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

_audit_creation_method                   'Jana2000 Version : 22/12/2005'


# 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                       'Acta Crystallographica Section C'
_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                     
; ?
;
_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                  
; ?
;
_publ_section_comment                   
; ?
;
_publ_section_introduction              
; ?
;
_publ_section_experimental              
; ?
;
_publ_section_exptl_prep                
; ?
;
_publ_section_exptl_refinement          
; ?
;
_publ_section_exptl_solution            
; ?
;
_publ_section_discussion                
; ?
;
_publ_section_acknowledgements          
; ?
;
_publ_section_references                
;
Petricek, V., Dusek, M. & Palatinus L. (2000). Jana2000.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.
 
# use this reference if Diamond ver. 2 was used for visualization
Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
Crystal Impact GbR, Bonn, Germany.

# use this reference if Diamond ver. 3 was used for visualization
in preparation

# use 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 bond valences were calculated
Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# use this reference if Xshape wase used for crystal shape refinement
Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.
;
_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                    'Ag15 Cu1 S11 Sb2'
_chemical_formula_weight                 2277.8         
_chemical_melting_point                  ?
_chemical_compound_source                ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'C 1 2/c 1'
_symmetry_space_group_name_Hall          '-C 2yc'
loop_
 _symmetry_equiv_pos_site_id                                 
 _symmetry_equiv_pos_as_xyz                                  
 1   x,y,z
 2   -x,y,1/2-z
 3   -x,-y,-z
 4   x,-y,1/2+z
 5   1/2+x,1/2+y,z
 6   1/2-x,1/2+y,1/2-z
 7   1/2-x,1/2-y,-z
 8   1/2+x,1/2-y,1/2+z
_cell_length_a                           26.2625(4)     
_cell_length_b                           15.1623(3)     
_cell_length_c                           24.1061(6)     
_cell_angle_alpha                        90             
_cell_angle_beta                         90.045(5)      
_cell_angle_gamma                        90             
_cell_volume                             9599.0(3)      
_cell_formula_units_Z                    16

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            ?
_cell_special_details                   
; ?
;

_exptl_crystal_density_diffrn            6.3024         
_exptl_crystal_density_meas              ?              
_exptl_crystal_density_method            ?              
_exptl_crystal_F_000                     16162          

_exptl_absorpt_coefficient_mu            15.947         
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           None
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          1.000          
_exptl_absorpt_correction_T_max          1.000          

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              300            
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_source                 ?
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device_type          ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?

_diffrn_reflns_number                    44739          
_diffrn_reflns_theta_min                 4.01           
_diffrn_reflns_theta_max                 34.79          
_diffrn_reflns_theta_full                34.79          
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     0.96           
_diffrn_reflns_av_R_equivalents          0.0655         
_diffrn_reflns_av_sigmaI/netI            0.2560         
_diffrn_reflns_limit_h_min               -41            
_diffrn_reflns_limit_h_max               41             
_diffrn_reflns_limit_k_min               -23            
_diffrn_reflns_limit_k_max               20             
_diffrn_reflns_limit_l_min               -38            
_diffrn_reflns_limit_l_max               32             
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?              
_diffrn_standards_interval_count         ?              
_diffrn_standards_interval_time          ?              
_diffrn_standards_decay_%                ?

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

# 8. REFINEMENT DATA

_refine_special_details                 
; ?
;

_reflns_number_total                     29768          
_reflns_number_gt                        7725           
_reflns_threshold_expression             'I>2σ(I)'     

_refine_ls_structure_factor_coef         F              
_refine_ls_R_factor_gt                   0.0574         
_refine_ls_wR_factor_gt                  0.0538         
_refine_ls_R_factor_all                  0.1164         
_refine_ls_wR_factor_ref                 0.0743         
_refine_ls_goodness_of_fit_ref           0.73           
_refine_ls_goodness_of_fit_gt            1.04           
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 29768          
_refine_ls_number_parameters             463            
_refine_ls_number_restraints             ?
_refine_ls_number_constraints            ?
_refine_ls_weighting_scheme              sigma          
_refine_ls_weighting_details             'w=1/(σ²(F)+0.000484F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.1754         
_refine_ls_shift/su_mean                 0.0095         
_refine_diff_density_max                 2.12              
_refine_diff_density_min                 2.02              
_refine_ls_extinction_method             ?
_refine_ls_extinction_coef               ?

loop_
 _atom_type_symbol                                           
 _atom_type_scat_dispersion_real                             
 _atom_type_scat_dispersion_imag                             
 _atom_type_scat_source                                      
 Ag  -0.897   1.102
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
 Cu   0.320   1.265
 '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'
 Sb  -0.587   1.546
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement         
 '(Jana2000; Petricek and Dusek, 2000)'
_computing_molecular_graphics            ?
_computing_publication_material         
 '(Jana2000; Petricek and Dusek, 2000)'

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

# 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                                   
  Sb1 Sb 0.16697(7) 0.24560(10) 0.04547(6) Uani 0.0275(5) 8 1 d . . .
  Sb2 Sb 0.16603(6) 0.75682(11) 0.04761(7) Uani 0.0253(5) 8 0.979(5) d . . .
  Sb3 Sb 0.42090(5) -0.00620(10) 0.04553(7) Uani 0.0209(5) 8 0.961(5) d . . .
  Sb4 Sb 0.41117(6) 0.50116(10) 0.04664(7) Uani 0.0236(5) 8 0.992(5) d . . .
  Ag1 Ag 0.03327(7) 0.14640(13) 0.05460(10) Uani 0.0383(7) 8 1 d . . .
  Ag2 Ag 0.04445(8) 0.36054(16) 0.06736(11) Uani 0.0550(9) 8 1 d . . .
  Ag3 Ag 0.04223(9) 0.63232(17) 0.06985(12) Uani 0.0645(10) 8 1 d . . .
  Ag4 Ag 0.03034(9) 0.86010(16) 0.05625(11) Uani 0.0554(9) 8 1 d . . .
  Ag5 Ag 0.16433(9) 0.00350(13) 0.07374(10) Uani 0.0525(7) 8 1 d . . .
  Ag6 Ag 0.18503(7) 0.50161(14) 0.05040(9) Uani 0.0384(6) 8 1 d . . .
  Ag7 Ag 0.28760(9) 0.10213(16) 0.05265(11) Uani 0.0489(8) 8 1 d . . .
  Ag8 Ag 0.28421(8) 0.37824(13) 0.06417(10) Uani 0.0405(7) 8 1 d . . .
  Ag9 Ag 0.28850(10) 0.62833(16) 0.06437(12) Uani 0.0640(10) 8 1 d . . .
  Ag10 Ag 0.28749(7) 0.89934(13) 0.05738(10) Uani 0.0343(7) 8 1 d . . .
  Ag11 Ag 0.43058(9) 0.25118(14) 0.05742(12) Uani 0.0497(9) 8 1 d . . .
  Ag12 Ag 0.41698(12) 0.74589(14) 0.06314(13) Uani 0.0674(11) 8 1 d . . .
  Ag13 Ag 0.16001(7) 0.00609(16) 0.19907(10) Uani 0.0515(8) 8 1 d . . .
  Ag14 Ag 0.34452(9) 0.0312(3) 0.18207(12) Uani 0.1040(16) 8 1 d . . .
  Ag15 Ag 0.46082(16) 0.0105(3) 0.19473(19) Uani 0.0641(10) 8 1 d . . .
  Ag16 Ag 0.09767(9) 0.19270(17) 0.19874(11) Uani 0.0614(9) 8 1 d . . .
  Ag17 Ag 0.22634(9) 0.17236(14) 0.19506(10) Uani 0.0515(8) 8 1 d . . .
  Ag18 Ag 0.41210(8) 0.2091(2) 0.18771(11) Uani 0.0686(11) 8 1 d . . .
  Ag19 Ag 0.05189(9) 0.37802(12) 0.19629(10) Uani 0.0455(8) 8 1 d . . .
  Ag20 Ag 0.17386(9) 0.37652(15) 0.19196(10) Uani 0.0514(8) 8 1 d . . .
  Ag21 Ag 0.29023(9) 0.36011(14) 0.19436(10) Uani 0.0546(8) 8 1 d . . .
  Ag22 Ag 0.40168(17) 0.4163(3) 0.19268(18) Uani 0.0692(11) 8 1 d . . .
  Ag23 Ag 0.06027(10) 0.63451(15) 0.19421(13) Uani 0.0734(11) 8 1 d . . .
  Ag24 Ag 0.1883(2) 0.6293(3) 0.18616(18) Uani 0.0803(11) 8 1 d . . .
  Ag25 Ag 0.31375(13) 0.60684(20) 0.19060(11) Uani 0.0904(12) 8 1 d . . .
  Ag26 Ag 0.46793(13) 0.59306(18) 0.18465(11) Uani 0.0878(13) 8 1 d . . .
  Ag27 Ag 0.02228(10) 0.90307(16) 0.18651(11) Uani 0.0703(10) 8 1 d . . .
  Ag28 Ag 0.13263(12) 0.80886(16) 0.19465(11) Uani 0.0755(11) 8 1 d . . .
  Ag29 Ag 0.2613(3) 0.8440(3) 0.1924(2) Uani 0.1089(15) 8 1 d . . .
  Ag30 Ag 0.41349(8) 0.8008(2) 0.18820(10) Uani 0.0677(10) 8 1 d . . .
  B1 Cu 0 0.2422(3) 0.25 Uani 0.0258(13) 4 1 d . . .
  B2 Cu 0 0.7547(4) 0.25 Uani 0.057(2) 4 1 d . . .
  B3 Ag 0.24397(9) 0.50475(18) 0.24931(13) Uani 0.0247(8) 8 1 d . . .
  S1 S 0.1190(2) 0.1408(4) 0.0977(3) Uiso 0.0284(14) 8 1 d . . .
  S2 S 0.1341(2) 0.3762(4) 0.0927(3) Uiso 0.0259(14) 8 1 d . . .
  S3 S 0.2463(2) 0.2349(3) 0.0964(3) Uiso 0.0222(12) 8 1 d . . .
  S4 S 0.1351(2) 0.6280(4) 0.0930(3) Uiso 0.0234(13) 8 1 d . . .
  S5 S 0.11961(19) 0.8635(3) 0.1033(2) Uiso 0.0210(12) 8 1 d . . .
  S6 S 0.2454(2) 0.7580(4) 0.0969(3) Uiso 0.0246(13) 8 1 d . . .
  S7 S 0.4974(2) -0.0055(4) 0.1036(2) Uiso 0.0251(12) 8 1 d . . .
  S8 S 0.3777(2) 0.1178(4) 0.0885(3) Uiso 0.0233(13) 8 1 d . . .
  S9 S 0.3794(2) 0.3746(4) 0.0957(3) Uiso 0.0264(13) 8 1 d . . .
  S10 S 0.49517(20) 0.5019(4) 0.0873(3) Uiso 0.0265(13) 8 1 d . . .
  S11 S 0.37779(18) 0.6152(3) 0.1086(2) Uiso 0.0179(11) 8 1 d . . .
  S12 S 0.3747(2) 0.8860(4) 0.0984(3) Uiso 0.0234(13) 8 1 d . . .
  S13 S 0.22953(18) -0.0051(4) -0.0002(3) Uiso 0.0308(13) 8 1 d . . .
  S14 S 0.4906(2) 0.7734(4) 0.0009(3) Uiso 0.0470(18) 8 1 d . . .
  S15 S 0.0743(2) 0.0162(4) 0.2328(3) Uiso 0.0280(13) 8 1 d . . .
  S16 S 0.2478(2) 0.0036(4) 0.1527(3) Uiso 0.0274(13) 8 1 d . . .
  S17 S 0.0024(2) 0.2555(4) 0.1610(2) Uiso 0.0205(11) 8 1 d . . .
  S18 S 0.3287(2) 0.2261(4) 0.2314(3) Uiso 0.0301(14) 8 1 d . . .
  S19 S 0.1004(2) 0.5042(4) 0.2324(2) Uiso 0.0296(13) 8 1 d . . .
  S20 S 0.24750(20) 0.4936(4) 0.1498(3) Uiso 0.0232(12) 8 1 d . . .
  S21 S 0.0006(3) 0.7404(4) 0.1610(3) Uiso 0.0353(14) 8 1 d . . .
  S22 S 0.3318(2) 0.7536(4) 0.23534(19) Uiso 0.0214(10) 8 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                                        
Sb1 S1 . . 2.388(6) yes
Sb1 S2 . . 2.443(6) yes
Sb1 S3 . . 2.424(6) yes
Sb2 S4 . . 2.382(6) yes
Sb2 S5 . . 2.431(6) yes
Sb2 S6 . . 2.399(6) yes
Sb3 S7 . . 2.450(6) yes
Sb3 S8 . . 2.428(6) yes
Sb3 S12 . 1_545 2.402(6) yes
Sb4 S9 . . 2.403(6) yes
Sb4 S10 . . 2.413(6) yes
Sb4 S11 . . 2.449(5) yes
Ag1 S1 . . 2.481(6) yes
Ag1 S10 . 5_445 2.534(6) yes
Ag1 S14 . 5_445 2.577(7) yes
Ag2 S2 . . 2.442(6) yes
Ag2 S7 . 5_455 2.533(6) yes
Ag2 S14 . 5_445 2.512(8) yes
Ag2 S17 . . 2.977(6) yes
Ag3 S4 . . 2.502(6) yes
Ag3 S7 . 5_455 2.532(6) yes
Ag3 S14 . 7_565 2.385(8) yes
Ag3 S21 . . 2.952(7) yes
Ag4 S5 . . 2.604(6) yes
Ag4 S10 . 5_455 2.457(6) yes
Ag4 S14 . 7_565 2.509(8) yes
Ag5 S1 . . 2.467(6) yes
Ag5 S5 . 1_545 2.529(6) yes
Ag5 S13 . . 2.476(6) yes
Ag5 S16 . . 2.902(6) yes
Ag6 S2 . . 2.539(6) yes
Ag6 S4 . . 2.540(6) yes
Ag6 S13 . 7_555 2.550(6) yes
Ag6 S20 . . 2.906(6) yes
Ag7 S3 . . 2.519(6) yes
Ag7 S8 . . 2.530(6) yes
Ag7 S13 . . 2.568(6) yes
Ag8 S3 . . 2.513(6) yes
Ag8 S9 . . 2.612(6) yes
Ag8 S13 . 7_555 2.491(7) yes
Ag8 S20 . . 2.874(6) yes
Ag9 S6 . . 2.400(6) yes
Ag9 S11 . . 2.583(6) yes
Ag9 S13 . 7_555 2.470(7) yes
Ag10 S6 . . 2.592(6) yes
Ag10 S12 . . 2.503(6) yes
Ag10 S13 . 1_565 2.518(6) yes
Ag10 S16 . 1_565 2.979(7) yes
Ag11 S8 . . 2.565(6) yes
Ag11 S9 . . 2.483(6) yes
Ag11 S14 . 3_665 2.530(7) yes
Ag12 S11 . . 2.488(6) yes
Ag12 S12 . . 2.544(6) yes
Ag12 S14 . . 2.484(8) yes
Ag13 Cu3 . 6_545 2.811(3) yes
Ag13 S15 . . 2.399(6) yes
Ag13 S16 . . 2.562(6) yes
Ag14 Cu3 . 6_545 2.882(4) yes
Ag14 S8 . . 2.753(7) yes
Ag14 S16 . . 2.670(6) yes
Ag14 S19 . 6_545 2.550(6) yes
Ag15 S7 . . 2.410(7) yes
Ag15 S19 . 6_545 2.383(7) yes
Ag16 Cu1 . . 2.945(3) yes
Ag16 S1 . . 2.620(7) yes
Ag16 S15 . . 2.866(6) yes
Ag16 S17 . . 2.827(6) yes
Ag16 S22 . 6_545 2.608(6) yes
Ag17 Cu3 . 6_545 2.977(4) yes
Ag17 S3 . . 2.614(7) yes
Ag17 S16 . . 2.812(7) yes
Ag17 S18 . . 2.941(6) yes
Ag17 S22 . 6_545 2.583(6) yes
Ag18 Cu2 . 5_545 2.838(3) yes
Ag18 S8 . . 2.907(7) yes
Ag18 S18 . . 2.445(6) yes
Ag18 S21 . 5_545 2.458(7) yes
Ag19 Cu1 . . 2.789(4) yes
Ag19 S17 . . 2.422(6) yes
Ag19 S19 . . 2.457(6) yes
Ag20 S2 . . 2.611(7) yes
Ag20 S19 . . 2.903(6) yes
Ag20 S20 . . 2.815(6) yes
Ag20 S22 . 6_545 2.562(6) yes
Ag21 Cu3 . . 2.836(4) yes
Ag21 S18 . . 2.437(6) yes
Ag21 S20 . . 2.551(6) yes
Ag22 S9 . . 2.491(8) yes
Ag22 S15 . 6_555 2.433(8) yes
Ag23 Cu2 . . 2.764(4) yes
Ag23 S19 . . 2.421(6) yes
Ag23 S21 . . 2.383(7) yes
Ag24 Cu3 . . 2.831(6) yes
Ag24 S4 . . 2.645(8) yes
Ag24 S18 . 6_555 2.512(8) yes
Ag24 S20 . . 2.723(7) yes
Ag25 Cu3 . . 2.786(4) yes
Ag25 S11 . . 2.599(6) yes
Ag25 S20 . . 2.634(6) yes
Ag25 S22 . . 2.518(6) yes
Ag26 Cu1 . 5_555 2.881(4) yes
Ag26 S10 . . 2.817(7) yes
Ag26 S15 . 6_555 2.560(7) yes
Ag26 S17 . 5_555 2.684(6) yes
Ag27 Cu2 . . 2.783(5) yes
Ag27 S10 . 5_455 2.911(7) yes
Ag27 S15 . 1_565 2.460(6) yes
Ag27 S21 . . 2.605(7) yes
Ag28 S5 . . 2.377(6) yes
Ag28 S18 . 6_555 2.405(7) yes
Ag29 Cu3 . 6_555 2.817(6) yes
Ag29 S6 . . 2.678(8) yes
Ag29 S16 . 1_565 2.625(8) yes
Ag29 S22 . . 2.526(9) yes
Ag30 Cu1 . 5_555 2.858(3) yes
Ag30 S12 . . 2.718(6) yes
Ag30 S17 . 5_555 2.520(6) yes
Ag30 S22 . . 2.531(6) yes
B1 S17 . . 2.156(5) yes
B1 S17 . 2_555 2.156(5) yes
B2 S21 . . 2.157(6) yes
B2 S21 . 2_555 2.157(6) yes
B3 S16 . 6_555 2.371(7) yes
B3 S20 . . 2.405(7) yes

