#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:50:20 +0100 (lun 21 de mar de 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101024.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_4101024
loop_
_publ_author_name
'Lorenzo Barbieri'
'Claudia Graiff'
'Lisa Elviri'
'Maurizio Lanfranchi'
'Roberto Pattacini'
'Alessandro Stercoli '
'Antonio Tiripicchio'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0554110
_journal_year                    2006
_chemical_formula_sum            'C66 H68 Ag4 F6 N6 O7 P4 S6'
_chemical_formula_weight         1918.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.935(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.701(7)
_cell_length_b                   13.750(5)
_cell_length_c                   17.964(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3831(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.663
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/c'
_cod_database_code               4101024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.93694(4) 0.08939(4) 0.06503(3) 0.0709(2) Uani 1 1 d . . .
Ag2 Ag 1.12434(4) 0.11271(4) 0.01034(3) 0.0732(2) Uani 1 1 d . . .
S1 S 1.02704(12) 0.22903(13) 0.05262(10) 0.0624(6) Uani 1 1 d . . .
S2 S 0.81999(12) -0.01671(13) 0.08270(10) 0.0637(6) Uani 1 1 d . . .
S3 S 1.2941(2) 0.19882(19) 0.15232(15) 0.1041(9) Uani 1 1 d . . .
P1 P 0.88917(11) 0.22266(12) -0.09600(9) 0.0402(5) Uani 1 1 d . . .
P2 P 0.74045(11) 0.15343(12) -0.02469(9) 0.0384(5) Uani 1 1 d . . .
F1 F 1.1873(4) 0.2274(4) 0.2364(4) 0.184(3) Uani 1 1 d . . .
F2 F 1.3170(4) 0.2717(5) 0.2852(3) 0.163(3) Uani 1 1 d . . .
F3 F 1.2860(5) 0.1215(5) 0.2797(3) 0.170(3) Uani 1 1 d . . .
O1 O 1.2410(3) 0.1194(3) 0.1192(3) 0.0854(17) Uani 1 1 d . . .
O2 O 1.2762(5) 0.2888(4) 0.1219(4) 0.155(3) Uani 1 1 d . . .
O3 O 1.3895(4) 0.1684(5) 0.1738(4) 0.168(3) Uani 1 1 d . . .
O4 O 0.487(2) 0.515(2) 0.0803(11) 0.155(9) Uani 0.50 1 d PD A -1
N1 N 0.8340(3) 0.1581(3) -0.0481(2) 0.0381(13) Uani 1 1 d . . .
N2 N 1.0128(4) 0.3512(4) -0.0668(3) 0.0617(18) Uani 1 1 d . . .
N3 N 0.6506(4) 0.0171(4) 0.0253(3) 0.072(2) Uani 1 1 d . . .
C1 C 0.9833(4) 0.2793(5) -0.0369(4) 0.0472(19) Uani 1 1 d . . .
C2 C 1.0903(5) 0.4039(6) -0.0323(4) 0.088(3) Uani 1 1 d . . .
H2A H 1.1008 0.3918 0.0215 0.105 Uiso 1 1 calc R . .
H2B H 1.0818 0.4733 -0.0402 0.105 Uiso 1 1 calc R . .
C3 C 1.1651(5) 0.3714(6) -0.0663(4) 0.105(3) Uani 1 1 d . . .
H3A H 1.2157 0.4058 -0.0434 0.157 Uiso 1 1 calc R . .
H3B H 1.1548 0.3845 -0.1194 0.157 Uiso 1 1 calc R . .
H3C H 1.1735 0.3029 -0.0582 0.157 Uiso 1 1 calc R . .
C4 C 0.7286(5) 0.0392(4) 0.0258(3) 0.0454(19) Uani 1 1 d . . .
C5 C 0.6270(6) -0.0629(6) 0.0717(5) 0.143(4) Uani 1 1 d D . .
H5A H 0.5936 -0.0377 0.1086 0.171 Uiso 1 1 calc R . .
H5B H 0.6790 -0.0923 0.0988 0.171 Uiso 1 1 calc R . .
C6 C 0.5760(6) -0.1379(6) 0.0251(5) 0.131(4) Uani 1 1 d D . .
H6A H 0.5618 -0.1895 0.0570 0.196 Uiso 1 1 calc R . .
H6B H 0.6092 -0.1634 -0.0110 0.196 Uiso 1 1 calc R . .
H6C H 0.5239 -0.1092 -0.0008 0.196 Uiso 1 1 calc R . .
C7 C 0.9326(4) 0.1445(4) -0.1612(3) 0.0364(16) Uani 1 1 d . . .
C8 C 0.9046(4) 0.0482(5) -0.1705(3) 0.0568(10) Uani 1 1 d . . .
H8 H 0.8618 0.0251 -0.1446 0.068 Uiso 1 1 calc R . .
C9 C 0.9409(4) -0.0130(5) -0.2186(3) 0.0568(10) Uani 1 1 d . . .
H9 H 0.9224 -0.0772 -0.2245 0.068 Uiso 1 1 calc R . .
C10 C 1.0029(5) 0.0201(5) -0.2570(4) 0.0714(12) Uani 1 1 d . . .
H10 H 1.0270 -0.0217 -0.2886 0.086 Uiso 1 1 calc R . .
C11 C 1.0304(4) 0.1146(5) -0.2495(3) 0.0568(10) Uani 1 1 d . . .
H11 H 1.0724 0.1368 -0.2765 0.068 Uiso 1 1 calc R . .
C12 C 0.9953(4) 0.1776(5) -0.2013(3) 0.0568(10) Uani 1 1 d . . .
H12 H 1.0141 0.2417 -0.1961 0.068 Uiso 1 1 calc R . .
C13 C 0.8309(4) 0.3207(4) -0.1465(3) 0.0380(16) Uani 1 1 d . . .
C14 C 0.8150(4) 0.4065(5) -0.1081(4) 0.0638(11) Uani 1 1 d . . .
H14 H 0.8381 0.4140 -0.0576 0.077 Uiso 1 1 calc R . .
C15 C 0.7652(4) 0.4792(5) -0.1452(4) 0.0638(11) Uani 1 1 d . . .
H15 H 0.7555 0.5363 -0.1201 0.077 Uiso 1 1 calc R . .
C16 C 0.7294(4) 0.4668(5) -0.2205(4) 0.0714(12) Uani 1 1 d . . .
H16 H 0.6955 0.5155 -0.2458 0.086 Uiso 1 1 calc R . .
C17 C 0.7440(4) 0.3842(5) -0.2565(4) 0.0638(11) Uani 1 1 d . . .
H17 H 0.7182 0.3760 -0.3063 0.077 Uiso 1 1 calc R . .
C18 C 0.7963(4) 0.3113(5) -0.2217(4) 0.0638(11) Uani 1 1 d . . .
H18 H 0.8080 0.2564 -0.2486 0.077 Uiso 1 1 calc R . .
C19 C 0.6536(4) 0.1601(5) -0.1021(3) 0.0385(17) Uani 1 1 d . . .
C20 C 0.6254(4) 0.0762(5) -0.1436(4) 0.0589(10) Uani 1 1 d . . .
H20 H 0.6520 0.0167 -0.1311 0.071 Uiso 1 1 calc R . .
C21 C 0.5577(4) 0.0822(5) -0.2033(3) 0.0589(10) Uani 1 1 d . . .
H21 H 0.5369 0.0266 -0.2295 0.071 Uiso 1 1 calc R . .
C22 C 0.5222(5) 0.1708(5) -0.2229(4) 0.0714(12) Uani 1 1 d . . .
H22 H 0.4780 0.1746 -0.2637 0.086 Uiso 1 1 calc R . .
C23 C 0.5486(4) 0.2530(5) -0.1856(3) 0.0589(10) Uani 1 1 d . . .
H23 H 0.5224 0.3120 -0.2005 0.071 Uiso 1 1 calc R . .
C24 C 0.6159(4) 0.2494(5) -0.1240(4) 0.0589(10) Uani 1 1 d . . .
H24 H 0.6349 0.3060 -0.0983 0.071 Uiso 1 1 calc R . .
C25 C 0.7238(4) 0.2461(4) 0.0418(3) 0.0439(18) Uani 1 1 d . . .
C26 C 0.6434(5) 0.2551(5) 0.0646(4) 0.0713(12) Uani 1 1 d . . .
H26 H 0.5972 0.2168 0.0431 0.086 Uiso 1 1 calc R . .
C27 C 0.6333(5) 0.3239(5) 0.1214(4) 0.0713(12) Uani 1 1 d . . .
H27 H 0.5806 0.3289 0.1385 0.086 Uiso 1 1 calc R . .
C28 C 0.6998(5) 0.3829(5) 0.1512(4) 0.0714(12) Uani 1 1 d . . .
H28 H 0.6916 0.4297 0.1868 0.086 Uiso 1 1 calc R . .
C29 C 0.7785(5) 0.3731(5) 0.1286(4) 0.0713(12) Uani 1 1 d . . .
H29 H 0.8238 0.4130 0.1496 0.086 Uiso 1 1 calc R . .
C30 C 0.7922(5) 0.3048(5) 0.0751(4) 0.0713(12) Uani 1 1 d . . .
H30 H 0.8465 0.2980 0.0612 0.086 Uiso 1 1 calc R . .
C31 C 1.2741(8) 0.2023(9) 0.2451(7) 0.123(4) Uani 1 1 d . . .
C32 C 0.547(3) 0.579(3) 0.045(3) 0.16(2) Uani 0.50 1 d PD A -1
C33 C 0.432(2) 0.453(3) 0.023(3) 0.110(13) Uani 0.50 1 d PD A -1
C34 C 0.520(3) 0.553(3) 0.028(2) 0.108(14) Uani 0.50 1 d PD B -2
C35 C 0.437(3) 0.502(3) 0.028(3) 0.138(19) Uani 0.50 1 d PD B -2
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 S2 2.405(2) . ?
Ag1 S1 2.416(2) . ?
Ag1 N1 2.572(4) . ?
Ag1 Ag2 3.174(2) 3_755 ?
Ag1 Ag2 3.259(2) . ?
Ag2 S2 2.399(2) 3_755 ?
Ag2 S1 2.414(2) . ?
Ag2 O1 2.465(4) . ?
Ag2 Ag1 3.174(2) 3_755 ?
S1 C1 1.787(7) . ?
S2 C4 1.800(7) . ?
S2 Ag2 2.399(2) 3_755 ?
S3 O2 1.365(6) . ?
S3 O1 1.444(5) . ?
S3 O3 1.546(6) . ?
S3 C31 1.744(12) . ?
P1 N1 1.584(4) . ?
P1 C13 1.794(6) . ?
P1 C7 1.800(6) . ?
P1 C1 1.852(6) . ?
P2 N1 1.591(5) . ?
P2 C19 1.792(6) . ?
P2 C25 1.794(6) . ?
P2 C4 1.837(6) . ?
F1 C31 1.390(12) . ?
F2 C31 1.316(10) . ?
F3 C31 1.273(11) . ?
O4 C32 1.50(2) . ?
O4 C33 1.499(19) . ?
N2 C1 1.248(7) . ?
N2 C2 1.468(7) . ?
N3 C4 1.261(7) . ?
N3 C5 1.463(8) . ?
C2 C3 1.475(8) . ?
C5 C6 1.483(6) . ?
C7 C12 1.384(7) . ?
C7 C8 1.397(7) . ?
C8 C9 1.390(7) . ?
C9 C10 1.356(8) . ?
C10 C11 1.368(8) . ?
C11 C12 1.397(7) . ?
C13 C18 1.381(7) . ?
C13 C14 1.409(7) . ?
C14 C15 1.375(8) . ?
C15 C16 1.391(8) . ?
C16 C17 1.344(8) . ?
C17 C18 1.383(8) . ?
C19 C24 1.393(7) . ?
C19 C20 1.408(8) . ?
C20 C21 1.390(7) . ?
C21 C22 1.362(8) . ?
C22 C23 1.346(8) . ?
C23 C24 1.407(7) . ?
C25 C26 1.393(8) . ?
C25 C30 1.401(8) . ?
C26 C27 1.417(8) . ?
C27 C28 1.364(8) . ?
C28 C29 1.366(8) . ?
C29 C30 1.383(8) . ?
C34 C35 1.48(2) . ?
