
C47 C 0.32276(18) 0.25577(14) 0.12407(12) 0.0286(4) Uani 1 1 d . . .
H47 H 0.2392 0.2741 0.1482 0.034 Uiso 1 1 calc R . .
C48 C 0.33010(19) 0.16452(14) 0.06081(13) 0.0300(4) Uani 1 1 d . . .
H48 H 0.2512 0.1227 0.0429 0.036 Uiso 1 1 calc R . .
C49 C 0.45379(18) 0.13506(13) 0.02396(12) 0.0272(4) Uani 1 1 d . . .
H49 H 0.4582 0.0742 -0.0186 0.033 Uiso 1 1 calc R . .
C50 C 0.57109(17) 0.19851(12) 0.05211(10) 0.0220(3) Uani 1 1 d . . .
C51 C 0.71369(17) 0.18777(12) 0.02614(10) 0.0225(3) Uani 1 1 d . . .
C52 C 0.77429(19) 0.10940(13) -0.03282(11) 0.0277(4) Uani 1 1 d . . .
H52 H 0.7225 0.0516 -0.0631 0.033 Uiso 1 1 calc R . .
C53 C 0.9138(2) 0.11969(14) -0.04536(12) 0.0320(4) Uani 1 1 d . . .
H53 H 0.9562 0.0678 -0.0837 0.038 Uiso 1 1 calc R . .
C54 C 0.99080(19) 0.20699(15) -0.00109(12) 0.0320(4) Uani 1 1 d . . .
H54 H 1.0837 0.2131 -0.0110 0.038 Uiso 1 1 calc R . .
C55 C 0.93061(18) 0.28524(14) 0.05792(12) 0.0290(4) Uani 1 1 d . . .
H55 H 0.9824 0.3434 0.0874 0.035 Uiso 1 1 calc R . .
C56 C 0.79205(17) 0.27472(12) 0.07188(10) 0.0225(3) Uani 1 1 d . . .
C57 C 0.83523(18) 0.64026(13) 0.38870(11) 0.0255(3) Uani 1 1 d . . .
C58 C 0.95898(19) 0.68272(14) 0.43246(12) 0.0290(4) Uani 1 1 d . . .
H58 H 1.0326 0.6427 0.4317 0.035 Uiso 1 1 calc R . .
C59 C 0.9724(2) 0.78391(14) 0.47692(13) 0.0331(4) Uani 1 1 d . . .
H59 H 1.0557 0.8120 0.5046 0.040 Uiso 1 1 calc R . .
C60 C 0.8625(2) 0.84325(14) 0.48031(12) 0.0325(4) Uani 1 1 d . . .
H60 H 0.8713 0.9105 0.5123 0.039 Uiso 1 1 calc R . .
C61 C 0.73887(19) 0.80371(13) 0.43641(12) 0.0301(4) Uani 1 1 d . . .
H61 H 0.6655 0.8442 0.4382 0.036 Uiso 1 1 calc R . .
C62 C 0.72681(19) 0.70309(14) 0.39002(12) 0.0299(4) Uani 1 1 d . . .
H62 H 0.6453 0.6766 0.3591 0.036 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 0.0033 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
C13 C1 C2 117.45(15) . .
C13 C1 C26 118.52(14) . .
C2 C1 C26 124.03(14) . .
C1 C2 C10 119.46(14) . .
C1 C2 C3 132.09(14) . .
C10 C2 C3 108.18(13) . .
C4 C3 C8 119.13(14) . .
C4 C3 C2 132.61(15) . .
C8 C3 C2 108.07(13) . .
C5 C4 C3 119.38(15) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 120.91(15) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C7 120.00(15) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C8 C7 C6 119.15(15) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C7 C8 C3 121.43(15) . .
C7 C8 C9 127.53(14) . .
C3 C8 C9 111.04(13) . .
C10 C9 C14 116.59(13) . .
C10 C9 C8 101.19(12) . .
C14 C9 C8 113.68(13) . .
C10 C9 C25 114.54(13) . .
C14 C9 C25 101.24(13) . .
C8 C9 C25 109.97(13) . .
C11 C10 C2 122.10(15) . .
C11 C10 C9 126.96(15) . .
C2 C10 C9 110.88(13) . .
C10 C11 C12 118.43(16) . .
C10 C11 H11 120.8 . .
C12 C11 H11 120.8 . .
C13 C12 C11 119.98(16) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C1 122.45(15) . .
C12 C13 H13 118.8 . .
C1 C13 H13 118.8 . .
C15 C14 C19 120.85(16) . .
C15 C14 C9 128.55(15) . .
C19 C14 C9 110.59(14) . .
C14 C15 C16 118.39(18) . .
C14 C15 H15 120.8 . .
C16 C15 H15 120.8 . .
C17 C16 C15 120.74(18) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C18 C17 C16 121.01(17) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 118.71(18) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.6 . .
C18 C19 C14 120.30(17) . .
C18 C19 C20 130.88(17) . .
C14 C19 C20 108.78(14) . .
C21 C20 C25 120.31(16) . .
C21 C20 C19 131.28(16) . .
C25 C20 C19 108.40(14) . .
C22 C21 C20 118.57(17) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
C21 C22 C23 121.01(17) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C22 C23 C24 120.71(18) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C25 C24 C23 118.55(17) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
C24 C25 C20 120.83(16) . .
C24 C25 C9 128.55(15) . .
C20 C25 C9 110.59(14) . .
C31 C26 C27 118.17(15) . .
C31 C26 C1 120.27(15) . .
C27 C26 C1 121.40(14) . .
C28 C27 C26 121.10(16) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C29 119.85(17) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C30 C29 C28 119.84(17) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C31 120.32(17) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C30 C31 C26 120.71(17) . .
C30 C31 H31 119.6 . .
C26 C31 H31 119.6 . .
C44 C32 C33 117.14(16) . .
C44 C32 C57 118.48(15) . .
C33 C32 C57 124.36(16) . .
C32 C33 C41 119.86(16) . .
C32 C33 C34 131.74(16) . .
C41 C33 C34 108.39(14) . .
C39 C34 C35 118.65(17) . .
C39 C34 C33 107.88(15) . .
C35 C34 C33 133.44(16) . .
C36 C35 C34 119.21(18) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
C37 C36 C35 121.78(19) . .
C37 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C36 C37 C38 119.93(19) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C39 C38 C37 119.30(18) . .
C39 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
C38 C39 C34 121.07(17) . .
C38 C39 C40 127.13(16) . .
C34 C39 C40 111.79(15) . .
C41 C40 C39 101.19(13) . .
C41 C40 C56 114.27(13) . .
C39 C40 C56 113.32(14) . .
C41 C40 C45 114.15(13) . .
C39 C40 C45 113.35(13) . .
C56 C40 C45 101.15(13) . .
C42 C41 C33 122.04(16) . .
C42 C41 C40 127.29(15) . .
C33 C41 C40 110.67(15) . .
C41 C42 C43 118.07(16) . .
C41 C42 H42 121.0 . .
C43 C42 H42 121.0 . .
C44 C43 C42 120.20(17) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C32 C44 C43 122.64(16) . .
C32 C44 H44 118.7 . .
C43 C44 H44 118.7 . .
C46 C45 C50 120.85(15) . .
C46 C45 C40 128.41(15) . .
C50 C45 C40 110.72(14) . .
C45 C46 C47 118.67(16) . .
C45 C46 H46 120.7 . .
C47 C46 H46 120.7 . .
C48 C47 C46 120.65(17) . .
C48 C47 H47 119.7 . .
C46 C47 H47 119.7 . .
C49 C48 C47 120.84(16) . .
C49 C48 H48 119.6 . .
C47 C48 H48 119.6 . .
C48 C49 C50 118.70(16) . .
C48 C49 H49 120.7 . .
C50 C49 H49 120.7 . .
C49 C50 C45 120.29(16) . .
C49 C50 C51 131.02(15) . .
C45 C50 C51 108.69(14) . .
C52 C51 C56 120.66(16) . .
C52 C51 C50 130.75(16) . .
C56 C51 C50 108.59(14) . .
C53 C52 C51 118.53(16) . .
C53 C52 H52 120.7 . .
C51 C52 H52 120.7 . .
C52 C53 C54 120.64(17) . .
C52 C53 H53 119.7 . .
C54 C53 H53 119.7 . .
C53 C54 C55 120.93(17) . .
C53 C54 H54 119.5 . .
C55 C54 H54 119.5 . .
C56 C55 C54 118.71(17) . .
C56 C55 H55 120.6 . .
C54 C55 H55 120.6 . .
C55 C56 C51 120.51(16) . .
C55 C56 C40 128.67(15) . .
C51 C56 C40 110.82(14) . .
C58 C57 C62 118.34(16) . .
C58 C57 C32 120.27(16) . .
C62 C57 C32 121.26(15) . .
C59 C58 C57 120.41(17) . .
C59 C58 H58 119.8 . .
C57 C58 H58 119.8 . .
C60 C59 C58 120.16(17) . .
C60 C59 H59 119.9 . .
C58 C59 H59 119.9 . .
C59 C60 C61 120.80(17) . .
C59 C60 H60 119.6 . .
C61 C60 H60 119.6 . .
C62 C61 C60 118.91(17) . .
C62 C61 H61 120.5 . .
C60 C61 H61 120.5 . .
C61 C62 C57 121.30(17) . .
C61 C62 H62 119.4 . .
C57 C62 H62 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C13 1.401(2) .
C1 C2 1.409(2) .
C1 C26 1.487(2) .
C2 C10 1.412(2) .
C2 C3 1.480(2) .
C3 C4 1.397(2) .
C3 C8 1.407(2) .
C4 C5 1.397(2) .
C4 H4 0.9300 .
C5 C6 1.393(2) .
C5 H5 0.9300 .
C6 C7 1.397(2) .
C6 H6 0.9300 .
C7 C8 1.384(2) .
C7 H7 0.9300 .
C8 C9 1.528(2) .
C9 C10 1.522(2) .
C9 C14 1.525(2) .
C9 C25 1.536(2) .
C10 C11 1.384(2) .
C11 C12 1.395(2) .
C11 H11 0.9300 .
C12 C13 1.393(2) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.384(2) .
C14 C19 1.407(2) .
C15 C16 1.399(3) .
C15 H15 0.9300 .
C16 C17 1.390(3) .
C16 H16 0.9300 .
C17 C18 1.386(3) .
C17 H17 0.9300 .
C18 C19 1.392(2) .
C18 H18 0.9300 .
C19 C20 1.469(2) .
C20 C21 1.396(2) .
C20 C25 1.404(2) .
C21 C22 1.388(3) .
C21 H21 0.9300 .
C22 C23 1.390(3) .
C22 H22 0.9300 .
C23 C24 1.397(3) .
C23 H23 0.9300 .
C24 C25 1.384(2) .
C24 H24 0.9300 .
C26 C31 1.401(2) .
C26 C27 1.401(2) .
C27 C28 1.389(2) .
C27 H27 0.9300 .
C28 C29 1.390(3) .
C28 H28 0.9300 .
C29 C30 1.388(3) .
C29 H29 0.9300 .
C30 C31 1.388(2) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C44 1.393(3) .
C32 C33 1.404(2) .
C32 C57 1.497(2) .
C33 C41 1.420(2) .
C33 C34 1.477(3) .
C34 C39 1.400(2) .
C34 C35 1.418(3) .
C35 C36 1.378(3) .
C35 H35 0.9300 .
C36 C37 1.375(3) .
C36 H36 0.9300 .
C37 C38 1.396(3) .
C37 H37 0.9300 .
C38 C39 1.389(3) .
C38 H38 0.9300 .
C39 C40 1.527(2) .
C40 C41 1.522(2) .
C40 C56 1.530(2) .
C40 C45 1.531(2) .
C41 C42 1.375(2) .
C42 C43 1.399(3) .
C42 H42 0.9300 .
C43 C44 1.394(3) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 C46 1.384(2) .
C45 C50 1.402(2) .
C46 C47 1.396(2) .
C46 H46 0.9300 .
C47 C48 1.391(3) .
C47 H47 0.9300 .
C48 C49 1.390(3) .
C48 H48 0.9300 .
C49 C50 1.395(2) .
C49 H49 0.9300 .
C50 C51 1.469(2) .
C51 C52 1.396(2) .
C51 C56 1.402(2) .
C52 C53 1.391(3) .
C52 H52 0.9300 .
C53 C54 1.393(3) .
C53 H53 0.9300 .
C54 C55 1.394(3) .
C54 H54 0.9300 .
C55 C56 1.386(2) .
C55 H55 0.9300 .
C57 C58 1.399(2) .
C57 C62 1.404(3) .
C58 C59 1.384(3) .
C58 H58 0.9300 .
C59 C60 1.380(3) .
C59 H59 0.9300 .
C60 C61 1.391(3) .
C60 H60 0.9300 .
C61 C62 1.385(2) .
C61 H61 0.9300 .
C62 H62 0.9300 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C13 C1 C2 C10 -3.9(2) . . . .
C26 C1 C2 C10 175.29(14) . . . .
C13 C1 C2 C3 169.32(16) . . . .
C26 C1 C2 C3 -11.4(3) . . . .
C1 C2 C3 C4 -0.1(3) . . . .
C10 C2 C3 C4 173.75(17) . . . .
C1 C2 C3 C8 -174.81(16) . . . .
C10 C2 C3 C8 -0.98(17) . . . .
C8 C3 C4 C5 0.7(2) . . . .
C2 C3 C4 C5 -173.60(16) . . . .
C3 C4 C5 C6 -0.1(3) . . . .
C4 C5 C6 C7 -0.4(3) . . . .
C5 C6 C7 C8 0.3(2) . . . .
C6 C7 C8 C3 0.3(2) . . . .
C6 C7 C8 C9 179.20(15) . . . .
C4 C3 C8 C7 -0.7(2) . . . .
C2 C3 C8 C7 174.83(14) . . . .
C4 C3 C8 C9 -179.84(14) . . . .
C2 C3 C8 C9 -4.27(17) . . . .
C7 C8 C9 C10 -171.72(16) . . . .
C3 C8 C9 C10 7.31(16) . . . .
C7 C8 C9 C14 -45.9(2) . . . .
C3 C8 C9 C14 133.12(14) . . . .
C7 C8 C9 C25 66.8(2) . . . .
C3 C8 C9 C25 -114.18(15) . . . .
C1 C2 C10 C11 3.3(2) . . . .
C3 C2 C10 C11 -171.44(15) . . . .
C1 C2 C10 C9 -179.38(14) . . . .
C3 C2 C10 C9 5.88(18) . . . .
C14 C9 C10 C11 45.4(2) . . . .
C8 C9 C10 C11 169.25(16) . . . .
C25 C9 C10 C11 -72.5(2) . . . .
C14 C9 C10 C2 -131.76(15) . . . .
C8 C9 C10 C2 -7.92(17) . . . .
C25 C9 C10 C2 110.32(15) . . . .
C2 C10 C11 C12 0.1(3) . . . .
C9 C10 C11 C12 -176.81(16) . . . .
C10 C11 C12 C13 -2.6(3) . . . .
C11 C12 C13 C1 1.9(3) . . . .
C2 C1 C13 C12 1.4(3) . . . .
C26 C1 C13 C12 -177.83(16) . . . .
C10 C9 C14 C15 50.7(2) . . . .
C8 C9 C14 C15 -66.5(2) . . . .
C25 C9 C14 C15 175.61(16) . . . .
C10 C9 C14 C19 -130.63(15) . . . .
C8 C9 C14 C19 112.20(15) . . . .
C25 C9 C14 C19 -5.67(16) . . . .
C19 C14 C15 C16 -0.5(2) . . . .
C9 C14 C15 C16 178.06(16) . . . .
C14 C15 C16 C17 0.8(3) . . . .
C15 C16 C17 C18 -0.5(3) . . . .
C16 C17 C18 C19 -0.1(3) . . . .
C17 C18 C19 C14 0.3(3) . . . .
C17 C18 C19 C20 177.81(17) . . . .
C15 C14 C19 C18 0.0(2) . . . .
C9 C14 C19 C18 -178.85(15) . . . .
C15 C14 C19 C20 -178.00(15) . . . .
C9 C14 C19 C20 3.17(18) . . . .
C18 C19 C20 C21 2.0(3) . . . .
C14 C19 C20 C21 179.69(17) . . . .
C18 C19 C20 C25 -176.61(17) . . . .
C14 C19 C20 C25 1.07(18) . . . .
C25 C20 C21 C22 0.9(2) . . . .
C19 C20 C21 C22 -177.54(17) . . . .
C20 C21 C22 C23 0.5(3) . . . .
C21 C22 C23 C24 -1.1(3) . . . .
C22 C23 C24 C25 0.3(3) . . . .
C23 C24 C25 C20 1.1(2) . . . .
C23 C24 C25 C9 -176.60(16) . . . .
C21 C20 C25 C24 -1.7(2) . . . .
C19 C20 C25 C24 177.05(14) . . . .
C21 C20 C25 C9 176.33(14) . . . .
C19 C20 C25 C9 -4.87(18) . . . .
C10 C9 C25 C24 -49.4(2) . . . .
C14 C9 C25 C24 -175.75(16) . . . .
C8 C9 C25 C24 63.7(2) . . . .
C10 C9 C25 C20 132.69(14) . . . .
C14 C9 C25 C20 6.36(16) . . . .
C8 C9 C25 C20 -114.17(15) . . . .
C13 C1 C26 C31 -49.1(2) . . . .
C2 C1 C26 C31 131.64(17) . . . .
C13 C1 C26 C27 126.16(17) . . . .
C2 C1 C26 C27 -53.1(2) . . . .
C31 C26 C27 C28 0.3(2) . . . .
C1 C26 C27 C28 -175.09(15) . . . .
C26 C27 C28 C29 -0.8(3) . . . .
C27 C28 C29 C30 0.3(3) . . . .
C28 C29 C30 C31 0.6(3) . . . .
C29 C30 C31 C26 -1.1(3) . . . .
C27 C26 C31 C30 0.6(2) . . . .
C1 C26 C31 C30 176.09(15) . . . .
C44 C32 C33 C41 2.1(2) . . . .
C57 C32 C33 C41 -176.36(15) . . . .
C44 C32 C33 C34 -176.65(17) . . . .
C57 C32 C33 C34 4.9(3) . . . .
C32 C33 C34 C39 -178.36(17) . . . .
C41 C33 C34 C39 2.81(19) . . . .
C32 C33 C34 C35 3.7(3) . . . .
C41 C33 C34 C35 -175.10(19) . . . .
C39 C34 C35 C36 2.0(3) . . . .
C33 C34 C35 C36 179.70(19) . . . .
C34 C35 C36 C37 0.0(3) . . . .
C35 C36 C37 C38 -1.3(3) . . . .
C36 C37 C38 C39 0.8(3) . . . .
C37 C38 C39 C34 1.2(3) . . . .
C37 C38 C39 C40 -177.65(17) . . . .
C35 C34 C39 C38 -2.6(3) . . . .
C33 C34 C39 C38 179.17(16) . . . .
C35 C34 C39 C40 176.46(15) . . . .
C33 C34 C39 C40 -1.81(19) . . . .
C38 C39 C40 C41 179.14(17) . . . .
C34 C39 C40 C41 0.19(18) . . . .
C38 C39 C40 C56 56.3(2) . . . .
C34 C39 C40 C56 -122.59(16) . . . .
C38 C39 C40 C45 -58.2(2) . . . .
C34 C39 C40 C45 122.85(16) . . . .
C32 C33 C41 C42 -2.3(2) . . . .
C34 C33 C41 C42 176.68(15) . . . .
C32 C33 C41 C40 178.26(14) . . . .
C34 C33 C41 C40 -2.75(18) . . . .
C39 C40 C41 C42 -177.80(17) . . . .
C56 C40 C41 C42 -55.7(2) . . . .
C45 C40 C41 C42 60.1(2) . . . .
C39 C40 C41 C33 1.59(17) . . . .
C56 C40 C41 C33 123.72(15) . . . .
C45 C40 C41 C33 -120.52(15) . . . .
C33 C41 C42 C43 0.5(3) . . . .
C40 C41 C42 C43 179.81(16) . . . .
C41 C42 C43 C44 1.5(3) . . . .
C33 C32 C44 C43 -0.1(3) . . . .
C57 C32 C44 C43 178.39(16) . . . .
C42 C43 C44 C32 -1.7(3) . . . .
C41 C40 C45 C46 57.0(2) . . . .
C39 C40 C45 C46 -58.1(2) . . . .
C56 C40 C45 C46 -179.78(16) . . . .
C41 C40 C45 C50 -124.56(15) . . . .
C39 C40 C45 C50 120.28(15) . . . .
C56 C40 C45 C50 -1.37(17) . . . .
C50 C45 C46 C47 -0.2(2) . . . .
C40 C45 C46 C47 178.10(16) . . . .
C45 C46 C47 C48 -0.4(3) . . . .
C46 C47 C48 C49 0.3(3) . . . .
C47 C48 C49 C50 0.5(3) . . . .
C48 C49 C50 C45 -1.1(2) . . . .
C48 C49 C50 C51 179.66(16) . . . .
C46 C45 C50 C49 0.9(2) . . . .
C40 C45 C50 C49 -177.62(14) . . . .
C46 C45 C50 C51 -179.65(15) . . . .
C40 C45 C50 C51 1.79(18) . . . .
C49 C50 C51 C52 -2.0(3) . . . .
C45 C50 C51 C52 178.69(17) . . . .
C49 C50 C51 C56 177.85(17) . . . .
C45 C50 C51 C56 -1.48(18) . . . .
C56 C51 C52 C53 -0.2(2) . . . .
C50 C51 C52 C53 179.59(17) . . . .
C51 C52 C53 C54 -1.0(3) . . . .
C52 C53 C54 C55 1.2(3) . . . .
C53 C54 C55 C56 0.0(3) . . . .
C54 C55 C56 C51 -1.2(3) . . . .
C54 C55 C56 C40 179.90(16) . . . .
C52 C51 C56 C55 1.4(2) . . . .
C50 C51 C56 C55 -178.46(15) . . . .
C52 C51 C56 C40 -179.56(15) . . . .
C50 C51 C56 C40 0.59(18) . . . .
C41 C40 C56 C55 -57.5(2) . . . .
C39 C40 C56 C55 57.7(2) . . . .
C45 C40 C56 C55 179.38(17) . . . .
C41 C40 C56 C51 123.54(15) . . . .
C39 C40 C56 C51 -121.23(15) . . . .
C45 C40 C56 C51 0.43(17) . . . .
C44 C32 C57 C58 54.9(2) . . . .
C33 C32 C57 C58 -126.71(19) . . . .
C44 C32 C57 C62 -120.94(19) . . . .
C33 C32 C57 C62 57.5(2) . . . .
C62 C57 C58 C59 1.0(3) . . . .
C32 C57 C58 C59 -174.91(17) . . . .
C57 C58 C59 C60 1.7(3) . . . .
C58 C59 C60 C61 -2.7(3) . . . .
C59 C60 C61 C62 0.9(3) . . . .
C60 C61 C62 C57 1.8(3) . . . .
C58 C57 C62 C61 -2.8(3) . . . .
C32 C57 C62 C61 173.09(17) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168338770
