#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300477.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_4300477
loop_
_publ_author_name
'Burchell, Tara J.'
'Puddephatt, Richard J.'
_publ_section_title
;
Self-Assembly of Homochiral and Heterochiral Silver(I) Coordination
Polymers and Networks
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              650
_journal_page_last               659
_journal_paper_doi               10.1021/ic051365t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C38 H30.6 Ag F3 N4 O5'
_chemical_formula_weight         788.13
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.263(6)
_cell_length_b                   13.942(3)
_cell_length_c                   16.903(3)
_cell_measurement_temperature    150(2)
_cell_volume                     6703(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.562
_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      'C 2/c'
_cod_original_formula_sum        'C38 H30.60 Ag F3 N4 O5'
_cod_database_code               4300477
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ag1 Ag 0.498844(15) 0.56307(4) 0.41472(3) 0.0527(2) Uani 1 1 d . . .
O3 O 0.4652(7) 0.4270(13) 0.3299(10) 0.054(5) Uiso 0.50 1 d P A 1
O3A O 0.4498(8) 0.4341(18) 0.3229(14) 0.048(7) Uiso 0.25 1 d P A 2
O3B O 0.4813(8) 0.4254(19) 0.3317(15) 0.055(8) Uiso 0.25 1 d P A 3
O4 O 0.45062(16) 0.3417(4) 0.4266(3) 0.0715(14) Uani 1 1 d . A .
C33 C 0.4519(2) 0.3567(5) 0.3579(4) 0.0555(17) Uani 1 1 d . . .
C34 C 0.4328(2) 0.2736(5) 0.2931(4) 0.067(2) Uiso 1 1 d D A .
F1 F 0.3886(4) 0.2485(11) 0.2916(9) 0.075(4) Uiso 0.40 1 d PD A 1
F2 F 0.4629(5) 0.1979(9) 0.3252(8) 0.082(5) Uiso 0.40 1 d PD A 1
F3 F 0.4268(5) 0.2930(7) 0.2146(5) 0.054(3) Uiso 0.40 1 d PD A 1
F3A F 0.4499(6) 0.2779(9) 0.2286(7) 0.056(3) Uiso 0.40 1 d PD A 2
F1A F 0.3858(5) 0.2748(14) 0.2619(13) 0.110(6) Uiso 0.40 1 d PD A 2
F2A F 0.4434(7) 0.1870(8) 0.3240(8) 0.068(4) Uiso 0.40 1 d PD A 2
F2B F 0.4164(13) 0.1941(17) 0.3100(15) 0.088(8) Uiso 0.20 1 d PD A 3
F1B F 0.3978(8) 0.3049(15) 0.2255(13) 0.068(6) Uiso 0.20 1 d PD A 3
F3B F 0.4676(8) 0.249(2) 0.262(2) 0.100(10) Uiso 0.20 1 d PD A 3
N1 N 0.43974(16) 0.6172(4) 0.4510(3) 0.0455(12) Uani 1 1 d . A .
C1 C 0.40149(18) 0.5630(4) 0.4410(3) 0.0392(13) Uani 1 1 d . . .
H1A H 0.3990 0.5032 0.4129 0.047 Uiso 1 1 calc R A .
C2 C 0.36616(19) 0.5896(4) 0.4691(3) 0.0382(14) Uani 1 1 d . A .
H2A H 0.3403 0.5478 0.4620 0.046 Uiso 1 1 calc R . .
C3 C 0.36790(18) 0.6781(4) 0.5084(3) 0.0365(13) Uani 1 1 d . . .
C4 C 0.4075(2) 0.7342(4) 0.5185(4) 0.0459(15) Uani 1 1 d . A .
H4A H 0.4105 0.7948 0.5456 0.055 Uiso 1 1 calc R . .
C5 C 0.4421(2) 0.7027(5) 0.4895(4) 0.0522(16) Uani 1 1 d . . .
H5A H 0.4686 0.7425 0.4968 0.063 Uiso 1 1 calc R A .
C6 C 0.32947(19) 0.7031(4) 0.5407(3) 0.0360(13) Uani 1 1 d . A .
O1 O 0.30603(13) 0.6404(3) 0.5580(3) 0.0450(10) Uani 1 1 d . . .
N2 N 0.32390(14) 0.7987(3) 0.5527(3) 0.0345(11) Uani 1 1 d . . .
H2B H 0.3408 0.8377 0.5336 0.041 Uiso 1 1 calc R A .
C7 C 0.29466(18) 0.8434(4) 0.5916(3) 0.0339(13) Uani 1 1 d . A .
C8 C 0.27329(18) 0.7888(4) 0.6391(3) 0.0384(13) Uani 1 1 d . . .
H8A H 0.2773 0.7212 0.6431 0.046 Uiso 1 1 calc R A .
C9 C 0.24685(19) 0.8338(4) 0.6791(3) 0.0375(13) Uani 1 1 d . A .
H9A H 0.2324 0.7967 0.7107 0.045 Uiso 1 1 calc R . .
C10 C 0.24040(19) 0.9350(4) 0.6747(3) 0.0362(13) Uani 1 1 d . . .
C11 C 0.21150(19) 0.9811(4) 0.7129(3) 0.0400(14) Uani 1 1 d . A .
H11A H 0.1967 0.9441 0.7439 0.048 Uiso 1 1 calc R . .
C12 C 0.2043(2) 1.0776(4) 0.7062(3) 0.0445(15) Uani 1 1 d . . .
H12A H 0.1847 1.1078 0.7325 0.053 Uiso 1 1 calc R A .
C13 C 0.22607(19) 1.1320(4) 0.6600(3) 0.0415(14) Uani 1 1 d . A .
H13A H 0.2208 1.1992 0.6546 0.050 Uiso 1 1 calc R . .
C14 C 0.25464(19) 1.0902(4) 0.6227(3) 0.0372(13) Uani 1 1 d . . .
H14A H 0.2696 1.1289 0.5930 0.045 Uiso 1 1 calc R A .
C15 C 0.26234(18) 0.9896(4) 0.6277(3) 0.0330(12) Uani 1 1 d . A .
C16 C 0.29017(18) 0.9415(4) 0.5860(3) 0.0327(12) Uani 1 1 d . . .
C17 C 0.31322(18) 0.9995(4) 0.5347(3) 0.0310(12) Uani 1 1 d . A .
C18 C 0.36297(18) 1.0094(4) 0.5638(3) 0.0350(13) Uani 1 1 d . . .
C19 C 0.3925(2) 0.9679(4) 0.6401(4) 0.0437(15) Uani 1 1 d . A .
H19A H 0.3788 0.9322 0.6737 0.052 Uiso 1 1 calc R . .
C20 C 0.4403(2) 0.9778(5) 0.6665(4) 0.0581(18) Uani 1 1 d . . .
H20A H 0.4593 0.9485 0.7175 0.070 Uiso 1 1 calc R A .
C21 C 0.4617(2) 1.0311(5) 0.6188(5) 0.063(2) Uani 1 1 d . A .
H21A H 0.4948 1.0386 0.6380 0.075 Uiso 1 1 calc R . .
C22 C 0.4346(2) 1.0718(5) 0.5449(4) 0.0515(16) Uani 1 1 d . . .
H22A H 0.4492 1.1071 0.5125 0.062 Uiso 1 1 calc R A .
C23 C 0.3848(2) 1.0622(4) 0.5155(4) 0.0417(14) Uani 1 1 d . A .
C24 C 0.3565(2) 1.1030(4) 0.4395(4) 0.0409(14) Uani 1 1 d . . .
H24A H 0.3708 1.1383 0.4066 0.049 Uiso 1 1 calc R A .
C25 C 0.30926(19) 1.0932(4) 0.4122(3) 0.0363(13) Uani 1 1 d . A .
H25A H 0.2907 1.1208 0.3600 0.044 Uiso 1 1 calc R . .
C26 C 0.28716(17) 1.0419(4) 0.4609(3) 0.0300(12) Uani 1 1 d . . .
N3 N 0.23722(15) 1.0380(3) 0.4325(3) 0.0351(11) Uani 1 1 d . A .
H3A H 0.2235 0.9818 0.4300 0.042 Uiso 1 1 calc R . .
C27 C 0.20994(19) 1.1169(4) 0.4094(3) 0.0373(14) Uani 1 1 d . . .
O2 O 0.22478(14) 1.1956(3) 0.4007(3) 0.0573(12) Uani 1 1 d . A .
C28 C 0.15915(19) 1.1037(4) 0.3996(4) 0.0382(14) Uani 1 1 d . A .
C29 C 0.12947(18) 1.0343(4) 0.3515(3) 0.0368(13) Uani 1 1 d . . .
H29A H 0.1406 0.9903 0.3197 0.044 Uiso 1 1 calc R A .
C30 C 0.08419(19) 1.0289(4) 0.3499(3) 0.0391(14) Uani 1 1 d . A .
H30A H 0.0643 0.9807 0.3162 0.047 Uiso 1 1 calc R . .
C31 C 0.0949(2) 1.1579(4) 0.4391(4) 0.0469(15) Uani 1 1 d . A .
H31A H 0.0830 1.2012 0.4703 0.056 Uiso 1 1 calc R . .
C32 C 0.1404(2) 1.1685(4) 0.4424(4) 0.0442(15) Uani 1 1 d . . .
H32A H 0.1591 1.2196 0.4736 0.053 Uiso 1 1 calc R A .
N4 N 0.06631(16) 1.0890(4) 0.3938(3) 0.0435(12) Uani 1 1 d . . .
O50 O 0.4367(3) 0.8431(6) 0.3369(6) 0.085(3) Uiso 0.70 1 d PD B 1
C51 C 0.4082(3) 0.9129(7) 0.3610(7) 0.073(3) Uiso 0.70 1 d PD B 1
H51A H 0.4115 0.9769 0.3381 0.088 Uiso 0.70 1 calc PR B 1
H51B H 0.4183 0.9177 0.4231 0.088 Uiso 0.70 1 calc PR B 1
C52 C 0.3575(5) 0.8791(13) 0.3252(13) 0.092(8) Uiso 0.70 1 d PD B 1
H52A H 0.3376 0.9265 0.2850 0.110 Uiso 0.70 1 calc PR B 1
H52B H 0.3443 0.8680 0.3705 0.110 Uiso 0.70 1 calc PR B 1
C53 C 0.3610(4) 0.7844(8) 0.2803(7) 0.060(3) Uiso 0.70 1 d PD B 1
H53A H 0.3594 0.7285 0.3153 0.072 Uiso 0.70 1 calc PR B 1
H53B H 0.3352 0.7796 0.2254 0.072 Uiso 0.70 1 calc PR B 1
C54 C 0.4089(4) 0.7884(11) 0.2676(8) 0.087(4) Uiso 0.70 1 d PD B 1
H54A H 0.4221 0.7232 0.2685 0.105 Uiso 0.70 1 calc PR B 1
H54B H 0.4063 0.8200 0.2137 0.105 Uiso 0.70 1 calc PR B 1
C64A C 0.4833(8) 0.7673(18) 0.2785(15) 0.072(7) Uiso 0.15 1 d P C -2
H64A H 0.4928 0.7183 0.2460 0.108 Uiso 0.15 1 calc PR C -2
H64B H 0.4990 0.7554 0.3388 0.108 Uiso 0.15 1 calc PR C -2
H64C H 0.4922 0.8309 0.2643 0.108 Uiso 0.15 1 calc PR C -2
C63A C 0.4333(9) 0.7636(19) 0.2588(16) 0.068(7) Uiso 0.15 1 d P C -2
H63A H 0.4181 0.7744 0.1976 0.081 Uiso 0.15 1 calc PR C -2
H63B H 0.4248 0.6980 0.2711 0.081 Uiso 0.15 1 calc PR C -2
O60A O 0.4145(7) 0.8290(14) 0.3015(13) 0.064(5) Uiso 0.15 1 d P C -2
C61A C 0.3683(11) 0.829(3) 0.284(2) 0.080(9) Uiso 0.15 1 d P C -2
H61A H 0.3593 0.7610 0.2845 0.096 Uiso 0.15 1 calc PR C -2
H61B H 0.3546 0.8510 0.2253 0.096 Uiso 0.15 1 calc PR C -2
C62A C 0.341(2) 0.884(5) 0.333(3) 0.064(15) Uiso 0.15 1 d P C -2
H62A H 0.3069 0.8707 0.3075 0.097 Uiso 0.15 1 calc PR C -2
H62B H 0.3461 0.9530 0.3316 0.097 Uiso 0.15 1 calc PR C -2
H62C H 0.3514 0.8624 0.3922 0.097 Uiso 0.15 1 calc PR C -2
C64B C 0.4833(8) 0.7673(18) 0.2785(15) 0.072(7) Uiso 0.15 1 d P D -3
H64D H 0.4926 0.7209 0.2436 0.108 Uiso 0.15 1 calc PR D -3
H64E H 0.4990 0.7516 0.3381 0.108 Uiso 0.15 1 calc PR D -3
H64F H 0.4924 0.8320 0.2674 0.108 Uiso 0.15 1 calc PR D -3
C63B C 0.4333(9) 0.7636(19) 0.2588(16) 0.068(7) Uiso 0.15 1 d P D -3
H63C H 0.4181 0.7744 0.1976 0.081 Uiso 0.15 1 calc PR D -3
H63D H 0.4248 0.6980 0.2711 0.081 Uiso 0.15 1 calc PR D -3
O60B O 0.4145(7) 0.8290(14) 0.3015(13) 0.064(5) Uiso 0.15 1 d P D -3
C61B C 0.3683(11) 0.829(3) 0.284(2) 0.080(9) Uiso 0.15 1 d P D -3
H61C H 0.3516 0.8293 0.2228 0.096 Uiso 0.15 1 calc PR D -3
H61D H 0.3584 0.7720 0.3088 0.096 Uiso 0.15 1 calc PR D -3
C62B C 0.359(2) 0.906(5) 0.318(4) 0.06(2) Uiso 0.15 1 d P D -3
H62D H 0.3256 0.9100 0.3080 0.095 Uiso 0.15 1 calc PR D -3
H62E H 0.3691 0.9621 0.2925 0.095 Uiso 0.15 1 calc PR D -3
H62F H 0.3768 0.9055 0.3785 0.095 Uiso 0.15 1 calc PR D -3
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 N1 2.212(5) . ?
Ag1 N4 2.217(5) 3_545 ?
Ag1 O3B 2.33(3) . ?
Ag1 O3 2.387(17) . ?
Ag1 O3A 2.50(2) . ?
Ag1 Ag1 3.3574(11) 5_666 ?
O3 C33 1.213(18) . ?
O3A C33 1.22(3) . ?
O3B C33 1.47(3) . ?
O4 C33 1.195(7) . ?
C33 C34 1.563(10) . ?
C34 F2B 1.286(16) . ?
C34 F3 1.304(10) . ?
C34 F2A 1.311(12) . ?
C34 F1A 1.337(13) . ?
C34 F1B 1.338(15) . ?
C34 F3A 1.359(10) . ?
C34 F3B 1.369(17) . ?
C34 F1 1.376(12) . ?
C34 F2 1.379(12) . ?
N1 C1 1.343(7) . ?
N1 C5 1.349(7) . ?
C1 C2 1.361(7) . ?
C2 C3 1.393(8) . ?
C3 C4 1.391(8) . ?
C3 C6 1.485(7) . ?
C4 C5 1.371(8) . ?
C6 O1 1.223(6) . ?
C6 N2 1.368(7) . ?
N2 C7 1.415(6) . ?
C7 C16 1.375(7) . ?
C7 C8 1.412(7) . ?
C8 C9 1.364(7) . ?
C9 C10 1.423(8) . ?
C10 C11 1.407(8) . ?
C10 C15 1.417(7) . ?
C11 C12 1.362(8) . ?
C12 C13 1.405(8) . ?
C13 C14 1.362(7) . ?
C14 C15 1.420(8) . ?
C15 C16 1.437(7) . ?
C16 C17 1.519(7) . ?
C17 C26 1.363(7) . ?
C17 C18 1.422(7) . ?
C18 C23 1.418(8) . ?
C18 C19 1.419(8) . ?
C19 C20 1.367(8) . ?
C20 C21 1.405(9) . ?
C21 C22 1.361(9) . ?
C22 C23 1.424(8) . ?
C23 C24 1.399(8) . ?
C24 C25 1.351(7) . ?
C25 C26 1.419(7) . ?
C26 N3 1.422(6) . ?
N3 C27 1.351(7) . ?
C27 O2 1.213(6) . ?
C27 C28 1.500(8) . ?
C28 C29 1.380(8) . ?
C28 C32 1.394(8) . ?
C29 C30 1.363(7) . ?
C30 N4 1.350(7) . ?
C31 N4 1.344(7) . ?
C31 C32 1.367(8) . ?
N4 Ag1 2.217(5) 3_455 ?
O50 C54 1.411(13) . ?
O50 C51 1.448(11) . ?
C51 C52 1.520(15) . ?
C52 C53 1.545(15) . ?
C53 C54 1.537(13) . ?
C64A C63A 1.44(3) . ?
C63A O60A 1.40(3) . ?
O60A C61A 1.33(3) . ?
C61A C62A 1.57(6) . ?
