#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:07:18 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/64/7706445.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_7706445
loop_
_publ_author_name
'Zhuge, Jing'
'Rouhani, Farzaneh'
'Bigdeli, Fahime'
'Gao, Xue-Mei'
'Kaviani, Hamed'
'Li, Hong-Jing'
'Wang, Wei'
'Hu, Mao-Lin'
'Liu, Kuan-Guan'
'Morsali, Ali'
_publ_section_title
;
 Stable supercapacitor electrode based on two-dimensional high nucleus
 silver nano-clusters as a green energy source.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2606
_journal_page_last               2615
_journal_paper_doi               10.1039/d0dt03608k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C39 H49 Ag7 F28 N4 O12 S3'
_chemical_formula_weight         2149.09
_chemical_name_common            Ag14(SPri)6(C9F14O4)4(DMF)8
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-31 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.979(2)
_cell_angle_beta                 114.333(2)
_cell_angle_gamma                91.691(3)
_cell_formula_units_Z            2
_cell_length_a                   14.4362(8)
_cell_length_b                   14.7992(8)
_cell_length_c                   16.4497(8)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.52
_cell_volume                     3174.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55364
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.463
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.703
_exptl_transmission_factor_min   0.608
_refine_diff_density_max         2.608
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         12476
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0560P)²+8.5740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8997
_reflns_number_total             12476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03608k2.cif
_cod_data_source_block           P
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706445.cif.
;
_cod_database_code               7706445
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.719
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.12356(4) 0.34994(3) 0.50029(3) 0.04317(13) Uani 1 1 d . . . . .
Ag2 Ag -0.05567(4) 0.38825(3) 0.33907(3) 0.04378(13) Uani 1 1 d . . . . .
Ag3 Ag -0.24155(4) 0.35237(3) 0.36293(3) 0.04386(13) Uani 1 1 d . . . . .
Ag4 Ag -0.18498(4) 0.25723(4) 0.52087(3) 0.04431(13) Uani 1 1 d . . . . .
Ag5 Ag 0.13148(4) 0.52102(3) 0.40825(3) 0.04720(14) Uani 1 1 d . . . . .
Ag6 Ag 0.03309(4) 0.29582(4) 0.62363(3) 0.05287(15) Uani 1 1 d . . . . .
Ag7 Ag 0.21609(5) 0.45493(5) 0.69730(4) 0.0691(2) Uani 1 1 d . . . . .
S1 S -0.06072(12) 0.28307(10) 0.44858(9) 0.0347(3) Uani 1 1 d . . . . .
C101 C -0.0625(5) 0.1673(4) 0.3905(4) 0.0367(13) Uani 1 1 d . . . . .
H101 H -0.0124 0.1700 0.3630 0.044 Uiso 1 1 calc R U . . .
C102 C -0.0300(6) 0.0997(5) 0.4572(5) 0.0566(19) Uani 1 1 d . . . . .
H10A H -0.0793 0.0947 0.4837 0.085 Uiso 1 1 calc R U . . .
H10B H 0.0376 0.1202 0.5047 0.085 Uiso 1 1 calc R U . . .
H10C H -0.0272 0.0400 0.4266 0.085 Uiso 1 1 calc R U . . .
C103 C -0.1659(6) 0.1402(5) 0.3168(5) 0.060(2) Uani 1 1 d . . . . .
H10D H -0.1647 0.0816 0.2835 0.090 Uiso 1 1 calc R U . . .
H10E H -0.1851 0.1867 0.2758 0.090 Uiso 1 1 calc R U . . .
H10F H -0.2156 0.1344 0.3427 0.090 Uiso 1 1 calc R U . . .
S2 S 0.24248(12) 0.48977(10) 0.56219(10) 0.0375(3) Uani 1 1 d . . . . .
C201 C -0.0532(5) 0.5361(5) 0.1861(4) 0.0488(16) Uani 1 1 d . . . . .
H201 H -0.0563 0.4698 0.1649 0.059 Uiso 1 1 calc R U . . .
C202 C -0.1506(6) 0.5731(6) 0.1265(5) 0.067(2) Uani 1 1 d . . . . .
H20A H -0.1490 0.6381 0.1466 0.101 Uiso 1 1 calc R U . . .
H20B H -0.2086 0.5402 0.1298 0.101 Uiso 1 1 calc R U . . .
H20C H -0.1576 0.5652 0.0643 0.101 Uiso 1 1 calc R U . . .
C203 C 0.0395(6) 0.5830(6) 0.1839(5) 0.066(2) Uani 1 1 d . . . . .
H20D H 0.0311 0.5804 0.1214 0.099 Uiso 1 1 calc R U . . .
H20E H 0.1000 0.5522 0.2183 0.099 Uiso 1 1 calc R U . . .
H20F H 0.0478 0.6467 0.2104 0.099 Uiso 1 1 calc R U . . .
S3 S -0.04289(14) 0.54778(12) 0.30287(11) 0.0485(4) Uani 1 1 d . . . . .
C301 C 0.3661(6) 0.4620(6) 0.5615(7) 0.072(2) Uani 1 1 d . . . . .
H301 H 0.3499 0.4408 0.4970 0.087 Uiso 1 1 calc R U . . .
C302 C 0.4010(11) 0.3820(11) 0.6081(12) 0.158(6) Uani 1 1 d . U . . .
H30A H 0.4758 0.3856 0.6353 0.237 Uiso 1 1 calc R U . . .
H30B H 0.3744 0.3266 0.5650 0.237 Uiso 1 1 calc R U . . .
H30C H 0.3763 0.3805 0.6552 0.237 Uiso 1 1 calc R U . . .
C303 C 0.4360(7) 0.5380(7) 0.5844(9) 0.104(4) Uani 1 1 d . . . . .
H30D H 0.4416 0.5723 0.6407 0.156 Uiso 1 1 calc R U . . .
H30E H 0.4126 0.5772 0.5364 0.156 Uiso 1 1 calc R U . . .
H30F H 0.5029 0.5178 0.5921 0.156 Uiso 1 1 calc R U . . .
O1 O 0.1042(4) 0.3061(3) 0.3381(3) 0.0483(11) Uani 1 1 d . . . . .
O2 O 0.1855(4) 0.4231(3) 0.3123(3) 0.0570(13) Uani 1 1 d . . . . .
O3 O 0.0284(4) 0.1652(4) 0.6809(3) 0.0572(13) Uani 1 1 d . . . . .
O4 O -0.1409(4) 0.1623(4) 0.6359(4) 0.0615(14) Uani 1 1 d . . . . .
C1 C 0.1519(5) 0.3431(5) 0.3009(4) 0.0433(15) Uani 1 1 d . . . . .
C2 C 0.1725(5) 0.2769(4) 0.2311(4) 0.0416(14) Uani 1 1 d . . . . .
C3 C 0.0794(5) 0.2587(4) 0.1398(4) 0.0407(14) Uani 1 1 d . . . . .
C4 C 0.1001(5) 0.2097(4) 0.0612(4) 0.0406(14) Uani 1 1 d . . . . .
C5 C 0.0032(5) 0.1691(4) -0.0224(4) 0.0397(14) Uani 1 1 d . . . . .
C6 C 0.0225(5) 0.1350(4) -0.1061(4) 0.0433(15) Uani 1 1 d . . . . .
C7 C -0.0647(6) 0.0747(5) -0.1822(4) 0.0492(17) Uani 1 1 d . . . . .
C8 C -0.0524(6) 0.0540(5) 0.7284(4) 0.0497(17) Uani 1 1 d . . . . .
C9 C -0.0559(6) 0.1364(5) 0.6757(4) 0.0483(16) Uani 1 1 d . . . . .
F1 F 0.1982(3) 0.1965(3) 0.2628(2) 0.0494(9) Uani 1 1 d . . . . .
F2 F 0.2511(3) 0.3112(3) 0.2161(3) 0.0553(10) Uani 1 1 d . . . . .
F3 F 0.0066(3) 0.2083(3) 0.1492(2) 0.0538(10) Uani 1 1 d . . . . .
F4 F 0.0445(3) 0.3396(3) 0.1159(3) 0.0584(10) Uani 1 1 d . . . . .
F5 F 0.1597(3) 0.1419(3) 0.0920(2) 0.0503(9) Uani 1 1 d . . . . .
F6 F 0.1506(3) 0.2691(3) 0.0345(2) 0.0528(10) Uani 1 1 d . . . . .
F7 F -0.0398(3) 0.0987(3) -0.0015(2) 0.0541(10) Uani 1 1 d . . . . .
F8 F -0.0629(3) 0.2337(3) -0.0444(3) 0.0564(10) Uani 1 1 d . . . . .
F9 F 0.1057(4) 0.0883(3) -0.0792(3) 0.0703(13) Uani 1 1 d . . . . .
F10 F 0.0416(4) 0.2081(3) -0.1402(3) 0.0668(13) Uani 1 1 d . . . . .
F11 F -0.1521(3) 0.1161(3) -0.1996(3) 0.0622(11) Uani 1 1 d . . . . .
F12 F -0.0752(4) -0.0051(3) -0.1540(3) 0.0765(15) Uani 1 1 d . . . . .
F13 F 0.0358(4) 0.0137(3) 0.7491(3) 0.0661(12) Uani 1 1 d . . . . .
F14 F -0.1282(4) -0.0098(3) 0.6764(3) 0.0774(15) Uani 1 1 d . . . . .
O5 O -0.1428(4) 0.3304(4) 0.1868(3) 0.0562(13) Uani 1 1 d . . . . .
O6 O -0.2847(4) 0.3127(4) 0.2079(3) 0.0556(12) Uani 1 1 d . . . . .
O7 O -0.3418(4) 0.1781(3) 0.4314(3) 0.0513(11) Uani 1 1 d . . . . .
O8 O -0.3952(4) 0.2686(3) 0.3223(3) 0.0557(12) Uani 1 1 d . . . . .
C11 C -0.2338(5) 0.3101(4) 0.1629(4) 0.0439(15) Uani 1 1 d . . . . .
C12 C -0.2952(5) 0.2760(4) 0.0618(4) 0.0438(15) Uani 1 1 d . . . . .
C13 C -0.3044(5) 0.1713(4) 0.0408(4) 0.0403(14) Uani 1 1 d . . . . .
C14 C -0.3484(5) 0.1344(4) -0.0607(4) 0.0417(14) Uani 1 1 d . . . . .
C15 C -0.6129(5) -0.0329(4) 0.0851(4) 0.0418(14) Uani 1 1 d . . . . .
C16 C -0.5896(5) 0.0067(4) 0.1838(4) 0.0414(14) Uani 1 1 d . . . . .
C17 C -0.5130(5) 0.0919(4) 0.2215(4) 0.0410(14) Uani 1 1 d . . . . .
C18 C -0.5040(5) 0.1433(5) 0.3115(4) 0.0432(15) Uani 1 1 d . . . . .
C19 C -0.4021(5) 0.2039(4) 0.3613(4) 0.0411(14) Uani 1 1 d . . . . .
F21 F -0.3910(3) 0.3040(3) 0.0335(3) 0.0590(11) Uani 1 1 d . . . . .
F22 F -0.2527(3) 0.3107(3) 0.0114(2) 0.0571(11) Uani 1 1 d . . . . .
F23 F -0.3649(3) 0.1360(3) 0.0757(2) 0.0538(10) Uani 1 1 d . . . . .
F24 F -0.2117(3) 0.1408(3) 0.0812(2) 0.0533(10) Uani 1 1 d . . . . .
F25 F -0.4269(3) 0.1831(3) -0.1060(2) 0.0496(9) Uani 1 1 d . . . . .
F26 F -0.2754(3) 0.1464(3) -0.0904(3) 0.0519(10) Uani 1 1 d . . . . .
F27 F -0.5265(3) -0.0224(3) 0.0733(3) 0.0554(10) Uani 1 1 d . . . . .
F28 F -0.6824(3) 0.0164(3) 0.0293(3) 0.0598(11) Uani 1 1 d . . . . .
F29 F -0.6776(3) 0.0288(3) 0.1873(3) 0.0557(10) Uani 1 1 d . . . . .
F30 F -0.5517(3) -0.0586(3) 0.2370(2) 0.0509(9) Uani 1 1 d . . . . .
F31 F -0.4195(3) 0.0648(3) 0.2358(2) 0.0481(9) Uani 1 1 d . . . . .
F32 F -0.5380(3) 0.1484(3) 0.1584(3) 0.0563(10) Uani 1 1 d . . . . .
F33 F -0.5838(3) 0.1953(3) 0.2940(3) 0.0649(12) Uani 1 1 d . . . . .
F34 F -0.5135(3) 0.0807(3) 0.3625(3) 0.0564(10) Uani 1 1 d . . . . .
O101 O 0.1998(4) 0.2096(4) 0.5242(3) 0.0603(13) Uani 1 1 d . . . . .
C111 C 0.2423(6) 0.1673(5) 0.4824(5) 0.0538(18) Uani 1 1 d . . . . .
H111 H 0.2381 0.1880 0.4283 0.065 Uiso 1 1 calc R U . . .
N1 N 0.2933(5) 0.0951(4) 0.5083(4) 0.0564(15) Uani 1 1 d . . . . .
C112 C 0.3432(8) 0.0468(7) 0.4592(8) 0.091(3) Uani 1 1 d . . . . .
H11A H 0.3303 0.0740 0.4041 0.137 Uiso 1 1 calc R U . . .
H11B H 0.3165 -0.0173 0.4435 0.137 Uiso 1 1 calc R U . . .
H11C H 0.4168 0.0507 0.4965 0.137 Uiso 1 1 calc R U . . .
C113 C 0.2978(9) 0.0589(9) 0.5881(8) 0.112(4) Uani 1 1 d . U . . .
H11D H 0.3541 0.0914 0.6412 0.167 Uiso 1 1 calc R U . . .
H11E H 0.3089 -0.0061 0.5835 0.167 Uiso 1 1 calc R U . . .
H11F H 0.2334 0.0667 0.5937 0.167 Uiso 1 1 calc R U . . .
O201 O 0.3734(4) 0.4888(4) 0.8259(3) 0.0632(14) Uani 1 1 d . . . . .
C121 C 0.4369(6) 0.5473(5) 0.8272(5) 0.0554(18) Uani 1 1 d . . . . .
H121 H 0.4125 0.5958 0.7924 0.066 Uiso 1 1 calc R U . . .
N2 N 0.5371(4) 0.5472(4) 0.8741(4) 0.0494(14) Uani 1 1 d . . . . .
C122 C 0.5788(6) 0.4760(6) 0.9290(6) 0.071(2) Uani 1 1 d . . . . .
H12A H 0.5311 0.4213 0.9058 0.107 Uiso 1 1 calc R U . . .
H12B H 0.5898 0.4964 0.9911 0.107 Uiso 1 1 calc R U . . .
H12C H 0.6440 0.4617 0.9274 0.107 Uiso 1 1 calc R U . . .
C123 C 0.6064(7) 0.6161(6) 0.8687(7) 0.078(3) Uani 1 1 d . . . . .
H12D H 0.5674 0.6633 0.8349 0.117 Uiso 1 1 calc R U . . .
H12E H 0.6460 0.5883 0.8380 0.117 Uiso 1 1 calc R U . . .
H12F H 0.6527 0.6434 0.9295 0.117 Uiso 1 1 calc R U . . .
O301 O -0.2625(4) 0.3572(3) 0.5964(3) 0.0526(12) Uani 1 1 d . . . . .
C131 C -0.2891(9) 0.3620(9) 0.6569(8) 0.105(3) Uani 1 1 d . U . . .
H131 H -0.2736 0.4220 0.6881 0.126 Uiso 1 1 calc R U . . .
N3 N -0.3288(6) 0.3153(6) 0.6900(6) 0.087(2) Uani 1 1 d . U . . .
C132 C -0.3623(11) 0.2170(9) 0.6355(10) 0.131(4) Uani 1 1 d . U . . .
H13A H -0.3479 0.2145 0.5821 0.197 Uiso 1 1 calc R U . . .
H13B H -0.4355 0.2033 0.6169 0.197 Uiso 1 1 calc R U . . .
H13C H -0.3243 0.1721 0.6735 0.197 Uiso 1 1 calc R U . . .
C133 C -0.3443(12) 0.3142(11) 0.7657(8) 0.141(5) Uani 1 1 d . U . . .
H13D H -0.3324 0.3762 0.7973 0.212 Uiso 1 1 calc R U . . .
H13E H -0.2970 0.2748 0.8049 0.212 Uiso 1 1 calc R U . . .
H13F H -0.4146 0.2908 0.7497 0.212 Uiso 1 1 calc R U . . .
O401 O 0.2451(7) 0.2884(6) 0.7282(5) 0.117(3) Uani 1 1 d . . . . .
C141 C 0.3088(12) 0.2800(12) 0.8147(12) 0.144(5) Uani 1 1 d . U . . .
H141 H 0.3517 0.3298 0.8553 0.173 Uiso 1 1 calc R U . . .
N4 N 0.3067(6) 0.2004(5) 0.8371(8) 0.090(3) Uani 1 1 d . . . . .
C142 C 0.2730(10) 0.1114(8) 0.8083(8) 0.110(4) Uani 1 1 d . . . . .
H14A H 0.2228 0.1051 0.7455 0.164 Uiso 1 1 calc R U . . .
H14B H 0.2413 0.0893 0.8456 0.164 Uiso 1 1 calc R U . . .
H14C H 0.3307 0.0757 0.8129 0.164 Uiso 1 1 calc R U . . .
C143 C 0.3676(12) 0.2112(12) 0.9417(12) 0.168(7) Uani 1 1 d . . . . .
H14D H 0.4070 0.2706 0.9624 0.251 Uiso 1 1 calc R U . . .
H14E H 0.4141 0.1627 0.9584 0.251 Uiso 1 1 calc R U . . .
H14F H 0.3198 0.2072 0.9699 0.251 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
_geom_angle_publ_flag
O101 Ag1 S2 115.89(14) . . ?
O101 Ag1 S1 96.27(14) . . ?
S2 Ag1 S1 145.60(5) . . ?
O101 Ag1 O1 83.42(16) . . ?
S2 Ag1 O1 106.72(11) . . ?
S1 Ag1 O1 87.92(11) . . ?
O101 Ag1 Ag2 126.86(13) . . ?
S2 Ag1 Ag2 108.73(4) . . ?
S1 Ag1 Ag2 53.65(3) . . ?
O1 Ag1 Ag2 56.52(11) . . ?
O101 Ag1 Ag6 84.06(13) . . ?
S2 Ag1 Ag6 113.43(4) . . ?
S1 Ag1 Ag6 55.47(3) . . ?
O1 Ag1 Ag6 139.48(11) . . ?
Ag2 Ag1 Ag6 103.71(2) . . ?
O101 Ag1 Ag5 139.09(13) . . ?
S2 Ag1 Ag5 51.16(4) . . ?
S1 Ag1 Ag5 111.12(4) . . ?
O1 Ag1 Ag5 68.43(10) . . ?
Ag2 Ag1 Ag5 59.697(17) . . ?
Ag6 Ag1 Ag5 136.43(2) . . ?
O101 Ag1 Ag7 101.55(13) . . ?
S2 Ag1 Ag7 51.04(4) . . ?
S1 Ag1 Ag7 113.23(4) . . ?
O1 Ag1 Ag7 157.27(11) . . ?
Ag2 Ag1 Ag7 129.24(2) . . ?
Ag6 Ag1 Ag7 63.228(17) . . ?
Ag5 Ag1 Ag7 95.00(2) . . ?
O5 Ag2 S3 92.17(13) . . ?
O5 Ag2 S1 115.45(13) . . ?
S3 Ag2 S1 149.14(5) . . ?
O5 Ag2 Ag3 89.27(12) . . ?
S3 Ag2 Ag3 110.91(5) . . ?
S1 Ag2 Ag3 59.07(4) . . ?
O5 Ag2 Ag1 138.92(14) . . ?
S3 Ag2 Ag1 112.65(4) . . ?
S1 Ag2 Ag1 55.05(4) . . ?
Ag3 Ag2 Ag1 109.80(2) . . ?
O5 Ag2 Ag5 122.41(12) . . ?
S3 Ag2 Ag5 52.00(4) . . ?
S1 Ag2 Ag5 115.08(4) . . ?
Ag3 Ag2 Ag5 141.09(2) . . ?
Ag1 Ag2 Ag5 62.439(17) . . ?
O5 Ag2 Ag7 87.71(14) . 2_566 ?
S3 Ag2 Ag7 49.35(5) . 2_566 ?
S1 Ag2 Ag7 114.92(4) . 2_566 ?
Ag3 Ag2 Ag7 61.733(18) . 2_566 ?
Ag1 Ag2 Ag7 133.35(2) . 2_566 ?
Ag5 Ag2 Ag7 94.83(2) . 2_566 ?
O8 Ag3 O6 80.75(18) . . ?
O8 Ag3 S2 110.97(14) . 2_566 ?
O6 Ag3 S2 125.41(13) . 2_566 ?
O8 Ag3 S1 122.09(13) . . ?
O6 Ag3 S1 105.19(12) . . ?
S2 Ag3 S1 110.64(5) 2_566 . ?
O8 Ag3 Ag2 150.40(13) . . ?
O6 Ag3 Ag2 73.89(12) . . ?
S2 Ag3 Ag2 96.25(4) 2_566 . ?
S1 Ag3 Ag2 53.29(3) . . ?
O8 Ag3 Ag4 81.68(12) . . ?
O6 Ag3 Ag4 136.65(13) . . ?
S2 Ag3 Ag4 97.87(4) 2_566 . ?
S1 Ag3 Ag4 54.30(3) . . ?
Ag2 Ag3 Ag4 106.59(2) . . ?
O8 Ag3 Ag7 125.12(12) . 2_566 ?
O6 Ag3 Ag7 78.40(13) . 2_566 ?
S2 Ag3 Ag7 50.58(4) 2_566 2_566 ?
S1 Ag3 Ag7 112.24(4) . 2_566 ?
Ag2 Ag3 Ag7 64.445(19) . 2_566 ?
Ag4 Ag3 Ag7 142.36(2) . 2_566 ?
O7 Ag4 O4 95.06(18) . . ?
O7 Ag4 O301 91.12(17) . . ?
O4 Ag4 O301 90.76(18) . . ?
O7 Ag4 S1 117.76(12) . . ?
O4 Ag4 S1 118.77(14) . . ?
O301 Ag4 S1 134.07(11) . . ?
O7 Ag4 Ag6 160.67(13) . . ?
O4 Ag4 Ag6 75.15(13) . . ?
O301 Ag4 Ag6 105.41(12) . . ?
S1 Ag4 Ag6 56.69(4) . . ?
O7 Ag4 Ag3 80.91(12) . . ?
O4 Ag4 Ag3 172.35(14) . . ?
O301 Ag4 Ag3 95.79(12) . . ?
S1 Ag4 Ag3 58.59(4) . . ?
Ag6 Ag4 Ag3 106.73(2) . . ?
O7 Ag4 Ag5 129.02(13) . 2_566 ?
O4 Ag4 Ag5 115.10(14) . 2_566 ?
O301 Ag4 Ag5 51.02(11) . 2_566 ?
S1 Ag4 Ag5 83.61(4) . 2_566 ?
Ag6 Ag4 Ag5 70.203(19) . 2_566 ?
Ag3 Ag4 Ag5 72.282(17) . 2_566 ?
O2 Ag5 S3 101.56(14) . . ?
O2 Ag5 S2 104.21(13) . . ?
S3 Ag5 S2 146.04(6) . . ?
O2 Ag5 Ag2 85.43(12) . . ?
S3 Ag5 Ag2 53.31(4) . . ?
S2 Ag5 Ag2 107.18(4) . . ?
O2 Ag5 Ag1 86.22(11) . . ?
S3 Ag5 Ag1 109.48(4) . . ?
S2 Ag5 Ag1 51.39(4) . . ?
Ag2 Ag5 Ag1 57.864(16) . . ?
O2 Ag5 Ag4 130.45(12) . 2_566 ?
S3 Ag5 Ag4 90.88(4) . 2_566 ?
S2 Ag5 Ag4 89.01(4) . 2_566 ?
Ag2 Ag5 Ag4 136.35(2) . 2_566 ?
Ag1 Ag5 Ag4 134.27(2) . 2_566 ?
O3 Ag6 S3 126.95(13) . 2_566 ?
O3 Ag6 S1 114.68(13) . . ?
S3 Ag6 S1 112.39(5) 2_566 . ?
O3 Ag6 Ag4 86.18(14) . . ?
S3 Ag6 Ag4 101.67(5) 2_566 . ?
S1 Ag6 Ag4 55.24(4) . . ?
O3 Ag6 Ag1 132.34(14) . . ?
S3 Ag6 Ag1 95.07(4) 2_566 . ?
S1 Ag6 Ag1 54.05(4) . . ?
Ag4 Ag6 Ag1 108.48(2) . . ?
O3 Ag6 Ag7 127.50(13) . . ?
S3 Ag6 Ag7 49.93(5) 2_566 . ?
S1 Ag6 Ag7 109.87(4) . . ?
Ag4 Ag6 Ag7 143.88(3) . . ?
Ag1 Ag6 Ag7 60.943(17) . . ?
O201 Ag7 S3 125.85(14) . 2_566 ?
O201 Ag7 S2 108.30(13) . . ?
S3 Ag7 S2 121.04(6) 2_566 . ?
O201 Ag7 O401 84.1(2) . . ?
S3 Ag7 O401 95.4(2) 2_566 . ?
S2 Ag7 O401 112.88(16) . . ?
O201 Ag7 Ag1 141.14(15) . . ?
S3 Ag7 Ag1 90.43(4) 2_566 . ?
S2 Ag7 Ag1 50.49(4) . . ?
O401 Ag7 Ag1 78.41(17) . . ?
O201 Ag7 Ag3 89.99(13) . 2_566 ?
S3 Ag7 Ag3 103.44(5) 2_566 2_566 ?
S2 Ag7 Ag3 51.22(4) . 2_566 ?
O401 Ag7 Ag3 160.07(18) . 2_566 ?
Ag1 Ag7 Ag3 94.777(19) . 2_566 ?
O201 Ag7 Ag6 136.24(13) . . ?
S3 Ag7 Ag6 49.14(4) 2_566 . ?
S2 Ag7 Ag6 105.59(4) . . ?
O401 Ag7 Ag6 57.3(2) . . ?
Ag1 Ag7 Ag6 55.829(17) . . ?
Ag3 Ag7 Ag6 133.28(3) 2_566 . ?
O201 Ag7 Ag2 116.01(15) . 2_566 ?
S3 Ag7 Ag2 49.77(4) 2_566 2_566 ?
S2 Ag7 Ag2 88.62(4) . 2_566 ?
O401 Ag7 Ag2 145.1(2) . 2_566 ?
Ag1 Ag7 Ag2 97.41(2) . 2_566 ?
Ag3 Ag7 Ag2 53.821(18) 2_566 2_566 ?
Ag6 Ag7 Ag2 91.44(2) . 2_566 ?
C101 S1 Ag2 103.51(19) . . ?
C101 S1 Ag1 103.7(2) . . ?
Ag2 S1 Ag1 71.30(4) . . ?
C101 S1 Ag4 102.6(2) . . ?
Ag2 S1 Ag4 133.02(7) . . ?
Ag1 S1 Ag4 137.03(6) . . ?
C101 S1 Ag6 113.50(19) . . ?
Ag2 S1 Ag6 131.58(6) . . ?
Ag1 S1 Ag6 70.47(4) . . ?
Ag4 S1 Ag6 68.07(4) . . ?
C101 S1 Ag3 109.3(2) . . ?
Ag2 S1 Ag3 67.65(4) . . ?
Ag1 S1 Ag3 131.85(6) . . ?
Ag4 S1 Ag3 67.11(4) . . ?
Ag6 S1 Ag3 122.85(6) . . ?
C103 C101 C102 111.9(6) . . ?
C103 C101 S1 110.0(4) . . ?
C102 C101 S1 110.2(4) . . ?
C301 S2 Ag5 106.7(3) . . ?
C301 S2 Ag1 108.0(3) . . ?
Ag5 S2 Ag1 77.45(5) . . ?
C301 S2 Ag7 115.8(3) . . ?
Ag5 S2 Ag7 135.78(7) . . ?
Ag1 S2 Ag7 78.46(5) . . ?
C301 S2 Ag3 115.0(3) . 2_566 ?
Ag5 S2 Ag3 95.04(6) . 2_566 ?
Ag1 S2 Ag3 136.65(7) . 2_566 ?
Ag7 S2 Ag3 78.20(5) . 2_566 ?
C202 C201 C203 112.5(6) . . ?
C202 C201 S3 109.1(5) . . ?
C203 C201 S3 110.1(5) . . ?
C201 S3 Ag6 116.8(2) . 2_566 ?
C201 S3 Ag5 110.1(2) . . ?
Ag6 S3 Ag5 93.36(6) 2_566 . ?
C201 S3 Ag7 110.4(2) . 2_566 ?
Ag6 S3 Ag7 80.93(6) 2_566 2_566 ?
Ag5 S3 Ag7 136.98(7) . 2_566 ?
C201 S3 Ag2 106.1(2) . . ?
Ag6 S3 Ag2 136.97(7) 2_566 . ?
Ag5 S3 Ag2 74.68(5) . . ?
Ag7 S3 Ag2 80.88(6) 2_566 . ?
C303 C301 C302 117.7(10) . . ?
C303 C301 S2 113.6(7) . . ?
C302 C301 S2 109.8(8) . . ?
C1 O1 Ag1 126.4(4) . . ?
C1 O2 Ag5 113.0(4) . . ?
C9 O3 Ag6 116.5(5) . . ?
C9 O4 Ag4 124.9(4) . . ?
O2 C1 O1 129.4(6) . . ?
O2 C1 C2 116.6(6) . . ?
O1 C1 C2 114.1(6) . . ?
F1 C2 F2 107.4(5) . . ?
F1 C2 C3 108.5(5) . . ?
F2 C2 C3 107.5(5) . . ?
F1 C2 C1 110.0(5) . . ?
F2 C2 C1 110.9(5) . . ?
C3 C2 C1 112.4(5) . . ?
F3 C3 F4 108.9(5) . . ?
F3 C3 C2 108.8(5) . . ?
F4 C3 C2 107.9(5) . . ?
F3 C3 C4 108.3(5) . . ?
F4 C3 C4 107.3(5) . . ?
C2 C3 C4 115.4(5) . . ?
F5 C4 F6 108.3(5) . . ?
F5 C4 C5 108.4(5) . . ?
F6 C4 C5 107.8(5) . . ?
F5 C4 C3 108.4(5) . . ?
F6 C4 C3 109.1(5) . . ?
C5 C4 C3 114.7(5) . . ?
F8 C5 F7 108.6(5) . . ?
F8 C5 C4 108.1(5) . . ?
F7 C5 C4 109.3(5) . . ?
F8 C5 C6 108.3(5) . . ?
F7 C5 C6 108.0(5) . . ?
C4 C5 C6 114.5(5) . . ?
F9 C6 F10 108.1(6) . . ?
F9 C6 C7 108.3(6) . . ?
F10 C6 C7 107.6(5) . . ?
F9 C6 C5 108.3(5) . . ?
F10 C6 C5 108.0(5) . . ?
C7 C6 C5 116.1(6) . . ?
F12 C7 F11 107.5(6) . . ?
F12 C7 C6 108.9(5) . . ?
F11 C7 C6 108.1(6) . . ?
F12 C7 C8 107.7(6) . 1_554 ?
F11 C7 C8 108.4(6) . 1_554 ?
C6 C7 C8 115.8(6) . 1_554 ?
F14 C8 F13 106.7(6) . . ?
F14 C8 C7 105.9(6) . 1_556 ?
F13 C8 C7 106.4(6) . 1_556 ?
F14 C8 C9 109.5(5) . . ?
F13 C8 C9 111.4(6) . . ?
C7 C8 C9 116.4(6) 1_556 . ?
O4 C9 O3 130.5(7) . . ?
O4 C9 C8 115.0(6) . . ?
O3 C9 C8 114.5(7) . . ?
C11 O5 Ag2 114.2(4) . . ?
C11 O6 Ag3 132.8(4) . . ?
C19 O7 Ag4 122.3(4) . . ?
C19 O8 Ag3 121.5(4) . . ?
O5 C11 O6 129.6(6) . . ?
O5 C11 C12 115.8(6) . . ?
O6 C11 C12 114.6(6) . . ?
F22 C12 F21 106.7(5) . . ?
F22 C12 C13 107.8(5) . . ?
F21 C12 C13 107.8(5) . . ?
F22 C12 C11 111.4(5) . . ?
F21 C12 C11 109.8(5) . . ?
C13 C12 C11 113.0(5) . . ?
F24 C13 F23 107.9(5) . . ?
F24 C13 C12 108.9(5) . . ?
F23 C13 C12 108.7(5) . . ?
F24 C13 C14 108.1(5) . . ?
F23 C13 C14 108.2(5) . . ?
C12 C13 C14 114.9(5) . . ?
F26 C14 F25 108.3(5) . . ?
F26 C14 C15 107.3(5) . 2_455 ?
F25 C14 C15 107.8(5) . 2_455 ?
F26 C14 C13 108.7(5) . . ?
F25 C14 C13 108.8(5) . . ?
C15 C14 C13 115.8(5) 2_455 . ?
F28 C15 F27 108.0(5) . . ?
F28 C15 C14 109.5(5) . 2_455 ?
F27 C15 C14 108.4(5) . 2_455 ?
F28 C15 C16 108.4(5) . . ?
F27 C15 C16 108.0(5) . . ?
C14 C15 C16 114.3(5) 2_455 . ?
F29 C16 F30 108.7(5) . . ?
F29 C16 C17 108.2(5) . . ?
F30 C16 C17 108.2(5) . . ?
F29 C16 C15 108.3(5) . . ?
F30 C16 C15 108.4(5) . . ?
C17 C16 C15 114.8(5) . . ?
F32 C17 F31 107.9(5) . . ?
F32 C17 C16 108.1(5) . . ?
F31 C17 C16 107.8(5) . . ?
F32 C17 C18 110.1(5) . . ?
F31 C17 C18 106.8(5) . . ?
C16 C17 C18 115.8(5) . . ?
F34 C18 F33 107.2(5) . . ?
F34 C18 C17 107.8(5) . . ?
F33 C18 C17 108.3(5) . . ?
F34 C18 C19 111.3(5) . . ?
F33 C18 C19 110.0(5) . . ?
C17 C18 C19 112.1(5) . . ?
O8 C19 O7 131.3(6) . . ?
O8 C19 C18 113.7(6) . . ?
O7 C19 C18 115.0(6) . . ?
C111 O101 Ag1 129.2(5) . . ?
O101 C111 N1 124.1(7) . . ?
C111 N1 C112 123.5(7) . . ?
C111 N1 C113 119.8(7) . . ?
C112 N1 C113 116.6(8) . . ?
C121 O201 Ag7 120.3(5) . . ?
O201 C121 N2 124.6(7) . . ?
C121 N2 C122 120.4(6) . . ?
C121 N2 C123 120.9(7) . . ?
C122 N2 C123 118.6(7) . . ?
C131 O301 Ag4 141.8(7) . . ?
N3 C131 O301 140.0(14) . . ?
C131 N3 C133 140.7(13) . . ?
C131 N3 C132 111.1(10) . . ?
C133 N3 C132 107.5(10) . . ?
C141 O401 Ag7 113.8(9) . . ?
N4 C141 O401 115.0(16) . . ?
C141 N4 C142 146.1(14) . . ?
C141 N4 C143 105.8(13) . . ?
C142 N4 C143 108.1(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O101 2.373(5) . ?
Ag1 S2 2.4854(16) . ?
Ag1 S1 2.5660(16) . ?
Ag1 O1 2.575(4) . ?
Ag1 Ag2 2.9655(7) . ?
Ag1 Ag6 2.9874(7) . ?
Ag1 Ag5 3.1047(7) . ?
Ag1 Ag7 3.1563(8) . ?
Ag2 O5 2.342(5) . ?
Ag2 S3 2.5141(17) . ?
Ag2 S1 2.5216(15) . ?
Ag2 Ag3 2.9092(7) . ?
Ag2 Ag5 3.0236(7) . ?
Ag2 Ag7 3.2515(10) 2_566 ?
Ag3 O8 2.313(5) . ?
Ag3 O6 2.365(5) . ?
Ag3 S2 2.5280(16) 2_566 ?
Ag3 S1 2.6981(16) . ?
Ag3 Ag4 2.9123(7) . ?
Ag3 Ag7 3.1743(8) 2_566 ?
Ag4 O7 2.324(5) . ?
Ag4 O4 2.361(5) . ?
Ag4 O301 2.418(5) . ?
Ag4 S1 2.5672(15) . ?
Ag4 Ag6 2.8985(8) . ?
Ag4 Ag5 3.3222(7) 2_566 ?
Ag5 O2 2.409(5) . ?
Ag5 S3 2.4706(19) . ?
Ag5 S2 2.4774(16) . ?
Ag5 Ag4 3.3223(7) 2_566 ?
Ag6 O3 2.248(5) . ?
Ag6 S3 2.4690(19) 2_566 ?
Ag6 S1 2.6114(15) . ?
Ag6 Ag7 3.2237(8) . ?
Ag7 O201 2.374(5) . ?
Ag7 S3 2.498(2) 2_566 ?
Ag7 S2 2.5051(16) . ?
Ag7 O401 2.580(9) . ?
Ag7 Ag3 3.1743(8) 2_566 ?
Ag7 Ag2 3.2515(10) 2_566 ?
S1 C101 1.867(6) . ?
C101 C103 1.494(9) . ?
C101 C102 1.502(9) . ?
S2 C301 1.847(8) . ?
S2 Ag3 2.5281(16) 2_566 ?
C201 C202 1.503(10) . ?
C201 C203 1.505(10) . ?
C201 S3 1.853(6) . ?
S3 Ag6 2.4690(19) 2_566 ?
S3 Ag7 2.498(2) 2_566 ?
C301 C303 1.399(12) . ?
C301 C302 1.466(17) . ?
O1 C1 1.241(8) . ?
O2 C1 1.232(8) . ?
O3 C9 1.243(9) . ?
O4 C9 1.225(9) . ?
C1 C2 1.560(9) . ?
C2 F1 1.350(7) . ?
C2 F2 1.351(7) . ?
C2 C3 1.538(9) . ?
C3 F3 1.340(7) . ?
C3 F4 1.345(7) . ?
C3 C4 1.556(9) . ?
C4 F5 1.342(7) . ?
C4 F6 1.343(7) . ?
C4 C5 1.550(9) . ?
C5 F8 1.340(7) . ?
C5 F7 1.342(7) . ?
C5 C6 1.553(8) . ?
C6 F9 1.338(8) . ?
C6 F10 1.341(7) . ?
C6 C7 1.533(9) . ?
C7 F12 1.340(7) . ?
C7 F11 1.353(9) . ?
C7 C8 1.553(9) 1_554 ?
C8 F14 1.350(8) . ?
C8 F13 1.350(9) . ?
C8 C7 1.553(9) 1_556 ?
C8 C9 1.559(9) . ?
O5 C11 1.225(8) . ?
O6 C11 1.238(8) . ?
O7 C19 1.232(8) . ?
O8 C19 1.229(8) . ?
C11 C12 1.546(9) . ?
C12 F22 1.348(7) . ?
C12 F21 1.358(8) . ?
C12 C13 1.541(9) . ?
C13 F24 1.342(7) . ?
C13 F23 1.348(7) . ?
C13 C14 1.550(8) . ?
C14 F26 1.347(7) . ?
C14 F25 1.350(7) . ?
C14 C15 1.539(9) 2_455 ?
C15 F28 1.344(7) . ?
C15 F27 1.346(7) . ?
C15 C14 1.539(9) 2_455 ?
C15 C16 1.559(9) . ?
C16 F29 1.345(7) . ?
C16 F30 1.346(7) . ?
C16 C17 1.545(9) . ?
C17 F32 1.340(7) . ?
C17 F31 1.352(7) . ?
C17 C18 1.547(9) . ?
C18 F34 1.352(8) . ?
C18 F33 1.352(8) . ?
C18 C19 1.555(9) . ?
O101 C111 1.232(9) . ?
C111 N1 1.323(9) . ?
N1 C112 1.439(10) . ?
N1 C113 1.448(11) . ?
O201 C121 1.234(8) . ?
C121 N2 1.330(9) . ?
N2 C122 1.441(9) . ?
N2 C123 1.442(10) . ?
O301 C131 1.202(11) . ?
C131 N3 1.189(12) . ?
N3 C133 1.354(12) . ?
N3 C132 1.576(16) . ?
O401 C141 1.361(18) . ?
C141 N4 1.274(18) . ?
N4 C142 1.355(13) . ?
N4 C143 1.564(18) . ?
