#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001825.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2001825
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 818
_journal_page_last 820
_publ_section_title
; ?
;
loop_
_publ_author_name
'Hamzaoui, F.'
'Lamiot, J.'
'Baert, F.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C31 H42 O9 S2'
_chemical_formula_weight 622.7
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_cell_length_a 12.010(3)
_cell_length_b 6.681(5)
_cell_length_c 42.090(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume 3377.4
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 30
_cell_measurement_theta_max 50
_cell_measurement_temperature 293(2)
_exptl_crystal_description 'Plate'
_exptl_crystal_colour 'Colourless'
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.4
_exptl_crystal_size_min 0.2
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.2
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 1.79
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.5419
_diffrn_measurement_device 'Nonius CAD4 rotating anode'
_diffrn_measurement_method '\w/2\q'
_diffrn_reflns_number 3203
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_theta_max 60
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 47
_diffrn_standards_number 5
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 120
_diffrn_standards_decay_% none
_reflns_number_total ?
_reflns_number_observed 2838
_reflns_observed_criterion I>=3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.062
_refine_ls_wR_factor_obs 0.062
_refine_ls_goodness_of_fit_obs 7.4
_refine_ls_number_reflns 2838
_refine_ls_number_parameters 407
_refine_ls_hydrogen_treatment 'H atoms: constrained refinement'
_refine_ls_weighting_scheme unit
_refine_ls_shift/esd_max 0.012
_refine_diff_density_max 0.21
_refine_diff_density_min -0.41
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source ?
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 .7097(2) .3840(3) .14220(10)
  .044(2)
S2 .6884(2) .4458(3) .03860(10)
  .047(2)
C1 .6400(6) .4375(14) .0800(2) .042(10)
C2 .7475(6) .4588(13) .1012(2) .038(9)
C3 .7974(6) .6647(12) .1043(2) .039(9)
C4 .9039(8) .9500(13) .0787(2) .067(12)
C5 .9691(7) .5943(14) .0661(2) .056(11)
C6 .9024(7) .7327(13) .0876(2) .043(9)
C7 .9046(6) .6948(13) .1242(2) .038(9)
C8 .9649(6) .5208(14) .1375(2) .044(10)
O9 .9726(5) .3547(9) .12720(10)
  .050(7)
O10 1.0183(4) .5836(9) .16460(10)
.043(6)
C11 1.0771(6) .4225(15) .1820(2) .052(11)
C12 .9960(6) .2908(14) .1995(2) .049(10)
C13 .9329(6) .3740(13) .2245(2) .044(10)
C14 .8570(6) .2512(15) .2402(2) .057(11)
C15 .8425(7) .0549(14) .2320(2) .057(12)
C16 .9071(4) -.0240(14) .2077(2) .062(13)
C17 .9821(7) .0932(14) .1915(2) .052(11)
O18 .7985(5) .3298(11) .26620(10)
.085(9)
C20 .6940(9) .589(2)   .2882(2) .086(18)
C21 .6159(11) .746(2)   .2840(3) .10(2)
C22 .5778(10) .796(2)   .2537(4) .12(2)
C23 .6115(8) .6951(7) .2271(3) .098(16)
C24 .6877(7) .5434(15) .2308(2) .067(12)
C19 .7282(7) .4884(15) .2611(2) .058(12)
C25 .5488(7) .5927(19) .0871(2) .061(13)
O26 .5607(5) .7691(12) .0882(2) .069(10)
O27 .4542(4) .4880(11) .09150(10)
.065(9)
C28 .3482(7) .592(3)   .1011(3) .11(2)
C29 .3654(10) .703(3)   .1330(3) .15(3)
C30 .3101(9) .742(3)   .0753(3) .14(3)
C31 .2700(9) .411(3)   .1033(3) .13(3)
O32 .6692(5) .1603(8) .13220(10)
   .058(7)
O33 .6112(5) .5038(10) .15120(10)
.075(8)
C34 .6354(9) .0363(15) .1587(2) .070(13)
O35 .7816(5) .3106(10) .03720(10)
.072(8)
O36 .7030(6) .6496(9) .02960(10)
   .069(8)
C37 .5788(8) .3359(16) .0142(2) .052(13)
C38 .5448(13) .1344(19) .0272(3) .08(2)
C39 .6359(9) .316(2)   -.0190(2) .080(19)
C40 .4817(9) .481(2)   .0119(2) .09(2)
HC1 .605 .291 .081 .067
HC2 .801 .333 .098 .067
HC3 .753 .803 .106 .067
HC4 .991 .976 .073 .134
H'C4 .875 1.061 .095 .134
H''C4 .856 .961 .057 .134
HC5 .963 .434 .069 .134
H'C5 1.055 .640 .068 .134
H''C5 .937 .636 .043 .134
HC7 .904 .837 .136 .067
HC11 1.139 .508 .194 .067
H'C11 1.132 .332 .168 .067
HC13 .943 .529 .231 .126
HC15 .784 -.039 .245 .126
HC16 .896 -.182 .201 .126
HC17 1.032 .029 .172 .126
HC20 .723 .551 .311 .126
HC21 .588 .828 .305 .126
HC22 .517 .921 .252 .126
HC23 .581 .736 .204 .126
HC24 .716 .458 .210 .126
HC29 .282 .731 .141 .134
H'C29 .415 .836 .136 .134
H''C29 .402 .583 .147 .134
HC30 .233 .803 .084 .134
H'C30 .295 .668 .053 .134
H''C30 .369 .862 .072 .134
HC31 .193 .478 .111 .134
H'C31 .302 .310 .121 .134
H''C31 .255 .328 .082 .134
HC34 .608 -.100 .147 .134
H'C34 .568 .099 .172 .134
H''C34 .705 .004 .174 .134
HC38 .621 .049 .028 .134
H'C38 .487 .066 .011 .134
H''C38 .509 .136 .051 .134
HC39 .702 .206 -.019 .134
H'C39 .669 .458 -.027 .134
H''C39 .570 .268 -.035 .134
HC40 .514 .621 .003 .134
H'C40 .439 .506 .034 .134
H''C40 .424 .419 -.005 .134