#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:30:40 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062648.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_7062648
loop_
_publ_author_name
'Moon, Josh'
'Guo, Zhifang'
'Beaumont, Owen A.'
'Hamilton, Sophie'
'Bousrez, Guillaume'
'Mottram, Eleanor'
'Wang, Jun'
'Somers, Anthony E.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 4-Hydroxybenzoato-rare earth(iii) complexes -- syntheses, a structural
 goldmine from coordination diversity and improved corrosion inhibition
 behaviour
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16843
_journal_page_last               16854
_journal_paper_doi               10.1039/D3NJ02735J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C42 H38 Lu2 O22, 2(H2 O)'
_chemical_formula_sum            'C42 H42 Lu2 O24'
_chemical_formula_weight         1280.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-04-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-12 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3683(3)
_cell_length_b                   14.8139(5)
_cell_length_c                   15.4882(5)
_cell_measurement_reflns_used    8020
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.46
_cell_volume                     2287.66(13)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36496
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.939
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    4.379
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_correction_T_min  0.141
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.338
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0019(3)
_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   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0305
_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)+(0.0526P)²+1.2274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4786
_reflns_number_total             5243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02735j2.cif
_cod_data_source_block           p21c_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7062632--7062650.cif.'
_cod_database_code               7062648
_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_max   0.407
_shelx_estimated_absorpt_t_min   0.179
_olex2_refinement_description
;
1.a Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
1.b Aromatic/amide H refined with riding coordinates:
 C10(H10A), C14(H14), C13(H13), C21(H21), C7(H7), C17(H17), C18(H18), C11(H11),
  C3(H3), C6(H6), C20(H20), C4(H4)
1.c Tetrahedral OH refined with riding coordinates:
 O9(H9)
1.d Idealised tetrahedral OH refined as rotating group:
 O11(H11A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Lu1 Lu 0.46046(2) 0.14718(2) 0.42257(2) 0.01988(8) Uani 1 1 d . . . . .
O3 O 0.5560(2) 0.27660(16) 0.51195(16) 0.0300(5) Uani 1 1 d . . . . .
O6 O 0.6359(2) -0.00889(15) 0.59907(16) 0.0267(5) Uani 1 1 d . . . . .
O4 O 0.5375(3) 0.27613(16) 0.36872(16) 0.0312(5) Uani 1 1 d . . . . .
O1 O 0.2821(2) 0.17643(17) 0.29284(16) 0.0270(5) Uani 1 1 d . . . . .
O5 O 0.6595(2) 0.08675(17) 0.49411(17) 0.0305(5) Uani 1 1 d . . . . .
O7 O 0.5516(3) 0.09733(19) 0.30793(18) 0.0370(6) Uani 1 1 d . . . . .
H7A H 0.596504 0.047945 0.306393 0.055 Uiso 1 1 d R U . . .
H7B H 0.547874 0.124155 0.257344 0.055 Uiso 1 1 d R U . . .
O8 O 0.4306(3) 0.11309(18) 0.55973(17) 0.0331(5) Uani 1 1 d . . . . .
H8A H 0.443142 0.160198 0.593202 0.050 Uiso 1 1 d R U . . .
H8B H 0.491985 0.076429 0.587563 0.050 Uiso 1 1 d R U . . .
O2 O 0.2610(2) 0.21844(17) 0.42310(16) 0.0306(5) Uani 1 1 d . . . . .
O12 O 0.3809(3) 0.3020(2) 0.1946(2) 0.0415(7) Uani 1 1 d . . . . .
O10 O 0.7740(3) 0.6696(2) 0.4489(2) 0.0423(7) Uani 1 1 d . . . . .
O9 O -0.3482(3) 0.2254(2) 0.19235(19) 0.0498(8) Uani 1 1 d . . . . .
H9 H -0.369619 0.209792 0.139519 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5723(3) 0.3171(2) 0.4438(2) 0.0243(6) Uani 1 1 d . . . . .
C9 C 0.6303(3) 0.4086(2) 0.4486(2) 0.0264(7) Uani 1 1 d . . . . .
C2 C 0.0634(3) 0.2209(2) 0.2986(2) 0.0261(7) Uani 1 1 d . . . . .
C10 C 0.6552(4) 0.4467(2) 0.3729(3) 0.0359(8) Uani 1 1 d . . . . .
H10A H 0.638584 0.413090 0.320202 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8546(3) 0.0427(2) 0.6044(2) 0.0257(7) Uani 1 1 d . . . . .
C14 C 0.6566(4) 0.4600(2) 0.5267(2) 0.0308(7) Uani 1 1 d . . . . .
H14 H 0.640913 0.435377 0.578153 0.037 Uiso 1 1 calc R U . . .
C1 C 0.2091(3) 0.2059(2) 0.3389(2) 0.0239(6) Uani 1 1 d . . . . .
C13 C 0.7051(4) 0.5466(2) 0.5293(3) 0.0318(8) Uani 1 1 d . . . . .
H13 H 0.722331 0.580043 0.582029 0.038 Uiso 1 1 calc R U . . .
C21 C 0.9098(4) 0.0053(3) 0.6893(3) 0.0360(8) Uani 1 1 d . . . . .
H21 H 0.854102 -0.020616 0.720385 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7081(3) 0.0398(2) 0.5627(2) 0.0246(6) Uani 1 1 d . . . . .
C7 C 0.0093(3) 0.2139(2) 0.2061(2) 0.0311(7) Uani 1 1 d . . . . .
H7 H 0.065689 0.206678 0.169196 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7284(4) 0.5840(2) 0.4526(3) 0.0304(7) Uani 1 1 d . . . . .
C17 C 0.9399(4) 0.0824(2) 0.5598(3) 0.0327(8) Uani 1 1 d . . . . .
H17 H 0.904096 0.108539 0.503685 0.039 Uiso 1 1 calc R U . . .
C19 C 1.1295(4) 0.0449(2) 0.6814(3) 0.0375(9) Uani 1 1 d . . . . .
C18 C 1.0767(4) 0.0835(3) 0.5978(3) 0.0377(8) Uani 1 1 d . . . . .
H18 H 1.133004 0.109989 0.567511 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7042(4) 0.5335(2) 0.3743(3) 0.0390(9) Uani 1 1 d . . . . .
H11 H 0.720929 0.558052 0.323184 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0214(4) 0.2331(3) 0.3531(2) 0.0374(8) Uani 1 1 d . . . . .
H3 H 0.014324 0.239432 0.414776 0.045 Uiso 1 1 calc R U . . .
C6 C -0.1281(4) 0.2176(3) 0.1688(2) 0.0344(8) Uani 1 1 d . . . . .
H6 H -0.163882 0.214164 0.106915 0.041 Uiso 1 1 calc R U . . .
C5 C -0.2121(3) 0.2265(3) 0.2240(3) 0.0359(8) Uani 1 1 d . . . . .
C20 C 1.0472(4) 0.0066(3) 0.7271(3) 0.0436(10) Uani 1 1 d . . . . .
H20 H 1.083833 -0.018492 0.783546 0.052 Uiso 1 1 calc R U . . .
C4 C -0.1590(4) 0.2359(3) 0.3160(3) 0.0435(10) Uani 1 1 d . . . . .
H4 H -0.215623 0.244012 0.352682 0.052 Uiso 1 1 calc R U . . .
H12A H 0.436(7) 0.296(4) 0.237(5) 0.08(2) Uiso 1 1 d . . . . .
H12B H 0.344(6) 0.260(4) 0.184(4) 0.06(2) Uiso 1 1 d . . . . .
H10 H 0.762(5) 0.692(3) 0.490(3) 0.043(14) Uiso 1 1 d . . . . .
O11 O 1.2661(3) 0.0414(2) 0.7209(2) 0.0538(8) Uani 1 1 d . . . . .
H11A H 1.299042 0.091266 0.717895 0.081 Uiso 1 1 calc 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 0.0033 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'
Lu Lu -0.4720 5.8584 '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
O6 Lu1 O3 154.06(8) 3_656 . ?
O6 Lu1 O4 151.19(8) 3_656 . ?
O6 Lu1 O1 80.20(8) 3_656 . ?
O6 Lu1 O7 81.72(9) 3_656 . ?
O6 Lu1 O8 76.75(9) 3_656 . ?
O6 Lu1 O2 93.14(9) 3_656 . ?
O4 Lu1 O3 54.72(8) . . ?
O4 Lu1 O1 79.01(9) . . ?
O4 Lu1 O7 74.73(9) . . ?
O4 Lu1 O2 91.24(9) . . ?
O1 Lu1 O3 116.35(8) . . ?
O5 Lu1 O3 81.74(9) . . ?
O5 Lu1 O6 91.18(8) . 3_656 ?
O5 Lu1 O4 98.40(9) . . ?
O5 Lu1 O1 152.95(9) . . ?
O5 Lu1 O7 75.02(9) . . ?
O5 Lu1 O8 78.08(9) . . ?
O5 Lu1 O2 151.45(9) . . ?
O7 Lu1 O3 119.78(9) . . ?
O7 Lu1 O1 78.37(8) . . ?
O8 Lu1 O3 77.37(9) . . ?
O8 Lu1 O4 131.75(9) . . ?
O8 Lu1 O1 123.76(9) . . ?
O8 Lu1 O7 144.95(10) . . ?
O8 Lu1 O2 75.49(9) . . ?
O2 Lu1 O3 82.12(9) . . ?
O2 Lu1 O1 55.34(8) . . ?
O2 Lu1 O7 133.53(9) . . ?
C8 O3 Lu1 91.49(19) . . ?
C15 O6 Lu1 137.3(2) . 3_656 ?
C8 O4 Lu1 96.0(2) . . ?
C1 O1 Lu1 91.95(19) . . ?
C15 O5 Lu1 137.9(2) . . ?
Lu1 O7 H7A 127.9 . . ?
Lu1 O7 H7B 127.6 . . ?
H7A O7 H7B 104.5 . . ?
Lu1 O8 H8A 110.2 . . ?
Lu1 O8 H8B 109.6 . . ?
H8A O8 H8B 104.1 . . ?
C1 O2 Lu1 93.22(19) . . ?
H12A O12 H12B 109(7) . . ?
C12 O10 H10 103(4) . . ?
C5 O9 H9 109.5 . . ?
O3 C8 O4 117.8(3) . . ?
O3 C8 C9 122.6(3) . . ?
O4 C8 C9 119.6(3) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 C14 118.4(3) . . ?
C14 C9 C8 121.8(3) . . ?
C7 C2 C1 119.9(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C7 119.4(3) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10A 119.4 . . ?
C21 C16 C15 120.3(3) . . ?
C17 C16 C21 118.9(3) . . ?
C17 C16 C15 120.8(3) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
O1 C1 O2 118.7(3) . . ?
O1 C1 C2 121.2(3) . . ?
O2 C1 C2 120.1(3) . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
O6 C15 C16 118.8(3) . . ?
O5 C15 O6 122.6(3) . . ?
O5 C15 C16 118.7(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
O10 C12 C13 123.4(3) . . ?
O10 C12 C11 116.6(3) . . ?
C11 C12 C13 120.0(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 O11 117.6(4) . . ?
O11 C19 C18 121.6(4) . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
O9 C5 C6 122.8(3) . . ?
O9 C5 C4 116.9(3) . . ?
C6 C5 C4 120.3(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C19 O11 H11A 109.5 . . ?
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
Lu1 O3 2.413(2) . ?
Lu1 O6 2.263(2) 3_656 ?
Lu1 O4 2.312(2) . ?
Lu1 O1 2.368(2) . ?
Lu1 O5 2.243(2) . ?
Lu1 O7 2.347(3) . ?
Lu1 O8 2.286(3) . ?
Lu1 O2 2.324(2) . ?
O3 C8 1.265(4) . ?
O6 C15 1.277(4) . ?
O4 C8 1.273(4) . ?
O1 C1 1.252(4) . ?
O5 C15 1.255(4) . ?
O7 H7A 0.8712 . ?
O7 H7B 0.8699 . ?
O8 H8A 0.8577 . ?
O8 H8B 0.8576 . ?
O2 C1 1.281(4) . ?
O12 H12A 0.75(7) . ?
O12 H12B 0.72(6) . ?
O10 C12 1.360(4) . ?
O10 H10 0.77(5) . ?
O9 H9 0.8200 . ?
O9 C5 1.361(4) . ?
C8 C9 1.476(5) . ?
C9 C10 1.389(5) . ?
C9 C14 1.392(5) . ?
C2 C1 1.484(4) . ?
C2 C7 1.391(5) . ?
C2 C3 1.388(5) . ?
C10 H10A 0.9300 . ?
C10 C11 1.382(5) . ?
C16 C21 1.397(5) . ?
C16 C15 1.479(4) . ?
C16 C17 1.393(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.375(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.384(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.384(5) . ?
C12 C11 1.387(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(5) . ?
C19 C18 1.384(6) . ?
C19 C20 1.371(6) . ?
C19 O11 1.382(4) . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.384(5) . ?
C5 C4 1.386(5) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
O11 H11A 0.8200 . ?
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
_geom_torsion_publ_flag
Lu1 O3 C8 O4 -1.0(3) . . . . ?
Lu1 O3 C8 C9 179.5(3) . . . . ?
Lu1 O6 C15 O5 82.2(4) 3_656 . . . ?
Lu1 O6 C15 C16 -99.3(3) 3_656 . . . ?
Lu1 O4 C8 O3 1.0(3) . . . . ?
Lu1 O4 C8 C9 -179.4(3) . . . . ?
Lu1 O1 C1 O2 9.0(3) . . . . ?
Lu1 O1 C1 C2 -167.2(3) . . . . ?
Lu1 O5 C15 O6 21.1(5) . . . . ?
Lu1 O5 C15 C16 -157.4(2) . . . . ?
Lu1 O2 C1 O1 -9.1(3) . . . . ?
Lu1 O2 C1 C2 167.1(3) . . . . ?
O3 C8 C9 C10 175.0(3) . . . . ?
O3 C8 C9 C14 -7.5(5) . . . . ?
O4 C8 C9 C10 -4.5(5) . . . . ?
O4 C8 C9 C14 172.9(3) . . . . ?
O10 C12 C11 C10 -178.7(4) . . . . ?
O9 C5 C4 C3 176.8(4) . . . . ?
C8 C9 C10 C11 177.3(4) . . . . ?
C8 C9 C14 C13 -177.1(3) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C9 C14 C13 C12 0.2(6) . . . . ?
C2 C7 C6 C5 -1.3(6) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C10 C9 C14 C13 0.4(5) . . . . ?
C16 C21 C20 C19 0.2(6) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C14 C9 C10 C11 -0.3(6) . . . . ?
C14 C13 C12 O10 178.8(4) . . . . ?
C14 C13 C12 C11 -0.8(6) . . . . ?
C1 C2 C7 C6 172.7(3) . . . . ?
C1 C2 C3 C4 -172.0(4) . . . . ?
C13 C12 C11 C10 0.9(6) . . . . ?
C21 C16 C15 O6 -10.4(5) . . . . ?
C21 C16 C15 O5 168.1(3) . . . . ?
C21 C16 C17 C18 1.1(5) . . . . ?
C15 C16 C21 C20 178.7(4) . . . . ?
C15 C16 C17 C18 -178.7(3) . . . . ?
C7 C2 C1 O1 -8.7(5) . . . . ?
C7 C2 C1 O2 175.1(3) . . . . ?
C7 C2 C3 C4 1.7(6) . . . . ?
C7 C6 C5 O9 -176.1(4) . . . . ?
C7 C6 C5 C4 3.0(6) . . . . ?
C17 C16 C21 C20 -1.1(6) . . . . ?
C17 C16 C15 O6 169.4(3) . . . . ?
C17 C16 C15 O5 -12.1(5) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C3 C2 C1 O1 165.0(3) . . . . ?
C3 C2 C1 O2 -11.2(5) . . . . ?
C3 C2 C7 C6 -1.0(5) . . . . ?
C6 C5 C4 C3 -2.3(7) . . . . ?
C20 C19 C18 C17 -0.7(6) . . . . ?
O11 C19 C18 C17 177.6(4) . . . . ?
O11 C19 C20 C21 -177.7(4) . . . . ?
