#------------------------------------------------------------------------------
#$Date: 2019-07-17 10:46:27 +0300 (Wed, 17 Jul 2019) $
#$Revision: 217115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/31/7233183.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_7233183
loop_
_publ_author_name
'Chandrani Pramanik'
'Yushu Li'
'Anup Singh'
'Weimin Lin'
'Jennifer L. Hodgson'
'Jonathan B. Briggs'
'Simka Ellis'
'Peter Muller'
'Nicol E. McGruer'
'Glen P. Miller'
_publ_section_title
;
 Water soluble pentacene
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2193
_journal_page_last               2201
_journal_paper_doi               10.1039/C3TC00278K
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C28 H24 O4 S2'
_chemical_formula_sum            'C28 H24 O4 S2'
_chemical_formula_weight         488.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.104(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2953(19)
_cell_length_b                   26.199(5)
_cell_length_c                   9.9218(17)
_cell_measurement_reflns_used    3842
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      21.89
_cell_measurement_theta_min      2.21
_cell_volume                     2392.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker GIS'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'XOS X-beam microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25095
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0456
_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)+(0.0388P)²+0.6956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                2829
_reflns_number_total             4372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7233183
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.20564(8) 0.38635(3) 0.57168(7) 0.0527(2) Uani 1 1 d . . .
S2 S -0.02808(7) 0.31875(3) 0.78778(8) 0.0550(2) Uani 1 1 d . . .
O1 O 0.1949(3) 0.55571(8) 0.6273(3) 0.0938(8) Uani 1 1 d . . .
O2 O 0.3529(2) 0.57235(8) 0.4873(2) 0.0685(6) Uani 1 1 d . . .
H2 H 0.313(4) 0.6094(16) 0.502(4) 0.146(15) Uiso 1 1 d . . .
O3 O -0.2655(2) 0.16798(7) 0.9872(2) 0.0619(5) Uani 1 1 d . . .
O4 O -0.1133(2) 0.14917(9) 0.8406(2) 0.0695(6) Uani 1 1 d . . .
H4 H -0.139(5) 0.1151(16) 0.851(4) 0.153(18) Uiso 1 1 d . . .
C1 C 0.4010(3) 0.15948(11) 0.7670(3) 0.0585(8) Uani 1 1 d . . .
H1 H 0.349(3) 0.1422(9) 0.821(2) 0.044(7) Uiso 1 1 d . . .
C2 C 0.4913(3) 0.13533(12) 0.6911(3) 0.0633(8) Uani 1 1 d . . .
H2A H 0.503(3) 0.0990(11) 0.700(3) 0.063(8) Uiso 1 1 d . . .
C3 C 0.5678(3) 0.16338(12) 0.6047(3) 0.0647(9) Uani 1 1 d . . .
H3 H 0.629(3) 0.1465(10) 0.556(3) 0.066(9) Uiso 1 1 d . . .
C4 C 0.5542(3) 0.21476(12) 0.5973(3) 0.0579(8) Uani 1 1 d . . .
H4A H 0.598(3) 0.2314(10) 0.542(3) 0.056(9) Uiso 1 1 d . . .
C5 C 0.4619(3) 0.24115(10) 0.6753(3) 0.0474(6) Uani 1 1 d . . .
C6 C 0.4460(3) 0.29464(10) 0.6706(3) 0.0486(7) Uani 1 1 d . . .
H6 H 0.496(3) 0.3118(8) 0.619(2) 0.043(7) Uiso 1 1 d . . .
C7 C 0.3505(2) 0.31951(9) 0.7405(2) 0.0425(6) Uani 1 1 d . . .
C8 C 0.3336(3) 0.37638(10) 0.7302(3) 0.0453(6) Uani 1 1 d . . .
H8 H 0.423(2) 0.3905(8) 0.719(2) 0.041(6) Uiso 1 1 d . . .
C9 C 0.2806(2) 0.40064(9) 0.8514(2) 0.0417(6) Uani 1 1 d . . .
C10 C 0.3174(3) 0.44972(10) 0.8881(3) 0.0479(7) Uani 1 1 d . . .
H10 H 0.381(3) 0.4667(9) 0.842(2) 0.055(8) Uiso 1 1 d . . .
C11 C 0.2601(3) 0.47492(10) 0.9948(3) 0.0469(6) Uani 1 1 d . . .
C12 C 0.2910(3) 0.52643(11) 1.0292(3) 0.0599(8) Uani 1 1 d . . .
H12 H 0.357(3) 0.5414(10) 0.981(3) 0.063(8) Uiso 1 1 d . . .
C13 C 0.2285(3) 0.55004(13) 1.1272(3) 0.0663(9) Uani 1 1 d . . .
H13 H 0.248(3) 0.5839(11) 1.147(3) 0.073(10) Uiso 1 1 d . . .
C14 C 0.1305(4) 0.52354(13) 1.1964(3) 0.0663(9) Uani 1 1 d . . .
H14 H 0.089(3) 0.5419(10) 1.260(3) 0.061(8) Uiso 1 1 d . . .
C15 C 0.0989(3) 0.47419(13) 1.1679(3) 0.0592(8) Uani 1 1 d . . .
H15 H 0.039(3) 0.4561(10) 1.212(3) 0.058(8) Uiso 1 1 d . . .
C16 C 0.1620(3) 0.44783(10) 1.0663(2) 0.0472(6) Uani 1 1 d . . .
C17 C 0.1320(3) 0.39648(11) 1.0310(3) 0.0479(7) Uani 1 1 d . . .
H17 H 0.073(2) 0.3779(8) 1.077(2) 0.032(6) Uiso 1 1 d . . .
C18 C 0.1881(2) 0.37287(9) 0.9269(2) 0.0421(6) Uani 1 1 d . . .
C19 C 0.1529(3) 0.31796(10) 0.8924(3) 0.0441(6) Uani 1 1 d . . .
H19 H 0.138(2) 0.3003(8) 0.972(2) 0.036(6) Uiso 1 1 d . . .
C20 C 0.2647(2) 0.29104(9) 0.8215(2) 0.0410(6) Uani 1 1 d . . .
C21 C 0.2844(3) 0.23955(10) 0.8323(3) 0.0471(7) Uani 1 1 d . . .
H21 H 0.235(3) 0.2214(9) 0.890(2) 0.053(8) Uiso 1 1 d . . .
C22 C 0.3817(3) 0.21290(9) 0.7601(3) 0.0452(6) Uani 1 1 d . . .
C23 C 0.1788(3) 0.45402(9) 0.5668(3) 0.0506(7) Uani 1 1 d . . .
H23A H 0.0946 0.4615 0.5003 0.061 Uiso 1 1 calc R . .
H23B H 0.1564 0.4649 0.6550 0.061 Uiso 1 1 calc R . .
C24 C 0.3058(3) 0.48587(9) 0.5323(3) 0.0528(7) Uani 1 1 d . . .
H24A H 0.3940 0.4755 0.5899 0.063 Uiso 1 1 calc R . .
H24B H 0.3189 0.4798 0.4384 0.063 Uiso 1 1 calc R . .
C25 C 0.2806(3) 0.54121(10) 0.5522(3) 0.0516(7) Uani 1 1 d . . .
C26 C -0.0810(3) 0.25272(10) 0.7853(3) 0.0528(7) Uani 1 1 d . . .
H26A H -0.1670 0.2483 0.7186 0.063 Uiso 1 1 calc R . .
H26B H -0.0039 0.2323 0.7563 0.063 Uiso 1 1 calc R . .
C27 C -0.1127(3) 0.23317(11) 0.9207(3) 0.0665(9) Uani 1 1 d . . .
H27A H -0.0237 0.2343 0.9848 0.080 Uiso 1 1 calc R . .
H27B H -0.1819 0.2559 0.9541 0.080 Uiso 1 1 calc R . .
C28 C -0.1716(3) 0.18035(10) 0.9179(3) 0.0499(7) Uani 1 1 d . . .
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
C23 S1 C8 103.47(12) . .
C26 S2 C19 102.87(12) . .
C25 O2 H2 107(2) . .
C28 O4 H4 114(3) . .
C2 C1 C22 121.2(3) . .
C2 C1 H1 121.6(15) . .
C22 C1 H1 117.1(15) . .
C1 C2 C3 120.1(3) . .
C1 C2 H2A 118.8(16) . .
C3 C2 H2A 121.0(16) . .
C4 C3 C2 120.3(3) . .
C4 C3 H3 120.8(17) . .
C2 C3 H3 118.8(17) . .
C3 C4 C5 121.0(3) . .
C3 C4 H4A 119.7(18) . .
C5 C4 H4A 119.2(18) . .
C6 C5 C22 118.7(2) . .
C6 C5 C4 122.5(2) . .
C22 C5 C4 118.9(3) . .
C7 C6 C5 122.0(2) . .
C7 C6 H6 119.6(15) . .
C5 C6 H6 118.3(15) . .
C6 C7 C20 119.6(2) . .
C6 C7 C8 120.6(2) . .
C20 C7 C8 119.9(2) . .
C7 C8 C9 114.1(2) . .
C7 C8 S1 104.26(17) . .
C9 C8 S1 112.10(17) . .
C7 C8 H8 108.4(13) . .
C9 C8 H8 109.1(13) . .
S1 C8 H8 108.6(14) . .
C10 C9 C18 119.3(2) . .
C10 C9 C8 120.9(2) . .
C18 C9 C8 119.8(2) . .
C9 C10 C11 122.2(2) . .
C9 C10 H10 118.6(15) . .
C11 C10 H10 119.2(15) . .
C12 C11 C10 122.9(2) . .
C12 C11 C16 118.6(2) . .
C10 C11 C16 118.4(2) . .
C13 C12 C11 121.2(3) . .
C13 C12 H12 124.5(17) . .
C11 C12 H12 114.2(17) . .
C12 C13 C14 120.1(3) . .
C12 C13 H13 120.5(18) . .
C14 C13 H13 119.3(18) . .
C15 C14 C13 120.7(3) . .
C15 C14 H14 123.2(17) . .
C13 C14 H14 116.1(17) . .
C14 C15 C16 121.2(3) . .
C14 C15 H15 122.4(17) . .
C16 C15 H15 116.3(17) . .
C17 C16 C15 123.7(2) . .
C17 C16 C11 118.1(2) . .
C15 C16 C11 118.1(3) . .
C18 C17 C16 122.4(2) . .
C18 C17 H17 117.5(13) . .
C16 C17 H17 120.1(13) . .
C17 C18 C9 119.4(2) . .
C17 C18 C19 120.7(2) . .
C9 C18 C19 119.9(2) . .
C18 C19 C20 114.30(19) . .
C18 C19 S2 105.59(17) . .
C20 C19 S2 112.07(17) . .
C18 C19 H19 109.4(13) . .
C20 C19 H19 110.6(13) . .
S2 C19 H19 104.3(13) . .
C21 C20 C7 118.9(2) . .
C21 C20 C19 121.3(2) . .
C7 C20 C19 119.8(2) . .
C20 C21 C22 122.5(2) . .
C20 C21 H21 119.4(15) . .
C22 C21 H21 118.1(15) . .
C5 C22 C1 118.4(2) . .
C5 C22 C21 118.2(2) . .
C1 C22 C21 123.4(2) . .
C24 C23 S1 116.07(17) . .
C24 C23 H23A 108.3 . .
S1 C23 H23A 108.3 . .
C24 C23 H23B 108.3 . .
S1 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
C25 C24 C23 111.3(2) . .
C25 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
C25 C24 H24B 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
O1 C25 O2 122.6(2) . .
O1 C25 C24 120.8(2) . .
O2 C25 C24 116.7(2) . .
C27 C26 S2 113.76(18) . .
C27 C26 H26A 108.8 . .
S2 C26 H26A 108.8 . .
C27 C26 H26B 108.8 . .
S2 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
C28 C27 C26 114.7(2) . .
C28 C27 H27A 108.6 . .
C26 C27 H27A 108.6 . .
C28 C27 H27B 108.6 . .
C26 C27 H27B 108.6 . .
H27A C27 H27B 107.6 . .
O3 C28 O4 123.8(2) . .
O3 C28 C27 121.6(2) . .
O4 C28 C27 114.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C23 1.790(3) .
S1 C8 1.852(3) .
S2 C26 1.798(3) .
S2 C19 1.848(3) .
O1 C25 1.225(3) .
O2 C25 1.286(3) .
O2 H2 1.06(4) .
O3 C28 1.229(3) .
O4 C28 1.291(3) .
O4 H4 0.93(4) .
C1 C2 1.360(4) .
C1 C22 1.412(4) .
C1 H1 0.89(2) .
C2 C3 1.397(4) .
C2 H2A 0.96(3) .
C3 C4 1.353(4) .
C3 H3 0.91(3) .
C4 C5 1.414(4) .
C4 H4A 0.85(3) .
C5 C6 1.409(3) .
C5 C22 1.410(3) .
C6 C7 1.366(3) .
C6 H6 0.86(2) .
C7 C20 1.421(3) .
C7 C8 1.500(3) .
C8 C9 1.503(3) .
C8 H8 0.93(2) .
C9 C10 1.367(3) .
C9 C18 1.419(3) .
C10 C11 1.413(3) .
C10 H10 0.92(2) .
C11 C12 1.412(4) .
C11 C16 1.422(3) .
C12 C13 1.351(4) .
C12 H12 0.92(3) .
C13 C14 1.400(4) .
C13 H13 0.92(3) .
C14 C15 1.347(4) .
C14 H14 0.92(3) .
C15 C16 1.416(4) .
C15 H15 0.89(3) .
C16 C17 1.408(4) .
C17 C18 1.369(3) .
C17 H17 0.90(2) .
C18 C19 1.504(3) .
C19 C20 1.508(3) .
C19 H19 0.94(2) .
C20 C21 1.364(3) .
C21 C22 1.415(3) .
C21 H21 0.91(2) .
C23 C24 1.523(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.486(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C26 C27 1.505(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.487(4) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
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
O2 H2 O3 1.06(4) 1.61(4) 2.657(3) 173(4) 2_556
O4 H4 O1 0.93(4) 1.67(4) 2.596(3) 176(4) 2_546
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
C22 C1 C2 C3 0.4(5) . . . .
C1 C2 C3 C4 0.9(5) . . . .
C2 C3 C4 C5 -0.6(5) . . . .
C3 C4 C5 C6 179.6(3) . . . .
C3 C4 C5 C22 -1.0(4) . . . .
C22 C5 C6 C7 -3.2(4) . . . .
C4 C5 C6 C7 176.3(3) . . . .
C5 C6 C7 C20 0.5(4) . . . .
C5 C6 C7 C8 -178.4(2) . . . .
C6 C7 C8 C9 -154.5(2) . . . .
C20 C7 C8 C9 26.6(3) . . . .
C6 C7 C8 S1 82.9(3) . . . .
C20 C7 C8 S1 -96.0(2) . . . .
C23 S1 C8 C7 176.73(15) . . . .
C23 S1 C8 C9 52.8(2) . . . .
C7 C8 C9 C10 151.2(2) . . . .
S1 C8 C9 C10 -90.5(3) . . . .
C7 C8 C9 C18 -30.4(3) . . . .
S1 C8 C9 C18 87.9(2) . . . .
C18 C9 C10 C11 -3.5(4) . . . .
C8 C9 C10 C11 174.9(2) . . . .
C9 C10 C11 C12 -176.6(3) . . . .
C9 C10 C11 C16 0.5(4) . . . .
C10 C11 C12 C13 176.6(3) . . . .
C16 C11 C12 C13 -0.5(4) . . . .
C11 C12 C13 C14 -0.3(5) . . . .
C12 C13 C14 C15 1.0(5) . . . .
C13 C14 C15 C16 -0.9(5) . . . .
C14 C15 C16 C17 -179.3(3) . . . .
C14 C15 C16 C11 0.1(4) . . . .
C12 C11 C16 C17 180.0(2) . . . .
C10 C11 C16 C17 2.8(4) . . . .
C12 C11 C16 C15 0.6(4) . . . .
C10 C11 C16 C15 -176.6(2) . . . .
C15 C16 C17 C18 176.1(3) . . . .
C11 C16 C17 C18 -3.2(4) . . . .
C16 C17 C18 C9 0.3(4) . . . .
C16 C17 C18 C19 -179.8(2) . . . .
C10 C9 C18 C17 3.1(4) . . . .
C8 C9 C18 C17 -175.3(2) . . . .
C10 C9 C18 C19 -176.8(2) . . . .
C8 C9 C18 C19 4.8(3) . . . .
C17 C18 C19 C20 -155.5(2) . . . .
C9 C18 C19 C20 24.3(3) . . . .
C17 C18 C19 S2 80.8(3) . . . .
C9 C18 C19 S2 -99.3(2) . . . .
C26 S2 C19 C18 -166.72(16) . . . .
C26 S2 C19 C20 68.24(19) . . . .
C6 C7 C20 C21 2.8(4) . . . .
C8 C7 C20 C21 -178.3(2) . . . .
C6 C7 C20 C19 -176.5(2) . . . .
C8 C7 C20 C19 2.4(3) . . . .
C18 C19 C20 C21 152.7(2) . . . .
S2 C19 C20 C21 -87.2(3) . . . .
C18 C19 C20 C7 -28.0(3) . . . .
S2 C19 C20 C7 92.1(2) . . . .
C7 C20 C21 C22 -3.5(4) . . . .
C19 C20 C21 C22 175.8(2) . . . .
C6 C5 C22 C1 -178.4(2) . . . .
C4 C5 C22 C1 2.2(4) . . . .
C6 C5 C22 C21 2.5(4) . . . .
C4 C5 C22 C21 -176.9(2) . . . .
C2 C1 C22 C5 -1.9(4) . . . .
C2 C1 C22 C21 177.2(3) . . . .
C20 C21 C22 C5 0.8(4) . . . .
C20 C21 C22 C1 -178.3(3) . . . .
C8 S1 C23 C24 72.7(2) . . . .
S1 C23 C24 C25 -171.15(19) . . . .
C23 C24 C25 O1 21.9(4) . . . .
C23 C24 C25 O2 -158.2(2) . . . .
C19 S2 C26 C27 69.1(2) . . . .
S2 C26 C27 C28 173.9(2) . . . .
C26 C27 C28 O3 -142.5(3) . . . .
C26 C27 C28 O4 39.2(4) . . . .
