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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100170.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_7100170
loop_
_publ_author_name
'Jagadese Vittal'
'Chris Boothroyd'
'Meng Tack Ng'
_publ_section_title
;
Shape and size control of Ag2Se nanocrystals from
single precursor [(Ph3P)3Ag2(SeC{O}Ph)2]
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506203a
_journal_year                    2005
_chemical_formula_sum            'C69.25 H57.25 Ag2 N0.25 O2.25 P3 Se2'
_chemical_formula_weight         1395.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.3830(10)
_cell_angle_beta                 96.1830(10)
_cell_angle_gamma                104.8590(10)
_cell_formula_units_Z            4
_cell_length_a                   12.8425(5)
_cell_length_b                   22.6356(9)
_cell_length_c                   23.9270(9)
_cell_measurement_temperature    223(2)
_cell_volume                     6198.5(4)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.495
_cod_database_code               7100170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.28034(3) 0.484301(16) 0.236924(15) 0.03801(9) Uani 1 1 d . . .
Ag2 Ag 0.39480(3) 0.378758(18) 0.234553(16) 0.04432(10) Uani 1 1 d . . .
Se1 Se 0.49964(4) 0.49334(2) 0.23379(2) 0.04420(12) Uani 1 1 d . . .
Se2 Se 0.18793(4) 0.35967(2) 0.24242(2) 0.04204(12) Uani 1 1 d . . .
O1 O 0.4719(3) 0.41092(18) 0.11433(18) 0.0728(11) Uani 1 1 d . . .
O2 O 0.2969(3) 0.3732(2) 0.35404(16) 0.0687(11) Uani 1 1 d . . .
P1 P 0.31761(9) 0.58655(6) 0.32675(5) 0.0348(3) Uani 1 1 d . . .
P2 P 0.14403(9) 0.45340(6) 0.14336(5) 0.0345(3) Uani 1 1 d . . .
P3 P 0.50555(10) 0.31456(6) 0.25977(6) 0.0409(3) Uani 1 1 d . . .
C1 C 0.5090(4) 0.4677(2) 0.1498(2) 0.0486(12) Uani 1 1 d . . .
C2 C 0.2136(4) 0.3758(2) 0.3282(2) 0.0442(11) Uani 1 1 d . . .
C11 C 0.5678(4) 0.5214(2) 0.1297(2) 0.0415(11) Uani 1 1 d . . .
C12 C 0.6096(4) 0.5870(2) 0.1685(2) 0.0522(13) Uani 1 1 d . . .
H12 H 0.6017 0.5991 0.2089 0.063 Uiso 1 1 calc R . .
C13 C 0.6627(4) 0.6346(3) 0.1483(3) 0.0600(15) Uani 1 1 d . . .
H13 H 0.6898 0.6790 0.1749 0.072 Uiso 1 1 calc R . .
C14 C 0.6758(4) 0.6173(3) 0.0902(3) 0.0602(15) Uani 1 1 d . . .
H14 H 0.7118 0.6499 0.0764 0.072 Uiso 1 1 calc R . .
C15 C 0.6368(5) 0.5529(3) 0.0515(3) 0.0662(16) Uani 1 1 d . . .
H15 H 0.6466 0.5412 0.0113 0.079 Uiso 1 1 calc R . .
C16 C 0.5827(4) 0.5046(3) 0.0713(2) 0.0575(14) Uani 1 1 d . . .
H16 H 0.5562 0.4603 0.0446 0.069 Uiso 1 1 calc R . .
C21 C 0.1275(4) 0.3927(2) 0.3608(2) 0.0445(11) Uani 1 1 d . . .
C22 C 0.1379(5) 0.3973(3) 0.4195(3) 0.0687(16) Uani 1 1 d . . .
H22 H 0.1974 0.3879 0.4374 0.082 Uiso 1 1 calc R . .
C23 C 0.0602(6) 0.4160(3) 0.4541(3) 0.083(2) Uani 1 1 d . . .
H23 H 0.0696 0.4204 0.4949 0.099 Uiso 1 1 calc R . .
C24 C -0.0251(5) 0.4271(3) 0.4284(3) 0.0756(18) Uani 1 1 d . . .
H24 H -0.0763 0.4396 0.4513 0.091 Uiso 1 1 calc R . .
C25 C -0.0404(6) 0.4206(3) 0.3688(3) 0.088(2) Uani 1 1 d . . .
H25 H -0.1032 0.4267 0.3504 0.106 Uiso 1 1 calc R . .
C26 C 0.0371(5) 0.4051(3) 0.3363(3) 0.0733(18) Uani 1 1 d . . .
H26 H 0.0282 0.4028 0.2960 0.088 Uiso 1 1 calc R . .
C1A C 0.0134(3) 0.4659(2) 0.15869(18) 0.0362(10) Uani 1 1 d . . .
C2A C -0.0164(4) 0.5188(2) 0.1541(2) 0.0448(11) Uani 1 1 d . . .
H2A H 0.0298 0.5485 0.1409 0.054 Uiso 1 1 calc R . .
C3A C -0.1145(5) 0.5286(3) 0.1691(2) 0.0583(14) Uani 1 1 d . . .
H3A H -0.1351 0.5642 0.1650 0.070 Uiso 1 1 calc R . .
C4A C -0.1811(4) 0.4857(3) 0.1899(2) 0.0605(15) Uani 1 1 d . . .
H4A H -0.2474 0.4919 0.1998 0.073 Uiso 1 1 calc R . .
C5A C -0.1506(4) 0.4346(3) 0.1960(2) 0.0574(14) Uani 1 1 d . . .
H5A H -0.1955 0.4059 0.2108 0.069 Uiso 1 1 calc R . .
C6A C -0.0548(4) 0.4242(2) 0.1806(2) 0.0450(11) Uani 1 1 d . . .
H6A H -0.0351 0.3885 0.1850 0.054 Uiso 1 1 calc R . .
C1B C 0.1820(4) 0.4984(2) 0.09445(19) 0.0396(11) Uani 1 1 d . . .
C2B C 0.1215(4) 0.4802(3) 0.0369(2) 0.0550(14) Uani 1 1 d . . .
H2B H 0.0564 0.4442 0.0229 0.066 Uiso 1 1 calc R . .
C3B C 0.1528(5) 0.5126(3) -0.0003(2) 0.0690(17) Uani 1 1 d . . .
H3B H 0.1104 0.4986 -0.0396 0.083 Uiso 1 1 calc R . .
C4B C 0.2463(5) 0.5655(3) 0.0197(3) 0.0676(16) Uani 1 1 d . . .
H4B H 0.2673 0.5886 -0.0056 0.081 Uiso 1 1 calc R . .
C5B C 0.3103(5) 0.5854(3) 0.0769(3) 0.0699(17) Uani 1 1 d . . .
H5B H 0.3751 0.6215 0.0906 0.084 Uiso 1 1 calc R . .
C6B C 0.2776(4) 0.5511(2) 0.1137(2) 0.0548(14) Uani 1 1 d . . .
H6B H 0.3212 0.5640 0.1525 0.066 Uiso 1 1 calc R . .
C1C C 0.1055(4) 0.3675(2) 0.09102(19) 0.0394(10) Uani 1 1 d . . .
C2C C 0.1904(4) 0.3402(2) 0.0813(2) 0.0511(13) Uani 1 1 d . . .
H2C H 0.2626 0.3643 0.1038 0.061 Uiso 1 1 calc R . .
C3C C 0.1680(6) 0.2775(3) 0.0385(3) 0.0715(17) Uani 1 1 d . . .
H3C H 0.2256 0.2591 0.0319 0.086 Uiso 1 1 calc R . .
C4C C 0.0634(6) 0.2415(3) 0.0053(3) 0.0737(18) Uani 1 1 d . . .
H4C H 0.0493 0.1989 -0.0237 0.088 Uiso 1 1 calc R . .
C5C C -0.0197(5) 0.2683(3) 0.0149(2) 0.0676(16) Uani 1 1 d . . .
H5C H -0.0917 0.2437 -0.0075 0.081 Uiso 1 1 calc R . .
C6C C -0.0001(4) 0.3310(2) 0.0571(2) 0.0496(12) Uani 1 1 d . . .
H6C H -0.0583 0.3489 0.0628 0.060 Uiso 1 1 calc R . .
C1D C 0.2007(4) 0.5978(2) 0.36089(19) 0.0360(10) Uani 1 1 d . . .
C2D C 0.0969(4) 0.5691(3) 0.3234(2) 0.0585(14) Uani 1 1 d . . .
H2D H 0.0885 0.5424 0.2826 0.070 Uiso 1 1 calc R . .
C3D C 0.0046(5) 0.5795(3) 0.3458(3) 0.0731(17) Uani 1 1 d . . .
H3D H -0.0654 0.5599 0.3199 0.088 Uiso 1 1 calc R . .
C4D C 0.0148(4) 0.6173(3) 0.4040(2) 0.0598(14) Uani 1 1 d . . .
H4D H -0.0477 0.6242 0.4189 0.072 Uiso 1 1 calc R . .
C5D C 0.1180(5) 0.6458(3) 0.4418(2) 0.0653(16) Uani 1 1 d . . .
H5D H 0.1254 0.6723 0.4826 0.078 Uiso 1 1 calc R . .
C6D C 0.2091(4) 0.6363(3) 0.4209(2) 0.0578(14) Uani 1 1 d . . .
H6D H 0.2785 0.6560 0.4474 0.069 Uiso 1 1 calc R . .
C1E C 0.3703(4) 0.6624(2) 0.31291(19) 0.0393(10) Uani 1 1 d . . .
C2E C 0.3467(5) 0.7196(2) 0.3411(3) 0.0616(15) Uani 1 1 d . . .
H2E H 0.2986 0.7204 0.3681 0.074 Uiso 1 1 calc R . .
C3E C 0.3924(5) 0.7761(3) 0.3304(3) 0.0714(17) Uani 1 1 d . . .
H3E H 0.3753 0.8148 0.3501 0.086 Uiso 1 1 calc R . .
C4E C 0.4618(5) 0.7759(3) 0.2916(2) 0.0609(15) Uani 1 1 d . . .
H4E H 0.4948 0.8148 0.2855 0.073 Uiso 1 1 calc R . .
C5E C 0.4839(5) 0.7196(3) 0.2615(3) 0.0700(17) Uani 1 1 d . . .
H5E H 0.5295 0.7190 0.2333 0.084 Uiso 1 1 calc R . .
C6E C 0.4390(4) 0.6626(2) 0.2725(2) 0.0553(14) Uani 1 1 d . . .
H6E H 0.4557 0.6240 0.2522 0.066 Uiso 1 1 calc R . .
C1F C 0.4216(4) 0.5947(3) 0.3891(2) 0.0440(11) Uani 1 1 d . . .
C2F C 0.4307(4) 0.5377(3) 0.3949(2) 0.0587(14) Uani 1 1 d . . .
H2F H 0.3858 0.4966 0.3662 0.070 Uiso 1 1 calc R . .
C3F C 0.5051(6) 0.5403(4) 0.4424(3) 0.082(2) Uani 1 1 d . . .
H3F H 0.5106 0.5013 0.4467 0.098 Uiso 1 1 calc R . .
C4F C 0.5715(6) 0.6012(5) 0.4836(3) 0.106(3) Uani 1 1 d . . .
H4F H 0.6222 0.6034 0.5162 0.127 Uiso 1 1 calc R . .
C5F C 0.5644(5) 0.6580(4) 0.4776(3) 0.092(2) Uani 1 1 d . . .
H5F H 0.6110 0.6989 0.5057 0.111 Uiso 1 1 calc R . .
C6F C 0.4904(4) 0.6558(3) 0.4310(2) 0.0624(15) Uani 1 1 d . . .
H6F H 0.4855 0.6950 0.4271 0.075 Uiso 1 1 calc R . .
C1G C 0.6111(4) 0.2959(2) 0.2181(2) 0.0402(11) Uani 1 1 d . . .
C2G C 0.5943(4) 0.2861(3) 0.1579(2) 0.0540(13) Uani 1 1 d . . .
H2G H 0.5325 0.2932 0.1396 0.065 Uiso 1 1 calc R . .
C3G C 0.6677(5) 0.2660(3) 0.1241(2) 0.0673(16) Uani 1 1 d . . .
H3G H 0.6542 0.2583 0.0824 0.081 Uiso 1 1 calc R . .
C4G C 0.7604(5) 0.2571(3) 0.1499(3) 0.0633(15) Uani 1 1 d . . .
H4G H 0.8098 0.2433 0.1262 0.076 Uiso 1 1 calc R . .
C5G C 0.7799(4) 0.2683(3) 0.2093(3) 0.0593(14) Uani 1 1 d . . .
H5G H 0.8437 0.2629 0.2273 0.071 Uiso 1 1 calc R . .
C6G C 0.7061(4) 0.2879(2) 0.2443(2) 0.0519(13) Uani 1 1 d . . .
H6G H 0.7205 0.2958 0.2860 0.062 Uiso 1 1 calc R . .
C1H C 0.5829(4) 0.3609(2) 0.3370(2) 0.0469(12) Uani 1 1 d . . .
C2H C 0.5797(5) 0.3367(4) 0.3820(3) 0.081(2) Uani 1 1 d . . .
H2H H 0.5363 0.2932 0.3736 0.098 Uiso 1 1 calc R . .
C3H C 0.6398(6) 0.3757(5) 0.4401(3) 0.113(3) Uani 1 1 d . . .
H3H H 0.6367 0.3581 0.4706 0.135 Uiso 1 1 calc R . .
C4H C 0.7021(6) 0.4377(5) 0.4539(3) 0.099(3) Uani 1 1 d . . .
H4H H 0.7423 0.4636 0.4936 0.118 Uiso 1 1 calc R . .
C5H C 0.7065(6) 0.4629(3) 0.4093(4) 0.096(2) Uani 1 1 d . . .
H5H H 0.7509 0.5064 0.4184 0.115 Uiso 1 1 calc R . .
C6H C 0.6453(5) 0.4248(3) 0.3500(3) 0.0705(17) Uani 1 1 d . . .
H6H H 0.6471 0.4427 0.3197 0.085 Uiso 1 1 calc R . .
C1I C 0.4287(4) 0.2350(2) 0.2589(2) 0.0461(12) Uani 1 1 d . . .
C2I C 0.3277(5) 0.2271(3) 0.2726(3) 0.087(2) Uani 1 1 d . . .
H2I H 0.3009 0.2634 0.2843 0.105 Uiso 1 1 calc R . .
C3I C 0.2626(5) 0.1658(4) 0.2697(3) 0.092(2) Uani 1 1 d . . .
H3I H 0.1933 0.1616 0.2801 0.111 Uiso 1 1 calc R . .
C4I C 0.2981(6) 0.1128(3) 0.2523(4) 0.091(2) Uani 1 1 d . . .
H4I H 0.2582 0.0729 0.2547 0.109 Uiso 1 1 calc R . .
C5I C 0.3900(7) 0.1179(4) 0.2317(5) 0.129(3) Uani 1 1 d . . .
H5I H 0.4111 0.0802 0.2139 0.155 Uiso 1 1 calc R . .
C6I C 0.4557(6) 0.1796(3) 0.2365(4) 0.106(3) Uani 1 1 d . . .
H6I H 0.5224 0.1826 0.2233 0.127 Uiso 1 1 calc R . .
Ag3 Ag -0.18216(3) 0.965447(18) 0.214177(17) 0.04705(10) Uani 1 1 d . . .
Ag4 Ag -0.08963(4) 0.88543(2) 0.269135(19) 0.05982(12) Uani 1 1 d . . .
Se3 Se 0.02437(5) 1.00831(3) 0.29071(3) 0.05799(15) Uani 1 1 d . . .
Se4 Se -0.30075(5) 0.85162(3) 0.22324(3) 0.05903(15) Uani 1 1 d . . .
P4 P -0.30770(12) 1.02940(6) 0.25056(7) 0.0516(3) Uani 1 1 d . . .
P5 P -0.11340(10) 0.96561(6) 0.12169(6) 0.0410(3) Uani 1 1 d . . .
P6 P -0.02008(12) 0.80461(7) 0.29367(6) 0.0520(3) Uani 1 1 d . . .
O3 O -0.0898(5) 1.0098(3) 0.3815(2) 0.120(2) Uani 1 1 d . . .
O4 O -0.2419(3) 0.78262(18) 0.11841(19) 0.0689(11) Uani 1 1 d . . .
C3 C -0.0221(6) 1.0432(3) 0.3643(3) 0.0783(19) Uani 1 1 d . . .
C4 C -0.3175(5) 0.7957(2) 0.1397(3) 0.0551(14) Uani 1 1 d . . .
C31 C 0.0306(5) 1.1162(3) 0.4025(3) 0.0740(18) Uani 1 1 d . . .
C32 C -0.0066(7) 1.1462(4) 0.4521(4) 0.113(3) Uani 1 1 d . . .
H32 H -0.0682 1.1217 0.4617 0.136 Uiso 1 1 calc R . .
C33 C 0.0431(9) 1.2104(4) 0.4880(4) 0.136(4) Uani 1 1 d . . .
H33 H 0.0209 1.2288 0.5243 0.163 Uiso 1 1 calc R . .
C34 C 0.1241(8) 1.2479(4) 0.4716(4) 0.125(3) Uani 1 1 d . . .
H34 H 0.1554 1.2930 0.4957 0.149 Uiso 1 1 calc R . .
C35 C 0.1600(7) 1.2230(4) 0.4230(4) 0.118(3) Uani 1 1 d . . .
H35 H 0.2167 1.2494 0.4118 0.141 Uiso 1 1 calc R . .
C36 C 0.1122(7) 1.1565(4) 0.3881(3) 0.116(3) Uani 1 1 d . . .
H36 H 0.1374 1.1384 0.3528 0.139 Uiso 1 1 calc R . .
C41 C -0.4325(4) 0.7695(2) 0.1017(3) 0.0512(13) Uani 1 1 d . . .
C42 C -0.4487(5) 0.7279(3) 0.0440(3) 0.0637(15) Uani 1 1 d . . .
H42 H -0.3889 0.7158 0.0298 0.076 Uiso 1 1 calc R . .
C43 C -0.5518(6) 0.7022(3) 0.0046(3) 0.0742(18) Uani 1 1 d . . .
H43 H -0.5624 0.6729 -0.0356 0.089 Uiso 1 1 calc R . .
C44 C -0.6376(5) 0.7216(3) 0.0268(3) 0.0784(19) Uani 1 1 d . . .
H44 H -0.7076 0.7060 0.0011 0.094 Uiso 1 1 calc R . .
C45 C -0.6225(5) 0.7636(3) 0.0862(3) 0.0755(18) Uani 1 1 d . . .
H45 H -0.6821 0.7756 0.1008 0.091 Uiso 1 1 calc R . .
C46 C -0.5200(5) 0.7877(3) 0.1238(3) 0.0634(15) Uani 1 1 d . . .
H46 H -0.5092 0.8163 0.1642 0.076 Uiso 1 1 calc R . .
C1J C -0.3904(4) 1.0294(3) 0.1840(2) 0.0526(13) Uani 1 1 d . . .
C2J C -0.4628(5) 0.9699(3) 0.1424(3) 0.0696(16) Uani 1 1 d . . .
H2J H -0.4720 0.9311 0.1504 0.084 Uiso 1 1 calc R . .
C3J C -0.5215(5) 0.9679(4) 0.0891(3) 0.083(2) Uani 1 1 d . . .
H3J H -0.5697 0.9275 0.0609 0.100 Uiso 1 1 calc R . .
C4J C -0.5098(6) 1.0235(5) 0.0777(3) 0.093(2) Uani 1 1 d . . .
H4J H -0.5522 1.0222 0.0425 0.112 Uiso 1 1 calc R . .
C5J C -0.4368(6) 1.0809(4) 0.1170(4) 0.099(2) Uani 1 1 d . . .
H5J H -0.4264 1.1190 0.1077 0.119 Uiso 1 1 calc R . .
C6J C -0.3776(5) 1.0847(3) 0.1701(3) 0.0719(17) Uani 1 1 d . . .
H6J H -0.3281 1.1253 0.1971 0.086 Uiso 1 1 calc R . .
C1K C -0.2484(5) 1.1153(2) 0.2997(3) 0.0587(14) Uani 1 1 d . . .
C2K C -0.1479(6) 1.1496(3) 0.2945(3) 0.085(2) Uani 1 1 d . . .
H2K H -0.1107 1.1276 0.2669 0.102 Uiso 1 1 calc R . .
C3K C -0.1004(7) 1.2152(4) 0.3289(4) 0.103(3) Uani 1 1 d . . .
H3K H -0.0323 1.2379 0.3235 0.123 Uiso 1 1 calc R . .
C4K C -0.1488(9) 1.2475(4) 0.3699(4) 0.115(4) Uani 1 1 d . . .
H4K H -0.1145 1.2923 0.3941 0.138 Uiso 1 1 calc R . .
C5K C -0.2483(9) 1.2148(4) 0.3761(4) 0.130(3) Uani 1 1 d . . .
H5K H -0.2836 1.2373 0.4046 0.156 Uiso 1 1 calc R . .
C6K C -0.2992(6) 1.1483(3) 0.3409(3) 0.091(2) Uani 1 1 d . . .
H6K H -0.3685 1.1263 0.3456 0.109 Uiso 1 1 calc R . .
C1L C -0.4072(6) 0.9971(3) 0.2904(3) 0.0689(17) Uani 1 1 d . . .
C2L C -0.3649(6) 0.9833(3) 0.3383(3) 0.085(2) Uani 1 1 d . . .
H2L H -0.2891 0.9893 0.3481 0.103 Uiso 1 1 calc R . .
C3L C -0.4362(10) 0.9601(4) 0.3727(4) 0.121(4) Uani 1 1 d . . .
H3L H -0.4074 0.9507 0.4054 0.145 Uiso 1 1 calc R . .
C4L C -0.5456(10) 0.9513(4) 0.3591(6) 0.147(5) Uani 1 1 d . . .
H4L H -0.5924 0.9368 0.3828 0.176 Uiso 1 1 calc R . .
C5L C -0.5870(8) 0.9637(4) 0.3104(5) 0.135(4) Uani 1 1 d . . .
H5L H -0.6632 0.9564 0.3001 0.163 Uiso 1 1 calc R . .
C6L C -0.5190(6) 0.9867(3) 0.2764(4) 0.091(2) Uani 1 1 d . . .
H6L H -0.5490 0.9953 0.2435 0.109 Uiso 1 1 calc R . .
C1M C -0.0770(4) 1.0490(2) 0.1201(2) 0.0472(12) Uani 1 1 d . . .
C2M C -0.1207(5) 1.0639(2) 0.0734(2) 0.0569(14) Uani 1 1 d . . .
H2M H -0.1710 1.0303 0.0394 0.068 Uiso 1 1 calc R . .
C3M C -0.0911(5) 1.1280(3) 0.0764(3) 0.0689(16) Uani 1 1 d . . .
H3M H -0.1207 1.1376 0.0440 0.083 Uiso 1 1 calc R . .
C4M C -0.0194(5) 1.1779(3) 0.1258(3) 0.0653(16) Uani 1 1 d . . .
H4M H -0.0009 1.2216 0.1278 0.078 Uiso 1 1 calc R . .
C5M C 0.0250(5) 1.1637(3) 0.1719(3) 0.0707(17) Uani 1 1 d . . .
H5M H 0.0760 1.1976 0.2055 0.085 Uiso 1 1 calc R . .
C6M C -0.0045(5) 1.0994(3) 0.1695(3) 0.0630(15) Uani 1 1 d . . .
H6M H 0.0254 1.0902 0.2021 0.076 Uiso 1 1 calc R . .
C1N C 0.0152(4) 0.9459(2) 0.1217(2) 0.0423(11) Uani 1 1 d . . .
C2N C 0.0230(4) 0.8944(2) 0.1396(2) 0.0467(12) Uani 1 1 d . . .
H2N H -0.0380 0.8707 0.1502 0.056 Uiso 1 1 calc R . .
C3N C 0.1182(5) 0.8775(3) 0.1421(2) 0.0603(14) Uani 1 1 d . . .
H3N H 0.1224 0.8428 0.1546 0.072 Uiso 1 1 calc R . .
C4N C 0.2079(5) 0.9117(3) 0.1261(3) 0.0700(17) Uani 1 1 d . . .
H4N H 0.2734 0.9005 0.1280 0.084 Uiso 1 1 calc R . .
C5N C 0.2016(5) 0.9622(3) 0.1074(3) 0.0758(18) Uani 1 1 d . . .
H5N H 0.2624 0.9852 0.0961 0.091 Uiso 1 1 calc R . .
C6N C 0.1063(4) 0.9790(3) 0.1054(3) 0.0600(15) Uani 1 1 d . . .
H6N H 0.1026 1.0136 0.0926 0.072 Uiso 1 1 calc R . .
C1O C -0.1959(4) 0.9147(2) 0.0457(2) 0.0422(11) Uani 1 1 d . . .
C2O C -0.3086(4) 0.8896(3) 0.0388(3) 0.0580(14) Uani 1 1 d . . .
H2O H -0.3398 0.8961 0.0733 0.070 Uiso 1 1 calc R . .
C3O C -0.3757(5) 0.8552(3) -0.0180(3) 0.0760(19) Uani 1 1 d . . .
H3O H -0.4523 0.8382 -0.0222 0.091 Uiso 1 1 calc R . .
C4O C -0.3300(5) 0.8457(3) -0.0688(3) 0.0722(18) Uani 1 1 d . . .
H4O H -0.3758 0.8232 -0.1077 0.087 Uiso 1 1 calc R . .
C5O C -0.2185(5) 0.8690(3) -0.0626(3) 0.0658(16) Uani 1 1 d . . .
H5O H -0.1870 0.8622 -0.0970 0.079 Uiso 1 1 calc R . .
C6O C -0.1524(4) 0.9026(2) -0.0053(2) 0.0524(13) Uani 1 1 d . . .
H6O H -0.0756 0.9177 -0.0011 0.063 Uiso 1 1 calc R . .
C1P C 0.0916(4) 0.8372(3) 0.3604(2) 0.0534(13) Uani 1 1 d . . .
C2P C 0.1464(5) 0.9035(3) 0.3845(3) 0.0779(18) Uani 1 1 d . . .
H2P H 0.1295 0.9307 0.3650 0.093 Uiso 1 1 calc R . .
C3P C 0.2267(6) 0.9306(4) 0.4374(4) 0.096(2) Uani 1 1 d . . .
H3P H 0.2627 0.9763 0.4540 0.116 Uiso 1 1 calc R . .
C4P C 0.2538(6) 0.8918(4) 0.4654(3) 0.089(2) Uani 1 1 d . . .
H4P H 0.3084 0.9106 0.5012 0.106 Uiso 1 1 calc R . .
C5P C 0.2018(5) 0.8251(3) 0.4415(3) 0.0754(18) Uani 1 1 d . . .
H5P H 0.2215 0.7981 0.4604 0.091 Uiso 1 1 calc R . .
C6P C 0.1210(5) 0.7983(3) 0.3900(2) 0.0635(15) Uani 1 1 d . . .
H6P H 0.0846 0.7526 0.3741 0.076 Uiso 1 1 calc R . .
C1Q C -0.1241(4) 0.7461(3) 0.3113(2) 0.0509(13) Uani 1 1 d . . .
C2Q C -0.1349(5) 0.6805(3) 0.2953(2) 0.0596(14) Uani 1 1 d . . .
H2Q H -0.0877 0.6625 0.2724 0.072 Uiso 1 1 calc R . .
C3Q C -0.2156(5) 0.6404(3) 0.3128(3) 0.0671(16) Uani 1 1 d . . .
H3Q H -0.2223 0.5954 0.3011 0.081 Uiso 1 1 calc R . .
C4Q C -0.2841(5) 0.6640(3) 0.3461(3) 0.0695(17) Uani 1 1 d . . .
H4Q H -0.3358 0.6366 0.3590 0.083 Uiso 1 1 calc R . .
C5Q C -0.2767(6) 0.7296(4) 0.3607(3) 0.091(2) Uani 1 1 d . . .
H5Q H -0.3257 0.7467 0.3827 0.110 Uiso 1 1 calc R . .
C6Q C -0.1983(6) 0.7703(3) 0.3435(3) 0.085(2) Uani 1 1 d . . .
H6Q H -0.1948 0.8147 0.3535 0.102 Uiso 1 1 calc R . .
C1R C 0.0279(4) 0.7541(2) 0.2320(2) 0.0481(12) Uani 1 1 d . . .
C2R C 0.1257(5) 0.7416(3) 0.2380(3) 0.0731(17) Uani 1 1 d . . .
H2R H 0.1715 0.7578 0.2767 0.088 Uiso 1 1 calc R . .
C3R C 0.1596(6) 0.7052(3) 0.1876(3) 0.0806(19) Uani 1 1 d . . .
H3R H 0.2284 0.6980 0.1924 0.097 Uiso 1 1 calc R . .
C4R C 0.0919(5) 0.6799(3) 0.1310(3) 0.0671(16) Uani 1 1 d . . .
H4R H 0.1130 0.6541 0.0972 0.081 Uiso 1 1 calc R . .
C5R C -0.0059(5) 0.6924(3) 0.1244(3) 0.0629(15) Uani 1 1 d . . .
H5R H -0.0516 0.6757 0.0856 0.075 Uiso 1 1 calc R . .
C6R C -0.0393(5) 0.7294(3) 0.1739(2) 0.0567(14) Uani 1 1 d . . .
H6R H -0.1069 0.7379 0.1685 0.068 Uiso 1 1 calc R . .
O1S O 0.4323(9) 0.7936(6) 0.5274(5) 0.141(3) Uiso 0.50 1 d PD A 1
C1S C 0.5135(10) 0.8379(6) 0.5405(5) 0.141(3) Uiso 0.50 1 d PD A 1
C2S C 0.5942(12) 0.8660(8) 0.6009(5) 0.141(3) Uiso 0.50 1 d PD A 1
H2SA H 0.5629 0.8462 0.6281 0.211 Uiso 0.50 1 calc PR A 1
H2SB H 0.6091 0.9133 0.6185 0.211 Uiso 0.50 1 calc PR A 1
H2SC H 0.6624 0.8563 0.5948 0.211 Uiso 0.50 1 calc PR A 1
C3S C 0.5890(10) 0.8693(5) 0.5063(4) 0.141(3) Uiso 0.50 1 d PD A 1
H3SA H 0.5485 0.8587 0.4658 0.211 Uiso 0.50 1 calc PR A 1
H3SB H 0.6513 0.8525 0.5037 0.211 Uiso 0.50 1 calc PR A 1
H3SC H 0.6152 0.9168 0.5276 0.211 Uiso 0.50 1 calc PR A 1
N1S N 0.6687(10) 0.8863(5) 0.4913(4) 0.175(5) Uiso 0.50 1 d PRD A 2
C4S C 0.7544(11) 0.9005(11) 0.4743(8) 0.175(5) Uiso 0.50 1 d PD A 2
C5S C 0.8746(12) 0.9329(10) 0.4727(9) 0.175(5) Uiso 0.50 1 d PD A 2
H5SA H 0.9032 0.8996 0.4483 0.263 Uiso 0.50 1 calc PR A 2
H5SB H 0.9190 0.9533 0.5136 0.263 Uiso 0.50 1 calc PR A 2
H5SC H 0.8773 0.9661 0.4552 0.263 Uiso 0.50 1 calc PR A 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 P2 2.4604(11) . ?
Ag1 P1 2.4726(12) . ?
Ag1 Se1 2.7821(6) . ?
Ag1 Se2 2.8191(6) . ?
Ag1 Ag2 3.0985(5) . ?
Ag2 P3 2.4405(12) . ?
Ag2 Se1 2.6049(6) . ?
Ag2 Se2 2.6179(6) . ?
Se1 C1 1.925(5) . ?
Se2 C2 1.937(5) . ?
O1 C1 1.214(6) . ?
O2 C2 1.202(5) . ?
P1 C1D 1.819(5) . ?
P1 C1F 1.819(4) . ?
P1 C1E 1.828(4) . ?
P2 C1B 1.817(4) . ?
P2 C1A 1.826(4) . ?
P2 C1C 1.830(4) . ?
P3 C1I 1.811(5) . ?
P3 C1H 1.812(5) . ?
P3 C1G 1.821(5) . ?
C1 C11 1.507(6) . ?
C2 C21 1.476(7) . ?
C11 C16 1.369(7) . ?
C11 C12 1.386(6) . ?
C12 C13 1.376(7) . ?
C13 C14 1.357(7) . ?
C14 C15 1.365(8) . ?
C15 C16 1.390(7) . ?
C21 C22 1.363(7) . ?
C21 C26 1.378(7) . ?
C22 C23 1.422(8) . ?
C23 C24 1.319(9) . ?
C24 C25 1.371(9) . ?
C25 C26 1.373(8) . ?
C1A C2A 1.381(6) . ?
C1A C6A 1.391(6) . ?
C2A C3A 1.398(7) . ?
C3A C4A 1.382(7) . ?
C4A C5A 1.359(7) . ?
C5A C6A 1.375(7) . ?
C1B C2B 1.377(6) . ?
C1B C6B 1.381(6) . ?
C2B C3B 1.362(7) . ?
C3B C4B 1.365(8) . ?
C4B C5B 1.383(8) . ?
C5B C6B 1.386(7) . ?
C1C C6C 1.387(6) . ?
C1C C2C 1.389(6) . ?
C2C C3C 1.383(7) . ?
C3C C4C 1.370(8) . ?
C4C C5C 1.361(8) . ?
C5C C6C 1.381(7) . ?
C1D C2D 1.384(6) . ?
C1D C6D 1.385(6) . ?
C2D C3D 1.393(7) . ?
C3D C4D 1.342(7) . ?
C4D C5D 1.380(7) . ?
C5D C6D 1.360(7) . ?
C1E C2E 1.376(7) . ?
C1E C6E 1.377(6) . ?
C2E C3E 1.381(7) . ?
C3E C4E 1.355(7) . ?
C4E C5E 1.358(7) . ?
C5E C6E 1.392(7) . ?
C1F C2F 1.375(7) . ?
C1F C6F 1.399(7) . ?
C2F C3F 1.379(7) . ?
C3F C4F 1.383(10) . ?
C4F C5F 1.365(10) . ?
C5F C6F 1.363(8) . ?
C1G C2G 1.366(6) . ?
C1G C6G 1.393(6) . ?
C2G C3G 1.375(7) . ?
C3G C4G 1.374(8) . ?
C4G C5G 1.339(7) . ?
C5G C6G 1.392(7) . ?
C1H C2H 1.361(7) . ?
C1H C6H 1.371(7) . ?
C2H C3H 1.382(9) . ?
C3H C4H 1.332(11) . ?
C4H C5H 1.367(10) . ?
C5H C6H 1.406(8) . ?
C1I C6I 1.339(8) . ?
C1I C2I 1.354(7) . ?
C2I C3I 1.399(8) . ?
C3I C4I 1.346(9) . ?
C4I C5I 1.320(9) . ?
C5I C6I 1.395(9) . ?
Ag3 P5 2.4702(12) . ?
Ag3 P4 2.4729(14) . ?
Ag3 Se4 2.7267(6) . ?
Ag3 Se3 2.7900(7) . ?
Ag3 Ag4 2.9613(5) . ?
Ag4 P6 2.4346(14) . ?
Ag4 Se4 2.6229(8) . ?
Ag4 Se3 2.6347(7) . ?
Se3 C3 1.904(7) . ?
Se4 C4 1.932(6) . ?
P4 C1K 1.809(5) . ?
P4 C1J 1.816(6) . ?
P4 C1L 1.822(6) . ?
P5 C1N 1.817(5) . ?
P5 C1O 1.823(5) . ?
P5 C1M 1.840(5) . ?
P6 C1R 1.817(5) . ?
P6 C1Q 1.817(5) . ?
P6 C1P 1.826(6) . ?
O3 C3 1.203(7) . ?
O4 C4 1.201(6) . ?
C3 C31 1.520(8) . ?
C4 C41 1.504(7) . ?
C31 C36 1.358(9) . ?
C31 C32 1.361(9) . ?
C32 C33 1.355(10) . ?
C33 C34 1.346(11) . ?
C34 C35 1.303(10) . ?
C35 C36 1.385(10) . ?
C41 C42 1.345(7) . ?
C41 C46 1.392(7) . ?
C42 C43 1.398(8) . ?
C43 C44 1.383(9) . ?
C44 C45 1.380(9) . ?
C45 C46 1.375(8) . ?
C1J C6J 1.374(7) . ?
C1J C2J 1.393(7) . ?
C2J C3J 1.391(9) . ?
C3J C4J 1.349(9) . ?
C4J C5J 1.352(9) . ?
C5J C6J 1.375(9) . ?
C1K C6K 1.363(8) . ?
C1K C2K 1.367(8) . ?
C2K C3K 1.368(9) . ?
C3K C4K 1.331(12) . ?
C4K C5K 1.353(12) . ?
C5K C6K 1.392(9) . ?
C1L C6L 1.378(9) . ?
C1L C2L 1.379(9) . ?
C2L C3L 1.410(9) . ?
C3L C4L 1.354(14) . ?
C4L C5L 1.372(14) . ?
C5L C6L 1.377(9) . ?
C1M C6M 1.374(7) . ?
C1M C2M 1.374(7) . ?
C2M C3M 1.378(7) . ?
C3M C4M 1.366(8) . ?
C4M C5M 1.355(8) . ?
C5M C6M 1.388(7) . ?
C1N C6N 1.387(6) . ?
C1N C2N 1.393(6) . ?
C2N C3N 1.372(7) . ?
C3N C4N 1.381(7) . ?
C4N C5N 1.376(8) . ?
C5N C6N 1.372(7) . ?
C1O C6O 1.371(6) . ?
C1O C2O 1.381(7) . ?
C2O C3O 1.378(7) . ?
C3O C4O 1.383(8) . ?
C4O C5O 1.367(8) . ?
C5O C6O 1.380(7) . ?
C1P C2P 1.369(7) . ?
C1P C6P 1.395(7) . ?
C2P C3P 1.385(9) . ?
C3P C4P 1.355(9) . ?
C4P C5P 1.370(9) . ?
C5P C6P 1.367(8) . ?
C1Q C2Q 1.370(7) . ?
C1Q C6Q 1.394(8) . ?
C2Q C3Q 1.392(7) . ?
C3Q C4Q 1.342(8) . ?
C4Q C5Q 1.383(8) . ?
C5Q C6Q 1.377(8) . ?
C1R C2R 1.360(7) . ?
C1R C6R 1.404(7) . ?
C2R C3R 1.400(8) . ?
C3R C4R 1.377(8) . ?
C4R C5R 1.361(8) . ?
C5R C6R 1.387(7) . ?
O1S C1S 1.174(5) . ?
C1S C2S 1.516(5) . ?
C1S C3S 1.522(5) . ?
N1S C4S 1.217(5) . ?
C4S C5S 1.541(5) . ?
