#------------------------------------------------------------------------------
#$Date: 2021-09-30 01:45:03 +0300 (Thu, 30 Sep 2021) $
#$Revision: 269375 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243630.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_7243630
loop_
_publ_author_name
'Le , Anh T.'
'Tran, Thanh Van Thi'
'Le, Duan T.'
'Gomila, Rosa Maria'
'Frontera, Antonio'
'Zubkov, Fedor Ivanovich'
_publ_section_title
;
 Synthesis, X-ray characterization and theoretical study of all-cis
 1,4:2,3:5,8:6,7-tetraepoxynaphthalenes: on the importance of
 through-space α-effect
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01040A
_journal_year                    2021
_chemical_formula_moiety         'C16 H16 O10 S'
_chemical_formula_sum            'C16 H16 O10 S'
_chemical_formula_weight         400.35
_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
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-07-09 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.38(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4936(17)
_cell_length_b                   16.170(3)
_cell_length_c                   11.847(2)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      3.5
_cell_volume                     1534.9(6)
_computing_cell_refinement       iMosflm
_computing_data_collection       Automar
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96990
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22661
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.567
_diffrn_reflns_theta_min         3.439
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0157(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0670
_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)+(0.08P)²+4P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2173
_reflns_number_total             3032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01040a2.cif
_cod_data_source_block           XB44
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243630
_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   0.821
_shelx_estimated_absorpt_t_max   0.875
_shelxl_version_number           2014/6
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
O1 O 0.2450(3) 0.38177(12) 0.60909(16) 0.0244(5) Uani 1 1 d . . . . .
O2 O 0.2629(3) 0.26347(12) 0.74442(16) 0.0275(5) Uani 1 1 d . . . . .
O3 O 0.5994(3) 0.58870(13) 0.89892(16) 0.0302(5) Uani 1 1 d . . . . .
O4 O 0.5137(2) 0.50686(11) 0.71253(14) 0.0188(4) Uani 1 1 d . . . . .
O5 O 0.5644(2) 0.40591(11) 0.55733(14) 0.0184(4) Uani 1 1 d . . . . .
O6 O 0.7285(3) 0.31430(13) 0.47398(17) 0.0324(6) Uani 1 1 d . . . . .
O7 O 1.0694(3) 0.46090(12) 0.82174(16) 0.0272(5) Uani 1 1 d . . . . .
O8 O 0.9934(2) 0.56778(12) 0.69368(16) 0.0240(5) Uani 1 1 d . . . . .
O9 O 0.8690(3) 0.37310(13) 0.97235(15) 0.0290(5) Uani 1 1 d . . . . .
O10 O 0.9363(2) 0.30096(11) 0.83394(15) 0.0214(5) Uani 1 1 d . . . . .
C1 C 0.5086(4) 0.28473(16) 0.6618(2) 0.0232(7) Uani 1 1 d . . . . .
H1A H 0.5660 0.2429 0.7225 0.028 Uiso 1 1 calc R U . . .
H1B H 0.4588 0.2555 0.5847 0.028 Uiso 1 1 calc R U . . .
S2 S 0.34451(9) 0.32955(4) 0.70371(5) 0.02218(17) Uani 1 1 d . . . . .
C3 C 0.4549(4) 0.39257(17) 0.8293(2) 0.0228(7) Uani 1 1 d . . . . .
H3A H 0.3734 0.4273 0.8512 0.027 Uiso 1 1 calc R U . . .
H3B H 0.5104 0.3562 0.8982 0.027 Uiso 1 1 calc R U . . .
C3A C 0.5860(4) 0.44877(16) 0.8069(2) 0.0195(6) Uani 1 1 d . . . . .
C4 C 0.6775(4) 0.50751(16) 0.9103(2) 0.0220(7) Uani 1 1 d . . . . .
H4 H 0.7501 0.4859 0.9895 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7328(4) 0.57462(17) 0.8497(2) 0.0211(7) Uani 1 1 d . . . . .
H5 H 0.8450 0.6009 0.8852 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6650(4) 0.55016(16) 0.7184(2) 0.0201(6) Uani 1 1 d . . . . .
H6 H 0.6489 0.5972 0.6610 0.024 Uiso 1 1 calc R U . . .
C6A C 0.7780(4) 0.47835(16) 0.6995(2) 0.0181(6) Uani 1 1 d . . . . .
C7 C 0.7147(3) 0.45013(16) 0.5645(2) 0.0191(6) Uani 1 1 d . . . . .
H7 H 0.6986 0.4962 0.5055 0.023 Uiso 1 1 calc R U . . .
C8 C 0.8279(4) 0.38048(17) 0.5499(2) 0.0212(7) Uani 1 1 d . . . . .
H8 H 0.9475 0.3901 0.5582 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7748(4) 0.30931(17) 0.6036(2) 0.0209(6) Uani 1 1 d . . . . .
H9 H 0.8565 0.2673 0.6511 0.025 Uiso 1 1 calc R U . . .
C9A C 0.6377(4) 0.34558(15) 0.6487(2) 0.0193(6) Uani 1 1 d . . . . .
C9B C 0.7203(3) 0.40321(16) 0.7625(2) 0.0189(6) Uani 1 1 d . . . . .
C10 C 0.9615(4) 0.49964(16) 0.7460(2) 0.0193(6) Uani 1 1 d . . . . .
C11 C 1.1683(4) 0.59359(18) 0.7350(2) 0.0250(7) Uani 1 1 d . . . . .
H11A H 1.1787 0.6468 0.6983 0.037 Uiso 1 1 calc R U . . .
H11B H 1.2357 0.5519 0.7120 0.037 Uiso 1 1 calc R U . . .
H11C H 1.2077 0.5994 0.8222 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8510(4) 0.35955(16) 0.8684(2) 0.0200(6) Uani 1 1 d . . . . .
C13 C 1.0727(4) 0.26410(18) 0.9283(2) 0.0237(7) Uani 1 1 d . . . . .
H13A H 1.1105 0.2141 0.8981 0.036 Uiso 1 1 calc R U . . .
H13B H 1.0350 0.2496 0.9955 0.036 Uiso 1 1 calc R U . . .
H13C H 1.1651 0.3036 0.9553 0.036 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 0.0070 0.0030 '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 0.0210 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1970 0.2290 '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
C5 O3 C4 60.30(18) . . ?
C3A O4 C6 97.80(19) . . ?
C9A O5 C7 97.95(19) . . ?
C9 O6 C8 59.72(17) . . ?
C10 O8 C11 114.9(2) . . ?
C12 O10 C13 115.64(19) . . ?
C9A C1 S2 115.02(19) . . ?
C9A C1 H1A 108.5 . . ?
S2 C1 H1A 108.5 . . ?
C9A C1 H1B 108.5 . . ?
S2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
O1 S2 O2 118.31(13) . . ?
O1 S2 C1 109.52(13) . . ?
O2 S2 C1 107.42(13) . . ?
O1 S2 C3 108.95(12) . . ?
O2 S2 C3 108.75(12) . . ?
C1 S2 C3 102.77(14) . . ?
C3A C3 S2 113.92(19) . . ?
C3A C3 H3A 108.8 . . ?
S2 C3 H3A 108.8 . . ?
C3A C3 H3B 108.8 . . ?
S2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O4 C3A C3 112.1(2) . . ?
O4 C3A C4 100.87(19) . . ?
C3 C3A C4 115.7(2) . . ?
O4 C3A C9B 102.4(2) . . ?
C3 C3A C9B 115.3(2) . . ?
C4 C3A C9B 108.8(2) . . ?
O3 C4 C5 59.77(18) . . ?
O3 C4 C3A 112.8(2) . . ?
C5 C4 C3A 103.1(2) . . ?
O3 C4 H4 121.5 . . ?
C5 C4 H4 121.5 . . ?
C3A C4 H4 121.5 . . ?
O3 C5 C4 59.93(18) . . ?
O3 C5 C6 111.7(2) . . ?
C4 C5 C6 103.6(2) . . ?
O3 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
O4 C6 C5 101.8(2) . . ?
O4 C6 C6A 102.2(2) . . ?
C5 C6 C6A 107.2(2) . . ?
O4 C6 H6 114.7 . . ?
C5 C6 H6 114.7 . . ?
C6A C6 H6 114.7 . . ?
C10 C6A C6 112.7(2) . . ?
C10 C6A C7 113.5(2) . . ?
C6 C6A C7 109.9(2) . . ?
C10 C6A C9B 116.5(2) . . ?
C6 C6A C9B 101.6(2) . . ?
C7 C6A C9B 101.58(19) . . ?
O5 C7 C8 101.9(2) . . ?
O5 C7 C6A 101.6(2) . . ?
C8 C7 C6A 108.2(2) . . ?
O5 C7 H7 114.6 . . ?
C8 C7 H7 114.6 . . ?
C6A C7 H7 114.6 . . ?
C9 C8 O6 59.64(16) . . ?
C9 C8 C7 103.6(2) . . ?
O6 C8 C7 110.5(2) . . ?
C9 C8 H8 122.1 . . ?
O6 C8 H8 122.1 . . ?
C7 C8 H8 122.1 . . ?
O6 C9 C8 60.65(16) . . ?
O6 C9 C9A 111.9(2) . . ?
C8 C9 C9A 103.2(2) . . ?
O6 C9 H9 121.6 . . ?
C8 C9 H9 121.6 . . ?
C9A C9 H9 121.6 . . ?
O5 C9A C1 111.7(2) . . ?
O5 C9A C9 100.6(2) . . ?
C1 C9A C9 116.1(2) . . ?
O5 C9A C9B 101.48(18) . . ?
C1 C9A C9B 115.0(2) . . ?
C9 C9A C9B 110.0(2) . . ?
C12 C9B C6A 118.8(2) . . ?
C12 C9B C3A 110.2(2) . . ?
C6A C9B C3A 99.7(2) . . ?
C12 C9B C9A 114.5(2) . . ?
C6A C9B C9A 99.68(18) . . ?
C3A C9B C9A 112.8(2) . . ?
O7 C10 O8 123.1(3) . . ?
O7 C10 C6A 125.7(2) . . ?
O8 C10 C6A 111.3(2) . . ?
O8 C11 H11A 109.5 . . ?
O8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O9 C12 O10 122.8(2) . . ?
O9 C12 C9B 124.0(3) . . ?
O10 C12 C9B 113.1(2) . . ?
O10 C13 H13A 109.5 . . ?
O10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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
O1 S2 1.4334(19) . ?
O2 S2 1.441(2) . ?
O3 C5 1.454(4) . ?
O3 C4 1.457(3) . ?
O4 C3A 1.433(3) . ?
O4 C6 1.445(3) . ?
O5 C9A 1.437(3) . ?
O5 C7 1.441(3) . ?
O6 C9 1.456(3) . ?
O6 C8 1.471(3) . ?
O7 C10 1.221(3) . ?
O8 C10 1.336(3) . ?
O8 C11 1.462(4) . ?
O9 C12 1.210(3) . ?
O10 C12 1.336(3) . ?
O10 C13 1.445(3) . ?
C1 C9A 1.519(4) . ?
C1 S2 1.781(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
S2 C3 1.790(3) . ?
C3 C3A 1.528(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3A C4 1.541(3) . ?
C3A C9B 1.587(4) . ?
C4 C5 1.462(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.520(3) . ?
C5 H5 1.0000 . ?
C6 C6A 1.569(4) . ?
C6 H6 1.0000 . ?
C6A C10 1.510(4) . ?
C6A C7 1.576(3) . ?
C6A C9B 1.586(4) . ?
C7 C8 1.527(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.457(4) . ?
C8 H8 1.0000 . ?
C9 C9A 1.548(4) . ?
C9 H9 1.0000 . ?
C9A C9B 1.596(3) . ?
C9B C12 1.543(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
C9A C1 S2 O1 66.2(2) . . . . ?
C9A C1 S2 O2 -164.08(17) . . . . ?
C9A C1 S2 C3 -49.5(2) . . . . ?
O1 S2 C3 C3A -66.6(2) . . . . ?
O2 S2 C3 C3A 163.14(19) . . . . ?
C1 S2 C3 C3A 49.5(2) . . . . ?
C6 O4 C3A C3 177.9(2) . . . . ?
C6 O4 C3A C4 54.3(2) . . . . ?
C6 O4 C3A C9B -57.9(2) . . . . ?
S2 C3 C3A O4 61.9(3) . . . . ?
S2 C3 C3A C4 176.84(19) . . . . ?
S2 C3 C3A C9B -54.7(3) . . . . ?
C5 O3 C4 C3A -92.2(2) . . . . ?
O4 C3A C4 O3 27.9(3) . . . . ?
C3 C3A C4 O3 -93.3(3) . . . . ?
C9B C3A C4 O3 135.1(2) . . . . ?
O4 C3A C4 C5 -34.6(3) . . . . ?
C3 C3A C4 C5 -155.7(2) . . . . ?
C9B C3A C4 C5 72.7(3) . . . . ?
C4 O3 C5 C6 93.5(2) . . . . ?
C3A C4 C5 O3 109.0(2) . . . . ?
O3 C4 C5 C6 -107.5(2) . . . . ?
C3A C4 C5 C6 1.6(3) . . . . ?
C3A O4 C6 C5 -53.7(2) . . . . ?
C3A O4 C6 C6A 57.1(2) . . . . ?
O3 C5 C6 O4 -31.0(3) . . . . ?
C4 C5 C6 O4 31.7(3) . . . . ?
O3 C5 C6 C6A -137.9(2) . . . . ?
C4 C5 C6 C6A -75.2(3) . . . . ?
O4 C6 C6A C10 -158.72(19) . . . . ?
C5 C6 C6A C10 -52.1(3) . . . . ?
O4 C6 C6A C7 73.6(2) . . . . ?
C5 C6 C6A C7 -179.8(2) . . . . ?
O4 C6 C6A C9B -33.4(2) . . . . ?
C5 C6 C6A C9B 73.3(2) . . . . ?
C9A O5 C7 C8 53.6(2) . . . . ?
C9A O5 C7 C6A -58.1(2) . . . . ?
C10 C6A C7 O5 159.5(2) . . . . ?
C6 C6A C7 O5 -73.3(2) . . . . ?
C9B C6A C7 O5 33.7(2) . . . . ?
C10 C6A C7 C8 52.7(3) . . . . ?
C6 C6A C7 C8 179.9(2) . . . . ?
C9B C6A C7 C8 -73.1(3) . . . . ?
C9 O6 C8 C7 -94.1(2) . . . . ?
O5 C7 C8 C9 -31.5(2) . . . . ?
C6A C7 C8 C9 75.1(2) . . . . ?
O5 C7 C8 O6 30.8(2) . . . . ?
C6A C7 C8 O6 137.4(2) . . . . ?
C8 O6 C9 C9A 93.3(2) . . . . ?
C7 C8 C9 O6 106.1(2) . . . . ?
O6 C8 C9 C9A -107.9(2) . . . . ?
C7 C8 C9 C9A -1.8(2) . . . . ?
C7 O5 C9A C1 -178.0(2) . . . . ?
C7 O5 C9A C9 -54.2(2) . . . . ?
C7 O5 C9A C9B 59.0(2) . . . . ?
S2 C1 C9A O5 -61.2(2) . . . . ?
S2 C1 C9A C9 -175.79(17) . . . . ?
S2 C1 C9A C9B 53.7(3) . . . . ?
O6 C9 C9A O5 -28.8(3) . . . . ?
C8 C9 C9A O5 34.6(2) . . . . ?
O6 C9 C9A C1 91.9(3) . . . . ?
C8 C9 C9A C1 155.3(2) . . . . ?
O6 C9 C9A C9B -135.3(2) . . . . ?
C8 C9 C9A C9B -71.9(2) . . . . ?
C10 C6A C9B C12 2.3(3) . . . . ?
C6 C6A C9B C12 -120.4(2) . . . . ?
C7 C6A C9B C12 126.2(2) . . . . ?
C10 C6A C9B C3A 121.9(2) . . . . ?
C6 C6A C9B C3A -0.9(2) . . . . ?
C7 C6A C9B C3A -114.2(2) . . . . ?
C10 C6A C9B C9A -122.7(2) . . . . ?
C6 C6A C9B C9A 114.5(2) . . . . ?
C7 C6A C9B C9A 1.1(2) . . . . ?
O4 C3A C9B C12 161.0(2) . . . . ?
C3 C3A C9B C12 -77.0(3) . . . . ?
C4 C3A C9B C12 54.8(3) . . . . ?
O4 C3A C9B C6A 35.3(2) . . . . ?
C3 C3A C9B C6A 157.33(19) . . . . ?
C4 C3A C9B C6A -70.9(2) . . . . ?
O4 C3A C9B C9A -69.6(2) . . . . ?
C3 C3A C9B C9A 52.4(3) . . . . ?
C4 C3A C9B C9A -175.8(2) . . . . ?
O5 C9A C9B C12 -163.7(2) . . . . ?
C1 C9A C9B C12 75.6(3) . . . . ?
C9 C9A C9B C12 -57.8(3) . . . . ?
O5 C9A C9B C6A -35.8(3) . . . . ?
C1 C9A C9B C6A -156.5(2) . . . . ?
C9 C9A C9B C6A 70.1(2) . . . . ?
O5 C9A C9B C3A 69.1(3) . . . . ?
C1 C9A C9B C3A -51.6(3) . . . . ?
C9 C9A C9B C3A 175.0(2) . . . . ?
C11 O8 C10 O7 -0.7(4) . . . . ?
C11 O8 C10 C6A 179.1(2) . . . . ?
C6 C6A C10 O7 121.8(3) . . . . ?
C7 C6A C10 O7 -112.4(3) . . . . ?
C9B C6A C10 O7 5.1(4) . . . . ?
C6 C6A C10 O8 -58.0(3) . . . . ?
C7 C6A C10 O8 67.7(3) . . . . ?
C9B C6A C10 O8 -174.8(2) . . . . ?
C13 O10 C12 O9 -10.4(4) . . . . ?
C13 O10 C12 C9B 173.5(2) . . . . ?
C6A C9B C12 O9 99.2(3) . . . . ?
C3A C9B C12 O9 -14.8(4) . . . . ?
C9A C9B C12 O9 -143.3(3) . . . . ?
C6A C9B C12 O10 -84.8(3) . . . . ?
C3A C9B C12 O10 161.2(2) . . . . ?
C9A C9B C12 O10 32.7(3) . . . . ?
