#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004666.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_7004666
loop_
_publ_author_name
'Mishra, Shashank'
'Jeanneau, Erwann'
'Daniele, Stéphane'
'Ledoux, Gilles'
_publ_section_title
;
 Reactions of metal iodides as a simple route to heterometallics:
 synthesis, structural transformations, thermal and luminescent
 properties of novel hybrid iodoargentate derivatives templated by
 [YL8]3+ or [YL7]3+ cations (L = DMF or DMSO)
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6296
_journal_page_last               6304
_journal_paper_doi               10.1039/B809964B
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C112 H330.00 Ag24 I48 O56.00 S56.00 Y8.00'
_chemical_formula_sum            'C112 H330 Ag24 I48 O56 S56 Y8'
_chemical_formula_weight         13761.00
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-05-28
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   40.194(2)
_cell_length_b                   40.194(2)
_cell_length_c                   19.195(3)
_cell_measurement_reflns_used    7142
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.730
_cell_volume                     26856(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30244
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         27.888
_diffrn_reflns_theta_min         1.211
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.069
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             18989.994
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.32
_refine_diff_density_min         -1.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1494
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.004767
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.11 0.275 0.553
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1896
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0648
_reflns_limit_h_max              24
_reflns_limit_h_min              -49
_reflns_limit_k_max              48
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -25
_reflns_number_gt                8483
_reflns_number_total             16985
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0601
_oxford_refine_ls_scale          0.02048(3)
_oxford_reflns_number_all        16906
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'sadabs in R -3'
_cod_data_source_file            B809964B.txt
_cod_data_source_block           complex_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R 3 '
_cod_original_formula_sum        'C112 H330.00 Ag24 I48 O56.00 S56.00 Y8.00'
_cod_database_code               7004666
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/3,y+2/3,z+2/3
x+2/3,y+1/3,z+1/3
-y,x-y,z
-y+1/3,x-y+2/3,z+2/3
-y+2/3,x-y+1/3,z+1/3
-x+y,-x,z
-x+y+1/3,-x+2/3,z+2/3
-x+y+2/3,-x+1/3,z+1/3
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
C1 C 0.5482(14) 0.4109(15) 0.778(2) 0.0885 1.0000 Uani . U . . . . .
C2 C 0.5934(13) 0.4885(15) 0.758(2) 0.0886 1.0000 Uani . U . . . . .
C3 C 0.5326(14) 0.5435(16) 0.682(2) 0.0902 1.0000 Uani . U . . . . .
C4 C 0.5524(14) 0.5419(15) 0.551(2) 0.0942 1.0000 Uani . U . . . . .
C5 C 0.3877(14) 0.4662(16) 0.793(2) 0.0997 1.0000 Uani . U . . . . .
C6 C 0.4154(15) 0.5197(16) 0.692(2) 0.1049 1.0000 Uani . U . . . . .
C7 C 0.3579(10) 0.3953(11) 0.5433(19) 0.1099 1.0000 Uani D U . . . . .
C8 C 0.3784(10) 0.3427(11) 0.550(2) 0.1103 1.0000 Uani D U . . . . .
C9 C 0.4336(15) 0.3329(17) 0.800(2) 0.1090 1.0000 Uani . U . . . . .
C10 C 0.3583(15) 0.3013(16) 0.757(2) 0.1083 1.0000 Uani . U . . . . .
C11 C 0.5037(15) 0.3496(17) 0.570(2) 0.1083 1.0000 Uani . U . . . . .
C12 C 0.5308(14) 0.4208(16) 0.529(2) 0.1085 1.0000 Uani . U . . . . .
C13 C 0.4418(15) 0.4168(17) 0.938(2) 0.1105 1.0000 Uani . U . . . . .
C14 C 0.5008(15) 0.4851(16) 0.887(2) 0.1110 1.0000 Uani . U . . . . .
C15 C 0.6457(17) 0.6252(15) 0.474(2) 0.1076 1.0000 Uani . U . . . . .
C16 C 0.6481(17) 0.5922(15) 0.363(3) 0.1045 1.0000 Uani . U . . . . .
C17 C 0.6271(16) 0.6963(15) 0.229(3) 0.1000 1.0000 Uani . U . . . . .
C18 C 0.5491(16) 0.6599(15) 0.222(2) 0.0966 1.0000 Uani . U . . . . .
C19 C 0.5175(17) 0.6458(15) 0.434(3) 0.0977 1.0000 Uani . U . . . . .
C20 C 0.4813(16) 0.5747(15) 0.465(3) 0.0983 1.0000 Uani . U . . . . .
C21 C 0.4302(15) 0.5190(13) 0.310(2) 0.1012 1.0000 Uani D U . . . . .
C22 C 0.4290(17) 0.5280(15) 0.180(2) 0.1019 1.0000 Uani . U . . . . .
C23 C 0.4713(17) 0.4476(15) 0.312(2) 0.0996 1.0000 Uani . U . . . . .
C24 C 0.4582(16) 0.4532(15) 0.444(2) 0.0995 1.0000 Uani . U . . . . .
C25 C 0.5153(16) 0.5287(14) 0.078(2) 0.0996 1.0000 Uani . U . . . . .
C26 C 0.5882(16) 0.5816(15) 0.064(2) 0.1010 1.0000 Uani . U . . . . .
C27 C 0.5886(17) 0.4900(15) 0.191(2) 0.1016 1.0000 Uani . U . . . . .
C28 C 0.5978(17) 0.4727(15) 0.319(2) 0.1012 1.0000 Uani . U . . . . .
C29 C 0.6402(18) 0.4225(15) 0.418(3) 0.1048 1.0000 Uani . U . . . . .
C30 C 0.5782(17) 0.3480(16) 0.447(3) 0.1089 1.0000 Uani . U . . . . .
C31 C 0.6823(18) 0.4410(17) 0.222(3) 0.1133 1.0000 Uani . U . . . . .
C32 C 0.7538(18) 0.4653(16) 0.262(3) 0.1184 1.0000 Uani . U . . . . .
C33 C 0.652(3) 0.295(2) 0.117(4) 0.1224 0.6667 Uani D U . . . . .
C34 C 0.4552(12) 0.6834(12) 0.198(2) 0.1248 1.0000 Uani D U . . . . .
C35 C 0.4312(11) 0.7152(13) 0.2974(19) 0.1251 1.0000 Uani D U . . . . .
C36 C 0.2120(19) 0.6252(18) 0.024(3) 0.1259 1.0000 Uani . U . . . . .
C37 C 0.2094(18) 0.6283(18) 0.138(3) 0.1266 1.0000 Uani . U . . . . .
C38 C 0.346(3) 0.640(3) -0.090(5) 0.1267 0.6667 Uani . U . . . . .
S1 S 0.5549(3) 0.4477(4) 0.7179(5) 0.0637 1.0000 Uani . U . . . . .
S2 S 0.5398(4) 0.5129(4) 0.6252(6) 0.0813 1.0000 Uani . U . . . . .
S3 S 0.4309(4) 0.4955(4) 0.7415(7) 0.0958 1.0000 Uani D U . . . . .
S4 S 0.3765(4) 0.3777(4) 0.5986(6) 0.0931 1.0000 Uani D U . . . . .
S5 S 0.3969(4) 0.3459(4) 0.7802(6) 0.0838 1.0000 Uani . U . . . . .
S6 S 0.4887(4) 0.3833(4) 0.5607(5) 0.0695 1.0000 Uani . U . . . . .
S7 S 0.4768(4) 0.4351(4) 0.8671(5) 0.0686 1.0000 Uani . U . . . . .
S8 S 0.6337(4) 0.6231(4) 0.3864(6) 0.0789 1.0000 Uani . U . . . . .
S9 S 0.5860(4) 0.6612(3) 0.2717(5) 0.0622 1.0000 Uani . U . . . . .
S10 S 0.5226(3) 0.6056(3) 0.4343(5) 0.0612 1.0000 Uani . U . . . . .
S11 S 0.4581(4) 0.5503(4) 0.2515(6) 0.0759 1.0000 Uani D U . . . . .
S12 S 0.4980(4) 0.4746(4) 0.3874(5) 0.0679 1.0000 Uani . U . . . . .
S13 S 0.5494(4) 0.5682(4) 0.1205(5) 0.0740 1.0000 Uani . U . . . . .
S14 S 0.5916(4) 0.5045(4) 0.2654(6) 0.0882 1.0000 Uani . U . . . . .
S15 S 0.6166(5) 0.3736(5) 0.3827(6) 0.0948 1.0000 Uani . U . . . . .
S16 S 0.6667 0.3333 0.1359(11) 0.1021 1.0000 Uani DS TU . . . . .
S17 S 0.7140(5) 0.4225(5) 0.2318(6) 0.0996 1.0000 Uani . U . . . . .
S18 S 0.4315(5) 0.7090(5) 0.2042(6) 0.1076 1.0000 Uani D U . . . . .
S19 S 0.3333 0.6667 -0.0601(11) 0.1038 1.0000 Uani DS TU . . . . .
S20 S 0.2340(5) 0.6199(5) 0.0911(7) 0.1072 1.0000 Uani . U . . . . .
O1 O 0.5218(7) 0.4544(7) 0.7347(11) 0.0577 1.0000 Uani . U . . . . .
O2 O 0.5008(8) 0.4805(8) 0.6130(12) 0.0658 1.0000 Uani . U . . . . .
O4 O 0.4195(8) 0.4097(8) 0.5964(11) 0.0745 1.0000 Uani D U . . . . .
O5 O 0.4120(8) 0.3613(8) 0.7132(12) 0.0734 1.0000 Uani . U . . . . .
O6 O 0.4848(8) 0.3946(8) 0.6354(12) 0.0672 1.0000 Uani . U . . . . .
O7 O 0.4545(8) 0.4296(8) 0.8028(12) 0.0674 1.0000 Uani . U . . . . .
O8 O 0.5913(7) 0.5873(8) 0.3863(12) 0.0635 1.0000 Uani . U . . . . .
O9 O 0.5818(7) 0.6224(8) 0.2545(11) 0.0571 1.0000 Uani . U . . . . .
O10 O 0.5238(7) 0.5969(8) 0.3599(11) 0.0556 1.0000 Uani . U . . . . .
O11 O 0.4909(7) 0.5428(8) 0.2393(10) 0.0538 1.0000 Uani . U . . . . .
O12 O 0.5073(7) 0.5161(8) 0.3776(11) 0.0560 1.0000 Uani . U . . . . .
O13 O 0.5600(7) 0.5526(8) 0.1831(11) 0.0557 1.0000 Uani . U . . . . .
O14 O 0.5692(7) 0.5209(8) 0.3018(12) 0.0592 1.0000 Uani . U . . . . .
O15 O 0.6435(8) 0.3590(9) 0.3974(12) 0.0666 1.0000 Uani . U . . . . .
O16 O 0.6461(8) 0.328(2) 0.202(3) 0.0744 0.3333 Uani D U . . . . .
O17 O 0.6987(8) 0.3983(9) 0.2952(14) 0.0829 1.0000 Uani . U . . . . .
O18 O 0.3893(8) 0.6763(9) 0.1936(13) 0.0893 1.0000 Uani D U . . . . .
O19 O 0.340(3) 0.651(2) 0.008(3) 0.0906 0.3333 Uani D U . . . . .
O20 O 0.2749(9) 0.6540(10) 0.0938(14) 0.0919 1.0000 Uani . U . . . . .
I1 I 0.36052(8) 0.39894(8) 0.31734(16) 0.0571 1.0000 Uani . . . . . . .
I2 I 0.30070(9) 0.46385(11) 0.68431(17) 0.0771 1.0000 Uani . . . . . . .
I3 I 0.18776(9) 0.43818(10) 0.32372(16) 0.0720 1.0000 Uani . . . . . . .
I4 I 0.39943(12) 0.60264(11) 0.3655(2) 0.1029 1.0000 Uani . . . . . . .
I5 I 0.26106(8) 0.39667(8) 0.46310(15) 0.0565 1.0000 Uani . . . . . . .
I6 I 0.28111(9) 0.52038(8) 0.48754(15) 0.0581 1.0000 Uani . . . . . . .
I7 I 0.38140(8) 0.49426(9) 0.48846(15) 0.0599 1.0000 Uani . . . . . . .
I8 I 0.31523(9) 0.48428(9) 0.27977(14) 0.0607 1.0000 Uani . . . . . . .
I9 I 0.62100(9) 0.40989(8) 0.64329(16) 0.0621 1.0000 Uani . . . . . . .
I10 I 0.83390(10) 0.58137(10) 0.65045(18) 0.0749 1.0000 Uani . . . . . . .
I11 I 0.70793(9) 0.54345(10) 0.31355(16) 0.0696 1.0000 Uani . . . . . . .
I12 I 0.64695(9) 0.60104(9) 0.68059(15) 0.0592 1.0000 Uani . . . . . . .
I13 I 0.62931(7) 0.50934(8) 0.51633(15) 0.0500 1.0000 Uani . . . . . . .
I14 I 0.73579(8) 0.49144(8) 0.50731(15) 0.0571 1.0000 Uani . . . . . . .
I15 I 0.70962(8) 0.53062(8) 0.71995(14) 0.0530 1.0000 Uani . . . . . . .
I16 I 0.74721(8) 0.61313(7) 0.53154(15) 0.0512 1.0000 Uani . . . . . . .
Ag8 Ag 0.68138(10) 0.56405(9) 0.61828(17) 0.0575 1.0000 Uani . . . . . . .
Y2 Y 0.54900(11) 0.56263(11) 0.29844(18) 0.0416 1.0000 Uani . . . . . . .
Ag5 Ag 0.67296(10) 0.48304(10) 0.59763(17) 0.0615 1.0000 Uani . . . . . . .
Ag1 Ag 0.33180(10) 0.44090(10) 0.38314(17) 0.0636 1.0000 Uani . . . . . . .
Ag2 Ag 0.30455(10) 0.46773(11) 0.54066(19) 0.0667 1.0000 Uani . . . . . . .
Y1 Y 0.46139(10) 0.42968(11) 0.68719(18) 0.0405 1.0000 Uani D . . . . . .
Ag6 Ag 0.76116(10) 0.55705(10) 0.59954(18) 0.0639 1.0000 Uani . . . . . . .
Y4 Y 0.6667 0.3333 0.3176(3) 0.0393 1.0000 Uani DS T . . . . .
Ag3 Ag 0.25693(11) 0.45744(11) 0.38836(19) 0.0703 1.0000 Uani . . . . . . .
Ag7 Ag 0.70570(10) 0.53973(11) 0.45832(18) 0.0647 1.0000 Uani . . . . . . .
Ag4 Ag 0.34627(10) 0.52989(11) 0.40688(18) 0.0664 1.0000 Uani . . . . . . .
Y3 Y 0.3333 0.6667 0.1315(3) 0.0604 1.0000 Uani DS T . . . . .
O3 O 0.4270(8) 0.4656(7) 0.6961(12) 0.0755 1.0000 Uani D U . . . . .
H231 H 0.4883 0.4548 0.2736 0.1057 1.0000 Uiso R . . . . . .
H232 H 0.4514 0.4532 0.3023 0.1057 1.0000 Uiso R . . . . . .
H233 H 0.4603 0.4209 0.3207 0.1057 1.0000 Uiso R . . . . . .
H241 H 0.4659 0.4636 0.4898 0.1056 1.0000 Uiso R . . . . . .
H242 H 0.4391 0.4585 0.4276 0.1056 1.0000 Uiso R . . . . . .
H243 H 0.4481 0.4262 0.4460 0.1056 1.0000 Uiso R . . . . . .
H281 H 0.5995 0.4803 0.3660 0.1126 1.0000 Uiso R . . . . . .
H282 H 0.5763 0.4477 0.3127 0.1126 1.0000 Uiso R . . . . . .
H283 H 0.6206 0.4725 0.3061 0.1126 1.0000 Uiso R . . . . . .
H271 H 0.5858 0.5068 0.1599 0.1113 1.0000 Uiso R . . . . . .
H272 H 0.5671 0.4648 0.1865 0.1113 1.0000 Uiso R . . . . . .
H273 H 0.6114 0.4896 0.1799 0.1113 1.0000 Uiso R . . . . . .
H191 H 0.5401 0.6671 0.4163 0.1037 1.0000 Uiso R . . . . . .
H192 H 0.5131 0.6514 0.4804 0.1037 1.0000 Uiso R . . . . . .
H193 H 0.4962 0.6409 0.4057 0.1037 1.0000 Uiso R . . . . . .
H201 H 0.4804 0.5507 0.4687 0.1048 1.0000 Uiso R . . . . . .
H202 H 0.4781 0.5827 0.5099 0.1048 1.0000 Uiso R . . . . . .
H203 H 0.4612 0.5721 0.4353 0.1048 1.0000 Uiso R . . . . . .
H221 H 0.4414 0.5420 0.1389 0.1075 1.0000 Uiso R . . . . . .
H222 H 0.4048 0.5267 0.1847 0.1075 1.0000 Uiso R . . . . . .
H223 H 0.4252 0.5027 0.1764 0.1075 1.0000 Uiso R . . . . . .
H211 H 0.4417 0.5274 0.3545 0.1072 1.0000 Uiso R . . . . . .
H212 H 0.4061 0.5180 0.3092 0.1072 1.0000 Uiso R . . . . . .
H213 H 0.4265 0.4941 0.3009 0.1072 1.0000 Uiso R . . . . . .
H171 H 0.6491 0.6993 0.2530 0.1026 1.0000 Uiso R . . . . . .
H172 H 0.6271 0.7199 0.2293 0.1026 1.0000 Uiso R . . . . . .
H173 H 0.6275 0.6888 0.1823 0.1026 1.0000 Uiso R . . . . . .
H261 H 0.6102 0.6041 0.0804 0.1089 1.0000 Uiso R . . . . . .
H262 H 0.5817 0.5865 0.0186 0.1089 1.0000 Uiso R . . . . . .
H263 H 0.5935 0.5612 0.0609 0.1089 1.0000 Uiso R . . . . . .
H251 H 0.4920 0.5183 0.1037 0.1068 1.0000 Uiso R . . . . . .
H252 H 0.5114 0.5354 0.0326 0.1068 1.0000 Uiso R . . . . . .
H253 H 0.5232 0.5101 0.0749 0.1068 1.0000 Uiso R . . . . . .
H151 H 0.6384 0.6420 0.4951 0.1566 1.0000 Uiso R . . . . . .
H152 H 0.6318 0.6006 0.4954 0.1566 1.0000 Uiso R . . . . . .
H153 H 0.6725 0.6351 0.4809 0.1566 1.0000 Uiso R . . . . . .
H181 H 0.5250 0.6413 0.2400 0.1021 1.0000 Uiso R . . . . . .
H182 H 0.5510 0.6844 0.2221 0.1021 1.0000 Uiso R . . . . . .
H183 H 0.5514 0.6533 0.1751 0.1021 1.0000 Uiso R . . . . . .
H161 H 0.6440 0.5875 0.3146 0.1568 1.0000 Uiso R . . . . . .
H162 H 0.6340 0.5687 0.3878 0.1568 1.0000 Uiso R . . . . . .
H163 H 0.6747 0.6033 0.3733 0.1568 1.0000 Uiso R . . . . . .
H321 H 0.7746 0.4610 0.2709 0.1255 1.0000 Uiso R . . . . . .
H322 H 0.7475 0.4738 0.3036 0.1255 1.0000 Uiso R . . . . . .
H323 H 0.7609 0.4844 0.2270 0.1255 1.0000 Uiso R . . . . . .
H301 H 0.5638 0.3217 0.4344 0.1200 1.0000 Uiso R . . . . . .
H302 H 0.5896 0.3502 0.4918 0.1200 1.0000 Uiso R . . . . . .
H303 H 0.5615 0.3584 0.4497 0.1200 1.0000 Uiso R . . . . . .
H371 H 0.2162 0.6280 0.1852 0.1315 1.0000 Uiso R . . . . . .
H372 H 0.1832 0.6094 0.1311 0.1315 1.0000 Uiso R . . . . . .
H373 H 0.2130 0.6529 0.1268 0.1315 1.0000 Uiso R . . . . . .
H341 H 0.4574 0.6776 0.1510 0.1295 1.0000 Uiso R . . . . . .
H342 H 0.4802 0.6979 0.2179 0.1295 1.0000 Uiso R . . . . . .
H343 H 0.4409 0.6602 0.2236 0.1295 1.0000 Uiso R . . . . . .
H351 H 0.4189 0.7297 0.3064 0.1299 1.0000 Uiso R . . . . . .
H352 H 0.4568 0.7287 0.3144 0.1299 1.0000 Uiso R . . . . . .
H353 H 0.4176 0.6910 0.3201 0.1299 1.0000 Uiso R . . . . . .
H361 H 0.2227 0.6207 -0.0165 0.1306 1.0000 Uiso R . . . . . .
H362 H 0.1854 0.6068 0.0264 0.1306 1.0000 Uiso R . . . . . .
H363 H 0.2152 0.6503 0.0220 0.1306 1.0000 Uiso R . . . . . .
H311 H 0.6581 0.4209 0.2061 0.1230 1.0000 Uiso R . . . . . .
H312 H 0.6791 0.4506 0.2650 0.1230 1.0000 Uiso R . . . . . .
H313 H 0.6925 0.4611 0.1884 0.1230 1.0000 Uiso R . . . . . .
H291 H 0.6606 0.4387 0.3874 0.1163 1.0000 Uiso R . . . . . .
H292 H 0.6503 0.4230 0.4629 0.1163 1.0000 Uiso R . . . . . .
H293 H 0.6223 0.4313 0.4207 0.1163 1.0000 Uiso R . . . . . .
H81 H 0.3893 0.3301 0.5752 0.1303 1.0000 Uiso R . . . . . .
H82 H 0.3533 0.3243 0.5346 0.1303 1.0000 Uiso R . . . . . .
H83 H 0.3941 0.3553 0.5105 0.1303 1.0000 Uiso R . . . . . .
H71 H 0.3551 0.4144 0.5675 0.1303 1.0000 Uiso R . . . . . .
H72 H 0.3334 0.3755 0.5282 0.1303 1.0000 Uiso R . . . . . .
H73 H 0.3741 0.4066 0.5041 0.1303 1.0000 Uiso R . . . . . .
H51 H 0.3921 0.4505 0.8242 0.1230 1.0000 Uiso R . . . . . .
H52 H 0.3819 0.4828 0.8188 0.1230 1.0000 Uiso R . . . . . .
H53 H 0.3667 0.4505 0.7633 0.1230 1.0000 Uiso R . . . . . .
H61 H 0.4354 0.5362 0.6609 0.1270 1.0000 Uiso R . . . . . .
H62 H 0.4087 0.5345 0.7208 0.1270 1.0000 Uiso R . . . . . .
H63 H 0.3936 0.5022 0.6653 0.1270 1.0000 Uiso R . . . . . .
H111 H 0.4830 0.3263 0.5876 0.1263 1.0000 Uiso R . . . . . .
H112 H 0.5246 0.3591 0.6016 0.1263 1.0000 Uiso R . . . . . .
H113 H 0.5114 0.3450 0.5260 0.1263 1.0000 Uiso R . . . . . .
H121 H 0.5268 0.4419 0.5210 0.1268 1.0000 Uiso R . . . . . .
H122 H 0.5509 0.4279 0.5617 0.1268 1.0000 Uiso R . . . . . .
H123 H 0.5377 0.4138 0.4862 0.1268 1.0000 Uiso R . . . . . .
H91 H 0.4563 0.3555 0.8136 0.1284 1.0000 Uiso R . . . . . .
H92 H 0.4250 0.3147 0.8366 0.1284 1.0000 Uiso R . . . . . .
H93 H 0.4388 0.3223 0.7598 0.1284 1.0000 Uiso R . . . . . .
H101 H 0.3372 0.3047 0.7448 0.1265 1.0000 Uiso R . . . . . .
H102 H 0.3513 0.2838 0.7945 0.1265 1.0000 Uiso R . . . . . .
H103 H 0.3651 0.2915 0.7177 0.1265 1.0000 Uiso R . . . . . .
H11 H 0.5277 0.3870 0.7627 0.1137 1.0000 Uiso R . . . . . .
H12 H 0.5711 0.4095 0.7814 0.1137 1.0000 Uiso R . . . . . .
H13 H 0.5422 0.4167 0.8230 0.1137 1.0000 Uiso R . . . . . .
H21 H 0.6002 0.5107 0.7312 0.1136 1.0000 Uiso R . . . . . .
H22 H 0.6148 0.4847 0.7621 0.1136 1.0000 Uiso R . . . . . .
H23 H 0.5859 0.4919 0.8037 0.1136 1.0000 Uiso R . . . . . .
H41 H 0.5571 0.5292 0.5135 0.1185 1.0000 Uiso R . . . . . .
H42 H 0.5750 0.5656 0.5600 0.1185 1.0000 Uiso R . . . . . .
H43 H 0.5322 0.5464 0.5382 0.1185 1.0000 Uiso R . . . . . .
H31 H 0.5252 0.5316 0.7266 0.1154 1.0000 Uiso R . . . . . .
H32 H 0.5560 0.5672 0.6864 0.1154 1.0000 Uiso R . . . . . .
H33 H 0.5131 0.5480 0.6646 0.1154 1.0000 Uiso R . . . . . .
H141 H 0.5205 0.4979 0.8532 0.1291 1.0000 Uiso R . . . . . .
H142 H 0.5120 0.4895 0.9321 0.1291 1.0000 Uiso R . . . . . .
H143 H 0.4834 0.4945 0.8850 0.1291 1.0000 Uiso R . . . . . .
H131 H 0.4263 0.3897 0.9343 0.1289 1.0000 Uiso R . . . . . .
H132 H 0.4545 0.4231 0.9820 0.1289 1.0000 Uiso R . . . . . .
H133 H 0.4260 0.4281 0.9350 0.1289 1.0000 Uiso R . . . . . .
H381 H 0.3592 0.6512 -0.1320 0.1314 0.3333 Uiso R . . . . . .
H382 H 0.3627 0.6371 -0.0585 0.1314 0.3333 Uiso R . . . . . .
H383 H 0.3243 0.6156 -0.0992 0.1314 0.3333 Uiso R . . . . . .
H331 H 0.6448 0.2990 0.0712 0.1277 0.3333 Uiso R . . . . . .
H332 H 0.6307 0.2731 0.1369 0.1277 0.3333 Uiso R . . . . . .
H333 H 0.6733 0.2917 0.1140 0.1277 0.3333 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . C1 . H11 . 109.1 no
S1 . C1 . H12 . 109.8 no
H11 . C1 . H12 . 109.5 no
S1 . C1 . H13 . 109.5 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
S1 . C2 . H21 . 109.7 no
S1 . C2 . H22 . 108.8 no
H21 . C2 . H22 . 109.5 no
S1 . C2 . H23 . 109.9 no
H21 . C2 . H23 . 109.5 no
H22 . C2 . H23 . 109.5 no
S2 . C3 . H31 . 108.9 no
S2 . C3 . H32 . 109.1 no
H31 . C3 . H32 . 109.5 no
S2 . C3 . H33 . 110.5 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.5 no
S2 . C4 . H41 . 109.0 no
S2 . C4 . H42 . 109.2 no
H41 . C4 . H42 . 109.5 no
S2 . C4 . H43 . 110.1 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
S3 . C5 . H51 . 109.6 no
S3 . C5 . H52 . 108.6 no
H51 . C5 . H52 . 109.5 no
S3 . C5 . H53 . 110.2 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
S3 . C6 . H61 . 109.1 no
S3 . C6 . H62 . 109.2 no
H61 . C6 . H62 . 109.5 no
S3 . C6 . H63 . 110.1 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
S4 . C7 . H71 . 107.1 no
S4 . C7 . H72 . 109.9 no
H71 . C7 . H72 . 109.5 no
S4 . C7 . H73 . 111.4 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
S4 . C8 . H81 . 111.9 no
S4 . C8 . H82 . 109.9 no
H81 . C8 . H82 . 109.5 no
S4 . C8 . H83 . 106.5 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
S5 . C9 . H91 . 107.9 no
S5 . C9 . H92 . 109.8 no
H91 . C9 . H92 . 109.5 no
S5 . C9 . H93 . 110.7 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
S5 . C10 . H101 . 108.3 no
S5 . C10 . H102 . 110.3 no
H101 . C10 . H102 . 109.5 no
S5 . C10 . H103 . 109.8 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
S6 . C11 . H111 . 109.4 no
S6 . C11 . H112 . 109.4 no
H111 . C11 . H112 . 109.5 no
S6 . C11 . H113 . 109.6 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
S6 . C12 . H121 . 107.7 no
S6 . C12 . H122 . 110.0 no
H121 . C12 . H122 . 109.5 no
S6 . C12 . H123 . 110.6 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
S7 . C13 . H131 . 109.3 no
S7 . C13 . H132 . 110.4 no
H131 . C13 . H132 . 109.5 no
S7 . C13 . H133 . 108.7 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
S7 . C14 . H141 . 107.6 no
S7 . C14 . H142 . 110.3 no
H141 . C14 . H142 . 109.5 no
S7 . C14 . H143 . 110.5 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
S8 . C15 . H151 . 105.3 no
S8 . C15 . H152 . 110.9 no
H151 . C15 . H152 . 109.5 no
S8 . C15 . H153 . 112.1 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
S8 . C16 . H161 . 108.9 no
S8 . C16 . H162 . 110.6 no
H161 . C16 . H162 . 109.5 no
S8 . C16 . H163 . 109.0 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
S9 . C17 . H171 . 108.8 no
S9 . C17 . H172 . 109.3 no
H171 . C17 . H172 . 109.5 no
S9 . C17 . H173 . 110.3 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
S9 . C18 . H181 . 109.7 no
S9 . C18 . H182 . 109.7 no
H181 . C18 . H182 . 109.5 no
S9 . C18 . H183 . 109.0 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
S10 . C19 . H191 . 109.5 no
S10 . C19 . H192 . 110.3 no
H191 . C19 . H192 . 109.5 no
S10 . C19 . H193 . 108.6 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
S10 . C20 . H201 . 108.1 no
S10 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 109.5 no
S10 . C20 . H203 . 110.8 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
S11 . C21 . H211 . 108.5 no
S11 . C21 . H212 . 108.2 no
H211 . C21 . H212 . 109.5 no
S11 . C21 . H213 . 111.6 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
S11 . C22 . H221 . 109.3 no
S11 . C22 . H222 . 111.0 no
H221 . C22 . H222 . 109.5 no
S11 . C22 . H223 . 108.1 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
S12 . C23 . H231 . 108.6 no
S12 . C23 . H232 . 109.7 no
H231 . C23 . H232 . 109.5 no
S12 . C23 . H233 . 110.1 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
S12 . C24 . H241 . 109.7 no
S12 . C24 . H242 . 108.4 no
H241 . C24 . H242 . 109.5 no
S12 . C24 . H243 . 110.2 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
S13 . C25 . H251 . 108.7 no
S13 . C25 . H252 . 110.1 no
H251 . C25 . H252 . 109.5 no
S13 . C25 . H253 . 109.6 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
S13 . C26 . H261 . 110.2 no
S13 . C26 . H262 . 109.7 no
H261 . C26 . H262 . 109.5 no
S13 . C26 . H263 . 108.5 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
S14 . C27 . H271 . 109.3 no
S14 . C27 . H272 . 110.2 no
H271 . C27 . H272 . 109.5 no
S14 . C27 . H273 . 108.9 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
S14 . C28 . H281 . 109.8 no
S14 . C28 . H282 . 108.2 no
H281 . C28 . H282 . 109.5 no
S14 . C28 . H283 . 110.4 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
S15 . C29 . H291 . 108.4 no
S15 . C29 . H292 . 110.2 no
H291 . C29 . H292 . 109.5 no
S15 . C29 . H293 . 109.8 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
S15 . C30 . H301 . 108.3 no
S15 . C30 . H302 . 108.7 no
H301 . C30 . H302 . 109.5 no
S15 . C30 . H303 . 111.3 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
S17 . C31 . H311 . 108.8 no
S17 . C31 . H312 . 110.2 no
H311 . C31 . H312 . 109.5 no
S17 . C31 . H313 . 109.4 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
S17 . C32 . H321 . 109.3 no
S17 . C32 . H322 . 110.8 no
H321 . C32 . H322 . 109.5 no
S17 . C32 . H323 . 108.3 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
O16 4_655 C33 . S16 . 52(4) yes
O16 4_655 C33 . H331 . 145.4 no
S16 . C33 . H331 . 93.9 no
O16 4_655 C33 . H332 . 93.7 no
S16 . C33 . H332 . 128.2 no
H331 . C33 . H332 . 109.5 no
O16 4_655 C33 . H333 . 85.1 no
S16 . C33 . H333 . 104.7 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
S18 . C34 . H341 . 111.0 no
S18 . C34 . H342 . 109.6 no
H341 . C34 . H342 . 109.5 no
S18 . C34 . H343 . 107.8 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
S18 . C35 . H351 . 107.9 no
S18 . C35 . H352 . 109.8 no
H351 . C35 . H352 . 109.5 no
S18 . C35 . H353 . 110.7 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
S20 . C36 . H361 . 106.9 no
S20 . C36 . H362 . 109.4 no
H361 . C36 . H362 . 109.5 no
S20 . C36 . H363 . 112.0 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
S20 . C37 . H371 . 110.0 no
S20 . C37 . H372 . 109.4 no
H371 . C37 . H372 . 109.5 no
S20 . C37 . H373 . 109.0 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
S19 . C38 . H381 . 107.2 no
S19 . C38 . H382 . 111.2 no
H381 . C38 . H382 . 109.5 no
S19 . C38 . H383 . 110.0 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C1 . S1 . C2 . 100(2) yes
C1 . S1 . O1 . 103.1(19) yes
C2 . S1 . O1 . 100.2(20) yes
C3 . S2 . C4 . 98(3) yes
C3 . S2 . O2 . 104(2) yes
C4 . S2 . O2 . 106.5(19) yes
C5 . S3 . C6 . 100(3) yes
C5 . S3 . Y1 . 104.4(19) yes
C6 . S3 . Y1 . 128.3(18) yes
C5 . S3 . O3 . 97(2) yes
C6 . S3 . O3 . 103(2) yes
Y1 . S3 . O3 . 30.2(12) yes
C8 . S4 . C7 . 102.4(9) yes
C8 . S4 . O4 . 100.2(9) yes
C7 . S4 . O4 . 100.5(9) yes
C9 . S5 . C10 . 101(3) yes
C9 . S5 . O5 . 94(2) yes
C10 . S5 . O5 . 100(2) yes
C11 . S6 . C12 . 98(3) yes
C11 . S6 . O6 . 105(2) yes
C12 . S6 . O6 . 106(2) yes
C13 . S7 . C14 . 100(3) yes
C13 . S7 . O7 . 106.1(20) yes
C14 . S7 . O7 . 107(2) yes
C15 . S8 . C16 . 96(3) yes
C15 . S8 . O8 . 101(2) yes
C16 . S8 . O8 . 87(2) yes
C17 . S9 . C18 . 102(3) yes
C17 . S9 . O9 . 107.4(20) yes
C18 . S9 . O9 . 101.2(19) yes
C19 . S10 . C20 . 99(3) yes
C19 . S10 . O10 . 105(2) yes
C20 . S10 . O10 . 108(2) yes
C22 . S11 . C21 . 97(3) yes
C22 . S11 . O11 . 102(2) yes
C21 . S11 . O11 . 107(2) yes
C23 . S12 . C24 . 95(3) yes
C23 . S12 . O12 . 107.8(19) yes
C24 . S12 . O12 . 106(2) yes
C26 . S13 . C25 . 100(3) yes
C26 . S13 . O13 . 103.3(19) yes
C25 . S13 . O13 . 105(2) yes
C28 . S14 . C27 . 106(3) yes
C28 . S14 . O14 . 112(2) yes
C27 . S14 . O14 . 130(2) yes
C30 . S15 . C29 . 101(3) yes
C30 . S15 . O15 . 103(2) yes
C29 . S15 . O15 . 105(2) yes
O16 4_655 S16 . O16 7_665 52.3(17) yes
O16 4_655 S16 . C33 . 81(4) yes
O16 7_665 S16 . C33 . 133(4) yes
O16 4_655 S16 . C33 4_655 99.9(10) yes
O16 7_665 S16 . C33 4_655 81(4) yes
C33 . S16 . C33 4_655 113(3) yes
O16 4_655 S16 . C33 7_665 133(4) yes
O16 7_665 S16 . C33 7_665 100.0(10) yes
C33 . S16 . C33 7_665 113(3) yes
C33 4_655 S16 . C33 7_665 113(3) yes
O16 4_655 S16 . O16 . 52.3(17) yes
O16 7_665 S16 . O16 . 52.3(17) yes
C33 . S16 . O16 . 99.9(10) yes
C33 4_655 S16 . O16 . 133(4) yes
C33 7_665 S16 . O16 . 81(4) yes
C31 . S17 . C32 . 97(3) yes
C31 . S17 . O17 . 102(2) yes
C32 . S17 . O17 . 104(2) yes
C35 . S18 . C34 . 101.2(9) yes
C35 . S18 . O18 . 99.5(9) yes
C34 . S18 . O18 . 100.6(9) yes
O19 7_565 S19 . O19 4_665 53.6(16) yes
O19 7_565 S19 . C38 7_565 81(4) yes
O19 4_665 S19 . C38 7_565 125(5) yes
O19 7_565 S19 . C38 4_665 123(5) yes
O19 4_665 S19 . C38 4_665 81(4) yes
C38 7_565 S19 . C38 4_665 107(4) yes
O19 7_565 S19 . C38 . 125(5) yes
O19 4_665 S19 . C38 . 123(5) yes
C38 7_565 S19 . C38 . 107(4) yes
C38 4_665 S19 . C38 . 107(4) yes
O19 7_565 S19 . O19 . 53.6(16) yes
O19 4_665 S19 . O19 . 53.6(16) yes
C38 7_565 S19 . O19 . 123(5) yes
C38 4_665 S19 . O19 . 125(5) yes
C38 . S19 . O19 . 81(4) yes
C36 . S20 . C37 . 89(3) yes
C36 . S20 . O20 . 109(3) yes
C37 . S20 . O20 . 108(3) yes
S1 . O1 . Y1 . 131.9(14) yes
S2 . O2 . Y1 . 129.2(14) yes
S4 . O4 . Y1 . 126.3(13) yes
S5 . O5 . Y1 . 126.0(16) yes
S6 . O6 . Y1 . 136.4(17) yes
S7 . O7 . Y1 . 139.9(17) yes
S8 . O8 . Y2 . 129.4(14) yes
S9 . O9 . Y2 . 136.1(14) yes
S10 . O10 . Y2 . 133.5(15) yes
S11 . O11 . Y2 . 132.6(14) yes
S12 . O12 . Y2 . 129.7(15) yes
S13 . O13 . Y2 . 124.4(15) yes
S14 . O14 . Y2 . 147.1(16) yes
S15 . O15 . Y4 . 126.1(14) yes
O16 4_655 O16 . O16 7_665 60.000(4) yes
O16 4_655 O16 . C33 7_665 112(3) yes
O16 7_665 O16 . C33 7_665 86(4) yes
O16 4_655 O16 . S16 . 63.9(9) yes
O16 7_665 O16 . S16 . 63.9(9) yes
C33 7_665 O16 . S16 . 48(3) yes
O16 4_655 O16 . Y4 . 74.1(8) yes
O16 7_665 O16 . Y4 . 74.1(8) yes
C33 7_665 O16 . Y4 . 153(3) yes
S16 . O16 . Y4 . 130.9(10) yes
S17 . O17 . Y4 . 135.2(20) yes
S18 . O18 . Y3 . 137.8(17) yes
O19 4_665 O19 . O19 7_565 60.000 yes
O19 4_665 O19 . S19 . 63.2(8) yes
O19 7_565 O19 . S19 . 63.2(8) yes
O19 4_665 O19 . Y3 . 74.1(7) yes
O19 7_565 O19 . Y3 . 74.1(7) yes
S19 . O19 . Y3 . 130.2(7) yes
S20 . O20 . Y3 . 138(2) yes
Ag1 . I5 . Ag2 . 75.34(11) yes
Ag1 . I5 . Ag3 . 71.14(12) yes
Ag2 . I5 . Ag3 . 71.70(12) yes
Ag2 . I6 . Ag3 . 71.66(12) yes
Ag2 . I6 . Ag4 . 71.45(12) yes
Ag3 . I6 . Ag4 . 69.70(12) yes
Ag1 . I7 . Ag2 . 75.89(12) yes
Ag1 . I7 . Ag4 . 70.48(12) yes
Ag2 . I7 . Ag4 . 71.20(12) yes
Ag1 . I8 . Ag3 . 71.02(11) yes
Ag1 . I8 . Ag4 . 69.87(11) yes
Ag3 . I8 . Ag4 . 69.37(11) yes
Ag8 . I13 . Ag5 . 64.99(11) yes
Ag8 . I13 . Ag7 . 74.31(11) yes
Ag5 . I13 . Ag7 . 69.85(11) yes
Ag5 . I14 . Ag6 . 68.68(11) yes
Ag5 . I14 . Ag7 . 69.36(11) yes
Ag6 . I14 . Ag7 . 70.47(11) yes
Ag8 . I15 . Ag5 . 64.94(10) yes
Ag8 . I15 . Ag6 . 70.77(11) yes
Ag5 . I15 . Ag6 . 68.68(10) yes
Ag8 . I16 . Ag6 . 71.21(11) yes
Ag8 . I16 . Ag7 . 73.96(11) yes
Ag6 . I16 . Ag7 . 70.46(11) yes
I16 . Ag8 . I13 . 101.23(11) yes
I16 . Ag8 . I15 . 105.38(13) yes
I13 . Ag8 . I15 . 113.76(13) yes
I16 . Ag8 . I12 . 114.47(14) yes
I13 . Ag8 . I12 . 109.52(14) yes
I15 . Ag8 . I12 . 112.06(12) yes
I16 . Ag8 . Ag5 . 102.84(12) yes
I13 . Ag8 . Ag5 . 57.62(10) yes
I15 . Ag8 . Ag5 . 57.78(10) yes
I12 . Ag8 . Ag5 . 142.56(15) yes
I16 . Ag8 . Ag6 . 54.20(9) yes
I13 . Ag8 . Ag6 . 102.71(12) yes
I15 . Ag8 . Ag6 . 54.93(10) yes
I12 . Ag8 . Ag6 . 147.60(14) yes
Ag5 . Ag8 . Ag6 . 60.81(10) yes
O10 . Y2 . O11 . 78.3(9) yes
O10 . Y2 . O12 . 78.4(9) yes
O11 . Y2 . O12 . 81.3(8) yes
O10 . Y2 . O13 . 137.8(8) yes
O11 . Y2 . O13 . 74.1(8) yes
O12 . Y2 . O13 . 126.8(9) yes
O10 . Y2 . O9 . 76.2(9) yes
O11 . Y2 . O9 . 97.7(9) yes
O12 . Y2 . O9 . 154.2(9) yes
O13 . Y2 . O9 . 76.6(9) yes
O10 . Y2 . O8 . 79.6(9) yes
O11 . Y2 . O8 . 156.7(9) yes
O12 . Y2 . O8 . 87.0(9) yes
O13 . Y2 . O8 . 128.5(9) yes
O9 . Y2 . O8 . 84.2(9) yes
O10 . Y2 . O14 . 148.2(8) yes
O11 . Y2 . O14 . 116.1(10) yes
O12 . Y2 . O14 . 76.3(9) yes
O13 . Y2 . O14 . 73.8(9) yes
O9 . Y2 . O14 . 125.6(10) yes
O8 . Y2 . O14 . 80.1(10) yes
I14 . Ag5 . Ag8 . 108.40(13) yes
I14 . Ag5 . I15 . 106.00(13) yes
Ag8 . Ag5 . I15 . 57.28(10) yes
I14 . Ag5 . I13 . 106.32(12) yes
Ag8 . Ag5 . I13 . 57.39(10) yes
I15 . Ag5 . I13 . 113.05(13) yes
I14 . Ag5 . I9 . 117.26(15) yes
Ag8 . Ag5 . I9 . 134.33(15) yes
I15 . Ag5 . I9 . 107.90(13) yes
I13 . Ag5 . I9 . 106.51(14) yes
I14 . Ag5 . Ag7 . 54.88(10) yes
Ag8 . Ag5 . Ag7 . 65.72(10) yes
I15 . Ag5 . Ag7 . 107.48(13) yes
I13 . Ag5 . Ag7 . 54.88(9) yes
I9 . Ag5 . Ag7 . 144.41(14) yes
I8 . Ag1 . I5 . 106.03(14) yes
I8 . Ag1 . I7 . 108.02(14) yes
I5 . Ag1 . I7 . 100.60(12) yes
I8 . Ag1 . I1 . 109.91(12) yes
I5 . Ag1 . I1 . 116.26(15) yes
I7 . Ag1 . I1 . 115.19(14) yes
I8 . Ag1 . Ag3 . 54.23(10) yes
I5 . Ag1 . Ag3 . 54.22(10) yes
I7 . Ag1 . Ag3 . 100.61(13) yes
I1 . Ag1 . Ag3 . 144.19(14) yes
I5 . Ag2 . I6 . 106.38(13) yes
I5 . Ag2 . I7 . 101.04(13) yes
I6 . Ag2 . I7 . 106.60(14) yes
I5 . Ag2 . I2 . 117.83(16) yes
I6 . Ag2 . I2 . 111.29(15) yes
I7 . Ag2 . I2 . 112.68(14) yes
I5 . Ag2 . Ag3 . 54.20(10) yes
I6 . Ag2 . Ag3 . 54.43(10) yes
I7 . Ag2 . Ag3 . 100.31(13) yes
I2 . Ag2 . Ag3 . 146.96(16) yes
I5 . Ag2 . Ag4 . 99.75(12) yes
I6 . Ag2 . Ag4 . 54.28(10) yes
I7 . Ag2 . Ag4 . 54.71(10) yes
I2 . Ag2 . Ag4 . 142.40(16) yes
Ag3 . Ag2 . Ag4 . 58.61(11) yes
O5 . Y1 . O2 . 153.8(8) yes
O5 . Y1 . O1 . 118.7(9) yes
O2 . Y1 . O1 . 75.9(9) yes
O5 . Y1 . O6 . 75.7(10) yes
O2 . Y1 . O6 . 88.1(10) yes
O1 . Y1 . O6 . 76.5(10) yes
O5 . Y1 . O4 . 74.0(9) yes
O2 . Y1 . O4 . 84.3(9) yes
O1 . Y1 . O4 . 153.0(9) yes
O6 . Y1 . O4 . 84.8(10) yes
O5 . Y1 . O7 . 76.8(9) yes
O2 . Y1 . O7 . 129.4(9) yes
O1 . Y1 . O7 . 73.2(9) yes
O6 . Y1 . O7 . 121.4(10) yes
O4 . Y1 . O7 . 133.7(10) yes
O5 . Y1 . S3 . 112.1(8) yes
O2 . Y1 . S3 . 82.2(8) yes
O1 . Y1 . S3 . 104.1(7) yes
O6 . Y1 . S3 . 169.8(7) yes
O4 . Y1 . S3 . 91.0(8) yes
O5 . Y1 . O3 . 105.1(10) yes
O2 . Y1 . O3 . 82.1(10) yes
O1 . Y1 . O3 . 120.1(9) yes
O6 . Y1 . O3 . 157.4(8) yes
O4 . Y1 . O3 . 74.1(9) yes
O7 . Y1 . S3 . 68.0(8) yes
O7 . Y1 . O3 . 80.0(9) yes
S3 . Y1 . O3 . 17.0(6) yes
Ag8 . Ag6 . I15 . 54.30(9) yes
Ag8 . Ag6 . I14 . 102.93(12) yes
I15 . Ag6 . I14 . 106.76(13) yes
Ag8 . Ag6 . I16 . 54.60(10) yes
I15 . Ag6 . I16 . 105.17(13) yes
I14 . Ag6 . I16 . 108.41(13) yes
Ag8 . Ag6 . I10 . 144.68(14) yes
I15 . Ag6 . I10 . 106.35(13) yes
I14 . Ag6 . I10 . 111.50(15) yes
I16 . Ag6 . I10 . 117.91(15) yes
Ag8 . Ag6 . Ag7 . 62.80(10) yes
I15 . Ag6 . Ag7 . 106.66(13) yes
I14 . Ag6 . Ag7 . 54.82(10) yes
I16 . Ag6 . Ag7 . 55.20(10) yes
I10 . Ag6 . Ag7 . 146.83(15) yes
O16 4_655 Y4 . O16 7_665 31.9(16) yes
O16 4_655 Y4 . O16 . 31.9(16) yes
O16 7_665 Y4 . O16 . 31.9(16) yes
O16 4_655 Y4 . O17 7_665 61.6(12) yes
O16 7_665 Y4 . O17 7_665 83.9(19) yes
O16 . Y4 . O17 7_665 92.9(17) yes
O16 4_655 Y4 . O17 4_655 83.9(19) yes
O16 7_665 Y4 . O17 4_655 92.9(17) yes
O16 . Y4 . O17 4_655 61.6(12) yes
O17 7_665 Y4 . O17 4_655 116.6(4) yes
O16 4_655 Y4 . O17 . 92.9(17) yes
O16 7_665 Y4 . O17 . 61.6(12) yes
O16 . Y4 . O17 . 83.9(19) yes
O17 7_665 Y4 . O17 . 116.6(4) yes
O17 4_655 Y4 . O17 . 116.6(4) yes
O16 4_655 Y4 . O15 7_665 125.0(18) yes
O16 7_665 Y4 . O15 7_665 117.9(16) yes
O16 . Y4 . O15 7_665 149.6(12) yes
O17 7_665 Y4 . O15 7_665 74.7(11) yes
O17 4_655 Y4 . O15 7_665 148.7(9) yes
O16 4_655 Y4 . O15 4_655 117.9(16) yes
O16 7_665 Y4 . O15 4_655 149.6(12) yes
O16 . Y4 . O15 4_655 125.0(18) yes
O17 7_665 Y4 . O15 4_655 77.5(10) yes
O17 4_655 Y4 . O15 4_655 74.7(11) yes
O16 4_655 Y4 . O15 . 149.6(12) yes
O16 7_665 Y4 . O15 . 125.0(18) yes
O16 . Y4 . O15 . 117.9(16) yes
O17 7_665 Y4 . O15 . 148.7(9) yes
O17 4_655 Y4 . O15 . 77.5(10) yes
O17 . Y4 . O15 7_665 77.5(10) yes
O17 . Y4 . O15 4_655 148.7(9) yes
O15 7_665 Y4 . O15 4_655 80.1(10) yes
O17 . Y4 . O15 . 74.7(11) yes
O15 7_665 Y4 . O15 . 80.1(10) yes
O15 4_655 Y4 . O15 . 80.1(10) yes
Ag1 . Ag3 . Ag2 . 63.20(10) yes
Ag1 . Ag3 . I6 . 104.22(13) yes
Ag2 . Ag3 . I6 . 53.91(10) yes
Ag1 . Ag3 . I8 . 54.75(10) yes
Ag2 . Ag3 . I8 . 105.69(14) yes
I6 . Ag3 . I8 . 106.77(14) yes
Ag1 . Ag3 . I5 . 54.64(10) yes
Ag2 . Ag3 . I5 . 54.10(10) yes
I6 . Ag3 . I5 . 105.80(13) yes
I8 . Ag3 . I5 . 106.93(14) yes
Ag1 . Ag3 . I3 . 142.61(15) yes
Ag2 . Ag3 . I3 . 147.25(15) yes
I6 . Ag3 . I3 . 112.72(15) yes
I8 . Ag3 . I3 . 106.95(13) yes
I5 . Ag3 . I3 . 117.12(16) yes
Ag6 . Ag7 . Ag5 . 59.14(10) yes
Ag6 . Ag7 . I16 . 54.34(10) yes
Ag5 . Ag7 . I16 . 97.79(11) yes
Ag6 . Ag7 . I14 . 54.71(10) yes
Ag5 . Ag7 . I14 . 55.77(10) yes
I16 . Ag7 . I14 . 107.46(13) yes
Ag6 . Ag7 . I13 . 103.36(12) yes
Ag5 . Ag7 . I13 . 55.26(10) yes
I16 . Ag7 . I13 . 100.98(12) yes
I14 . Ag7 . I13 . 107.51(14) yes
Ag6 . Ag7 . I11 . 142.74(15) yes
Ag5 . Ag7 . I11 . 146.15(16) yes
I16 . Ag7 . I11 . 116.06(15) yes
I14 . Ag7 . I11 . 110.23(14) yes
I13 . Ag7 . I11 . 113.90(14) yes
Ag2 . Ag4 . I8 . 105.73(14) yes
Ag2 . Ag4 . I7 . 54.09(10) yes
I8 . Ag4 . I7 . 107.40(14) yes
Ag2 . Ag4 . I6 . 54.27(10) yes
I8 . Ag4 . I6 . 106.75(14) yes
I7 . Ag4 . I6 . 106.00(13) yes
Ag2 . Ag4 . I4 . 147.38(15) yes
I8 . Ag4 . I4 . 106.70(14) yes
I7 . Ag4 . I4 . 111.65(16) yes
I6 . Ag4 . I4 . 117.83(17) yes
O19 7_565 Y3 . O19 4_665 31.7(15) yes
O19 7_565 Y3 . O19 . 31.7(15) yes
O19 4_665 Y3 . O19 . 31.7(15) yes
O19 7_565 Y3 . O18 4_665 112(2) yes
O19 4_665 Y3 . O18 4_665 107.7(19) yes
O19 . Y3 . O18 4_665 138.0(12) yes
O19 7_565 Y3 . O18 7_565 107.7(19) yes
O19 4_665 Y3 . O18 7_565 138.0(12) yes
O19 . Y3 . O18 7_565 112(2) yes
O18 4_665 Y3 . O18 7_565 97.4(8) yes
O19 7_565 Y3 . O18 . 138.0(12) yes
O19 4_665 Y3 . O18 . 112(2) yes
O19 . Y3 . O18 . 107.7(19) yes
O18 4_665 Y3 . O18 . 97.4(8) yes
O18 7_565 Y3 . O18 . 97.4(8) yes
O19 7_565 Y3 . O20 . 53.0(11) yes
O19 4_665 Y3 . O20 . 80(2) yes
O19 . Y3 . O20 . 82(2) yes
O18 4_665 Y3 . O20 . 77.3(12) yes
O18 7_565 Y3 . O20 . 73.5(11) yes
O19 7_565 Y3 . O20 7_565 82(2) yes
O19 4_665 Y3 . O20 7_565 53.0(11) yes
O19 . Y3 . O20 7_565 80(2) yes
O18 4_665 Y3 . O20 7_565 73.5(11) yes
O18 7_565 Y3 . O20 7_565 168.6(9) yes
O19 7_565 Y3 . O20 4_665 80(2) yes
O19 4_665 Y3 . O20 4_665 82(2) yes
O19 . Y3 . O20 4_665 53.0(11) yes
O18 4_665 Y3 . O20 4_665 168.6(9) yes
O18 7_565 Y3 . O20 4_665 77.3(12) yes
O18 . Y3 . O20 . 168.6(9) yes
O18 . Y3 . O20 7_565 77.3(12) yes
O20 . Y3 . O20 7_565 110.3(7) yes
O18 . Y3 . O20 4_665 73.5(11) yes
O20 . Y3 . O20 4_665 110.3(7) yes
O20 7_565 Y3 . O20 4_665 110.3(7) yes
Y1 . O3 . S3 . 132.8(16) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S1 . 1.79(5) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
C2 . S1 . 1.78(4) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C2 . H23 . 0.950 no
C3 . S2 . 1.78(5) yes
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C3 . H33 . 0.950 no
C4 . S2 . 1.75(5) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . S3 . 1.82(5) yes
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C5 . H53 . 0.950 no
C6 . S3 . 1.69(5) yes
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C6 . H63 . 0.950 no
C7 . S4 . 1.65(4) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C7 . H73 . 0.950 no
C8 . S4 . 1.72(4) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . S5 . 1.83(6) yes
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . S5 . 1.74(5) yes
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . S6 . 1.75(6) yes
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . S6 . 1.72(5) yes
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . S7 . 1.83(5) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . S7 . 1.78(6) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . S8 . 1.75(5) yes
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . S8 . 1.67(5) yes
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . S9 . 1.75(5) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . S9 . 1.74(5) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . S10 . 1.73(5) yes
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . S10 . 1.61(5) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . S11 . 1.64(3) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . S11 . 1.74(5) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
C23 . S12 . 1.80(5) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . S12 . 1.77(5) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
C25 . S13 . 1.70(5) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . H253 . 0.950 no
C26 . S13 . 1.75(5) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . S14 . 1.53(5) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . S14 . 1.75(5) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C29 . S15 . 1.83(5) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . S15 . 1.84(6) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . S17 . 1.78(5) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C32 . S17 . 1.76(6) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . O16 4_655 1.84(11) yes
C33 . S16 . 1.39(9) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . S18 . 1.72(4) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . S18 . 1.81(4) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . S20 . 1.64(5) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . S20 . 1.50(6) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . S19 . 1.51(10) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
S1 . O1 . 1.52(3) yes
S2 . O2 . 1.47(3) yes
S3 . Y1 . 3.582(17) yes
S3 . O3 . 1.43(2) yes
S4 . O4 . 1.55(3) yes
S5 . O5 . 1.43(3) yes
S6 . O6 . 1.53(3) yes
S7 . O7 . 1.47(3) yes
S8 . O8 . 1.59(3) yes
S9 . O9 . 1.52(3) yes
S10 . O10 . 1.48(2) yes
S11 . O11 . 1.51(3) yes
S12 . O12 . 1.53(3) yes
S13 . O13 . 1.51(2) yes
S14 . O14 . 1.52(3) yes
S15 . O15 . 1.49(3) yes
S16 . O16 4_655 1.46(7) yes
S16 . O16 7_665 1.46(7) yes
S16 . O16 . 1.46(7) yes
S17 . O17 . 1.48(3) yes
S18 . O18 . 1.56(3) yes
S19 . O19 7_565 1.52(7) yes
S19 . O19 4_665 1.52(7) yes
S19 . O19 . 1.52(7) yes
S20 . O20 . 1.53(3) yes
O1 . Y1 . 2.30(2) yes
O2 . Y1 . 2.34(3) yes
O4 . Y1 . 2.27(2) yes
O5 . Y1 . 2.51(3) yes
O6 . Y1 . 2.28(3) yes
O7 . Y1 . 2.24(2) yes
O8 . Y2 . 2.24(2) yes
O9 . Y2 . 2.25(3) yes
O10 . Y2 . 2.39(3) yes
O11 . Y2 . 2.35(2) yes
O12 . Y2 . 2.34(2) yes
O13 . Y2 . 2.33(2) yes
O14 . Y2 . 2.20(3) yes
O15 . Y4 . 2.29(3) yes
O16 . O16 4_655 1.29(4) yes
O16 . O16 7_665 1.29(4) yes
O16 . Y4 . 2.35(6) yes
O17 . Y4 . 2.30(3) yes
O18 . Y3 . 2.40(3) yes
O19 . O19 4_665 1.37(4) yes
O19 . O19 7_565 1.37(4) yes
O19 . Y3 . 2.51(6) yes
O20 . Y3 . 2.26(3) yes
I1 . Ag1 . 2.779(4) yes
I2 . Ag2 . 2.762(4) yes
I3 . Ag3 . 2.778(5) yes
I4 . Ag4 . 2.739(5) yes
I5 . Ag1 . 2.923(4) yes
I5 . Ag2 . 2.905(5) yes
I5 . Ag3 . 2.908(4) yes
I6 . Ag2 . 2.898(5) yes
I6 . Ag3 . 2.917(4) yes
I6 . Ag4 . 2.899(4) yes
I7 . Ag1 . 2.896(4) yes
I7 . Ag2 . 2.896(5) yes
I7 . Ag4 . 2.919(5) yes
I8 . Ag1 . 2.929(4) yes
I8 . Ag3 . 2.910(4) yes
I8 . Ag4 . 2.930(4) yes
I9 . Ag5 . 2.763(4) yes
I10 . Ag6 . 2.757(5) yes
I11 . Ag7 . 2.782(4) yes
I12 . Ag8 . 2.759(4) yes
I13 . Ag8 . 2.906(4) yes
I13 . Ag5 . 2.913(4) yes
I13 . Ag7 . 2.900(4) yes
I14 . Ag5 . 2.940(4) yes
I14 . Ag6 . 2.905(4) yes
I14 . Ag7 . 2.909(5) yes
I15 . Ag8 . 2.903(4) yes
I15 . Ag5 . 2.919(4) yes
I15 . Ag6 . 2.926(4) yes
I16 . Ag8 . 2.906(4) yes
I16 . Ag6 . 2.892(4) yes
I16 . Ag7 . 2.923(4) yes
Ag8 . Ag5 . 3.126(5) yes
Ag8 . Ag6 . 3.375(5) yes
Ag5 . Ag7 . 3.328(5) yes
Ag1 . Ag3 . 3.392(5) yes
Ag2 . Ag3 . 3.404(5) yes
Ag2 . Ag4 . 3.385(5) yes
Y1 . O3 . 2.46(3) yes
Ag6 . Ag7 . 3.354(5) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C27 . H271 . O13 . 130 0.95 2.56 3.25(8) yes
loop_
_oxford_twin_element_scale_factors
0.64(2)
0.36(2)
