#------------------------------------------------------------------------------
#$Date: 2019-10-11 06:18:30 +0300 (Fri, 11 Oct 2019) $
#$Revision: 219270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/45/7234538.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_7234538
loop_
_publ_author_name
'Han, Mei-rong'
'Zhang, Han-tao'
'Wang, Jia-nan'
'Feng, Si-si'
'Lu, Li-ping'
_publ_section_title
;
 Three chiral one-dimensional lanthanide--ditoluoyl-tartrate bifunctional
 polymers exhibiting luminescence and magnetic behaviors
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              32288
_journal_paper_doi               10.1039/C9RA06920H
_journal_volume                  9
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C63 H63 Dy O27'
_chemical_formula_sum            'C63 H63 Dy O27'
_chemical_formula_weight         1414.63
_chemical_name_systematic        2
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-12 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   27.1659(11)
_cell_length_b                   27.1659(11)
_cell_length_c                   7.6520(4)
_cell_measurement_reflns_used    8141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.978
_cell_measurement_theta_min      1.477
_cell_volume                     4890.5(4)
_computing_cell_refinement       'HKL 2000'
_computing_data_collection       marccd165
_computing_data_reduction        'HKL 2000'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  marccd165
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8134
_diffrn_reflns_point_group_measured_fraction_full 0.535
_diffrn_reflns_point_group_measured_fraction_max 0.499
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.988
_diffrn_reflns_theta_min         2.558
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             2169
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.547
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_coef       0.0059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+8.6128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.053
_reflns_Friedel_fraction_full    0.071
_reflns_Friedel_fraction_max     0.050
_reflns_number_gt                3615
_reflns_number_total             3629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra06920h2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4890.5(5)
_cod_database_code               7234538
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.799
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.000000 0.000000 0.58352(2) 0.01947(12) Uani 1 3 d S T P
C1 C 0.1151(2) 0.0485(3) 0.8495(7) 0.0268(10) Uani 1 1 d . . .
C2 C 0.1161(2) 0.0353(2) 1.0444(7) 0.0241(9) Uani 1 1 d . . .
H2 H 0.077659 0.006930 1.081024 0.029 Uiso 1 1 calc R U .
C3 C 0.1360(2) 0.0890(2) 1.1531(7) 0.0252(10) Uani 1 1 d . . .
H3 H 0.114874 0.107823 1.117359 0.030 Uiso 1 1 calc R U .
C4 C 0.1234(2) 0.0718(2) 1.3462(8) 0.0275(10) Uani 1 1 d . . .
C5 C 0.1383(3) -0.0389(3) 1.0291(8) 0.0313(12) Uani 1 1 d . . .
C6 C 0.1781(3) -0.0571(3) 1.0913(9) 0.0356(13) Uani 1 1 d . . .
C7 C 0.1644(5) -0.1131(4) 1.0740(13) 0.055(2) Uani 1 1 d . . .
H7 H 0.131282 -0.138435 1.015590 0.066 Uiso 1 1 calc R U .
C8 C 0.1982(5) -0.1320(4) 1.1399(16) 0.063(3) Uani 1 1 d . . .
H8 H 0.186732 -0.170428 1.131266 0.075 Uiso 1 1 calc R U .
C9 C 0.2504(5) -0.0947(4) 1.2216(14) 0.056(2) Uani 1 1 d . . .
C10 C 0.2653(4) -0.0375(4) 1.2354(14) 0.053(2) Uani 1 1 d . . .
H10 H 0.299680 -0.011546 1.286625 0.064 Uiso 1 1 calc R U .
C11 C 0.2288(3) -0.0188(3) 1.1728(11) 0.0397(14) Uani 1 1 d . . .
H11 H 0.238441 0.019056 1.185827 0.048 Uiso 1 1 calc R U .
C12 C 0.2894(6) -0.1145(6) 1.2921(18) 0.081(4) Uani 1 1 d . . .
H12A H 0.279417 -0.126726 1.410986 0.121 Uiso 1 1 calc R U .
H12B H 0.328032 -0.083794 1.287459 0.121 Uiso 1 1 calc R U .
H12C H 0.285735 -0.145629 1.222678 0.121 Uiso 1 1 calc R U .
C13 C 0.2155(3) 0.1798(3) 1.1764(8) 0.0329(12) Uani 1 1 d . . .
C14 C 0.2767(3) 0.2141(3) 1.1419(9) 0.0357(13) Uani 1 1 d . . .
C15 C 0.3055(3) 0.1946(3) 1.0392(11) 0.0366(14) Uani 1 1 d . . .
H15 H 0.286894 0.157392 0.998010 0.044 Uiso 1 1 calc R U .
C16 C 0.3621(3) 0.2308(3) 0.9985(11) 0.0422(15) Uani 1 1 d . . .
H16 H 0.380550 0.217994 0.924774 0.051 Uiso 1 1 calc R U .
C17 C 0.3918(3) 0.2851(3) 1.0642(11) 0.0411(15) Uani 1 1 d . . .
C18 C 0.3631(4) 0.3040(4) 1.1686(13) 0.053(2) Uani 1 1 d . . .
H18 H 0.382185 0.340874 1.212367 0.063 Uiso 1 1 calc R U .
C19 C 0.3059(3) 0.2685(3) 1.2090(12) 0.0470(17) Uani 1 1 d . . .
H19 H 0.287274 0.281569 1.281407 0.056 Uiso 1 1 calc R U .
C20 C 0.4546(3) 0.3246(4) 1.0265(13) 0.0500(18) Uani 1 1 d . . .
H20A H 0.464965 0.362790 1.058112 0.075 Uiso 1 1 calc R U .
H20B H 0.461692 0.323163 0.904228 0.075 Uiso 1 1 calc R U .
H20C H 0.476766 0.312770 1.093364 0.075 Uiso 1 1 calc R U .
C21 C -0.1541(3) -0.0955(3) 0.4777(10) 0.0388(14) Uani 1 1 d . . .
H21A H -0.162884 -0.070985 0.410856 0.058 Uiso 1 1 calc R U .
H21B H -0.187160 -0.122194 0.541853 0.058 Uiso 1 1 calc R U .
H21C H -0.142617 -0.115743 0.400211 0.058 Uiso 1 1 calc R U .
O1 O 0.07080(18) 0.04577(19) 0.7978(6) 0.0285(8) Uani 1 1 d . . .
O2 O 0.15893(19) 0.0615(2) 0.7596(6) 0.0354(10) Uani 1 1 d . . .
H2A H 0.162645 0.071577 0.655168 0.053 Uiso 1 1 d R U .
O3 O 0.16506(18) 0.0886(2) 1.4496(6) 0.0312(9) Uani 1 1 d . . .
O4 O 0.0718(2) 0.0415(2) 1.3797(6) 0.0340(9) Uani 1 1 d . . .
O5 O 0.15413(17) 0.01456(17) 1.0839(5) 0.0256(7) Uani 1 1 d . . .
O6 O 0.0954(2) -0.0670(2) 0.9406(8) 0.0413(11) Uani 1 1 d . . .
O7 O 0.19425(19) 0.1251(2) 1.1176(6) 0.0294(8) Uani 1 1 d . . .
O8 O 0.1861(2) 0.1965(2) 1.2441(7) 0.0409(11) Uani 1 1 d . . .
O9 O -0.1090(2) -0.0623(2) 0.5967(6) 0.0343(9) Uani 1 1 d . . .
H9A H -0.129952 -0.062633 0.690294 0.051 Uiso 1 1 d R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0100 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1270 4.3170 '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
O4 Dy1 O4 79.20(19) 3_554 2_554
O4 Dy1 O4 79.20(19) 3_554 1_554
O4 Dy1 O4 79.20(19) 2_554 1_554
O4 Dy1 O1 134.36(17) 3_554 2
O4 Dy1 O1 86.85(16) 2_554 2
O4 Dy1 O1 140.38(16) 1_554 2
O4 Dy1 O1 140.38(16) 3_554 .
O4 Dy1 O1 134.36(17) 2_554 .
O4 Dy1 O1 86.85(16) 1_554 .
O1 Dy1 O1 76.83(17) 2 .
O4 Dy1 O1 86.84(16) 3_554 3
O4 Dy1 O1 140.38(16) 2_554 3
O4 Dy1 O1 134.36(17) 1_554 3
O1 Dy1 O1 76.83(17) 2 3
O1 Dy1 O1 76.83(17) . 3
O4 Dy1 O9 139.64(17) 3_554 3
O4 Dy1 O9 70.32(16) 2_554 3
O4 Dy1 O9 69.77(16) 1_554 3
O1 Dy1 O9 70.62(15) 2 3
O1 Dy1 O9 64.08(15) . 3
O1 Dy1 O9 133.40(15) 3 3
O4 Dy1 O9 69.77(16) 3_554 2
O4 Dy1 O9 139.64(17) 2_554 2
O4 Dy1 O9 70.32(16) 1_554 2
O1 Dy1 O9 133.40(15) 2 2
O1 Dy1 O9 70.62(15) . 2
O1 Dy1 O9 64.08(15) 3 2
O9 Dy1 O9 119.848(15) 3 2
O4 Dy1 O9 70.32(16) 3_554 .
O4 Dy1 O9 69.77(16) 2_554 .
O4 Dy1 O9 139.64(17) 1_554 .
O1 Dy1 O9 64.08(15) 2 .
O1 Dy1 O9 133.40(15) . .
O1 Dy1 O9 70.62(15) 3 .
O9 Dy1 O9 119.850(14) 3 .
O9 Dy1 O9 119.847(15) 2 .
O1 C1 O2 126.7(5) . .
O1 C1 C2 115.3(5) . .
O2 C1 C2 118.0(5) . .
O5 C2 C3 106.3(4) . .
O5 C2 C1 113.4(4) . .
C3 C2 C1 110.3(5) . .
O5 C2 H2 108.9 . .
C3 C2 H2 108.9 . .
C1 C2 H2 108.9 . .
O7 C3 C2 107.4(4) . .
O7 C3 C4 113.5(5) . .
C2 C3 C4 108.5(4) . .
O7 C3 H3 109.1 . .
C2 C3 H3 109.1 . .
C4 C3 H3 109.1 . .
O4 C4 O3 128.1(6) . .
O4 C4 C3 113.8(5) . .
O3 C4 C3 118.1(5) . .
O6 C5 O5 122.0(6) . .
O6 C5 C6 126.6(7) . .
O5 C5 C6 111.4(5) . .
C7 C6 C11 119.1(7) . .
C7 C6 C5 120.1(7) . .
C11 C6 C5 120.8(6) . .
C8 C7 C6 121.6(9) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C7 C8 C9 121.3(9) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C10 C9 C8 117.4(8) . .
C10 C9 C12 120.3(10) . .
C8 C9 C12 122.3(9) . .
C9 C10 C11 120.7(9) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C6 C11 C10 119.8(7) . .
C6 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O8 C13 O7 122.9(6) . .
O8 C13 C14 126.0(6) . .
O7 C13 C14 111.1(6) . .
C19 C14 C15 119.3(7) . .
C19 C14 C13 118.3(6) . .
C15 C14 C13 122.4(7) . .
C16 C15 C14 119.6(7) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C17 C16 C15 121.8(7) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C18 118.2(7) . .
C16 C17 C20 122.4(7) . .
C18 C17 C20 119.3(7) . .
C17 C18 C19 120.9(7) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C14 C19 C18 120.1(7) . .
C14 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O9 C21 H21A 109.5 . .
O9 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O9 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C1 O1 Dy1 140.3(4) . .
C1 O2 H2A 123.8 . .
C4 O4 Dy1 149.2(4) . 1_556
C5 O5 C2 116.7(4) . .
C13 O7 C3 114.2(5) . .
C21 O9 Dy1 137.0(4) . .
C21 O9 H9A 99.3 . .
Dy1 O9 H9A 122.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O4 2.304(5) 3_554
Dy1 O4 2.304(5) 2_554
Dy1 O4 2.304(5) 1_554
Dy1 O1 2.355(4) 2
Dy1 O1 2.355(4) .
Dy1 O1 2.355(4) 3
Dy1 O9 2.576(5) 3
Dy1 O9 2.576(5) 2
Dy1 O9 2.576(5) .
C1 O1 1.234(6) .
C1 O2 1.263(7) .
C1 C2 1.537(8) .
C2 O5 1.434(6) .
C2 C3 1.523(8) .
C2 H2 0.9800 .
C3 O7 1.410(7) .
C3 C4 1.535(8) .
C3 H3 0.9800 .
C4 O4 1.248(7) .
C4 O3 1.264(7) .
C5 O6 1.228(8) .
C5 O5 1.359(8) .
C5 C6 1.473(10) .
C6 C7 1.381(10) .
C6 C11 1.392(10) .
C7 C8 1.352(14) .
C7 H7 0.9300 .
C8 C9 1.412(16) .
C8 H8 0.9300 .
C9 C10 1.401(12) .
C9 C12 1.510(12) .
C10 C11 1.405(10) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 O8 1.216(8) .
C13 O7 1.372(8) .
C13 C14 1.466(9) .
C14 C19 1.382(10) .
C14 C15 1.387(11) .
C15 C16 1.384(10) .
C15 H15 0.9300 .
C16 C17 1.376(11) .
C16 H16 0.9300 .
C17 C18 1.381(12) .
C17 C20 1.522(10) .
C18 C19 1.394(11) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 O9 1.428(8) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
O2 H2A 0.8344 .
O9 H9A 0.9120 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21A O8 0.96 2.58 3.539(9) 174.3 2_554 yes
O2 H2A O3 0.83 1.63 2.465(6) 176.0 1_554 yes
O9 H9A O6 0.91 2.11 2.922(8) 147.5 3 yes
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_4
O1 C1 C2 O5 154.2(5) .
O2 C1 C2 O5 -26.6(7) .
O1 C1 C2 C3 -86.8(6) .
O2 C1 C2 C3 92.4(6) .
O5 C2 C3 O7 53.4(6) .
C1 C2 C3 O7 -69.9(6) .
O5 C2 C3 C4 -69.6(5) .
C1 C2 C3 C4 167.1(4) .
O7 C3 C4 O4 177.5(5) .
C2 C3 C4 O4 -63.2(6) .
O7 C3 C4 O3 -3.6(7) .
C2 C3 C4 O3 115.7(6) .
O6 C5 C6 C7 -9.9(12) .
O5 C5 C6 C7 169.4(7) .
O6 C5 C6 C11 172.2(7) .
O5 C5 C6 C11 -8.5(9) .
C11 C6 C7 C8 2.4(14) .
C5 C6 C7 C8 -175.5(9) .
C6 C7 C8 C9 -3.3(18) .
C7 C8 C9 C10 1.5(17) .
C7 C8 C9 C12 -178.4(11) .
C8 C9 C10 C11 1.1(15) .
C12 C9 C10 C11 -178.9(10) .
C7 C6 C11 C10 0.2(12) .
C5 C6 C11 C10 178.2(8) .
C9 C10 C11 C6 -2.0(14) .
O8 C13 C14 C19 8.2(11) .
O7 C13 C14 C19 -173.4(7) .
O8 C13 C14 C15 -169.3(7) .
O7 C13 C14 C15 9.1(9) .
C19 C14 C15 C16 -3.2(12) .
C13 C14 C15 C16 174.2(7) .
C14 C15 C16 C17 3.3(13) .
C15 C16 C17 C18 -2.2(13) .
C15 C16 C17 C20 177.5(8) .
C16 C17 C18 C19 1.2(14) .
C20 C17 C18 C19 -178.5(9) .
C15 C14 C19 C18 2.3(13) .
C13 C14 C19 C18 -175.3(8) .
C17 C18 C19 C14 -1.3(15) .
O2 C1 O1 Dy1 56.2(10) .
C2 C1 O1 Dy1 -124.7(5) .
O3 C4 O4 Dy1 13.0(13) 1_556
C3 C4 O4 Dy1 -168.3(6) 1_556
O6 C5 O5 C2 4.5(9) .
C6 C5 O5 C2 -174.9(5) .
C3 C2 O5 C5 167.3(5) .
C1 C2 O5 C5 -71.4(6) .
O8 C13 O7 C3 -4.1(9) .
C14 C13 O7 C3 177.5(5) .
C2 C3 O7 C13 166.9(5) .
C4 C3 O7 C13 -73.2(6) .
