#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:50:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101019.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_4101019
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            'C56 H52 Ag2 N6 P4 S4'
_chemical_formula_weight         1276.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.894(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.777(10)
_cell_length_b                   14.173(10)
_cell_length_c                   21.317(10)
_cell_measurement_temperature    293(2)
_cell_volume                     5548(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.529
_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/n'
_cod_database_code               4101019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ag1A Ag 0.41788(4) 0.02538(5) 0.45333(4) 0.0764(3) Uani 1 1 d . . .
Ag1B Ag 0.04486(4) 0.46969(5) 0.57562(4) 0.0710(3) Uani 1 1 d . . .
S1A S 0.48208(14) 0.00937(16) 0.58949(13) 0.0608(7) Uani 1 1 d . . .
S2B S 0.14180(15) 0.4340(2) 0.69431(15) 0.0996(12) Uani 1 1 d . . .
S2A S 0.29312(13) 0.0529(2) 0.35825(14) 0.0802(9) Uani 1 1 d . . .
S1B S -0.09403(12) 0.48853(16) 0.51704(13) 0.0577(7) Uani 1 1 d . . .
P1A P 0.47558(11) 0.21878(15) 0.55570(11) 0.0409(6) Uani 1 1 d . . .
P2B P 0.03732(11) 0.26537(15) 0.66936(11) 0.0395(6) Uani 1 1 d . . .
P2A P 0.31694(11) 0.22807(15) 0.45490(11) 0.0383(5) Uani 1 1 d . . .
P1B P -0.06399(11) 0.27735(15) 0.51523(11) 0.0381(5) Uani 1 1 d . A .
N1A N 0.4013(3) 0.1986(4) 0.4883(3) 0.0401(17) Uani 1 1 d . . .
N1B N 0.0077(3) 0.2887(4) 0.5866(3) 0.0371(16) Uani 1 1 d . . .
N2A N 0.5369(4) 0.1534(6) 0.6845(4) 0.070(2) Uani 1 1 d . . .
N2B N -0.1960(4) 0.3478(5) 0.4629(4) 0.064(2) Uani 1 1 d . . .
N3A N 0.1919(4) 0.1666(5) 0.3655(4) 0.064(2) Uani 1 1 d . . .
N3B N 0.1226(4) 0.3318(6) 0.7913(4) 0.069(2) Uani 1 1 d . . .
C1A C 0.5020(4) 0.1233(6) 0.6203(5) 0.046(2) Uani 1 1 d . . .
C1B C -0.1292(5) 0.3745(6) 0.4944(4) 0.048(2) Uani 1 1 d . . .
C2A C 0.5675(7) 0.0792(8) 0.7412(5) 0.118(5) Uani 1 1 d . . .
H2A1 H 0.5919 0.1090 0.7869 0.176 Uiso 1 1 calc R . .
H2A2 H 0.6014 0.0408 0.7339 0.176 Uiso 1 1 calc R . .
H2A3 H 0.5286 0.0405 0.7391 0.176 Uiso 1 1 calc R . .
C2B C -0.2523(5) 0.4229(8) 0.4411(6) 0.092(4) Uani 1 1 d . . .
H2B1 H -0.2998 0.3947 0.4181 0.137 Uiso 1 1 calc R . .
H2B2 H -0.2468 0.4654 0.4089 0.137 Uiso 1 1 calc R . .
H2B3 H -0.2467 0.4570 0.4823 0.137 Uiso 1 1 calc R . .
C3A C 0.2583(4) 0.1429(6) 0.3870(4) 0.048(2) Uani 1 1 d . . .
C3B C 0.1052(4) 0.3509(6) 0.7280(5) 0.046(2) Uani 1 1 d . . .
C4A C 0.1333(5) 0.1140(8) 0.3055(5) 0.088(4) Uani 1 1 d . . .
H4A1 H 0.0867 0.1389 0.2963 0.133 Uiso 1 1 calc R . .
H4A2 H 0.1358 0.0484 0.3177 0.133 Uiso 1 1 calc R . .
H4A3 H 0.1395 0.1208 0.2639 0.133 Uiso 1 1 calc R . .
C4B C 0.1798(6) 0.3872(8) 0.8504(5) 0.100(4) Uani 1 1 d . . .
H4B1 H 0.1852 0.3640 0.8949 0.150 Uiso 1 1 calc R . .
H4B2 H 0.1658 0.4525 0.8453 0.150 Uiso 1 1 calc R . .
H4B3 H 0.2252 0.3810 0.8492 0.150 Uiso 1 1 calc R . .
C5A C 0.5454(4) 0.2218(6) 0.5289(4) 0.044(2) Uani 1 1 d . . .
C5B C -0.0396(4) 0.2790(5) 0.4453(4) 0.042(2) Uani 1 1 d . . .
C6A C 0.5281(5) 0.2268(6) 0.4576(5) 0.0609(13) Uani 1 1 d . . .
H6A H 0.4797 0.2271 0.4227 0.073 Uiso 1 1 calc R . .
C6B C -0.0949(5) 0.2925(6) 0.3757(5) 0.0642(13) Uani 1 1 d . . .
H6B H -0.1427 0.3022 0.3668 0.077 Uiso 1 1 calc R . .
C7A C 0.5839(5) 0.2315(6) 0.4390(5) 0.0609(13) Uani 1 1 d . . .
H7A H 0.5725 0.2359 0.3914 0.073 Uiso 1 1 calc R . .
C7B C -0.0778(5) 0.2912(7) 0.3203(5) 0.0642(13) Uani 1 1 d . . .
H7B H -0.1142 0.3022 0.2742 0.077 Uiso 1 1 calc R . .
C8A C 0.6560(5) 0.2297(6) 0.4901(6) 0.070(3) Uani 1 1 d . . .
H8A H 0.6930 0.2338 0.4774 0.084 Uiso 1 1 calc R . .
C8B C -0.0079(6) 0.2740(7) 0.3325(5) 0.077(3) Uani 1 1 d . . .
H8B H 0.0030 0.2723 0.2949 0.092 Uiso 1 1 calc R . .
C9A C 0.6721(5) 0.2218(6) 0.5604(5) 0.0609(13) Uani 1 1 d . . .
H9A H 0.7207 0.2188 0.5946 0.073 Uiso 1 1 calc R . .
C9B C 0.0463(5) 0.2592(7) 0.4014(5) 0.0642(13) Uani 1 1 d . . .
H9B H 0.0933 0.2460 0.4094 0.077 Uiso 1 1 calc R . .
C10A C 0.6191(5) 0.2180(6) 0.5824(5) 0.0609(13) Uani 1 1 d . . .
H10A H 0.6312 0.2131 0.6301 0.073 Uiso 1 1 calc R . .
C10B C 0.0319(5) 0.2635(7) 0.4585(5) 0.0642(13) Uani 1 1 d . . .
H10B H 0.0691 0.2562 0.5046 0.077 Uiso 1 1 calc R . .
C11A C 0.4780(4) 0.3315(6) 0.5971(4) 0.043(2) Uani 1 1 d . . .
C11B C -0.1091(4) 0.1658(5) 0.5096(4) 0.039(2) Uani 1 1 d . . .
C12A C 0.5064(5) 0.4092(6) 0.5800(4) 0.0615(13) Uani 1 1 d . . .
H12A H 0.5323 0.4024 0.5546 0.074 Uiso 1 1 calc R . .
C12B C -0.0931(5) 0.0907(6) 0.4794(4) 0.0588(13) Uani 1 1 d . A 1
H12B H -0.0662 0.0991 0.4552 0.071 Uiso 1 1 calc R A 1
C13A C 0.4958(5) 0.4978(6) 0.6011(5) 0.0615(13) Uani 1 1 d . . .
H13A H 0.5142 0.5507 0.5891 0.074 Uiso 1 1 calc R . .
C13B C -0.1184(5) -0.0012(6) 0.4854(5) 0.0588(13) Uani 1 1 d . A 1
H13B H -0.1059 -0.0536 0.4671 0.071 Uiso 1 1 calc R A 1
C14A C 0.4593(5) 0.5086(7) 0.6388(5) 0.081(4) Uani 1 1 d . . .
H14A H 0.4526 0.5687 0.6522 0.097 Uiso 1 1 calc R . .
C14B C -0.1604(5) -0.0113(7) 0.5178(5) 0.077(3) Uani 1 1 d . . .
H14B H -0.1774 -0.0710 0.5207 0.093 Uiso 1 1 calc R A 1
C15A C 0.4318(5) 0.4315(7) 0.6577(5) 0.0615(13) Uani 1 1 d . . .
H15A H 0.4071 0.4397 0.6841 0.074 Uiso 1 1 calc R . .
C15B C -0.1785(5) 0.0635(6) 0.5464(5) 0.0588(13) Uani 1 1 d . A .
H15B H -0.2080 0.0550 0.5679 0.071 Uiso 1 1 calc R . .
C16A C 0.4409(5) 0.3424(7) 0.6376(4) 0.0615(13) Uani 1 1 d . . .
H16A H 0.4228 0.2901 0.6506 0.074 Uiso 1 1 calc R . .
C16B C -0.1524(5) 0.1534(6) 0.5431(4) 0.0588(13) Uani 1 1 d . A .
H16B H -0.1638 0.2048 0.5631 0.071 Uiso 1 1 calc R . .
C17A C 0.3027(4) 0.3408(6) 0.4115(4) 0.040(2) Uani 1 1 d . . .
C17B C -0.0337(4) 0.2664(6) 0.6953(4) 0.043(2) Uani 1 1 d . . .
C18A C 0.2753(5) 0.3443(7) 0.3387(5) 0.0673(14) Uani 1 1 d . . .
H18A H 0.2590 0.2902 0.3110 0.081 Uiso 1 1 calc R . .
C18B C -0.0773(5) 0.3484(7) 0.6769(5) 0.0726(15) Uani 1 1 d . . .
H18B H -0.0690 0.3977 0.6528 0.087 Uiso 1 1 calc R . .
C19A C 0.2731(5) 0.4311(7) 0.3088(5) 0.0673(14) Uani 1 1 d . . .
H19A H 0.2535 0.4348 0.2598 0.081 Uiso 1 1 calc R . .
C19B C -0.1334(5) 0.3541(7) 0.6957(5) 0.0726(15) Uani 1 1 d . . .
H19B H -0.1633 0.4070 0.6835 0.087 Uiso 1 1 calc R . .
C20A C 0.2979(5) 0.5113(6) 0.3470(6) 0.069(3) Uani 1 1 d . . .
H20A H 0.2971 0.5684 0.3252 0.083 Uiso 1 1 calc R . .
C20B C -0.1438(5) 0.2816(9) 0.7319(5) 0.085(3) Uani 1 1 d . . .
H20B H -0.1800 0.2866 0.7457 0.102 Uiso 1 1 calc R . .
C21A C 0.3231(5) 0.5059(7) 0.4160(6) 0.0673(14) Uani 1 1 d . . .
H21A H 0.3401 0.5606 0.4429 0.081 Uiso 1 1 calc R . .
C21B C -0.1029(5) 0.2029(7) 0.7482(5) 0.0726(15) Uani 1 1 d . . .
H21B H -0.1122 0.1537 0.7717 0.087 Uiso 1 1 calc R . .
C22A C 0.3255(5) 0.4217(7) 0.4508(5) 0.0673(14) Uani 1 1 d . . .
H22A H 0.3423 0.4206 0.4996 0.081 Uiso 1 1 calc R . .
C22B C -0.0464(5) 0.1942(7) 0.7301(5) 0.0726(15) Uani 1 1 d . . .
H22B H -0.0180 0.1399 0.7417 0.087 Uiso 1 1 calc R . .
C23A C 0.2865(4) 0.2322(5) 0.5210(4) 0.0358(19) Uani 1 1 d . . .
C23B C 0.0810(4) 0.1518(6) 0.6907(4) 0.039(2) Uani 1 1 d . . .
C24A C 0.3095(4) 0.1595(6) 0.5718(4) 0.0536(12) Uani 1 1 d . . .
H24A H 0.3383 0.1107 0.5697 0.064 Uiso 1 1 calc R . .
C24B C 0.0403(5) 0.0706(7) 0.6609(5) 0.0708(14) Uani 1 1 d . . .
H24B H -0.0100 0.0752 0.6337 0.085 Uiso 1 1 calc R . .
C25A C 0.2894(4) 0.1609(6) 0.6241(4) 0.0536(12) Uani 1 1 d . . .
H25A H 0.3045 0.1128 0.6577 0.064 Uiso 1 1 calc R . .
C25B C 0.0734(6) -0.0168(7) 0.6712(5) 0.0708(14) Uani 1 1 d . . .
H25B H 0.0460 -0.0704 0.6503 0.085 Uiso 1 1 calc R . .
C26A C 0.2473(5) 0.2321(8) 0.6277(5) 0.069(3) Uani 1 1 d . . .
H26A H 0.2356 0.2333 0.6648 0.082 Uiso 1 1 calc R . .
C26B C 0.1471(7) -0.0230(7) 0.7124(5) 0.078(3) Uani 1 1 d . . .
H26B H 0.1701 -0.0812 0.7197 0.093 Uiso 1 1 calc R . .
C27A C 0.2219(4) 0.3017(6) 0.5778(4) 0.0536(12) Uani 1 1 d . . .
H27A H 0.1916 0.3486 0.5799 0.064 Uiso 1 1 calc R . .
C27B C 0.1867(6) 0.0555(7) 0.7428(5) 0.0708(14) Uani 1 1 d . . .
H27B H 0.2367 0.0498 0.7710 0.085 Uiso 1 1 calc R . .
C28A C 0.2415(4) 0.3024(6) 0.5237(4) 0.0536(12) Uani 1 1 d . . .
H28A H 0.2244 0.3498 0.4896 0.064 Uiso 1 1 calc R . .
C28B C 0.1555(5) 0.1429(7) 0.7333(5) 0.0708(14) Uani 1 1 d . . .
H28B H 0.1838 0.1955 0.7552 0.085 Uiso 1 1 calc R . .
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
Ag1A S2A 2.462(3) . ?
Ag1A S1A 2.576(3) . ?
Ag1A N1A 2.635(6) . ?
Ag1A S1A 2.678(3) 3_656 ?
Ag1A Ag1A 3.125(2) 3_656 ?
Ag1B S2B 2.439(3) . ?
Ag1B S1B 2.566(3) . ?
Ag1B S1B 2.680(3) 3_566 ?
Ag1B Ag1B 2.9974(19) 3_566 ?
S1A C1A 1.719(9) . ?
S1A Ag1A 2.678(3) 3_656 ?
S2B C3B 1.729(9) . ?
S2A C3A 1.715(9) . ?
S1B C1B 1.747(9) . ?
S1B Ag1B 2.680(3) 3_566 ?
P1A N1A 1.566(6) . ?
P1A C5A 1.792(8) . ?
P1A C11A 1.814(8) . ?
P1A C1A 1.822(9) . ?
P2B N1B 1.607(6) . ?
P2B C23B 1.799(8) . ?
P2B C17B 1.803(8) . ?
P2B C3B 1.836(8) . ?
P2A N1A 1.607(6) . ?
P2A C23A 1.795(7) . ?
P2A C17A 1.800(8) . ?
P2A C3A 1.840(8) . ?
P1B N1B 1.562(6) . ?
P1B C5B 1.786(8) . ?
P1B C11B 1.813(8) . ?
P1B C1B 1.834(8) . ?
N2A C1A 1.285(9) . ?
N2A C2A 1.501(11) . ?
N2B C1B 1.284(9) . ?
N2B C2B 1.486(11) . ?
N3A C3A 1.278(10) . ?
N3A C4A 1.489(10) . ?
N3B C3B 1.254(9) . ?
N3B C4B 1.488(11) . ?
C5A C6A 1.391(11) . ?
C5A C10A 1.418(11) . ?
C5B C10B 1.394(11) . ?
C5B C6B 1.401(10) . ?
C6A C7A 1.392(11) . ?
C6B C7B 1.382(11) . ?
C7A C8A 1.379(11) . ?
C7B C8B 1.373(12) . ?
C8A C9A 1.379(12) . ?
C8B C9B 1.386(11) . ?
C9A C10A 1.384(11) . ?
C9B C10B 1.383(11) . ?
C11A C12A 1.377(11) . ?
C11A C16A 1.411(11) . ?
C11B C12B 1.363(11) . ?
C11B C16B 1.395(11) . ?
C12A C13A 1.386(12) . ?
C12B C13B 1.432(12) . ?
C13A C14A 1.346(13) . ?
C13B C14B 1.351(13) . ?
C14A C15A 1.378(13) . ?
C14B C15B 1.360(13) . ?
C15A C16A 1.373(11) . ?
C15B C16B 1.400(11) . ?
C17A C22A 1.367(12) . ?
C17A C18A 1.381(11) . ?
C17B C22B 1.359(11) . ?
C17B C18B 1.412(12) . ?
C18A C19A 1.376(12) . ?
C18B C19B 1.399(12) . ?
C19A C20A 1.352(12) . ?
C19B C20B 1.362(13) . ?
C20A C21A 1.313(12) . ?
C20B C21B 1.346(13) . ?
C21A C22A 1.392(12) . ?
C21B C22B 1.402(12) . ?
C23A C28A 1.386(10) . ?
C23A C24A 1.407(10) . ?
C23B C28B 1.386(11) . ?
C23B C24B 1.393(12) . ?
C24A C25A 1.362(11) . ?
C24B C25B 1.383(12) . ?
C25A C26A 1.360(12) . ?
C25B C26B 1.365(13) . ?
C26A C27A 1.363(11) . ?
C26B C27B 1.354(13) . ?
C27A C28A 1.390(11) . ?
C27B C28B 1.368(12) . ?
