##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2009-10-13
_journal_date_accepted     2009-10-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     11
_journal_page_first     o2790
_journal_page_last     o2790
_journal_paper_category     QO
_journal_coeditor_code     BT5095
_publ_contact_author_name     'V. Manivannan'
_publ_contact_author_address
;
Department of Research and Development,
PRIST University,
Vallam,
Thanjavur - 613 403,
Tamil Nadu,
India.
;
_publ_contact_author_email     'manivan_1999@yahoo.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     '04426187785'
_publ_section_title
;
Diethyl
3,4-bis(2,5-dimethoxybenzyl)thieno[2,3-b]thiophene-2,5-dicarboxylate
;
loop_
    _publ_author_name
    _publ_author_address
    'M. Umadevi'
;
Department of Chemistry
Pallavan College of Engineering
Kanchipuram 631 502
Tamilnadu
India
;
    'R. Sureshbabu'
;
Department of Organic Chemistry
University of Madras
Guindy Campus
Chennai 600 025
India
;
    'A. K. Mohanakrishnan'
;
Department of Organic Chemistry
University of Madras
Guindy Campus
Chennai 600 025
India
;
    'G. Chakkaravarthi'
;
Department of Physics
CPCL Polytechnic College
Chennai 600 068
India
;
    'V. Manivannan'
;
Department of Research and Development
PRIST University
Vallam
Thanjavur 613 403
Tamil Nadu
India
;
_publ_section_synopsis     .
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Diethyl
3,4-bis(2,5-dimethoxybenzyl)thieno[2,3-b]thiophene-2,5-dicarboxylate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C30 H32 O8 S2'
_chemical_formula_sum     'C30 H32 O8 S2'
_chemical_formula_iupac     'C30 H32 O8 S2'
_chemical_formula_weight     584.68
_chemical_melting_point     ?
_symmetry_cell_setting     'Triclinic'
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     9.9439(3)
_cell_length_b     10.8163(3)
_cell_length_c     14.7536(5)
_cell_angle_alpha     82.610(2)
_cell_angle_beta     89.490(2)
_cell_angle_gamma     64.9830(10)
_cell_volume     1424.20(8)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     7622
_cell_measurement_theta_min     2.34
_cell_measurement_theta_max     32.57
_cell_measurement_temperature     295(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.363
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     616
_exptl_absorpt_coefficient_mu     0.237
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.9453
_exptl_absorpt_correction_T_max     0.9586
_exptl_special_details
;
;
_diffrn_ambient_temperature     295(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker Kappa APEX2 CCD'
_diffrn_measurement_method     'ω and φ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     40341
_diffrn_reflns_av_R_equivalents     0.0276
_diffrn_reflns_av_sigmaI/netI     0.0355
_diffrn_reflns_theta_min     1.39
_diffrn_reflns_theta_max     33.58
_diffrn_reflns_theta_full     33.58
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     ?
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     ?
_refine_special_details
;
;
_reflns_number_total     11207
_reflns_number_gt     7512
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0773
_refine_ls_R_factor_gt     0.0451
_refine_ls_wR_factor_gt     0.1118
_refine_ls_wR_factor_ref     0.1300
_refine_ls_goodness_of_fit_ref     1.015
_refine_ls_restrained_S_all     1.015
_refine_ls_number_reflns     11207
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0618P)²+0.2259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.378
_refine_diff_density_min     -0.212
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT (Bruker, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_computing_publication_material     'SHELXL97  (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.33884(12) 0.45771(12) 0.29435(9) 0.0319(2) Uani d . 1 . .
    C C2 0.45021(11) 0.29918(12) 0.43341(9) 0.0311(2) Uani d . 1 . .
    C C3 0.50197(11) 0.23469(11) 0.35827(8) 0.0279(2) Uani d . 1 . .
    C C4 0.43974(11) 0.32916(11) 0.27586(8) 0.0279(2) Uani d . 1 . .
    C C5 0.45557(11) 0.32473(11) 0.17974(8) 0.0281(2) Uani d . 1 . .
    C C6 0.36170(13) 0.44795(12) 0.13047(9) 0.0325(2) Uani d . 1 . .
    C C7 0.48843(12) 0.24180(13) 0.53018(9) 0.0352(3) Uani d . 1 . .
    C C8 0.4489(2) 0.30018(16) 0.68064(10) 0.0521(4) Uani d . 1 . .
    H H8A 0.5547 0.2632 0.6956 0.062 Uiso calc R 1 . .
    H H8B 0.4148 0.2303 0.7021 0.062 Uiso calc R 1 . .
    C C9 0.3674(2) 0.42647(18) 0.72430(12) 0.0566(4) Uani d . 1 . .
    H H9A 0.3969 0.4971 0.6991 0.085 Uiso calc R 1 . .
    H H9B 0.3904 0.4057 0.7891 0.085 Uiso calc R 1 . .
    H H9C 0.2625 0.4580 0.7128 0.085 Uiso calc R 1 . .
    C C10 0.33664(14) 0.48317(12) 0.03113(9) 0.0363(3) Uani d . 1 . .
    C C11 0.17568(19) 0.64930(15) -0.08706(10) 0.0504(4) Uani d . 1 . .
    H H11A 0.2622 0.6182 -0.1238 0.060 Uiso calc R 1 . .
    H H11B 0.1266 0.7491 -0.0991 0.060 Uiso calc R 1 . .
    C C12 0.07259(19) 0.5918(2) -0.11375(13) 0.0612(4) Uani d . 1 . .
    H H12A 0.1226 0.4930 -0.1047 0.092 Uiso calc R 1 . .
    H H12B 0.0408 0.6239 -0.1770 0.092 Uiso calc R 1 . .
    H H12C -0.0124 0.6213 -0.0768 0.092 Uiso calc R 1 . .
    C C13 0.60622(11) 0.08518(11) 0.36206(9) 0.0307(2) Uani d . 1 . .
    H H13A 0.5851 0.0515 0.3086 0.037 Uiso calc R 1 . .
    H H13B 0.5867 0.0342 0.4156 0.037 Uiso calc R 1 . .
    C C14 0.76908(11) 0.05525(12) 0.36583(8) 0.0309(2) Uani d . 1 . .
    C C15 0.81823(12) 0.15692(13) 0.35845(10) 0.0371(3) Uani d . 1 . .
    H H15 0.7493 0.2487 0.3492 0.045 Uiso calc R 1 . .
    C C16 0.96928(13) 0.12566(15) 0.36447(10) 0.0424(3) Uani d . 1 . .
    C C17 1.07178(14) -0.00949(16) 0.37866(12) 0.0522(4) Uani d . 1 . .
    H H17 1.1727 -0.0313 0.3835 0.063 Uiso calc R 1 . .
    C C18 1.02365(14) -0.11288(15) 0.38571(12) 0.0520(4) Uani d . 1 . .
    H H18 1.0930 -0.2045 0.3950 0.062 Uiso calc R 1 . .
    C C19 0.87411(13) -0.08212(13) 0.37913(10) 0.0389(3) Uani d . 1 . .
    C C20 1.15560(18) 0.2084(2) 0.36269(15) 0.0663(5) Uani d . 1 . .
    H H20A 1.1985 0.1574 0.4214 0.099 Uiso calc R 1 . .
    H H20B 1.1659 0.2933 0.3551 0.099 Uiso calc R 1 . .
    H H20C 1.2059 0.1550 0.3154 0.099 Uiso calc R 1 . .
    C C21 0.92037(18) -0.31882(15) 0.40392(16) 0.0665(5) Uani d . 1 . .
    H H21A 0.9815 -0.3431 0.3525 0.100 Uiso calc R 1 . .
    H H21B 0.8675 -0.3755 0.4136 0.100 Uiso calc R 1 . .
    H H21C 0.9818 -0.3329 0.4576 0.100 Uiso calc R 1 . .
    C C22 0.56168(12) 0.20106(11) 0.13954(9) 0.0306(2) Uani d . 1 . .
    H H22A 0.6533 0.1583 0.1773 0.037 Uiso calc R 1 . .
    H H22B 0.5850 0.2314 0.0791 0.037 Uiso calc R 1 . .
    C C23 0.50319(12) 0.09487(11) 0.13174(8) 0.0284(2) Uani d . 1 . .
    C C24 0.60272(12) -0.03646(11) 0.11506(8) 0.0303(2) Uani d . 1 . .
    C C25 0.55198(14) -0.13381(12) 0.10341(9) 0.0347(3) Uani d . 1 . .
    H H25 0.6187 -0.2204 0.0913 0.042 Uiso calc R 1 . .
    C C26 0.40264(14) -0.10439(13) 0.10943(9) 0.0365(3) Uani d . 1 . .
    H H26 0.3693 -0.1709 0.1016 0.044 Uiso calc R 1 . .
    C C27 0.30409(13) 0.02372(13) 0.12702(10) 0.0368(3) Uani d . 1 . .
    C C28 0.35525(13) 0.12273(12) 0.13736(9) 0.0341(3) Uani d . 1 . .
    H H28 0.2879 0.2098 0.1483 0.041 Uiso calc R 1 . .
    C C29 0.85392(16) -0.19303(15) 0.10302(15) 0.0629(5) Uani d . 1 . .
    H H29A 0.8512 -0.2543 0.1555 0.094 Uiso calc R 1 . .
    H H29B 0.9515 -0.1954 0.1000 0.094 Uiso calc R 1 . .
    H H29C 0.8306 -0.2214 0.0485 0.094 Uiso calc R 1 . .
    C C30 0.09936(18) -0.03504(18) 0.13132(16) 0.0695(6) Uani d . 1 . .
    H H30A 0.1141 -0.0652 0.0721 0.104 Uiso calc R 1 . .
    H H30B -0.0048 0.0039 0.1422 0.104 Uiso calc R 1 . .
    H H30C 0.1515 -0.1122 0.1774 0.104 Uiso calc R 1 . .
    O O1 0.41917(11) 0.34007(10) 0.58310(7) 0.0441(2) Uani d . 1 . .
    O O2 0.57034(11) 0.12509(10) 0.55927(7) 0.0472(2) Uani d . 1 . .
    O O3 0.22256(12) 0.60698(10) 0.00899(7) 0.0478(2) Uani d . 1 . .
    O O4 0.40665(12) 0.41188(10) -0.02441(7) 0.0465(2) Uani d . 1 . .
    O O5 1.00283(11) 0.23685(12) 0.35686(9) 0.0599(3) Uani d . 1 . .
    O O6 0.81740(10) -0.17839(10) 0.38624(9) 0.0527(3) Uani d . 1 . .
    O O7 0.74872(9) -0.05753(9) 0.11046(7) 0.0422(2) Uani d . 1 . .
    O O8 0.15417(11) 0.06544(10) 0.13456(9) 0.0567(3) Uani d . 1 . .
    S S1 0.25637(3) 0.57151(3) 0.19869(2) 0.03757(9) Uani d . 1 . .
    S S2 0.32384(3) 0.47150(3) 0.40793(2) 0.03599(8) Uani d . 1 . .
_geom_special_details
;
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C4 . 1.3882(15) ?
    C1 S2 . 1.7010(13) ?
    C1 S1 . 1.7028(12) ?
    C2 C3 . 1.3658(17) ?
    C2 C7 . 1.4664(18) ?
    C2 S2 . 1.7440(11) ?
    C3 C4 . 1.4367(16) ?
    C3 C13 . 1.5009(15) ?
    C4 C5 . 1.4302(17) ?
    C5 C6 . 1.3736(16) ?
    C5 C22 . 1.5011(15) ?
    C6 C10 . 1.4622(18) ?
    C6 S1 . 1.7434(12) ?
    C7 O2 . 1.1993(15) ?
    C7 O1 . 1.3411(16) ?
    C8 O1 . 1.4438(17) ?
    C8 C9 . 1.489(2) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C10 O4 . 1.2038(16) ?
    C10 O3 . 1.3402(15) ?
    C11 O3 . 1.4489(17) ?
    C11 C12 . 1.484(3) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 H12A . 0.9600 ?
    C12 H12B . 0.9600 ?
    C12 H12C . 0.9600 ?
    C13 C14 . 1.5113(14) ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 C15 . 1.3723(17) ?
    C14 C19 . 1.3976(16) ?
    C15 C16 . 1.3940(16) ?
    C15 H15 . 0.9300 ?
    C16 O5 . 1.3691(17) ?
    C16 C17 . 1.373(2) ?
    C17 C18 . 1.383(2) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.3810(17) ?
    C18 H18 . 0.9300 ?
    C19 O6 . 1.3713(16) ?
    C20 O5 . 1.4175(17) ?
    C20 H20A . 0.9600 ?
    C20 H20B . 0.9600 ?
    C20 H20C . 0.9600 ?
    C21 O6 . 1.4182(16) ?
    C21 H21A . 0.9600 ?
    C21 H21B . 0.9600 ?
    C21 H21C . 0.9600 ?
    C22 C23 . 1.5070(15) ?
    C22 H22A . 0.9700 ?
    C22 H22B . 0.9700 ?
    C23 C28 . 1.3753(16) ?
    C23 C24 . 1.3980(15) ?
    C24 O7 . 1.3735(14) ?
    C24 C25 . 1.3749(17) ?
    C25 C26 . 1.3856(18) ?
    C25 H25 . 0.9300 ?
    C26 C27 . 1.3738(18) ?
    C26 H26 . 0.9300 ?
    C27 O8 . 1.3709(15) ?
    C27 C28 . 1.3904(17) ?
    C28 H28 . 0.9300 ?
    C29 O7 . 1.4132(16) ?
    C29 H29A . 0.9600 ?
    C29 H29B . 0.9600 ?
    C29 H29C . 0.9600 ?
    C30 O8 . 1.4126(18) ?
    C30 H30A . 0.9600 ?
    C30 H30B . 0.9600 ?
    C30 H30C . 0.9600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C4 C1 S2 . . 113.79(9) ?
    C4 C1 S1 . . 113.60(10) ?
    S2 C1 S1 . . 132.60(7) ?
    C3 C2 C7 . . 128.19(11) ?
    C3 C2 S2 . . 114.17(9) ?
    C7 C2 S2 . . 117.65(9) ?
    C2 C3 C4 . . 110.44(10) ?
    C2 C3 C13 . . 124.37(11) ?
    C4 C3 C13 . . 125.17(11) ?
    C1 C4 C5 . . 111.91(10) ?
    C1 C4 C3 . . 111.79(11) ?
    C5 C4 C3 . . 136.30(10) ?
    C6 C5 C4 . . 110.87(10) ?
    C6 C5 C22 . . 125.33(11) ?
    C4 C5 C22 . . 123.80(10) ?
    C5 C6 C10 . . 128.19(11) ?
    C5 C6 S1 . . 113.52(10) ?
    C10 C6 S1 . . 118.23(9) ?
    O2 C7 O1 . . 123.98(13) ?
    O2 C7 C2 . . 126.05(13) ?
    O1 C7 C2 . . 109.97(10) ?
    O1 C8 C9 . . 106.89(12) ?
    O1 C8 H8A . . 110.3 ?
    C9 C8 H8A . . 110.3 ?
    O1 C8 H8B . . 110.3 ?
    C9 C8 H8B . . 110.3 ?
    H8A C8 H8B . . 108.6 ?
    C8 C9 H9A . . 109.5 ?
    C8 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C8 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    O4 C10 O3 . . 123.61(13) ?
    O4 C10 C6 . . 125.62(12) ?
    O3 C10 C6 . . 110.77(11) ?
    O3 C11 C12 . . 111.27(13) ?
    O3 C11 H11A . . 109.4 ?
    C12 C11 H11A . . 109.4 ?
    O3 C11 H11B . . 109.4 ?
    C12 C11 H11B . . 109.4 ?
    H11A C11 H11B . . 108.0 ?
    C11 C12 H12A . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C11 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    C3 C13 C14 . . 114.58(9) ?
    C3 C13 H13A . . 108.6 ?
    C14 C13 H13A . . 108.6 ?
    C3 C13 H13B . . 108.6 ?
    C14 C13 H13B . . 108.6 ?
    H13A C13 H13B . . 107.6 ?
    C15 C14 C19 . . 118.60(10) ?
    C15 C14 C13 . . 122.91(10) ?
    C19 C14 C13 . . 118.49(10) ?
    C14 C15 C16 . . 121.43(12) ?
    C14 C15 H15 . . 119.3 ?
    C16 C15 H15 . . 119.3 ?
    O5 C16 C17 . . 124.94(12) ?
    O5 C16 C15 . . 115.38(12) ?
    C17 C16 C15 . . 119.67(13) ?
    C16 C17 C18 . . 119.44(12) ?
    C16 C17 H17 . . 120.3 ?
    C18 C17 H17 . . 120.3 ?
    C19 C18 C17 . . 120.97(13) ?
    C19 C18 H18 . . 119.5 ?
    C17 C18 H18 . . 119.5 ?
    O6 C19 C18 . . 124.55(12) ?
    O6 C19 C14 . . 115.56(10) ?
    C18 C19 C14 . . 119.89(12) ?
    O5 C20 H20A . . 109.5 ?
    O5 C20 H20B . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    O5 C20 H20C . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 109.5 ?
    O6 C21 H21A . . 109.5 ?
    O6 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    O6 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    C5 C22 C23 . . 113.91(9) ?
    C5 C22 H22A . . 108.8 ?
    C23 C22 H22A . . 108.8 ?
    C5 C22 H22B . . 108.8 ?
    C23 C22 H22B . . 108.8 ?
    H22A C22 H22B . . 107.7 ?
    C28 C23 C24 . . 118.43(10) ?
    C28 C23 C22 . . 122.87(10) ?
    C24 C23 C22 . . 118.67(10) ?
    O7 C24 C25 . . 124.38(10) ?
    O7 C24 C23 . . 115.46(10) ?
    C25 C24 C23 . . 120.15(10) ?
    C24 C25 C26 . . 120.79(11) ?
    C24 C25 H25 . . 119.6 ?
    C26 C25 H25 . . 119.6 ?
    C27 C26 C25 . . 119.58(11) ?
    C27 C26 H26 . . 120.2 ?
    C25 C26 H26 . . 120.2 ?
    O8 C27 C26 . . 125.18(11) ?
    O8 C27 C28 . . 115.27(11) ?
    C26 C27 C28 . . 119.55(11) ?
    C23 C28 C27 . . 121.49(11) ?
    C23 C28 H28 . . 119.3 ?
    C27 C28 H28 . . 119.3 ?
    O7 C29 H29A . . 109.5 ?
    O7 C29 H29B . . 109.5 ?
    H29A C29 H29B . . 109.5 ?
    O7 C29 H29C . . 109.5 ?
    H29A C29 H29C . . 109.5 ?
    H29B C29 H29C . . 109.5 ?
    O8 C30 H30A . . 109.5 ?
    O8 C30 H30B . . 109.5 ?
    H30A C30 H30B . . 109.5 ?
    O8 C30 H30C . . 109.5 ?
    H30A C30 H30C . . 109.5 ?
    H30B C30 H30C . . 109.5 ?
    C7 O1 C8 . . 116.59(11) ?
    C10 O3 C11 . . 116.74(11) ?
    C16 O5 C20 . . 116.70(13) ?
    C19 O6 C21 . . 117.14(11) ?
    C24 O7 C29 . . 116.74(11) ?
    C27 O8 C30 . . 117.02(12) ?
    C1 S1 C6 . . 90.05(6) ?
    C1 S2 C2 . . 89.71(6) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C7 C2 C3 C4 . . . . -178.22(11) ?
    S2 C2 C3 C4 . . . . 1.40(12) ?
    C7 C2 C3 C13 . . . . 3.19(18) ?
    S2 C2 C3 C13 . . . . -177.18(8) ?
    S2 C1 C4 C5 . . . . -176.41(8) ?
    S1 C1 C4 C5 . . . . 2.66(13) ?
    S2 C1 C4 C3 . . . . 3.39(13) ?
    S1 C1 C4 C3 . . . . -177.54(8) ?
    C2 C3 C4 C1 . . . . -3.00(13) ?
    C13 C3 C4 C1 . . . . 175.58(10) ?
    C2 C3 C4 C5 . . . . 176.74(12) ?
    C13 C3 C4 C5 . . . . -4.7(2) ?
    C1 C4 C5 C6 . . . . -2.46(14) ?
    C3 C4 C5 C6 . . . . 177.81(12) ?
    C1 C4 C5 C22 . . . . 177.32(10) ?
    C3 C4 C5 C22 . . . . -2.4(2) ?
    C4 C5 C6 C10 . . . . -175.76(12) ?
    C22 C5 C6 C10 . . . . 4.5(2) ?
    C4 C5 C6 S1 . . . . 1.26(13) ?
    C22 C5 C6 S1 . . . . -178.52(9) ?
    C3 C2 C7 O2 . . . . -2.2(2) ?
    S2 C2 C7 O2 . . . . 178.21(11) ?
    C3 C2 C7 O1 . . . . 177.11(11) ?
    S2 C2 C7 O1 . . . . -2.51(14) ?
    C5 C6 C10 O4 . . . . -7.8(2) ?
    S1 C6 C10 O4 . . . . 175.33(11) ?
    C5 C6 C10 O3 . . . . 171.65(12) ?
    S1 C6 C10 O3 . . . . -5.24(15) ?
    C2 C3 C13 C14 . . . . -89.64(14) ?
    C4 C3 C13 C14 . . . . 91.98(13) ?
    C3 C13 C14 C15 . . . . -5.37(18) ?
    C3 C13 C14 C19 . . . . 173.40(12) ?
    C19 C14 C15 C16 . . . . -0.4(2) ?
    C13 C14 C15 C16 . . . . 178.40(13) ?
    C14 C15 C16 O5 . . . . -179.37(13) ?
    C14 C15 C16 C17 . . . . -0.4(2) ?
    O5 C16 C17 C18 . . . . 179.61(16) ?
    C15 C16 C17 C18 . . . . 0.8(3) ?
    C16 C17 C18 C19 . . . . -0.3(3) ?
    C17 C18 C19 O6 . . . . -179.35(16) ?
    C17 C18 C19 C14 . . . . -0.5(3) ?
    C15 C14 C19 O6 . . . . 179.78(13) ?
    C13 C14 C19 O6 . . . . 0.95(18) ?
    C15 C14 C19 C18 . . . . 0.8(2) ?
    C13 C14 C19 C18 . . . . -178.01(14) ?
    C6 C5 C22 C23 . . . . -97.49(14) ?
    C4 C5 C22 C23 . . . . 82.76(13) ?
    C5 C22 C23 C28 . . . . 16.39(17) ?
    C5 C22 C23 C24 . . . . -165.78(11) ?
    C28 C23 C24 O7 . . . . -179.86(11) ?
    C22 C23 C24 O7 . . . . 2.21(16) ?
    C28 C23 C24 C25 . . . . 0.90(18) ?
    C22 C23 C24 C25 . . . . -177.03(11) ?
    O7 C24 C25 C26 . . . . 179.78(12) ?
    C23 C24 C25 C26 . . . . -1.05(19) ?
    C24 C25 C26 C27 . . . . 0.2(2) ?
    C25 C26 C27 O8 . . . . 179.97(13) ?
    C25 C26 C27 C28 . . . . 0.8(2) ?
    C24 C23 C28 C27 . . . . 0.12(19) ?
    C22 C23 C28 C27 . . . . 177.95(12) ?
    O8 C27 C28 C23 . . . . 179.79(12) ?
    C26 C27 C28 C23 . . . . -1.0(2) ?
    O2 C7 O1 C8 . . . . 0.9(2) ?
    C2 C7 O1 C8 . . . . -178.40(11) ?
    C9 C8 O1 C7 . . . . 176.97(12) ?
    O4 C10 O3 C11 . . . . 5.4(2) ?
    C6 C10 O3 C11 . . . . -174.08(12) ?
    C12 C11 O3 C10 . . . . 83.66(17) ?
    C17 C16 O5 C20 . . . . 1.1(2) ?
    C15 C16 O5 C20 . . . . -179.98(15) ?
    C18 C19 O6 C21 . . . . 1.7(2) ?
    C14 C19 O6 C21 . . . . -177.22(15) ?
    C25 C24 O7 C29 . . . . -7.0(2) ?
    C23 C24 O7 C29 . . . . 173.75(14) ?
    C26 C27 O8 C30 . . . . 5.4(2) ?
    C28 C27 O8 C30 . . . . -175.40(15) ?
    C4 C1 S1 C6 . . . . -1.63(10) ?
    S2 C1 S1 C6 . . . . 177.21(10) ?
    C5 C6 S1 C1 . . . . 0.17(10) ?
    C10 C6 S1 C1 . . . . 177.51(10) ?
    C4 C1 S2 C2 . . . . -2.18(9) ?
    S1 C1 S2 C2 . . . . 178.98(10) ?
    C3 C2 S2 C1 . . . . 0.39(9) ?
    C7 C2 S2 C1 . . . . -179.94(10) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C13 H13B O2 . 0.97 2.43 2.9923(17) 117 Y
    C22 H22B O4 . 0.97 2.38 3.0169(16) 123 Y
    C17 H17 O2 2_756 0.93 2.43 3.3267(16) 162 Y
    C25 H25 O4 2_655 0.93 2.51 3.2280(16) 134 Y
