#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101022.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_4101022
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_moiety         'C90 H90 Ag2 Cu3 N9 P6 S6, B1 F4, B1 F4 '
_chemical_formula_sum            'C90 H90 Ag2 B2 Cu3 F8 N9 P6 S6'
_chemical_formula_weight         2255.87
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.955(5)
_cell_length_b                   17.955(5)
_cell_length_c                   17.601(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4914(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.525
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_database_code               4101022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 0.6667 0.3333 0.87054(6) 0.0855(3) Uani 1 3 d S . .
Ag2 Ag 0.6667 0.3333 0.69164(6) 0.0880(3) Uani 1 3 d S . .
Cu1 Cu 0.64686(5) 0.18894(5) 0.78288(5) 0.0754(3) Uani 1 1 d . . .
S1 S 0.66082(11) 0.19445(11) 0.90610(10) 0.0796(5) Uani 1 1 d . . .
S2 S 0.60207(11) 0.17527(12) 0.66609(11) 0.0848(5) Uani 1 1 d . . .
P1 P 0.81668(11) 0.19174(11) 0.83359(9) 0.0661(5) Uani 1 1 d . . .
P2 P 0.74975(11) 0.13552(11) 0.67699(9) 0.0680(5) Uani 1 1 d . . .
N1 N 0.7578(3) 0.1756(3) 0.7593(3) 0.0690(14) Uani 1 1 d . . .
N2 N 0.8242(4) 0.2624(4) 0.9642(3) 0.0866(17) Uani 1 1 d . . .
N3 N 0.7018(5) 0.1735(5) 0.5510(4) 0.134(3) Uani 1 1 d D . .
C1 C 0.7711(4) 0.2243(4) 0.9116(4) 0.0713(18) Uani 1 1 d . . .
C2 C 0.6851(5) 0.1664(4) 0.6214(4) 0.0813(19) Uani 1 1 d . . .
C3 C 0.7959(6) 0.2915(6) 1.0309(4) 0.120(3) Uani 1 1 d . . .
H3A H 0.7692 0.2458 1.0681 0.144 Uiso 1 1 calc R . .
H3B H 0.7546 0.3086 1.0159 0.144 Uiso 1 1 calc R . .
C4 C 0.8788(8) 0.3703(7) 1.0649(6) 0.170(5) Uani 1 1 d . . .
H4A H 0.8636 0.3911 1.1091 0.256 Uiso 1 1 calc R . .
H4B H 0.9041 0.4153 1.0276 0.256 Uiso 1 1 calc R . .
H4C H 0.9194 0.3526 1.0787 0.256 Uiso 1 1 calc R . .
C5 C 0.6547(10) 0.1996(9) 0.4961(6) 0.213(7) Uani 1 1 d D . .
H5A H 0.6261 0.2247 0.5240 0.255 Uiso 1 1 calc R . .
H5B H 0.6957 0.2428 0.4617 0.255 Uiso 1 1 calc R . .
C6 C 0.5902(11) 0.1249(11) 0.4517(11) 0.319(14) Uani 1 1 d D . .
H6A H 0.5610 0.1434 0.4176 0.479 Uiso 1 1 calc R . .
H6B H 0.5493 0.0822 0.4857 0.479 Uiso 1 1 calc R . .
H6C H 0.6186 0.1008 0.4231 0.479 Uiso 1 1 calc R . .
C7 C 0.9241(3) 0.2764(3) 0.8204(3) 0.082(2) Uani 1 1 d G . .
C8 C 0.9346(3) 0.3538(4) 0.7933(5) 0.196(3) Uani 1 1 d G . .
H8 H 0.8867 0.3590 0.7825 0.235 Uiso 1 1 calc R . .
C9 C 1.0168(4) 0.4235(3) 0.7823(5) 0.196(3) Uani 1 1 d G . .
H9 H 1.0238 0.4753 0.7642 0.235 Uiso 1 1 calc R . .
C10 C 1.0884(3) 0.4158(4) 0.7985(5) 0.156(4) Uani 1 1 d G . .
H10 H 1.1433 0.4624 0.7912 0.187 Uiso 1 1 calc R . .
C11 C 1.0779(3) 0.3384(5) 0.8256(5) 0.196(3) Uani 1 1 d G . .
H11 H 1.1258 0.3333 0.8364 0.235 Uiso 1 1 calc R . .
C12 C 0.9958(4) 0.2687(3) 0.8366(5) 0.196(3) Uani 1 1 d G . .
H12 H 0.9888 0.2170 0.8547 0.235 Uiso 1 1 calc R . .
C13 C 0.8160(4) 0.0979(3) 0.8671(3) 0.0729(18) Uani 1 1 d G . .
C14 C 0.8657(4) 0.0688(4) 0.8313(3) 0.162(5) Uani 1 1 d G . .
H14 H 0.9014 0.0999 0.7911 0.194 Uiso 1 1 calc R . .
C15 C 0.8620(5) -0.0066(5) 0.8556(5) 0.213(7) Uani 1 1 d G . .
H15 H 0.8953 -0.0261 0.8316 0.256 Uiso 1 1 calc R . .
C16 C 0.8086(5) -0.0530(3) 0.9157(5) 0.146(4) Uani 1 1 d G . .
H16 H 0.8061 -0.1035 0.9319 0.175 Uiso 1 1 calc R . .
C17 C 0.7589(4) -0.0239(4) 0.9515(3) 0.131(3) Uani 1 1 d G . .
H17 H 0.7232 -0.0549 0.9916 0.157 Uiso 1 1 calc R . .
C18 C 0.7626(3) 0.0515(4) 0.9272(3) 0.106(3) Uani 1 1 d G . .
H18 H 0.7293 0.0710 0.9511 0.127 Uiso 1 1 calc R . .
C19 C 0.8493(3) 0.1728(4) 0.6311(3) 0.094(2) Uani 1 1 d G . .
C20 C 0.8969(5) 0.2607(4) 0.6171(4) 0.173(2) Uani 1 1 d G . .
H20 H 0.8731 0.2954 0.6266 0.207 Uiso 1 1 calc R . .
C21 C 0.9801(4) 0.2968(4) 0.5889(4) 0.173(2) Uani 1 1 d G . .
H21 H 1.0120 0.3556 0.5795 0.207 Uiso 1 1 calc R . .
C22 C 1.0158(3) 0.2450(6) 0.5746(4) 0.191(6) Uani 1 1 d G . .
H22 H 1.0715 0.2692 0.5557 0.229 Uiso 1 1 calc R . .
C23 C 0.9682(5) 0.1572(5) 0.5886(4) 0.173(2) Uani 1 1 d G . .
H23 H 0.9920 0.1225 0.5790 0.207 Uiso 1 1 calc R . .
C24 C 0.8849(5) 0.1211(3) 0.6168(4) 0.173(2) Uani 1 1 d G . .
H24 H 0.8531 0.0623 0.6262 0.207 Uiso 1 1 calc R . .
C25 C 0.6862(3) 0.0221(3) 0.6766(4) 0.0815(19) Uani 1 1 d G . .
C26 C 0.6355(4) -0.0214(4) 0.7390(3) 0.110(3) Uani 1 1 d G . .
H26 H 0.6401 0.0083 0.7836 0.132 Uiso 1 1 calc R . .
C27 C 0.5779(4) -0.1092(4) 0.7346(4) 0.130(3) Uani 1 1 d G . .
H27 H 0.5439 -0.1383 0.7763 0.155 Uiso 1 1 calc R . .
C28 C 0.5710(4) -0.1536(3) 0.6678(5) 0.150(4) Uani 1 1 d G . .
H28 H 0.5324 -0.2124 0.6649 0.179 Uiso 1 1 calc R . .
C29 C 0.6217(5) -0.1102(5) 0.6055(4) 0.166(4) Uani 1 1 d G . .
H29 H 0.6171 -0.1399 0.5608 0.200 Uiso 1 1 calc R . .
C30 C 0.6794(4) -0.0223(5) 0.6099(3) 0.133(3) Uani 1 1 d G . .
H30 H 0.7133 0.0067 0.5682 0.159 Uiso 1 1 calc R . .
F1A F 0.6667 0.3333 0.3174(12) 0.241(13) Uani 0.50 3 d SPD . .
F1B F 0.6667 0.3333 0.1646(12) 0.57(7) Uani 0.50 3 d SPD . .
F2A F 0.7128(17) 0.4087(9) 0.2081(14) 0.270(13) Uani 0.50 1 d PD . .
F2B F 0.7400(9) 0.3944(10) 0.2691(14) 0.257(14) Uani 0.50 1 d PD . .
F3A F 0.0000 0.0000 0.6112(13) 0.26(2) Uani 0.50 3 d SPD . .
F3B F 0.0680(10) 0.000(2) 0.7185(13) 0.313(15) Uani 0.50 1 d PD . .
F4A F 0.0635(12) 0.0766(14) 0.6620(19) 0.51(4) Uani 0.50 1 d PD . .
F4B F 0.0000 0.0000 0.7641(14) 0.85(13) Uani 0.50 3 d SPD . .
B1 B 0.6667 0.3333 0.2411(11) 0.139(8) Uani 1 3 d SD . .
B2 B 0.0000 0.0000 0.6875(14) 1.4(3) Uani 1 3 d SD . .
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 S1 2.522(7) . ?
Ag1 S1 2.522(7) 2_655 ?
Ag1 S1 2.522(7) 3_665 ?
Ag1 Cu1 2.882(6) . ?
Ag1 Cu1 2.882(6) 2_655 ?
Ag1 Cu1 2.882(6) 3_665 ?
Ag1 Ag2 3.149(7) . ?
Ag2 S2 2.512(7) . ?
Ag2 S2 2.512(7) 2_655 ?
Ag2 S2 2.512(7) 3_665 ?
Ag2 Cu1 2.916(6) . ?
Ag2 Cu1 2.916(6) 2_655 ?
Ag2 Cu1 2.916(6) 3_665 ?
Cu1 N1 2.162(8) . ?
Cu1 S2 2.176(5) . ?
Cu1 S1 2.180(5) . ?
S1 C1 1.777(9) . ?
S2 C2 1.762(8) . ?
P1 N1 1.613(6) . ?
P1 C7 1.776(6) . ?
P1 C13 1.779(6) . ?
P1 C1 1.837(7) . ?
P2 N1 1.592(6) . ?
P2 C19 1.761(6) . ?
P2 C25 1.768(7) . ?
P2 C2 1.805(8) . ?
N2 C1 1.258(8) . ?
N2 C3 1.475(9) . ?
N3 C2 1.265(9) . ?
N3 C5 1.504(12) . ?
C3 C4 1.571(13) . ?
C5 C6 1.482(10) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
F1A B1 1.343(10) . ?
F1A F2B 1.49(2) 3_665 ?
F1A F2B 1.49(2) . ?
F1A F2B 1.49(2) 2_655 ?
F1B B1 1.347(10) . ?
F1B F2A 1.41(3) 3_665 ?
F1B F2A 1.41(3) . ?
F1B F2A 1.41(3) 2_655 ?
F2A F2B 1.26(2) . ?
F2A B1 1.317(9) . ?
F2B B1 1.318(9) . ?
F3A B2 1.343(11) . ?
F3A F4A 1.56(3) . ?
F3A F4A 1.56(3) 3 ?
F3A F4A 1.56(3) 2 ?
F3B B2 1.340(10) . ?
F3B F4A 1.46(3) 3 ?
F3B F4B 1.46(3) . ?
F3B F4A 1.73(2) . ?
F4A B2 1.351(10) . ?
F4A F3B 1.46(3) 2 ?
F4B B2 1.348(11) . ?
F4B F3B 1.46(3) 3 ?
F4B F3B 1.46(3) 2 ?
B1 F2A 1.317(9) 3_665 ?
B1 F2A 1.317(9) 2_655 ?
B1 F2B 1.318(9) 3_665 ?
B1 F2B 1.318(9) 2_655 ?
B2 F3B 1.340(10) 2 ?
B2 F3B 1.340(10) 3 ?
B2 F4A 1.351(10) 2 ?
B2 F4A 1.351(10) 3 ?
