#------------------------------------------------------------------------------
#$Date: 2022-05-11 11:13:56 +0300 (Wed, 11 May 2022) $
#$Revision: 275329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/52/8105216.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_8105216
loop_
_publ_author_name
'Han, Yingying'
'Feng, Sisi'
'Lu, Liping'
_publ_section_title
;
 Crystal structure of
 catena-poly[{μ2-3-carboxy-2,3-bis((4-methylbenzoyl)oxy)propanoato-κ2
 O:O′}tris(methanol-κ1 O)lanthanum(III)], C63H63LaO27
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              323
_journal_page_last               325
_journal_paper_doi               10.1515/ncrs-2022-0022
_journal_volume                  237
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_sum            'C63 H63 La O27'
_chemical_formula_weight         1391.04
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   27.5427(11)
_cell_length_b                   27.5427(11)
_cell_length_c                   7.7330(4)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.59
_cell_volume                     5080.3(4)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2000)'
_computing_data_collection       'HKL 2000 (Otwinowski et al., 1997)'
_computing_data_reduction        'HKL 2000 (Otwinowski et al., 1997)'
_computing_molecular_graphics
;   
SHELXTL (Sheldrick, 2015)
;
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  mar555
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9418
_diffrn_reflns_point_group_measured_fraction_full 0.537
_diffrn_reflns_point_group_measured_fraction_max 0.529
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         2.559
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         9418
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0368
_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)+(0.0508P)²+27.6003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.068
_reflns_Friedel_fraction_full    0.081
_reflns_Friedel_fraction_max     0.067
_reflns_number_gt                9415
_reflns_number_total             9418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0022_suppl.cif
_cod_data_source_block           jf_16
_cod_original_cell_volume        5080.3(5)
_cod_database_code               8105216
_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   0.817
_shelx_estimated_absorpt_t_max   0.873
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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.666667 0.333333 -0.08427(2) 0.01006(8) Uani 1 3 d S T P . .
O1 O 0.71133(13) 0.40985(13) 0.1242(5) 0.0173(6) Uani 1 1 d . . . . .
O2 O 0.75601(13) 0.50115(13) 0.0516(4) 0.0180(6) Uani 1 1 d . . . . .
O3 O 0.71745(13) 0.40974(13) -0.3031(5) 0.0174(6) Uani 1 1 d . . . . .
O4 O 0.73019(14) 0.49588(13) 0.7414(4) 0.0177(6) Uani 1 1 d . . . . .
H4 H 0.739982 0.491713 0.840649 0.026 Uiso 1 1 calc R U . . .
O5 O 0.79391(12) 0.53204(12) 0.3805(4) 0.0149(5) Uani 1 1 d . . . . .
O6 O 0.86356(14) 0.52462(15) 0.2513(5) 0.0243(7) Uani 1 1 d . . . . .
O7 O 0.68455(12) 0.49212(12) 0.4194(4) 0.0153(5) Uani 1 1 d . . . . .
O8 O 0.60451(15) 0.43367(17) 0.5607(6) 0.0281(8) Uani 1 1 d . . . . .
O9 O 0.77891(12) 0.37914(14) -0.0984(5) 0.0186(6) Uani 1 1 d . . . . .
H9A H 0.794461 0.396249 -0.193391 0.028 Uiso 1 1 d R U . . .
C1 C 0.74035(16) 0.46078(16) 0.1547(6) 0.0138(7) Uani 1 1 d . . . . .
C2 C 0.75774(16) 0.47381(16) 0.3473(6) 0.0130(6) Uani 1 1 d . . . . .
H2 H 0.776879 0.452735 0.383763 0.016 Uiso 1 1 calc R U . . .
C3 C 0.70500(16) 0.45470(16) 0.4578(6) 0.0136(6) Uani 1 1 d . . . . .
H3 H 0.676166 0.416091 0.420511 0.016 Uiso 1 1 calc R U . . .
C4 C 0.71816(16) 0.45269(15) 0.6492(5) 0.0129(7) Uani 1 1 d . . . . .
C5 C 0.84698(17) 0.55309(17) 0.3202(6) 0.0163(7) Uani 1 1 d . . . . .
C6 C 0.88150(17) 0.61460(17) 0.3537(6) 0.0171(7) Uani 1 1 d . . . . .
C7 C 0.93618(19) 0.64297(19) 0.2884(7) 0.0230(9) Uani 1 1 d . . . . .
H7 H 0.949318 0.623926 0.216837 0.028 Uiso 1 1 calc R U . . .
C8 C 0.9712(2) 0.69925(19) 0.3290(7) 0.0250(9) Uani 1 1 d . . . . .
H8 H 1.008506 0.718208 0.285846 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9526(2) 0.72843(18) 0.4319(7) 0.0237(9) Uani 1 1 d . . . . .
C10 C 0.8978(2) 0.6992(2) 0.4966(8) 0.0289(11) Uani 1 1 d . . . . .
H10 H 0.884736 0.718272 0.568217 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8620(2) 0.6427(2) 0.4581(8) 0.0238(10) Uani 1 1 d . . . . .
H11 H 0.824885 0.623568 0.502381 0.029 Uiso 1 1 calc R U . . .
C12 C 0.9909(2) 0.7903(2) 0.4693(9) 0.0344(12) Uani 1 1 d . . . . .
H12A H 0.978898 0.812356 0.400511 0.052 Uiso 1 1 calc R U . . .
H12B H 1.029500 0.801064 0.438960 0.052 Uiso 1 1 calc R U . . .
H12C H 0.988853 0.797431 0.592500 0.052 Uiso 1 1 calc R U . . .
C13 C 0.63190(18) 0.4757(2) 0.4750(6) 0.0196(8) Uani 1 1 d . . . . .
C14 C 0.6127(2) 0.5142(2) 0.4117(7) 0.0257(9) Uani 1 1 d . . . . .
C15 C 0.6493(2) 0.5645(2) 0.3285(8) 0.0300(11) Uani 1 1 d . . . . .
H15 H 0.687625 0.575245 0.314185 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6295(3) 0.5990(3) 0.2666(10) 0.0393(14) Uani 1 1 d . . . . .
H16 H 0.654810 0.633295 0.211321 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5736(3) 0.5841(3) 0.2844(10) 0.0436(16) Uani 1 1 d . . . . .
C18 C 0.5380(3) 0.5346(4) 0.3688(13) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.499884 0.524632 0.385021 0.064 Uiso 1 1 calc R U . . .
C19 C 0.5562(3) 0.4989(3) 0.4307(10) 0.0449(17) Uani 1 1 d . . . . .
H19 H 0.530552 0.464553 0.485253 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5524(4) 0.6213(4) 0.2119(14) 0.064(3) Uani 1 1 d . . . . .
H20A H 0.583977 0.659361 0.195870 0.095 Uiso 1 1 calc R U . . .
H20B H 0.525386 0.622131 0.292657 0.095 Uiso 1 1 calc R U . . .
H20C H 0.534045 0.606340 0.100358 0.095 Uiso 1 1 calc R U . . .
C21 C 0.8222(2) 0.3919(2) 0.0253(8) 0.0293(11) Uani 1 1 d . . . . .
H21A H 0.833783 0.428471 0.078056 0.044 Uiso 1 1 calc R U . . .
H21B H 0.854460 0.393081 -0.032546 0.044 Uiso 1 1 calc R U . . .
H21C H 0.808206 0.362994 0.115298 0.044 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 0.0030 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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2440 2.4630 '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
O1 La1 O1 81.15(12) . 3_665
O1 La1 O1 81.15(12) . 2_655
O1 La1 O1 81.15(12) 3_665 2_655
O1 La1 O3 83.83(11) . .
O1 La1 O3 132.64(10) 3_665 .
O1 La1 O3 139.92(10) 2_655 .
O1 La1 O3 139.92(10) . 3_665
O1 La1 O3 83.83(11) 3_665 3_665
O1 La1 O3 132.64(10) 2_655 3_665
O3 La1 O3 79.55(12) . 3_665
O1 La1 O3 132.64(10) . 2_655
O1 La1 O3 139.92(10) 3_665 2_655
O1 La1 O3 83.83(11) 2_655 2_655
O3 La1 O3 79.55(12) . 2_655
O3 La1 O3 79.55(12) 3_665 2_655
O1 La1 O9 69.24(10) . 2_655
O1 La1 O9 141.00(12) 3_665 2_655
O1 La1 O9 69.97(10) 2_655 2_655
O3 La1 O9 69.96(10) . 2_655
O3 La1 O9 135.10(11) 3_665 2_655
O3 La1 O9 63.41(10) 2_655 2_655
O1 La1 O9 69.97(10) . .
O1 La1 O9 69.24(10) 3_665 .
O1 La1 O9 141.00(12) 2_655 .
O3 La1 O9 63.41(10) . .
O3 La1 O9 69.97(10) 3_665 .
O3 La1 O9 135.11(11) 2_655 .
O9 La1 O9 119.838(11) 2_655 .
O1 La1 O9 141.00(12) . 3_665
O1 La1 O9 69.97(10) 3_665 3_665
O1 La1 O9 69.24(10) 2_655 3_665
O3 La1 O9 135.10(11) . 3_665
O3 La1 O9 63.41(10) 3_665 3_665
O3 La1 O9 69.97(10) 2_655 3_665
O9 La1 O9 119.840(12) 2_655 3_665
O9 La1 O9 119.835(11) . 3_665
C1 O1 La1 149.6(3) . .
C4 O3 La1 137.9(3) 1_554 .
C4 O4 H4 109.5 . .
C5 O5 C2 114.6(3) . .
C13 O7 C3 115.8(3) . .
C21 O9 La1 135.2(3) . .
C21 O9 H9A 108.1 . .
La1 O9 H9A 115.5 . .
O1 C1 O2 128.4(4) . .
O1 C1 C2 113.2(4) . .
O2 C1 C2 118.4(3) . .
O5 C2 C3 107.2(3) . .
O5 C2 C1 113.2(3) . .
C3 C2 C1 109.0(3) . .
O5 C2 H2 109.1 . .
C3 C2 H2 109.1 . .
C1 C2 H2 109.1 . .
O7 C3 C4 114.3(3) . .
O7 C3 C2 106.5(3) . .
C4 C3 C2 110.5(3) . .
O7 C3 H3 108.5 . .
C4 C3 H3 108.5 . .
C2 C3 H3 108.5 . .
O3 C4 O4 126.8(4) 1_556 .
O3 C4 C3 115.7(4) 1_556 .
O4 C4 C3 117.4(3) . .
O6 C5 O5 123.3(4) . .
O6 C5 C6 125.4(4) . .
O5 C5 C6 111.3(4) . .
C11 C6 C7 120.2(4) . .
C11 C6 C5 121.7(4) . .
C7 C6 C5 117.9(4) . .
C8 C7 C6 119.6(4) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 121.3(4) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C8 C9 C10 118.2(4) . .
C8 C9 C12 120.4(5) . .
C10 C9 C12 121.4(5) . .
C11 C10 C9 121.5(5) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C6 119.2(4) . .
C10 C11 H11 120.4 . .
C6 C11 H11 120.4 . .
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 122.8(4) . .
O8 C13 C14 125.9(4) . .
O7 C13 C14 111.2(4) . .
C15 C14 C19 119.2(5) . .
C15 C14 C13 121.4(4) . .
C19 C14 C13 119.3(5) . .
C16 C15 C14 120.0(5) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 121.2(6) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C18 C17 C16 118.3(6) . .
C18 C17 C20 121.1(6) . .
C16 C17 C20 120.6(7) . .
C17 C18 C19 122.0(6) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C18 C19 C14 119.3(6) . .
C18 C19 H19 120.4 . .
C14 C19 H19 120.4 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1 2.441(3) .
La1 O1 2.441(3) 3_665
La1 O1 2.441(3) 2_655
La1 O3 2.511(3) .
La1 O3 2.511(3) 3_665
La1 O3 2.511(3) 2_655
La1 O9 2.694(3) 2_655
La1 O9 2.694(3) .
La1 O9 2.694(3) 3_665
O1 C1 1.241(5) .
O2 C1 1.257(5) .
O3 C4 1.229(5) 1_554
O4 C4 1.280(5) .
O4 H4 0.8400 .
O5 C5 1.357(5) .
O5 C2 1.426(5) .
O6 C5 1.211(5) .
O7 C13 1.355(5) .
O7 C3 1.431(5) .
O8 C13 1.215(6) .
O9 C21 1.430(6) .
O9 H9A 0.8623 .
C1 C2 1.551(6) .
C2 C3 1.534(5) .
C2 H2 1.0000 .
C3 C4 1.532(6) .
C3 H3 1.0000 .
C5 C6 1.493(6) .
C6 C11 1.398(7) .
C6 C7 1.399(6) .
C7 C8 1.392(6) .
C7 H7 0.9500 .
C8 C9 1.398(7) .
C8 H8 0.9500 .
C9 C10 1.400(7) .
C9 C12 1.517(7) .
C10 C11 1.396(7) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.484(7) .
C14 C15 1.399(7) .
C14 C19 1.402(7) .
C15 C16 1.393(7) .
C15 H15 0.9500 .
C16 C17 1.390(8) .
C16 H16 0.9500 .
C17 C18 1.382(11) .
C17 C20 1.517(9) .
C18 C19 1.394(10) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
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
O4 H4 O2 0.84 1.68 2.485(5) 161.0 1_556 yes
O9 H9A O8 0.86 2.13 2.906(5) 149.0 3_664 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
La1 O1 C1 O2 10.5(8) . . . .
La1 O1 C1 C2 -170.3(4) . . . .
C5 O5 C2 C3 167.4(3) . . . .
C5 O5 C2 C1 -72.3(4) . . . .
O1 C1 C2 O5 176.4(3) . . . .
O2 C1 C2 O5 -4.3(5) . . . .
O1 C1 C2 C3 -64.5(4) . . . .
O2 C1 C2 C3 114.8(4) . . . .
C13 O7 C3 C4 -71.2(4) . . . .
C13 O7 C3 C2 166.5(3) . . . .
O5 C2 C3 O7 53.0(4) . . . .
C1 C2 C3 O7 -69.9(4) . . . .
O5 C2 C3 C4 -71.7(4) . . . .
C1 C2 C3 C4 165.4(3) . . . .
O7 C3 C4 O3 156.6(3) . . . 1_556
C2 C3 C4 O3 -83.3(4) . . . 1_556
O7 C3 C4 O4 -25.3(5) . . . .
C2 C3 C4 O4 94.8(4) . . . .
C2 O5 C5 O6 -3.6(6) . . . .
C2 O5 C5 C6 177.7(3) . . . .
O6 C5 C6 C11 -169.5(5) . . . .
O5 C5 C6 C11 9.2(6) . . . .
O6 C5 C6 C7 5.5(7) . . . .
O5 C5 C6 C7 -175.8(4) . . . .
C11 C6 C7 C8 0.4(7) . . . .
C5 C6 C7 C8 -174.7(4) . . . .
C6 C7 C8 C9 -1.0(8) . . . .
C7 C8 C9 C10 1.2(8) . . . .
C7 C8 C9 C12 -177.8(5) . . . .
C8 C9 C10 C11 -1.0(9) . . . .
C12 C9 C10 C11 178.1(6) . . . .
C9 C10 C11 C6 0.5(9) . . . .
C7 C6 C11 C10 -0.2(8) . . . .
C5 C6 C11 C10 174.7(5) . . . .
C3 O7 C13 O8 4.1(7) . . . .
C3 O7 C13 C14 -173.7(4) . . . .
O8 C13 C14 C15 173.5(6) . . . .
O7 C13 C14 C15 -8.8(7) . . . .
O8 C13 C14 C19 -8.5(9) . . . .
O7 C13 C14 C19 169.2(6) . . . .
C19 C14 C15 C16 0.4(10) . . . .
C13 C14 C15 C16 178.3(6) . . . .
C14 C15 C16 C17 -0.6(11) . . . .
C15 C16 C17 C18 1.4(12) . . . .
C15 C16 C17 C20 -178.3(8) . . . .
C16 C17 C18 C19 -2.1(14) . . . .
C20 C17 C18 C19 177.6(9) . . . .
C17 C18 C19 C14 1.9(14) . . . .
C15 C14 C19 C18 -1.0(11) . . . .
C13 C14 C19 C18 -179.0(7) . . . .
