##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'by teXsan'
_journal_date_recd_electronic     2005-03-01
_journal_date_accepted     2005-03-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      4
_journal_page_first     m679
_journal_page_last     m681
_journal_paper_category     EM
_publ_contact_author_name     'Professor Jin Mizuguchi'
_publ_contact_author_address
;
Department of Applied Physics
Graduate School of Engineering
Yokohama National University
Tokiwadai 79-5, Hodogaya-ku
Yokohama 240-850
Japan
;
_publ_contact_author_email     'mizu-j@ynu.ac.jp'
_publ_contact_author_fax     '+81-45-339-3369'
_publ_contact_author_phone     '+81-45-339-3369'
_publ_section_title
;
Bis[3,5-di-tert-butyl-2-hydroxybenzoato-κO]bis(dimethyl
sulfoxide-κO)zinc(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Makino, Takashi'
;
Department of Applied Physics
Graduate School of Engineering
Yokohama National University
Tokiwadai 79-5, Hodogaya-ku
Yokohama 240-850
Japan
;
    'Mizuguchi, Jin'
;
Department of Applied Physics
Graduate School of Engineering
Yokohama National University
Tokiwadai 79-5, Hodogaya-ku
Yokohama 240-850
Japan
;
data_I
_chemical_name_systematic
;
Bis[3,5-di-tert-butyl-2-hydroxybenzoato-\kO]bis(dimethyl sulfoxide-\kO)zinc(II)
;
_chemical_formula_moiety     'C34 H54 O8 S2 Zn '
_chemical_formula_sum     'C34 H54 O8 S2 Zn '
_chemical_formula_iupac     '[Zn (C15 H21 O3)2 (C2 H6 O S)2]'
_chemical_formula_weight     718.29
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/a'
_symmetry_space_group_name_Hall     '-P 2yab'
loop_
    _symmetry_equiv_pos_as_xyz
    x,y,z
    1/2-x,1/2+y,-z
    -x,-y,-z
    1/2+x,1/2-y,z
_cell_length_a     16.688(4)
_cell_length_b     12.946(3)
_cell_length_c     19.178(4)
_cell_angle_alpha     90
_cell_angle_beta     111.97(2)
_cell_angle_gamma     90
_cell_volume     3842.4(16)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     11185
_cell_measurement_theta_min     3.0
_cell_measurement_theta_max     67.9
_cell_measurement_temperature     93.2
_exptl_crystal_description     'platelet'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.100
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.02
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.245
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1536.0
_exptl_absorpt_coefficient_mu     2.265
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.743
_exptl_absorpt_correction_T_max     0.956
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method     '48 frames, Δ ω = 15°'
_diffrn_detector_area_resol_mean     10.00
_diffrn_reflns_number     24925
_diffrn_reflns_av_R_equivalents     0.175
_diffrn_reflns_theta_max     68.20
_diffrn_reflns_theta_full     68.20
_diffrn_measured_fraction_theta_max     0.8752
_diffrn_measured_fraction_theta_full     0.8752
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     21
_refine_special_details
;
Refinement using reflections with F² > -10.0 sigma(F²). The weighted
R-factor (wR) and goodness of fit (S) are based on F². R-factor (gt) are
based on F. The threshold expression of F² > 2.0 sigma(F²) is used only
for calculating R-factor (gt).
;
_reflns_number_total     6152
_reflns_number_gt     944
_reflns_threshold_expression     F²>2σ(F²)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_gt     0.0584
_refine_ls_wR_factor_ref     0.1703
_refine_ls_goodness_of_fit_ref     0.472
_refine_ls_number_reflns     6152
_refine_ls_number_parameters     399
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details     'w = 1/{[σ²(Fo²) + 2Fc²)/3]²}'
_refine_ls_shift/su_max     0.0027
_refine_diff_density_max     0.62
_refine_diff_density_min     -0.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
    'H' 'H' 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
    'O' 'O' 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
    'Zn' 'Zn' -1.549 0.678
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
    'S' 'S' 0.333 0.557
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO'
_computing_data_reduction     'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_structure_solution     'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement     'TEXSAN'
_computing_molecular_graphics     'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material     'TEXSAN'
loop_
    _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
    _atom_site_type_symbol
    Zn1 0.08349(9) 0.24440(10)
                             0.50940(8) 0.0588(5) Uani d . 1.00 . . Zn
    S1 -0.0444(2) 0.1178(3) 0.5560(2) 0.0690(10)
                                               Uani d . 1.00 . . S
    S2 0.1481(2) 0.4590(2) 0.5567(2) 0.0630(10)
                                              Uani d . 1.00 . . S
    O1 0.1604(6) 0.2541(9) 0.7952(5) 0.048(3) Uiso d P 0.65 A 1 O
    O1A 0.3150(10)
                 0.1050(10)
                          0.6670(10)
                                   0.044(4) Uiso d P 0.35 A 2 O
    O2 0.1046(5) 0.2648(6) 0.6576(4) 0.068(3) Uani d . 1.00 . . O
    O3 0.1777(5) 0.1848(6) 0.5954(4) 0.073(3) Uani d . 1.00 . . O
    O4 0.0747(5) 0.0729(6) 0.3068(4) 0.067(3) Uani d . 1.00 . . O
    O5 0.2008(4) 0.3036(6) 0.4539(4) 0.068(3) Uani d . 1.00 . . O
    O6 0.0913(5) 0.1929(5) 0.4147(4) 0.059(3) Uani d . 1.00 . . O
    O7 0.0676(5) 0.3959(5) 0.5109(4) 0.061(3) Uani d . 1.00 . . O
    O8 -0.0334(4) 0.1929(5) 0.4984(4) 0.064(3) Uani d . 1.00 . . O
    C1 0.1661(7) 0.2093(9) 0.6562(7) 0.050(4) Uani d . 1.00 . . C
    C2 0.2370(8) 0.1765(8) 0.7283(7) 0.056(4) Uani d . 1.00 . . C
    C3 0.3088(8) 0.1187(8) 0.7283(7) 0.048(4) Uani d . 1.00 . . C
    C4 0.3731(9) 0.0846(10) 0.7935(7) 0.062(5) Uani d . 1.00 . . C
    C5 0.3614(7) 0.1073(9) 0.8618(7) 0.064(4) Uani d . 1.00 . . C
    C6 0.2902(8) 0.1625(8) 0.8666(7) 0.058(4) Uani d . 1.00 . . C
    C7 0.2267(7) 0.1961(8) 0.7982(7) 0.057(4) Uani d . 1.00 . . C
    C8 0.4539(9) 0.0230(10)
                          0.7987(7) 0.087(6) Uani d . 1.00 . . C
    C9 0.4490(10)
                -0.0910(10)
                          0.8305(9) 0.059(4) Uiso d P 0.65 B 3 C
    C9A 0.430(3) -0.056(4) 0.740(3) 0.114(2) Uiso d P 0.35 B 4 C
    C10 0.5360(10)
                 0.077(2) 0.8380(10)
                                   0.088(4) Uiso d P 0.65 B 3 C
    C10A 0.526(2) 0.038(3) 0.883(2) 0.076(3) Uiso d P 0.35 B 4 C
    C11 0.4510(10)
                 -0.001(2) 0.7150(10)
                                    0.085(4) Uiso d P 0.65 B 3 C
    C11A 0.502(2) 0.106(3) 0.760(2) 0.073(3) Uiso d P 0.35 B 4 C
    C12 0.2772(9) 0.1830(10)
                           0.9436(6) 0.085(5) Uani d . 1.00 . . C
    C13 0.3550(10)
                 0.133(2) 1.0070(10)
                                   0.085(4) Uiso d P 0.65 C 5 C
    C13A 0.279(2) 0.082(3) 0.986(2) 0.076(3) Uiso d P 0.35 C 6 C
    C14 0.2830(10)
                 0.304(2) 0.9550(10)
                                   0.073(4) Uiso d P 0.65 C 5 C
    C14A 0.357(2) 0.237(3) 1.001(2) 0.078(3) Uiso d P 0.35 C 6 C
    C15 0.1900(10)
                 0.1370(10)
                          0.9390(10) 0.075(4) Uiso d P 0.65 C 5 C
    C15A 0.191(2) 0.247(3) 0.934(2) 0.075(3) Uiso d P 0.35 C 6 C
    C16 0.1566(8) 0.2410(10)
                           0.4074(6) 0.057(4) Uani d . 1.00 . . C
    C17 0.1768(7) 0.2115(9) 0.3404(7) 0.060(5) Uani d . 1.00 . . C
    C18 0.2383(7) 0.2704(9) 0.3266(5) 0.051(4) Uani d . 1.00 . . C
    C19 0.2578(7) 0.2550(10)
                           0.2628(6) 0.056(4) Uani d . 1.00 . . C
    C20 0.2135(8) 0.1740(10)
                           0.2139(7) 0.064(5) Uani d . 1.00 . . C
    C21 0.1509(9) 0.1125(10) 0.2235(7) 0.062(5) Uani d . 1.00 . . C
    C22 0.1332(7) 0.1328(9) 0.2911(7) 0.055(5) Uani d . 1.00 . . C
    C23 0.3254(8) 0.3134(10) 0.2417(7) 0.061(5) Uani d . 1.00 . . C
    C24 0.3661(8) 0.4003(10) 0.2979(7) 0.077(5) Uani d . 1.00 . . C
    C25 0.3972(7) 0.2442(10) 0.2419(5) 0.067(4) Uani d . 1.00 . . C
    C26 0.2827(7) 0.3662(9) 0.1662(8) 0.080(5) Uani d . 1.00 . . C
    C27 0.1017(9) 0.0260(10)
                           0.1693(7) 0.069(5) Uani d . 1.00 . . C
    C28 0.0052(9) 0.0440(10)
                           0.1397(7) 0.093(6) Uani d . 1.00 . . C
    C29 0.1278(10) -0.0810(10)
                             0.2049(7) 0.098(6) Uani d . 1.00 . . C
    C30 0.1267(8) 0.0306(9) 0.0989(7) 0.090(5) Uani d . 1.00 . . C
    C31 -0.0988(7) 0.1885(9) 0.6056(6) 0.076(5) Uani d . 1.00 . . C
    C32 -0.1322(7) 0.0389(8) 0.5015(7) 0.069(5) Uani d . 1.00 . . C
    C33 0.1177(7) 0.5225(8) 0.6260(6) 0.066(4) Uani d . 1.00 . . C
    C34 0.1434(7) 0.5670(9) 0.4969(6) 0.069(5) Uani d . 1.00 . . C
    H3 0.3129 0.1026 0.6814 0.0575 Uiso calc P 0.65 A 1 H
    H5 0.4043 0.0838 0.9074 0.0773 Uiso calc . 1.00 . . H
    H7 0.1770 0.2317 0.7984 0.0679 Uiso calc P 0.35 A 2 H
    H9a 0.3972 -0.1240 0.7992 0.0706 Uiso calc P 0.65 B 3 H
    H9b 0.4973 -0.1307 0.8305 0.0706 Uiso calc P 0.65 B 3 H
    H9c 0.4504 -0.0865 0.8803 0.0706 Uiso calc P 0.65 B 3 H
    H10a 0.5829 0.0336 0.8398 0.1053 Uiso calc P 0.65 B 3 H
    H10b 0.5379 0.1387 0.8113 0.1053 Uiso calc P 0.65 B 3 H
    H10c 0.5412 0.0941 0.8874 0.1053 Uiso calc P 0.65 B 3 H
    H11a 0.3990 -0.0359 0.6864 0.1021 Uiso calc P 0.65 B 3 H
    H11b 0.4547 0.0614 0.6902 0.1021 Uiso calc P 0.65 B 3 H
    H11c 0.4990 -0.0442 0.7181 0.1021 Uiso calc P 0.65 B 3 H
    H13a 0.3565 0.0608 0.9973 0.1021 Uiso calc P 0.65 C 5 H
    H13b 0.4073 0.1636 1.0076 0.1021 Uiso calc P 0.65 C 5 H
    H13c 0.3500 0.1429 1.0538 0.1021 Uiso calc P 0.65 C 5 H
    H14a 0.3375 0.3278 0.9575 0.0874 Uiso calc P 0.65 C 5 H
    H14b 0.2385 0.3362 0.9141 0.0874 Uiso calc P 0.65 C 5 H
    H14c 0.2754 0.3207 1.0006 0.0874 Uiso calc P 0.65 C 5 H
    H15a 0.1827 0.1490 0.9851 0.0898 Uiso calc P 0.65 C 5 H
    H15b 0.1445 0.1693 0.8991 0.0898 Uiso calc P 0.65 C 5 H
    H15c 0.1896 0.0650 0.9298 0.0898 Uiso calc P 0.65 C 5 H
    H9Aa 0.4002 -0.1107 0.7533 0.1368 Uiso calc P 0.35 B 4 H
    H9Ab 0.3928 -0.0268 0.6935 0.1368 Uiso calc P 0.35 B 4 H
    H9Ac 0.4802 -0.0826 0.7345 0.1368 Uiso calc P 0.35 B 4 H
    H10Aa 0.5114 -0.0045 0.9174 0.0914 Uiso calc P 0.35 B 4 H
    H10Ab 0.5813 0.0177 0.8840 0.0914 Uiso calc P 0.35 B 4 H
    H10Ac 0.5280 0.1079 0.8981 0.0914 Uiso calc P 0.35 B 4 H
    H11Aa 0.5494 0.0735 0.7538 0.0874 Uiso calc P 0.35 B 4 H
    H11Ab 0.4616 0.1286 0.7131 0.0874 Uiso calc P 0.35 B 4 H
    H11Ac 0.5219 0.1643 0.7928 0.0874 Uiso calc P 0.35 B 4 H
    H13Aa 0.2734 0.0978 1.0329 0.0911 Uiso calc P 0.35 C 6 H
    H13Ab 0.2320 0.0395 0.9571 0.0911 Uiso calc P 0.35 C 6 H
    H13Ac 0.3317 0.0473 0.9956 0.0911 Uiso calc P 0.35 C 6 H
    H14Aa 0.4067 0.1959 1.0091 0.0939 Uiso calc P 0.35 C 6 H
    H14Ab 0.3644 0.3024 0.9811 0.0939 Uiso calc P 0.35 C 6 H
    H14Ac 0.3488 0.2469 1.0466 0.0939 Uiso calc P 0.35 C 6 H
    H15Aa 0.1904 0.2625 0.9826 0.0905 Uiso calc P 0.35 C 6 H
    H15Ab 0.1894 0.3090 0.9078 0.0905 Uiso calc P 0.35 C 6 H
    H15Ac 0.1413 0.2063 0.9072 0.0905 Uiso calc P 0.35 C 6 H
    H18 0.2680 0.3228 0.3614 0.0607 Uiso calc . 1.00 . . H
    H20 0.2282 0.1604 0.1714 0.0768 Uiso calc . 1.00 . . H
    H24a 0.3919 0.3721 0.3470 0.0928 Uiso calc . 1.00 . . H
    H24b 0.3227 0.4485 0.2968 0.0928 Uiso calc . 1.00 . . H
    H24c 0.4089 0.4342 0.2848 0.0928 Uiso calc . 1.00 . . H
    H25a 0.4386 0.2833 0.2302 0.0806 Uiso calc . 1.00 . . H
    H25b 0.3746 0.1914 0.2053 0.0806 Uiso calc . 1.00 . . H
    H25c 0.4238 0.2137 0.2902 0.0806 Uiso calc . 1.00 . . H
    H26a 0.2404 0.4134 0.1688 0.0963 Uiso calc . 1.00 . . H
    H26b 0.3251 0.4024 0.1539 0.0963 Uiso calc . 1.00 . . H
    H26c 0.2560 0.3158 0.1287 0.0963 Uiso calc . 1.00 . . H
    H28a -0.0081 0.1066 0.1117 0.1117 Uiso calc . 1.00 . . H
    H28b -0.0136 0.0489 0.1807 0.1117 Uiso calc . 1.00 . . H
    H28c -0.0234 -0.0118 0.1081 0.1117 Uiso calc . 1.00 . . H
    H29a 0.1877 -0.0912 0.2164 0.1179 Uiso calc . 1.00 . . H
    H29b 0.1162 -0.0847 0.2497 0.1179 Uiso calc . 1.00 . . H
    H29c 0.0955 -0.1321 0.1706 0.1179 Uiso calc . 1.00 . . H
    H30a 0.1097 0.0952 0.0744 0.1078 Uiso calc . 1.00 . . H
    H30b 0.1874 0.0226 0.1140 0.1078 Uiso calc . 1.00 . . H
    H30c 0.0981 -0.0236 0.0654 0.1078 Uiso calc . 1.00 . . H
    H31a -0.0644 0.2458 0.6304 0.0911 Uiso calc . 1.00 . . H
    H31b -0.1529 0.2124 0.5710 0.0911 Uiso calc . 1.00 . . H
    H31c -0.1079 0.1447 0.6417 0.0911 Uiso calc . 1.00 . . H
    H32a -0.1820 0.0807 0.4783 0.0829 Uiso calc . 1.00 . . H
    H32b -0.1437 -0.0107 0.5330 0.0829 Uiso calc . 1.00 . . H
    H32c -0.1181 0.0045 0.4638 0.0829 Uiso calc . 1.00 . . H
    H33a 0.1641 0.5645 0.6568 0.0792 Uiso calc . 1.00 . . H
    H33b 0.0684 0.5645 0.6017 0.0792 Uiso calc . 1.00 . . H
    H33c 0.1044 0.4723 0.6562 0.0792 Uiso calc . 1.00 . . H
    H34a 0.1912 0.6114 0.5210 0.0833 Uiso calc . 1.00 . . H
    H34b 0.0911 0.6039 0.4873 0.0833 Uiso calc . 1.00 . . H
    H34c 0.1455 0.5431 0.4508 0.0833 Uiso calc . 1.00 . . H
    H1O 0.1191 0.2751 0.7480 0.0576 Uiso calc P 0.65 A 1 H
    H1O' 0.2708 0.1285 0.6220 0.0532 Uiso calc P 0.35 A 2 H
    H4O 0.0629 0.0857 0.3508 0.0798 Uiso calc . 1.00 . . H
_geom_special_details
;
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn1 O3 . . 1.962(8) yes
    Zn1 O6 . . 1.984(7) yes
    Zn1 O7 . . 1.981(6) yes
    Zn1 O8 . . 1.997(6) yes
    S1 O8 . . 1.533(6) no
    S1 C31 . . 1.790(10)
                       no
    S1 C32 . . 1.770(10)
                       no
    S2 O7 . . 1.535(7) no
    S2 C33 . . 1.790(10)
                       no
    S2 C34 . . 1.790(10)
                       no
    O1 C7 . . 1.320(10)
                      yes
    O1 H1O . . 0.950 no
    O1A C3 . . 1.24(2) no
    O1A H1O' . . 0.950 no
    O2 C1 . . 1.260(10)
                      yes
    O3 C1 . . 1.290(10)
                      yes
    O4 C22 . . 1.370(10)
                       yes
    O4 H4O . . 0.950 no
    O5 C16 . . 1.220(10)
                       yes
    O6 C16 . . 1.310(10)
                       yes
    C1 C2 . . 1.510(10)
                      no
    C2 C3 . . 1.410(10)
                      no
    C2 C7 . . 1.440(10)
                      no
    C3 C4 . . 1.380(10)
                      no
    C3 H3 . . 0.950 no
    C4 C5 . . 1.430(10)
                      no
    C4 C8 . . 1.53(2) no
    C5 C6 . . 1.420(10)
                      no
    C5 H5 . . 0.950 no
    C6 C7 . . 1.410(10)
                      no
    C6 C12 . . 1.590(10)
                       no
    C7 H7 . . 0.950 no
    C8 C9 . . 1.62(2) no
    C8 C9A . . 1.47(5) no
    C8 C10 . . 1.47(2) no
    C8 C10A . . 1.63(4) no
    C8 C11 . . 1.63(2) no
    C8 C11A . . 1.66(4) no
    C9 H9a . . 0.950 no
    C9 H9b . . 0.950 no
    C9 H9c . . 0.950 no
    C9A H9Aa . . 0.950 no
    C9A H9Ab . . 0.950 no
    C9A H9Ac . . 0.950 no
    C10 H10a . . 0.950 no
    C10 H10b . . 0.950 no
    C10 H10c . . 0.950 no
    C10A H10Aa . . 0.950 no
    C10A H10Ab . . 0.950 no
    C10A H10Ac . . 0.950 no
    C11 H11a . . 0.950 no
    C11 H11b . . 0.950 no
    C11 H11c . . 0.950 no
    C11A H11Aa . . 0.950 no
    C11A H11Ab . . 0.950 no
    C11A H11Ac . . 0.950 no
    C12 C13 . . 1.55(2) no
    C12 C13A . . 1.53(3) no
    C12 C14 . . 1.58(2) no
    C12 C14A . . 1.54(3) no
    C12 C15 . . 1.54(2) no
    C12 C15A . . 1.61(3) no
    C13 H13a . . 0.950 no
    C13 H13b . . 0.950 no
    C13 H13c . . 0.950 no
    C13A H13Aa . . 0.950 no
    C13A H13Ab . . 0.950 no
    C13A H13Ac . . 0.950 no
    C14 H14a . . 0.950 no
    C14 H14b . . 0.950 no
    C14 H14c . . 0.950 no
    C14A H14Aa . . 0.950 no
    C14A H14Ab . . 0.950 no
    C14A H14Ac . . 0.950 no
    C15 H15a . . 0.950 no
    C15 H15b . . 0.950 no
    C15 H15c . . 0.950 no
    C15A H15Aa . . 0.950 no
    C15A H15Ab . . 0.950 no
    C15A H15Ac . . 0.950 no
    C16 C17 . . 1.500(10)
                        no
    C17 C18 . . 1.380(10)
                        no
    C17 C22 . . 1.400(10)
                        no
    C18 C19 . . 1.390(10)
                        no
    C18 H18 . . 0.950 no
    C19 C20 . . 1.420(10)
                        no
    C19 C23 . . 1.530(10)
                        no
    C20 C21 . . 1.380(10)
                        no
    C20 H20 . . 0.950 no
    C21 C22 . . 1.460(10)
                        no
    C21 C27 . . 1.54(2) no
    C23 C24 . . 1.530(10)
                        no
    C23 C25 . . 1.490(10)
                        no
    C23 C26 . . 1.520(10)
                        no
    C24 H24a . . 0.950 no
    C24 H24b . . 0.950 no
    C24 H24c . . 0.950 no
    C25 H25a . . 0.950 no
    C25 H25b . . 0.950 no
    C25 H25c . . 0.950 no
    C26 H26a . . 0.950 no
    C26 H26b . . 0.950 no
    C26 H26c . . 0.950 no
    C27 C28 . . 1.510(10)
                        no
    C27 C29 . . 1.53(2) no
    C27 C30 . . 1.560(10)
                        no
    C28 H28a . . 0.950 no
    C28 H28b . . 0.950 no
    C28 H28c . . 0.950 no
    C29 H29a . . 0.950 no
    C29 H29b . . 0.950 no
    C29 H29c . . 0.950 no
    C30 H30a . . 0.950 no
    C30 H30b . . 0.950 no
    C30 H30c . . 0.950 no
    C31 H31a . . 0.950 no
    C31 H31b . . 0.950 no
    C31 H31c . . 0.950 no
    C32 H32a . . 0.950 no
    C32 H32b . . 0.950 no
    C32 H32c . . 0.950 no
    C33 H33a . . 0.950 no
    C33 H33b . . 0.950 no
    C33 H33c . . 0.950 no
    C34 H34a . . 0.950 no
    C34 H34b . . 0.950 no
    C34 H34c . . 0.950 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    O1 C11A 3.06(4) . 4_455 ?
    O1 C10 3.31(2) . 4_455 ?
    O1A C31 3.44(2) . 4_555 ?
    O1A C34 3.49(2) . 2_546 ?
    O2 C11A 3.49(4) . 4_455 ?
    O3 C32 3.370(10)
                   . 3_556 ?
    O4 C24 3.440(10)
                   . 4_455 ?
    O5 C32 3.290(10)
                   . 4_555 ?
    O5 C31 3.520(10)
                   . 4_555 ?
    O6 C32 3.350(10)
                   . 3_556 ?
    O7 C33 3.390(10)
                   . 3_566 ?
    O7 O7 3.440(10)
                  . 3_566 ?
    O7 C34 3.500(10)
                   . 3_566 ?
    C9A C18 3.44(5) . 2_546 ?
    C9A C17 3.54(5) . 2_546 ?
    C10 C15A 3.42(4) . 4_555 ?
    C10A C13 3.18(4) . 3_657 ?
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O3 Zn1 O6 . . . 109.4(3) yes
    O3 Zn1 O7 . . . 116.5(3) yes
    O3 Zn1 O8 . . . 113.7(3) yes
    O6 Zn1 O7 . . . 113.7(3) yes
    O6 Zn1 O8 . . . 100.8(3) yes
    O7 Zn1 O8 . . . 101.6(3) yes
    O8 S1 C31 . . . 106.2(5) no
    O8 S1 C32 . . . 103.6(5) no
    C31 S1 C32 . . . 97.8(5) no
    O7 S2 C33 . . . 103.8(4) no
    O7 S2 C34 . . . 103.3(5) no
    C33 S2 C34 . . . 99.2(5) no
    C7 O1 H1O . . . 120.0 no
    C3 O1A H1O' . . . 120.0 no
    Zn1 O3 C1 . . . 108.6(7) yes
    C22 O4 H4O . . . 120.0 no
    Zn1 O6 C16 . . . 106.2(7) yes
    Zn1 O7 S2 . . . 116.2(4) no
    Zn1 O8 S1 . . . 120.7(4) no
    O2 C1 O3 . . . 123.0(10)
                          no
    O2 C1 C2 . . . 120.0(10)
                          ?
    O3 C1 C2 . . . 115.0(10)
                          no
    C1 C2 C3 . . . 121.0(10)
                          no
    C1 C2 C7 . . . 118.0(10)
                          no
    C3 C2 C7 . . . 119.0(10)
                          no
    O1A C3 C2 . . . 116.0(10)
                           no
    O1A C3 C4 . . . 120.0(10)
                           no
    C2 C3 C4 . . . 122.0(10)
                          no
    C2 C3 H3 . . . 118.6 no
    C4 C3 H3 . . . 118.6 no
    C3 C4 C5 . . . 115.0(10)
                          no
    C3 C4 C8 . . . 126.0(10)
                          no
    C5 C4 C8 . . . 117.0(10)
                          no
    C4 C5 C6 . . . 124.0(10)
                          no
    C4 C5 H5 . . . 117.6 no
    C6 C5 H5 . . . 117.6 no
    C5 C6 C7 . . . 116.0(10)
                          no
    C5 C6 C12 . . . 123.0(10)
                           no
    C7 C6 C12 . . . 119.0(10)
                           no
    O1 C7 C2 . . . 116.0(10)
                          no
    O1 C7 C6 . . . 122.0(10)
                          no
    C2 C7 C6 . . . 120.0(10)
                          no
    C2 C7 H7 . . . 119.9 no
    C6 C7 H7 . . . 119.9 no
    C4 C8 C9 . . . 109.0(10)
                          no
    C4 C8 C9A . . . 109(2) no
    C4 C8 C10 . . . 114.0(10)
                           no
    C4 C8 C10A . . . 108.0(10)
                            no
    C4 C8 C11 . . . 109.0(10)
                           no
    C4 C8 C11A . . . 101.0(10)
                            no
    C9 C8 C10 . . . 114.0(10)
                           no
    C9 C8 C11 . . . 101.0(10)
                           no
    C9A C8 C10A . . . 137(2) no
    C9A C8 C11A . . . 98(2) no
    C10 C8 C11 . . . 105.0(10)
                            no
    C10A C8 C11A . . . 93.0(10)
                             no
    C6 C12 C13 . . . 106.0(10)
                            no
    C6 C12 C13A . . . 111.0(10)
                             no
    C6 C12 C14 . . . 105.0(10)
                            no
    C6 C12 C14A . . . 110.0(10)
                             no
    C6 C12 C15 . . . 109.0(10)
                            no
    C6 C12 C15A . . . 114.0(10)
                             no
    C13 C12 C14 . . . 108.0(10)
                             no
    C13 C12 C15 . . . 112.0(10)
                             no
    C13A C12 C14A . . . 99(2) no
    C13A C12 C15A . . . 109(2) no
    C14 C12 C15 . . . 113.0(10)
                             no
    C14A C12 C15A . . . 110(2) no
    O5 C16 O6 . . . 122.0(10)
                           ?
    O5 C16 C17 . . . 121.0(10)
                            no
    O6 C16 C17 . . . 115.0(10)
                            no
    C16 C17 C18 . . . 116.0(10)
                             no
    C16 C17 C22 . . . 122.0(10)
                             no
    C18 C17 C22 . . . 120.0(10)
                             no
    C17 C18 C19 . . . 121.0(10)
                             no
    C17 C18 H18 . . . 119.2 no
    C19 C18 H18 . . . 119.2 no
    C18 C19 C20 . . . 116.0(10)
                             no
    C18 C19 C23 . . . 126.0(10)
                             no
    C20 C19 C23 . . . 116.0(10)
                             no
    C19 C20 C21 . . . 124.0(10)
                             no
    C19 C20 H20 . . . 117.6 no
    C21 C20 H20 . . . 117.6 no
    C20 C21 C22 . . . 115.0(10)
                             no
    C20 C21 C27 . . . 124.0(10)
                             no
    C22 C21 C27 . . . 119.0(10)
                             no
    O4 C22 C17 . . . 119.0(10)
                            no
    O4 C22 C21 . . . 119.0(10)
                            no
    C17 C22 C21 . . . 120.0(10)
                             no
    C19 C23 C24 . . . 110.0(10)
                             no
    C19 C23 C25 . . . 111.0(10)
                             no
    C19 C23 C26 . . . 110.2(10) no
    C24 C23 C25 . . . 107.2(10) no
    C24 C23 C26 . . . 105.0(10)
                             no
    C25 C23 C26 . . . 111.0(10)
                             no
    C23 C24 H24a . . . 109.5 no
    C23 C24 H24b . . . 109.5 no
    C23 C24 H24c . . . 109.5 no
    H24a C24 H24b . . . 109.5 no
    H24a C24 H24c . . . 109.5 no
    H24b C24 H24c . . . 109.5 no
    C23 C25 H25a . . . 109.5 no
    C23 C25 H25b . . . 109.5 no
    C23 C25 H25c . . . 109.5 no
    H25a C25 H25b . . . 109.5 no
    H25a C25 H25c . . . 109.5 no
    H25b C25 H25c . . . 109.5 no
    C23 C26 H26a . . . 109.5 no
    C23 C26 H26b . . . 109.5 no
    C23 C26 H26c . . . 109.5 no
    H26a C26 H26b . . . 109.5 no
    H26a C26 H26c . . . 109.5 no
    H26b C26 H26c . . . 109.5 no
    C21 C27 C28 . . . 111.0(10)
                             no
    C21 C27 C29 . . . 111.0(10)
                             no
    C21 C27 C30 . . . 108.0(10)
                             no
    C28 C27 C29 . . . 112.0(10)
                             no
    C28 C27 C30 . . . 105.0(10)
                             no
    C29 C27 C30 . . . 107.1(10) no
    C27 C28 H28a . . . 109.5 no
    C27 C28 H28b . . . 109.5 no
    C27 C28 H28c . . . 109.5 no
    H28a C28 H28b . . . 109.5 no
    H28a C28 H28c . . . 109.5 no
    H28b C28 H28c . . . 109.5 no
    C27 C29 H29a . . . 109.5 no
    C27 C29 H29b . . . 109.5 no
    C27 C29 H29c . . . 109.5 no
    H29a C29 H29b . . . 109.5 no
    H29a C29 H29c . . . 109.5 no
    H29b C29 H29c . . . 109.5 no
    C27 C30 H30a . . . 109.5 no
    C27 C30 H30b . . . 109.5 no
    C27 C30 H30c . . . 109.5 no
    H30a C30 H30b . . . 109.5 no
    H30a C30 H30c . . . 109.5 no
    H30b C30 H30c . . . 109.5 no
    S1 C31 H31a . . . 109.5 no
    S1 C31 H31b . . . 109.5 no
    S1 C31 H31c . . . 109.5 no
    H31a C31 H31b . . . 109.5 no
    H31a C31 H31c . . . 109.5 no
    H31b C31 H31c . . . 109.5 no
    S1 C32 H32a . . . 109.5 no
    S1 C32 H32b . . . 109.5 no
    S1 C32 H32c . . . 109.5 no
    H32a C32 H32b . . . 109.5 no
    H32a C32 H32c . . . 109.5 no
    H32b C32 H32c . . . 109.5 no
    S2 C33 H33a . . . 109.5 no
    S2 C33 H33b . . . 109.5 no
    S2 C33 H33c . . . 109.5 no
    H33a C33 H33b . . . 109.5 no
    H33a C33 H33c . . . 109.5 no
    H33b C33 H33c . . . 109.5 no
    S2 C34 H34a . . . 109.5 no
    S2 C34 H34b . . . 109.5 no
    S2 C34 H34c . . . 109.5 no
    H34a C34 H34b . . . 109.5 no
    H34a C34 H34c . . . 109.5 no
    H34b C34 H34c . . . 109.5 no
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
    O1 H1O O2 . 0.95 1.66 2.450(10)
                                  138 yes
    O1A H1O' O3 . 0.95 1.62 2.410(10)
                                    140 yes
    O4 H4O O6 . 0.95 1.79 2.520(10)
                                  131 yes
