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#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/41/1554107.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_1554107
loop_
_publ_author_name
'Ivanov, Maxim V.'
'Shukla, Ruchi'
'Lindeman, Sergey V.'
'Wang, Denan'
'Rathore, Rajendra'
_publ_section_title
;
 Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic
 Strips: A Combined Experimental and Computational Analysis
;
_journal_issue                   43
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              24527
_journal_paper_doi               10.1021/acs.jpcc.8b06068
_journal_volume                  122
_journal_year                    2018
_chemical_formula_sum            'C60 H62 Cl8 O8'
_chemical_formula_weight         1194.70
_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_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                110.150(2)
_cell_angle_beta                 97.962(2)
_cell_angle_gamma                101.905(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2423(2)
_cell_length_b                   13.4771(3)
_cell_length_c                   16.3116(5)
_cell_measurement_reflns_used    7320
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     1423.93(7)
_computing_cell_refinement       'SAINT v7.56A (Bruker, 2008)'
_computing_data_collection       'APEX2-2008.5-0 (Bruker, 2008)'
_computing_data_reduction        'SADABS-2008/1 (Bruker, 2008)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF-2008/2 (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2008/4(Bruker, 2008)'
_computing_structure_solution    'XS/SHELXTL-2008/1 (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11450
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         67.42
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    4.058
_exptl_absorpt_correction_T_max  0.6416
_exptl_absorpt_correction_T_min  0.3962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS. Program for empirical absorption correction of
 area-detector data. University of Goetingen. Germany. 
 Sheldrick, G. M. 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0337
_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)+(0.0521P)²+0.8739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4445
_reflns_number_total             4781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp8b06068_si_002.cif
_cod_data_source_block           raj14x
_cod_database_code               1554107
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
O1 O 0.69567(18) 1.05198(9) 0.78112(7) 0.0228(3) Uani 1 1 d . . .
O2 O 0.77971(17) 1.16533(9) 0.68514(7) 0.0203(3) Uani 1 1 d . . .
O3 O 0.70085(18) 0.67199(9) 0.15102(7) 0.0219(3) Uani 1 1 d . . .
O4 O 0.78041(18) 0.88387(9) 0.21878(8) 0.0230(3) Uani 1 1 d . . .
C1 C 0.4508(2) 0.52265(13) 0.53378(10) 0.0151(3) Uani 1 1 d . . .
C2 C 0.3630(2) 0.45856(13) 0.57843(10) 0.0158(3) Uani 1 1 d . . .
C3 C 0.2367(2) 0.49858(13) 0.63107(10) 0.0158(3) Uani 1 1 d . . .
H3 H 0.1698 0.4541 0.6578 0.019 Uiso 1 1 calc R . .
C4 C 0.2061(2) 0.60137(13) 0.64556(10) 0.0161(3) Uani 1 1 d . . .
C5 C 0.3164(2) 0.66897(13) 0.61161(10) 0.0167(3) Uani 1 1 d . . .
H5 H 0.3052 0.7417 0.6255 0.020 Uiso 1 1 calc R . .
C6 C 0.4428(2) 0.63341(13) 0.55779(10) 0.0160(3) Uani 1 1 d . . .
C7 C 0.5526(2) 0.70261(13) 0.51862(10) 0.0159(3) Uani 1 1 d . . .
C8 C 0.6142(2) 0.65231(13) 0.44133(10) 0.0154(3) Uani 1 1 d . . .
C9 C 0.0612(2) 0.64226(13) 0.70017(11) 0.0183(3) Uani 1 1 d . . .
C10A C 0.1737(3) 0.72110(17) 0.79505(12) 0.0302(4) Uani 1 1 d . . .
H10A H 0.0831 0.7489 0.8303 0.045 Uiso 1 1 calc R . .
H10B H 0.2671 0.7828 0.7917 0.045 Uiso 1 1 calc R . .
H10C H 0.2428 0.6820 0.8237 0.045 Uiso 1 1 calc R . .
C10B C -0.0516(3) 0.70264(15) 0.65632(12) 0.0245(4) Uani 1 1 d . . .
H10D H -0.1171 0.6537 0.5944 0.037 Uiso 1 1 calc R . .
H10E H 0.0385 0.7679 0.6565 0.037 Uiso 1 1 calc R . .
H10F H -0.1480 0.7249 0.6901 0.037 Uiso 1 1 calc R . .
C10C C -0.0877(3) 0.54719(15) 0.70567(14) 0.0290(4) Uani 1 1 d . . .
H10G H -0.1502 0.4927 0.6450 0.044 Uiso 1 1 calc R . .
H10H H -0.1859 0.5753 0.7351 0.044 Uiso 1 1 calc R . .
H10I H -0.0222 0.5127 0.7404 0.044 Uiso 1 1 calc R . .
C11 C 0.6062(2) 0.82234(13) 0.55984(11) 0.0159(3) Uani 1 1 d . . .
C12 C 0.6147(2) 0.87932(13) 0.65211(11) 0.0169(3) Uani 1 1 d . . .
H12 H 0.5769 0.8384 0.6871 0.020 Uiso 1 1 calc R . .
C13 C 0.6760(2) 0.99179(13) 0.69208(10) 0.0174(3) Uani 1 1 d . . .
C14 C 0.7290(2) 1.05409(13) 0.64038(11) 0.0172(3) Uani 1 1 d . . .
C15 C 0.7331(2) 1.00061(13) 0.55281(10) 0.0166(3) Uani 1 1 d . . .
H15 H 0.7752 1.0426 0.5192 0.020 Uiso 1 1 calc R . .
C16 C 0.6763(2) 0.88451(13) 0.51087(10) 0.0159(3) Uani 1 1 d . . .
C17 C 0.6801(3) 0.99327(14) 0.83913(11) 0.0260(4) Uani 1 1 d . . .
H17A H 0.7056 1.0455 0.9013 0.039 Uiso 1 1 calc R . .
H17B H 0.7748 0.9502 0.8336 0.039 Uiso 1 1 calc R . .
H17C H 0.5491 0.9438 0.8223 0.039 Uiso 1 1 calc R . .
C18 C 0.8246(2) 1.23088(13) 0.63402(11) 0.0204(3) Uani 1 1 d . . .
H18A H 0.8477 1.3086 0.6719 0.031 Uiso 1 1 calc R . .
H18B H 0.7157 1.2095 0.5828 0.031 Uiso 1 1 calc R . .
H18C H 0.9411 1.2194 0.6123 0.031 Uiso 1 1 calc R . .
C21 C 0.6585(2) 0.71321(13) 0.38480(11) 0.0160(3) Uani 1 1 d . . .
C22 C 0.6563(2) 0.65965(13) 0.29260(10) 0.0168(3) Uani 1 1 d . . .
H22 H 0.6254 0.5817 0.2671 0.020 Uiso 1 1 calc R . .
C23 C 0.6974(2) 0.71704(13) 0.23948(10) 0.0177(3) Uani 1 1 d . . .
C24 C 0.7379(2) 0.83320(13) 0.27620(11) 0.0183(3) Uani 1 1 d . . .
C25 C 0.7286(2) 0.88587(13) 0.36312(11) 0.0173(3) Uani 1 1 d . . .
H25 H 0.7502 0.9634 0.3865 0.021 Uiso 1 1 calc R . .
C26 C 0.6877(2) 0.82805(13) 0.41906(10) 0.0160(3) Uani 1 1 d . . .
C27 C 0.6818(3) 0.55648(14) 0.11360(11) 0.0231(4) Uani 1 1 d . . .
H27A H 0.7024 0.5355 0.0525 0.035 Uiso 1 1 calc R . .
H27B H 0.5516 0.5160 0.1121 0.035 Uiso 1 1 calc R . .
H27C H 0.7785 0.5389 0.1506 0.035 Uiso 1 1 calc R . .
C28 C 0.8310(3) 1.00101(13) 0.25609(12) 0.0228(4) Uani 1 1 d . . .
H28A H 0.8665 1.0290 0.2107 0.034 Uiso 1 1 calc R . .
H28B H 0.9411 1.0291 0.3078 0.034 Uiso 1 1 calc R . .
H28C H 0.7200 1.0255 0.2753 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.18612(6) 0.56815(3) 0.12108(3) 0.02839(12) Uani 1 1 d . . .
Cl2 Cl 0.21066(9) 0.70225(4) 0.01309(3) 0.04337(15) Uani 1 1 d . . .
C1S C 0.2157(3) 0.70182(15) 0.12167(12) 0.0321(4) Uani 1 1 d . . .
H1S1 H 0.3409 0.7503 0.1624 0.039 Uiso 1 1 calc R . .
H1S2 H 0.1109 0.7314 0.1449 0.039 Uiso 1 1 calc R . .
Cl3 Cl 0.69059(9) 0.70704(5) 0.89731(4) 0.04767(16) Uani 0.828(8) 1 d P A 1
Cl4 Cl 0.6767(4) 0.92043(15) 1.01702(8) 0.0526(5) Uani 0.828(8) 1 d P A 1
C2S C 0.7406(4) 0.7985(2) 1.00956(16) 0.0494(6) Uani 0.828(8) 1 d P A 1
H2S1 H 0.8804 0.8166 1.0366 0.059 Uiso 0.828(8) 1 calc PR A 1
H2S2 H 0.6669 0.7631 1.0436 0.059 Uiso 0.828(8) 1 calc PR A 1
Cl3A Cl 0.69059(9) 0.70704(5) 0.89731(4) 0.04767(16) Uani 0.172(8) 1 d P A 2
Cl4A Cl 0.786(3) 0.9357(7) 1.0218(5) 0.105(4) Uani 0.172(8) 1 d P A 2
C2SA C 0.7406(4) 0.7985(2) 1.00956(16) 0.0494(6) Uani 0.172(8) 1 d P A 2
H2S3 H 0.6290 0.7802 1.0356 0.059 Uiso 0.172(8) 1 calc PR A 2
H2S4 H 0.8548 0.7887 1.0437 0.059 Uiso 0.172(8) 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_3
C13 O1 C17 117.21(13) .
C14 O2 C18 117.00(12) .
C23 O3 C27 116.97(12) .
C24 O4 C28 116.04(12) .
C2 C1 C6 119.66(14) .
C2 C1 C1 120.46(17) 2_666
C6 C1 C1 119.87(18) 2_666
C3 C2 C1 118.06(14) .
C3 C2 C8 122.11(14) 2_666
C1 C2 C8 119.29(14) 2_666
C4 C3 C2 122.23(14) .
C4 C3 H3 118.9 .
C2 C3 H3 118.9 .
C3 C4 C5 118.09(14) .
C3 C4 C9 121.68(14) .
C5 C4 C9 120.18(14) .
C4 C5 C6 122.23(14) .
C4 C5 H5 118.9 .
C6 C5 H5 118.9 .
C5 C6 C1 118.24(14) .
C5 C6 C7 122.38(14) .
C1 C6 C7 119.12(14) .
C8 C7 C11 118.79(14) .
C8 C7 C6 118.88(14) .
C11 C7 C6 122.28(14) .
C7 C8 C21 118.64(14) .
C7 C8 C2 118.63(14) 2_666
C21 C8 C2 122.70(14) 2_666
C10C C9 C10A 109.35(14) .
C10C C9 C10B 107.30(14) .
C10A C9 C10B 109.42(14) .
C10C C9 C4 111.78(13) .
C10A C9 C4 108.60(14) .
C10B C9 C4 110.37(13) .
C9 C10A H10A 109.5 .
C9 C10A H10B 109.5 .
H10A C10A H10B 109.5 .
C9 C10A H10C 109.5 .
H10A C10A H10C 109.5 .
H10B C10A H10C 109.5 .
C9 C10B H10D 109.5 .
C9 C10B H10E 109.5 .
H10D C10B H10E 109.5 .
C9 C10B H10F 109.5 .
H10D C10B H10F 109.5 .
H10E C10B H10F 109.5 .
C9 C10C H10G 109.5 .
C9 C10C H10H 109.5 .
H10G C10C H10H 109.5 .
C9 C10C H10I 109.5 .
H10G C10C H10I 109.5 .
H10H C10C H10I 109.5 .
C16 C11 C12 117.96(14) .
C16 C11 C7 119.71(14) .
C12 C11 C7 121.80(14) .
C13 C12 C11 121.80(14) .
C13 C12 H12 119.1 .
C11 C12 H12 119.1 .
O1 C13 C12 125.08(14) .
O1 C13 C14 115.12(14) .
C12 C13 C14 119.78(14) .
O2 C14 C15 125.30(14) .
O2 C14 C13 115.44(14) .
C15 C14 C13 119.20(14) .
C14 C15 C16 121.86(14) .
C14 C15 H15 119.1 .
C16 C15 H15 119.1 .
C11 C16 C15 118.98(14) .
C11 C16 C26 119.32(14) .
C15 C16 C26 121.69(14) .
O1 C17 H17A 109.5 .
O1 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
O1 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
O2 C18 H18A 109.5 .
O2 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
O2 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C26 C21 C22 117.88(14) .
C26 C21 C8 119.79(14) .
C22 C21 C8 122.08(14) .
C23 C22 C21 122.00(14) .
C23 C22 H22 119.0 .
C21 C22 H22 119.0 .
O3 C23 C22 125.55(15) .
O3 C23 C24 115.01(14) .
C22 C23 C24 119.43(14) .
C25 C24 O4 124.99(15) .
C25 C24 C23 119.53(14) .
O4 C24 C23 115.47(14) .
C24 C25 C26 121.75(15) .
C24 C25 H25 119.1 .
C26 C25 H25 119.1 .
C21 C26 C25 119.15(14) .
C21 C26 C16 119.52(14) .
C25 C26 C16 121.34(14) .
O3 C27 H27A 109.5 .
O3 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
O3 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
O4 C28 H28A 109.5 .
O4 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
O4 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
Cl1 C1S Cl2 111.62(10) .
Cl1 C1S H1S1 109.3 .
Cl2 C1S H1S1 109.3 .
Cl1 C1S H1S2 109.3 .
Cl2 C1S H1S2 109.3 .
H1S1 C1S H1S2 108.0 .
Cl3 C2S Cl4 110.75(13) .
Cl3 C2S H2S1 109.5 .
Cl4 C2S H2S1 109.5 .
Cl3 C2S H2S2 109.5 .
Cl4 C2S H2S2 109.5 .
H2S1 C2S H2S2 108.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C13 1.368(2) .
O1 C17 1.429(2) .
O2 C14 1.3638(19) .
O2 C18 1.4303(19) .
O3 C23 1.3653(19) .
O3 C27 1.431(2) .
O4 C24 1.3682(19) .
O4 C28 1.426(2) .
C1 C2 1.420(2) .
C1 C6 1.423(2) .
C1 C1 1.425(3) 2_666
C2 C3 1.402(2) .
C2 C8 1.466(2) 2_666
C3 C4 1.393(2) .
C3 H3 0.9500 .
C4 C5 1.394(2) .
C4 C9 1.536(2) .
C5 C6 1.397(2) .
C5 H5 0.9500 .
C6 C7 1.468(2) .
C7 C8 1.393(2) .
C7 C11 1.459(2) .
C8 C21 1.457(2) .
C8 C2 1.466(2) 2_666
C9 C10C 1.532(2) .
C9 C10A 1.533(2) .
C9 C10B 1.534(2) .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C10C H10G 0.9800 .
C10C H10H 0.9800 .
C10C H10I 0.9800 .
C11 C16 1.413(2) .
C11 C12 1.420(2) .
C12 C13 1.371(2) .
C12 H12 0.9500 .
C13 C14 1.417(2) .
C14 C15 1.368(2) .
C15 C16 1.416(2) .
C15 H15 0.9500 .
C16 C26 1.450(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C21 C26 1.410(2) .
C21 C22 1.423(2) .
C22 C23 1.370(2) .
C22 H22 0.9500 .
C23 C24 1.418(2) .
C24 C25 1.368(2) .
C25 C26 1.413(2) .
C25 H25 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
Cl1 C1S 1.7661(19) .
Cl2 C1S 1.7684(19) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
Cl3 C2S 1.755(2) .
Cl4 C2S 1.767(2) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
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_4
C6 C1 C2 C3 13.3(2) . .
C1 C1 C2 C3 -167.73(17) 2_666 .
C6 C1 C2 C8 -174.91(14) . 2_666
C1 C1 C2 C8 4.1(3) 2_666 2_666
C1 C2 C3 C4 -4.5(2) . .
C8 C2 C3 C4 -176.10(14) 2_666 .
C2 C3 C4 C5 -4.8(2) . .
C2 C3 C4 C9 177.45(14) . .
C3 C4 C5 C6 5.5(2) . .
C9 C4 C5 C6 -176.68(14) . .
C4 C5 C6 C1 3.1(2) . .
C4 C5 C6 C7 177.20(15) . .
C2 C1 C6 C5 -12.6(2) . .
C1 C1 C6 C5 168.39(17) 2_666 .
C2 C1 C6 C7 173.11(14) . .
C1 C1 C6 C7 -5.9(3) 2_666 .
C5 C6 C7 C8 -155.56(15) . .
C1 C6 C7 C8 18.5(2) . .
C5 C6 C7 C11 27.0(2) . .
C1 C6 C7 C11 -158.95(14) . .
C11 C7 C8 C21 -24.3(2) . .
C6 C7 C8 C21 158.12(14) . .
C11 C7 C8 C2 153.98(14) . 2_666
C6 C7 C8 C2 -23.6(2) . 2_666
C3 C4 C9 C10C -20.3(2) . .
C5 C4 C9 C10C 161.97(15) . .
C3 C4 C9 C10A 100.41(17) . .
C5 C4 C9 C10A -77.31(18) . .
C3 C4 C9 C10B -139.65(15) . .
C5 C4 C9 C10B 42.6(2) . .
C8 C7 C11 C16 15.3(2) . .
C6 C7 C11 C16 -167.21(14) . .
C8 C7 C11 C12 -156.16(15) . .
C6 C7 C11 C12 21.3(2) . .
C16 C11 C12 C13 4.5(2) . .
C7 C11 C12 C13 176.12(15) . .
C17 O1 C13 C12 10.1(2) . .
C17 O1 C13 C14 -168.38(15) . .
C11 C12 C13 O1 -177.13(15) . .
C11 C12 C13 C14 1.3(2) . .
C18 O2 C14 C15 5.7(2) . .
C18 O2 C14 C13 -176.91(13) . .
O1 C13 C14 O2 -4.2(2) . .
C12 C13 C14 O2 177.22(14) . .
O1 C13 C14 C15 173.36(14) . .
C12 C13 C14 C15 -5.2(2) . .
O2 C14 C15 C16 -179.41(15) . .
C13 C14 C15 C16 3.3(2) . .
C12 C11 C16 C15 -6.3(2) . .
C7 C11 C16 C15 -178.14(14) . .
C12 C11 C16 C26 173.86(14) . .
C7 C11 C16 C26 2.0(2) . .
C14 C15 C16 C11 2.5(2) . .
C14 C15 C16 C26 -177.64(15) . .
C7 C8 C21 C26 16.4(2) . .
C2 C8 C21 C26 -161.82(15) 2_666 .
C7 C8 C21 C22 -157.72(15) . .
C2 C8 C21 C22 24.0(2) 2_666 .
C26 C21 C22 C23 5.5(2) . .
C8 C21 C22 C23 179.79(14) . .
C27 O3 C23 C22 -7.6(2) . .
C27 O3 C23 C24 173.37(14) . .
C21 C22 C23 O3 179.08(15) . .
C21 C22 C23 C24 -1.9(2) . .
C28 O4 C24 C25 4.4(2) . .
C28 O4 C24 C23 -176.97(14) . .
O3 C23 C24 C25 176.79(14) . .
C22 C23 C24 C25 -2.3(2) . .
O3 C23 C24 O4 -1.9(2) . .
C22 C23 C24 O4 178.99(14) . .
O4 C24 C25 C26 -178.64(14) . .
C23 C24 C25 C26 2.8(2) . .
C22 C21 C26 C25 -5.0(2) . .
C8 C21 C26 C25 -179.35(14) . .
C22 C21 C26 C16 175.35(14) . .
C8 C21 C26 C16 1.0(2) . .
C24 C25 C26 C21 0.9(2) . .
C24 C25 C26 C16 -179.39(15) . .
C11 C16 C26 C21 -10.0(2) . .
C15 C16 C26 C21 170.20(15) . .
C11 C16 C26 C25 170.33(14) . .
C15 C16 C26 C25 -9.5(2) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168304228
