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#$Date: 2025-04-22 19:48:50 +0300 (Tue, 22 Apr 2025) $
#$Revision: 299347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107303.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_8107303
loop_
_publ_author_name
'Chen, Yang'
'Xiao, Tao'
'Liu, Feng'
'Yan, Xiaolong'
_publ_section_title
;
 Synthesis and crystal structure of
 2-(2-oxo-2-(thiophen-2-yl)ethyl)-4H-chromen-4-one, C15H10O3S
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1097
_journal_page_last               1099
_journal_paper_doi               10.1515/ncrs-2022-0371
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C15 H10 O3 S'
_chemical_formula_weight         270.29
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.589(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.391(5)
_cell_length_b                   21.034(8)
_cell_length_c                   10.777(4)
_cell_measurement_reflns_used    4329
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.450
_cell_measurement_theta_min      2.266
_cell_volume                     2574.1(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22478
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_min         2.038
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0704
_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)+(0.0700P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1988
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3359
_reflns_number_total             5933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0371_suppl.cif
_cod_data_source_block           X
_cod_depositor_comments
;

2025-04-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H20 O6 S2'
_cod_original_formula_weight         540.58
_cod_original_formula_units_Z            4
_cod_original_cell_volume        2574.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107303
_shelx_shelxl_version_number     2014/7
_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   0.928
_shelx_estimated_absorpt_t_max   0.975
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
S1 S -0.02165(9) 0.58715(6) 0.34984(12) 0.0787(4) Uani 1 1 d . . . . .
O1 O 0.38585(18) 0.45925(10) 0.7059(2) 0.0451(5) Uani 1 1 d . . . . .
O2 O 0.7018(2) 0.55179(12) 0.8538(3) 0.0627(7) Uani 1 1 d . . . . .
O3 O 0.1955(2) 0.56075(17) 0.5979(3) 0.0834(10) Uani 1 1 d . . . . .
C1 C 0.4113(3) 0.50569(15) 0.6340(3) 0.0428(7) Uani 1 1 d . . . . .
C2 C 0.5125(3) 0.53832(16) 0.6811(3) 0.0456(8) Uani 1 1 d . . . . .
H2A H 0.5231 0.5709 0.6287 0.055 Uiso 1 1 calc R U . . .
C3 C 0.6054(3) 0.52437(15) 0.8108(3) 0.0445(8) Uani 1 1 d . . . . .
C4 C 0.5795(3) 0.47294(14) 0.8868(3) 0.0388(7) Uani 1 1 d . . . . .
C5 C 0.6593(3) 0.45248(17) 1.0130(3) 0.0512(8) Uani 1 1 d . . . . .
H5A H 0.7325 0.4721 1.0527 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6314(4) 0.40386(18) 1.0794(4) 0.0615(10) Uani 1 1 d . . . . .
H6A H 0.6856 0.3905 1.1636 0.074 Uiso 1 1 calc R U . . .
C7 C 0.5221(4) 0.37463(18) 1.0210(4) 0.0619(10) Uani 1 1 d . . . . .
H7A H 0.5039 0.3416 1.0666 0.074 Uiso 1 1 calc R U . . .
C8 C 0.4408(3) 0.39345(16) 0.8975(4) 0.0508(8) Uani 1 1 d . . . . .
H8A H 0.3677 0.3736 0.8588 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4702(3) 0.44313(14) 0.8312(3) 0.0383(7) Uani 1 1 d . . . . .
C10 C 0.3155(3) 0.51322(18) 0.4964(3) 0.0520(9) Uani 1 1 d . . . . .
H10A H 0.2954 0.4716 0.4547 0.062 Uiso 1 1 calc R U . . .
H10B H 0.3453 0.5385 0.4415 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2042(3) 0.54443(17) 0.4945(4) 0.0513(8) Uani 1 1 d . . . . .
C12 C 0.1096(3) 0.55526(16) 0.3611(3) 0.0481(8) Uani 1 1 d . . . . .
C13 C 0.1066(3) 0.54333(17) 0.2350(4) 0.0556(9) Uani 1 1 d . . . . .
H13A H 0.1694 0.5262 0.2197 0.067 Uiso 1 1 calc R U . . .
C14 C -0.0023(4) 0.5599(2) 0.1304(4) 0.0715(12) Uani 1 1 d . . . . .
H14A H -0.0196 0.5548 0.0387 0.086 Uiso 1 1 calc R U . . .
C15 C -0.0779(4) 0.5840(2) 0.1791(5) 0.0773(13) Uani 1 1 d . . . . .
H15A H -0.1535 0.5976 0.1243 0.093 Uiso 1 1 calc R U . . .
S2 S 0.02856(8) 0.27082(5) 0.32347(12) 0.0654(3) Uani 1 1 d . . . . .
O4 O 0.47417(19) 0.28071(11) 0.2899(2) 0.0490(6) Uani 1 1 d . . . . .
O5 O 0.5275(3) 0.12748(12) 0.0881(3) 0.0671(7) Uani 1 1 d . . . . .
O6 O 0.2282(2) 0.21088(13) 0.2878(4) 0.0851(10) Uani 1 1 d . . . . .
C16 C 0.3850(3) 0.25461(16) 0.1814(3) 0.0448(7) Uani 1 1 d . . . . .
C17 C 0.4002(3) 0.20556(16) 0.1126(4) 0.0495(8) Uani 1 1 d . . . . .
H17A H 0.3360 0.1909 0.0378 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5116(3) 0.17412(16) 0.1489(4) 0.0494(8) Uani 1 1 d . . . . .
C19 C 0.6080(3) 0.20308(16) 0.2661(3) 0.0463(8) Uani 1 1 d . . . . .
C20 C 0.7238(3) 0.18005(19) 0.3170(4) 0.0640(11) Uani 1 1 d . . . . .
H20A H 0.7423 0.1453 0.2758 0.077 Uiso 1 1 calc R U . . .
C21 C 0.8102(4) 0.2081(2) 0.4268(5) 0.0743(12) Uani 1 1 d . . . . .
H21A H 0.8865 0.1921 0.4608 0.089 Uiso 1 1 calc R U . . .
C22 C 0.7832(4) 0.2602(2) 0.4867(5) 0.0729(12) Uani 1 1 d . . . . .
H22A H 0.8425 0.2793 0.5604 0.088 Uiso 1 1 calc R U . . .
C23 C 0.6720(3) 0.2845(2) 0.4406(4) 0.0610(10) Uani 1 1 d . . . . .
H23A H 0.6548 0.3196 0.4817 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5851(3) 0.25505(16) 0.3302(3) 0.0462(8) Uani 1 1 d . . . . .
C25 C 0.2731(3) 0.28920(17) 0.1552(4) 0.0521(9) Uani 1 1 d . . . . .
H25A H 0.2221 0.2858 0.0599 0.063 Uiso 1 1 calc R U . . .
H25B H 0.2904 0.3339 0.1761 0.063 Uiso 1 1 calc R U . . .
C26 C 0.2088(3) 0.26337(16) 0.2388(4) 0.0500(8) Uani 1 1 d . . . . .
C27 C 0.1198(3) 0.30401(16) 0.2549(3) 0.0458(8) Uani 1 1 d . . . . .
C28 C 0.0966(3) 0.36809(17) 0.2296(4) 0.0548(9) Uani 1 1 d . . . . .
H28A H 0.1376 0.3948 0.1950 0.066 Uiso 1 1 calc R U . . .
C29 C 0.0033(4) 0.3876(2) 0.2626(5) 0.0726(12) Uani 1 1 d . . . . .
H29A H -0.0256 0.4290 0.2505 0.087 Uiso 1 1 calc R U . . .
C30 C -0.0404(3) 0.3405(2) 0.3138(4) 0.0690(11) Uani 1 1 d . . . . .
H30B H -0.1023 0.3461 0.3408 0.083 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C15 S1 C12 91.6(2) . .
C1 O1 C9 118.5(2) . .
C2 C1 O1 123.2(3) . .
C2 C1 C10 125.1(3) . .
O1 C1 C10 111.7(3) . .
C1 C2 C3 121.8(3) . .
C1 C2 H2A 119.1 . .
C3 C2 H2A 119.1 . .
O2 C3 C2 123.1(3) . .
O2 C3 C4 121.9(3) . .
C2 C3 C4 115.0(3) . .
C9 C4 C5 118.0(3) . .
C9 C4 C3 119.0(3) . .
C5 C4 C3 123.0(3) . .
C6 C5 C4 120.8(3) . .
C6 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C5 C6 C7 119.9(3) . .
C5 C6 H6A 120.1 . .
C7 C6 H6A 120.1 . .
C8 C7 C6 121.3(3) . .
C8 C7 H7A 119.4 . .
C6 C7 H7A 119.4 . .
C7 C8 C9 118.2(3) . .
C7 C8 H8A 120.9 . .
C9 C8 H8A 120.9 . .
O1 C9 C4 122.4(3) . .
O1 C9 C8 115.8(3) . .
C4 C9 C8 121.8(3) . .
C1 C10 C11 114.6(3) . .
C1 C10 H10A 108.6 . .
C11 C10 H10A 108.6 . .
C1 C10 H10B 108.6 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
O3 C11 C12 121.9(3) . .
O3 C11 C10 121.6(3) . .
C12 C11 C10 116.5(3) . .
C13 C12 C11 129.8(3) . .
C13 C12 S1 110.7(3) . .
C11 C12 S1 119.5(3) . .
C12 C13 C14 112.6(4) . .
C12 C13 H13A 123.7 . .
C14 C13 H13A 123.7 . .
C15 C14 C13 112.0(4) . .
C15 C14 H14A 124.0 . .
C13 C14 H14A 124.0 . .
C14 C15 S1 113.1(3) . .
C14 C15 H15A 123.4 . .
S1 C15 H15A 123.4 . .
C30 S2 C27 91.42(19) . .
C16 O4 C24 118.5(3) . .
C17 C16 O4 123.1(3) . .
C17 C16 C25 127.1(3) . .
O4 C16 C25 109.8(3) . .
C16 C17 C18 122.8(3) . .
C16 C17 H17A 118.6 . .
C18 C17 H17A 118.6 . .
O5 C18 C17 124.0(4) . .
O5 C18 C19 122.2(3) . .
C17 C18 C19 113.7(3) . .
C24 C19 C20 117.4(3) . .
C24 C19 C18 119.7(3) . .
C20 C19 C18 122.9(3) . .
C21 C20 C19 120.8(4) . .
C21 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C20 C21 C22 119.6(4) . .
C20 C21 H21A 120.2 . .
C22 C21 H21A 120.2 . .
C23 C22 C21 121.7(4) . .
C23 C22 H22A 119.1 . .
C21 C22 H22A 119.1 . .
C22 C23 C24 118.0(4) . .
C22 C23 H23A 121.0 . .
C24 C23 H23A 121.0 . .
O4 C24 C19 122.1(3) . .
O4 C24 C23 115.5(3) . .
C19 C24 C23 122.4(3) . .
C16 C25 C26 112.5(3) . .
C16 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
C16 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
O6 C26 C27 120.8(3) . .
O6 C26 C25 121.8(3) . .
C27 C26 C25 117.4(3) . .
C28 C27 C26 130.9(3) . .
C28 C27 S2 111.0(3) . .
C26 C27 S2 118.0(3) . .
C27 C28 C29 111.3(3) . .
C27 C28 H28A 124.3 . .
C29 C28 H28A 124.3 . .
C30 C29 C28 113.4(4) . .
C30 C29 H29A 123.3 . .
C28 C29 H29A 123.3 . .
C29 C30 S2 112.9(3) . .
C29 C30 H30B 123.6 . .
S2 C30 H30B 123.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C15 1.688(5) .
S1 C12 1.718(3) .
O1 C1 1.360(4) .
O1 C9 1.380(4) .
O2 C3 1.237(4) .
O3 C11 1.211(4) .
C1 C2 1.339(5) .
C1 C10 1.491(4) .
C2 C3 1.441(5) .
C2 H2A 0.9300 .
C3 C4 1.468(4) .
C4 C9 1.391(4) .
C4 C5 1.392(4) .
C5 C6 1.370(5) .
C5 H5A 0.9300 .
C6 C7 1.388(6) .
C6 H6A 0.9300 .
C7 C8 1.367(5) .
C7 H7A 0.9300 .
C8 C9 1.394(4) .
C8 H8A 0.9300 .
C10 C11 1.521(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.465(5) .
C12 C13 1.368(5) .
C13 C14 1.413(5) .
C13 H13A 0.9300 .
C14 C15 1.342(6) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
S2 C30 1.679(4) .
S2 C27 1.726(4) .
O4 C16 1.362(4) .
O4 C24 1.375(4) .
O5 C18 1.239(4) .
O6 C26 1.206(4) .
C16 C17 1.327(5) .
C16 C25 1.490(5) .
C17 C18 1.436(5) .
C17 H17A 0.9300 .
C18 C19 1.479(5) .
C19 C24 1.382(5) .
C19 C20 1.402(5) .
C20 C21 1.371(6) .
C20 H20A 0.9300 .
C21 C22 1.379(6) .
C21 H21A 0.9300 .
C22 C23 1.363(5) .
C22 H22A 0.9300 .
C23 C24 1.390(5) .
C23 H23A 0.9300 .
C25 C26 1.522(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.460(5) .
C27 C28 1.383(5) .
C28 C29 1.400(5) .
C28 H28A 0.9300 .
C29 C30 1.348(6) .
C29 H29A 0.9300 .
C30 H30B 0.9300 .
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
C9 O1 C1 C2 -2.7(4) . . . .
C9 O1 C1 C10 174.9(3) . . . .
O1 C1 C2 C3 3.0(5) . . . .
C10 C1 C2 C3 -174.2(3) . . . .
C1 C2 C3 O2 176.5(3) . . . .
C1 C2 C3 C4 -1.0(5) . . . .
O2 C3 C4 C9 -178.6(3) . . . .
C2 C3 C4 C9 -1.0(4) . . . .
O2 C3 C4 C5 1.6(5) . . . .
C2 C3 C4 C5 179.2(3) . . . .
C9 C4 C5 C6 0.8(5) . . . .
C3 C4 C5 C6 -179.4(3) . . . .
C4 C5 C6 C7 -0.3(6) . . . .
C5 C6 C7 C8 -0.1(6) . . . .
C6 C7 C8 C9 -0.1(5) . . . .
C1 O1 C9 C4 0.5(4) . . . .
C1 O1 C9 C8 -177.5(3) . . . .
C5 C4 C9 O1 -178.9(3) . . . .
C3 C4 C9 O1 1.3(4) . . . .
C5 C4 C9 C8 -1.1(5) . . . .
C3 C4 C9 C8 179.2(3) . . . .
C7 C8 C9 O1 178.7(3) . . . .
C7 C8 C9 C4 0.7(5) . . . .
C2 C1 C10 C11 -109.8(4) . . . .
O1 C1 C10 C11 72.7(4) . . . .
C1 C10 C11 O3 -0.8(6) . . . .
C1 C10 C11 C12 177.5(3) . . . .
O3 C11 C12 C13 176.0(4) . . . .
C10 C11 C12 C13 -2.3(6) . . . .
O3 C11 C12 S1 -4.5(5) . . . .
C10 C11 C12 S1 177.2(3) . . . .
C15 S1 C12 C13 0.1(3) . . . .
C15 S1 C12 C11 -179.5(3) . . . .
C11 C12 C13 C14 179.3(4) . . . .
S1 C12 C13 C14 -0.3(4) . . . .
C12 C13 C14 C15 0.3(5) . . . .
C13 C14 C15 S1 -0.3(5) . . . .
C12 S1 C15 C14 0.1(4) . . . .
C24 O4 C16 C17 0.0(5) . . . .
C24 O4 C16 C25 179.9(3) . . . .
O4 C16 C17 C18 2.0(5) . . . .
C25 C16 C17 C18 -177.9(3) . . . .
C16 C17 C18 O5 178.5(3) . . . .
C16 C17 C18 C19 -2.2(5) . . . .
O5 C18 C19 C24 -179.9(3) . . . .
C17 C18 C19 C24 0.8(4) . . . .
O5 C18 C19 C20 -0.1(5) . . . .
C17 C18 C19 C20 -179.3(3) . . . .
C24 C19 C20 C21 0.5(5) . . . .
C18 C19 C20 C21 -179.4(3) . . . .
C19 C20 C21 C22 -1.0(6) . . . .
C20 C21 C22 C23 0.8(7) . . . .
C21 C22 C23 C24 0.0(6) . . . .
C16 O4 C24 C19 -1.4(5) . . . .
C16 O4 C24 C23 179.3(3) . . . .
C20 C19 C24 O4 -178.9(3) . . . .
C18 C19 C24 O4 1.0(5) . . . .
C20 C19 C24 C23 0.3(5) . . . .
C18 C19 C24 C23 -179.8(3) . . . .
C22 C23 C24 O4 178.7(3) . . . .
C22 C23 C24 C19 -0.6(6) . . . .
C17 C16 C25 C26 93.7(4) . . . .
O4 C16 C25 C26 -86.2(4) . . . .
C16 C25 C26 O6 -20.0(5) . . . .
C16 C25 C26 C27 161.6(3) . . . .
O6 C26 C27 C28 167.3(4) . . . .
C25 C26 C27 C28 -14.3(6) . . . .
O6 C26 C27 S2 -9.5(5) . . . .
C25 C26 C27 S2 169.0(3) . . . .
C30 S2 C27 C28 1.5(3) . . . .
C30 S2 C27 C26 178.8(3) . . . .
C26 C27 C28 C29 -178.8(4) . . . .
S2 C27 C28 C29 -1.9(4) . . . .
C27 C28 C29 C30 1.4(5) . . . .
C28 C29 C30 S2 -0.3(5) . . . .
C27 S2 C30 C29 -0.7(4) . . . .
