#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:27:45 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/81/4038129.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_4038129
loop_
_publ_author_name
'Górski, Krzysztof'
'Mech-Piskorz, Justyna'
'Leśniewska, Barbara'
'Pietraszkiewicz, Oksana'
'Pietraszkiewicz, Marek'
_publ_section_title
;
 Toward Soluble 5,10-Diheterotruxenes: Synthesis and Reactivity of
 5,10-Dioxatruxenes, 5,10-Dithiatruxenes, and 5,10-Diazatruxenes.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4672
_journal_page_last               4681
_journal_paper_doi               10.1021/acs.joc.9b03387
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C29 H22 S2'
_chemical_formula_sum            'C29 H22 S2'
_chemical_formula_weight         434.59
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90.0
_cell_angle_beta                 102.352(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.63396(9)
_cell_length_b                   24.8669(2)
_cell_length_c                   11.3736(1)
_cell_measurement_reflns_used    10853
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      70.5160
_cell_measurement_theta_min      3.9670
_cell_volume                     2109.10(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13621
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.529
_diffrn_reflns_theta_min         4.359
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0367
_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)+(0.0610P)²+1.2069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3964
_reflns_number_total             4049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03387_si_001.cif
_cod_data_source_block           jmp_ssc_2019
_cod_depositor_comments
'Adding full bibliography for 4038128--4038135.cif.'
_cod_original_cell_volume        2109.11(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4038129
_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_min   0.647
_shelx_estimated_absorpt_t_max   0.890
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
C1 C 0.34719(18) 0.44418(6) 0.19414(12) 0.0102(3) Uani 1 1 d . . . . .
C2 C 0.31904(18) 0.39372(6) 0.24186(13) 0.0102(3) Uani 1 1 d . . . . .
C3 C 0.19165(18) 0.35142(6) 0.19052(13) 0.0107(3) Uani 1 1 d . . . . .
C4 C 0.06397(19) 0.34850(6) 0.08284(13) 0.0140(3) Uani 1 1 d . . . . .
H4 H 0.048960 0.377375 0.026875 0.017 Uiso 1 1 calc R U . . .
C5 C -0.0413(2) 0.30226(6) 0.05901(14) 0.0162(3) Uani 1 1 d . . . . .
H5 H -0.129265 0.299754 -0.013823 0.019 Uiso 1 1 calc R U . . .
C6 C -0.0193(2) 0.25985(6) 0.14037(14) 0.0144(3) Uani 1 1 d . . . . .
H6 H -0.091917 0.228645 0.122643 0.017 Uiso 1 1 calc R U . . .
C7 C 0.10862(19) 0.26278(6) 0.24778(14) 0.0132(3) Uani 1 1 d . . . . .
H7 H 0.123775 0.233802 0.303468 0.016 Uiso 1 1 calc R U . . .
C8 C 0.21350(18) 0.30863(6) 0.27219(13) 0.0108(3) Uani 1 1 d . . . . .
C9 C 0.35736(18) 0.32103(5) 0.38333(12) 0.0099(3) Uani 1 1 d . . . . .
C10 C 0.41889(18) 0.37731(5) 0.35417(12) 0.0089(3) Uani 1 1 d . . . . .
C11 C 0.55210(18) 0.41171(5) 0.42093(12) 0.0093(3) Uani 1 1 d . . . . .
C12 C 0.67197(18) 0.40668(6) 0.53988(12) 0.0097(3) Uani 1 1 d . . . . .
C13 C 0.69614(19) 0.36538(6) 0.62655(13) 0.0113(3) Uani 1 1 d . . . . .
H13 H 0.626283 0.333530 0.611094 0.014 Uiso 1 1 calc R U . . .
C14 C 0.82078(19) 0.37067(6) 0.73424(13) 0.0133(3) Uani 1 1 d . . . . .
H14 H 0.836028 0.342090 0.790947 0.016 Uiso 1 1 calc R U . . .
C15 C 0.92425(19) 0.41713(6) 0.76101(13) 0.0140(3) Uani 1 1 d . . . . .
H15 H 1.008456 0.420118 0.835452 0.017 Uiso 1 1 calc R U . . .
C16 C 0.90360(19) 0.45874(6) 0.67872(13) 0.0135(3) Uani 1 1 d . . . . .
H16 H 0.972395 0.490727 0.695727 0.016 Uiso 1 1 calc R U . . .
C17 C 0.77965(18) 0.45273(6) 0.57025(13) 0.0101(3) Uani 1 1 d . . . . .
C18 C 0.57922(18) 0.46208(6) 0.36810(12) 0.0092(3) Uani 1 1 d . . . . .
C19 C 0.47868(18) 0.47907(5) 0.25560(13) 0.0102(3) Uani 1 1 d . . . . .
C20 C 0.48687(19) 0.52914(5) 0.19039(13) 0.0110(3) Uani 1 1 d . . . . .
C21 C 0.59894(19) 0.57392(6) 0.21998(14) 0.0136(3) Uani 1 1 d . . . . .
H21 H 0.686555 0.574578 0.293196 0.016 Uiso 1 1 calc R U . . .
C22 C 0.5811(2) 0.61738(6) 0.14153(14) 0.0164(3) Uani 1 1 d . . . . .
H22 H 0.656779 0.647816 0.161755 0.020 Uiso 1 1 calc R U . . .
C23 C 0.4534(2) 0.61696(6) 0.03336(14) 0.0172(3) Uani 1 1 d . . . . .
H23 H 0.443700 0.646993 -0.019264 0.021 Uiso 1 1 calc R U . . .
C24 C 0.3409(2) 0.57320(6) 0.00199(14) 0.0153(3) Uani 1 1 d . . . . .
H24 H 0.254162 0.572769 -0.071646 0.018 Uiso 1 1 calc R U . . .
C25 C 0.3582(2) 0.52978(6) 0.08126(14) 0.0124(3) Uani 1 1 d . . . . .
C26 C 0.50774(19) 0.27828(6) 0.39466(13) 0.0131(3) Uani 1 1 d . . . . .
H26A H 0.455(3) 0.2440(8) 0.4074(17) 0.017(5) Uiso 1 1 d . . . . .
H26B H 0.605(3) 0.2850(8) 0.4663(19) 0.025(5) Uiso 1 1 d . . . . .
C27 C 0.5954(2) 0.27540(7) 0.28616(15) 0.0212(3) Uani 1 1 d . . . . .
H27A H 0.503990 0.267314 0.213691 0.032 Uiso 1 1 calc R U . . .
H27B H 0.686638 0.247044 0.299051 0.032 Uiso 1 1 calc R U . . .
H27C H 0.651797 0.310013 0.276069 0.032 Uiso 1 1 calc R U . . .
C28 C 0.27008(19) 0.32087(6) 0.49495(13) 0.0138(3) Uani 1 1 d . . . . .
H28A H 0.240818 0.283324 0.512467 0.017 Uiso 1 1 calc R U . . .
H28B H 0.358669 0.334432 0.565327 0.017 Uiso 1 1 calc R U . . .
C29 C 0.0999(2) 0.35483(6) 0.47953(14) 0.0174(3) Uani 1 1 d . . . . .
H29A H 0.122856 0.390751 0.450729 0.026 Uiso 1 1 calc R U . . .
H29B H 0.064169 0.357928 0.557067 0.026 Uiso 1 1 calc R U . . .
H29C H 0.003357 0.337607 0.420905 0.026 Uiso 1 1 calc R U . . .
S1 S 0.22876(5) 0.47144(2) 0.05906(3) 0.01187(12) Uani 1 1 d . . . . .
S2 S 0.74224(4) 0.50134(2) 0.45838(3) 0.01134(12) 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 0.0181 0.0091 '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'
S S 0.3331 0.5567 '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
C19 C1 C2 121.05(13) . . ?
C19 C1 S1 112.41(11) . . ?
C2 C1 S1 126.54(11) . . ?
C10 C2 C1 121.01(13) . . ?
C10 C2 C3 109.83(12) . . ?
C1 C2 C3 129.16(13) . . ?
C4 C3 C8 120.35(13) . . ?
C4 C3 C2 131.80(13) . . ?
C8 C3 C2 107.85(12) . . ?
C3 C4 C5 118.60(14) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 120.88(14) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.45(13) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 119.01(13) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C3 120.72(13) . . ?
C7 C8 C9 128.13(13) . . ?
C3 C8 C9 111.14(12) . . ?
C8 C9 C10 101.86(11) . . ?
C8 C9 C26 108.72(11) . . ?
C10 C9 C26 112.83(11) . . ?
C8 C9 C28 108.62(11) . . ?
C10 C9 C28 112.53(11) . . ?
C26 C9 C28 111.69(11) . . ?
C2 C10 C11 120.03(13) . . ?
C2 C10 C9 109.31(12) . . ?
C11 C10 C9 130.67(12) . . ?
C10 C11 C18 117.20(12) . . ?
C10 C11 C12 132.56(13) . . ?
C18 C11 C12 110.23(12) . . ?
C13 C12 C17 116.04(13) . . ?
C13 C12 C11 132.07(13) . . ?
C17 C12 C11 111.89(12) . . ?
C14 C13 C12 120.76(13) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.36(13) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 119.66(13) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 118.50(14) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C12 123.67(13) . . ?
C16 C17 S2 123.31(11) . . ?
C12 C17 S2 113.02(11) . . ?
C19 C18 C11 123.16(13) . . ?
C19 C18 S2 123.46(11) . . ?
C11 C18 S2 113.34(10) . . ?
C1 C19 C18 117.53(13) . . ?
C1 C19 C20 112.38(13) . . ?
C18 C19 C20 130.09(13) . . ?
C21 C20 C25 118.54(13) . . ?
C21 C20 C19 130.35(14) . . ?
C25 C20 C19 111.11(12) . . ?
C22 C21 C20 119.54(14) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.92(14) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.69(14) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 118.30(14) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C20 122.00(14) . . ?
C24 C25 S1 125.35(12) . . ?
C20 C25 S1 112.65(11) . . ?
C27 C26 C9 114.21(12) . . ?
C27 C26 H26A 110.5(11) . . ?
C9 C26 H26A 106.9(11) . . ?
C27 C26 H26B 106.9(12) . . ?
C9 C26 H26B 111.4(12) . . ?
H26A C26 H26B 106.8(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C9 114.03(12) . . ?
C29 C28 H28A 108.7 . . ?
C9 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C9 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 S1 C1 91.43(7) . . ?
C17 S2 C18 91.53(7) . . ?
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
C1 C19 1.396(2) . ?
C1 C2 1.402(2) . ?
C1 S1 1.7442(14) . ?
C2 C10 1.4007(19) . ?
C2 C3 1.4663(19) . ?
C3 C4 1.394(2) . ?
C3 C8 1.399(2) . ?
C4 C5 1.396(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.5180(19) . ?
C9 C10 1.5349(18) . ?
C9 C26 1.5496(19) . ?
C9 C28 1.5546(19) . ?
C10 C11 1.4183(19) . ?
C11 C18 1.4235(19) . ?
C11 C12 1.4674(19) . ?
C12 C13 1.408(2) . ?
C12 C17 1.409(2) . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(2) . ?
C16 H16 0.9500 . ?
C17 S2 1.7337(14) . ?
C18 C19 1.409(2) . ?
C18 S2 1.7346(14) . ?
C19 C20 1.4575(19) . ?
C20 C21 1.401(2) . ?
C20 C25 1.409(2) . ?
C21 C22 1.389(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(2) . ?
C24 H24 0.9500 . ?
C25 S1 1.7428(15) . ?
C26 C27 1.526(2) . ?
C26 H26A 0.97(2) . ?
C26 H26B 0.99(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.528(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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
C19 C1 C2 C10 1.7(2) . . . . ?
S1 C1 C2 C10 -177.36(10) . . . . ?
C19 C1 C2 C3 -178.63(13) . . . . ?
S1 C1 C2 C3 2.4(2) . . . . ?
C10 C2 C3 C4 179.55(15) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C10 C2 C3 C8 0.03(16) . . . . ?
C1 C2 C3 C8 -179.71(14) . . . . ?
C8 C3 C4 C5 0.3(2) . . . . ?
C2 C3 C4 C5 -179.17(14) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C4 C5 C6 C7 0.1(2) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
C6 C7 C8 C3 0.0(2) . . . . ?
C6 C7 C8 C9 178.78(13) . . . . ?
C4 C3 C8 C7 -0.2(2) . . . . ?
C2 C3 C8 C7 179.41(12) . . . . ?
C4 C3 C8 C9 -179.13(12) . . . . ?
C2 C3 C8 C9 0.46(16) . . . . ?
C7 C8 C9 C10 -179.57(13) . . . . ?
C3 C8 C9 C10 -0.72(15) . . . . ?
C7 C8 C9 C26 61.10(18) . . . . ?
C3 C8 C9 C26 -120.05(13) . . . . ?
C7 C8 C9 C28 -60.62(18) . . . . ?
C3 C8 C9 C28 118.23(13) . . . . ?
C1 C2 C10 C11 -0.6(2) . . . . ?
C3 C2 C10 C11 179.60(12) . . . . ?
C1 C2 C10 C9 179.27(12) . . . . ?
C3 C2 C10 C9 -0.50(15) . . . . ?
C8 C9 C10 C2 0.72(14) . . . . ?
C26 C9 C10 C2 117.10(13) . . . . ?
C28 C9 C10 C2 -115.40(13) . . . . ?
C8 C9 C10 C11 -179.39(13) . . . . ?
C26 C9 C10 C11 -63.02(19) . . . . ?
C28 C9 C10 C11 64.48(18) . . . . ?
C2 C10 C11 C18 -0.75(19) . . . . ?
C9 C10 C11 C18 179.38(13) . . . . ?
C2 C10 C11 C12 177.89(13) . . . . ?
C9 C10 C11 C12 -2.0(2) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C18 C11 C12 C13 179.88(14) . . . . ?
C10 C11 C12 C17 -178.18(14) . . . . ?
C18 C11 C12 C17 0.52(16) . . . . ?
C17 C12 C13 C14 -0.5(2) . . . . ?
C11 C12 C13 C14 -179.88(13) . . . . ?
C12 C13 C14 C15 0.9(2) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C15 C16 C17 C12 0.7(2) . . . . ?
C15 C16 C17 S2 -179.18(11) . . . . ?
C13 C12 C17 C16 -0.3(2) . . . . ?
C11 C12 C17 C16 179.21(12) . . . . ?
C13 C12 C17 S2 179.67(10) . . . . ?
C11 C12 C17 S2 -0.86(15) . . . . ?
C10 C11 C18 C19 1.20(19) . . . . ?
C12 C11 C18 C19 -177.73(12) . . . . ?
C10 C11 C18 S2 178.96(10) . . . . ?
C12 C11 C18 S2 0.03(14) . . . . ?
C2 C1 C19 C18 -1.2(2) . . . . ?
S1 C1 C19 C18 177.95(10) . . . . ?
C2 C1 C19 C20 179.64(12) . . . . ?
S1 C1 C19 C20 -1.22(15) . . . . ?
C11 C18 C19 C1 -0.2(2) . . . . ?
S2 C18 C19 C1 -177.78(10) . . . . ?
C11 C18 C19 C20 178.75(13) . . . . ?
S2 C18 C19 C20 1.2(2) . . . . ?
C1 C19 C20 C21 -179.58(14) . . . . ?
C18 C19 C20 C21 1.4(2) . . . . ?
C1 C19 C20 C25 0.36(17) . . . . ?
C18 C19 C20 C25 -178.67(13) . . . . ?
C25 C20 C21 C22 -0.2(2) . . . . ?
C19 C20 C21 C22 179.69(14) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C23 C24 C25 C20 -0.7(2) . . . . ?
C23 C24 C25 S1 179.45(11) . . . . ?
C21 C20 C25 C24 0.7(2) . . . . ?
C19 C20 C25 C24 -179.22(13) . . . . ?
C21 C20 C25 S1 -179.39(10) . . . . ?
C19 C20 C25 S1 0.65(15) . . . . ?
C8 C9 C26 C27 58.59(16) . . . . ?
C10 C9 C26 C27 -53.62(16) . . . . ?
C28 C9 C26 C27 178.43(12) . . . . ?
C8 C9 C28 C29 -49.75(16) . . . . ?
C10 C9 C28 C29 62.25(16) . . . . ?
C26 C9 C28 C29 -169.65(12) . . . . ?
C24 C25 S1 C1 178.73(13) . . . . ?
C20 C25 S1 C1 -1.14(11) . . . . ?
C19 C1 S1 C25 1.35(11) . . . . ?
C2 C1 S1 C25 -179.56(13) . . . . ?
C16 C17 S2 C18 -179.32(12) . . . . ?
C12 C17 S2 C18 0.75(11) . . . . ?
C19 C18 S2 C17 177.32(12) . . . . ?
C11 C18 S2 C17 -0.44(11) . . . . ?
