#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:30:40 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062634.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_7062634
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 Gd2 O22, 2(H2 O)'
_chemical_formula_sum            'C42 H42 Gd2 O24'
_chemical_formula_weight         1245.25
_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                 105.9610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4100(3)
_cell_length_b                   14.9000(5)
_cell_length_c                   15.5100(5)
_cell_measurement_reflns_used    4213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2313.00(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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38190
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.932
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    2.930
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0271P)²+2.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4070
_reflns_number_total             4213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02735j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7062632--7062650.cif.'
_cod_database_code               7062634
_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   0.944
_shelx_estimated_absorpt_t_min   0.158
_olex2_refinement_description
;
1. Restrained distances
 H12A_$1-H11A
 2.2 with sigma of 0.02
2.a Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
2.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)
2.c Tetrahedral OH refined with riding coordinates:
 O9(H9)
2.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
Gd1 Gd 0.46283(2) 0.14784(2) 0.41844(2) 0.01406(6) Uani 1 1 d . . . . .
O3 O 0.55722(16) 0.28135(10) 0.50862(10) 0.0191(3) Uani 1 1 d . . . . .
O6 O 0.64006(15) -0.00635(10) 0.60400(10) 0.0175(3) Uani 1 1 d . . . . .
O4 O 0.54165(16) 0.28239(10) 0.36510(10) 0.0194(3) Uani 1 1 d . . . . .
O1 O 0.27684(15) 0.18112(11) 0.28656(10) 0.0178(3) Uani 1 1 d . . . . .
O5 O 0.66634(15) 0.08451(11) 0.49583(11) 0.0199(3) Uani 1 1 d . . . . .
O7 O 0.55913(16) 0.10094(11) 0.30063(11) 0.0211(3) Uani 1 1 d . . . . .
H7A H 0.595323 0.048516 0.295617 0.032 Uiso 1 1 d R U . . .
H7B H 0.564152 0.130955 0.253057 0.032 Uiso 1 1 d R U . . .
O8 O 0.43264(16) 0.11296(11) 0.55998(11) 0.0210(3) Uani 1 1 d . . . . .
H8A H 0.442626 0.160496 0.592873 0.031 Uiso 1 1 d R U . . .
H8B H 0.495562 0.077660 0.588538 0.031 Uiso 1 1 d R U . . .
O2 O 0.25505(15) 0.21931(11) 0.41847(10) 0.0192(3) Uani 1 1 d . . . . .
O12 O 0.38087(19) 0.30744(13) 0.19682(12) 0.0223(4) Uani 1 1 d . . . . .
O10 O 0.77522(18) 0.67378(12) 0.44997(13) 0.0241(4) Uani 1 1 d . . . . .
O9 O -0.35310(16) 0.22355(12) 0.18730(11) 0.0232(4) Uani 1 1 d . . . . .
H9 H -0.374366 0.207576 0.133285 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5749(2) 0.32278(15) 0.44103(15) 0.0179(5) Uani 1 1 d . . . . .
C9 C 0.6323(2) 0.41362(15) 0.44728(15) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.0587(2) 0.22207(15) 0.29403(15) 0.0180(5) Uani 1 1 d . . . . .
C10 C 0.6587(2) 0.45199(16) 0.37138(16) 0.0210(5) Uani 1 1 d . . . . .
H10A H 0.643154 0.418107 0.317607 0.025 Uiso 1 1 calc R U . . .
C16 C 0.8602(2) 0.04108(14) 0.60772(15) 0.0177(5) Uani 1 1 d . . . . .
C14 C 0.6575(2) 0.46420(15) 0.52603(15) 0.0191(5) Uani 1 1 d . . . . .
H14 H 0.640843 0.438756 0.578068 0.023 Uiso 1 1 calc R U . . .
C1 C 0.2031(2) 0.20857(14) 0.33393(15) 0.0170(4) Uani 1 1 d . . . . .
C13 C 0.7064(2) 0.55063(16) 0.52928(16) 0.0196(5) Uani 1 1 d . . . . .
H13 H 0.723632 0.584195 0.583335 0.023 Uiso 1 1 calc R U . . .
C21 C 0.9148(2) 0.00331(16) 0.69246(16) 0.0208(5) Uani 1 1 d . . . . .
H21 H 0.857444 -0.022755 0.723795 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7145(2) 0.03964(14) 0.56626(15) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.0041(2) 0.21556(15) 0.20106(16) 0.0194(5) Uani 1 1 d . . . . .
H7 H 0.061504 0.209308 0.163247 0.023 Uiso 1 1 calc R U . . .
C12 C 0.7305(2) 0.58861(15) 0.45283(16) 0.0194(5) Uani 1 1 d . . . . .
C17 C 0.9461(2) 0.07965(15) 0.56312(16) 0.0199(5) Uani 1 1 d . . . . .
H17 H 0.910073 0.106215 0.505879 0.024 Uiso 1 1 calc R U . . .
C19 C 1.1347(2) 0.04134(15) 0.68531(16) 0.0196(5) Uani 1 1 d . . . . .
C18 C 1.0831(2) 0.07977(16) 0.60101(16) 0.0209(5) Uani 1 1 d . . . . .
H18 H 1.140919 0.105664 0.569986 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7073(2) 0.53859(16) 0.37401(16) 0.0224(5) Uani 1 1 d . . . . .
H11 H 0.724801 0.564007 0.322217 0.027 Uiso 1 1 calc R U . . .
C3 C -0.0269(2) 0.23355(17) 0.34848(16) 0.0223(5) Uani 1 1 d . . . . .
H3 H 0.009439 0.240189 0.411414 0.027 Uiso 1 1 calc R U . . .
C6 C -0.1327(2) 0.21816(16) 0.16395(16) 0.0204(5) Uani 1 1 d . . . . .
H6 H -0.169081 0.214618 0.100770 0.025 Uiso 1 1 calc R U . . .
C5 C -0.2170(2) 0.22600(16) 0.21941(16) 0.0199(5) Uani 1 1 d . . . . .
C20 C 1.0511(2) 0.00357(16) 0.73099(17) 0.0226(5) Uani 1 1 d . . . . .
H20 H 1.087461 -0.022075 0.788632 0.027 Uiso 1 1 calc R U . . .
C4 C -0.1633(2) 0.23536(17) 0.31211(16) 0.0235(5) Uani 1 1 d . . . . .
H4 H -0.220639 0.242921 0.349762 0.028 Uiso 1 1 calc R U . . .
H12A H 0.445(3) 0.3028(18) 0.245(2) 0.039(9) Uiso 1 1 d . . . . .
H12B H 0.336(4) 0.271(3) 0.196(2) 0.041(11) Uiso 1 1 d . . . . .
H10 H 0.768(3) 0.698(2) 0.493(2) 0.027(8) Uiso 1 1 d . . . . .
O11 O 1.27055(16) 0.03819(11) 0.72538(12) 0.0245(4) Uani 1 1 d . . . . .
H11A H 1.306686 0.084518 0.711841 0.037 Uiso 1 1 calc DR 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'
Gd Gd -0.1653 3.9035 '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 Gd1 O3 154.17(5) 3_656 . ?
O6 Gd1 O4 152.29(5) 3_656 . ?
O6 Gd1 O1 80.46(5) 3_656 . ?
O6 Gd1 O7 83.99(5) 3_656 . ?
O6 Gd1 O8 76.59(6) 3_656 . ?
O6 Gd1 O2 91.37(5) 3_656 . ?
O4 Gd1 O3 53.31(5) . . ?
O4 Gd1 O1 79.02(5) . . ?
O4 Gd1 O7 74.24(5) . . ?
O4 Gd1 O2 91.31(5) . . ?
O1 Gd1 O3 114.15(5) . . ?
O5 Gd1 O3 82.58(5) . . ?
O5 Gd1 O6 91.48(5) . 3_656 ?
O5 Gd1 O4 99.64(5) . . ?
O5 Gd1 O1 155.61(5) . . ?
O5 Gd1 O7 76.39(6) . . ?
O5 Gd1 O8 76.48(6) . . ?
O5 Gd1 O2 150.24(5) . . ?
O7 Gd1 O3 118.50(5) . . ?
O7 Gd1 O1 79.87(5) . . ?
O8 Gd1 O3 77.58(5) . . ?
O8 Gd1 O4 130.61(6) . . ?
O8 Gd1 O1 122.99(5) . . ?
O8 Gd1 O7 145.99(6) . . ?
O8 Gd1 O2 75.41(6) . . ?
O2 Gd1 O3 82.04(5) . . ?
O2 Gd1 O1 53.67(5) . . ?
O2 Gd1 O7 133.36(5) . . ?
C8 O3 Gd1 92.82(13) . . ?
C15 O6 Gd1 135.81(14) . 3_656 ?
C8 O4 Gd1 96.14(13) . . ?
C1 O1 Gd1 92.69(13) . . ?
C15 O5 Gd1 138.58(15) . . ?
Gd1 O7 H7A 126.9 . . ?
Gd1 O7 H7B 128.5 . . ?
H7A O7 H7B 104.6 . . ?
Gd1 O8 H8A 110.1 . . ?
Gd1 O8 H8B 109.6 . . ?
H8A O8 H8B 104.3 . . ?
C1 O2 Gd1 94.05(13) . . ?
H12A O12 H12B 108(4) . . ?
C12 O10 H10 107(2) . . ?
C5 O9 H9 109.5 . . ?
O3 C8 O4 117.7(2) . . ?
O3 C8 C9 122.7(2) . . ?
O4 C8 C9 119.6(2) . . ?
C10 C9 C8 119.3(2) . . ?
C14 C9 C8 121.9(2) . . ?
C14 C9 C10 118.7(2) . . ?
C7 C2 C1 120.1(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C7 119.0(2) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10A 119.7 . . ?
C21 C16 C15 120.4(2) . . ?
C17 C16 C21 118.8(2) . . ?
C17 C16 C15 120.8(2) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
O1 C1 O2 118.7(2) . . ?
O1 C1 C2 120.7(2) . . ?
O2 C1 C2 120.4(2) . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
O6 C15 C16 118.9(2) . . ?
O5 C15 O6 122.0(2) . . ?
O5 C15 C16 119.0(2) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
O10 C12 C13 123.4(2) . . ?
O10 C12 C11 116.7(2) . . ?
C11 C12 C13 119.9(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C20 C19 C18 120.9(2) . . ?
O11 C19 C18 121.3(2) . . ?
O11 C19 C20 117.8(2) . . ?
C17 C18 C19 119.0(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
O9 C5 C6 122.6(2) . . ?
O9 C5 C4 117.3(2) . . ?
C6 C5 C4 120.1(2) . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
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
Gd1 O3 2.4746(15) . ?
Gd1 O6 2.3468(15) 3_656 ?
Gd1 O4 2.3979(16) . ?
Gd1 O1 2.4496(15) . ?
Gd1 O5 2.3282(16) . ?
Gd1 O7 2.4166(16) . ?
Gd1 O8 2.3595(16) . ?
Gd1 O2 2.4111(15) . ?
O3 C8 1.273(3) . ?
O6 C15 1.289(3) . ?
O4 C8 1.283(3) . ?
O1 C1 1.267(3) . ?
O5 C15 1.261(3) . ?
O7 H7A 0.8798 . ?
O7 H7B 0.8766 . ?
O8 H8A 0.8623 . ?
O8 H8B 0.8617 . ?
O2 C1 1.283(3) . ?
O12 H12A 0.85(3) . ?
O12 H12B 0.71(4) . ?
O10 C12 1.357(3) . ?
O10 H10 0.79(3) . ?
O9 H9 0.8400 . ?
O9 C5 1.367(3) . ?
C8 C9 1.472(3) . ?
C9 C10 1.402(3) . ?
C9 C14 1.397(3) . ?
C2 C1 1.474(3) . ?
C2 C7 1.400(3) . ?
C2 C3 1.397(3) . ?
C10 H10A 0.9500 . ?
C10 C11 1.382(3) . ?
C16 C21 1.399(3) . ?
C16 C15 1.476(3) . ?
C16 C17 1.396(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.397(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.382(3) . ?
C12 C11 1.395(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C19 C18 1.393(3) . ?
C19 C20 1.384(3) . ?
C19 O11 1.380(3) . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.376(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(3) . ?
C5 C4 1.399(3) . ?
C20 H20 0.9500 . ?
C4 H4 0.9500 . ?
O11 H11A 0.8400 . ?
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
Gd1 O3 C8 O4 -0.6(2) . . . . ?
Gd1 O3 C8 C9 179.95(19) . . . . ?
Gd1 O6 C15 O5 81.4(3) 3_656 . . . ?
Gd1 O6 C15 C16 -99.7(2) 3_656 . . . ?
Gd1 O4 C8 O3 0.6(2) . . . . ?
Gd1 O4 C8 C9 -179.91(18) . . . . ?
Gd1 O1 C1 O2 9.3(2) . . . . ?
Gd1 O1 C1 C2 -166.58(18) . . . . ?
Gd1 O5 C15 O6 21.2(3) . . . . ?
Gd1 O5 C15 C16 -157.69(16) . . . . ?
Gd1 O2 C1 O1 -9.5(2) . . . . ?
Gd1 O2 C1 C2 166.42(18) . . . . ?
O3 C8 C9 C10 174.8(2) . . . . ?
O3 C8 C9 C14 -7.2(3) . . . . ?
O4 C8 C9 C10 -4.6(3) . . . . ?
O4 C8 C9 C14 173.4(2) . . . . ?
O10 C12 C11 C10 -178.5(2) . . . . ?
O9 C5 C4 C3 176.7(2) . . . . ?
C8 C9 C10 C11 177.2(2) . . . . ?
C8 C9 C14 C13 -177.4(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C9 C14 C13 C12 0.3(3) . . . . ?
C2 C7 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C10 C9 C14 C13 0.6(3) . . . . ?
C16 C21 C20 C19 -0.2(4) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C14 C9 C10 C11 -0.8(4) . . . . ?
C14 C13 C12 O10 178.3(2) . . . . ?
C14 C13 C12 C11 -1.1(3) . . . . ?
C1 C2 C7 C6 172.8(2) . . . . ?
C1 C2 C3 C4 -172.1(2) . . . . ?
C13 C12 C11 C10 0.9(4) . . . . ?
C21 C16 C15 O6 -8.5(3) . . . . ?
C21 C16 C15 O5 170.5(2) . . . . ?
C21 C16 C17 C18 0.8(3) . . . . ?
C15 C16 C21 C20 179.2(2) . . . . ?
C15 C16 C17 C18 -178.9(2) . . . . ?
C7 C2 C1 O1 -8.0(3) . . . . ?
C7 C2 C1 O2 176.1(2) . . . . ?
C7 C2 C3 C4 2.3(3) . . . . ?
C7 C6 C5 O9 -176.0(2) . . . . ?
C7 C6 C5 C4 2.9(4) . . . . ?
C17 C16 C21 C20 -0.5(3) . . . . ?
C17 C16 C15 O6 171.2(2) . . . . ?
C17 C16 C15 O5 -9.8(3) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C3 C2 C1 O1 166.3(2) . . . . ?
C3 C2 C1 O2 -9.6(3) . . . . ?
C3 C2 C7 C6 -1.6(3) . . . . ?
C6 C5 C4 C3 -2.3(4) . . . . ?
C20 C19 C18 C17 -0.1(3) . . . . ?
O11 C19 C18 C17 178.8(2) . . . . ?
O11 C19 C20 C21 -178.5(2) . . . . ?
