#------------------------------------------------------------------------------
#$Date: 2017-09-25 01:57:27 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/01/4100111.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_4100111
loop_
_publ_author_name
'Custer, Paul D.'
'Garrison, Jered C.'
'Tessier, Claire A.'
'Youngs, Wiley J.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050154k
_journal_year                    2005
_chemical_formula_sum            'C38 H39 Ag3 F9 N4 O9 Rh S3'
_chemical_formula_weight         1389.43
_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                 113.5970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9776(19)
_cell_length_b                   10.6829(9)
_cell_length_c                   21.8444(19)
_cell_measurement_temperature    100(2)
_cell_volume                     4699.9(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.964
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100111
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 0.33505(2) 0.46445(4) -0.00374(2) 0.03078(12) Uani 1 1 d . . .
Ag2 Ag 0.29227(2) 0.48474(4) 0.13048(2) 0.02836(11) Uani 1 1 d . . .
Ag3 Ag 0.18182(2) 0.63392(4) -0.02868(2) 0.02477(11) Uani 1 1 d . . .
Rh Rh 0.190081(18) 0.32405(3) -0.003929(19) 0.01569(9) Uani 1 1 d . . .
S1 S 0.33195(7) 0.74939(14) 0.07436(8) 0.0311(3) Uani 1 1 d . . .
S2 S 0.31548(8) 0.36907(15) 0.27804(7) 0.0334(3) Uani 1 1 d . . .
S3 S 0.04153(7) 0.80208(12) -0.09971(7) 0.0242(3) Uani 1 1 d . . .
F1 F 0.3757(3) 0.9559(5) 0.0440(3) 0.0869(19) Uani 1 1 d . . .
F2 F 0.3546(3) 0.9617(5) 0.1357(4) 0.0895(19) Uani 1 1 d . . .
F3 F 0.4417(2) 0.8702(5) 0.1357(3) 0.0755(16) Uani 1 1 d . . .
F4 F 0.3657(2) 0.4966(4) 0.38916(19) 0.0472(10) Uani 1 1 d . . .
F5 F 0.43806(19) 0.4012(5) 0.3622(2) 0.0592(12) Uani 1 1 d . . .
F6 F 0.3786(2) 0.2976(4) 0.4018(2) 0.0496(10) Uani 1 1 d . . .
F7 F 0.0098(3) 0.8937(6) -0.2188(3) 0.089(2) Uani 1 1 d . . .
F8 F 0.0008(3) 0.6902(6) -0.2152(2) 0.0875(19) Uani 1 1 d . . .
F9 F -0.0718(2) 0.8127(7) -0.2025(2) 0.0833(19) Uani 1 1 d . . .
O1 O 0.3662(3) 0.6800(6) 0.0399(4) 0.0756(19) Uani 1 1 d . . .
O2 O 0.3404(3) 0.6880(5) 0.1363(3) 0.0561(14) Uani 1 1 d . . .
O3 O 0.2675(3) 0.7858(5) 0.0294(3) 0.074(2) Uani 1 1 d . . .
O4 O 0.3242(3) 0.4794(4) 0.2434(2) 0.0456(12) Uani 1 1 d . . .
O5 O 0.3364(3) 0.2538(5) 0.2579(3) 0.0486(12) Uani 1 1 d . . .
O6 O 0.2536(2) 0.3625(5) 0.2844(2) 0.0455(12) Uani 1 1 d . . .
O7 O 0.1085(2) 0.7855(4) -0.0953(2) 0.0376(10) Uani 1 1 d . . .
O8 O 0.0275(2) 0.9218(4) -0.0799(2) 0.0363(10) Uani 1 1 d . . .
O9 O 0.0160(2) 0.6981(4) -0.0761(2) 0.0385(10) Uani 1 1 d . . .
N1 N 0.1960(2) 0.1619(4) -0.0574(2) 0.0229(9) Uani 1 1 d . . .
N2 N 0.1672(2) 0.1909(4) 0.0565(2) 0.0207(9) Uani 1 1 d . . .
N3 N 0.0870(2) 0.3087(4) -0.0649(2) 0.0217(9) Uani 1 1 d . . .
N4 N 0.4069(3) 0.4823(6) -0.0514(3) 0.0467(15) Uani 1 1 d . . .
C1 C 0.1889(3) 0.0496(5) -0.0211(3) 0.0347(14) Uani 1 1 d . . .
H1A H 0.2200 -0.0158 -0.0231 0.042 Uiso 1 1 calc R . .
H1B H 0.1432 0.0164 -0.0438 0.042 Uiso 1 1 calc R . .
C2 C 0.2024(3) 0.0758(5) 0.0504(3) 0.0339(13) Uani 1 1 d . . .
H2A H 0.1875 0.0038 0.0694 0.041 Uiso 1 1 calc R . .
H2B H 0.2507 0.0864 0.0761 0.041 Uiso 1 1 calc R . .
C3 C 0.0936(3) 0.1715(6) 0.0280(3) 0.0329(13) Uani 1 1 d . . .
H3A H 0.0829 0.0918 0.0028 0.039 Uiso 1 1 calc R . .
H3B H 0.0787 0.1646 0.0650 0.039 Uiso 1 1 calc R . .
C4 C 0.0569(3) 0.2747(6) -0.0170(3) 0.0337(13) Uani 1 1 d . . .
H4A H 0.0569 0.3490 0.0101 0.040 Uiso 1 1 calc R . .
H4B H 0.0102 0.2489 -0.0422 0.040 Uiso 1 1 calc R . .
C5 C 0.0767(3) 0.2062(6) -0.1156(3) 0.0350(14) Uani 1 1 d . . .
H5A H 0.0600 0.1304 -0.1013 0.042 Uiso 1 1 calc R . .
H5B H 0.0426 0.2331 -0.1591 0.042 Uiso 1 1 calc R . .
C6 C 0.1387(3) 0.1747(6) -0.1238(3) 0.0360(14) Uani 1 1 d . . .
H6A H 0.1486 0.2411 -0.1500 0.043 Uiso 1 1 calc R . .
H6B H 0.1326 0.0951 -0.1488 0.043 Uiso 1 1 calc R . .
C7 C 0.2580(3) 0.1511(6) -0.0695(3) 0.0359(14) Uani 1 1 d . . .
H7A H 0.2961 0.1401 -0.0268 0.054 Uiso 1 1 calc R . .
H7B H 0.2641 0.2274 -0.0914 0.054 Uiso 1 1 calc R . .
H7C H 0.2546 0.0788 -0.0983 0.054 Uiso 1 1 calc R . .
C8 C 0.1908(3) 0.2230(6) 0.1284(3) 0.0325(13) Uani 1 1 d . . .
H8A H 0.1808 0.1539 0.1524 0.049 Uiso 1 1 calc R . .
H8B H 0.1684 0.2991 0.1335 0.049 Uiso 1 1 calc R . .
H8C H 0.2389 0.2372 0.1469 0.049 Uiso 1 1 calc R . .
C9 C 0.0546(3) 0.4249(5) -0.1000(3) 0.0345(14) Uani 1 1 d . . .
H9A H 0.0068 0.4103 -0.1241 0.052 Uiso 1 1 calc R . .
H9B H 0.0737 0.4491 -0.1318 0.052 Uiso 1 1 calc R . .
H9C H 0.0618 0.4922 -0.0673 0.052 Uiso 1 1 calc R . .
C10 C 0.2872(3) 0.3239(5) 0.0534(3) 0.0230(11) Uani 1 1 d . . .
C11 C 0.3475(3) 0.3113(5) 0.0851(3) 0.0292(12) Uani 1 1 d . . .
C12 C 0.4165(3) 0.2714(6) 0.1204(3) 0.0367(14) Uani 1 1 d . . .
C13 C 0.4543(3) 0.2445(7) 0.0821(4) 0.0455(17) Uani 1 1 d . . .
H13 H 0.4357 0.2565 0.0351 0.055 Uiso 1 1 calc R . .
C14 C 0.5190(4) 0.2006(8) 0.1148(4) 0.055(2) Uani 1 1 d . . .
H14 H 0.5449 0.1818 0.0901 0.066 Uiso 1 1 calc R . .
C15 C 0.5455(3) 0.1841(7) 0.1839(4) 0.0521(19) Uani 1 1 d . . .
H15 H 0.5897 0.1541 0.2060 0.063 Uiso 1 1 calc R . .
C16 C 0.5100(4) 0.2100(9) 0.2190(4) 0.057(2) Uani 1 1 d . . .
H16 H 0.5287 0.1980 0.2661 0.069 Uiso 1 1 calc R . .
C17 C 0.4434(4) 0.2557(9) 0.1866(4) 0.058(2) Uani 1 1 d . . .
H17 H 0.4184 0.2749 0.2121 0.069 Uiso 1 1 calc R . .
C18 C 0.1770(2) 0.4714(5) 0.0463(2) 0.0189(10) Uani 1 1 d . . .
C19 C 0.1659(2) 0.5579(5) 0.0779(3) 0.0211(10) Uani 1 1 d . . .
C20 C 0.1463(2) 0.6443(5) 0.1178(3) 0.0237(11) Uani 1 1 d . . .
C21 C 0.1427(3) 0.6018(6) 0.1771(3) 0.0310(13) Uani 1 1 d . . .
H21 H 0.1537 0.5175 0.1910 0.037 Uiso 1 1 calc R . .
C22 C 0.1234(3) 0.6825(7) 0.2151(3) 0.0393(15) Uani 1 1 d . . .
H22 H 0.1215 0.6541 0.2555 0.047 Uiso 1 1 calc R . .
C23 C 0.1064(3) 0.8063(6) 0.1942(3) 0.0360(15) Uani 1 1 d . . .
H23 H 0.0928 0.8615 0.2204 0.043 Uiso 1 1 calc R . .
C24 C 0.1093(3) 0.8479(6) 0.1363(3) 0.0333(14) Uani 1 1 d . . .
H24 H 0.0974 0.9318 0.1223 0.040 Uiso 1 1 calc R . .
C25 C 0.1297(3) 0.7675(5) 0.0977(3) 0.0266(12) Uani 1 1 d . . .
H25 H 0.1322 0.7970 0.0577 0.032 Uiso 1 1 calc R . .
C26 C 0.2098(2) 0.4387(5) -0.0663(3) 0.0208(10) Uani 1 1 d . . .
C27 C 0.2251(3) 0.5043(5) -0.1040(3) 0.0237(11) Uani 1 1 d . . .
C28 C 0.2443(3) 0.5639(5) -0.1532(3) 0.0251(11) Uani 1 1 d . . .
C29 C 0.2541(3) 0.4903(6) -0.2006(3) 0.0299(12) Uani 1 1 d . . .
H29 H 0.2455 0.4030 -0.2025 0.036 Uiso 1 1 calc R . .
C30 C 0.2766(3) 0.5444(7) -0.2456(3) 0.0356(14) Uani 1 1 d . . .
H30 H 0.2836 0.4936 -0.2778 0.043 Uiso 1 1 calc R . .
C31 C 0.2886(3) 0.6709(7) -0.2438(3) 0.0397(16) Uani 1 1 d . . .
H31 H 0.3037 0.7075 -0.2749 0.048 Uiso 1 1 calc R . .
C32 C 0.2787(3) 0.7448(6) -0.1963(3) 0.0407(16) Uani 1 1 d . . .
H32 H 0.2868 0.8323 -0.1950 0.049 Uiso 1 1 calc R . .
C33 C 0.2571(3) 0.6919(6) -0.1508(3) 0.0323(13) Uani 1 1 d . . .
H33 H 0.2509 0.7427 -0.1180 0.039 Uiso 1 1 calc R . .
C34 C 0.3797(4) 0.8901(8) 0.0983(5) 0.060(2) Uani 1 1 d . . .
C35 C 0.3775(3) 0.3924(7) 0.3621(3) 0.0386(15) Uani 1 1 d . . .
C36 C -0.0070(4) 0.7985(10) -0.1885(3) 0.059(2) Uani 1 1 d . . .
C37 C 0.4303(3) 0.4719(7) -0.0893(4) 0.0424(16) Uani 1 1 d . . .
C38 C 0.4591(4) 0.4556(8) -0.1383(4) 0.057(2) Uani 1 1 d . . .
H38A H 0.5022 0.4138 -0.1173 0.085 Uiso 1 1 calc R . .
H38B H 0.4651 0.5376 -0.1553 0.085 Uiso 1 1 calc R . .
H38C H 0.4294 0.4043 -0.1755 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
Ag1 N4 2.220(6) . ?
Ag1 C10 2.443(5) . ?
Ag1 C11 2.468(6) . ?
Ag1 O1 2.482(7) . ?
Ag1 C26 2.551(5) . ?
Ag1 C27 2.565(5) . ?
Ag2 O4 2.279(4) . ?
Ag2 C10 2.378(5) . ?
Ag2 O2 2.397(5) . ?
Ag2 C18 2.467(5) . ?
Ag2 C11 2.619(6) . ?
Ag2 C19 2.662(5) . ?
Ag3 O7 2.337(4) . ?
Ag3 C26 2.409(5) . ?
Ag3 C18 2.418(5) . ?
Ag3 O3 2.424(5) . ?
Ag3 C27 2.605(5) . ?
Ag3 C19 2.617(5) . ?
Rh C10 1.996(5) . ?
Rh C26 2.004(5) . ?
Rh C18 2.004(5) . ?
Rh N1 2.123(4) . ?
Rh N3 2.126(4) . ?
Rh N2 2.133(4) . ?
S1 O3 1.417(5) . ?
S1 O2 1.447(6) . ?
S1 O1 1.462(6) . ?
S1 C34 1.788(8) . ?
S2 O6 1.423(5) . ?
S2 O5 1.443(5) . ?
S2 O4 1.455(5) . ?
S2 C35 1.813(7) . ?
S3 O8 1.423(4) . ?
S3 O9 1.430(4) . ?
S3 O7 1.446(4) . ?
S3 C36 1.802(7) . ?
F1 C34 1.352(10) . ?
F2 C34 1.385(11) . ?
F3 C34 1.294(9) . ?
F4 C35 1.332(8) . ?
F5 C35 1.334(7) . ?
F6 C35 1.326(8) . ?
F7 C36 1.344(11) . ?
F8 C36 1.338(11) . ?
F9 C36 1.339(9) . ?
N1 C1 1.480(7) . ?
N1 C7 1.493(7) . ?
N1 C6 1.497(7) . ?
N2 C8 1.485(7) . ?
N2 C2 1.486(7) . ?
N2 C3 1.497(7) . ?
N3 C9 1.484(7) . ?
N3 C4 1.491(7) . ?
N3 C5 1.508(7) . ?
N4 C37 1.143(9) . ?
C1 C2 1.495(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.481(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.483(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.233(8) . ?
C11 C12 1.462(8) . ?
C12 C17 1.336(10) . ?
C12 C13 1.423(10) . ?
C13 C14 1.392(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.326(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.431(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.234(7) . ?
C19 C20 1.449(7) . ?
C20 C25 1.389(8) . ?
C20 C21 1.404(8) . ?
C21 C22 1.378(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.366(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.227(8) . ?
C27 C28 1.450(8) . ?
C28 C29 1.385(8) . ?
C28 C33 1.393(8) . ?
C29 C30 1.389(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C37 C38 1.456(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
