#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504383.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_4504383
loop_
_publ_author_name
'Huang, Guo'
'Xu, Hanhui'
'Zhou, Xiao-Ping'
'Xu, Zhengtao'
'Li, Kunhao'
'Zeller, Matthias'
'Hunter, Allen D.'
_publ_section_title
;
 Assembly of Large Aromatic Selenoether Ligands into Cubic and
 Non-interpenetrated (10, 3)-aNets
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2542
_journal_paper_doi               10.1021/cg070447k
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C88 H68 Ag3 O2 Se8, 3(F6 Sb)'
_chemical_formula_sum            'C88 H68 Ag3 F18 O2 Sb3 Se8'
_chemical_formula_weight         2819.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           213
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   31.7406(7)
_cell_length_b                   31.7406(7)
_cell_length_c                   31.7406(7)
_cell_measurement_reflns_used    8372
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.31
_cell_volume                     31977.6(12)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            189665
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.093
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16080
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.540
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.293
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 4702 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         10947
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1259P)²+37.3783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                8412
_reflns_number_total             10947
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg070447k-file001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P4(1)32
_cod_database_code               4504383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag -0.0129(4) 0.1368(4) 0.7496(3) 0.039(2) Uani 0.279(6) 1 d PDU A 1
O1 O -0.0640(8) 0.1744(7) 0.7138(8) 0.082(5) Uani 0.559(12) 1 d PDU A 1
C41 C -0.0620(9) 0.2209(10) 0.7129(13) 0.099(6) Uani 0.559(12) 1 d PDU A 1
H41A H -0.0495 0.2305 0.6860 0.119 Uiso 0.559(12) 1 calc PR A 1
H41B H -0.0441 0.2313 0.7363 0.119 Uiso 0.559(12) 1 calc PR A 1
C42 C -0.1057(9) 0.2383(8) 0.7173(13) 0.099(6) Uani 0.559(12) 1 d PDU A 1
H42A H -0.1177 0.2457 0.6894 0.119 Uiso 0.559(12) 1 calc PR A 1
H42B H -0.1060 0.2635 0.7355 0.119 Uiso 0.559(12) 1 calc PR A 1
C43 C -0.1297(9) 0.2024(10) 0.7373(13) 0.123(8) Uani 0.559(12) 1 d PDU A 1
H43A H -0.1257 0.2018 0.7682 0.148 Uiso 0.559(12) 1 calc PR A 1
H43B H -0.1602 0.2041 0.7309 0.148 Uiso 0.559(12) 1 calc PR A 1
C44 C -0.1099(10) 0.1645(10) 0.7165(13) 0.123(8) Uani 0.559(12) 1 d PDU A 1
H44A H -0.1146 0.1388 0.7336 0.148 Uiso 0.559(12) 1 calc PR A 1
H44B H -0.1218 0.1600 0.6881 0.148 Uiso 0.559(12) 1 calc PR A 1
Ag2B Ag -0.0074(3) 0.1250 0.7426(3) 0.039(2) Uani 0.441(12) 2 d SPD A 2
O1B O -0.0585(9) 0.1641(10) 0.7067(10) 0.082(5) Uani 0.441(12) 1 d PD A 2
C41B C -0.0544(14) 0.1813(10) 0.6628(11) 0.099(6) Uani 0.441(12) 1 d PDU A 2
H41C H -0.0280 0.1712 0.6495 0.119 Uiso 0.441(12) 1 calc PR A 2
H41D H -0.0785 0.1723 0.6452 0.119 Uiso 0.441(12) 1 calc PR A 2
C42B C -0.0538(13) 0.2284(10) 0.6673(12) 0.099(6) Uani 0.441(12) 1 d PDU A 2
H42C H -0.0613 0.2426 0.6405 0.119 Uiso 0.441(12) 1 calc PR A 2
H42D H -0.0261 0.2387 0.6771 0.119 Uiso 0.441(12) 1 calc PR A 2
C43B C -0.0878(15) 0.2342(12) 0.7006(13) 0.123(8) Uani 0.441(12) 1 d PDU A 2
H43C H -0.0868 0.2627 0.7132 0.148 Uiso 0.441(12) 1 calc PR A 2
H43D H -0.1163 0.2289 0.6891 0.148 Uiso 0.441(12) 1 calc PR A 2
C44B C -0.0750(17) 0.2005(14) 0.7320(11) 0.123(8) Uani 0.441(12) 1 d PDU A 2
H44C H -0.0528 0.2114 0.7511 0.148 Uiso 0.441(12) 1 calc PR A 2
H44D H -0.0995 0.1917 0.7491 0.148 Uiso 0.441(12) 1 calc PR A 2
Ag1 Ag 0.00494(3) 0.17363(3) 0.99170(3) 0.0408(2) Uani 1 1 d . . .
C1 C 0.0134(3) 0.0909(3) 0.9210(3) 0.032(2) Uani 1 1 d U . .
C2 C -0.0099(3) 0.0856(3) 0.8840(3) 0.036(2) Uani 1 1 d U . .
H2A H -0.0398 0.0875 0.8844 0.043 Uiso 1 1 calc R . .
C3 C 0.0112(3) 0.0775(3) 0.8472(3) 0.032(2) Uani 1 1 d U A .
C4 C 0.0553(3) 0.0742(3) 0.8455(3) 0.033(2) Uani 1 1 d U . .
C5 C 0.0774(3) 0.0647(4) 0.8081(3) 0.036(2) Uani 1 1 d U . .
H5A H 0.0627 0.0637 0.7820 0.044 Uiso 1 1 calc R . .
C6 C 0.1197(3) 0.0570(3) 0.8092(3) 0.034(2) Uani 1 1 d U . .
H6A H 0.1339 0.0510 0.7835 0.041 Uiso 1 1 calc R . .
C7 C 0.1437(3) 0.0576(3) 0.8476(3) 0.029(2) Uani 1 1 d U . .
C8 C 0.1856(3) 0.0449(3) 0.8512(3) 0.034(2) Uani 1 1 d U . .
C9 C 0.2067(3) 0.0461(3) 0.8888(3) 0.034(2) Uani 1 1 d U . .
H9A H 0.2350 0.0365 0.8904 0.041 Uiso 1 1 calc R . .
C10 C 0.1868(3) 0.0613(3) 0.9243(3) 0.035(2) Uani 1 1 d U . .
C11 C 0.1450(3) 0.0735(3) 0.9238(3) 0.029(2) Uani 1 1 d U . .
C12 C 0.1223(4) 0.0870(3) 0.9609(3) 0.038(2) Uani 1 1 d U . .
H12A H 0.1373 0.0923 0.9862 0.046 Uiso 1 1 calc R . .
C13 C 0.0799(4) 0.0924(3) 0.9602(3) 0.036(2) Uani 1 1 d U . .
H13A H 0.0656 0.0993 0.9856 0.043 Uiso 1 1 calc R . .
C14 C 0.0562(3) 0.0880(3) 0.9220(3) 0.033(2) Uani 1 1 d U . .
C15 C 0.0778(3) 0.0792(3) 0.8842(3) 0.032(2) Uani 1 1 d U . .
C16 C 0.1219(3) 0.0711(3) 0.8849(3) 0.029(2) Uani 1 1 d U . .
C17 C -0.0738(4) 0.1001(4) 0.9619(3) 0.042(3) Uani 1 1 d U . .
C18 C -0.0922(4) 0.1358(4) 0.9492(5) 0.059(4) Uani 1 1 d U . .
H18A H -0.0765 0.1608 0.9439 0.071 Uiso 1 1 calc R . .
C19 C -0.1372(6) 0.1340(8) 0.9439(6) 0.097(7) Uani 1 1 d U . .
H19A H -0.1516 0.1593 0.9369 0.116 Uiso 1 1 calc R . .
C20 C -0.1594(6) 0.0997(11) 0.9483(7) 0.118(11) Uani 1 1 d U . .
H20A H -0.1885 0.1001 0.9414 0.142 Uiso 1 1 calc R . .
C21 C -0.1418(8) 0.0641(10) 0.9621(6) 0.121(11) Uani 1 1 d U . .
H21A H -0.1588 0.0399 0.9671 0.145 Uiso 1 1 calc R . .
C22 C -0.0968(6) 0.0625(7) 0.9694(5) 0.081(5) Uani 1 1 d U . .
H22A H -0.0834 0.0375 0.9787 0.097 Uiso 1 1 calc R . .
C23 C -0.0759(3) 0.0682(4) 0.8132(4) 0.044(3) Uani 1 1 d U A .
C24 C -0.0953(5) 0.1048(5) 0.8155(5) 0.063(4) Uani 1 1 d U . .
H24A H -0.0815 0.1306 0.8093 0.076 Uiso 1 1 calc R . .
C25 C -0.1377(5) 0.1030(7) 0.8277(6) 0.088(6) Uani 1 1 d U . .
H25A H -0.1534 0.1284 0.8292 0.105 Uiso 1 1 calc R . .
C26 C -0.1572(6) 0.0656(12) 0.8378(7) 0.121(10) Uani 1 1 d U . .
H26 H -0.1862 0.0653 0.8454 0.145 Uiso 1 1 calc R . .
C27 C -0.1366(8) 0.0319(10) 0.8368(11) 0.149(12) Uani 1 1 d U . .
H27 H -0.1499 0.0062 0.8442 0.179 Uiso 1 1 calc R . .
C28 C -0.0950(5) 0.0319(6) 0.8251(6) 0.087(5) Uani 1 1 d U . .
H28A H -0.0795 0.0063 0.8253 0.104 Uiso 1 1 calc R . .
C29 C 0.2618(4) -0.0025(4) 0.8239(3) 0.046(3) Uani 1 1 d U . .
C30 C 0.2938(4) 0.0258(4) 0.8357(4) 0.045(3) Uani 1 1 d U . .
H30A H 0.2892 0.0553 0.8339 0.054 Uiso 1 1 calc R . .
C31 C 0.3318(4) 0.0108(5) 0.8497(4) 0.061(4) Uani 1 1 d U . .
H31A H 0.3533 0.0300 0.8578 0.073 Uiso 1 1 calc R . .
C32 C 0.3390(5) -0.0300(7) 0.8522(5) 0.076(5) Uani 1 1 d U . .
H32A H 0.3653 -0.0393 0.8630 0.092 Uiso 1 1 calc R . .
C33 C 0.3091(6) -0.0608(5) 0.8393(4) 0.071(5) Uani 1 1 d U . .
H33A H 0.3157 -0.0900 0.8390 0.086 Uiso 1 1 calc R . .
C34 C 0.2686(6) -0.0454(5) 0.8268(4) 0.065(4) Uani 1 1 d U . .
H34A H 0.2465 -0.0646 0.8205 0.077 Uiso 1 1 calc R . .
C35 C 0.2682(4) 0.0400(4) 0.9663(3) 0.038(2) Uani 1 1 d U . .
C36 C 0.3023(4) 0.0661(4) 0.9710(4) 0.052(3) Uani 1 1 d U . .
H36A H 0.2984 0.0953 0.9763 0.063 Uiso 1 1 calc R . .
C37 C 0.3424(4) 0.0495(4) 0.9678(4) 0.053(3) Uani 1 1 d U . .
H37A H 0.3658 0.0678 0.9715 0.063 Uiso 1 1 calc R . .
C38 C 0.3494(4) 0.0090(5) 0.9599(4) 0.057(3) Uani 1 1 d U . .
H38A H 0.3775 -0.0012 0.9587 0.069 Uiso 1 1 calc R . .
C39 C 0.3174(5) -0.0175(4) 0.9535(4) 0.054(3) Uani 1 1 d U . .
H39A H 0.3231 -0.0460 0.9464 0.064 Uiso 1 1 calc R . .
C40 C 0.2744(4) -0.0033(4) 0.9572(3) 0.045(3) Uani 1 1 d U . .
H40A H 0.2514 -0.0221 0.9537 0.054 Uiso 1 1 calc R . .
F1 F -0.0146(4) 0.6671(4) 0.0573(4) 0.122(5) Uani 1 1 d DU . .
F2 F -0.0182(3) 0.7382(3) 0.0990(4) 0.088(3) Uani 1 1 d DU . .
F3 F 0.0342(4) 0.7087(3) 0.1571(3) 0.089(3) Uani 1 1 d DU . .
F4 F 0.0388(5) 0.6367(3) 0.1162(5) 0.138(6) Uani 1 1 d DU . .
F5 F -0.0364(4) 0.6675(4) 0.1363(5) 0.146(6) Uani 1 1 d DU . .
F6 F 0.0556(3) 0.7077(3) 0.0763(3) 0.084(3) Uani 1 1 d DU . .
F7 F 0.0787(5) 0.1387(3) 0.1340(4) 0.124(5) Uani 1 1 d DU . .
F8 F 0.0601(3) 0.1193(3) 0.0577(3) 0.073(2) Uani 1 1 d DU . .
F9 F 0.9213(8) 0.8565(6) 0.8844(8) 0.116(9) Uani 0.50 1 d PDU . .
F10 F 0.9008(12) 0.9551(8) 0.9419(12) 0.24(2) Uani 0.50 1 d PDU . .
Sb1 Sb 0.01013(4) 0.68707(3) 0.10758(4) 0.0779(4) Uani 1 1 d D . .
Sb2 Sb 0.09758(2) 0.09758(2) 0.09758(2) 0.0399(3) Uani 1 3 d SD . .
Sb3 Sb 0.90892(11) 0.90892(11) 0.90892(11) 0.1035(15) Uani 0.50 3 d SPD . .
Se1 Se -0.01478(4) 0.09752(4) 0.97558(3) 0.0375(3) Uani 1 1 d . . .
Se2 Se -0.01852(4) 0.06457(5) 0.79557(4) 0.0487(3) Uani 1 1 d . . .
Se3 Se 0.20944(3) 0.01744(3) 0.80188(3) 0.0354(2) Uani 1 1 d . . .
Se4 Se 0.21346(3) 0.06093(3) 0.97897(3) 0.0319(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
Ag2 Ag2 O1 120.2(7) 22_455 .
Ag2 Ag2 Se2 94.7(14) 22_455 22_455
O1 Ag2 Se2 95.2(8) . 22_455
Ag2 Ag2 Se2 65.3(13) 22_455 .
O1 Ag2 Se2 130.7(8) . .
Se2 Ag2 Se2 134.2(5) 22_455 .
C41 O1 C44 105(2) . .
C41 O1 Ag2 119.7(19) . .
C44 O1 Ag2 123(2) . .
O1 C41 C42 108.9(18) . .
O1 C41 H41A 109.9 . .
C42 C41 H41A 109.9 . .
O1 C41 H41B 109.9 . .
C42 C41 H41B 109.9 . .
H41A C41 H41B 108.3 . .
C41 C42 C43 103.3(14) . .
C41 C42 H42A 111.1 . .
C43 C42 H42A 111.1 . .
C41 C42 H42B 111.1 . .
C43 C42 H42B 111.1 . .
H42A C42 H42B 109.1 . .
C44 C43 C42 101.9(15) . .
C44 C43 H43A 111.4 . .
C42 C43 H43A 111.4 . .
C44 C43 H43B 111.4 . .
C42 C43 H43B 111.4 . .
H43A C43 H43B 109.3 . .
O1 C44 C43 105.4(19) . .
O1 C44 H44A 110.7 . .
C43 C44 H44A 110.7 . .
O1 C44 H44B 110.7 . .
C43 C44 H44B 110.7 . .
H44A C44 H44B 108.8 . .
O1B Ag2B O1B 66.8(17) . 22_455
O1B Ag2B Se2 89.5(9) . 22_455
O1B Ag2B Se2 128.2(9) 22_455 22_455
O1B Ag2B Se2 128.2(9) . .
O1B Ag2B Se2 89.5(9) 22_455 .
Se2 Ag2B Se2 137.3(6) 22_455 .
C44B O1B C41B 104(2) . .
C44B O1B Ag2B 113(2) . .
C41B O1B Ag2B 126(2) . .
C42B C41B O1B 106(2) . .
C42B C41B H41C 110.6 . .
O1B C41B H41C 110.6 . .
C42B C41B H41D 110.6 . .
O1B C41B H41D 110.6 . .
H41C C41B H41D 108.7 . .
C41B C42B C43B 100.2(16) . .
C41B C42B H42C 111.7 . .
C43B C42B H42C 111.7 . .
C41B C42B H42D 111.7 . .
C43B C42B H42D 111.7 . .
H42C C42B H42D 109.5 . .
C44B C43B C42B 100.4(16) . .
C44B C43B H43C 111.7 . .
C42B C43B H43C 111.7 . .
C44B C43B H43D 111.7 . .
C42B C43B H43D 111.7 . .
H43C C43B H43D 109.5 . .
O1B C44B C43B 106.5(19) . .
O1B C44B H44C 110.4 . .
C43B C44B H44C 110.4 . .
O1B C44B H44D 110.4 . .
C43B C44B H44D 110.4 . .
H44C C44B H44D 108.6 . .
Se1 Ag1 Se3 138.04(5) . 22_455
Se1 Ag1 Se4 122.63(5) . 5_456
Se3 Ag1 Se4 99.25(4) 22_455 5_456
C14 C1 C2 122.7(9) . .
C14 C1 Se1 116.3(8) . .
C2 C1 Se1 120.8(8) . .
C3 C2 C1 118.6(10) . .
C3 C2 H2A 120.7 . .
C1 C2 H2A 120.7 . .
C2 C3 C4 122.2(10) . .
C2 C3 Se2 121.6(8) . .
C4 C3 Se2 116.0(7) . .
C3 C4 C5 122.9(10) . .
C3 C4 C15 117.3(9) . .
C5 C4 C15 119.7(9) . .
C6 C5 C4 120.5(9) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C5 C6 C7 122.5(9) . .
C5 C6 H6A 118.7 . .
C7 C6 H6A 118.7 . .
C8 C7 C16 118.5(9) . .
C8 C7 C6 124.7(9) . .
C16 C7 C6 116.7(9) . .
C9 C8 C7 122.1(9) . .
C9 C8 Se3 121.5(8) . .
C7 C8 Se3 115.8(7) . .
C8 C9 C10 119.8(10) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C9 C10 C11 121.8(10) . .
C9 C10 Se4 122.2(8) . .
C11 C10 Se4 115.6(8) . .
C10 C11 C16 119.0(9) . .
C10 C11 C12 123.6(10) . .
C16 C11 C12 117.4(9) . .
C13 C12 C11 121.3(10) . .
C13 C12 H12A 119.4 . .
C11 C12 H12A 119.4 . .
C12 C13 C14 121.5(10) . .
C12 C13 H13A 119.2 . .
C14 C13 H13A 119.2 . .
C1 C14 C15 118.7(9) . .
C1 C14 C13 122.4(10) . .
C15 C14 C13 118.8(10) . .
C14 C15 C16 120.0(9) . .
C14 C15 C4 120.5(10) . .
C16 C15 C4 119.2(9) . .
C15 C16 C7 120.8(9) . .
C15 C16 C11 120.5(9) . .
C7 C16 C11 118.5(9) . .
C18 C17 C22 122.6(14) . .
C18 C17 Se1 122.0(10) . .
C22 C17 Se1 115.2(12) . .
C17 C18 C19 115.7(16) . .
C17 C18 H18A 122.1 . .
C19 C18 H18A 122.1 . .
C20 C19 C18 124(2) . .
C20 C19 H19A 118.1 . .
C18 C19 H19A 118.1 . .
C19 C20 C21 121(2) . .
C19 C20 H20A 119.4 . .
C21 C20 H20A 119.4 . .
C20 C21 C22 120(2) . .
C20 C21 H21A 120.2 . .
C22 C21 H21A 120.2 . .
C17 C22 C21 117(2) . .
C17 C22 H22A 121.6 . .
C21 C22 H22A 121.6 . .
C24 C23 C28 121.6(14) . .
C24 C23 Se2 121.1(11) . .
C28 C23 Se2 117.2(12) . .
C23 C24 C25 115.4(16) . .
C23 C24 H24A 122.3 . .
C25 C24 H24A 122.3 . .
C26 C25 C24 122.1(19) . .
C26 C25 H25A 118.9 . .
C24 C25 H25A 118.9 . .
C27 C26 C25 120(2) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 121(3) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C23 C28 C27 120(2) . .
C23 C28 H28A 119.8 . .
C27 C28 H28A 119.8 . .
C34 C29 C30 119.8(13) . .
C34 C29 Se3 119.1(12) . .
C30 C29 Se3 121.0(9) . .
C31 C30 C29 119.9(13) . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C32 C31 C30 120.9(16) . .
C32 C31 H31A 119.6 . .
C30 C31 H31A 119.6 . .
C31 C32 C33 123.0(15) . .
C31 C32 H32A 118.5 . .
C33 C32 H32A 118.5 . .
C32 C33 C34 116.3(14) . .
C32 C33 H33A 121.8 . .
C34 C33 H33A 121.8 . .
C29 C34 C33 119.7(16) . .
C29 C34 H34A 120.1 . .
C33 C34 H34A 120.1 . .
C36 C35 C40 119.9(11) . .
C36 C35 Se4 119.1(9) . .
C40 C35 Se4 120.6(9) . .
C35 C36 C37 119.3(12) . .
C35 C36 H36A 120.3 . .
C37 C36 H36A 120.3 . .
C38 C37 C36 122.4(13) . .
C38 C37 H37A 118.8 . .
C36 C37 H37A 118.8 . .
C37 C38 C39 120.8(12) . .
C37 C38 H38A 119.6 . .
C39 C38 H38A 119.6 . .
C38 C39 C40 120.7(12) . .
C38 C39 H39A 119.6 . .
C40 C39 H39A 119.6 . .
C35 C40 C39 116.7(12) . .
C35 C40 H40A 121.6 . .
C39 C40 H40A 121.6 . .
F9 F9 Sb3 127.6(10) 14_666 .
F5 Sb1 F4 91.7(6) . .
F5 Sb1 F6 177.3(7) . .
F4 Sb1 F6 90.1(5) . .
F5 Sb1 F2 88.8(6) . .
F4 Sb1 F2 179.4(6) . .
F6 Sb1 F2 89.5(4) . .
F5 Sb1 F3 92.0(6) . .
F4 Sb1 F3 89.5(6) . .
F6 Sb1 F3 90.1(5) . .
F2 Sb1 F3 90.0(4) . .
F5 Sb1 F1 88.4(7) . .
F4 Sb1 F1 92.3(6) . .
F6 Sb1 F1 89.4(5) . .
F2 Sb1 F1 88.2(5) . .
F3 Sb1 F1 178.2(5) . .
F7 Sb2 F7 89.4(7) 9 5
F7 Sb2 F7 89.4(7) 9 .
F7 Sb2 F7 89.4(7) 5 .
F7 Sb2 F8 90.0(5) 9 .
F7 Sb2 F8 176.9(5) 5 .
F7 Sb2 F8 87.5(5) . .
F7 Sb2 F8 87.5(5) 9 9
F7 Sb2 F8 90.0(5) 5 9
F7 Sb2 F8 176.9(5) . 9
F8 Sb2 F8 93.0(4) . 9
F7 Sb2 F8 176.9(5) 9 5
F7 Sb2 F8 87.5(5) 5 5
F7 Sb2 F8 90.0(5) . 5
F8 Sb2 F8 93.0(4) . 5
F8 Sb2 F8 93.0(4) 9 5
F10 Sb3 F10 74(2) . 9
F10 Sb3 F10 74(2) . 5
F10 Sb3 F10 74(2) 9 5
F10 Sb3 F9 169.0(17) . .
F10 Sb3 F9 106.4(17) 9 .
F10 Sb3 F9 95.1(13) 5 .
F10 Sb3 F9 106.4(17) . 5
F10 Sb3 F9 95.1(13) 9 5
F10 Sb3 F9 169.0(17) 5 5
F9 Sb3 F9 84.5(12) . 5
F10 Sb3 F9 95.1(13) . 9
F10 Sb3 F9 169.0(17) 9 9
F10 Sb3 F9 106.4(17) 5 9
F9 Sb3 F9 84.5(12) . 9
F9 Sb3 F9 84.5(12) 5 9
C17 Se1 C1 104.4(4) . .
C17 Se1 Ag1 104.1(4) . .
C1 Se1 Ag1 99.6(3) . .
C23 Se2 C3 101.8(5) . .
C23 Se2 Ag2 113.7(5) . 22_455
C3 Se2 Ag2 112.9(4) . 22_455
C23 Se2 Ag2B 106.1(4) . .
C3 Se2 Ag2B 109.1(4) . .
Ag2 Se2 Ag2B 10.4(3) 22_455 .
C23 Se2 Ag2 99.7(5) . .
C3 Se2 Ag2 104.1(4) . .
Ag2 Se2 Ag2 20.0(6) 22_455 .
Ag2B Se2 Ag2 9.6(3) . .
C29 Se3 C8 101.1(5) . .
C29 Se3 Ag1 96.0(4) . 22_455
C8 Se3 Ag1 107.0(3) . 22_455
C35 Se4 C10 102.2(5) . .
C35 Se4 Ag1 102.1(3) . 9_546
C10 Se4 Ag1 94.3(3) . 9_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag2 Ag2 0.93(3) 22_455
Ag2 O1 2.312(15) .
Ag2 Se2 2.482(12) 22_455
Ag2 Se2 2.723(12) .
O1 C41 1.48(2) .
O1 C44 1.49(3) .
C41 C42 1.50(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.51(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.51(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
Ag2B O1B 2.339(17) .
Ag2B O1B 2.339(17) 22_455
Ag2B Se2 2.574(5) 22_455
Ag2B Se2 2.575(5) .
O1B C44B 1.50(3) .
O1B C41B 1.50(3) .
C41B C42B 1.50(2) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C42B C43B 1.52(3) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B C44B 1.52(2) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
Ag1 Se1 2.5475(14) .
Ag1 Se3 2.6013(14) 22_455
Ag1 Se4 2.6658(13) 5_456
C1 C14 1.359(15) .
C1 C2 1.399(15) .
C1 Se1 1.962(10) .
C2 C3 1.372(14) .
C2 H2A 0.9500 .
C3 C4 1.404(14) .
C3 Se2 1.934(10) .
C4 C5 1.412(15) .
C4 C15 1.428(14) .
C5 C6 1.367(15) .
C5 H5A 0.9500 .
C6 C7 1.438(14) .
C6 H6A 0.9500 .
C7 C8 1.394(15) .
C7 C16 1.437(13) .
C8 C9 1.369(15) .
C8 Se3 1.946(10) .
C9 C10 1.380(15) .
C9 H9A 0.9500 .
C10 C11 1.383(15) .
C10 Se4 1.929(11) .
C11 C16 1.438(14) .
C11 C12 1.446(14) .
C12 C13 1.357(16) .
C12 H12A 0.9500 .
C13 C14 1.436(15) .
C13 H13A 0.9500 .
C14 C15 1.411(14) .
C15 C16 1.423(15) .
C17 C18 1.336(18) .
C17 C22 1.42(2) .
C17 Se1 1.926(12) .
C18 C19 1.44(2) .
C18 H18A 0.9500 .
C19 C20 1.30(3) .
C19 H19A 0.9500 .
C20 C21 1.34(4) .
C20 H20A 0.9500 .
C21 C22 1.45(3) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.318(19) .
C23 C28 1.36(2) .
C23 Se2 1.909(11) .
C24 C25 1.40(2) .
C24 H24A 0.9500 .
C25 C26 1.38(3) .
C25 H25A 0.9500 .
C26 C27 1.25(4) .
C26 H26 0.9500 .
C27 C28 1.37(3) .
C27 H27 0.9500 .
C28 H28A 0.9500 .
C29 C34 1.383(19) .
C29 C30 1.408(19) .
C29 Se3 1.910(11) .
C30 C31 1.372(18) .
C30 H30A 0.9500 .
C31 C32 1.32(2) .
C31 H31A 0.9500 .
C32 C33 1.42(3) .
C32 H32A 0.9500 .
C33 C34 1.43(2) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.372(17) .
C35 C40 1.418(16) .
C35 Se4 1.905(11) .
C36 C37 1.377(18) .
C36 H36A 0.9500 .
C37 C38 1.33(2) .
C37 H37A 0.9500 .
C38 C39 1.33(2) .
C38 H38A 0.9500 .
C39 C40 1.442(18) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
F1 Sb1 1.888(10) .
F2 Sb1 1.875(8) .
F3 Sb1 1.879(9) .
F4 Sb1 1.861(10) .
F5 Sb1 1.844(10) .
F6 Sb1 1.869(8) .
F7 Sb2 1.845(8) .
F8 Sb2 1.868(7) .
F9 F9 1.39(5) 14_666
F9 Sb3 1.877(13) .
F10 Sb3 1.819(15) .
Sb2 F7 1.844(8) 9
Sb2 F7 1.845(8) 5
Sb2 F8 1.868(7) 9
Sb2 F8 1.868(7) 5
Sb3 F10 1.819(15) 9
Sb3 F10 1.820(15) 5
Sb3 F9 1.877(13) 5
Sb3 F9 1.877(13) 9
Se2 Ag2 2.482(12) 22_455
Se3 Ag1 2.6011(14) 22_455
Se4 Ag1 2.6659(13) 9_546
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_4
Ag2 Ag2 O1 C41 -134(3) 22_455 .
Se2 Ag2 O1 C41 -36(2) 22_455 .
Se2 Ag2 O1 C41 144(2) . .
Ag2 Ag2 O1 C44 90(3) 22_455 .
Se2 Ag2 O1 C44 -172(2) 22_455 .
Se2 Ag2 O1 C44 8(3) . .
C44 O1 C41 C42 3(4) . .
Ag2 O1 C41 C42 -140(3) . .
O1 C41 C42 C43 21(4) . .
C41 C42 C43 C44 -36(4) . .
C41 O1 C44 C43 -26(3) . .
Ag2 O1 C44 C43 115(3) . .
C42 C43 C44 O1 39(3) . .
O1B Ag2B O1B C44B 154(4) 22_455 .
Se2 Ag2B O1B C44B -73(3) 22_455 .
Se2 Ag2B O1B C44B 85(3) . .
O1B Ag2B O1B C41B -76(3) 22_455 .
Se2 Ag2B O1B C41B 56(3) 22_455 .
Se2 Ag2B O1B C41B -146(2) . .
C44B O1B C41B C42B 19(4) . .
Ag2B O1B C41B C42B -114(3) . .
O1B C41B C42B C43B -41(3) . .
C41B C42B C43B C44B 46(4) . .
C41B O1B C44B C43B 11(4) . .
Ag2B O1B C44B C43B 151(3) . .
C42B C43B C44B O1B -36(4) . .
C14 C1 C2 C3 -0.6(16) . .
Se1 C1 C2 C3 -174.6(8) . .
C1 C2 C3 C4 0.4(16) . .
C1 C2 C3 Se2 174.2(8) . .
C2 C3 C4 C5 178.1(10) . .
Se2 C3 C4 C5 3.9(14) . .
C2 C3 C4 C15 0.7(16) . .
Se2 C3 C4 C15 -173.5(7) . .
C3 C4 C5 C6 -172.2(11) . .
C15 C4 C5 C6 5.1(16) . .
C4 C5 C6 C7 0.7(17) . .
C5 C6 C7 C8 171.6(11) . .
C5 C6 C7 C16 -6.4(15) . .
C16 C7 C8 C9 -2.0(15) . .
C6 C7 C8 C9 -179.9(10) . .
C16 C7 C8 Se3 169.1(7) . .
C6 C7 C8 Se3 -8.9(14) . .
C7 C8 C9 C10 -1.7(16) . .
Se3 C8 C9 C10 -172.2(8) . .
C8 C9 C10 C11 3.4(16) . .
C8 C9 C10 Se4 176.3(8) . .
C9 C10 C11 C16 -1.3(15) . .
Se4 C10 C11 C16 -174.7(7) . .
C9 C10 C11 C12 176.0(10) . .
Se4 C10 C11 C12 2.6(13) . .
C10 C11 C12 C13 -169.7(10) . .
C16 C11 C12 C13 7.7(15) . .
C11 C12 C13 C14 -4.7(16) . .
C2 C1 C14 C15 -0.3(16) . .
Se1 C1 C14 C15 174.0(7) . .
C2 C1 C14 C13 -178.3(10) . .
Se1 C1 C14 C13 -4.1(14) . .
C12 C13 C14 C1 176.1(10) . .
C12 C13 C14 C15 -2.0(16) . .
C1 C14 C15 C16 -172.6(9) . .
C13 C14 C15 C16 5.5(15) . .
C1 C14 C15 C4 1.4(15) . .
C13 C14 C15 C4 179.5(9) . .
C3 C4 C15 C14 -1.6(15) . .
C5 C4 C15 C14 -179.1(10) . .
C3 C4 C15 C16 172.5(9) . .
C5 C4 C15 C16 -5.0(15) . .
C14 C15 C16 C7 173.3(9) . .
C4 C15 C16 C7 -0.8(14) . .
C14 C15 C16 C11 -2.4(14) . .
C4 C15 C16 C11 -176.5(9) . .
C8 C7 C16 C15 -171.8(9) . .
C6 C7 C16 C15 6.3(14) . .
C8 C7 C16 C11 3.9(14) . .
C6 C7 C16 C11 -178.0(9) . .
C10 C11 C16 C15 173.4(9) . .
C12 C11 C16 C15 -4.1(14) . .
C10 C11 C16 C7 -2.3(14) . .
C12 C11 C16 C7 -179.8(9) . .
C22 C17 C18 C19 1(2) . .
Se1 C17 C18 C19 -174.2(11) . .
C17 C18 C19 C20 -5(3) . .
C18 C19 C20 C21 7(3) . .
C19 C20 C21 C22 -5(3) . .
C18 C17 C22 C21 1(2) . .
Se1 C17 C22 C21 176.0(12) . .
C20 C21 C22 C17 1(3) . .
C28 C23 C24 C25 -5(2) . .
Se2 C23 C24 C25 178.4(11) . .
C23 C24 C25 C26 2(3) . .
C24 C25 C26 C27 1(4) . .
C25 C26 C27 C28 -1(5) . .
C24 C23 C28 C27 5(3) . .
Se2 C23 C28 C27 -178(2) . .
C26 C27 C28 C23 -2(5) . .
C34 C29 C30 C31 0.3(17) . .
Se3 C29 C30 C31 -177.2(9) . .
C29 C30 C31 C32 0.5(19) . .
C30 C31 C32 C33 2(2) . .
C31 C32 C33 C34 -6(2) . .
C30 C29 C34 C33 -3.7(17) . .
Se3 C29 C34 C33 173.8(9) . .
C32 C33 C34 C29 6.1(18) . .
C40 C35 C36 C37 -1.7(18) . .
Se4 C35 C36 C37 170.6(10) . .
C35 C36 C37 C38 1(2) . .
C36 C37 C38 C39 2(2) . .
C37 C38 C39 C40 -3(2) . .
C36 C35 C40 C39 0.2(16) . .
Se4 C35 C40 C39 -172.0(8) . .
C38 C39 C40 C35 2.3(17) . .
F9 F9 Sb3 F10 119(7) 14_666 .
F9 F9 Sb3 F10 -148(3) 14_666 9
F9 F9 Sb3 F10 136(4) 14_666 5
F9 F9 Sb3 F9 -55(3) 14_666 5
F9 F9 Sb3 F9 30(3) 14_666 9
C18 C17 Se1 C1 -82.5(11) . .
C22 C17 Se1 C1 102.3(10) . .
C18 C17 Se1 Ag1 21.6(11) . .
C22 C17 Se1 Ag1 -153.7(9) . .
C14 C1 Se1 C17 -179.7(8) . .
C2 C1 Se1 C17 -5.4(10) . .
C14 C1 Se1 Ag1 72.9(8) . .
C2 C1 Se1 Ag1 -112.8(8) . .
Se3 Ag1 Se1 C17 -113.3(3) 22_455 .
Se4 Ag1 Se1 C17 71.0(3) 5_456 .
Se3 Ag1 Se1 C1 -5.6(3) 22_455 .
Se4 Ag1 Se1 C1 178.6(3) 5_456 .
C24 C23 Se2 C3 82.3(12) . .
C28 C23 Se2 C3 -94.5(13) . .
C24 C23 Se2 Ag2 -39.4(13) . 22_455
C28 C23 Se2 Ag2 143.8(12) . 22_455
C24 C23 Se2 Ag2B -31.9(12) . .
C28 C23 Se2 Ag2B 151.3(12) . .
C24 C23 Se2 Ag2 -24.5(12) . .
C28 C23 Se2 Ag2 158.7(12) . .
C2 C3 Se2 C23 1.0(10) . .
C4 C3 Se2 C23 175.3(8) . .
C2 C3 Se2 Ag2 123.3(9) . 22_455
C4 C3 Se2 Ag2 -62.5(9) . 22_455
C2 C3 Se2 Ag2B 112.9(8) . .
C4 C3 Se2 Ag2B -72.9(8) . .
C2 C3 Se2 Ag2 104.3(9) . .
C4 C3 Se2 Ag2 -81.4(9) . .
O1B Ag2B Se2 C23 -16.9(12) . .
O1B Ag2B Se2 C23 -76.3(9) 22_455 .
Se2 Ag2B Se2 C23 129.5(4) 22_455 .
O1B Ag2B Se2 C3 -125.9(12) . .
O1B Ag2B Se2 C3 174.7(9) 22_455 .
Se2 Ag2B Se2 C3 20.5(3) 22_455 .
O1B Ag2B Se2 Ag2 121(3) . 22_455
O1B Ag2B Se2 Ag2 62(3) 22_455 22_455
Se2 Ag2B Se2 Ag2 -92(3) 22_455 22_455
O1B Ag2B Se2 Ag2 -66(3) . .
O1B Ag2B Se2 Ag2 -126(3) 22_455 .
Se2 Ag2B Se2 Ag2 80(3) 22_455 .
Ag2 Ag2 Se2 C23 -136.3(6) 22_455 .
O1 Ag2 Se2 C23 -26.8(11) . .
Se2 Ag2 Se2 C23 152.4(7) 22_455 .
Ag2 Ag2 Se2 C3 118.8(6) 22_455 .
O1 Ag2 Se2 C3 -131.7(10) . .
Se2 Ag2 Se2 C3 47.5(8) 22_455 .
O1 Ag2 Se2 Ag2 109.5(11) . 22_455
Se2 Ag2 Se2 Ag2 -71.3(9) 22_455 22_455
Ag2 Ag2 Se2 Ag2B -4(3) 22_455 .
O1 Ag2 Se2 Ag2B 106(3) . .
Se2 Ag2 Se2 Ag2B -75(3) 22_455 .
C34 C29 Se3 C8 114.5(9) . .
C30 C29 Se3 C8 -68.0(9) . .
C34 C29 Se3 Ag1 -136.8(9) . 22_455
C30 C29 Se3 Ag1 40.7(9) . 22_455
C9 C8 Se3 C29 0.6(10) . .
C7 C8 Se3 C29 -170.5(8) . .
C9 C8 Se3 Ag1 -99.3(9) . 22_455
C7 C8 Se3 Ag1 89.6(8) . 22_455
C36 C35 Se4 C10 113.2(10) . .
C40 C35 Se4 C10 -74.5(9) . .
C36 C35 Se4 Ag1 -149.6(9) . 9_546
C40 C35 Se4 Ag1 22.7(9) . 9_546
C9 C10 Se4 C35 3.7(10) . .
C11 C10 Se4 C35 177.0(8) . .
C9 C10 Se4 Ag1 -99.7(9) . 9_546
C11 C10 Se4 Ag1 73.6(8) . 9_546
