#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506712.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_4506712
loop_
_publ_author_name
'Cheng, Ping-Shing'
'Marivel, Samipillai'
'Zang, Shuang-Quan'
'Gao, Guang-Gang'
'Mak, Thomas C. W.'
_publ_section_title
;
 Argentophilic Infinite Chain, Column, and Layer Structures Assembled with
 the Multinuclear Silver(I)--Phenylethynide Supramolecular Synthon
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4519
_journal_paper_doi               10.1021/cg300691n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C88 H68 Ag13 F6 N1 O12 S5'
_chemical_formula_sum            'C44 H34 Ag6.5 F3 N0.5 O6 S2.5'
_chemical_formula_weight         1504.02
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.192(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.168(7)
_cell_length_b                   14.390(3)
_cell_length_c                   19.492(4)
_cell_measurement_temperature    296(2)
_cell_volume                     9316(3)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_collection       APEX2(Bruker,2003)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART CCD APEX II'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99578
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.847
_exptl_absorpt_correction_T_max  0.6747
_exptl_absorpt_correction_T_min  0.4821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+74.2310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                6946
_reflns_number_total             8670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300691n_si_001.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C44 H34 Ag6.50 F3 N0.50 O6 S2.50'
_cod_database_code               4506712
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_group
Ag1 Ag 0.476733(13) 0.40407(4) 0.65602(3) 0.05371(14) Uani 1 1 d . .
Ag2 Ag 0.440222(16) 0.58855(4) 0.61990(3) 0.05626(14) Uani 1 1 d . .
Ag3 Ag 0.542723(15) 0.53507(3) 0.72291(3) 0.05325(14) Uani 1 1 d . .
Ag4 Ag 0.5000 0.69629(4) 0.7500 0.04729(16) Uani 1 2 d S .
Ag5 Ag 0.457310(18) 0.55520(4) 0.42339(3) 0.06579(16) Uani 1 1 d . .
Ag6 Ag 0.491703(13) 0.36581(3) 0.43914(2) 0.04776(12) Uani 1 1 d . .
Ag7 Ag 0.42124(11) 0.3530(2) 0.5036(2) 0.0575(13) Uani 0.51(3) 1 d P .
Ag7' Ag 0.4240(2) 0.3777(14) 0.5067(3) 0.1089(17) Uani 0.49(3) 1 d P .
C1 C 0.45997(17) 0.6093(4) 0.3085(3) 0.0441(13) Uani 1 1 d . .
C2 C 0.43423(17) 0.6675(4) 0.2989(3) 0.0438(13) Uani 1 1 d . .
C3 C 0.40429(12) 0.7380(3) 0.2860(2) 0.0523(15) Uani 1 1 d G .
C4 C 0.37206(16) 0.7393(4) 0.2214(2) 0.089(3) Uani 1 1 d G .
H4 H 0.3703 0.6947 0.1859 0.107 Uiso 1 1 calc R .
C5 C 0.34254(16) 0.8073(5) 0.2097(3) 0.122(4) Uani 1 1 d G .
H5 H 0.3210 0.8082 0.1665 0.147 Uiso 1 1 calc R .
C6 C 0.34524(17) 0.8740(4) 0.2627(4) 0.110(4) Uani 1 1 d G .
H6 H 0.3255 0.9195 0.2549 0.132 Uiso 1 1 calc R .
C7 C 0.37746(19) 0.8728(3) 0.3273(3) 0.086(3) Uani 1 1 d G .
H7 H 0.3793 0.9174 0.3628 0.103 Uiso 1 1 calc R .
C8 C 0.40699(14) 0.8048(3) 0.3389(2) 0.0615(17) Uani 1 1 d G .
H8 H 0.4286 0.8039 0.3822 0.074 Uiso 1 1 calc R .
C9 C 0.41569(17) 0.4336(4) 0.6041(3) 0.0483(14) Uani 1 1 d . .
C10 C 0.37954(18) 0.4444(4) 0.5813(3) 0.0466(13) Uani 1 1 d . .
C11 C 0.33676(9) 0.4579(3) 0.5583(2) 0.0504(15) Uani 1 1 d G .
C12 C 0.32115(14) 0.5475(3) 0.5515(3) 0.074(2) Uani 1 1 d G .
H12 H 0.3384 0.5983 0.5618 0.088 Uiso 1 1 calc R .
C13 C 0.27974(15) 0.5610(3) 0.5293(3) 0.097(3) Uani 1 1 d G .
H13 H 0.2693 0.6209 0.5247 0.117 Uiso 1 1 calc R .
C14 C 0.25393(9) 0.4850(4) 0.5139(3) 0.088(3) Uani 1 1 d G .
H14 H 0.2262 0.4940 0.4990 0.106 Uiso 1 1 calc R .
C15 C 0.26953(12) 0.3954(4) 0.5207(3) 0.084(3) Uani 1 1 d G .
H15 H 0.2523 0.3445 0.5103 0.101 Uiso 1 1 calc R .
C16 C 0.31094(13) 0.3819(3) 0.5429(3) 0.0670(19) Uani 1 1 d G .
H16 H 0.3214 0.3219 0.5474 0.080 Uiso 1 1 calc R .
C17 C 0.43557(19) 0.6617(4) 0.7198(3) 0.0495(14) Uani 1 1 d . .
C18 C 0.40895(19) 0.7184(4) 0.7033(3) 0.0472(14) Uani 1 1 d . .
C19 C 0.37851(13) 0.7879(3) 0.6861(3) 0.0541(16) Uani 1 1 d G .
C20 C 0.38743(18) 0.8756(3) 0.6656(3) 0.084(3) Uani 1 1 d G .
H20 H 0.4130 0.8882 0.6638 0.100 Uiso 1 1 calc R .
C21 C 0.3581(3) 0.9445(3) 0.6478(3) 0.120(5) Uani 1 1 d G .
H21 H 0.3641 1.0032 0.6341 0.145 Uiso 1 1 calc R .
C22 C 0.3198(2) 0.9257(5) 0.6505(4) 0.135(6) Uani 1 1 d G .
H22 H 0.3002 0.9718 0.6386 0.162 Uiso 1 1 calc R .
C23 C 0.31092(13) 0.8380(6) 0.6710(4) 0.126(4) Uani 1 1 d G .
H23 H 0.2853 0.8255 0.6728 0.151 Uiso 1 1 calc R .
C24 C 0.34026(15) 0.7692(4) 0.6888(3) 0.088(3) Uani 1 1 d G .
H24 H 0.3343 0.7105 0.7025 0.106 Uiso 1 1 calc R .
C25 C 0.43110(17) 0.4026(4) 0.3967(3) 0.0448(13) Uani 1 1 d . .
C26 C 0.39510(17) 0.4142(4) 0.3665(3) 0.0435(13) Uani 1 1 d . .
C27 C 0.35347(9) 0.4294(3) 0.3269(2) 0.0492(14) Uani 1 1 d G .
C28 C 0.32375(13) 0.3962(4) 0.3531(3) 0.080(2) Uani 1 1 d G .
H28 H 0.3308 0.3624 0.3961 0.096 Uiso 1 1 calc R .
C29 C 0.28344(12) 0.4136(5) 0.3150(3) 0.117(4) Uani 1 1 d G .
H29 H 0.2636 0.3914 0.3325 0.140 Uiso 1 1 calc R .
C30 C 0.27284(10) 0.4642(5) 0.2507(3) 0.101(3) Uani 1 1 d G .
H30 H 0.2459 0.4758 0.2252 0.121 Uiso 1 1 calc R .
C31 C 0.30257(14) 0.4974(4) 0.2245(2) 0.082(2) Uani 1 1 d G .
H31 H 0.2955 0.5312 0.1815 0.098 Uiso 1 1 calc R .
C32 C 0.34288(12) 0.4800(4) 0.2626(2) 0.0637(18) Uani 1 1 d G .
H32 H 0.3628 0.5022 0.2451 0.076 Uiso 1 1 calc R .
C33 C 0.44579(18) 0.6428(4) 0.5113(3) 0.0441(13) Uani 1 1 d . .
C34 C 0.41096(18) 0.6685(4) 0.4875(3) 0.0449(13) Uani 1 1 d . .
C35 C 0.37069(10) 0.7028(3) 0.4587(2) 0.0470(13) Uani 1 1 d G .
C36 C 0.35984(13) 0.7810(3) 0.4898(2) 0.070(2) Uani 1 1 d G .
H36 H 0.3784 0.8088 0.5301 0.084 Uiso 1 1 calc R .
C37 C 0.32128(16) 0.8175(4) 0.4608(3) 0.096(3) Uani 1 1 d G .
H37 H 0.3140 0.8698 0.4817 0.115 Uiso 1 1 calc R .
C38 C 0.29356(12) 0.7759(5) 0.4007(3) 0.103(3) Uani 1 1 d G .
H38 H 0.2678 0.8004 0.3813 0.123 Uiso 1 1 calc R .
C39 C 0.30440(12) 0.6978(4) 0.3695(3) 0.104(3) Uani 1 1 d G .
H39 H 0.2859 0.6699 0.3292 0.124 Uiso 1 1 calc R .
C40 C 0.34297(14) 0.6612(3) 0.3985(3) 0.074(2) Uani 1 1 d G .
H40 H 0.3502 0.6089 0.3776 0.089 Uiso 1 1 calc R .
O1 O 0.3930(2) 0.0744(6) 0.4997(5) 0.135(3) Uani 1 1 d . .
O2 O 0.3361(2) 0.1298(6) 0.5297(4) 0.112(2) Uani 1 1 d . .
O3 O 0.3734(2) 0.2326(5) 0.4805(4) 0.122(3) Uani 1 1 d U .
S1 S 0.36179(6) 0.13957(15) 0.48723(11) 0.0698(5) Uani 1 1 d . .
C41 C 0.3294(3) 0.1148(7) 0.3972(6) 0.090(3) Uani 1 1 d . .
F1 F 0.29823(19) 0.1703(5) 0.3770(4) 0.132(2) Uani 1 1 d . .
F2 F 0.3144(2) 0.0302(5) 0.3912(4) 0.155(3) Uani 1 1 d . .
F3 F 0.3474(3) 0.1227(8) 0.3496(4) 0.180(4) Uani 1 1 d . .
O4 O 0.5028(3) 0.8387(6) 0.8194(5) 0.073(3) Uani 0.554(10) 1 d P 1
S2 S 0.49220(10) 0.8267(3) 0.8879(2) 0.0549(14) Uani 0.554(10) 1 d P 1
O4' O 0.4984(4) 0.7743(8) 0.8606(6) 0.065(4) Uani 0.446(10) 1 d P 2
S2' S 0.49847(14) 0.8789(4) 0.8656(2) 0.0577(18) Uani 0.446(10) 1 d P 2
C42 C 0.5276(2) 0.9014(5) 0.9546(4) 0.072(2) Uani 1 1 d . .
H42A H 0.5213 0.9011 0.9989 0.086 Uiso 1 1 calc R 1
H42B H 0.5257 0.9637 0.9361 0.086 Uiso 1 1 calc R 1
H42C H 0.5545 0.8787 0.9639 0.086 Uiso 1 1 calc R 1
C43 C 0.4492(3) 0.8969(8) 0.8768(5) 0.103(3) Uani 1 1 d . .
H43A H 0.4259 0.8671 0.8438 0.123 Uiso 1 1 calc R 1
H43B H 0.4530 0.9563 0.8576 0.123 Uiso 1 1 calc R 1
H43C H 0.4454 0.9052 0.9230 0.123 Uiso 1 1 calc R 1
O5 O 0.4984(3) 0.1183(6) 0.6111(5) 0.103(2) Uani 0.50 1 d PU .
O6 O 0.4712(3) 0.2365(6) 0.5322(4) 0.050(2) Uani 0.50 1 d P .
O7 O 0.4666(3) 0.2263(7) 0.6403(6) 0.074(3) Uani 0.50 1 d PU .
N1 N 0.4785(3) 0.2002(7) 0.5876(7) 0.057(3) Uani 0.50 1 d PU .
O8 O 0.4677(5) 0.129(2) 0.7210(14) 0.188(9) Uani 0.50 1 d PDU .
S3 S 0.5064(2) 0.1358(4) 0.7053(3) 0.1022(16) Uani 0.50 1 d PD .
C44 C 0.4984(3) 0.1183(6) 0.6111(5) 0.103(2) Uani 0.50 1 d P .
C45 C 0.5413(5) 0.0643(11) 0.7728(10) 0.098(7) Uani 0.50 1 d PD .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C9 Ag1 C1 168.4(2) . 5_666
C9 Ag1 O7 93.7(3) . .
C1 Ag1 O7 92.2(3) 5_666 .
C9 Ag1 Ag7' 47.9(2) . .
C1 Ag1 Ag7' 124.85(18) 5_666 .
O7 Ag1 Ag7' 74.7(5) . .
C9 Ag1 Ag2 53.24(18) . .
C1 Ag1 Ag2 119.49(16) 5_666 .
O7 Ag1 Ag2 146.6(3) . .
Ag7' Ag1 Ag2 78.1(4) . .
C9 Ag1 Ag3 128.18(18) . .
C1 Ag1 Ag3 47.13(16) 5_666 .
O7 Ag1 Ag3 138.1(3) . .
Ag7' Ag1 Ag3 132.5(4) . .
Ag2 Ag1 Ag3 75.26(2) . .
C9 Ag1 Ag7 49.79(18) . .
C1 Ag1 Ag7 124.30(17) 5_666 .
O7 Ag1 Ag7 68.2(3) . .
Ag7' Ag1 Ag7 6.5(4) . .
Ag2 Ag1 Ag7 83.98(7) . .
Ag3 Ag1 Ag7 137.98(7) . .
C9 Ag1 Ag5 120.94(17) . 5_666
C1 Ag1 Ag5 47.87(16) 5_666 5_666
O7 Ag1 Ag5 102.4(2) . 5_666
Ag7' Ag1 Ag5 82.37(17) . 5_666
Ag2 Ag1 Ag5 92.71(2) . 5_666
Ag3 Ag1 Ag5 60.722(19) . 5_666
Ag7 Ag1 Ag5 84.72(7) . 5_666
C9 Ag1 Ag3 78.85(16) . 2_656
C1 Ag1 Ag3 105.35(16) 5_666 2_656
O7 Ag1 Ag3 127.1(2) . 2_656
Ag7' Ag1 Ag3 125.5(2) . 2_656
Ag2 Ag1 Ag3 58.086(18) . 2_656
Ag3 Ag1 Ag3 68.39(2) . 2_656
Ag7 Ag1 Ag3 128.49(7) . 2_656
Ag5 Ag1 Ag3 126.49(2) 5_666 2_656
C17 Ag2 C33 132.7(2) . .
C17 Ag2 C9 114.9(2) . .
C33 Ag2 C9 109.5(2) . .
C17 Ag2 C34 120.7(2) . .
C33 Ag2 C34 26.67(18) . .
C9 Ag2 C34 105.6(2) . .
C17 Ag2 Ag1 111.33(16) . .
C33 Ag2 Ag1 111.18(14) . .
C9 Ag2 Ag1 44.98(15) . .
C34 Ag2 Ag1 127.89(13) . .
C17 Ag2 Ag3 45.04(16) . 2_656
C33 Ag2 Ag3 163.95(15) . 2_656
C9 Ag2 Ag3 80.48(15) . 2_656
C34 Ag2 Ag3 164.47(12) . 2_656
Ag1 Ag2 Ag3 66.465(18) . 2_656
C17 Ag2 Ag6 120.77(16) . 5_666
C33 Ag2 Ag6 43.30(15) . 5_666
C9 Ag2 Ag6 116.77(14) . 5_666
C34 Ag2 Ag6 69.36(12) . 5_666
Ag1 Ag2 Ag6 87.10(2) . 5_666
Ag3 Ag2 Ag6 121.25(2) 2_656 5_666
C17 Ag2 Ag4 44.84(16) . .
C33 Ag2 Ag4 109.71(15) . .
C9 Ag2 Ag4 133.67(15) . .
C34 Ag2 Ag4 120.52(13) . .
Ag1 Ag2 Ag4 97.46(2) . .
Ag3 Ag2 Ag4 56.408(18) 2_656 .
Ag6 Ag2 Ag4 78.29(2) 5_666 .
C17 Ag3 C1 160.2(2) 2_656 5_666
C17 Ag3 Ag4 48.92(17) 2_656 .
C1 Ag3 Ag4 147.44(15) 5_666 .
C17 Ag3 Ag1 150.49(16) 2_656 .
C1 Ag3 Ag1 45.81(15) 5_666 .
Ag4 Ag3 Ag1 102.27(2) . .
C17 Ag3 Ag2 48.48(16) 2_656 2_656
C1 Ag3 Ag2 120.54(15) 5_666 2_656
Ag4 Ag3 Ag2 63.543(14) . 2_656
Ag1 Ag3 Ag2 118.52(2) . 2_656
C17 Ag3 Ag5 136.08(16) 2_656 5_666
C1 Ag3 Ag5 49.92(15) 5_666 5_666
Ag4 Ag3 Ag5 130.62(2) . 5_666
Ag1 Ag3 Ag5 64.318(19) . 5_666
Ag2 Ag3 Ag5 165.69(2) 2_656 5_666
C17 Ag3 Ag1 103.77(16) 2_656 2_656
C1 Ag3 Ag1 69.47(15) 5_666 2_656
Ag4 Ag3 Ag1 94.93(2) . 2_656
Ag1 Ag3 Ag1 68.16(2) . 2_656
Ag2 Ag3 Ag1 55.45(2) 2_656 2_656
Ag5 Ag3 Ag1 118.77(2) 5_666 2_656
C17 Ag3 Ag6 94.96(17) 2_656 5_666
C1 Ag3 Ag6 100.12(15) 5_666 5_666
Ag4 Ag3 Ag6 77.327(18) . 5_666
Ag1 Ag3 Ag6 82.26(2) . 5_666
Ag2 Ag3 Ag6 138.25(2) 2_656 5_666
Ag5 Ag3 Ag6 54.53(2) 5_666 5_666
Ag1 Ag3 Ag6 147.22(2) 2_656 5_666
C17 Ag4 C17 153.9(3) . 2_656
C17 Ag4 O4 100.9(3) . .
C17 Ag4 O4 101.0(3) 2_656 .
C17 Ag4 O4 101.0(3) . 2_656
C17 Ag4 O4 100.9(3) 2_656 2_656
O4 Ag4 O4 65.7(5) . 2_656
C17 Ag4 O4' 91.1(3) . .
C17 Ag4 O4' 100.8(3) 2_656 .
O4 Ag4 O4' 30.1(3) . .
O4 Ag4 O4' 95.4(4) 2_656 .
C17 Ag4 O4' 100.8(3) . 2_656
C17 Ag4 O4' 91.1(3) 2_656 2_656
O4 Ag4 O4' 95.4(4) . 2_656
O4 Ag4 O4' 30.1(3) 2_656 2_656
O4' Ag4 O4' 125.4(5) . 2_656
C17 Ag4 Ag3 47.16(17) . 2_656
C17 Ag4 Ag3 108.61(17) 2_656 2_656
O4 Ag4 Ag3 120.0(2) . 2_656
O4 Ag4 Ag3 147.4(3) 2_656 2_656
O4' Ag4 Ag3 92.5(3) . 2_656
O4' Ag4 Ag3 133.6(3) 2_656 2_656
C17 Ag4 Ag3 108.61(17) . .
C17 Ag4 Ag3 47.16(17) 2_656 .
O4 Ag4 Ag3 147.4(3) . .
O4 Ag4 Ag3 120.0(2) 2_656 .
O4' Ag4 Ag3 133.6(3) . .
O4' Ag4 Ag3 92.5(3) 2_656 .
Ag3 Ag4 Ag3 74.01(3) 2_656 .
C17 Ag4 Ag2 46.53(16) . .
C17 Ag4 Ag2 117.62(16) 2_656 .
O4 Ag4 Ag2 139.6(3) . .
O4 Ag4 Ag2 94.2(3) 2_656 .
O4' Ag4 Ag2 137.7(3) . .
O4' Ag4 Ag2 73.5(3) 2_656 .
Ag3 Ag4 Ag2 60.049(19) 2_656 .
Ag3 Ag4 Ag2 72.92(2) . .
C17 Ag4 Ag2 117.62(16) . 2_656
C17 Ag4 Ag2 46.53(16) 2_656 2_656
O4 Ag4 Ag2 94.2(3) . 2_656
O4 Ag4 Ag2 139.6(3) 2_656 2_656
O4' Ag4 Ag2 73.5(3) . 2_656
O4' Ag4 Ag2 137.7(3) 2_656 2_656
Ag3 Ag4 Ag2 72.92(2) 2_656 2_656
Ag3 Ag4 Ag2 60.049(19) . 2_656
Ag2 Ag4 Ag2 120.46(3) . 2_656
C33 Ag5 C25 121.8(2) . .
C33 Ag5 C1 126.6(2) . .
C25 Ag5 C1 103.1(2) . .
C33 Ag5 Ag6 45.48(15) . 5_666
C25 Ag5 Ag6 129.67(14) . 5_666
C1 Ag5 Ag6 121.95(14) . 5_666
C33 Ag5 Ag6 127.04(15) . .
C25 Ag5 Ag6 44.42(14) . .
C1 Ag5 Ag6 104.80(14) . .
Ag6 Ag5 Ag6 99.01(2) 5_666 .
C33 Ag5 Ag3 166.21(15) . 5_666
C25 Ag5 Ag3 62.17(14) . 5_666
C1 Ag5 Ag3 43.45(14) . 5_666
Ag6 Ag5 Ag3 144.38(3) 5_666 5_666
Ag6 Ag5 Ag3 65.799(18) . 5_666
C33 Ag5 Ag1 126.48(15) . 5_666
C25 Ag5 Ag1 110.54(14) . 5_666
C1 Ag5 Ag1 40.70(14) . 5_666
Ag6 Ag5 Ag1 92.75(2) 5_666 5_666
Ag6 Ag5 Ag1 83.31(2) . 5_666
Ag3 Ag5 Ag1 54.959(17) 5_666 5_666
C25 Ag6 C33 168.3(2) . 5_666
C25 Ag6 O4' 104.1(3) . 6_565
C33 Ag6 O4' 86.6(3) 5_666 6_565
C25 Ag6 Ag5 120.27(16) . 5_666
C33 Ag6 Ag5 50.56(15) 5_666 5_666
O4' Ag6 Ag5 134.3(3) 6_565 5_666
C25 Ag6 S2 102.92(18) . 6_565
C33 Ag6 S2 88.78(17) 5_666 6_565
O4' Ag6 S2 19.2(2) 6_565 6_565
Ag5 Ag6 S2 127.36(7) 5_666 6_565
C25 Ag6 Ag5 52.75(17) . .
C33 Ag6 Ag5 115.72(16) 5_666 .
O4' Ag6 Ag5 140.4(3) 6_565 .
Ag5 Ag6 Ag5 80.99(2) 5_666 .
S2 Ag6 Ag5 151.54(7) 6_565 .
C25 Ag6 Ag2 128.52(16) . 5_666
C33 Ag6 Ag2 49.58(16) 5_666 5_666
O4' Ag6 Ag2 73.1(3) 6_565 5_666
Ag5 Ag6 Ag2 86.62(2) 5_666 5_666
S2 Ag6 Ag2 88.94(7) 6_565 5_666
Ag5 Ag6 Ag2 96.17(2) . 5_666
C25 Ag6 Ag7' 47.35(18) . .
C33 Ag6 Ag7' 130.35(19) 5_666 .
O4' Ag6 Ag7' 122.0(5) 6_565 .
Ag5 Ag6 Ag7' 85.1(2) 5_666 .
S2 Ag6 Ag7' 106.8(4) 6_565 .
Ag5 Ag6 Ag7' 69.3(4) . .
Ag2 Ag6 Ag7' 164.2(4) 5_666 .
C25 Ag6 Ag7 48.18(17) . .
C33 Ag6 Ag7 131.35(17) 5_666 .
O4' Ag6 Ag7 115.5(3) 6_565 .
Ag5 Ag6 Ag7 89.02(7) 5_666 .
S2 Ag6 Ag7 100.05(10) 6_565 .
Ag5 Ag6 Ag7 75.24(6) . .
Ag2 Ag6 Ag7 170.90(7) 5_666 .
Ag7' Ag6 Ag7 6.7(4) . .
C25 Ag6 Ag3 60.46(16) . 5_666
C33 Ag6 Ag3 117.70(16) 5_666 5_666
O4' Ag6 Ag3 81.2(3) 6_565 5_666
Ag5 Ag6 Ag3 129.00(2) 5_666 5_666
S2 Ag6 Ag3 97.03(7) 6_565 5_666
Ag5 Ag6 Ag3 59.673(16) . 5_666
Ag2 Ag6 Ag3 68.498(19) 5_666 5_666
Ag7' Ag6 Ag3 106.99(15) . 5_666
Ag7 Ag6 Ag3 108.60(6) . 5_666
C25 Ag7 C9 132.3(3) . .
C25 Ag7 O3 111.2(3) . .
C9 Ag7 O3 105.9(3) . .
C25 Ag7 O6 96.3(3) . .
C9 Ag7 O6 114.5(3) . .
O3 Ag7 O6 87.3(3) . .
C25 Ag7 C26 27.11(19) . .
C9 Ag7 C26 125.3(2) . .
O3 Ag7 C26 93.5(3) . .
O6 Ag7 C26 117.0(3) . .
C25 Ag7 Ag1 124.0(2) . .
C9 Ag7 Ag1 43.11(16) . .
O3 Ag7 Ag1 123.4(2) . .
O6 Ag7 Ag1 75.7(2) . .
C26 Ag7 Ag1 142.31(18) . .
C25 Ag7 Ag6 41.76(16) . .
C9 Ag7 Ag6 127.0(2) . .
O3 Ag7 Ag6 125.3(3) . .
O6 Ag7 Ag6 60.6(2) . .
C26 Ag7 Ag6 68.69(15) . .
Ag1 Ag7 Ag6 92.24(10) . .
C9 Ag7' C25 149.1(10) . .
C9 Ag7' O6 112.9(4) . .
C25 Ag7' O6 92.4(4) . .
C9 Ag7' C26 135.8(6) . .
C25 Ag7' C26 27.5(2) . .
O6 Ag7' C26 111.2(4) . .
C9 Ag7' C10 27.0(2) . .
C25 Ag7' C10 137.1(6) . .
O6 Ag7' C10 130.1(5) . .
C26 Ag7' C10 113.7(3) . .
C9 Ag7' Ag1 45.8(2) . .
C25 Ag7' Ag1 133.7(5) . .
O6 Ag7' Ag1 75.6(2) . .
C26 Ag7' Ag1 155.6(8) . .
C10 Ag7' Ag1 72.6(2) . .
C9 Ag7' Ag6 137.7(6) . .
C25 Ag7' Ag6 42.57(17) . .
O6 Ag7' Ag6 59.8(2) . .
C26 Ag7' Ag6 69.90(17) . .
C10 Ag7' Ag6 159.4(8) . .
Ag1 Ag7' Ag6 96.1(2) . .
C2 C1 Ag1 140.6(5) . 5_666
C2 C1 Ag3 131.8(5) . 5_666
Ag1 C1 Ag3 87.1(2) 5_666 5_666
C2 C1 Ag5 96.5(4) . .
Ag1 C1 Ag5 91.4(2) 5_666 .
Ag3 C1 Ag5 86.6(2) 5_666 .
C1 C2 C3 178.2(6) . .
C4 C3 C8 120.0 . .
C4 C3 C2 120.3(4) . .
C8 C3 C2 119.7(4) . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C8 C7 C6 120.0 . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C3 120.0 . .
C7 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
C10 C9 Ag1 171.6(6) . .
C10 C9 Ag7' 98.8(5) . .
Ag1 C9 Ag7' 86.3(3) . .
C10 C9 Ag7 97.0(4) . .
Ag1 C9 Ag7 87.1(2) . .
Ag7' C9 Ag7 8.3(5) . .
C10 C9 Ag2 102.7(5) . .
Ag1 C9 Ag2 81.8(2) . .
Ag7' C9 Ag2 108.3(6) . .
Ag7 C9 Ag2 116.6(3) . .
C9 C10 C11 176.9(6) . .
C9 C10 Ag7' 54.3(4) . .
C11 C10 Ag7' 128.8(4) . .
C12 C11 C16 120.0 . .
C12 C11 C10 119.7(4) . .
C16 C11 C10 120.3(4) . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 120.0 . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
C18 C17 Ag3 145.9(5) . 2_656
C18 C17 Ag4 124.1(5) . .
Ag3 C17 Ag4 83.9(2) 2_656 .
C18 C17 Ag2 110.8(5) . .
Ag3 C17 Ag2 86.5(2) 2_656 .
Ag4 C17 Ag2 88.6(2) . .
C17 C18 C19 177.6(7) . .
C20 C19 C24 120.0 . .
C20 C19 C18 118.9(4) . .
C24 C19 C18 121.1(4) . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24 120.0 . .
C19 C24 H24 120.0 . .
C26 C25 Ag6 171.7(5) . .
C26 C25 Ag7' 93.4(4) . .
Ag6 C25 Ag7' 90.1(2) . .
C26 C25 Ag7 92.2(4) . .
Ag6 C25 Ag7 90.1(2) . .
Ag7' C25 Ag7 9.0(5) . .
C26 C25 Ag5 104.3(4) . .
Ag6 C25 Ag5 82.8(2) . .
Ag7' C25 Ag5 95.5(6) . .
Ag7 C25 Ag5 104.4(2) . .
C25 C26 C27 176.4(6) . .
C25 C26 Ag7' 59.1(4) . .
C27 C26 Ag7' 124.5(4) . .
C25 C26 Ag7 60.7(4) . .
C27 C26 Ag7 123.0(4) . .
Ag7' C26 Ag7 7.9(4) . .
C28 C27 C32 120.0 . .
C28 C27 C26 120.7(4) . .
C32 C27 C26 119.3(4) . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
C34 C33 Ag6 165.2(5) . 5_666
C34 C33 Ag5 106.8(4) . .
Ag6 C33 Ag5 84.0(2) 5_666 .
C34 C33 Ag2 94.2(4) . .
Ag6 C33 Ag2 87.1(2) 5_666 .
Ag5 C33 Ag2 126.2(3) . .
C33 C34 C35 177.3(6) . .
C33 C34 Ag2 59.1(4) . .
C35 C34 Ag2 122.7(4) . .
C36 C35 C40 120.0 . .
C36 C35 C34 119.1(4) . .
C40 C35 C34 120.8(4) . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 C35 120.0 . .
C39 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
S1 O3 Ag7 152.4(5) . .
O1 S1 O3 114.4(5) . .
O1 S1 O2 116.5(5) . .
O3 S1 O2 113.9(5) . .
O1 S1 C41 104.3(5) . .
O3 S1 C41 102.0(5) . .
O2 S1 C41 103.3(5) . .
F3 C41 F1 106.9(10) . .
F3 C41 F2 107.1(10) . .
F1 C41 F2 105.4(9) . .
F3 C41 S1 112.6(8) . .
F1 C41 S1 112.0(7) . .
F2 C41 S1 112.3(8) . .
S2 O4 Ag4 114.6(5) . .
O4 S2 C43 106.1(6) . .
O4 S2 C42 104.7(5) . .
C43 S2 C42 96.1(5) . .
O4 S2 Ag6 116.0(4) . 6_566
C43 S2 Ag6 118.5(4) . 6_566
C42 S2 Ag6 113.0(3) . 6_566
S2' O4' Ag4 121.1(6) . .
S2' O4' Ag6 137.4(7) . 6_566
Ag4 O4' Ag6 101.3(4) . 6_566
S2 C42 H42A 109.5 . .
S2 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
S2 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
S2 C43 H43A 109.5 . .
S2 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
S2 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N1 O6 Ag7 117.6(7) . .
N1 O6 Ag7' 118.1(7) . .
Ag7 O6 Ag7' 7.1(4) . .
N1 O7 Ag1 108.4(7) . .
O6 N1 O7 125.9(11) . .
O6 N1 O5 129.6(11) . .
O7 N1 O5 104.4(11) . .
C45 O8 S3 94(2) 2_656 2_656
C45 O8 S3 115(2) 2_656 .
S3 O8 S3 83.1(11) 2_656 .
O8 S3 O8 96.5(11) 2_656 .
O8 S3 C45 34.0(11) 2_656 .
O8 S3 C45 105.2(12) . .
O8 S3 S3 49.9(5) 2_656 2_656
O8 S3 S3 47.1(10) . 2_656
C45 S3 S3 69.3(8) . 2_656
O8 S3 C45 92.9(10) 2_656 2_656
O8 S3 C45 25.3(12) . 2_656
C45 S3 C45 88.3(10) . 2_656
S3 S3 C45 52.3(5) 2_656 2_656
O8 C45 S3 52.4(15) 2_656 .
O8 C45 S3 39.4(13) 2_656 2_656
S3 C45 S3 58.4(6) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C9 2.094(6) .
Ag1 C1 2.112(6) 5_666
Ag1 O7 2.587(10) .
Ag1 Ag7' 2.916(7) .
Ag1 Ag2 2.9321(9) .
Ag1 Ag3 2.9411(8) .
Ag1 Ag7 3.060(4) .
Ag1 Ag5 3.2373(9) 5_666
Ag1 Ag3 3.2638(8) 2_656
Ag2 C17 2.267(6) .
Ag2 C33 2.324(6) .
Ag2 C9 2.374(6) .
Ag2 C34 2.702(6) .
Ag2 Ag3 3.0219(9) 2_656
Ag2 Ag6 3.0493(8) 5_666
Ag2 Ag4 3.1224(7) .
Ag3 C17 2.142(6) 2_656
Ag3 C1 2.159(6) 5_666
Ag3 Ag4 2.9052(8) .
Ag3 Ag2 3.0219(9) 2_656
Ag3 Ag5 3.1333(9) 5_666
Ag3 Ag1 3.2638(8) 2_656
Ag3 Ag6 3.3110(9) 5_666
Ag4 C17 2.202(6) .
Ag4 C17 2.202(6) 2_656
Ag4 O4 2.439(9) .
Ag4 O4 2.439(9) 2_656
Ag4 O4' 2.447(11) .
Ag4 O4' 2.447(11) 2_656
Ag4 Ag3 2.9052(8) 2_656
Ag4 Ag2 3.1224(7) 2_656
Ag5 C33 2.268(6) .
Ag5 C25 2.372(6) .
Ag5 C1 2.402(6) .
Ag5 Ag6 2.9204(8) 5_666
Ag5 Ag6 2.9563(9) .
Ag5 Ag3 3.1333(9) 5_666
Ag5 Ag1 3.2373(9) 5_666
Ag6 C25 2.085(6) .
Ag6 C33 2.094(6) 5_666
Ag6 O4' 2.589(10) 6_565
Ag6 Ag5 2.9204(8) 5_666
Ag6 S2 2.946(5) 6_565
Ag6 Ag2 3.0493(8) 5_666
Ag6 Ag7' 3.082(5) .
Ag6 Ag7 3.131(4) .
Ag6 Ag3 3.3110(9) 5_666
Ag7 C25 2.333(7) .
Ag7 C9 2.340(7) .
Ag7 O3 2.353(7) .
Ag7 O6 2.359(8) .
Ag7 C26 2.674(7) .
Ag7' C9 2.168(10) .
Ag7' C25 2.267(8) .
Ag7' O6 2.567(16) .
Ag7' C26 2.637(7) .
Ag7' C10 2.640(9) .
C1 C2 1.202(8) .
C1 Ag1 2.112(6) 5_666
C1 Ag3 2.159(6) 5_666
C2 C3 1.424(6) .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 C8 1.3900 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.211(8) .
C10 C11 1.435(7) .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.203(8) .
C17 Ag3 2.142(6) 2_656
C18 C19 1.423(7) .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.220(8) .
C26 C27 1.429(6) .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 C31 1.3900 .
C30 H30 0.9300 .
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.216(8) .
C33 Ag6 2.094(6) 5_666
C34 C35 1.429(7) .
C35 C36 1.3900 .
C35 C40 1.3900 .
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 H40 0.9300 .
O1 S1 1.404(7) .
O2 S1 1.419(7) .
O3 S1 1.419(7) .
S1 C41 1.786(10) .
C41 F3 1.289(12) .
C41 F1 1.308(11) .
C41 F2 1.315(11) .
O4 S2 1.510(10) .
S2 C43 1.772(9) .
S2 C42 1.827(8) .
S2 Ag6 2.946(5) 6_566
O4' S2' 1.508(13) .
O4' Ag6 2.589(10) 6_566
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
O5 N1 1.370(13) .
O6 N1 1.151(13) .
O7 N1 1.286(15) .
O8 C45 1.01(3) 2_656
O8 S3 1.43(2) 2_656
O8 S3 1.493(10) .
S3 O8 1.43(2) 2_656
S3 C45 1.800(9) .
S3 S3 1.938(11) 2_656
S3 C45 2.13(2) 2_656
C45 O8 1.01(3) 2_656
C45 S3 2.13(2) 2_656
