Supplementary Material (ESI) for Organic & Biomolecular Chemistry
  This journal is (c) The Royal Society of Chemistry 2006


================ Signature=============================================
Drs. A. Meetsma, Crystal Structure Center, Chemical Physics
Materials Science Center, University of Groningen.
Nijenborgh 4, NL-9747 AG GRONINGEN, The Netherlands.
Tel. : (+31)-50-3634368 || (+31)-50-3634423
FAX : (+31)-50-3634441
Office : 5118-0037 || 5118-0036 E-mail : A.Meetsma@rug.nl
Internet: http://ssc.fmns.rug.nl
========================================================================


# CIF-file generated for C44H48O10S2 CP472

#==============================================================================
data_global
#==============================================================================

# 0. AUDIT DETAILS

_audit_creation_date 1999-03-03
_audit_creation_method 'PLATON <TABLE ACC> option'
_audit_update_record
;
 ?
;

#===============================================================================

# 1. SUBMISSION DETAILS

# Name and address of author for correspondence
_publ_contact_author_name
;
   Drs. A. Meetsma
;
_publ_contact_author_address
;
     Crystal Structure Center,
     Chemical Physics,
     Materials Science Center,
     Groningen University,
     Nijenborgh 4,
     NL-9747 AG Groningen,
     The Netherlands.
;
_publ_contact_author_email A.Meetsma@rug.nl
_publ_contact_author_fax '+31 50 3634441'
_publ_contact_author_phone '+31 50 3634368'

_publ_requested_journal 'OBC'
# Publication choise FI FM FO CI CM CO AD
_publ_requested_category ?
_publ_requested_coeditor_name ?

_publ_contact_letter # Include date of submission
;
 Date of submission : 2006-04-05


 Consider this CIF submission for depostion of the
 Xray-structure of a manuscript to be submitted to : OBC
  (Our Code : CP472)
;

#===============================================================================

# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)

_journal_date_recd_electronic ?

_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?

_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?

_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_coeditor_notes
; ?
;

_journal_techeditor_code ?
_journal_techeditor_notes
; ?
;

_journal_coden_ASTM ?
_journal_name_full ?
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?


_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?


#===============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
 ?
;
_publ_section_title_footnote
;
 ?
;

# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.


loop_
_publ_author_name
_publ_author_address

  'Meetsma, Auke'

;
     Crystal Structure Center,
     Chemical Physics,
     Materials Science Center,
     Groningen University,
     Nijenborgh 4,
     NL-9747 AG Groningen,
     The Netherlands.
;

#===============================================================================

# 4. TEXT

_publ_section_synopsis
;
 ?
;
_publ_section_abstract
;
 ?
;

# Insert blank lines between paragraphs

_publ_section_comment
;
 ?
;
_publ_section_exptl_prep
;
 ?
;
_publ_section_exptl_refinement
;
 Refinement was complicated (frustrated) by a disorder problem: 
from the solution it was clear that the ?long crown ether side?,
 C27---C38, was highly disordered. The electron density of these 
atoms appeared to be spread out, indicating conformational disorder,
 which is in line with the weak scattering power of the crystals 
investigated (probably dynamic disorder, which means that the smeared
 electron density is due to fluctuations of the atomic positions within
 each unit cell). Refinements on these site occupancy factors did not
 converge, so ultimately bond restraints were used in the refinement 
with resulted in unrealistic displacement parameters for these positions.
 This fact suggests the major disorder problem with the structure is 
related to several possible conformations of the long crown ring.



The final difference Fourier map showed a few peaks of max. 1.87 e/\%A3^^
  in the neighborhood of the highly disordered crown ether ring. 
No other significant peaks having chemical meaning above the general
 background were observed in the final difference Fourier syntheses.

;

# Insert blank lines between references

_publ_section_references
;

 Beurskens, P.T., Beurskens, G., Bosman, W.P., Gelder, R. de
   Garc\'ia-Granda, S., Gould, R.O., Isra\"el, R. & Smits, J.M.M. &
   (1997) The DIRDIF97 program system,
   Technical Report of the Crystallography Laboratory,
   University of Nijmegen, The Netherlands.

 Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410.


 Bolhuis, F. van (1971). J. Appl. Cryst. 4, 263-264.

 Bondi, A. (1964). J. Phys. Chem. 68, 441-451.

 Burnett, M.N. & Johnson, C.K. (1996). ORTEP. Report ORNL-6895. Oak Ridge
   National Laboratory, Tennessee.

 Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96.

 Enraf-Nonius (1994). CAD4-UNIX Software. Version 5.1
   Utrecht modified version October 1994.
   Enraf-Nonius, Delft, The Netherlands.

 International Tables for Crystallography (1983). Vol. A.
   Space-group symmetry, edited by T. Hahn. Dordrecht: Reidel.
   (Present distributor Kluwer Academic Publishers, Dordrecht).


 International Tables for Crystallography (1992). Vol. C.
   Edited by A.J.C Wilson, Kluwer Academic Publishers,
   Dordrecht, The Netherlands.

 Le Page, Y. (1987). J. Appl. Cryst. 20, 264-269.

 Le Page, Y. (1988). J. Appl. Cryst. 21, 983-984.


 Meetsma, A. (1996). Extended version of the program PLUTO.
   Groningen University, The Netherlands. (unpublished).


 Sheldrick, G.M. (1997). SHELXL-97. Program for the Refinement
  of Crystal Structures, University of G\\"ottingen, Germany.

 Spek, A.L. (1987). Acta Cryst. C43, 1233-1235.

 Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579.

 Spek, A.L. (1990). Acta Cryst. A46, C-34.

 Spek, A.L. (1997). HELENA, Program for Data Reduction, Utrecht
   University, The Netherlands.

 Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66.

;


_publ_section_figure_captions
;
  Fig. 1 PLUTO drawing of the molecule illustrating the puckering
             and the adopted numbering scheme.

  Fig. 2 Molecular packing viewed down unit cell axes.

  Fig. 3 Perspective ORTEP drawing of the title compound.
          All non-hydrogen atoms are represented by thermal vibrational
          ellipsoids drawn to encompass 50% of the electron density.
          The hydrogen atoms are drawn with an arbitrary radius.
;
_publ_section_acknowledgements
;
 ?
;

#===============================================================================

data_c44h48o1

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
;
 ?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety
'C44 H48 O10 S2'
_chemical_formula_structural ?
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_sum
'C44 H48 O10 S2'
_chemical_formula_weight 800.99
_chemical_compound_source 'by syntheses / see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 S S .1246 .1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 O O .0106 .0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 H H .0000 .0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 C C .0033 .0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 21/a'

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 20.617(1)
_cell_length_b 9.336(1)
_cell_length_c 20.742(2)
_cell_angle_alpha 90
_cell_angle_beta 95.882(6)
_cell_angle_gamma 90
_cell_volume 3971.4(6)
_cell_formula_units_Z 4
_cell_measurement_temperature 130
_cell_measurement_reflns_used 22
_cell_measurement_theta_min 14.96
_cell_measurement_theta_max 20.21
_cell_special_details
;
 Unit cell parameters (Duisenberg, 1992) and orientation matrix were determined
 from a least-squares treatment of SET4 (de Boer & Duisenberg, 1984) setting.
 Reduced cell calculations did not indicate any higher metric lattice symmetry
 and examination of the final atomic coordinates of the structure did not yield
 extra symmetry elements (Spek, 1988; Le Page 1987, 1988)
;

_exptl_crystal_description needle
_exptl_crystal_colour 'light yellow'
_exptl_crystal_size_max 0.50
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.07
_exptl_crystal_size_rad ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.340
_exptl_crystal_density_method ?
_exptl_crystal_F_000 1696
_exptl_absorpt_coefficient_mu .19
_exptl_crystal_density_meas_temp ?
_exptl_absorpt_correction_type ?
_exptl_absorpt_process_details ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature 130
_diffrn_radiation_wavelength .71073
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_source 'fine focus sealed Philips Mo tube '
_diffrn_radiation_monochromator 'perpendicular mounted graphite'
_diffrn_radiation_detector
;
     scintillation NaI crystal with photomultiplier
;
_diffrn_measurement_device_type
;
     Enraf Nonius CAD-4F diffractometer
;

_diffrn_measurement_method '\w/2\q'

_diffrn_special_details
;
 Crystal into the cold nitrogen stream of the low-temperature unit
   (Bolhuis, 1971), on an Enraf-Nonius CAD-4F diffractometer.
   Graphite-monochromated Mo K\a radiation,
   \w/2\q scan, \D\w = (1.00 + 0.34 tg \q)\%.
;
_diffrn_detector_area_resol_mean ?

_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 180
_diffrn_standards_decay_% 1.0

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 ? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number 7158
_diffrn_reflns_av_R_equivalents 0.0331
_diffrn_reflns_av_sigmaI/netI 0.0586
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_limit_l_max 0
_diffrn_reflns_theta_min 1.97
_diffrn_reflns_theta_max 24.98
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization effects, scale
 variation, but not for absorption and reduced to F~o~^2^
;

# number of unique reflections
_reflns_number_total 6952
_reflns_number_gt 4456
_reflns_threshold_expression >2sigma(I)


_computing_data_collection 'CAD4-UNIX Software Version 5.1, 1994'
_computing_cell_refinement 'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_reduction 'HELENA (Spek, 1993)'
_computing_structure_solution
;
 DIRDIF-97 (Beurskens et al., 1997)
;
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 1997)
 ORTEP (Burnett et al., 1996)
 PLATON (Spek, 1994, 1996)
;
_computing_publication_material 'PLATON (Spek, 1990)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details
;
 Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement. R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.1984P)^2^+9.9659P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 6952
_refine_ls_number_parameters 506
_refine_ls_number_restraints 21
_refine_ls_R_factor_all 0.1665
_refine_ls_R_factor_gt 0.1148
_refine_ls_wR_factor_ref 0.3425
_refine_ls_wR_factor_gt 0.3048
_refine_ls_goodness_of_fit_ref 1.090
_refine_ls_restrained_S_all 1.100
_refine_ls_shift/su_max 0.714
_refine_ls_shift/su_mean 0.001

_refine_diff_density_max 1.874
_refine_diff_density_min -.903
_refine_diff_density_rms .124

#===============================================================================

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
 S1 Uani .18932(7) .08816(15) .35517(8) 1.000 .0315(5)
 S2 Uani .33014(8) .69771(18) .22548(10) 1.000 .0407(6)
 O1 Uani .1536(2) .6357(4) .4884(2) 1.000 .0331(14)
 O2 Uani .08262(19) .9209(4) .4609(2) 1.000 .0313(14)
 O3 Uani -.0206(2) .7966(5) .3627(2) 1.000 .0397(14)
 O4 Uani .05121(19) .6789(5) .2635(2) 1.000 .0360(14)
 O5 Uani .2752(4) .0647(9) .0876(5) 1.000 .132(4)
 O6 Uani .3517(6) .019(2) -.0300(5) 1.000 .265(11)
 O7 Uani .4827(14) .1905(11) -.0477(5) 1.000 .36(2)
 O8 Uani .5751(5) .295(2) .0357(12) 1.000 .314(15)
 O9 Uani .5605(6) .3375(14) .2074(5) 1.000 .171(6)
 O10 Uani .5051(2) .2216(5) .3052(3) 1.000 .0480(17)
 C1 Uani .2602(3) .3569(6) .3256(3) 1.000 .0239(17)
 C2 Uani .2168(3) .3745(6) .3770(3) 1.000 .0229(17)
 C3 Uani .1807(3) .2552(6) .3936(3) 1.000 .0269(17)
 C4 Uani .1357(3) .2681(6) .4391(3) 1.000 .0278(17)
 C5 Uani .1280(3) .3966(6) .4696(3) 1.000 .0300(17)
 C6 Uani .1657(3) .5145(6) .4549(3) 1.000 .0272(17)
 C7 Uani .2104(3) .5027(6) .4103(3) 1.000 .0240(17)
 C8 Uani .1799(3) .7689(6) .4681(3) 1.000 .0310(19)
 C9 Uani .1434(3) .8893(6) .4966(3) 1.000 .0309(17)
 C10 Uani .0302(3) .8273(7) .4725(3) 1.000 .035(2)
 C11 Uani -.0269(3) .8591(8) .4231(3) 1.000 .039(2)
 C12 Uani .0097(3) .8841(7) .3187(3) 1.000 .0358(19)
 C13 Uani .0091(3) .8013(7) .2562(3) 1.000 .037(2)
 C14 Uani .1160(3) .6951(6) .2577(3) 1.000 .0272(17)
 C15 Uani .1448(3) .8214(6) .2404(3) 1.000 .0299(19)
 C16 Uani .2112(3) .8209(6) .2310(3) 1.000 .0316(19)
 C17 Uani .2474(3) .6967(7) .2402(3) 1.000 .0306(17)
 C18 Uani .2189(3) .5714(6) .2626(3) 1.000 .0242(17)
 C19 Uani .1529(3) .5720(6) .2693(3) 1.000 .0245(17)
 C20 Uani .2601(3) .4409(6) .2728(3) 1.000 .0248(17)
 C21 Uani .2996(3) .4116(6) .2190(3) 1.000 .0277(17)
 C22 Uani .3339(3) .5227(7) .1925(3) 1.000 .0371(19)
 C23 Uani .3707(4) .4977(9) .1421(4) 1.000 .054(3)
 C24 Uani .3725(4) .3634(10) .1147(4) 1.000 .059(3)
 C25 Uani .3373(4) .2528(8) .1382(3) 1.000 .044(2)
 C26 Uani .3008(3) .2760(7) .1897(3) 1.000 .0325(19)
 C27 Uani .3383(4) .1032(9) .1090(4) 1.000 .059(3)
 C28 Uani .2705(8) -.0553(19) .0421(10) 1.000 .243(15)
 C29 Uani .2862(6) -.022(2) -.0282(7) 1.000 .193(11)
 C30 Uani .3631(9) .080(3) -.0906(6) 1.000 .28(2)
 C31 Uani .4361(7) .108(3) -.0857(7) 1.000 .212(14)
 C32 Uani .480(2) .337(2) -.0594(13) 1.000 1.02(11)
 C33 Uani .5090(8) .331(3) .0106(9) 1.000 .231(15)
 C34 Uani .6003(16) .329(3) .0997(9) 1.000 .37(3)
 C35 Uani .6083(14) .2835(19) .1699(8) 1.000 .54(4)
 C36 Uani .5083(10) .2861(19) .1794(11) 1.000 .38(2)
 C37 Uani .4987(4) .1835(9) .2383(4) 1.000 .052(3)
 C38 Uani .4814(3) .1167(8) .3440(4) 1.000 .045(2)
 C39 Uani .4085(3) .1095(7) .3418(3) 1.000 .0338(19)
 C40 Uani .3777(3) -.0222(7) .3507(3) 1.000 .0361(19)
 C41 Uani .3117(3) -.0285(7) .3557(3) 1.000 .036(2)
 C42 Uani .2739(3) .0954(6) .3487(3) 1.000 .0280(17)
 C43 Uani .3035(3) .2263(6) .3354(3) 1.000 .0244(17)
 C44 Uani .3704(3) .2312(7) .3338(3) 1.000 .0300(17)
 H4 Uiso .11034 .18770 .44911 1.000 .0334
 H5 Uiso .09714 .40545 .50040 1.000 .0359
 H7 Uiso .23712 .58232 .40210 1.000 .0288
 H8 Uiso .17490 .77539 .42022 1.000 .0368
 H8' Uiso .22693 .77514 .48339 1.000 .0368
 H9 Uiso .13558 .86347 .54150 1.000 .0371
 H9' Uiso .17086 .97641 .49882 1.000 .0371
 H10 Uiso .01770 .84250 .51680 1.000 .0419
 H10' Uiso .04392 .72624 .46865 1.000 .0419
 H11 Uiso -.06738 .82340 .43944 1.000 .0465
 H11' Uiso -.03117 .96418 .41759 1.000 .0465
 H12 Uiso .05504 .90642 .33623 1.000 .0429
 H12' Uiso -.01453 .97517 .31134 1.000 .0429
 H13 Uiso -.03595 .76944 .24216 1.000 .0443
 H13' Uiso .02337 .86475 .22208 1.000 .0443
 H15 Uiso .12000 .90711 .23489 1.000 .0359
 H16 Uiso .23135 .90642 .21837 1.000 .0377
 H19 Uiso .13248 .48678 .28202 1.000 .0297
 H23 Uiso .39508 .57361 .12589 1.000 .0649
 H24 Uiso .39795 .34700 .07968 1.000 .0703
 H26 Uiso .27642 .19949 .20543 1.000 .0389
 H27 Uiso .36557 .10263 .07236 1.000 .0708
 H27' Uiso .35710 .03416 .14201 1.000 .0708
 H28 Uiso .22567 -.09423 .03992 1.000 .2937
 H28' Uiso .30051 -.13157 .06003 1.000 .2937
 H29 Uiso .27726 -.10810 -.05554 1.000 .2321
 H29' Uiso .25737 .05590 -.04645 1.000 .2321
 H30 Uiso .33822 .16986 -.09839 1.000 .3326
 H30' Uiso .34996 .01218 -.12640 1.000 .3326
 H31 Uiso .45472 .01060 -.08154 1.000 .2548
 H31' Uiso .44263 .13873 -.13032 1.000 .2548
 H32 Uiso .43595 .37914 -.06701 1.000 1.2202
 H32' Uiso .50981 .37304 -.09056 1.000 1.2202
 H33 Uiso .50111 .42738 .02850 1.000 .2762
 H33' Uiso .48072 .26453 .03201 1.000 .2762
 H34 Uiso .58074 .42527 .10389 1.000 .4490
 H34' Uiso .64625 .34920 .09299 1.000 .4490
 H35 Uiso .60734 .17755 .17177 1.000 .6450
 H35' Uiso .65171 .31503 .18964 1.000 .6450
 H36 Uiso .51472 .23394 .13897 1.000 .4534
 H36' Uiso .47312 .35810 .17135 1.000 .4534
 H37 Uiso .45434 .14310 .22929 1.000 .0621
 H37' Uiso .52926 .10275 .23458 1.000 .0621
 H38 Uiso .49962 .13370 .38942 1.000 .0536
 H38' Uiso .49762 .02239 .33080 1.000 .0536
 H40 Uiso .40273 -.10786 .35336 1.000 .0431
 H41 Uiso .29186 -.11758 .36389 1.000 .0428
 H44 Uiso .39067 .32054 .32696 1.000 .0360

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
  S1 .0357(8) .0144(7) .0453(9) -.0034(6) .0089(7) -.0022(6)
  S2 .0272(8) .0243(9) .0725(12) .0052(8) .0144(8) -.0029(7)
  O1 .049(3) .013(2) .040(2) .0014(18) .018(2) .0074(19)
  O2 .029(2) .016(2) .049(3) .0043(18) .0044(18) -.0026(17)
  O3 .040(2) .029(2) .052(3) -.008(2) .014(2) -.014(2)
  O4 .024(2) .025(2) .060(3) -.003(2) .0086(19) -.0014(18)
  O5 .078(5) .105(6) .222(10) -.119(7) .058(6) -.024(5)
  O6 .187(13) .49(3) .103(8) -.165(13) -.059(8) .151(17)
  O7 .98(6) .056(6) .054(6) -.012(5) .090(15) .030(15)
  O8 .060(7) .29(2) .57(4) -.13(2) -.067(13) -.048(10)
  O9 .230(13) .176(12) .101(7) -.044(7) -.010(8) .115(11)
  O10 .043(3) .038(3) .064(3) -.011(3) .011(2) -.002(2)
  C1 .027(3) .008(3) .036(3) -.002(2) .000(2) .002(2)
  C2 .027(3) .015(3) .026(3) .002(2) .000(2) .001(2)
  C3 .030(3) .016(3) .034(3) .003(2) .000(2) .003(2)
  C4 .029(3) .018(3) .037(3) .002(2) .006(2) -.003(2)
  C5 .030(3) .021(3) .041(3) .008(3) .013(3) .004(3)
  C6 .035(3) .015(3) .032(3) -.002(2) .005(2) .007(2)
  C7 .029(3) .017(3) .026(3) .004(2) .003(2) .003(2)
  C8 .043(4) .018(3) .033(3) -.002(2) .008(3) -.001(3)
  C9 .037(3) .015(3) .040(3) -.004(3) .001(3) .003(3)
  C10 .040(4) .021(3) .046(4) .001(3) .015(3) -.008(3)
  C11 .032(3) .032(4) .055(4) -.006(3) .017(3) -.007(3)
  C12 .035(3) .024(3) .050(4) .000(3) .012(3) .002(3)
  C13 .024(3) .041(4) .047(4) -.001(3) .006(3) .004(3)
  C14 .023(3) .019(3) .039(3) -.006(3) .001(2) -.001(2)
  C15 .028(3) .015(3) .047(4) -.001(3) .006(3) .005(2)
  C16 .031(3) .018(3) .046(4) .002(3) .005(3) -.005(3)
  C17 .028(3) .024(3) .040(3) -.003(3) .005(3) -.007(3)
  C18 .024(3) .016(3) .033(3) .001(2) .005(2) .000(2)
  C19 .030(3) .014(3) .030(3) .000(2) .005(2) -.006(2)
  C20 .025(3) .015(3) .034(3) -.002(2) .001(2) -.001(2)
  C21 .026(3) .024(3) .033(3) .003(3) .003(2) .000(2)
  C22 .038(3) .030(3) .045(4) .007(3) .012(3) .002(3)
  C23 .063(5) .045(5) .059(5) .008(4) .027(4) -.003(4)
  C24 .068(5) .061(5) .053(5) .002(4) .036(4) .007(4)
  C25 .061(4) .039(4) .032(3) -.002(3) .006(3) .007(4)
  C26 .042(4) .028(3) .028(3) .001(3) .006(3) .004(3)
  C27 .077(6) .049(5) .052(5) -.025(4) .015(4) .008(4)
  C28 .100(12) .19(2) .45(4) -.23(3) .077(18) -.038(12)
  C29 .055(7) .35(3) .169(15) -.194(18) -.018(8) -.004(12)
  C30 .23(2) .56(6) .034(7) -.045(15) -.037(10) .04(3)
  C31 .108(11) .44(4) .076(9) .067(16) -.050(9) -.016(18)
  C32 .97(16) 1.9(3) .15(3) .29(9) -.07(6) -1.0(2)
  C33 .132(15) .40(4) .161(18) .12(2) .019(13) -.07(2)
  C34 .45(5) .39(5) .28(3) .28(4) .05(3) -.15(4)
  C35 1.39(13) .070(11) .25(3) .036(15) .55(5) .13(3)
  C36 .38(4) .080(12) .57(6) .11(2) -.41(4) -.091(19)
  C37 .052(4) .043(5) .060(5) -.003(4) .004(4) .008(4)
  C38 .033(3) .047(4) .054(4) -.004(4) .004(3) .014(3)
  C39 .035(3) .030(4) .036(3) .000(3) .002(3) .013(3)
  C40 .047(4) .024(3) .037(3) .005(3) .003(3) .017(3)
  C41 .046(4) .016(3) .045(4) .001(3) .005(3) .004(3)
  C42 .034(3) .018(3) .032(3) -.001(2) .004(2) .001(3)
  C43 .028(3) .014(3) .031(3) -.002(2) .002(2) .004(2)
  C44 .038(3) .018(3) .035(3) .000(3) .009(3) .006(3)

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All esds are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 S1 C3 1.769(6) . . yes
 S1 C42 1.764(6) . . yes
 S2 C17 1.764(6) . . yes
 S2 C22 1.776(7) . . yes
 O1 C6 1.364(7) . . yes
 O1 C8 1.437(7) . . yes
 O2 C9 1.420(7) . . yes
 O2 C10 1.429(7) . . yes
 O3 C11 1.400(8) . . yes
 O3 C12 1.417(8) . . yes
 O4 C13 1.434(8) . . yes
 O4 C14 1.362(7) . . yes
 O5 C27 1.379(12) . . yes
 O5 C28 1.46(2) . . yes
 O6 C29 1.408(18) . . yes
 O6 C30 1.42(2) . . yes
 O7 C31 1.41(3) . . yes
 O7 C32 1.39(2) . . yes
 O8 C33 1.45(2) . . yes
 O8 C34 1.41(3) . . yes
 O9 C35 1.41(3) . . yes
 O9 C36 1.26(2) . . yes
 O10 C37 1.425(10) . . yes
 O10 C38 1.388(9) . . yes
 C1 C2 1.470(9) . . no
 C1 C20 1.347(8) . . no
 C1 C43 1.513(8) . . no
 C2 C3 1.402(8) . . no
 C2 C7 1.395(8) . . no
 C3 C4 1.395(9) . . no
 C4 C5 1.373(8) . . no
 C5 C6 1.399(8) . . no
 C6 C7 1.375(9) . . no
 C8 C9 1.507(8) . . no
 C10 C11 1.509(9) . . no
 C12 C13 1.508(9) . . no
 C14 C15 1.384(8) . . no
 C14 C19 1.386(8) . . no
 C15 C16 1.402(9) . . no
 C16 C17 1.382(9) . . no
 C17 C18 1.409(9) . . no
 C18 C19 1.382(9) . . no
 C18 C20 1.488(8) . . no
 C20 C21 1.473(9) . . no
 C21 C22 1.399(9) . . no
 C21 C26 1.406(9) . . no
 C22 C23 1.373(10) . . no
 C23 C24 1.379(12) . . no
 C24 C25 1.379(12) . . no
 C25 C26 1.385(9) . . no
 C25 C27 1.523(11) . . no
 C28 C29 1.56(2) . . no
 C30 C31 1.52(2) . . no
 C32 C33 1.51(3) . . no
 C34 C35 1.51(3) . . no
 C36 C37 1.58(2) . . no
 C38 C39 1.500(9) . . no
 C39 C40 1.405(9) . . no
 C39 C44 1.382(9) . . no
 C40 C41 1.376(9) . . no
 C41 C42 1.394(9) . . no
 C42 C43 1.406(8) . . no
 C43 C44 1.384(9) . . no
 C4 H4 .9498 . . no
 C5 H5 .9503 . . no
 C7 H7 .9509 . . no
 C8 H8 .9898 . . no
 C8 H8' .9905 . . no
 C9 H9 .9911 . . no
 C9 H9' .9893 . . no
 C10 H10 .9897 . . no
 C10 H10' .9906 . . no
 C11 H11 .9902 . . no
 C11 H11' .9905 . . no
 C12 H12 .9898 . . no
 C12 H12' .9900 . . no
 C13 H13 .9902 . . no
 C13 H13' .9905 . . no
 C15 H15 .9502 . . no
 C16 H16 .9492 . . no
 C19 H19 .9501 . . no
 C23 H23 .9500 . . no
 C24 H24 .9511 . . no
 C26 H26 .9502 . . no
 C27 H27 .9906 . . no
 C27 H27' .9900 . . no
 C28 H28 .9899 . . no
 C28 H28' .9904 . . no
 C29 H29 .9901 . . no
 C29 H29' .9896 . . no
 C30 H30 .9880 . . no
 C30 H30' .9922 . . no
 C31 H31 .9874 . . no
 C31 H31' .9912 . . no
 C32 H32 .9875 . . no
 C32 H32' .9950 . . no
 C33 H33 .9931 . . no
 C33 H33' .9876 . . no
 C34 H34 .9926 . . no
 C34 H34' .9897 . . no
 C35 H35 .9902 . . no
 C35 H35' .9900 . . no
 C36 H36 .9903 . . no
 C36 H36' .9904 . . no
 C37 H37 .9892 . . no
 C37 H37' .9906 . . no
 C38 H38 .9906 . . no
 C38 H38' .9904 . . no
 C40 H40 .9503 . . no
 C41 H41 .9498 . . no
 C44 H44 .9501 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 C3 S1 C42 98.4(3) . . . yes
 C17 S2 C22 98.2(3) . . . yes
 C6 O1 C8 118.3(5) . . . yes
 C9 O2 C10 115.3(4) . . . yes
 C11 O3 C12 115.1(5) . . . yes
 C13 O4 C14 119.4(5) . . . yes
 C27 O5 C28 113.9(9) . . . yes
 C29 O6 C30 112.2(12) . . . yes
 C31 O7 C32 115(2) . . . yes
 C33 O8 C34 122(2) . . . yes
 C35 O9 C36 102.8(15) . . . yes
 C37 O10 C38 112.7(6) . . . yes
 C2 C1 C20 125.1(5) . . . no
 C2 C1 C43 112.8(5) . . . no
 C20 C1 C43 122.0(6) . . . no
 C1 C2 C3 117.9(5) . . . no
 C1 C2 C7 123.4(5) . . . no
 C3 C2 C7 118.7(6) . . . no
 S1 C3 C2 120.6(5) . . . yes
 S1 C3 C4 119.1(4) . . . yes
 C2 C3 C4 120.3(5) . . . no
 C3 C4 C5 120.2(5) . . . no
 C4 C5 C6 119.6(6) . . . no
 O1 C6 C5 114.0(5) . . . yes
 O1 C6 C7 125.4(5) . . . yes
 C5 C6 C7 120.6(5) . . . no
 C2 C7 C6 120.4(5) . . . no
 O1 C8 C9 108.2(5) . . . yes
 O2 C9 C8 113.6(5) . . . yes
 O2 C10 C11 108.4(5) . . . yes
 O3 C11 C10 112.8(5) . . . yes
 O3 C12 C13 107.0(5) . . . yes
 O4 C13 C12 111.5(5) . . . yes
 O4 C14 C15 124.6(5) . . . yes
 O4 C14 C19 114.7(5) . . . yes
 C15 C14 C19 120.6(6) . . . no
 C14 C15 C16 119.0(5) . . . no
 C15 C16 C17 120.3(5) . . . no
 S2 C17 C16 119.3(5) . . . yes
 S2 C17 C18 120.3(5) . . . yes
 C16 C17 C18 120.3(6) . . . no
 C17 C18 C19 118.6(5) . . . no
 C17 C18 C20 118.4(5) . . . no
 C19 C18 C20 122.9(5) . . . no
 C14 C19 C18 121.0(5) . . . no
 C1 C20 C18 123.1(6) . . . no
 C1 C20 C21 123.6(5) . . . no
 C18 C20 C21 113.3(5) . . . no
 C20 C21 C22 120.1(5) . . . no
 C20 C21 C26 122.0(5) . . . no
 C22 C21 C26 117.8(6) . . . no
 S2 C22 C21 119.1(5) . . . yes
 S2 C22 C23 119.9(5) . . . yes
 C21 C22 C23 120.9(6) . . . no
 C22 C23 C24 120.6(7) . . . no
 C23 C24 C25 119.8(7) . . . no
 C24 C25 C26 120.2(7) . . . no
 C24 C25 C27 121.1(7) . . . no
 C26 C25 C27 118.7(7) . . . no
 C21 C26 C25 120.6(6) . . . no
 O5 C27 C25 108.4(7) . . . yes
 O5 C28 C29 116.4(14) . . . yes
 O6 C29 C28 111.8(12) . . . yes
 O6 C30 C31 105.2(13) . . . yes
 O7 C31 C30 138.2(19) . . . yes
 O7 C32 C33 77.9(17) . . . yes
 O8 C33 C32 128(2) . . . yes
 O8 C34 C35 147(2) . . . yes
 O9 C35 C34 115(2) . . . yes
 O9 C36 C37 92.5(14) . . . yes
 O10 C37 C36 126.5(9) . . . yes
 O10 C38 C39 115.2(6) . . . yes
 C38 C39 C40 120.0(6) . . . no
 C38 C39 C44 121.5(6) . . . no
 C40 C39 C44 118.5(6) . . . no
 C39 C40 C41 120.7(6) . . . no
 C40 C41 C42 120.2(6) . . . no
 S1 C42 C41 120.4(5) . . . yes
 S1 C42 C43 120.0(4) . . . yes
 C41 C42 C43 119.5(6) . . . no
 C1 C43 C42 117.7(5) . . . no
 C1 C43 C44 123.1(5) . . . no
 C42 C43 C44 119.2(6) . . . no
 C39 C44 C43 121.7(6) . . . no
 C3 C4 H4 119.93 . . . no
 C5 C4 H4 119.84 . . . no
 C4 C5 H5 120.18 . . . no
 C6 C5 H5 120.22 . . . no
 C2 C7 H7 119.75 . . . no
 C6 C7 H7 119.87 . . . no
 O1 C8 H8 110.08 . . . no
 O1 C8 H8' 110.09 . . . no
 C9 C8 H8 110.07 . . . no
 C9 C8 H8' 110.02 . . . no
 H8 C8 H8' 108.39 . . . no
 O2 C9 H9 108.71 . . . no
 O2 C9 H9' 108.89 . . . no
 C8 C9 H9 108.85 . . . no
 C8 C9 H9' 108.97 . . . no
 H9 C9 H9' 107.68 . . . no
 O2 C10 H10 110.00 . . . no
 O2 C10 H10' 109.98 . . . no
 C11 C10 H10 110.06 . . . no
 C11 C10 H10' 110.00 . . . no
 H10 C10 H10' 108.37 . . . no
 O3 C11 H11 108.95 . . . no
 O3 C11 H11' 108.95 . . . no
 C10 C11 H11 109.13 . . . no
 C10 C11 H11' 109.10 . . . no
 H11 C11 H11' 107.75 . . . no
 O3 C12 H12 110.30 . . . no
 O3 C12 H12' 110.22 . . . no
 C13 C12 H12 110.36 . . . no
 C13 C12 H12' 110.37 . . . no
 H12 C12 H12' 108.57 . . . no
 O4 C13 H13 109.34 . . . no
 O4 C13 H13' 109.34 . . . no
 C12 C13 H13 109.36 . . . no
 C12 C13 H13' 109.31 . . . no
 H13 C13 H13' 107.93 . . . no
 C14 C15 H15 120.59 . . . no
 C16 C15 H15 120.46 . . . no
 C15 C16 H16 119.78 . . . no
 C17 C16 H16 119.90 . . . no
 C14 C19 H19 119.46 . . . no
 C18 C19 H19 119.57 . . . no
 C22 C23 H23 119.75 . . . no
 C24 C23 H23 119.67 . . . no
 C23 C24 H24 120.10 . . . no
 C25 C24 H24 120.05 . . . no
 C21 C26 H26 119.68 . . . no
 C25 C26 H26 119.70 . . . no
 O5 C27 H27 110.04 . . . no
 O5 C27 H27' 110.04 . . . no
 C25 C27 H27 109.99 . . . no
 C25 C27 H27' 110.01 . . . no
 H27 C27 H27' 108.32 . . . no
 O5 C28 H28 108.10 . . . no
 O5 C28 H28' 108.12 . . . no
 C29 C28 H28 108.26 . . . no
 C29 C28 H28' 108.26 . . . no
 H28 C28 H28' 107.31 . . . no
 O6 C29 H29 109.17 . . . no
 O6 C29 H29' 109.28 . . . no
 C28 C29 H29 109.26 . . . no
 C28 C29 H29' 109.30 . . . no
 H29 C29 H29' 107.96 . . . no
 O6 C30 H30 110.78 . . . no
 O6 C30 H30' 110.42 . . . no
 C31 C30 H30 111.02 . . . no
 C31 C30 H30' 110.62 . . . no
 H30 C30 H30' 108.79 . . . no
 O7 C31 H31 102.59 . . . no
 O7 C31 H31' 102.37 . . . no
 C30 C31 H31 102.76 . . . no
 C30 C31 H31' 102.45 . . . no
 H31 C31 H31' 105.03 . . . no
 O7 C32 H32 116.10 . . . no
 O7 C32 H32' 115.47 . . . no
 C33 C32 H32 115.75 . . . no
 C33 C32 H32' 115.22 . . . no
 H32 C32 H32' 112.37 . . . no
 O8 C33 H33 105.08 . . . no
 O8 C33 H33' 105.65 . . . no
 C32 C33 H33 105.15 . . . no
 C32 C33 H33' 105.14 . . . no
 H33 C33 H33' 105.92 . . . no
 O8 C34 H34 99.92 . . . no
 O8 C34 H34' 100.14 . . . no
 C35 C34 H34 100.11 . . . no
 C35 C34 H34' 100.24 . . . no
 H34 C34 H34' 104.07 . . . no
 O9 C35 H35 108.52 . . . no
 O9 C35 H35' 108.60 . . . no
 C34 C35 H35 108.56 . . . no
 C34 C35 H35' 108.67 . . . no
 H35 C35 H35' 107.56 . . . no
 O9 C36 H36 113.23 . . . no
 O9 C36 H36' 113.21 . . . no
 C37 C36 H36 113.25 . . . no
 C37 C36 H36' 113.20 . . . no
 H36 C36 H36' 110.49 . . . no
 O10 C37 H37 105.70 . . . no
 O10 C37 H37' 105.64 . . . no
 C36 C37 H37 105.76 . . . no
 C36 C37 H37' 105.66 . . . no
 H37 C37 H37' 106.15 . . . no
 O10 C38 H38 108.46 . . . no
 O10 C38 H38' 108.55 . . . no
 C39 C38 H38 108.49 . . . no
 C39 C38 H38' 108.50 . . . no
 H38 C38 H38' 107.43 . . . no
 C39 C40 H40 119.61 . . . no
 C41 C40 H40 119.66 . . . no
 C40 C41 H41 119.87 . . . no
 C42 C41 H41 119.92 . . . no
 C39 C44 H44 119.11 . . . no
 C43 C44 H44 119.17 . . . no

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
 C42 S1 C3 C2 37.3(6) . . . . no
 C42 S1 C3 C4 -145.0(5) . . . . no
 C3 S1 C42 C41 144.2(5) . . . . no
 C3 S1 C42 C43 -36.8(6) . . . . no
 C22 S2 C17 C16 -143.5(5) . . . . no
 C22 S2 C17 C18 38.0(6) . . . . no
 C17 S2 C22 C21 -38.3(6) . . . . no
 C17 S2 C22 C23 142.4(6) . . . . no
 C8 O1 C6 C5 -168.0(5) . . . . no
 C8 O1 C6 C7 12.2(9) . . . . no
 C6 O1 C8 C9 162.0(5) . . . . no
 C10 O2 C9 C8 80.0(6) . . . . no
 C9 O2 C10 C11 -170.3(5) . . . . no
 C12 O3 C11 C10 -91.5(7) . . . . no
 C11 O3 C12 C13 -177.4(5) . . . . no
 C14 O4 C13 C12 -84.2(6) . . . . no
 C13 O4 C14 C15 -4.9(9) . . . . no
 C13 O4 C14 C19 176.4(5) . . . . no
 C28 O5 C27 C25 162.8(10) . . . . no
 C27 O5 C28 C29 -75.1(15) . . . . no
 C30 O6 C29 C28 -166.8(17) . . . . no
 C29 O6 C30 C31 -176.2(18) . . . . no
 C32 O7 C31 C30 -72(3) . . . . no
 C31 O7 C32 C33 153(2) . . . . no
 C34 O8 C33 C32 163(2) . . . . no
 C33 O8 C34 C35 87(5) . . . . no
 C36 O9 C35 C34 61(2) . . . . no
 C35 O9 C36 C37 111.1(12) . . . . no
 C38 O10 C37 C36 168.1(11) . . . . no
 C37 O10 C38 C39 -76.3(8) . . . . no
 C2 C1 C20 C18 5.2(10) . . . . no
 C2 C1 C20 C21 -173.6(6) . . . . no
 C20 C1 C2 C3 127.2(7) . . . . no
 C20 C1 C2 C7 -53.6(9) . . . . no
 C43 C1 C2 C3 -49.1(8) . . . . no
 C43 C1 C2 C7 130.2(6) . . . . no
 C20 C1 C43 C44 54.7(9) . . . . no
 C43 C1 C20 C21 2.4(9) . . . . no
 C2 C1 C43 C42 49.1(8) . . . . no
 C43 C1 C20 C18 -178.8(5) . . . . no
 C20 C1 C43 C42 -127.3(7) . . . . no
 C2 C1 C43 C44 -128.9(6) . . . . no
 C1 C2 C3 C4 -175.9(6) . . . . no
 C1 C2 C3 S1 1.8(8) . . . . no
 C7 C2 C3 C4 4.8(9) . . . . no
 C1 C2 C7 C6 175.7(6) . . . . no
 C7 C2 C3 S1 -177.5(5) . . . . no
 C3 C2 C7 C6 -5.1(9) . . . . no
 C2 C3 C4 C5 -2.2(9) . . . . no
 S1 C3 C4 C5 -179.9(5) . . . . no
 C3 C4 C5 C6 -.2(9) . . . . no
 C4 C5 C6 C7 -.1(9) . . . . no
 C4 C5 C6 O1 -179.9(5) . . . . no
 O1 C6 C7 C2 -177.4(6) . . . . no
 C5 C6 C7 C2 2.8(9) . . . . no
 O1 C8 C9 O2 -81.3(6) . . . . no
 O2 C10 C11 O3 79.5(7) . . . . no
 O3 C12 C13 O4 -68.0(6) . . . . no
 O4 C14 C15 C16 -174.9(6) . . . . no
 C19 C14 C15 C16 3.8(9) . . . . no
 O4 C14 C19 C18 177.4(5) . . . . no
 C15 C14 C19 C18 -1.4(9) . . . . no
 C14 C15 C16 C17 -1.3(9) . . . . no
 C15 C16 C17 C18 -3.6(9) . . . . no
 C15 C16 C17 S2 177.9(5) . . . . no
 S2 C17 C18 C19 -175.6(5) . . . . no
 S2 C17 C18 C20 -.5(8) . . . . no
 C16 C17 C18 C19 5.9(9) . . . . no
 C16 C17 C18 C20 -179.0(6) . . . . no
 C17 C18 C20 C1 135.5(7) . . . . no
 C19 C18 C20 C21 129.3(6) . . . . no
 C17 C18 C20 C21 -45.6(8) . . . . no
 C19 C18 C20 C1 -49.6(9) . . . . no
 C17 C18 C19 C14 -3.5(9) . . . . no
 C20 C18 C19 C14 -178.3(6) . . . . no
 C1 C20 C21 C22 -135.6(7) . . . . no
 C1 C20 C21 C26 48.8(9) . . . . no
 C18 C20 C21 C22 45.5(8) . . . . no
 C18 C20 C21 C26 -130.1(6) . . . . no
 C20 C21 C22 C23 -179.6(6) . . . . no
 C26 C21 C22 S2 176.8(5) . . . . no
 C20 C21 C22 S2 1.0(8) . . . . no
 C22 C21 C26 C25 2.9(9) . . . . no
 C26 C21 C22 C23 -3.9(10) . . . . no
 C20 C21 C26 C25 178.5(6) . . . . no
 S2 C22 C23 C24 -178.0(6) . . . . no
 C21 C22 C23 C24 2.7(11) . . . . no
 C22 C23 C24 C25 -.3(12) . . . . no
 C23 C24 C25 C26 -.8(12) . . . . no
 C23 C24 C25 C27 -180.0(7) . . . . no
 C27 C25 C26 C21 178.6(6) . . . . no
 C24 C25 C26 C21 -.6(11) . . . . no
 C26 C25 C27 O5 58.7(9) . . . . no
 C24 C25 C27 O5 -122.1(9) . . . . no
 O5 C28 C29 O6 64.6(19) . . . . no
 O6 C30 C31 O7 -62(4) . . . . no
 O7 C32 C33 O8 76(3) . . . . no
 O8 C34 C35 O9 -94(4) . . . . no
 O9 C36 C37 O10 46.1(16) . . . . no
 O10 C38 C39 C40 149.0(6) . . . . no
 O10 C38 C39 C44 -33.7(10) . . . . no
 C38 C39 C40 C41 173.1(6) . . . . no
 C40 C39 C44 C43 1.0(9) . . . . no
 C38 C39 C44 C43 -176.3(6) . . . . no
 C44 C39 C40 C41 -4.3(9) . . . . no
 C39 C40 C41 C42 3.2(9) . . . . no
 C40 C41 C42 S1 -179.9(5) . . . . no
 C40 C41 C42 C43 1.1(9) . . . . no
 S1 C42 C43 C1 -1.3(8) . . . . no
 S1 C42 C43 C44 176.7(5) . . . . no
 C41 C42 C43 C44 -4.3(9) . . . . no
 C41 C42 C43 C1 177.7(6) . . . . no
 C42 C43 C44 C39 3.2(9) . . . . no
 C1 C43 C44 C39 -178.8(6) . . . . 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
 S1 C9 3.677(6) . 1_545 no
 S1 C15 3.502(6) . 1_545 no
 S1 C16 3.647(6) . 1_545 no
 S2 C13 3.679(6) . 4_565 no
 S2 H13 2.7641 . 4_565 no
 O1 O2 3.064(5) . . no
 O1 C10 3.100(7) . . no
 O2 C12 3.189(7) . . no
 O2 O1 3.064(5) . . no
 O2 O3 3.023(6) . . no
 O3 O4 2.874(6) . . no
 O3 C40 3.304(8) . 4_455 no
 O3 O2 3.023(6) . . no
 O4 O3 2.874(6) . . no
 O5 O6 3.067(15) . . no
 O6 O7 3.19(3) . . no
 O6 C27 3.028(14) . . no
 O6 O5 3.067(15) . . no
 O7 O8 2.63(3) . . no
 O7 O6 3.19(3) . . no
 O8 C36 3.41(3) . . no
 O8 O7 2.63(3) . . no
 O9 O10 2.658(13) . . no
 O10 O9 2.658(13) . . no
 O1 H10' 2.4095 . . no
 O2 H12 2.5937 . . no
 O2 H4 2.5728 . 1_565 no
 O3 H40 2.3618 . 4_455 no
 O4 H38' 2.6490 . 4_455 no
 O4 H31' 2.8035 . 2_555 no
 O4 H37' 2.7246 . 4_455 no
 O5 H34' 2.7906 . 4_455 no
 O5 H26 2.7468 . . no
 O6 H27 2.2527 . . no
 O8 H36 2.6475 . . no
 O9 H13' 2.9075 . 4_565 no
 O9 H15 2.7151 . 4_565 no
 O10 H44 2.6155 . . no
 O10 H12' 2.8644 . 4_565 no
 C2 C19 3.086(8) . . no
 C7 C9 3.570(9) . 2_546 no
 C7 C18 3.152(9) . . no
 C7 C19 3.109(9) . . no
 C9 C7 3.570(9) . 2_556 no
 C9 S1 3.677(6) . 1_565 no
 C10 O1 3.100(7) . . no
 C12 O2 3.189(7) . . no
 C12 C15 3.416(9) . . no
 C13 S2 3.679(6) . 4_465 no
 C15 S1 3.502(6) . 1_565 no
 C15 C12 3.416(9) . . no
 C16 C41 3.444(9) . 1_565 no
 C16 S1 3.647(6) . 1_565 no
 C18 C7 3.152(9) . . no
 C19 C7 3.109(9) . . no
 C19 C2 3.086(8) . . no
 C21 C44 3.150(9) . . no
 C23 C36 3.48(2) . . no
 C24 C36 3.06(2) . . no
 C25 C36 3.56(2) . . no
 C26 C44 3.208(9) . . no
 C26 C43 3.052(9) . . no
 C27 O6 3.028(14) . . no
 C32 C34 3.59(4) . 3_665 no
 C32 C33 3.26(3) . 3_665 no
 C33 C33 3.20(4) . 3_665 no
 C33 C36 3.53(3) . . no
 C33 C32 3.26(3) . 3_665 no
 C34 C32 3.59(4) . 3_665 no
 C36 C25 3.56(2) . . no
 C36 C23 3.48(2) . . no
 C36 O8 3.41(3) . . no
 C36 C33 3.53(3) . . no
 C36 C24 3.06(2) . . no
 C37 C44 3.492(10) . . no
 C40 O3 3.304(8) . 4_555 no
 C41 C16 3.444(9) . 1_545 no
 C43 C26 3.052(9) . . no
 C44 C37 3.492(10) . . no
 C44 C26 3.208(9) . . no
 C44 C21 3.150(9) . . no
 C1 H19 2.9552 . . no
 C1 H26 2.9420 . . no
 C2 H19 2.7019 . . no
 C3 H8' 3.0291 . 2_546 no
 C4 H9' 3.0482 . 1_545 no
 C4 H38 3.0300 . 4_455 no
 C5 H38 2.9915 . 4_455 no
 C7 H8 2.6627 . . no
 C7 H8' 2.9628 . . no
 C7 H19 2.9676 . . no
 C7 H9' 2.9429 . 2_546 no
 C8 H7 2.5751 . . no
 C8 H10' 2.8328 . . no
 C9 H4 3.0097 . 1_565 no
 C10 H12 3.0156 . . no
 C10 H11' 2.9964 . 3_576 no
 C11 H40 3.0445 . 4_455 no
 C11 H10 3.0500 . 3_576 no
 C12 H15 3.0083 . . no
 C13 H15 2.5702 . . no
 C14 H31' 2.8398 . 2_555 no
 C14 H12 2.9231 . . no
 C15 H12 2.9597 . . no
 C15 H13' 2.5260 . . no
 C18 H30' 3.0790 . 2_555 no
 C18 H7 2.8812 . . no
 C19 H37' 3.0499 . 4_455 no
 C19 H30' 3.0108 . 2_555 no
 C20 H44 3.0251 . . no
 C20 H7 3.0693 . . no
 C21 H44 2.8984 . . no
 C23 H32' 3.0345 . 3_665 no
 C23 H36' 2.5026 . . no
 C24 H36' 2.2775 . . no
 C24 H33' 3.0913 . . no
 C25 H36' 2.9809 . . no
 C25 H37 3.0833 . . no
 C25 H29 3.0618 . 2_555 no
 C29 H27 2.7718 . . no
 C30 H35 3.0328 . 3_655 no
 C31 H33' 2.9125 . . no
 C32 H33 2.3130 . 3_665 no
 C32 H34 2.6662 . 3_665 no
 C33 H33 2.3990 . 3_665 no
 C33 H24 2.8266 . . no
 C33 H36 2.8036 . . no
 C34 H32 2.8877 . 3_665 no
 C34 H36 2.2043 . . no
 C35 H30' 3.0552 . 3_655 no
 C35 H37' 2.7841 . . no
 C36 H34 2.6175 . . no
 C36 H33' 3.0584 . . no
 C36 H24 2.9687 . . no
 C37 H35 2.7491 . . no
 C39 H37 2.6248 . . no
 C43 H26 2.7080 . . no
 C43 H9 3.0133 . 2_546 no
 C44 H37 3.0232 . . no
 C44 H9 2.8802 . 2_546 no
 H4 O2 2.5728 . 1_545 no
 H4 C9 3.0097 . 1_545 no
 H4 H9' 2.4995 . 1_545 no
 H4 H11 2.5610 . 3_566 no
 H5 H11 2.5798 . 3_566 no
 H7 C8 2.5751 . . no
 H7 C18 2.8812 . . no
 H7 C20 3.0693 . . no
 H7 H8 2.2660 . . no
 H7 H8' 2.4900 . . no
 H8 C7 2.6627 . . no
 H8 H7 2.2660 . . no
 H8' C7 2.9628 . . no
 H8' H7 2.4900 . . no
 H8' C3 3.0291 . 2_556 no
 H9 H10 2.4397 . . no
 H9 C43 3.0133 . 2_556 no
 H9 C44 2.8802 . 2_556 no
 H9' C4 3.0482 . 1_565 no
 H9' H4 2.4995 . 1_565 no
 H9' C7 2.9429 . 2_556 no
 H10 H9 2.4397 . . no
 H10 C11 3.0500 . 3_576 no
 H10 H11' 2.2603 . 3_576 no
 H10' O1 2.4095 . . no
 H10' C8 2.8328 . . no
 H11 H4 2.5610 . 3_566 no
 H11 H5 2.5798 . 3_566 no
 H11' H12' 2.2672 . . no
 H11' C10 2.9964 . 3_576 no
 H11' H10 2.2603 . 3_576 no
 H12 O2 2.5937 . . no
 H12 C10 3.0156 . . no
 H12 C14 2.9231 . . no
 H12 C15 2.9597 . . no
 H12' H11' 2.2672 . . no
 H12' O10 2.8644 . 4_465 no
 H13 S2 2.7641 . 4_465 no
 H13' C15 2.5260 . . no
 H13' H15 2.0217 . . no
 H13' O9 2.9075 . 4_465 no
 H15 C12 3.0083 . . no
 H15 C13 2.5702 . . no
 H15 H13' 2.0217 . . no
 H15 O9 2.7151 . 4_465 no
 H19 C1 2.9552 . . no
 H19 C2 2.7019 . . no
 H19 C7 2.9676 . . no
 H19 H37' 2.4013 . 4_455 no
 H23 H32' 2.2192 . 3_665 no
 H24 C33 2.8266 . . no
 H24 C36 2.9687 . . no
 H24 H27 2.3776 . . no
 H24 H33 2.5839 . . no
 H24 H33' 2.1974 . . no
 H24 H36' 2.3289 . . no
 H26 O5 2.7468 . . no
 H26 C1 2.9420 . . no
 H26 C43 2.7080 . . no
 H26 H35' 2.5620 . 4_455 no
 H27 O6 2.2527 . . no
 H27 C29 2.7718 . . no
 H27 H24 2.3776 . . no
 H27 H28' 2.5642 . . no
 H27' H28' 2.4980 . . no
 H28' H27 2.5642 . . no
 H28' H27' 2.4980 . . no
 H29 H30' 2.4737 . . no
 H29 C25 3.0618 . 2_545 no
 H29' H30 2.3322 . . no
 H30 H29' 2.3322 . . no
 H30' H29 2.4737 . . no
 H30' C18 3.0790 . 2_545 no
 H30' C19 3.0108 . 2_545 no
 H30' C35 3.0552 . 3_655 no
 H30' H35 2.2289 . 3_655 no
 H31' O4 2.8035 . 2_545 no
 H31' C14 2.8398 . 2_545 no
 H32 C34 2.8877 . 3_665 no
 H32 H33 2.3178 . 3_665 no
 H32 H34 1.9960 . 3_665 no
 H32' C23 3.0345 . 3_665 no
 H32' H23 2.2192 . 3_665 no
 H32' H33 2.2889 . 3_665 no
 H33 H24 2.5839 . . no
 H33 H34 2.1482 . . no
 H33 C32 2.3130 . 3_665 no
 H33 C33 2.3990 . 3_665 no
 H33 H32 2.3178 . 3_665 no
 H33 H32' 2.2889 . 3_665 no
 H33 H33 1.7965 . 3_665 no
 H33' C24 3.0913 . . no
 H33' C31 2.9125 . . no
 H33' C36 3.0584 . . no
 H33' H24 2.1974 . . no
 H33' H36 2.2751 . . no
 H34 C36 2.6175 . . no
 H34 H33 2.1482 . . no
 H34 H36 2.4033 . . no
 H34 C32 2.6662 . 3_665 no
 H34 H32 1.9960 . 3_665 no
 H34' O5 2.7906 . 4_555 no
 H35 C37 2.7491 . . no
 H35 H36 2.0298 . . no
 H35 H37' 2.2817 . . no
 H35 C30 3.0328 . 3_655 no
 H35 H30' 2.2289 . 3_655 no
 H35' H26 2.5620 . 4_555 no
 H36 O8 2.6475 . . no
 H36 C33 2.8036 . . no
 H36 C34 2.2043 . . no
 H36 H33' 2.2751 . . no
 H36 H34 2.4033 . . no
 H36 H35 2.0298 . . no
 H36' C23 2.5026 . . no
 H36' C24 2.2775 . . no
 H36' C25 2.9809 . . no
 H36' H24 2.3289 . . no
 H37 C25 3.0833 . . no
 H37 C39 2.6248 . . no
 H37 C44 3.0232 . . no
 H37 H38' 2.4727 . . no
 H37' C35 2.7841 . . no
 H37' H35 2.2817 . . no
 H37' H38' 2.2888 . . no
 H37' O4 2.7246 . 4_555 no
 H37' C19 3.0499 . 4_555 no
 H37' H19 2.4013 . 4_555 no
 H38 C4 3.0300 . 4_555 no
 H38 C5 2.9915 . 4_555 no
 H38' H37 2.4727 . . no
 H38' H37' 2.2888 . . no
 H38' H40 2.3901 . . no
 H38' O4 2.6490 . 4_555 no
 H40 H38' 2.3901 . . no
 H40 O3 2.3618 . 4_555 no
 H40 C11 3.0445 . 4_555 no
 H44 O10 2.6155 . . no
 H44 C20 3.0251 . . no
 H44 C21 2.8984 . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C4 H4 O2 .95 2.57 3.466(7) 157 1_545 yes
C10 H10' O1 .99 2.41 3.100(7) 126 . yes
C12 H12 O2 .99 2.59 3.189(7) 119 . yes
C13 H13 S2 .99 2.76 3.679(6) 154 4_465 yes
C27 H27 O6 .99 2.25 3.028(14) 134 . yes
C40 H40 O3 .95 2.36 3.304(8) 171 4_555 yes

# End of Crystallographic Information File