#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/08/2210866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210866
loop_
_publ_author_name
'Meijboom, Reinout'
'Janse van Rensburg, J. Marthinus'
'Senekal, Nadine D.'
'Venter, Jacobus S.'
_publ_section_title
;
 (p-Toluenesulfonato)tris(triphenylarsine)silver(I)
;
_journal_coeditor_code           BG2008
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3056
_journal_page_last               m3058
_journal_paper_doi               10.1107/S1600536806043224
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ag (C7 H7 O3 S) (C18 H15 As)3]'
_chemical_formula_moiety         'C61 H52 Ag As3 O3 S'
_chemical_formula_sum            'C61 H52 Ag As3 O3 S'
_chemical_formula_weight         1197.72
_chemical_name_systematic
;
(p-Toluenesulfonato)tris(triphenylarsine)silver(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.473(2)
_cell_angle_beta                 81.202(2)
_cell_angle_gamma                85.870(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1327(8)
_cell_length_b                   13.8625(7)
_cell_length_c                   14.3603(8)
_cell_measurement_reflns_used    8130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.87
_cell_volume                     2575.4(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXTL (Bruker 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38157
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.391
_exptl_absorpt_correction_T_max  0.7711
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         12804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0316P)²+0.5342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                11099
_reflns_number_total             12804
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2210866
_cod_database_fobs_code          2210866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ag Ag 0.249754(11) 0.704263(9) 0.209858(10) 0.01332(4) Uani d . 1
As As1 0.253726(15) 0.526319(13) 0.269888(13) 0.01339(5) Uani d . 1
As As2 0.199292(16) 0.735434(13) 0.041933(13) 0.01400(5) Uani d . 1
As As3 0.152252(16) 0.823665(13) 0.333139(14) 0.01462(5) Uani d . 1
S S 0.49951(4) 0.74231(3) 0.21563(3) 0.01623(10) Uani d . 1
O O1 0.42598(11) 0.73519(10) 0.14907(10) 0.0190(3) Uani d . 1
O O2 0.47585(13) 0.68055(10) 0.29922(11) 0.0261(3) Uani d . 1
O O3 0.60606(11) 0.73258(11) 0.17055(12) 0.0274(4) Uani d . 1
C C1 0.47906(15) 0.86298(13) 0.25489(14) 0.0171(4) Uani d . 1
C C2 0.40917(16) 0.92799(14) 0.21880(15) 0.0198(4) Uani d . 1
H H2 0.3729 0.9091 0.1709 0.024 Uiso calc R 1
C C3 0.39215(17) 1.02072(15) 0.25251(18) 0.0275(5) Uani d . 1
H H3 0.3441 1.0651 0.2273 0.033 Uiso calc R 1
C C4 0.44373(19) 1.04965(16) 0.3220(2) 0.0344(6) Uani d . 1
C C5 0.5148(2) 0.98447(18) 0.3567(2) 0.0401(7) Uani d . 1
H H5 0.5518 1.0039 0.4039 0.048 Uiso calc R 1
C C6 0.53299(19) 0.89123(16) 0.32365(17) 0.0292(5) Uani d . 1
H H6 0.582 0.8472 0.348 0.035 Uiso calc R 1
C C7 0.4229(2) 1.15133(18) 0.3581(3) 0.0576(9) Uani d . 1
H H7A 0.4759 1.1926 0.326 0.086 Uiso calc R 1
H H7B 0.4245 1.1498 0.4261 0.086 Uiso calc R 1
H H7C 0.3548 1.1773 0.3455 0.086 Uiso calc R 1
C C11 0.32397(15) 0.43015(13) 0.18465(13) 0.0143(4) Uani d . 1
C C12 0.28817(16) 0.33852(14) 0.18210(14) 0.0197(4) Uani d . 1
H H12 0.2284 0.3214 0.2239 0.024 Uiso calc R 1
C C13 0.33912(17) 0.27182(15) 0.11880(15) 0.0228(4) Uani d . 1
H H13 0.3138 0.2096 0.1169 0.027 Uiso calc R 1
C C14 0.42634(17) 0.29591(15) 0.05893(14) 0.0227(4) Uani d . 1
H H14 0.4607 0.2506 0.015 0.027 Uiso calc R 1
C C15 0.46401(18) 0.38585(16) 0.06258(16) 0.0262(5) Uani d . 1
H H15 0.5252 0.4017 0.0222 0.031 Uiso calc R 1
C C16 0.41284(17) 0.45341(15) 0.12503(15) 0.0227(4) Uani d . 1
H H16 0.4387 0.5154 0.1269 0.027 Uiso calc R 1
C C21 0.30916(15) 0.48749(13) 0.38456(13) 0.0144(4) Uani d . 1
C C22 0.27659(18) 0.53910(15) 0.46530(15) 0.0242(5) Uani d . 1
H H22 0.2266 0.5921 0.4643 0.029 Uiso calc R 1
C C23 0.31653(19) 0.51382(17) 0.54767(16) 0.0291(5) Uani d . 1
H H23 0.2931 0.5491 0.603 0.035 Uiso calc R 1
C C24 0.39027(17) 0.43762(15) 0.54992(15) 0.0222(4) Uani d . 1
H H24 0.4177 0.4204 0.6063 0.027 Uiso calc R 1
C C25 0.42333(18) 0.38710(15) 0.46905(15) 0.0247(5) Uani d . 1
H H25 0.4743 0.335 0.4697 0.03 Uiso calc R 1
C C26 0.38317(18) 0.41143(14) 0.38719(15) 0.0226(5) Uani d . 1
H H26 0.4065 0.3757 0.3321 0.027 Uiso calc R 1
C C31 0.11704(15) 0.47616(13) 0.29217(14) 0.0153(4) Uani d . 1
C C32 0.08555(16) 0.41223(14) 0.36715(14) 0.0193(4) Uani d . 1
H H32 0.1296 0.3949 0.4127 0.023 Uiso calc R 1
C C33 -0.01059(18) 0.37410(16) 0.37481(17) 0.0272(5) Uani d . 1
H H33 -0.032 0.3303 0.4256 0.033 Uiso calc R 1
C C34 -0.07527(17) 0.39958(16) 0.30890(17) 0.0293(5) Uani d . 1
H H34 -0.1402 0.3722 0.3138 0.035 Uiso calc R 1
C C35 -0.04543(17) 0.46509(16) 0.23572(17) 0.0273(5) Uani d . 1
H H35 -0.0904 0.4838 0.1913 0.033 Uiso calc R 1
C C36 0.05037(17) 0.50307(14) 0.22781(15) 0.0209(4) Uani d . 1
H H36 0.0707 0.5481 0.1778 0.025 Uiso calc R 1
C C41 0.26063(16) 0.65443(13) -0.06187(13) 0.0163(4) Uani d . 1
C C42 0.26745(17) 0.55476(14) -0.04558(15) 0.0212(4) Uani d . 1
H H42 0.2394 0.5278 0.014 0.025 Uiso calc R 1
C C43 0.31522(18) 0.49455(15) -0.11633(16) 0.0255(5) Uani d . 1
H H43 0.3206 0.4265 -0.1047 0.031 Uiso calc R 1
C C44 0.35485(19) 0.53295(16) -0.20335(15) 0.0275(5) Uani d . 1
H H44 0.3879 0.4915 -0.2515 0.033 Uiso calc R 1
C C45 0.34633(19) 0.63216(16) -0.22052(15) 0.0268(5) Uani d . 1
H H45 0.3725 0.6586 -0.2809 0.032 Uiso calc R 1
C C46 0.29962(18) 0.69308(15) -0.14970(15) 0.0229(5) Uani d . 1
H H46 0.2944 0.7611 -0.1615 0.028 Uiso calc R 1
C C51 0.22369(16) 0.86270(13) -0.01603(14) 0.0169(4) Uani d . 1
C C52 0.32159(17) 0.89563(14) -0.01807(15) 0.0219(4) Uani d . 1
H H52 0.3723 0.8573 0.01 0.026 Uiso calc R 1
C C53 0.34517(18) 0.98436(15) -0.06104(17) 0.0290(5) Uani d . 1
H H53 0.4123 1.0064 -0.0628 0.035 Uiso calc R 1
C C54 0.2716(2) 1.04103(16) -0.10135(19) 0.0347(6) Uani d . 1
H H54 0.2879 1.102 -0.1305 0.042 Uiso calc R 1
C C55 0.1741(2) 1.00871(17) -0.0991(2) 0.0385(6) Uani d . 1
H H55 0.1235 1.0477 -0.1268 0.046 Uiso calc R 1
C C56 0.14955(19) 0.91931(15) -0.05653(17) 0.0291(5) Uani d . 1
H H56 0.0825 0.8973 -0.0553 0.035 Uiso calc R 1
C C61 0.05311(16) 0.72451(13) 0.04043(14) 0.0158(4) Uani d . 1
C C62 -0.01491(17) 0.74506(14) 0.12257(14) 0.0207(4) Uani d . 1
H H62 0.011 0.7649 0.1764 0.025 Uiso calc R 1
C C63 -0.11984(18) 0.73687(15) 0.12643(16) 0.0253(5) Uani d . 1
H H63 -0.1656 0.7513 0.1827 0.03 Uiso calc R 1
C C64 -0.15818(17) 0.70767(15) 0.04864(16) 0.0243(5) Uani d . 1
H H64 -0.2303 0.7033 0.0507 0.029 Uiso calc R 1
C C65 -0.09040(18) 0.68477(16) -0.03253(16) 0.0266(5) Uani d . 1
H H65 -0.1164 0.6629 -0.0855 0.032 Uiso calc R 1
C C66 0.01474(17) 0.69346(15) -0.03710(15) 0.0226(4) Uani d . 1
H H66 0.0604 0.6782 -0.0932 0.027 Uiso calc R 1
C C71 0.19412(16) 0.82757(13) 0.45646(14) 0.0164(4) Uani d . 1
C C72 0.12585(17) 0.85718(15) 0.53557(14) 0.0214(4) Uani d . 1
H H72 0.0551 0.8723 0.5308 0.026 Uiso calc R 1
C C73 0.16050(18) 0.86476(15) 0.62135(15) 0.0239(5) Uani d . 1
H H73 0.1134 0.8842 0.6753 0.029 Uiso calc R 1
C C74 0.2633(2) 0.84410(16) 0.62812(16) 0.0296(5) Uani d . 1
H H74 0.2877 0.8507 0.6863 0.036 Uiso calc R 1
C C75 0.3311(2) 0.8137(2) 0.54977(18) 0.0383(6) Uani d . 1
H H75 0.402 0.7993 0.5546 0.046 Uiso calc R 1
C C76 0.29678(18) 0.80402(16) 0.46456(16) 0.0263(5) Uani d . 1
H H76 0.3435 0.7813 0.4117 0.032 Uiso calc R 1
C C81 0.00657(16) 0.79982(13) 0.36716(13) 0.0166(4) Uani d . 1
C C82 -0.02103(17) 0.70452(14) 0.37875(14) 0.0205(4) Uani d . 1
H H82 0.0313 0.6532 0.3722 0.025 Uiso calc R 1
C C83 -0.12318(18) 0.68361(15) 0.39954(15) 0.0249(5) Uani d . 1
H H83 -0.1407 0.6181 0.4068 0.03 Uiso calc R 1
C C84 -0.20044(18) 0.75743(17) 0.40989(17) 0.0291(5) Uani d . 1
H H84 -0.2708 0.743 0.4243 0.035 Uiso calc R 1
C C85 -0.17384(18) 0.85301(17) 0.39887(19) 0.0339(6) Uani d . 1
H H85 -0.2263 0.9041 0.4061 0.041 Uiso calc R 1
C C86 -0.07107(17) 0.87412(15) 0.37742(17) 0.0265(5) Uani d . 1
H H86 -0.0536 0.9396 0.3697 0.032 Uiso calc R 1
C C91 0.13918(15) 0.96044(13) 0.29733(14) 0.0171(4) Uani d . 1
C C92 0.12371(16) 0.98448(14) 0.20535(15) 0.0208(4) Uani d . 1
H H92 0.1241 0.9349 0.1617 0.025 Uiso calc R 1
C C93 0.10768(17) 1.08086(15) 0.17688(16) 0.0245(5) Uani d . 1
H H93 0.097 1.0971 0.114 0.029 Uiso calc R 1
C C94 0.10734(17) 1.15300(14) 0.24041(17) 0.0251(5) Uani d . 1
H H94 0.0946 1.2188 0.2215 0.03 Uiso calc R 1
C C95 0.12549(17) 1.12977(14) 0.33143(16) 0.0231(5) Uani d . 1
H H95 0.1269 1.1797 0.3744 0.028 Uiso calc R 1
C C96 0.14168(16) 1.03356(14) 0.36020(15) 0.0202(4) Uani d . 1
H H96 0.1544 1.0177 0.4226 0.024 Uiso calc R 1
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
As As 0.0499 2.0058 '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_publ_flag
O1 Ag As1 105.81(3) y
O1 Ag As3 116.50(3) y
As1 Ag As3 113.505(9) y
O1 Ag As2 90.17(3) y
As1 Ag As2 115.463(8) y
As3 Ag As2 113.207(9) y
C11 As1 C21 100.80(8) ?
C11 As1 C31 99.07(8) ?
C21 As1 C31 102.96(8) ?
C11 As1 Ag 117.55(6) ?
C21 As1 Ag 120.85(5) ?
C31 As1 Ag 112.48(6) ?
C61 As2 C51 103.25(8) ?
C61 As2 C41 101.49(8) ?
C51 As2 C41 100.00(8) ?
C61 As2 Ag 112.46(6) ?
C51 As2 Ag 116.31(6) ?
C41 As2 Ag 120.84(6) ?
C71 As3 C91 101.81(8) ?
C71 As3 C81 101.10(8) ?
C91 As3 C81 99.42(8) ?
C71 As3 Ag 119.95(6) ?
C91 As3 Ag 118.52(6) ?
C81 As3 Ag 112.80(5) ?
O3 S O2 114.59(10) ?
O3 S O1 112.66(9) ?
O2 S O1 112.10(9) ?
O3 S C1 105.75(9) ?
O2 S C1 105.79(9) ?
O1 S C1 105.00(9) ?
S O1 Ag 118.95(8) ?
C2 C1 C6 119.88(18) ?
C2 C1 S 120.87(16) ?
C6 C1 S 119.24(16) ?
C1 C2 C3 119.9(2) ?
C1 C2 H2 120.1 ?
C3 C2 H2 120.1 ?
C4 C3 C2 121.1(2) ?
C4 C3 H3 119.5 ?
C2 C3 H3 119.5 ?
C3 C4 C5 118.6(2) ?
C3 C4 C7 119.9(2) ?
C5 C4 C7 121.5(2) ?
C4 C5 C6 121.1(2) ?
C4 C5 H5 119.5 ?
C6 C5 H5 119.5 ?
C1 C6 C5 119.4(2) ?
C1 C6 H6 120.3 ?
C5 C6 H6 120.3 ?
C4 C7 H7A 109.5 ?
C4 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C4 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
C16 C11 C12 119.27(18) ?
C16 C11 As1 118.90(14) ?
C12 C11 As1 121.83(15) ?
C13 C12 C11 120.43(19) ?
C13 C12 H12 119.8 ?
C11 C12 H12 119.8 ?
C14 C13 C12 119.95(19) ?
C14 C13 H13 120 ?
C12 C13 H13 120 ?
C13 C14 C15 120.05(19) ?
C13 C14 H14 120 ?
C15 C14 H14 120 ?
C14 C15 C16 120.3(2) ?
C14 C15 H15 119.8 ?
C16 C15 H15 119.8 ?
C11 C16 C15 119.92(19) ?
C11 C16 H16 120 ?
C15 C16 H16 120 ?
C22 C21 C26 118.90(19) ?
C22 C21 As1 119.26(15) ?
C26 C21 As1 121.80(14) ?
C21 C22 C23 120.31(19) ?
C21 C22 H22 119.8 ?
C23 C22 H22 119.8 ?
C24 C23 C22 120.51(19) ?
C24 C23 H23 119.7 ?
C22 C23 H23 119.7 ?
C25 C24 C23 119.0(2) ?
C25 C24 H24 120.5 ?
C23 C24 H24 120.5 ?
C24 C25 C26 120.7(2) ?
C24 C25 H25 119.6 ?
C26 C25 H25 119.6 ?
C25 C26 C21 120.57(18) ?
C25 C26 H26 119.7 ?
C21 C26 H26 119.7 ?
C36 C31 C32 119.36(19) ?
C36 C31 As1 117.68(15) ?
C32 C31 As1 122.91(16) ?
C33 C32 C31 119.7(2) ?
C33 C32 H32 120.2 ?
C31 C32 H32 120.2 ?
C34 C33 C32 120.4(2) ?
C34 C33 H33 119.8 ?
C32 C33 H33 119.8 ?
C33 C34 C35 120.1(2) ?
C33 C34 H34 120 ?
C35 C34 H34 120 ?
C36 C35 C34 119.6(2) ?
C36 C35 H35 120.2 ?
C34 C35 H35 120.2 ?
C35 C36 C31 120.8(2) ?
C35 C36 H36 119.6 ?
C31 C36 H36 119.6 ?
C46 C41 C42 119.66(18) ?
C46 C41 As2 122.17(14) ?
C42 C41 As2 118.15(15) ?
C43 C42 C41 120.0(2) ?
C43 C42 H42 120 ?
C41 C42 H42 120 ?
C44 C43 C42 120.34(19) ?
C44 C43 H43 119.8 ?
C42 C43 H43 119.8 ?
C43 C44 C45 119.81(19) ?
C43 C44 H44 120.1 ?
C45 C44 H44 120.1 ?
C44 C45 C46 120.2(2) ?
C44 C45 H45 119.9 ?
C46 C45 H45 119.9 ?
C41 C46 C45 119.93(19) ?
C41 C46 H46 120 ?
C45 C46 H46 120 ?
C56 C51 C52 119.78(19) ?
C56 C51 As2 123.09(16) ?
C52 C51 As2 117.10(15) ?
C53 C52 C51 120.1(2) ?
C53 C52 H52 120 ?
C51 C52 H52 120 ?
C54 C53 C52 120.4(2) ?
C54 C53 H53 119.8 ?
C52 C53 H53 119.8 ?
C55 C54 C53 119.7(2) ?
C55 C54 H54 120.1 ?
C53 C54 H54 120.1 ?
C54 C55 C56 120.5(2) ?
C54 C55 H55 119.8 ?
C56 C55 H55 119.8 ?
C51 C56 C55 119.6(2) ?
C51 C56 H56 120.2 ?
C55 C56 H56 120.2 ?
C66 C61 C62 119.23(19) ?
C66 C61 As2 122.81(15) ?
C62 C61 As2 117.90(15) ?
C63 C62 C61 120.6(2) ?
C63 C62 H62 119.7 ?
C61 C62 H62 119.7 ?
C64 C63 C62 120.1(2) ?
C64 C63 H63 119.9 ?
C62 C63 H63 119.9 ?
C63 C64 C65 119.4(2) ?
C63 C64 H64 120.3 ?
C65 C64 H64 120.3 ?
C66 C65 C64 120.7(2) ?
C66 C65 H65 119.6 ?
C64 C65 H65 119.6 ?
C65 C66 C61 119.8(2) ?
C65 C66 H66 120.1 ?
C61 C66 H66 120.1 ?
C76 C71 C72 119.35(19) ?
C76 C71 As3 118.29(15) ?
C72 C71 As3 122.29(16) ?
C73 C72 C71 120.4(2) ?
C73 C72 H72 119.8 ?
C71 C72 H72 119.8 ?
C74 C73 C72 119.8(2) ?
C74 C73 H73 120.1 ?
C72 C73 H73 120.1 ?
C73 C74 C75 119.8(2) ?
C73 C74 H74 120.1 ?
C75 C74 H74 120.1 ?
C76 C75 C74 120.7(2) ?
C76 C75 H75 119.7 ?
C74 C75 H75 119.7 ?
C75 C76 C71 119.8(2) ?
C75 C76 H76 120.1 ?
C71 C76 H76 120.1 ?
C82 C81 C86 118.75(19) ?
C82 C81 As3 118.54(15) ?
C86 C81 As3 122.69(15) ?
C83 C82 C81 120.9(2) ?
C83 C82 H82 119.6 ?
C81 C82 H82 119.6 ?
C82 C83 C84 120.4(2) ?
C82 C83 H83 119.8 ?
C84 C83 H83 119.8 ?
C83 C84 C85 119.3(2) ?
C83 C84 H84 120.4 ?
C85 C84 H84 120.4 ?
C86 C85 C84 120.4(2) ?
C86 C85 H85 119.8 ?
C84 C85 H85 119.8 ?
C85 C86 C81 120.3(2) ?
C85 C86 H86 119.8 ?
C81 C86 H86 119.8 ?
C92 C91 C96 119.62(18) ?
C92 C91 As3 117.47(14) ?
C96 C91 As3 122.88(16) ?
C91 C92 C93 120.30(19) ?
C91 C92 H92 119.9 ?
C93 C92 H92 119.9 ?
C94 C93 C92 119.8(2) ?
C94 C93 H93 120.1 ?
C92 C93 H93 120.1 ?
C93 C94 C95 120.24(19) ?
C93 C94 H94 119.9 ?
C95 C94 H94 119.9 ?
C94 C95 C96 120.18(19) ?
C94 C95 H95 119.9 ?
C96 C95 H95 119.9 ?
C95 C96 C91 119.8(2) ?
C95 C96 H96 120.1 ?
C91 C96 H96 120.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ag O1 2.4070(14) y
Ag As1 2.5765(3) y
Ag As3 2.6025(3) y
Ag As2 2.6071(3) y
As1 C11 1.9360(18) ?
As1 C21 1.9400(19) ?
As1 C31 1.9474(19) ?
As2 C61 1.940(2) ?
As2 C51 1.9437(19) ?
As2 C41 1.9447(19) ?
As3 C71 1.937(2) ?
As3 C91 1.9450(19) ?
As3 C81 1.949(2) ?
S O3 1.4487(15) y
S O2 1.4506(16) y
S O1 1.4698(15) y
S C1 1.7777(18) ?
C1 C2 1.381(3) ?
C1 C6 1.385(3) ?
C2 C3 1.385(3) ?
C2 H2 0.95 ?
C3 C4 1.377(3) ?
C3 H3 0.95 ?
C4 C5 1.385(4) ?
C4 C7 1.515(3) ?
C5 C6 1.388(3) ?
C5 H5 0.95 ?
C6 H6 0.95 ?
C7 H7A 0.98 ?
C7 H7B 0.98 ?
C7 H7C 0.98 ?
C11 C16 1.387(3) ?
C11 C12 1.390(3) ?
C12 C13 1.388(3) ?
C12 H12 0.95 ?
C13 C14 1.375(3) ?
C13 H13 0.95 ?
C14 C15 1.380(3) ?
C14 H14 0.95 ?
C15 C16 1.390(3) ?
C15 H15 0.95 ?
C16 H16 0.95 ?
C21 C22 1.384(3) ?
C21 C26 1.385(3) ?
C22 C23 1.387(3) ?
C22 H22 0.95 ?
C23 C24 1.383(3) ?
C23 H23 0.95 ?
C24 C25 1.379(3) ?
C24 H24 0.95 ?
C25 C26 1.379(3) ?
C25 H25 0.95 ?
C26 H26 0.95 ?
C31 C36 1.389(3) ?
C31 C32 1.396(3) ?
C32 C33 1.391(3) ?
C32 H32 0.95 ?
C33 C34 1.384(3) ?
C33 H33 0.95 ?
C34 C35 1.387(3) ?
C34 H34 0.95 ?
C35 C36 1.385(3) ?
C35 H35 0.95 ?
C36 H36 0.95 ?
C41 C46 1.386(3) ?
C41 C42 1.390(3) ?
C42 C43 1.388(3) ?
C42 H42 0.95 ?
C43 C44 1.378(3) ?
C43 H43 0.95 ?
C44 C45 1.386(3) ?
C44 H44 0.95 ?
C45 C46 1.391(3) ?
C45 H45 0.95 ?
C46 H46 0.95 ?
C51 C56 1.388(3) ?
C51 C52 1.391(3) ?
C52 C53 1.385(3) ?
C52 H52 0.95 ?
C53 C54 1.382(3) ?
C53 H53 0.95 ?
C54 C55 1.381(3) ?
C54 H54 0.95 ?
C55 C56 1.394(3) ?
C55 H55 0.95 ?
C56 H56 0.95 ?
C61 C66 1.387(3) ?
C61 C62 1.393(3) ?
C62 C63 1.383(3) ?
C62 H62 0.95 ?
C63 C64 1.381(3) ?
C63 H63 0.95 ?
C64 C65 1.388(3) ?
C64 H64 0.95 ?
C65 C66 1.386(3) ?
C65 H65 0.95 ?
C66 H66 0.95 ?
C71 C76 1.385(3) ?
C71 C72 1.393(3) ?
C72 C73 1.388(3) ?
C72 H72 0.95 ?
C73 C74 1.377(3) ?
C73 H73 0.95 ?
C74 C75 1.385(3) ?
C74 H74 0.95 ?
C75 C76 1.382(3) ?
C75 H75 0.95 ?
C76 H76 0.95 ?
C81 C82 1.391(3) ?
C81 C86 1.392(3) ?
C82 C83 1.378(3) ?
C82 H82 0.95 ?
C83 C84 1.384(3) ?
C83 H83 0.95 ?
C84 C85 1.391(3) ?
C84 H84 0.95 ?
C85 C86 1.387(3) ?
C85 H85 0.95 ?
C86 H86 0.95 ?
C91 C92 1.389(3) ?
C91 C96 1.392(3) ?
C92 C93 1.391(3) ?
C92 H92 0.95 ?
C93 C94 1.382(3) ?
C93 H93 0.95 ?
C94 C95 1.384(3) ?
C94 H94 0.95 ?
C95 C96 1.390(3) ?
C95 H95 0.95 ?
C96 H96 0.95 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C24 H24 O2 2_666 0.95 2.43 3.302(3) 153.4
C43 H43 O3 2_665 0.95 2.51 3.330(2) 145
C64 H64 O3 1_455 0.95 2.56 3.318(3) 137.1
C76 H76 O2 . 0.95 2.56 3.488(3) 164.5
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
O1 Ag As1 C11 -51.09(7)
As3 Ag As1 C11 179.94(6)
As2 Ag As1 C11 46.86(7)
O1 Ag As1 C21 72.82(7)
As3 Ag As1 C21 -56.15(7)
As2 Ag As1 C21 170.77(7)
O1 Ag As1 C31 -165.18(7)
As3 Ag As1 C31 65.85(6)
As2 Ag As1 C31 -67.23(6)
O1 Ag As2 C61 -178.50(7)
As1 Ag As2 C61 73.85(6)
As3 Ag As2 C61 -59.36(6)
O1 Ag As2 C51 -59.74(7)
As1 Ag As2 C51 -167.39(7)
As3 Ag As2 C51 59.40(7)
O1 Ag As2 C41 61.64(8)
As1 Ag As2 C41 -46.01(7)
As3 Ag As2 C41 -179.22(7)
O1 Ag As3 C71 -67.23(8)
As1 Ag As3 C71 56.06(7)
As2 Ag As3 C71 -169.79(7)
O1 Ag As3 C91 58.36(8)
As1 Ag As3 C91 -178.35(7)
As2 Ag As3 C91 -44.20(7)
O1 Ag As3 C81 173.87(7)
As1 Ag As3 C81 -62.85(7)
As2 Ag As3 C81 71.31(7)
O3 S O1 Ag 163.03(8)
O2 S O1 Ag 32.01(11)
C1 S O1 Ag -82.37(10)
As1 Ag O1 S -71.84(8)
As3 Ag O1 S 55.35(9)
As2 Ag O1 S 171.57(8)
O3 S C1 C2 116.39(18)
O2 S C1 C2 -121.67(18)
O1 S C1 C2 -2.95(19)
O3 S C1 C6 -64.6(2)
O2 S C1 C6 57.3(2)
O1 S C1 C6 176.03(18)
C6 C1 C2 C3 -1.0(3)
S C1 C2 C3 178.01(17)
C1 C2 C3 C4 -0.2(3)
C2 C3 C4 C5 1.2(4)
C2 C3 C4 C7 -179.5(2)
C3 C4 C5 C6 -1.1(4)
C7 C4 C5 C6 179.6(3)
C2 C1 C6 C5 1.0(4)
S C1 C6 C5 -178.0(2)
C4 C5 C6 C1 0.0(4)
C21 As1 C11 C16 -96.85(17)
C31 As1 C11 C16 157.98(17)
Ag As1 C11 C16 36.65(18)
C21 As1 C11 C12 82.71(17)
C31 As1 C11 C12 -22.46(18)
Ag As1 C11 C12 -143.78(15)
C16 C11 C12 C13 -1.8(3)
As1 C11 C12 C13 178.69(16)
C11 C12 C13 C14 0.8(3)
C12 C13 C14 C15 0.9(3)
C13 C14 C15 C16 -1.6(3)
C12 C11 C16 C15 1.1(3)
As1 C11 C16 C15 -179.37(16)
C14 C15 C16 C11 0.6(3)
C11 As1 C21 C22 -179.41(17)
C31 As1 C21 C22 -77.37(17)
Ag As1 C21 C22 49.10(18)
C11 As1 C21 C26 2.80(18)
C31 As1 C21 C26 104.84(17)
Ag As1 C21 C26 -128.69(15)
C26 C21 C22 C23 -1.0(3)
As1 C21 C22 C23 -178.82(18)
C21 C22 C23 C24 0.8(4)
C22 C23 C24 C25 -0.1(4)
C23 C24 C25 C26 -0.5(3)
C24 C25 C26 C21 0.3(3)
C22 C21 C26 C25 0.4(3)
As1 C21 C26 C25 178.19(17)
C11 As1 C31 C36 -85.13(15)
C21 As1 C31 C36 171.49(14)
Ag As1 C31 C36 39.83(15)
C11 As1 C31 C32 92.35(16)
C21 As1 C31 C32 -11.03(17)
Ag As1 C31 C32 -142.69(14)
C36 C31 C32 C33 2.0(3)
As1 C31 C32 C33 -175.47(15)
C31 C32 C33 C34 -0.4(3)
C32 C33 C34 C35 -1.4(3)
C33 C34 C35 C36 1.5(3)
C34 C35 C36 C31 0.2(3)
C32 C31 C36 C35 -1.9(3)
As1 C31 C36 C35 175.69(15)
C61 As2 C41 C46 101.76(19)
C51 As2 C41 C46 -4.1(2)
Ag As2 C41 C46 -133.11(16)
C61 As2 C41 C42 -79.95(17)
C51 As2 C41 C42 174.18(17)
Ag As2 C41 C42 45.18(19)
C46 C41 C42 C43 1.5(3)
As2 C41 C42 C43 -176.85(17)
C41 C42 C43 C44 -0.9(3)
C42 C43 C44 C45 -0.4(4)
C43 C44 C45 C46 1.2(4)
C42 C41 C46 C45 -0.8(3)
As2 C41 C46 C45 177.50(17)
C44 C45 C46 C41 -0.6(4)
C61 As2 C51 C56 -6.9(2)
C41 As2 C51 C56 97.51(19)
Ag As2 C51 C56 -130.59(17)
C61 As2 C51 C52 174.73(15)
C41 As2 C51 C52 -80.83(16)
Ag As2 C51 C52 51.07(17)
C56 C51 C52 C53 -0.5(3)
As2 C51 C52 C53 177.91(16)
C51 C52 C53 C54 0.6(3)
C52 C53 C54 C55 -0.3(4)
C53 C54 C55 C56 0.0(4)
C52 C51 C56 C55 0.1(3)
As2 C51 C56 C55 -178.16(19)
C54 C55 C56 C51 0.1(4)
C51 As2 C61 C66 84.65(17)
C41 As2 C61 C66 -18.64(18)
Ag As2 C61 C66 -149.19(15)
C51 As2 C61 C62 -98.11(16)
C41 As2 C61 C62 158.60(15)
Ag As2 C61 C62 28.05(16)
C66 C61 C62 C63 -1.5(3)
As2 C61 C62 C63 -178.82(15)
C61 C62 C63 C64 0.3(3)
C62 C63 C64 C65 1.3(3)
C63 C64 C65 C66 -1.8(3)
C64 C65 C66 C61 0.6(3)
C62 C61 C66 C65 1.0(3)
As2 C61 C66 C65 178.23(16)
C91 As3 C71 C76 -103.77(17)
C81 As3 C71 C76 154.02(16)
Ag As3 C71 C76 29.34(18)
C91 As3 C71 C72 73.33(17)
C81 As3 C71 C72 -28.88(17)
Ag As3 C71 C72 -153.55(14)
C76 C71 C72 C73 1.2(3)
As3 C71 C72 C73 -175.91(15)
C71 C72 C73 C74 0.8(3)
C72 C73 C74 C75 -1.5(3)
C73 C74 C75 C76 0.2(4)
C74 C75 C76 C71 1.8(4)
C72 C71 C76 C75 -2.5(3)
As3 C71 C76 C75 174.70(19)
C71 As3 C81 C82 -89.23(16)
C91 As3 C81 C82 166.65(16)
Ag As3 C81 C82 40.15(17)
C71 As3 C81 C86 92.82(18)
C91 As3 C81 C86 -11.30(19)
Ag As3 C81 C86 -137.80(16)
C86 C81 C82 C83 0.3(3)
As3 C81 C82 C83 -177.71(16)
C81 C82 C83 C84 -0.4(3)
C82 C83 C84 C85 0.1(3)
C83 C84 C85 C86 0.2(4)
C84 C85 C86 C81 -0.3(4)
C82 C81 C86 C85 0.0(3)
As3 C81 C86 C85 177.99(19)
C71 As3 C91 C92 171.16(16)
C81 As3 C91 C92 -85.30(17)
Ag As3 C91 C92 37.21(18)
C71 As3 C91 C96 -10.75(19)
C81 As3 C91 C96 92.79(18)
Ag As3 C91 C96 -144.71(15)
C96 C91 C92 C93 -2.0(3)
As3 C91 C92 C93 176.20(16)
C91 C92 C93 C94 0.1(3)
C92 C93 C94 C95 1.6(3)
C93 C94 C95 C96 -1.6(3)
C94 C95 C96 C91 -0.3(3)
C92 C91 C96 C95 2.0(3)
As3 C91 C96 C95 -176.02(16)
