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

_audit_update_record
;
2010-11-27 # Formatted by publCIF
;
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 22/10/2010'


# 1. PROCESSING SUMMARY (IUCr Office Use 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_paper_category                  ?
_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                ?

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

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Title (type here to add)
;
_publ_section_title_footnote
.
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
 ?       # name
; ?      # footnote
;
; ?      # address
;

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

# 4. TEXT

_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add abstract)
;
_publ_section_comment
;
(type here to add)
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
;
(type here to add preparation details)
;
_publ_section_exptl_refinement
;
(type here to add refinement details)
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
;
(type here to add acknowledgements)
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786--790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR,
Bonn, Germany.

Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact
GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods #and
Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst,
(2003). 36, 1103.

Brown, I. D. (1996). J. Appl. Cryst. 29, 479--480.

# enable this reference if X-SHAPE wase used for crystal shape
refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.

# enable this reference if Flack coefficient was refined #Flack, H. D. (1983).
Acta Cryst. A39, 876--881.
;
_publ_section_figure_captions
;

;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Dy0.239 O66 S4 U8 Y1.981'
_chemical_formula_weight                 3303.4
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   triclinic
_symmetry_space_group_name_H-M           'P -1'
_symmetry_space_group_name_Hall          '-P 1'
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -x,-y,-z
_cell_length_a                           14.0743(6)
_cell_length_b                           17.4174(7)
_cell_length_c                           17.7062(8)
_cell_angle_alpha                        75.933(4)
_cell_angle_beta                         128.001(5)
_cell_angle_gamma                        74.419(4)
_cell_volume                             2777.00(19)
_cell_formula_units_Z                    2

_cell_measurement_reflns_used            12314
_cell_measurement_theta_min              4.6276
_cell_measurement_theta_max              27.6826
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.9216
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     2842

_exptl_absorpt_coefficient_mu            25.703
_exptl_crystal_description               ?
_exptl_crystal_size_max                  0.11
_exptl_crystal_size_mid                  0.09
_exptl_crystal_size_min                  0.05
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    'yellowish-orange'
_exptl_absorpt_correction_type           'multi-scan'
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          0.27757
_exptl_absorpt_correction_T_max          1.00000

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-cycle diffractometer'
_diffrn_measurement_device_type          'Oxford Diffraction CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    38805
_diffrn_reflns_theta_min                 4.63
_diffrn_reflns_theta_max                 27.62
_diffrn_reflns_theta_full                27.05
_diffrn_measured_fraction_theta_max      0.93
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_av_R_equivalents          0.067
_diffrn_reflns_av_sigmaI/netI            0.0694
_diffrn_reflns_limit_h_min               -18
_diffrn_reflns_limit_h_max               17
_diffrn_reflns_limit_k_min               -22
_diffrn_reflns_limit_k_max               21
_diffrn_reflns_limit_l_min               -23
_diffrn_reflns_limit_l_max               23
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

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

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     11644
_reflns_number_gt                        6511
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0599
_refine_ls_wR_factor_gt                  0.0600
_refine_ls_R_factor_all                  0.1049
_refine_ls_wR_factor_ref                 0.0620
_refine_ls_goodness_of_fit_ref           1.82
_refine_ls_goodness_of_fit_gt            2.38
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 11644
_refine_ls_number_parameters             404
_refine_ls_number_restraints             0
_refine_ls_number_constraints            9
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0117
_refine_ls_shift/su_mean                 0.0009
_refine_diff_density_max                 8.71
_refine_diff_density_min                 -5.50
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 U   -9.677   9.665
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Y   -2.796   3.567
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 S    0.125   0.123
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.011   0.006
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Dy  -0.189   4.410
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'unknown'
_computing_cell_refinement
 'unknown'
_computing_data_reduction
 'unknown'
_computing_structure_solution
 'unknown'
_computing_structure_refinement          ?
_computing_molecular_graphics
 'unknown'
_computing_publication_material          ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  U1 U 0.50569(10) 0.70517(6) 0.16924(7) Uani 0.0166(8) 2 1 d . . .
  U2 U 0.49937(10) 0.04323(6) 0.33362(7) Uani 0.0183(9) 2 1 d . . .
  U3 U 0.48709(11) 0.54890(6) 0.32956(8) Uani 0.0220(9) 2 1 d . . .
  U4 U 0.51220(10) 0.78842(6) 0.34152(7) Uani 0.0167(8) 2 1 d . . .
  U5 U 0.50218(10) 0.45656(6) 0.16629(8) Uani 0.0185(8) 2 1 d . . .
  U6 U 0.42522(11) 0.81105(6) 0.79490(7) Uani 0.0202(9) 2 1 d . . .
  U7 U 0.46742(10) 0.96710(6) 0.14252(8) Uani 0.0204(9) 2 1 d . . .
  U8 U 0.57213(10) 0.26032(6) 0.37918(7) Uani 0.0192(9) 2 1 d . . .
  Y1 Y 0.94661(19) 0.13274(12) 0.11257(15) Uani 0.0259(18) 2 0.761(9) d . . .
  Dy1 Dy 0.94661(19) 0.13274(12) 0.11257(15) Uani 0.0259(18) 2 0.239(9) d . . .
  Y2 Y 0.0013(4) 0.4481(3) 0.8098(3) Uani 0.048(4) 2 0.801(9) d . . .
  Y3 Y 0.0544(5) 0.6227(4) 0.3662(4) Uani 0.029(5) 2 0.418(8) d . . .
  S1 S 0.5182(6) 0.3699(4) 0.0075(5) Uani 0.015(5) 2 1 d . . .
  S2 S 0.5083(6) 0.1205(4) 0.5053(5) Uani 0.013(5) 2 1 d . . .
  S3 S 0.5340(7) 0.1131(4) 0.0220(5) Uani 0.019(6) 2 1 d . . .
  S4 S 0.4739(7) 0.6348(4) 0.4857(5) Uani 0.024(6) 2 1 d . . .
  Ow1 O 0.075(2) 0.0190(13) 0.4302(15) Uiso 0.059(5) 2 1 d . . .
  O1 O 0.7588(15) 0.1924(9) 0.4767(11) Uiso 0.023(3) 2 1 d . . .
  O2 O 0.3186(15) 0.1234(9) 0.1959(11) Uiso 0.024(3) 2 1 d . . .
  O3 O 0.2996(14) 0.6029(9) 0.2046(11) Uiso 0.020(3) 2 1 d . . .
  O4 O 0.6722(15) 0.4881(10) 0.4675(12) Uiso 0.028(4) 2 1 d . . .
  O5 O 0.3215(15) 0.5064(10) 0.0944(12) Uiso 0.027(4) 2 1 d . . .
  O6 O 0.6796(15) 0.4109(10) 0.2311(11) Uiso 0.026(3) 2 1 d . . .
  O7 O 0.6928(15) 0.6445(10) 0.2903(12) Uiso 0.027(4) 2 1 d . . .
  O8 O 0.3911(16) 0.3275(10) 0.2970(12) Uiso 0.031(4) 2 1 d . . .
  O9 O 0.3149(14) 0.7695(9) 0.0364(11) Uiso 0.022(3) 2 1 d . . .
  Ow2 O 0.8792(19) 0.2873(12) 0.0812(15) Uiso 0.057(5) 2 1 d . . .
  O10 O 0.5891(14) 0.0265(9) 0.6025(11) Uiso 0.022(3) 2 1 d . . .
  O11 O 0.2845(15) 1.0478(10) 0.0550(12) Uiso 0.026(3) 2 1 d . . .
  O12 O 0.2426(15) 0.8742(9) 0.6794(11) Uiso 0.024(3) 2 1 d . . .
  O13 O 0.6017(16) 0.7508(10) 0.9199(12) Uiso 0.029(4) 2 1 d . . .
  O14 O 0.3883(14) 0.6290(9) 0.3853(11) Uiso 0.022(3) 2 1 d . . .
  O15 O 0.6497(14) 0.8926(9) 0.2190(11) Uiso 0.022(3) 2 1 d . . .
  O16 O 0.3253(14) 0.8522(9) 0.2646(11) Uiso 0.020(3) 2 1 d . . .
  Ow3 O 0.8817(16) 0.1349(10) 0.2038(12) Uiso 0.033(4) 2 1 d . . .
  O17 O 0.6995(15) 0.7216(9) 0.4295(11) Uiso 0.023(3) 2 1 d . . .
  Ow4 O 0.8595(17) 0.0572(11) 0.0190(13) Uiso 0.041(4) 2 1 d . . .
  Ow5 O 0.112(3) 0.317(2) 0.140(2) Uiso 0.126(10) 2 1 d . . .
  Ow6 O 0.0605(19) 0.8622(12) 0.1358(15) Uiso 0.055(5) 2 1 d . . .
  O18 O 0.6252(14) 0.2737(9) 0.1155(11) Uiso 0.023(3) 2 1 d . . .
  Ow7 O 0.884(2) 0.9194(15) 0.4089(18) Uiso 0.084(7) 2 1 d . . .
  O19 O 0.5642(15) 0.5442(9) 0.5910(11) Uiso 0.023(3) 2 1 d . . .
  Ow8 O 0.1416(16) 0.1227(11) 0.2702(13) Uiso 0.038(4) 2 1 d . . .
  Ow9 O 0.1408(16) 0.0439(10) 0.1425(12) Uiso 0.032(4) 2 1 d . . .
  O20 O 0.6771(14) -0.0379(9) 0.4730(11) Uiso 0.022(3) 2 1 d . . .
  O21 O 0.6314(15) 0.1137(9) 0.1251(12) Uiso 0.025(3) 2 1 d . . .
  O22 O 0.6208(14) 0.0413(9) 0.0253(11) Uiso 0.023(3) 2 1 d . . .
  O23 O 0.5759(14) 0.4018(9) 0.3405(11) Uiso 0.017(3) 2 1 d . . .
  O24 O 0.5684(15) 0.6608(9) 0.4890(11) Uiso 0.023(3) 2 1 d . . .
  O25 O 0.6194(14) 0.1372(9) 0.5261(11) Uiso 0.022(3) 2 1 d . . .
  O26 O 0.4265(14) 0.3655(9) -0.0922(11) Uiso 0.022(3) 2 1 d . . .
  O27 O 0.5462(14) 0.1577(9) 0.3192(11) Uiso 0.019(3) 2 1 d . . .
  O28 O 0.5767(14) 0.0436(9) 0.2448(11) Uiso 0.019(3) 2 1 d . . .
  O29 O 0.4518(14) 0.8382(9) 0.1787(11) Uiso 0.016(3) 2 1 d . . .
  O30 O 0.5442(14) 0.3096(9) 0.2330(11) Uiso 0.017(3) 2 1 d . . .
  O31 O 0.4193(15) 0.1278(9) 0.3960(11) Uiso 0.023(3) 2 1 d . . .
  O32 O 0.3717(14) 0.7079(9) 0.4720(11) Uiso 0.020(3) 2 1 d . . .
  O33 O 0.4139(14) 0.1906(9) 0.4999(11) Uiso 0.017(3) 2 1 d . . .
  O34 O 0.5138(14) 0.5687(9) 0.2163(11) Uiso 0.017(3) 2 1 d . . .
  Ow10 O 1.0875(17) -0.0297(11) 0.2639(13) Uiso 0.039(4) 2 1 d . . .
  O35 O 0.4804(14) 0.6827(9) 0.2838(11) Uiso 0.020(3) 2 1 d . . .
  O36 O 0.4459(14) 0.2062(9) -0.0836(11) Uiso 0.022(3) 2 1 d . . .
  Ow11 O 0.9153(17) 0.2175(11) -0.0350(14) Uiso 0.045(4) 2 1 d . . .
  Ow12 O -0.143(2) 0.3930(16) 0.7186(19) Uiso 0.094(7) 2 1 d . . .
  O37 O 0.4349(15) 0.0945(9) 0.0169(11) Uiso 0.025(3) 2 1 d . . .
  O38 O 0.5042(14) -0.0743(9) 0.2929(11) Uiso 0.019(3) 2 1 d . . .
  Ow13 O -0.149(2) 0.4847(16) 0.8350(19) Uiso 0.091(7) 2 1 d . . .
  O39 O 0.6008(14) 0.4040(9) 0.0023(11) Uiso 0.023(3) 2 1 d . . .
  O40 O 0.4273(14) 0.4314(9) 0.0110(11) Uiso 0.022(3) 2 1 d . . .
  Ow14 O -0.154(3) 0.615(2) 0.705(2) Uiso 0.136(10) 2 1 d . . .
  Ow15 O 0.161(4) 0.339(2) 0.828(3) Uiso 0.160(12) 2 1 d . . .
  Ow16 O 0.134(3) 0.506(2) 0.819(2) Uiso 0.137(10) 2 1 d . . .
  Ow17 O 0.099(3) 0.2938(19) 0.961(2) Uiso 0.124(9) 2 1 d . . .
  Ow26 O 0.105(3) 0.4894(19) 0.378(2) Uiso 0.119(9) 2 1 d . . .
  Ow18 O 0.130(3) 0.6792(18) 0.503(2) Uiso 0.112(9) 2 1 d . . .
  Ow19 O -0.130(3) 0.715(2) 0.320(2) Uiso 0.130(10) 2 1 d . . .
  Ow20 O 0.9124(19) -0.0803(12) 0.2614(15) Uiso 0.055(5) 2 1 d . . .
  Ow21 O 0.095(3) 0.753(2) 0.302(2) Uiso 0.130(10) 2 1 d . . .
  Ow22 O -0.116(3) 0.7579(19) 0.651(2) Uiso 0.123(9) 2 1 d . . .
  Ow23 O 0.906(4) 0.447(3) 0.375(3) Uiso 0.184(14) 2 1 d . . .
  Ow24 O 0.133(4) 0.450(3) 0.985(3) Uiso 0.190(14) 2 1 d . . .
  Ow25 O 0.077(4) 0.777(2) 0.633(3) Uiso 0.174(13) 2 1 d . . .



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

# 10. MOLECULAR GEOMETRY


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
  U1 O7 . . 1.765(17) yes
  U1 O9 . . 1.827(9) yes
  U1 O26 . 2_665 2.48(2) yes
  U1 O29 . . 2.327(17) yes
  U1 O34 . . 2.270(16) yes
  U1 O35 . . 2.24(2) yes
  U1 O36 . 2_665 2.418(19) yes
  U2 O2 . . 1.780(8) yes
  U2 O10 . 2_656 2.497(19) yes
  U2 O20 . . 1.777(8) yes
  U2 O27 . . 2.272(17) yes
  U2 O28 . . 2.41(2) yes
  U2 O31 . . 2.48(2) yes
  U2 O38 . . 2.334(18) yes
  U3 O3 . . 1.790(9) yes
  U3 O4 . . 1.815(14) yes
  U3 O14 . . 2.49(2) yes
  U3 O19 . 2_666 2.432(19) yes
  U3 O23 . . 2.433(17) yes
  U3 O34 . . 2.24(2) yes
  U3 O35 . . 2.232(16) yes
  U4 O16 . . 1.824(13) yes
  U4 O17 . . 1.773(12) yes
  U4 O24 . . 2.473(17) yes
  U4 O29 . . 2.272(18) yes
  U4 O33 . 2_666 2.496(18) yes
  U4 O35 . . 2.337(18) yes
  U4 O38 . 1_565 2.287(16) yes
  U5 O5 . . 1.77(2) yes
  U5 O6 . . 1.783(14) yes
  U5 O23 . . 2.378(18) yes
  U5 O30 . . 2.277(16) yes
  U5 O34 . . 2.341(18) yes
  U5 O39 . 2_665 2.483(15) yes
  U5 O40 . . 2.481(18) yes
  U6 O12 . . 1.707(9) yes
  U6 O13 . . 1.700(15) yes
  U6 O18 . 2_666 2.449(19) yes
  U6 O21 . 2_666 2.47(2) yes
  U6 O27 . 2_666 2.27(2) yes
  U6 O28 . 2_666 2.450(16) yes
  U6 O30 . 2_666 2.271(18) yes
  U7 O11 . . 1.757(11) yes
  U7 O15 . . 1.790(13) yes
  U7 O22 . 2_665 2.482(18) yes
  U7 O28 . 1_565 2.514(17) yes
  U7 O29 . . 2.294(17) yes
  U7 O37 . 1_565 2.430(17) yes
  U7 O38 . 1_565 2.254(19) yes
  U8 O1 . . 1.747(10) yes
  U8 O8 . . 1.73(2) yes
  U8 O23 . . 2.424(17) yes
  U8 O25 . . 2.497(17) yes
  U8 O27 . . 2.301(18) yes
  U8 O30 . . 2.256(19) yes
  U8 O32 . 2_666 2.508(19) yes
  Y1 Dy1 . . 0 yes
  Y1 O9 . 2_665 2.434(10) yes
  Y1 Ow2 . . 2.390(18) yes
  Y1 Ow3 . . 2.30(3) yes
  Y1 Ow4 . . 2.336(19) yes
  Y1 Ow8 . 1_655 2.339(17) yes
  Y1 Ow9 . 1_655 2.39(3) yes
  Y1 Ow10 . . 2.431(14) yes
  Y1 Ow11 . . 2.36(2) yes
  Dy1 O9 . 2_665 2.434(10) yes
  Dy1 Ow2 . . 2.390(18) yes
  Dy1 Ow3 . . 2.30(3) yes
  Dy1 Ow4 . . 2.336(19) yes
  Dy1 Ow8 . 1_655 2.339(17) yes
  Dy1 Ow9 . 1_655 2.39(3) yes
  Dy1 Ow10 . . 2.431(14) yes
  Dy1 Ow11 . . 2.36(2) yes
  Y2 Ow12 . . 2.33(3) yes
  Y2 Ow13 . . 2.38(4) yes
  Y2 Ow14 . . 2.38(3) yes
  Y2 Ow15 . . 2.30(6) yes
  Y2 Ow16 . . 2.30(5) yes
  Y2 Ow17 . . 2.51(3) yes
  Y2 Ow26 . 2_566 2.40(4) yes
  Y2 Ow24 . . 2.47(5) yes
  Y3 O4 . 2_666 2.556(17) yes
  Y3 Ow12 . 2_566 2.50(4) yes
  Y3 Ow15 . 2_566 2.54(4) yes
  Y3 Ow26 . . 2.17(4) yes
  Y3 Ow18 . . 2.56(4) yes
  Y3 Ow19 . . 2.12(4) yes
  Y3 Ow21 . . 2.65(4) yes
  S1 O18 . . 1.514(12) yes
  S1 O26 . . 1.452(17) yes
  S1 O39 . . 1.49(2) yes
  S1 O40 . . 1.48(2) yes
  S2 O10 . . 1.468(14) yes
  S2 O25 . . 1.500(19) yes
  S2 O31 . . 1.467(17) yes
  S2 O33 . . 1.48(2) yes
  S3 O21 . . 1.467(17) yes
  S3 O22 . . 1.46(2) yes
  S3 O36 . . 1.508(14) yes
  S3 O37 . . 1.47(2) yes
  S4 O14 . . 1.470(18) yes
  S4 O19 . . 1.471(14) yes
  S4 O24 . . 1.49(2) yes
  S4 O32 . . 1.479(19) yes
  Ow1 Ow3 . 1_455 2.69(3) yes
  Ow1 O20 . 2_656 2.97(3) yes
  O1 O23 . . 2.970(18) yes
  O1 O25 . . 2.88(3) yes
  O1 O27 . . 2.95(2) yes
  O1 O30 . . 2.883(17) yes
  O1 O32 . 2_666 2.89(3) yes
  O2 O11 . 1_545 2.95(3) yes
  O2 Ow9 . . 2.95(3) yes
  O2 O27 . . 2.91(2) yes
  O2 O28 . . 2.95(2) yes
  O2 O31 . . 2.94(3) yes
  O2 O38 . . 2.903(19) yes
  O2 Ow17 . 1_554 2.99(3) yes
  O3 O5 . . 2.99(3) yes
  O3 O14 . . 2.84(3) yes
  O3 O19 . 2_666 2.77(2) yes
  O3 O34 . . 2.79(3) yes
  O3 O35 . . 2.97(2) yes
  O3 Ow11 . 2_665 2.669(15) yes
  O3 Ow13 . 2_566 2.80(4) yes
  O4 O23 . . 2.85(3) yes
  O4 O35 . . 2.878(17) yes
  O4 Ow26 . 2_666 2.86(4) yes
  O5 Ow2 . 2_665 2.989(18) yes
  O5 O23 . . 2.938(16) yes
  O5 O30 . . 2.873(18) yes
  O5 O34 . . 2.96(3) yes
  O5 O39 . 2_665 2.91(3) yes
  O5 O40 . . 2.94(3) yes
  O5 Ow24 . 1_554 2.79(6) yes
  O6 O30 . . 2.95(3) yes
  O6 O34 . . 2.92(2) yes
  O6 Ow23 . . 2.99(5) yes
  O6 Ow25 . 2_666 2.87(3) yes
  O7 O26 . 2_665 2.90(3) yes
  O7 O34 . . 2.91(3) yes
  O7 O35 . . 2.83(4) yes
  O7 O36 . 2_665 2.79(2) yes
  O7 Ow19 . 1_655 2.89(5) yes
  O8 O23 . . 2.98(3) yes
  O8 O27 . . 2.94(3) yes
  O8 O30 . . 2.98(4) yes
  O8 Ow13 . 2_566 2.87(3) yes
  O9 Ow2 . 2_665 2.87(3) yes
  O9 Ow3 . 2_665 2.849(19) yes
  O9 Ow4 . 2_665 2.79(2) yes
  O9 O29 . . 2.88(2) yes
  O9 O34 . . 2.932(16) yes
  Ow2 Ow3 . . 2.97(3) yes
  Ow2 Ow8 . 1_655 2.739(16) yes
  Ow2 Ow11 . . 2.85(3) yes
  O10 Ow8 . 2_656 2.75(2) yes
  O10 O25 . . 2.37(3) yes
  O10 O31 . . 2.453(18) yes
  O10 O31 . 2_656 2.72(2) yes
  O10 O33 . . 2.399(18) yes
  O11 O22 . 2_665 2.91(3) yes
  O11 O29 . . 2.98(2) yes
  O11 O37 . 1_565 2.83(3) yes
  O11 O38 . 1_565 2.817(16) yes
  O12 O18 . 2_666 2.81(2) yes
  O12 O21 . 2_666 2.87(2) yes
  O12 O27 . 2_666 2.85(3) yes
  O12 O30 . 2_666 2.89(2) yes
  O13 O21 . 2_666 2.95(3) yes
  O13 O27 . 2_666 2.98(2) yes
  O13 O28 . 2_666 2.955(18) yes
  O13 O30 . 2_666 2.90(2) yes
  O13 Ow15 . 2_667 3.00(4) yes
  O14 O19 . . 2.436(18) yes
  O14 O19 . 2_666 2.78(2) yes
  O14 O24 . . 2.38(2) yes
  O14 O32 . . 2.37(3) yes
  O14 O35 . . 2.91(3) yes
  O14 Ow12 . 2_566 2.95(3) yes
  O15 O28 . 1_565 2.82(3) yes
  O15 O29 . . 2.92(2) yes
  O15 Ow19 . 1_655 2.78(3) yes
  O16 Ow6 . . 2.86(3) yes
  O16 Ow9 . 1_565 2.743(19) yes
  O16 O29 . . 2.99(3) yes
  O16 O35 . . 2.96(2) yes
  O16 O38 . 1_565 2.96(2) yes
  Ow3 O18 . . 2.81(3) yes
  Ow3 Ow10 . . 2.84(3) yes
  O17 O24 . . 2.93(3) yes
  O17 O29 . . 2.953(15) yes
  O17 O33 . 2_666 2.93(3) yes
  O17 O35 . . 2.97(2) yes
  O17 O38 . 1_565 2.909(17) yes
  Ow4 Ow6 . 1_645 2.84(2) yes
  Ow4 O29 . 2_665 2.918(19) yes
  Ow4 Ow10 . . 2.915(18) yes
  Ow6 Ow11 . 2_665 2.65(3) yes
  Ow6 Ow21 . . 2.74(5) yes
  O18 O21 . . 2.74(2) yes
  O18 O26 . . 2.453(16) yes
  O18 O39 . . 2.43(2) yes
  O18 O40 . . 2.412(17) yes
  Ow7 O28 . 1_565 2.88(2) yes
  Ow7 Ow20 . 1_565 2.88(5) yes
  Ow7 Ow25 . 1_655 2.76(4) yes
  O19 O23 . 2_666 2.96(3) yes
  O19 O24 . . 2.41(2) yes
  O19 O32 . . 2.413(16) yes
  O19 Ow12 . 1_655 2.98(3) yes
  Ow8 Ow9 . . 2.91(3) yes
  Ow8 Ow10 . 1_455 2.98(3) yes
  Ow8 Ow22 . 2_566 2.84(5) yes
  Ow9 Ow10 . 1_455 2.83(4) yes
  Ow9 Ow11 . 1_455 2.663(15) yes
  O20 O27 . . 2.898(19) yes
  O20 O38 . . 2.97(2) yes
  O20 Ow22 . 1_645 2.96(3) yes
  O21 O22 . . 2.38(3) yes
  O21 O28 . . 2.80(3) yes
  O21 O36 . . 2.464(17) yes
  O21 O37 . . 2.39(2) yes
  O22 O36 . . 2.391(17) yes
  O22 O37 . . 2.44(3) yes
  O22 O37 . 2_655 2.82(2) yes
  O22 Ow20 . . 2.952(14) yes
  O23 O30 . . 2.70(3) yes
  O23 O32 . 2_666 2.89(3) yes
  O23 O34 . . 2.70(2) yes
  O23 Ow18 . 2_666 2.77(3) yes
  O24 O32 . . 2.46(3) yes
  O24 O33 . 2_666 2.72(2) yes
  O24 O35 . . 2.90(3) yes
  O25 O31 . . 2.394(19) yes
  O25 O32 . 2_666 2.75(2) yes
  O25 O33 . . 2.48(2) yes
  O25 Ow10 . 2_756 2.820(16) yes
  O26 O34 . 2_665 2.91(3) yes
  O26 O36 . . 2.68(2) yes
  O26 O39 . . 2.39(2) yes
  O26 O40 . . 2.38(3) yes
  O27 O28 . . 2.72(3) yes
  O27 O30 . . 2.70(2) yes
  O27 O31 . . 2.92(3) yes
  O28 O37 . . 2.91(2) yes
  O28 O38 . . 2.72(2) yes
  O29 O35 . . 2.66(2) yes
  O29 O36 . 2_665 2.92(3) yes
  O29 O38 . 1_565 2.69(3) yes
  O30 O40 . . 2.97(2) yes
  O31 O33 . . 2.39(3) yes
  O32 Ow21 . . 2.77(3) yes
  O33 O38 . 2_656 2.97(2) yes
  O33 Ow22 . 2_566 2.93(4) yes
  O34 O35 . . 2.65(3) yes
  O34 O39 . 2_665 2.96(3) yes
  Ow10 Ow20 . . 2.82(4) yes
  O36 O37 . . 2.42(3) yes
  Ow12 Ow13 . . 2.93(6) yes
  Ow12 Ow17 . . 2.87(3) yes
  Ow12 Ow26 . 2_566 2.74(6) yes
  Ow12 Ow21 . 2_566 2.64(5) yes
  Ow13 Ow14 . . 2.76(6) yes
  Ow13 Ow17 . . 2.97(4) yes
  Ow13 Ow24 . . 2.85(5) yes
  O39 O40 . . 2.48(3) yes
  O39 O40 . 2_665 2.73(2) yes
  O40 Ow16 . 1_554 2.83(3) yes
  Ow14 Ow16 . . 2.84(5) yes
  Ow14 Ow26 . 2_566 2.80(6) yes
  Ow14 Ow22 . . 2.76(6) yes
  Ow15 Ow16 . . 2.79(5) yes
  Ow15 Ow17 . . 2.99(8) yes
  Ow15 Ow26 . 2_566 2.86(3) yes
  Ow15 Ow19 . 2_566 2.83(7) yes
  Ow16 Ow26 . 2_566 2.96(4) yes
  Ow16 Ow23 . 2_666 2.97(8) yes
  Ow16 Ow24 . . 2.88(8) yes
  Ow17 Ow24 . . 2.98(7) yes
  Ow18 Ow19 . . 2.74(4) yes
  Ow20 Ow21 . 1_645 2.88(4) yes

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
 ? ? ? ? ? ? ? ?

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
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _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
 ? ? ? ? ? ? ? ? ? ? ?


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

# 11. STRUCTURE-FACTOR LIST


