data_mo_mo_emestrin_a1_p21
_publ_requested_journal          'ACS Omega'
_publ_contact_author_name        'Martina Oberhofer'
_publ_contact_author_address     
;University of Vienna
Department of Pharmacognosy
Althanstrasse 14
A-1090 Vienna
Austria
;
_publ_contact_author_email       martina.oberhofer@univie.ac.at
_publ_contact_author_phone       +43-14277-55294
_publ_contact_author_fax         +43-14277-85294
loop_
_publ_author_name
_publ_author_address
'Wackerlig, Judith'
;University of Vienna
Department of Pharmaceutical Chemistry
Althanstrasse 14
A-1090 Vienna
Austria
;
'Zehl, Martin'
;University of Vienna
Deparment of Analytical Chemistry
Waehringer Strasse 38
A-1090 Vienna
Austria
;
'Bueyuek, Havva'
;University of Vienna
Department of Pharmaceutical Chemistry
Althanstrasse 14
A-1090 Vienna
Austria
;
'Jian Cao, Jia'
;University of Vienna
Department of Pharmaceutical Chemistry
Althanstrasse 14
A-1090 Vienna
Austria
;
'Roller, Alexander'
;University of Vienna
Faculty of Chemistry 
Institute of Inorganic Chemistry 
Waehringer Strasse 42
1090 Vienna
Austria
;
'Urban, Ernst'
;University of Vienna
Department of Pharmaceutical Chemistry
Althanstrasse 14
A-1090 Vienna
Austria
;
'B.Zotchev, Sergey'
;University of Vienna
Department of Pharmacognosy
Althanstrasse 14
A-1090 Vienna
Austria
;
'Oberhofer, Martina'
;University of Vienna
Department of Pharmacognosy
Althanstrasse 14
A-1090 Vienna
Austria
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_contact_author_address    ?
_audit_contact_author_email      ?
_audit_contact_author_phone      ?
_publ_contact_author_id_orcid    ?
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

C. B. Huebschle, G. M. Sheldrick and B. Dittrich
ShelXle: a Qt graphical user interface for SHELXL
J. Appl. Cryst., 44, (2011) 1281-1284.

A.L.Spek, Acta Cryst. 2009, D65, 148-155.
;
_chemical_name_common            ?
_chemical_name_systematic        
;
(13R,15aS,16S,111R,111aR,2S)-111,34,2-trihydroxy-56-methoxy-12-
methyl-11,12,13,14,15a,16-hexahydro-111H-4,7-dioxa-1(3,6)-3,11a-
epidithiooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazina-3,5(1,3)-
dibenzenacycloheptaphane-11,14,6-trione
;
_chemical_formula_moiety         'C27 H22 N2 O10 S2, 2(C H4 O)'
_chemical_formula_sum            'C29 H30 N2 O12 S2'
_chemical_formula_weight         662.67
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.0970(12)
_cell_length_b                   7.7388(8)
_cell_length_c                   15.2512(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.357(4)
_cell_angle_gamma                90
_cell_volume                     1412.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7082
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1036 before and 0.0873 after correction. 
The Ratio of minimum to maximum transmission is 0.8641. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1639
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73456
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.114
_diffrn_reflns_theta_min         2.321
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                5816
_reflns_number_total             8218
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 2073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8218
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.031
_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)+(0.0456P)²+1.4457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1403
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4A), C5(H5), C10(H10), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6A), C7(H7A), C8(H8), C14(H14), C17(H17), C18(H18), C22(H22), C23(H23),
 C25(H25)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C29S(H29A,H29B,H29C), C28S(H28A,
 H28B,H28C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6), O7(H7), O13S(H13S), O12S(H12S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
S1 S 0.41806(11) 0.67417(15) 0.18669(9) 0.0219(3) Uani 1 1 d . . . . .
S2 S 0.41024(12) 0.85452(16) 0.28730(9) 0.0235(3) Uani 1 1 d . . . . .
O1 O 0.6368(3) 0.7313(5) 0.4418(2) 0.0243(8) Uani 1 1 d . . . . .
O2 O 0.3690(3) 0.2791(4) 0.2977(2) 0.0179(7) Uani 1 1 d . . . . .
O3 O 0.1055(3) 0.8136(5) 0.4920(3) 0.0280(9) Uani 1 1 d . . . . .
O4 O 0.4701(3) 0.6996(5) 0.5428(2) 0.0267(8) Uani 1 1 d . . . . .
H4 H 0.538394 0.720816 0.543964 0.040 Uiso 1 1 calc GR . . . .
O5 O 0.2111(3) 0.0668(5) 0.0228(2) 0.0218(8) Uani 1 1 d . . . . .
O6 O 0.2102(3) 0.2840(5) -0.1143(3) 0.0257(8) Uani 1 1 d . . . . .
H6 H 0.223751 0.345343 -0.156951 0.039 Uiso 1 1 calc GR . . . .
O7 O 0.5739(3) 0.2126(4) 0.2374(2) 0.0211(8) Uani 1 1 d . . . . .
H7 H 0.523802 0.178670 0.266217 0.032 Uiso 1 1 calc GR . . . .
O8 O 0.1206(3) -0.2334(4) 0.0380(3) 0.0238(8) Uani 1 1 d . . . . .
O9 O 0.1345(3) 0.2058(4) 0.3953(2) 0.0219(8) Uani 1 1 d . . . . .
O10 O 0.1494(3) 0.4049(4) 0.2881(2) 0.0170(7) Uani 1 1 d . . . . .
O13S O 0.2469(4) 0.4817(6) 0.7483(3) 0.0426(12) Uani 1 1 d . . . . .
H13S H 0.294718 0.560026 0.760506 0.064 Uiso 1 1 calc GR . . . .
N1 N 0.5905(3) 0.5649(5) 0.3171(3) 0.0175(8) Uani 1 1 d . . . . .
N2 N 0.3769(3) 0.5431(5) 0.3669(3) 0.0162(8) Uani 1 1 d . . . . .
C1 C 0.5666(4) 0.6664(6) 0.3846(3) 0.0195(10) Uani 1 1 d . . . . .
C2 C 0.4978(4) 0.4988(6) 0.2558(3) 0.0172(10) Uani 1 1 d . . . . .
C3 C 0.4073(4) 0.4252(6) 0.3087(3) 0.0151(9) Uani 1 1 d . . . . .
C4 C 0.2753(4) 0.5432(6) 0.4140(3) 0.0172(10) Uani 1 1 d . . . . .
H4A H 0.277827 0.446030 0.457526 0.021 Uiso 1 1 calc R . . . .
C5 C 0.1644(4) 0.5460(6) 0.3510(3) 0.0163(9) Uani 1 1 d . . . . .
H5 H 0.164271 0.654614 0.315464 0.020 Uiso 1 1 calc R . . . .
C6 C 0.0657(4) 0.5573(7) 0.4007(4) 0.0216(10) Uani 1 1 d . . . . .
H6A H 0.010984 0.469433 0.387344 0.026 Uiso 1 1 calc R . . . .
C7 C 0.0444(4) 0.6719(7) 0.4601(3) 0.0225(10) Uani 1 1 d . . . . .
H7A H -0.022857 0.653745 0.484182 0.027 Uiso 1 1 calc R . . . .
C8 C 0.2170(4) 0.8284(6) 0.4865(4) 0.0231(11) Uani 1 1 d . . . . .
H8 H 0.248109 0.937678 0.504523 0.028 Uiso 1 1 calc R . . . .
C9 C 0.2899(4) 0.7171(6) 0.4605(3) 0.0185(10) Uani 1 1 d . . . . .
C10 C 0.4089(4) 0.7746(7) 0.4664(3) 0.0213(11) Uani 1 1 d . . . . .
H10 H 0.415138 0.903503 0.467441 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4421(4) 0.6990(6) 0.3816(3) 0.0181(10) Uani 1 1 d . . . . .
C12 C 0.7072(4) 0.5490(7) 0.3022(4) 0.0230(11) Uani 1 1 d . . . . .
H12A H 0.727383 0.426499 0.300807 0.034 Uiso 1 1 calc GR . . . .
H12B H 0.755913 0.606812 0.350336 0.034 Uiso 1 1 calc GR . . . .
H12C H 0.716199 0.603035 0.245579 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.4557(4) 0.3365(6) 0.1069(3) 0.0190(10) Uani 1 1 d . . . . .
C14 C 0.3764(4) 0.2056(6) 0.1012(3) 0.0203(10) Uani 1 1 d . . . . .
H14 H 0.378401 0.124320 0.148088 0.024 Uiso 1 1 calc R . . . .
C15 C 0.2946(4) 0.1924(6) 0.0282(3) 0.0190(10) Uani 1 1 d . . . . .
C16 C 0.2940(4) 0.3026(6) -0.0452(3) 0.0209(11) Uani 1 1 d . . . . .
C17 C 0.3785(5) 0.4272(7) -0.0415(4) 0.0221(11) Uani 1 1 d . . . . .
H17 H 0.381352 0.501239 -0.090810 0.027 Uiso 1 1 calc R . . . .
C18 C 0.4575(5) 0.4441(7) 0.0325(4) 0.0226(11) Uani 1 1 d . . . . .
H18 H 0.514060 0.529427 0.033540 0.027 Uiso 1 1 calc R . . . .
C19 C 0.5377(4) 0.3659(6) 0.1901(3) 0.0183(10) Uani 1 1 d . . . . .
H19 H 0.605861 0.417159 0.170371 0.022 Uiso 1 1 calc R . . . .
C20 C 0.1648(4) 0.0375(6) 0.1001(3) 0.0193(10) Uani 1 1 d . . . . .
C21 C 0.1168(4) -0.1249(6) 0.1077(4) 0.0199(10) Uani 1 1 d . . . . .
C22 C 0.0698(4) -0.1628(7) 0.1837(3) 0.0214(10) Uani 1 1 d . . . . .
H22 H 0.033039 -0.270213 0.188461 0.026 Uiso 1 1 calc R . . . .
C23 C 0.0765(4) -0.0439(6) 0.2522(4) 0.0193(10) Uani 1 1 d . . . . .
H23 H 0.048496 -0.073005 0.305372 0.023 Uiso 1 1 calc R . . . .
C24 C 0.1240(4) 0.1175(6) 0.2437(3) 0.0177(10) Uani 1 1 d . . . . .
C25 C 0.1650(4) 0.1595(6) 0.1657(3) 0.0184(10) Uani 1 1 d . . . . .
H25 H 0.193102 0.272161 0.157851 0.022 Uiso 1 1 calc R . . . .
C26 C 0.1366(4) 0.2411(6) 0.3180(3) 0.0185(10) Uani 1 1 d . . . . .
C27 C 0.0841(5) -0.4087(6) 0.0478(4) 0.0292(13) Uani 1 1 d . . . . .
H27A H 0.126704 -0.459723 0.101113 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.096318 -0.476251 -0.004232 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.004352 -0.409223 0.053322 0.044 Uiso 1 1 calc GR . . . .
C29S C 0.1958(5) 0.4994(8) 0.6594(4) 0.0317(13) Uani 1 1 d . . . . .
H29A H 0.155304 0.609360 0.652198 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.143445 0.403818 0.644032 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.253275 0.497370 0.620245 0.047 Uiso 1 1 calc GR . . . .
O12S O 0.7711(3) 0.3122(6) 0.1250(3) 0.0368(11) Uani 1 1 d . . . . .
H12S H 0.765062 0.356390 0.074241 0.055 Uiso 1 1 calc GR . . . .
C28S C 0.8786(5) 0.3405(11) 0.1693(4) 0.0415(16) Uani 1 1 d . . . . .
H28A H 0.933401 0.299359 0.132721 0.062 Uiso 1 1 calc GR . . . .
H28B H 0.888416 0.277687 0.225736 0.062 Uiso 1 1 calc GR . . . .
H28C H 0.889614 0.464382 0.180759 0.062 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S1 S2 2.0866(18) . ?
S1 C2 1.893(5) . ?
S2 C11 1.872(5) . ?
O1 C1 1.233(6) . ?
O2 C3 1.224(6) . ?
O3 C7 1.372(6) . ?
O3 C8 1.368(6) . ?
O4 C10 1.412(7) . ?
O5 C15 1.396(6) . ?
O5 C20 1.396(6) . ?
O6 C16 1.359(7) . ?
O7 C19 1.424(6) . ?
O8 C21 1.360(6) . ?
O8 C27 1.441(6) . ?
O9 C26 1.215(6) . ?
O10 C5 1.448(6) . ?
O10 C26 1.363(6) . ?
O13S C29S 1.413(7) . ?
N1 C1 1.359(6) . ?
N1 C2 1.446(6) . ?
N1 C12 1.467(6) . ?
N2 C3 1.360(6) . ?
N2 C4 1.512(6) . ?
N2 C11 1.441(6) . ?
C1 C11 1.521(7) . ?
C2 C3 1.559(7) . ?
C2 C19 1.561(6) . ?
C4 C5 1.533(7) . ?
C4 C9 1.519(7) . ?
C5 C6 1.507(7) . ?
C6 C7 1.320(7) . ?
C8 C9 1.334(7) . ?
C9 C10 1.497(7) . ?
C10 C11 1.526(7) . ?
C13 C14 1.389(7) . ?
C13 C18 1.410(7) . ?
C13 C19 1.510(7) . ?
C14 C15 1.382(7) . ?
C15 C16 1.406(7) . ?
C16 C17 1.401(7) . ?
C17 C18 1.374(8) . ?
C20 C21 1.397(7) . ?
C20 C25 1.375(7) . ?
C21 C22 1.395(7) . ?
C22 C23 1.386(7) . ?
C23 C24 1.389(6) . ?
C24 C25 1.392(7) . ?
C24 C26 1.473(7) . ?
O12S C28S 1.393(8) . ?

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
C2 S1 S2 98.28(16) . . ?
C11 S2 S1 96.24(16) . . ?
C8 O3 C7 122.1(4) . . ?
C20 O5 C15 116.0(4) . . ?
C21 O8 C27 117.0(4) . . ?
C26 O10 C5 119.3(4) . . ?
C1 N1 C2 117.6(4) . . ?
C1 N1 C12 118.8(4) . . ?
C2 N1 C12 123.0(4) . . ?
C3 N2 C4 128.8(4) . . ?
C3 N2 C11 118.0(4) . . ?
C11 N2 C4 113.0(4) . . ?
O1 C1 N1 124.8(5) . . ?
O1 C1 C11 122.1(4) . . ?
N1 C1 C11 113.1(4) . . ?
N1 C2 S1 113.0(3) . . ?
N1 C2 C3 109.3(4) . . ?
N1 C2 C19 111.4(4) . . ?
C3 C2 S1 102.2(3) . . ?
C3 C2 C19 113.4(4) . . ?
C19 C2 S1 107.2(3) . . ?
O2 C3 N2 125.2(4) . . ?
O2 C3 C2 123.1(4) . . ?
N2 C3 C2 111.7(4) . . ?
N2 C4 C5 113.5(4) . . ?
N2 C4 C9 100.1(4) . . ?
C9 C4 C5 108.2(4) . . ?
O10 C5 C4 114.8(4) . . ?
O10 C5 C6 110.2(4) . . ?
C6 C5 C4 111.8(4) . . ?
C7 C6 C5 129.2(5) . . ?
C6 C7 O3 129.2(5) . . ?
C9 C8 O3 131.6(5) . . ?
C8 C9 C4 132.4(5) . . ?
C8 C9 C10 117.5(4) . . ?
C10 C9 C4 109.7(4) . . ?
O4 C10 C9 108.2(4) . . ?
O4 C10 C11 111.8(4) . . ?
C9 C10 C11 101.8(4) . . ?
N2 C11 S2 111.8(3) . . ?
N2 C11 C1 112.5(4) . . ?
N2 C11 C10 104.3(4) . . ?
C1 C11 S2 102.8(3) . . ?
C1 C11 C10 114.8(4) . . ?
C10 C11 S2 110.7(3) . . ?
C14 C13 C18 118.1(5) . . ?
C14 C13 C19 121.7(4) . . ?
C18 C13 C19 120.1(4) . . ?
C15 C14 C13 120.8(5) . . ?
O5 C15 C16 117.1(5) . . ?
C14 C15 O5 121.8(4) . . ?
C14 C15 C16 121.1(5) . . ?
O6 C16 C15 118.1(4) . . ?
O6 C16 C17 124.2(5) . . ?
C17 C16 C15 117.7(5) . . ?
C18 C17 C16 121.0(5) . . ?
C17 C18 C13 121.0(5) . . ?
O7 C19 C2 108.9(4) . . ?
O7 C19 C13 114.6(4) . . ?
C13 C19 C2 114.3(4) . . ?
O5 C20 C21 116.0(4) . . ?
C25 C20 O5 123.1(4) . . ?
C25 C20 C21 120.9(5) . . ?
O8 C21 C20 115.4(4) . . ?
O8 C21 C22 125.7(4) . . ?
C22 C21 C20 118.9(5) . . ?
C23 C22 C21 120.0(5) . . ?
C22 C23 C24 120.4(5) . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 C26 120.7(5) . . ?
C25 C24 C26 119.7(4) . . ?
C20 C25 C24 119.9(4) . . ?
O9 C26 O10 123.6(5) . . ?
O9 C26 C24 125.8(4) . . ?
O10 C26 C24 110.5(4) . . ?


