#------------------------------------------------------------------------------
#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/04/4300467.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_4300467
loop_
_publ_author_name
'Brisse, François'
'Mohamed Osman, Awaleh'
'Antonnella, Badia'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051357c
_journal_year                    2006
_chemical_formula_moiety         'C35 H35 Ag4 Cl4 O16 S5, 2 (C3 H6 O)'
_chemical_formula_sum            'C41 H47 Ag4 Cl4 O18 S5'
_chemical_formula_weight         1561.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.8510(10)
_cell_angle_beta                 101.9930(10)
_cell_angle_gamma                101.4490(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2480(2)
_cell_length_b                   14.2262(2)
_cell_length_c                   14.7858(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2659.54(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.950
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (82 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300467
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.01769(3) 0.49930(2) 0.24643(2) 0.01706(9) Uani 1 1 d . . .
Ag2 Ag 0.13590(3) 0.41481(2) 0.00418(2) 0.01646(9) Uani 1 1 d . . .
Ag3 Ag 0.04289(3) 0.35087(2) 0.51107(2) 0.01638(9) Uani 1 1 d . . .
Ag4 Ag 0.32172(3) 0.08498(3) 0.17805(3) 0.02196(10) Uani 1 1 d . . .
Cl1 Cl 0.19168(9) 0.18570(8) 0.54117(8) 0.0188(2) Uani 1 1 d . . .
Cl2 Cl 0.23485(9) 0.20756(9) -0.00534(9) 0.0251(3) Uani 1 1 d . . .
Cl3 Cl 0.87646(8) 0.33715(7) 0.94865(8) 0.0146(2) Uani 1 1 d . . .
Cl4 Cl 0.20871(9) 0.56689(8) 0.53752(8) 0.0174(2) Uani 1 1 d . . .
S1 S -0.16226(8) 0.52769(8) 0.14750(8) 0.0129(2) Uani 1 1 d . . .
S2 S 0.00861(8) 0.66075(7) 0.33519(8) 0.0131(2) Uani 1 1 d . . .
S3 S 0.16064(8) 0.43262(7) 0.17737(8) 0.0131(2) Uani 1 1 d . . .
S4 S 0.01051(8) 0.34306(7) 0.33836(8) 0.0127(2) Uani 1 1 d . . .
S5 S 0.37476(9) -0.03093(8) 0.07882(8) 0.0159(2) Uani 1 1 d . . .
O1 O 0.2151(3) 0.2898(3) 0.5639(3) 0.0321(9) Uani 1 1 d . . .
O2 O 0.0929(3) 0.1587(3) 0.4736(3) 0.0314(9) Uani 1 1 d . . .
O3 O 0.2757(3) 0.1603(3) 0.5037(3) 0.0285(9) Uani 1 1 d . . .
O4 O 0.1835(3) 0.1381(3) 0.6235(3) 0.0302(9) Uani 1 1 d . . .
O5 O 0.1346(3) 0.2360(3) -0.0208(3) 0.0399(11) Uani 1 1 d . . .
O6 O 0.2841(3) 0.2241(2) 0.0930(3) 0.0249(8) Uani 1 1 d . . .
O7 O 0.3010(4) 0.2659(5) -0.0544(4) 0.085(2) Uani 1 1 d . . .
O8 O 0.2173(4) 0.1074(3) -0.0357(3) 0.0591(16) Uani 1 1 d . . .
O9 O 0.4448(3) 0.1374(3) 0.3193(3) 0.0330(9) Uani 1 1 d . . .
O10 O 0.1674(3) 0.0826(2) 0.2269(3) 0.0259(8) Uani 1 1 d . . .
O11 O 0.9482(3) 0.3445(3) 0.8865(2) 0.0246(8) Uani 1 1 d . . .
O12 O 0.7890(3) 0.3793(2) 0.9099(3) 0.0240(8) Uani 1 1 d . . .
O13 O 0.8399(3) 0.2393(2) 0.9636(3) 0.0234(8) Uani 1 1 d . . .
O14 O 0.9343(3) 0.3914(3) 1.0362(2) 0.0263(8) Uani 1 1 d . . .
O15 O 0.1495(3) 0.5361(3) 0.4430(3) 0.0290(9) Uani 1 1 d . . .
O16 O 0.3156(3) 0.5624(3) 0.5458(3) 0.0392(10) Uani 1 1 d . . .
O17 O 0.1615(3) 0.5049(3) 0.5982(3) 0.0384(10) Uani 1 1 d . . .
O18 O 0.2006(3) 0.6639(3) 0.5603(3) 0.0342(9) Uani 1 1 d . . .
C1 C 0.4176(5) 0.2892(4) 0.3706(4) 0.0341(14) Uani 1 1 d . . .
H1A H 0.4745 0.3467 0.3783 0.051 Uiso 1 1 calc R . .
H1B H 0.3760 0.2947 0.4175 0.051 Uiso 1 1 calc R . .
H1C H 0.3719 0.2835 0.3085 0.051 Uiso 1 1 calc R . .
C2 C 0.4641(4) 0.2018(4) 0.3823(4) 0.0223(11) Uani 1 1 d . . .
C3 C 0.5356(5) 0.1957(4) 0.4721(4) 0.0349(14) Uani 1 1 d . . .
H3A H 0.5561 0.1332 0.4716 0.052 Uiso 1 1 calc R . .
H3B H 0.4991 0.2022 0.5226 0.052 Uiso 1 1 calc R . .
H3C H 0.5988 0.2475 0.4815 0.052 Uiso 1 1 calc R . .
C4 C -0.0027(5) 0.0088(4) 0.2449(5) 0.0374(15) Uani 1 1 d . . .
H4A H 0.0151 0.0548 0.3003 0.056 Uiso 1 1 calc R . .
H4B H -0.0243 -0.0566 0.2622 0.056 Uiso 1 1 calc R . .
H4C H -0.0607 0.0244 0.1994 0.056 Uiso 1 1 calc R . .
C5 C 0.0922(4) 0.0146(4) 0.2032(4) 0.0242(11) Uani 1 1 d . . .
C6 C 0.0900(5) -0.0650(5) 0.1334(5) 0.0442(17) Uani 1 1 d . . .
H6A H 0.1369 -0.0416 0.0924 0.066 Uiso 1 1 calc R . .
H6B H 0.0177 -0.0877 0.0965 0.066 Uiso 1 1 calc R . .
H6C H 0.1137 -0.1181 0.1652 0.066 Uiso 1 1 calc R . .
C11 C -0.2785(4) 0.4360(3) 0.1352(3) 0.0169(10) Uani 1 1 d . . .
C12 C -0.2860(4) 0.3732(3) 0.2038(4) 0.0227(11) Uani 1 1 d . . .
H12 H -0.2295 0.3794 0.2566 0.027 Uiso 1 1 calc R . .
C13 C -0.3757(4) 0.3020(4) 0.1948(5) 0.0326(14) Uani 1 1 d . . .
H13 H -0.3812 0.2590 0.2415 0.039 Uiso 1 1 calc R . .
C14 C -0.4573(5) 0.2934(4) 0.1180(5) 0.0380(16) Uani 1 1 d . . .
H14 H -0.5191 0.2443 0.1122 0.046 Uiso 1 1 calc R . .
C15 C -0.4504(4) 0.3547(5) 0.0496(4) 0.0383(16) Uani 1 1 d . . .
H15 H -0.5071 0.3479 -0.0032 0.046 Uiso 1 1 calc R . .
C16 C -0.3597(4) 0.4272(4) 0.0578(4) 0.0270(12) Uani 1 1 d . . .
H16 H -0.3541 0.4698 0.0107 0.032 Uiso 1 1 calc R . .
C17 C -0.1908(3) 0.6223(3) 0.2211(3) 0.0159(9) Uani 1 1 d . . .
H17A H -0.2496 0.6482 0.1858 0.019 Uiso 1 1 calc R . .
H17B H -0.2130 0.5946 0.2759 0.019 Uiso 1 1 calc R . .
C18 C -0.0940(3) 0.7029(3) 0.2531(3) 0.0149(9) Uani 1 1 d . . .
H18A H -0.1134 0.7581 0.2836 0.018 Uiso 1 1 calc R . .
H18B H -0.0663 0.7249 0.1987 0.018 Uiso 1 1 calc R . .
C21 C 0.1181(4) 0.7605(3) 0.3474(3) 0.0164(9) Uani 1 1 d . . .
C22 C 0.1147(4) 0.8480(3) 0.3931(3) 0.0212(10) Uani 1 1 d . . .
H22 H 0.0553 0.8542 0.4177 0.025 Uiso 1 1 calc R . .
C23 C 0.1988(4) 0.9251(4) 0.4021(4) 0.0278(12) Uani 1 1 d . . .
H23 H 0.1975 0.9849 0.4328 0.033 Uiso 1 1 calc R . .
C24 C 0.2855(4) 0.9151(4) 0.3663(4) 0.0280(12) Uani 1 1 d . . .
H24 H 0.3429 0.9686 0.3717 0.034 Uiso 1 1 calc R . .
C25 C 0.2886(4) 0.8273(4) 0.3225(4) 0.0256(11) Uani 1 1 d . . .
H25 H 0.3491 0.8206 0.2998 0.031 Uiso 1 1 calc R . .
C26 C 0.2046(4) 0.7497(3) 0.3117(3) 0.0183(10) Uani 1 1 d . . .
H26 H 0.2059 0.6902 0.2804 0.022 Uiso 1 1 calc R . .
C31 C 0.2972(3) 0.4764(3) 0.2321(3) 0.0139(9) Uani 1 1 d . . .
C32 C 0.3752(3) 0.4581(3) 0.1868(3) 0.0156(9) Uani 1 1 d . . .
H32 H 0.3562 0.4239 0.1268 0.019 Uiso 1 1 calc R . .
C33 C 0.4796(4) 0.4902(3) 0.2304(4) 0.0205(10) Uani 1 1 d . . .
H33 H 0.5328 0.4786 0.1997 0.025 Uiso 1 1 calc R . .
C34 C 0.5088(4) 0.5392(3) 0.3184(4) 0.0223(11) Uani 1 1 d . . .
H34 H 0.5814 0.5607 0.3478 0.027 Uiso 1 1 calc R . .
C35 C 0.4307(4) 0.5566(3) 0.3633(4) 0.0223(11) Uani 1 1 d . . .
H35 H 0.4501 0.5897 0.4238 0.027 Uiso 1 1 calc R . .
C36 C 0.3244(4) 0.5258(3) 0.3199(4) 0.0196(10) Uani 1 1 d . . .
H36 H 0.2712 0.5384 0.3502 0.024 Uiso 1 1 calc R . .
C37 C 0.1370(4) 0.3116(3) 0.2147(3) 0.0152(9) Uani 1 1 d . . .
H37A H 0.0707 0.2734 0.1746 0.018 Uiso 1 1 calc R . .
H37B H 0.1952 0.2808 0.2054 0.018 Uiso 1 1 calc R . .
C38 C 0.1285(3) 0.3078(3) 0.3149(3) 0.0149(9) Uani 1 1 d . . .
H38A H 0.1917 0.3508 0.3549 0.018 Uiso 1 1 calc R . .
H38B H 0.1283 0.2413 0.3320 0.018 Uiso 1 1 calc R . .
C41 C -0.0901(3) 0.2398(3) 0.2873(3) 0.0142(9) Uani 1 1 d . . .
C42 C -0.1300(4) 0.1738(3) 0.3436(3) 0.0176(10) Uani 1 1 d . . .
H42 H -0.1051 0.1840 0.4092 0.021 Uiso 1 1 calc R . .
C43 C -0.2062(4) 0.0931(3) 0.3042(4) 0.0212(10) Uani 1 1 d . . .
H43 H -0.2335 0.0476 0.3427 0.025 Uiso 1 1 calc R . .
C44 C -0.2427(4) 0.0784(4) 0.2087(4) 0.0235(11) Uani 1 1 d . . .
H44 H -0.2944 0.0224 0.1816 0.028 Uiso 1 1 calc R . .
C45 C -0.2037(4) 0.1457(4) 0.1525(4) 0.0210(10) Uani 1 1 d . . .
H45 H -0.2288 0.1357 0.0870 0.025 Uiso 1 1 calc R . .
C46 C -0.1283(4) 0.2272(3) 0.1920(3) 0.0188(10) Uani 1 1 d . . .
H46 H -0.1029 0.2742 0.1540 0.023 Uiso 1 1 calc R . .
C51 C 0.4454(3) -0.1009(3) 0.1553(3) 0.0142(9) Uani 1 1 d . . .
C52 C 0.4262(4) -0.1992(3) 0.1317(4) 0.0203(10) Uani 1 1 d . . .
H52 H 0.3779 -0.2278 0.0757 0.024 Uiso 1 1 calc R . .
C53 C 0.4787(4) -0.2555(4) 0.1913(4) 0.0262(12) Uani 1 1 d . . .
H53 H 0.4653 -0.3231 0.1762 0.031 Uiso 1 1 calc R . .
C54 C 0.5506(4) -0.2138(4) 0.2726(4) 0.0222(11) Uani 1 1 d . . .
H54 H 0.5875 -0.2525 0.3120 0.027 Uiso 1 1 calc R . .
C55 C 0.5682(4) -0.1150(3) 0.2957(4) 0.0197(10) Uani 1 1 d . . .
H55 H 0.6168 -0.0863 0.3514 0.024 Uiso 1 1 calc R . .
C56 C 0.5153(4) -0.0583(3) 0.2380(3) 0.0175(10) Uani 1 1 d . . .
H56 H 0.5265 0.0090 0.2544 0.021 Uiso 1 1 calc R . .
C57 C 0.4798(4) 0.0351(3) 0.0294(3) 0.0163(10) Uani 1 1 d . . .
H57A H 0.4526 0.0829 -0.0099 0.020 Uiso 1 1 calc R . .
H57B H 0.5385 0.0701 0.0799 0.020 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 S2 . . 2.6245(11) y
Ag1 S3 . . 2.6362(11) y
Ag1 S1 . . 2.6416(11) y
Ag1 S4 . . 2.6583(11) y
Ag2 S1 . 2_565 2.4931(11) y
Ag2 S3 . . 2.5066(11) y
Ag2 O5 . . 2.549(4) y
Ag3 S4 . . 2.4931(11) y
Ag3 S2 . 2_566 2.5094(11) y
Ag3 O17 . . 2.538(4) y
Ag3 O1 . . 2.586(4) y
Ag4 O10 . . 2.301(3) y
Ag4 O9 . . 2.350(4) y
Ag4 S5 . . 2.4521(11) y
Ag4 O6 . . 2.476(4) y
Cl1 O4 . . 1.435(4) y
Cl1 O3 . . 1.439(3) y
Cl1 O2 . . 1.441(4) y
Cl1 O1 . . 1.459(4) y
Cl2 O7 . . 1.421(5) y
Cl2 O8 . . 1.430(4) y
Cl2 O5 . . 1.440(4) y
Cl2 O6 . . 1.451(4) y
Cl3 O13 . . 1.425(3) y
Cl3 O12 . . 1.437(3) y
Cl3 O11 . . 1.446(3) y
Cl3 O14 . . 1.453(4) y
Cl4 O16 . . 1.411(4) y
Cl4 O18 . . 1.434(4) y
Cl4 O17 . . 1.438(4) y
Cl4 O15 . . 1.451(4) y
S1 C11 . . 1.780(5) y
S1 C17 . . 1.835(4) y
S1 Ag2 . 2_565 2.4931(11) y
S2 C21 . . 1.788(5) y
S2 C18 . . 1.842(5) y
S2 Ag3 . 2_566 2.5094(11) y
S3 C31 . . 1.791(5) y
S3 C37 . . 1.821(4) y
S4 C41 . . 1.788(5) y
S4 C38 . . 1.826(4) y
S5 C51 . . 1.785(5) y
S5 C57 . . 1.823(5) y
O9 C2 . . 1.224(6) y
O10 C5 . . 1.220(6) y
C1 C2 . . 1.494(6) y
C1 H1a . . 0.98 ?
C1 H1b . . 0.98 ?
C1 H1c . . 0.98 ?
C2 C3 . . 1.480(7) y
C3 H3a . . 0.98 ?
C3 H3b . . 0.98 ?
C3 H3c . . 0.98 ?
C4 C5 . . 1.501(7) y
C4 H4a . . 0.98 ?
C4 H4b . . 0.98 ?
C4 H4c . . 0.98 ?
C5 C6 . . 1.485(7) y
C6 H6a . . 0.98 ?
C6 H6b . . 0.98 ?
C6 H6c . . 0.98 ?
C11 C16 . . 1.380(7) y
C11 C12 . . 1.391(7) y
C12 C13 . . 1.378(7) y
C12 H12 . . 0.95 ?
C13 C14 . . 1.377(9) y
C13 H13 . . 0.95 ?
C14 C15 . . 1.374(9) y
C14 H14 . . 0.95 ?
C15 C16 . . 1.399(8) y
C15 H15 . . 0.95 ?
C16 H16 . . 0.95 ?
C17 C18 . . 1.514(6) y
C17 H17a . . 0.99 ?
C17 H17b . . 0.99 ?
C18 H18a . . 0.99 ?
C18 H18b . . 0.99 ?
C21 C26 . . 1.389(6) y
C21 C22 . . 1.400(6) y
C22 C23 . . 1.378(7) y
C22 H22 . . 0.95 ?
C23 C24 . . 1.388(8) y
C23 H23 . . 0.95 ?
C24 C25 . . 1.391(8) y
C24 H24 . . 0.95 ?
C25 C26 . . 1.379(7) y
C25 H25 . . 0.95 ?
C26 H26 . . 0.95 ?
C31 C36 . . 1.388(6) y
C31 C32 . . 1.401(6) y
C32 C33 . . 1.374(7) y
C32 H32 . . 0.95 ?
C33 C34 . . 1.386(7) y
C33 H33 . . 0.95 ?
C34 C35 . . 1.394(7) y
C34 H34 . . 0.95 ?
C35 C36 . . 1.392(7) y
C35 H35 . . 0.95 ?
C36 H36 . . 0.95 ?
C37 C38 . . 1.512(6) y
C37 H37a . . 0.99 ?
C37 H37b . . 0.99 ?
C38 H38a . . 0.99 ?
C38 H38b . . 0.99 ?
C41 C42 . . 1.385(6) y
C41 C46 . . 1.384(7) y
C42 C43 . . 1.379(7) y
C42 H42 . . 0.95 ?
C43 C44 . . 1.385(7) y
C43 H43 . . 0.95 ?
C44 C45 . . 1.392(7) y
C44 H44 . . 0.95 ?
C45 C46 . . 1.384(7) y
C45 H45 . . 0.95 ?
C46 H46 . . 0.95 ?
C51 C52 . . 1.383(6) y
C51 C56 . . 1.397(6) y
C52 C53 . . 1.392(7) y
C52 H52 . . 0.95 ?
C53 C54 . . 1.390(7) y
C53 H53 . . 0.95 ?
C54 C55 . . 1.392(7) y
C54 H54 . . 0.95 ?
C55 C56 . . 1.384(6) y
C55 H55 . . 0.95 ?
C56 H56 . . 0.95 ?
C57 C57 . 2_655 1.535(8) y
C57 H57a . . 0.99 ?
C57 H57b . . 0.99 ?
