#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:21:18 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298016 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134071.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_7134071
loop_
_publ_author_name
'López-Aguilar, Marcos'
'Ríos-Lombardía, Nicolás'
'Gallegos, Miguel'
'Barrena-Espés, Daniel'
'García-Álvarez, Joaquín'
'Concellón, Carmen'
'Del Amo, Vicente'
_publ_section_title
;
 Organocatalytic CS₂ insertion into epoxides in neat
 conditions: a straightforward approach for the efficient synthesis of Di-
 and tri-thiocarbonates.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3488
_journal_page_last               3491
_journal_paper_doi               10.1039/d4cc05154h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C14 H20 O2 S6'
_chemical_formula_weight         412.66
_chemical_name_systematic
trans,cis-4-Hydroxyhexahydrobenzo[d][1,3]dithiolane-2-thione
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2024-09-25 deposited with the CCDC.	2024-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.921(6)
_cell_angle_beta                 97.793(5)
_cell_angle_gamma                98.661(5)
_cell_formula_units_Z            2
_cell_length_a                   7.5479(4)
_cell_length_b                   11.0961(8)
_cell_length_c                   12.0292(8)
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      69.3230
_cell_measurement_theta_min      3.8140
_cell_volume                     951.11(11)
_computing_cell_refinement
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics
'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2024)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-2019 (Giacovazzo, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10237
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.523
_diffrn_reflns_theta_min         3.848
_exptl_absorpt_coefficient_mu    6.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.135
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0531
_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)+(0.0831P)²+0.2538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2668
_reflns_number_total             3533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05154h3.cif
_cod_data_source_block           2f
_cod_depositor_comments
'Adding full bibliography for 7134071--7134073.cif.'
_cod_original_cell_volume        951.10(11)
_cod_database_code               7134071
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 -0.0040(5) 0.7970(3) 1.4440(3) 0.0794(9) Uani 1 1 d . . . . .
C2 C -0.3146(4) 0.8433(3) 1.3493(3) 0.0747(8) Uani 1 1 d . . . . .
H2A H -0.3049 0.9283 1.4004 0.090 Uiso 1 1 calc R U . . .
C3 C -0.5091(5) 0.8001(5) 1.2858(4) 0.0922(11) Uani 1 1 d . . . . .
H3A H -0.5242 0.7155 1.2348 0.111 Uiso 1 1 calc R U . . .
H3B H -0.5903 0.7974 1.3414 0.111 Uiso 1 1 calc R U . . .
C4 C -0.5566(5) 0.8896(5) 1.2151(4) 0.1051(13) Uani 1 1 d . . . . .
H4A H -0.6766 0.8555 1.1677 0.126 Uiso 1 1 calc R U . . .
H4B H -0.5618 0.9700 1.2675 0.126 Uiso 1 1 calc R U . . .
C5 C -0.4226(5) 0.9114(5) 1.1377(4) 0.0934(11) Uani 1 1 d . . . . .
H5A H -0.4506 0.9785 1.1034 0.112 Uiso 1 1 calc R U . . .
H5B H -0.4373 0.8352 1.0747 0.112 Uiso 1 1 calc R U . . .
C6 C -0.2255(5) 0.9465(4) 1.1988(3) 0.0825(9) Uani 1 1 d . . . . .
H6 H -0.2065 1.0304 1.2535 0.099 Uiso 1 1 calc R U . . .
C7 C -0.1855(4) 0.8533(3) 1.2667(3) 0.0711(7) Uani 1 1 d . . . . .
H7 H -0.2043 0.7702 1.2106 0.085 Uiso 1 1 calc R U . . .
C8 C 0.1310(5) 0.5761(4) 0.8838(3) 0.0809(9) Uani 1 1 d . . . . .
C9 C -0.120(3) 0.6976(18) 0.827(2) 0.074(6) Uani 0.536(8) 1 d D U P A 1
H9 H -0.0589 0.7330 0.7715 0.089 Uiso 0.536(8) 1 calc R U P A 1
C10 C -0.2783(9) 0.7622(6) 0.8442(7) 0.0666(16) Uani 0.536(8) 1 d D U P A 1
H10 H -0.3430 0.7262 0.8975 0.080 Uiso 0.536(8) 1 calc R U P A 1
C11 C -0.412(3) 0.7399(17) 0.7318(18) 0.077(4) Uani 0.536(8) 1 d D U P A 1
H11A H -0.5194 0.7734 0.7499 0.092 Uiso 0.536(8) 1 calc R U P A 1
H11B H -0.3570 0.7866 0.6827 0.092 Uiso 0.536(8) 1 calc R U P A 1
C12 C -0.470(2) 0.6028(13) 0.6649(13) 0.098(7) Uani 0.536(8) 1 d D U P A 1
H12A H -0.5514 0.5606 0.7055 0.118 Uiso 0.536(8) 1 calc R U P A 1
H12B H -0.5383 0.5979 0.5890 0.118 Uiso 0.536(8) 1 calc R U P A 1
C13 C -0.3158(13) 0.5330(7) 0.6480(7) 0.082(2) Uani 0.536(8) 1 d D U P A 1
H13A H -0.2474 0.5611 0.5932 0.099 Uiso 0.536(8) 1 calc R U P A 1
H13B H -0.3619 0.4428 0.6184 0.099 Uiso 0.536(8) 1 calc R U P A 1
C14 C -0.197(2) 0.5622(19) 0.7657(14) 0.073(4) Uani 0.536(8) 1 d D U P A 1
H14 H -0.2709 0.5286 0.8163 0.087 Uiso 0.536(8) 1 calc R U P A 1
O2 O -0.214(2) 0.8923(11) 0.8985(11) 0.070(3) Uani 0.536(8) 1 d D . P A 1
H2 H -0.1028 0.9076 0.9095 0.105 Uiso 0.536(8) 1 calc R U P A 1
S4 S 0.0492(4) 0.7106(2) 0.9455(3) 0.0814(11) Uani 0.536(8) 1 d . U P A 1
S6 S 0.0025(7) 0.4788(4) 0.7594(4) 0.0944(11) Uani 0.536(8) 1 d . U P A 1
C9A C -0.147(4) 0.685(2) 0.827(2) 0.063(5) Uani 0.464(8) 1 d D U P A 2
H9A H -0.2069 0.6700 0.8904 0.075 Uiso 0.464(8) 1 calc R U P A 2
C10A C -0.2288(10) 0.7876(6) 0.7896(7) 0.0634(18) Uani 0.464(8) 1 d D U P A 2
H10A H -0.1786 0.8003 0.7214 0.076 Uiso 0.464(8) 1 calc R U P A 2
C11A C -0.431(3) 0.738(2) 0.749(2) 0.085(7) Uani 0.464(8) 1 d D U P A 2
H11C H -0.4868 0.7344 0.8171 0.102 Uiso 0.464(8) 1 calc R U P A 2
H11D H -0.4835 0.7971 0.7137 0.102 Uiso 0.464(8) 1 calc R U P A 2
C12A C -0.480(2) 0.6088(17) 0.6642(14) 0.083(6) Uani 0.464(8) 1 d D U P A 2
H12C H -0.4509 0.6158 0.5895 0.099 Uiso 0.464(8) 1 calc R U P A 2
H12D H -0.6099 0.5782 0.6534 0.099 Uiso 0.464(8) 1 calc R U P A 2
C13A C -0.3800(12) 0.5141(8) 0.7038(9) 0.079(2) Uani 0.464(8) 1 d D U P A 2
H13C H -0.4041 0.4370 0.6410 0.095 Uiso 0.464(8) 1 calc R U P A 2
H13D H -0.4293 0.4937 0.7689 0.095 Uiso 0.464(8) 1 calc R U P A 2
C14A C -0.175(2) 0.558(2) 0.7407(18) 0.071(5) Uani 0.464(8) 1 d D U P A 2
H14A H -0.1259 0.5705 0.6720 0.085 Uiso 0.464(8) 1 calc R U P A 2
S4A S 0.0986(4) 0.7322(2) 0.8902(4) 0.0776(10) Uani 0.464(8) 1 d . U P A 2
S6A S -0.0502(6) 0.4617(4) 0.7987(5) 0.0887(10) Uani 0.464(8) 1 d . U P A 2
O2A O -0.200(3) 0.9082(14) 0.8710(13) 0.078(4) Uani 0.464(8) 1 d D . P A 2
H2A1 H -0.1383 0.9068 0.9320 0.117 Uiso 0.464(8) 1 calc R U P A 2
O1 O -0.1041(4) 0.9511(3) 1.1194(3) 0.1047(9) Uani 1 1 d . . . . .
H1 H -0.1257 1.0027 1.0832 0.157 Uiso 1 1 calc R U . . .
S1 S -0.23373(13) 0.74669(11) 1.43871(9) 0.0916(3) Uani 1 1 d . . . . .
S2 S 0.15370(16) 0.76053(12) 1.53104(9) 0.1047(4) Uani 1 1 d . . . . .
S3 S 0.04382(11) 0.88454(9) 1.34787(8) 0.0813(3) Uani 1 1 d . . . . .
S5 S 0.31694(15) 0.54281(13) 0.94740(11) 0.1096(4) 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'
O O 0.0492 0.0322 '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
S2 C1 S3 123.3(2) . . ?
S2 C1 S1 122.4(2) . . ?
S3 C1 S1 114.24(19) . . ?
C7 C2 C3 111.3(3) . . ?
C7 C2 S1 107.1(2) . . ?
C3 C2 S1 116.0(3) . . ?
C7 C2 H2A 107.4 . . ?
C3 C2 H2A 107.4 . . ?
S1 C2 H2A 107.4 . . ?
C4 C3 C2 109.9(3) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 C3 112.8(3) . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 114.3(3) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
O1 C6 C7 110.0(3) . . ?
O1 C6 C5 111.8(3) . . ?
C7 C6 C5 109.8(3) . . ?
O1 C6 H6 108.4 . . ?
C7 C6 H6 108.4 . . ?
C5 C6 H6 108.4 . . ?
C2 C7 C6 111.5(3) . . ?
C2 C7 S3 108.0(2) . . ?
C6 C7 S3 115.2(3) . . ?
C2 C7 H7 107.2 . . ?
C6 C7 H7 107.2 . . ?
S3 C7 H7 107.2 . . ?
S5 C8 S6 122.3(2) . . ?
S5 C8 S6A 123.3(3) . . ?
S5 C8 S4 121.4(2) . . ?
S6 C8 S4 116.3(2) . . ?
S5 C8 S4A 123.6(2) . . ?
S6A C8 S4A 113.1(2) . . ?
C14 C9 C10 106.7(17) . . ?
C14 C9 S4 110.8(12) . . ?
C10 C9 S4 119.6(14) . . ?
C14 C9 H9 106.3 . . ?
C10 C9 H9 106.3 . . ?
S4 C9 H9 106.3 . . ?
O2 C10 C9 109.6(12) . . ?
O2 C10 C11 112.1(10) . . ?
C9 C10 C11 112.4(13) . . ?
O2 C10 H10 107.5 . . ?
C9 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C11 C10 113.9(14) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 114.5(12) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 106.4(11) . . ?
C12 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.6 . . ?
C9 C14 C13 117.8(17) . . ?
C9 C14 S6 106.2(11) . . ?
C13 C14 S6 111.5(11) . . ?
C9 C14 H14 106.9 . . ?
C13 C14 H14 106.9 . . ?
S6 C14 H14 106.9 . . ?
C10 O2 H2 109.5 . . ?
C8 S4 C9 96.3(5) . . ?
C8 S6 C14 95.3(5) . . ?
C10A C9A C14A 118.6(18) . . ?
C10A C9A S4A 114.3(16) . . ?
C14A C9A S4A 107.5(13) . . ?
C10A C9A H9A 105.0 . . ?
C14A C9A H9A 105.0 . . ?
S4A C9A H9A 105.0 . . ?
O2A C10A C9A 118.2(12) . . ?
O2A C10A C11A 109.3(14) . . ?
C9A C10A C11A 107.6(16) . . ?
O2A C10A H10A 107.1 . . ?
C9A C10A H10A 107.1 . . ?
C11A C10A H10A 107.1 . . ?
C12A C11A C10A 114.5(18) . . ?
C12A C11A H11C 108.6 . . ?
C10A C11A H11C 108.6 . . ?
C12A C11A H11D 108.6 . . ?
C10A C11A H11D 108.6 . . ?
H11C C11A H11D 107.6 . . ?
C11A C12A C13A 112.7(15) . . ?
C11A C12A H12C 109.1 . . ?
C13A C12A H12C 109.1 . . ?
C11A C12A H12D 109.1 . . ?
C13A C12A H12D 109.1 . . ?
H12C C12A H12D 107.8 . . ?
C12A C13A C14A 115.0(14) . . ?
C12A C13A H13C 108.5 . . ?
C14A C13A H13C 108.5 . . ?
C12A C13A H13D 108.5 . . ?
C14A C13A H13D 108.5 . . ?
H13C C13A H13D 107.5 . . ?
C9A C14A C13A 105.8(18) . . ?
C9A C14A S6A 109.8(13) . . ?
C13A C14A S6A 118.6(15) . . ?
C9A C14A H14A 107.4 . . ?
C13A C14A H14A 107.4 . . ?
S6A C14A H14A 107.4 . . ?
C8 S4A C9A 94.9(6) . . ?
C14A S6A C8 99.2(6) . . ?
C10A O2A H2A1 109.5 . . ?
C6 O1 H1 109.5 . . ?
C1 S1 C2 96.83(17) . . ?
C1 S3 C7 96.44(16) . . ?
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 S2 1.640(3) . ?
C1 S3 1.720(4) . ?
C1 S1 1.727(4) . ?
C2 C7 1.495(5) . ?
C2 C3 1.509(5) . ?
C2 S1 1.803(3) . ?
C2 H2A 0.9800 . ?
C3 C4 1.506(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.497(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.516(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O1 1.414(4) . ?
C6 C7 1.503(5) . ?
C6 H6 0.9800 . ?
C7 S3 1.808(3) . ?
C7 H7 0.9800 . ?
C8 S5 1.641(3) . ?
C8 S6 1.691(5) . ?
C8 S6A 1.733(6) . ?
C8 S4 1.740(4) . ?
C8 S4A 1.770(4) . ?
C9 C14 1.492(16) . ?
C9 C10 1.498(16) . ?
C9 S4 1.74(2) . ?
C9 H9 0.9800 . ?
C10 O2 1.412(12) . ?
C10 C11 1.517(16) . ?
C10 H10 0.9800 . ?
C11 C12 1.506(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.503(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.504(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 S6 1.881(19) . ?
C14 H14 0.9800 . ?
O2 H2 0.8200 . ?
C9A C10A 1.500(15) . ?
C9A C14A 1.503(16) . ?
C9A S4A 1.85(3) . ?
C9A H9A 0.9800 . ?
C10A O2A 1.422(15) . ?
C10A C11A 1.514(17) . ?
C10A H10A 0.9800 . ?
C11A C12A 1.506(16) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C12A C13A 1.511(14) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C13A C14A 1.522(16) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C14A S6A 1.73(3) . ?
C14A H14A 0.9800 . ?
O2A H2A1 0.8200 . ?
O1 H1 0.8200 . ?
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
C7 C2 C3 C4 -57.2(4) . . . . ?
S1 C2 C3 C4 -180.0(3) . . . . ?
C2 C3 C4 C5 52.1(6) . . . . ?
C3 C4 C5 C6 -50.3(6) . . . . ?
C4 C5 C6 O1 172.9(4) . . . . ?
C4 C5 C6 C7 50.6(5) . . . . ?
C3 C2 C7 C6 60.0(4) . . . . ?
S1 C2 C7 C6 -172.2(3) . . . . ?
C3 C2 C7 S3 -172.4(3) . . . . ?
S1 C2 C7 S3 -44.6(3) . . . . ?
O1 C6 C7 C2 -178.4(3) . . . . ?
C5 C6 C7 C2 -55.0(4) . . . . ?
O1 C6 C7 S3 58.0(4) . . . . ?
C5 C6 C7 S3 -178.5(3) . . . . ?
C14 C9 C10 O2 -178.2(14) . . . . ?
S4 C9 C10 O2 55(2) . . . . ?
C14 C9 C10 C11 -53(2) . . . . ?
S4 C9 C10 C11 -179.5(15) . . . . ?
O2 C10 C11 C12 174.4(15) . . . . ?
C9 C10 C11 C12 50(2) . . . . ?
C10 C11 C12 C13 -49(2) . . . . ?
C11 C12 C13 C14 49(2) . . . . ?
C10 C9 C14 C13 60(2) . . . . ?
S4 C9 C14 C13 -167.8(13) . . . . ?
C10 C9 C14 S6 -173.8(12) . . . . ?
S4 C9 C14 S6 -42.0(18) . . . . ?
C12 C13 C14 C9 -58(2) . . . . ?
C12 C13 C14 S6 179.1(11) . . . . ?
S5 C8 S4 C9 171.7(9) . . . . ?
S6 C8 S4 C9 -11.5(9) . . . . ?
S6A C8 S4 C9 -35.7(9) . . . . ?
S4A C8 S4 C9 68.1(9) . . . . ?
C14 C9 S4 C8 33.6(16) . . . . ?
C10 C9 S4 C8 158.4(15) . . . . ?
S5 C8 S6 C14 168.1(7) . . . . ?
S6A C8 S6 C14 67.9(8) . . . . ?
S4 C8 S6 C14 -8.7(7) . . . . ?
S4A C8 S6 C14 -38.5(7) . . . . ?
C9 C14 S6 C8 29.9(15) . . . . ?
C13 C14 S6 C8 159.5(12) . . . . ?
C14A C9A C10A O2A -179.5(18) . . . . ?
S4A C9A C10A O2A -51(2) . . . . ?
C14A C9A C10A C11A 56(3) . . . . ?
S4A C9A C10A C11A -175.3(15) . . . . ?
O2A C10A C11A C12A -178.9(17) . . . . ?
C9A C10A C11A C12A -49(2) . . . . ?
C10A C11A C12A C13A 49(3) . . . . ?
C11A C12A C13A C14A -51(2) . . . . ?
C10A C9A C14A C13A -56(3) . . . . ?
S4A C9A C14A C13A 171.9(14) . . . . ?
C10A C9A C14A S6A 174.4(17) . . . . ?
S4A C9A C14A S6A 42.8(19) . . . . ?
C12A C13A C14A C9A 51(2) . . . . ?
C12A C13A C14A S6A 174.8(11) . . . . ?
S5 C8 S4A C9A -169.4(8) . . . . ?
S6 C8 S4A C9A 37.6(8) . . . . ?
S6A C8 S4A C9A 13.0(8) . . . . ?
S4 C8 S4A C9A -74.4(8) . . . . ?
C10A C9A S4A C8 -167.1(13) . . . . ?
C14A C9A S4A C8 -33.1(16) . . . . ?
C9A C14A S6A C8 -31.4(17) . . . . ?
C13A C14A S6A C8 -153.1(12) . . . . ?
S5 C8 S6A C14A -170.0(8) . . . . ?
S6 C8 S6A C14A -74.8(9) . . . . ?
S4 C8 S6A C14A 38.0(8) . . . . ?
S4A C8 S6A C14A 7.6(8) . . . . ?
S2 C1 S1 C2 170.3(2) . . . . ?
S3 C1 S1 C2 -11.4(2) . . . . ?
C7 C2 S1 C1 34.3(3) . . . . ?
C3 C2 S1 C1 159.2(3) . . . . ?
S2 C1 S3 C7 168.0(2) . . . . ?
S1 C1 S3 C7 -10.3(2) . . . . ?
C2 C7 S3 C1 34.0(3) . . . . ?
C6 C7 S3 C1 159.3(3) . . . . ?
