#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/53/2225351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225351
loop_
_publ_author_name
'Wardell, Solange M. S. V.'
'de Lima, Geraldo M.'
'Wardell, James L.'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Bis(phenylsulfinyl)methane
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o653
_journal_page_last               o654
_journal_paper_doi               10.1107/S1600536810005957
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H12 O2 S2'
_chemical_formula_moiety         'C13 H12 O2 S2'
_chemical_formula_sum            'C13 H12 O2 S2'
_chemical_formula_weight         264.37
_chemical_name_systematic
;
Bis(phenylsulfinyl)methane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 95.251(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4368(4)
_cell_length_b                   17.1966(7)
_cell_length_c                   17.1387(6)
_cell_measurement_reflns_used    114673
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     2476.12(18)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  '10 cm confocal mirrors'
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41505
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.40
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+1.1709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                4545
_reflns_number_total             5503
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2261.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225351
_cod_database_fobs_code          2225351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.24251(6) 0.13741(2) 0.22205(3) 0.02771(12) Uani d . 1 . .
S S2 0.04038(6) 0.03440(3) 0.30510(3) 0.02665(12) Uani d . 1 . .
S S3 0.49132(6) 0.19368(3) 0.49191(3) 0.02721(12) Uani d . 1 . .
S S4 0.28505(6) 0.29593(3) 0.39107(3) 0.02590(12) Uani d . 1 . .
O O1 0.12552(17) 0.12780(8) 0.15191(9) 0.0349(3) Uani d . 1 . .
O O2 0.02544(18) 0.09565(8) 0.36612(9) 0.0376(3) Uani d . 1 . .
O O3 0.49884(19) 0.13910(9) 0.42450(8) 0.0386(4) Uani d . 1 . .
O O4 0.39757(17) 0.36142(8) 0.41079(8) 0.0333(3) Uani d . 1 . .
C C1 0.2401(2) 0.04591(10) 0.27607(11) 0.0264(4) Uani d . 1 . .
H H1A 0.2674 0.0020 0.2425 0.032 Uiso calc R 1 . .
H H1B 0.3182 0.0475 0.3228 0.032 Uiso calc R 1 . .
C C2 0.4359(2) 0.12423(10) 0.18987(11) 0.0252(4) Uani d . 1 . .
C C3 0.5695(2) 0.14283(10) 0.24020(11) 0.0274(4) Uani d . 1 . .
H H3 0.5585 0.1599 0.2922 0.033 Uiso calc R 1 . .
C C4 0.7181(3) 0.13606(10) 0.21331(12) 0.0322(5) Uani d . 1 . .
H H4 0.8103 0.1479 0.2472 0.039 Uiso calc R 1 . .
C C5 0.7339(3) 0.11204(12) 0.13709(13) 0.0358(5) Uani d . 1 . .
H H5 0.8367 0.1079 0.1190 0.043 Uiso calc R 1 . .
C C6 0.6003(3) 0.09403(12) 0.08740(12) 0.0355(5) Uani d . 1 . .
H H6 0.6117 0.0773 0.0354 0.043 Uiso calc R 1 . .
C C7 0.4492(2) 0.10045(11) 0.11357(11) 0.0298(4) Uani d . 1 . .
H H7 0.3570 0.0887 0.0796 0.036 Uiso calc R 1 . .
C C8 0.0703(2) -0.05729(10) 0.35320(10) 0.0233(4) Uani d . 1 . .
C C9 0.0409(2) -0.12363(11) 0.30828(11) 0.0276(4) Uani d . 1 . .
H H9 0.0134 -0.1198 0.2534 0.033 Uiso calc R 1 . .
C C10 0.0522(3) -0.19562(11) 0.34478(12) 0.0309(4) Uani d . 1 . .
H H10 0.0335 -0.2417 0.3148 0.037 Uiso calc R 1 . .
C C11 0.0907(2) -0.20043(11) 0.42499(12) 0.0315(4) Uani d . 1 . .
H H11 0.0983 -0.2499 0.4498 0.038 Uiso calc R 1 . .
C C12 0.1184(2) -0.13364(12) 0.46918(11) 0.0310(4) Uani d . 1 . .
H H12 0.1448 -0.1374 0.5241 0.037 Uiso calc R 1 . .
C C13 0.1076(2) -0.06116(11) 0.43344(10) 0.0267(4) Uani d . 1 . .
H H13 0.1255 -0.0151 0.4635 0.032 Uiso calc R 1 . .
C C14 0.2918(2) 0.23495(10) 0.47830(10) 0.0251(4) Uani d . 1 . .
H H14A 0.2699 0.2664 0.5245 0.030 Uiso calc R 1 . .
H H14B 0.2113 0.1931 0.4712 0.030 Uiso calc R 1 . .
C C15 0.4548(2) 0.13864(10) 0.57708(10) 0.0237(4) Uani d . 1 . .
C C16 0.4973(2) 0.17217(11) 0.64956(11) 0.0270(4) Uani d . 1 . .
H H16 0.5487 0.2213 0.6533 0.032 Uiso calc R 1 . .
C C17 0.4632(3) 0.13243(12) 0.71669(11) 0.0315(4) Uani d . 1 . .
H H17 0.4891 0.1550 0.7668 0.038 Uiso calc R 1 . .
C C18 0.3916(2) 0.06008(12) 0.71060(12) 0.0313(4) Uani d . 1 . .
H H18 0.3671 0.0335 0.7566 0.038 Uiso calc R 1 . .
C C19 0.3554(2) 0.02628(11) 0.63801(12) 0.0329(4) Uani d . 1 . .
H H19 0.3087 -0.0240 0.6344 0.040 Uiso calc R 1 . .
C C20 0.3872(2) 0.06544(11) 0.57028(11) 0.0288(4) Uani d . 1 . .
H H20 0.3628 0.0424 0.5202 0.035 Uiso calc R 1 . .
C C21 0.0874(2) 0.33204(10) 0.39779(10) 0.0231(4) Uani d . 1 . .
C C22 -0.0427(2) 0.28285(10) 0.38143(10) 0.0258(4) Uani d . 1 . .
H H22 -0.0276 0.2294 0.3701 0.031 Uiso calc R 1 . .
C C23 -0.1946(2) 0.31345(11) 0.38202(11) 0.0303(4) Uani d . 1 . .
H H23 -0.2847 0.2806 0.3722 0.036 Uiso calc R 1 . .
C C24 -0.2157(2) 0.39202(12) 0.39694(11) 0.0303(4) Uani d . 1 . .
H H24 -0.3202 0.4127 0.3966 0.036 Uiso calc R 1 . .
C C25 -0.0852(3) 0.44035(11) 0.41228(11) 0.0313(4) Uani d . 1 . .
H H25 -0.1003 0.4940 0.4225 0.038 Uiso calc R 1 . .
C C26 0.0681(2) 0.41032(11) 0.41268(10) 0.0275(4) Uani d . 1 . .
H H26 0.1582 0.4431 0.4230 0.033 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 C2 . . 107.03(9) ?
O1 S1 C1 . . 105.99(8) ?
C2 S1 C1 . . 95.76(8) ?
O2 S2 C8 . . 108.42(8) ?
O2 S2 C1 . . 104.77(9) ?
C8 S2 C1 . . 97.34(8) ?
O3 S3 C15 . . 108.72(8) ?
O3 S3 C14 . . 104.46(8) ?
C15 S3 C14 . . 94.86(8) ?
O4 S4 C21 . . 107.47(8) ?
O4 S4 C14 . . 106.09(8) ?
C21 S4 C14 . . 96.09(8) ?
S2 C1 S1 . . 106.69(10) ?
S2 C1 H1A . . 110.4 ?
S1 C1 H1A . . 110.4 ?
S2 C1 H1B . . 110.4 ?
S1 C1 H1B . . 110.4 ?
H1A C1 H1B . . 108.6 ?
C7 C2 C3 . . 121.43(18) ?
C7 C2 S1 . . 119.05(15) ?
C3 C2 S1 . . 119.39(15) ?
C4 C3 C2 . . 118.86(18) ?
C4 C3 H3 . . 120.6 ?
C2 C3 H3 . . 120.6 ?
C3 C4 C5 . . 120.52(19) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C6 C5 C4 . . 120.2(2) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C7 . . 120.09(19) ?
C5 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C2 C7 C6 . . 118.90(18) ?
C2 C7 H7 . . 120.5 ?
C6 C7 H7 . . 120.5 ?
C13 C8 C9 . . 121.68(17) ?
C13 C8 S2 . . 120.71(14) ?
C9 C8 S2 . . 117.37(14) ?
C8 C9 C10 . . 118.88(17) ?
C8 C9 H9 . . 120.6 ?
C10 C9 H9 . . 120.6 ?
C11 C10 C9 . . 120.08(17) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C12 . . 120.39(17) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C11 C12 C13 . . 120.18(17) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.9 ?
C8 C13 C12 . . 118.78(17) ?
C8 C13 H13 . . 120.6 ?
C12 C13 H13 . . 120.6 ?
S3 C14 S4 . . 106.76(10) ?
S3 C14 H14A . . 110.4 ?
S4 C14 H14A . . 110.4 ?
S3 C14 H14B . . 110.4 ?
S4 C14 H14B . . 110.4 ?
H14A C14 H14B . . 108.6 ?
C20 C15 C16 . . 121.66(17) ?
C20 C15 S3 . . 120.88(14) ?
C16 C15 S3 . . 117.46(14) ?
C15 C16 C17 . . 118.74(17) ?
C15 C16 H16 . . 120.6 ?
C17 C16 H16 . . 120.6 ?
C18 C17 C16 . . 120.11(18) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C19 C18 C17 . . 120.36(18) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C18 C19 C20 . . 120.32(18) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C15 C20 C19 . . 118.73(17) ?
C15 C20 H20 . . 120.6 ?
C19 C20 H20 . . 120.6 ?
C26 C21 C22 . . 121.60(18) ?
C26 C21 S4 . . 118.37(14) ?
C22 C21 S4 . . 119.80(14) ?
C23 C22 C21 . . 118.68(17) ?
C23 C22 H22 . . 120.7 ?
C21 C22 H22 . . 120.7 ?
C22 C23 C24 . . 120.29(18) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C23 C24 C25 . . 120.35(19) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C24 C25 C26 . . 120.03(18) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C21 C26 C25 . . 119.03(18) ?
C21 C26 H26 . . 120.5 ?
C25 C26 H26 . . 120.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.4931(15) ?
S1 C2 . 1.784(2) ?
S1 C1 . 1.8268(18) ?
S2 O2 . 1.4978(14) ?
S2 C8 . 1.7864(18) ?
S2 C1 . 1.811(2) ?
S3 O3 . 1.4945(14) ?
S3 C15 . 1.7898(18) ?
S3 C14 . 1.8220(19) ?
S4 O4 . 1.4917(14) ?
S4 C21 . 1.7928(19) ?
S4 C14 . 1.8225(18) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C7 . 1.385(3) ?
C2 C3 . 1.393(3) ?
C3 C4 . 1.380(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.388(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.384(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.394(3) ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 C13 . 1.384(2) ?
C8 C9 . 1.386(2) ?
C9 C10 . 1.386(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.386(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.384(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.388(3) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 C20 . 1.383(3) ?
C15 C16 . 1.386(3) ?
C16 C17 . 1.391(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.383(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.382(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.389(3) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C26 . 1.383(3) ?
C21 C22 . 1.394(3) ?
C22 C23 . 1.387(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.390(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.385(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.392(3) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C3 H3 O3 1_555 0.95 2.39 3.268(2) 153
C5 H5 O1 1_655 0.95 2.47 3.302(3) 146
C12 H12 O2 3_556 0.95 2.57 3.240(2) 128
C22 H22 O2 1_555 0.95 2.35 3.285(2) 170
C24 H24 O4 1_455 0.95 2.57 3.335(2) 138
C4 H4 S2 1_655 0.95 2.87 3.484(2) 124
C9 H9 Cg1 2_545 0.95 2.67 3.553(2) 154
C16 H16 Cg2 4_566 0.95 2.78 3.682(2) 159
C18 H18 Cg2 3_656 0.95 2.96 3.744(2) 141
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 S2 C1 S1 . . . . -69.82(11) ?
C8 S2 C1 S1 . . . . 178.88(9) ?
O1 S1 C1 S2 . . . . -61.94(11) ?
C2 S1 C1 S2 . . . . -171.52(10) ?
O1 S1 C2 C7 . . . . -6.66(17) ?
C1 S1 C2 C7 . . . . 102.03(15) ?
O1 S1 C2 C3 . . . . 169.22(13) ?
C1 S1 C2 C3 . . . . -82.09(15) ?
C7 C2 C3 C4 . . . . -1.0(3) ?
S1 C2 C3 C4 . . . . -176.81(13) ?
C2 C3 C4 C5 . . . . 0.8(3) ?
C3 C4 C5 C6 . . . . -0.5(3) ?
C4 C5 C6 C7 . . . . 0.4(3) ?
C3 C2 C7 C6 . . . . 1.0(3) ?
S1 C2 C7 C6 . . . . 176.77(15) ?
C5 C6 C7 C2 . . . . -0.7(3) ?
O2 S2 C8 C13 . . . . -12.88(19) ?
C1 S2 C8 C13 . . . . 95.40(17) ?
O2 S2 C8 C9 . . . . 161.56(15) ?
C1 S2 C8 C9 . . . . -90.15(16) ?
C13 C8 C9 C10 . . . . -1.2(3) ?
S2 C8 C9 C10 . . . . -175.59(15) ?
C8 C9 C10 C11 . . . . 0.6(3) ?
C9 C10 C11 C12 . . . . -0.1(3) ?
C10 C11 C12 C13 . . . . 0.0(3) ?
C9 C8 C13 C12 . . . . 1.2(3) ?
S2 C8 C13 C12 . . . . 175.36(15) ?
C11 C12 C13 C8 . . . . -0.5(3) ?
O3 S3 C14 S4 . . . . -68.19(11) ?
C15 S3 C14 S4 . . . . -178.96(9) ?
O4 S4 C14 S3 . . . . -65.87(11) ?
C21 S4 C14 S3 . . . . -176.05(9) ?
O3 S3 C15 C20 . . . . -21.70(18) ?
C14 S3 C15 C20 . . . . 85.36(17) ?
O3 S3 C15 C16 . . . . 158.16(15) ?
C14 S3 C15 C16 . . . . -94.78(16) ?
C20 C15 C16 C17 . . . . -3.3(3) ?
S3 C15 C16 C17 . . . . 176.85(15) ?
C15 C16 C17 C18 . . . . 1.5(3) ?
C16 C17 C18 C19 . . . . 0.9(3) ?
C17 C18 C19 C20 . . . . -1.6(3) ?
C16 C15 C20 C19 . . . . 2.7(3) ?
S3 C15 C20 C19 . . . . -177.49(15) ?
C18 C19 C20 C15 . . . . -0.2(3) ?
O4 S4 C21 C26 . . . . 4.83(16) ?
C14 S4 C21 C26 . . . . 113.84(14) ?
O4 S4 C21 C22 . . . . 179.36(13) ?
C14 S4 C21 C22 . . . . -71.63(15) ?
C26 C21 C22 C23 . . . . -1.5(3) ?
S4 C21 C22 C23 . . . . -175.83(13) ?
C21 C22 C23 C24 . . . . 1.4(3) ?
C22 C23 C24 C25 . . . . -0.8(3) ?
C23 C24 C25 C26 . . . . 0.1(3) ?
C22 C21 C26 C25 . . . . 0.8(3) ?
S4 C21 C26 C25 . . . . 175.27(14) ?
C24 C25 C26 C21 . . . . -0.1(3) ?
