#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:46:09 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061033.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_7061033
loop_
_publ_author_name
'Tubau, Ànnia'
'Rodríguez, Laura'
'Lázaro, Ariadna'
'Vicente, Ramon'
'Font-Bardía, Mercè'
_publ_section_title
;
 Improving the emission quantum yield in dinuclear Eu(iii) and Tb(iii)
 complexes with 2-fluorobenzoate
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22208
_journal_page_last               22215
_journal_paper_doi               10.1039/D1NJ04335H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C56 H38 Eu2 F8 O18'
_chemical_formula_sum            'C56 H38 Eu2 F8 O18'
_chemical_formula_weight         1454.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc28dtvc
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                110.681(3)
_cell_angle_beta                 93.121(3)
_cell_angle_gamma                92.453(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0953(8)
_cell_length_b                   11.3783(10)
_cell_length_c                   13.6591(12)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.66
_cell_volume                     1317.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48286
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_min         2.659
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    2.464
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8053
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0157P)²+1.2979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7500
_reflns_number_total             8053
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04335h2.cif
_cod_data_source_block           I95XB146_0m_a
_cod_depositor_comments          'Adding full bibliography for 7061033.cif.'
_cod_database_code               7061033
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.68384(2) 0.43093(2) 0.93794(2) 0.01034(3) Uani 1 1 d . . . . .
F1 F 0.7902(2) 0.23712(16) 0.55934(12) 0.0542(5) Uani 1 1 d . . . . .
F2 F 0.63203(18) 0.58695(17) 0.67409(12) 0.0450(4) Uani 1 1 d . . . . .
F3 F 0.05284(15) 0.16389(14) 0.79643(12) 0.0391(4) Uani 1 1 d . . . . .
F4 F 0.8816(2) -0.10263(15) 0.70576(14) 0.0525(5) Uani 1 1 d . . . . .
O1 O 0.89231(14) 0.51052(12) 0.85091(10) 0.0155(2) Uani 1 1 d . . . . .
O2 O 0.75481(15) 0.34012(12) 0.75896(11) 0.0180(3) Uani 1 1 d . . . . .
O3 O 0.58004(14) 0.56279(13) 0.85708(11) 0.0176(3) Uani 1 1 d . . . . .
O4 O 0.35689(14) 0.61862(13) 0.91178(10) 0.0164(3) Uani 1 1 d . . . . .
O5 O 0.42805(13) 0.38160(12) 0.91628(10) 0.0141(2) Uani 1 1 d . . . . .
O6 O 0.18854(13) 0.38641(13) 0.92204(10) 0.0159(2) Uani 1 1 d . . . . .
O7 O 0.64666(14) 0.19794(12) 0.87254(11) 0.0167(3) Uani 1 1 d . . . . .
O8 O 0.74203(16) 0.09795(13) 0.71999(11) 0.0214(3) Uani 1 1 d . . . . .
H8OA H 0.750644 0.170306 0.716841 0.026 Uiso 1 1 calc R U . . .
O9 O 0.91237(14) 0.35207(13) 0.98182(11) 0.0158(2) Uani 1 1 d D . . . .
H9OA H 0.946(2) 0.390(2) 1.0402(8) 0.019 Uiso 1 1 d D U . . .
H9OB H 0.9774(18) 0.345(2) 0.9434(13) 0.019 Uiso 1 1 d D U . . .
C1 C 0.8612(2) 0.42051(17) 0.76657(14) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.9490(2) 0.40560(18) 0.67392(15) 0.0167(3) Uani 1 1 d . . . . .
C3 C 1.0774(2) 0.4827(2) 0.68563(17) 0.0250(4) Uani 1 1 d . . . . .
H3 H 1.108122 0.543932 0.752443 0.030 Uiso 1 1 calc R U . . .
C4 C 1.1606(2) 0.4710(3) 0.60069(19) 0.0332(5) Uani 1 1 d . . . . .
H4 H 1.247604 0.524114 0.609504 0.040 Uiso 1 1 calc R U . . .
C5 C 1.1164(3) 0.3818(3) 0.50318(19) 0.0332(5) Uani 1 1 d . . . . .
H5 H 1.172969 0.374291 0.445046 0.040 Uiso 1 1 calc R U . . .
C6 C 0.9913(3) 0.3041(2) 0.49000(18) 0.0334(5) Uani 1 1 d . . . . .
H6 H 0.960986 0.242787 0.423169 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9101(3) 0.3165(2) 0.57539(17) 0.0272(5) Uani 1 1 d . . . . .
C8 C 0.4626(2) 0.61659(17) 0.85546(14) 0.0146(3) Uani 1 1 d . . . . .
C9 C 0.4450(2) 0.68855(19) 0.78243(16) 0.0193(4) Uani 1 1 d . . . . .
C10 C 0.3367(2) 0.7769(2) 0.79922(18) 0.0249(4) Uani 1 1 d . . . . .
H10 H 0.272952 0.786725 0.854006 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3216(3) 0.8497(2) 0.7372(2) 0.0341(5) Uani 1 1 d . . . . .
H11 H 0.249288 0.910104 0.750457 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4117(3) 0.8345(3) 0.6560(2) 0.0394(6) Uani 1 1 d . . . . .
H12 H 0.402381 0.885432 0.614159 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5153(3) 0.7454(3) 0.6356(2) 0.0425(7) Uani 1 1 d . . . . .
H13 H 0.575313 0.732686 0.578352 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5309(2) 0.6750(2) 0.69925(19) 0.0291(5) Uani 1 1 d . . . . .
C15 C 0.29957(19) 0.34160(16) 0.87416(14) 0.0124(3) Uani 1 1 d . . . . .
C16 C 0.2815(2) 0.24583(17) 0.76626(14) 0.0146(3) Uani 1 1 d . . . . .
C17 C 0.3895(2) 0.2393(2) 0.69597(16) 0.0216(4) Uani 1 1 d . . . . .
H17 H 0.476862 0.293325 0.718428 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3700(3) 0.1544(2) 0.59355(16) 0.0281(5) Uani 1 1 d . . . . .
H18 H 0.443774 0.150847 0.546168 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2435(3) 0.0749(2) 0.56020(17) 0.0297(5) Uani 1 1 d . . . . .
H19 H 0.230261 0.017938 0.489653 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1361(3) 0.0775(2) 0.62859(18) 0.0288(5) Uani 1 1 d . . . . .
H20 H 0.050116 0.021750 0.606395 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1568(2) 0.16316(19) 0.72989(16) 0.0211(4) Uani 1 1 d . . . . .
C22 C 0.7042(2) 0.10638(17) 0.81381(15) 0.0158(3) Uani 1 1 d . . . . .
C23 C 0.7372(2) -0.00066(17) 0.84715(16) 0.0180(4) Uani 1 1 d . . . . .
C24 C 0.6817(3) -0.0018(2) 0.93983(18) 0.0276(5) Uani 1 1 d . . . . .
H24 H 0.619996 0.062170 0.976259 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7148(3) -0.0945(2) 0.9800(2) 0.0349(5) Uani 1 1 d . . . . .
H25 H 0.674986 -0.094166 1.042968 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8057(3) -0.1873(2) 0.9285(2) 0.0326(5) Uani 1 1 d . . . . .
H26 H 0.829736 -0.250058 0.956565 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8616(3) -0.1889(2) 0.8363(2) 0.0343(5) Uani 1 1 d . . . . .
H27 H 0.923757 -0.252780 0.800286 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8262(3) -0.0970(2) 0.79683(19) 0.0278(5) Uani 1 1 d . . . . .
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O5 Eu1 O3 73.27(4) . . ?
O5 Eu1 O4 78.44(4) . 2_667 ?
O3 Eu1 O4 135.96(4) . 2_667 ?
O5 Eu1 O9 140.80(4) . . ?
O3 Eu1 O9 144.53(4) . . ?
O4 Eu1 O9 74.25(4) 2_667 . ?
O5 Eu1 O2 101.91(5) . . ?
O3 Eu1 O2 77.25(5) . . ?
O4 Eu1 O2 142.38(5) 2_667 . ?
O9 Eu1 O2 83.97(5) . . ?
O5 Eu1 O6 125.29(4) . 2_667 ?
O3 Eu1 O6 91.13(5) . 2_667 ?
O4 Eu1 O6 78.39(5) 2_667 2_667 ?
O9 Eu1 O6 75.81(4) . 2_667 ?
O2 Eu1 O6 125.78(4) . 2_667 ?
O5 Eu1 O7 73.09(4) . . ?
O3 Eu1 O7 125.41(5) . . ?
O4 Eu1 O7 75.14(5) 2_667 . ?
O9 Eu1 O7 73.07(5) . . ?
O2 Eu1 O7 69.27(4) . . ?
O6 Eu1 O7 143.45(4) 2_667 . ?
O5 Eu1 O1 140.63(4) . . ?
O3 Eu1 O1 72.48(4) . . ?
O4 Eu1 O1 140.81(4) 2_667 . ?
O9 Eu1 O1 72.26(4) . . ?
O2 Eu1 O1 51.69(4) . . ?
O6 Eu1 O1 74.20(4) 2_667 . ?
O7 Eu1 O1 113.02(4) . . ?
O5 Eu1 O5 74.81(5) . 2_667 ?
O3 Eu1 O5 71.87(4) . 2_667 ?
O4 Eu1 O5 68.52(4) 2_667 2_667 ?
O9 Eu1 O5 118.74(4) . 2_667 ?
O2 Eu1 O5 148.58(4) . 2_667 ?
O6 Eu1 O5 50.62(4) 2_667 2_667 ?
O7 Eu1 O5 135.27(4) . 2_667 ?
O1 Eu1 O5 111.60(4) . 2_667 ?
O5 Eu1 C1 123.24(5) . . ?
O3 Eu1 C1 73.34(5) . . ?
O4 Eu1 C1 150.32(5) 2_667 . ?
O9 Eu1 C1 76.59(5) . . ?
O2 Eu1 C1 26.03(5) . . ?
O6 Eu1 C1 99.80(5) 2_667 . ?
O7 Eu1 C1 91.22(5) . . ?
O1 Eu1 C1 25.67(5) . . ?
O5 Eu1 C1 132.74(5) 2_667 . ?
O5 Eu1 C15 100.03(5) . 2_667 ?
O3 Eu1 C15 83.39(5) . 2_667 ?
O4 Eu1 C15 69.00(5) 2_667 2_667 ?
O9 Eu1 C15 95.87(5) . 2_667 ?
O2 Eu1 C15 144.96(5) . 2_667 ?
O6 Eu1 C15 25.26(4) 2_667 2_667 ?
O7 Eu1 C15 144.12(5) . 2_667 ?
O1 Eu1 C15 94.75(4) . 2_667 ?
O5 Eu1 C15 25.65(4) 2_667 2_667 ?
C1 Eu1 C15 119.93(5) . 2_667 ?
O5 Eu1 Eu1 39.95(3) . 2_667 ?
O3 Eu1 Eu1 67.82(3) . 2_667 ?
O4 Eu1 Eu1 68.76(3) 2_667 2_667 ?
O9 Eu1 Eu1 141.15(3) . 2_667 ?
O2 Eu1 Eu1 133.64(3) . 2_667 ?
O6 Eu1 Eu1 85.41(3) 2_667 2_667 ?
O7 Eu1 Eu1 107.48(3) . 2_667 ?
O1 Eu1 Eu1 134.65(3) . 2_667 ?
O5 Eu1 Eu1 34.86(3) 2_667 2_667 ?
C1 Eu1 Eu1 140.92(3) . 2_667 ?
C15 Eu1 Eu1 60.22(3) 2_667 2_667 ?
C1 O1 Eu1 90.67(10) . . ?
C1 O2 Eu1 97.32(11) . . ?
C8 O3 Eu1 138.92(12) . . ?
C8 O4 Eu1 136.68(12) . 2_667 ?
C15 O5 Eu1 161.60(12) . . ?
C15 O5 Eu1 89.86(10) . 2_667 ?
Eu1 O5 Eu1 105.19(5) . 2_667 ?
C15 O6 Eu1 98.19(11) . 2_667 ?
C22 O7 Eu1 138.40(12) . . ?
C22 O8 H8OA 109.5 . . ?
Eu1 O9 H9OA 113.1(16) . . ?
Eu1 O9 H9OB 118.0(16) . . ?
H9OA O9 H9OB 107.8(15) . . ?
O1 C1 O2 120.30(16) . . ?
O1 C1 C2 120.24(17) . . ?
O2 C1 C2 119.45(17) . . ?
O1 C1 Eu1 63.66(9) . . ?
O2 C1 Eu1 56.65(9) . . ?
C2 C1 Eu1 175.94(13) . . ?
C7 C2 C3 117.43(18) . . ?
C7 C2 C1 122.88(18) . . ?
C3 C2 C1 119.69(18) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
F1 C7 C6 117.0(2) . . ?
F1 C7 C2 120.50(18) . . ?
C6 C7 C2 122.5(2) . . ?
O3 C8 O4 125.89(16) . . ?
O3 C8 C9 118.40(16) . . ?
O4 C8 C9 115.69(16) . . ?
C14 C9 C10 116.93(18) . . ?
C14 C9 C8 123.97(18) . . ?
C10 C9 C8 119.09(17) . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
F2 C14 C13 116.7(2) . . ?
F2 C14 C9 120.62(18) . . ?
C13 C14 C9 122.6(2) . . ?
O6 C15 O5 119.97(16) . . ?
O6 C15 C16 120.65(16) . . ?
O5 C15 C16 119.32(15) . . ?
O6 C15 Eu1 56.55(9) . 2_667 ?
O5 C15 Eu1 64.49(9) . 2_667 ?
C16 C15 Eu1 166.93(12) . 2_667 ?
C21 C16 C17 117.45(18) . . ?
C21 C16 C15 122.39(16) . . ?
C17 C16 C15 120.12(17) . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 118.4(2) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
F3 C21 C20 118.04(19) . . ?
F3 C21 C16 119.08(17) . . ?
C20 C21 C16 122.9(2) . . ?
O7 C22 O8 122.93(17) . . ?
O7 C22 C23 120.59(17) . . ?
O8 C22 C23 116.47(16) . . ?
C28 C23 C24 116.87(18) . . ?
C28 C23 C22 125.44(18) . . ?
C24 C23 C22 117.59(17) . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
F4 C28 C27 117.52(19) . . ?
F4 C28 C23 119.89(19) . . ?
C27 C28 C23 122.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O5 2.3476(12) . ?
Eu1 O3 2.3538(13) . ?
Eu1 O4 2.3562(13) 2_667 ?
Eu1 O9 2.4266(13) . ?
Eu1 O2 2.4301(13) . ?
Eu1 O6 2.4636(14) 2_667 ?
Eu1 O7 2.4814(13) . ?
Eu1 O1 2.5860(13) . ?
Eu1 O5 2.6378(13) 2_667 ?
Eu1 C1 2.8854(17) . ?
Eu1 C15 2.9226(18) 2_667 ?
Eu1 Eu1 3.9641(3) 2_667 ?
F1 C7 1.343(3) . ?
F2 C14 1.356(3) . ?
F3 C21 1.345(2) . ?
F4 C28 1.349(3) . ?
O1 C1 1.250(2) . ?
O2 C1 1.276(2) . ?
O3 C8 1.257(2) . ?
O4 C8 1.259(2) . ?
O5 C15 1.265(2) . ?
O6 C15 1.260(2) . ?
O7 C22 1.227(2) . ?
O8 C22 1.317(2) . ?
O8 H8OA 0.8400 . ?
O9 H9OA 0.798(9) . ?
O9 H9OB 0.800(9) . ?
C1 C2 1.496(2) . ?
C2 C7 1.385(3) . ?
C2 C3 1.397(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.504(2) . ?
C9 C14 1.381(3) . ?
C9 C10 1.407(3) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.487(2) . ?
C16 C21 1.391(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(3) . ?
C20 H20 0.9500 . ?
C22 C23 1.479(3) . ?
C23 C28 1.391(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(3) . ?
C27 H27 0.9500 . ?
