#------------------------------------------------------------------------------
#$Date: 2017-06-14 05:12:32 +0300 (Wed, 14 Jun 2017) $
#$Revision: 197787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/84/7228460.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_7228460
loop_
_publ_author_name
'Hu, Ting'
'Li, Yu-Hang'
'Kuang, Xiao-Fei'
'Lu, Can-Zhong'
_publ_section_title
;
 Synthesis and characterization of polyoxometalate-based silver(i)
 phenylethynide compounds with antibacterial and antifungal activities
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00180K
_journal_year                    2017
_chemical_formula_sum            'C37 H32 Ag5 F3 O5 S3'
_chemical_formula_weight         1249.16
_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
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.198(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.174(4)
_cell_length_b                   8.3649(5)
_cell_length_c                   32.717(4)
_cell_measurement_reflns_used    2102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6370
_cell_measurement_theta_min      3.1790
_cell_volume                     8281.2(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            15821
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54037
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.000010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                4323
_reflns_number_total             7273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00180k2.cif
_cod_data_source_block           1
_cod_original_cell_volume        8281.1(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7228460
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 0.27294(2) 0.85069(6) 0.96908(2) 0.0501(2) Uani 1 1 d . . 1
Ag3 Ag 0.20986(2) 1.14551(6) 0.95799(2) 0.0504(2) Uani 1 1 d . . 1
Ag2 Ag 0.30606(2) 1.18515(7) 0.97118(2) 0.0577(2) Uani 1 1 d . . 1
Ag4 Ag 0.17544(2) 0.81188(7) 0.94444(2) 0.0570(2) Uani 1 1 d . . 1
Ag5 Ag 0.24141(3) 0.49453(7) 0.95120(3) 0.0846(3) Uani 1 1 d . . 1
C17 C 0.1773(3) 1.0394(8) 0.9938(3) 0.046(2) Uani 1 1 d . . 1
C18 C 0.1470(3) 0.9886(8) 0.9999(3) 0.047(2) Uani 1 1 d . A 1
C19 C 0.10714(16) 0.9333(6) 1.0026(2) 0.048(2) Uani 1 1 d G A 1
C24 C 0.0764(2) 0.8469(7) 0.96723(18) 0.070(3) Uani 1 1 d G A 1
H24 H 0.0810 0.8296 0.9414 0.084 Uiso 1 1 calc R A 1
C23 C 0.03883(19) 0.7864(6) 0.9705(2) 0.087(3) Uani 1 1 d G A 1
H23 H 0.0183 0.7286 0.9469 0.104 Uiso 1 1 calc R A 1
C22 C 0.03197(18) 0.8122(7) 1.0091(3) 0.098(4) Uani 1 1 d G A 1
H22 H 0.0068 0.7717 1.0113 0.117 Uiso 1 1 calc R A 1
C21 C 0.0627(3) 0.8986(8) 1.0445(2) 0.106(4) Uani 1 1 d G A 1
H21 H 0.0581 0.9158 1.0703 0.127 Uiso 1 1 calc R A 1
C20 C 0.1003(2) 0.9591(6) 1.04121(19) 0.078(3) Uani 1 1 d G A 1
H20 H 0.1208 1.0169 1.0649 0.093 Uiso 1 1 calc R A 1
C1 C 0.3249(3) 0.9592(8) 1.0213(3) 0.046(2) Uani 1 1 d . . 1
C2 C 0.3615(3) 1.0011(8) 1.0450(3) 0.046(2) Uani 1 1 d . B 1
C3 C 0.40645(17) 1.0472(7) 1.0710(2) 0.051(2) Uani 1 1 d G B 1
C4 C 0.4309(3) 0.9672(6) 1.1108(2) 0.078(3) Uani 1 1 d G B 1
H4 H 0.4180 0.8850 1.1204 0.094 Uiso 1 1 calc R B 1
C5 C 0.4746(2) 1.0101(8) 1.13616(18) 0.097(4) Uani 1 1 d G B 1
H5 H 0.4909 0.9565 1.1628 0.116 Uiso 1 1 calc R B 1
C6 C 0.49383(17) 1.1330(9) 1.1218(3) 0.100(4) Uani 1 1 d G B 1
H6 H 0.5231 1.1617 1.1388 0.120 Uiso 1 1 calc R B 1
C7 C 0.4694(2) 1.2130(7) 1.0820(3) 0.108(4) Uani 1 1 d G B 1
H7 H 0.4823 1.2952 1.0724 0.129 Uiso 1 1 calc R B 1
C8 C 0.4257(2) 1.1701(7) 1.05666(19) 0.075(3) Uani 1 1 d G B 1
H8 H 0.4093 1.2236 1.0301 0.090 Uiso 1 1 calc R B 1
C9 C 0.2351(3) 1.2432(8) 0.9154(3) 0.048(2) Uani 1 1 d . . 1
C10 C 0.2425(3) 1.2846(8) 0.8837(3) 0.048(2) Uani 1 1 d . . 1
C11 C 0.2513(2) 1.3292(7) 0.8464(2) 0.052(2) Uani 1 1 d G . 1
C16 C 0.28701(19) 1.4287(7) 0.8529(2) 0.082(3) Uani 1 1 d G . 1
H16 H 0.3049 1.4649 0.8816 0.099 Uiso 1 1 calc R . 1
C15 C 0.2960(2) 1.4741(6) 0.8167(3) 0.101(4) Uani 1 1 d G . 1
H15 H 0.3199 1.5408 0.8210 0.121 Uiso 1 1 calc R . 1
C14 C 0.2693(3) 1.4200(8) 0.7739(3) 0.119(6) Uani 1 1 d G . 1
H14 H 0.2754 1.4504 0.7496 0.143 Uiso 1 1 calc R . 1
C13 C 0.2337(3) 1.3205(7) 0.76735(19) 0.102(4) Uani 1 1 d G . 1
H13 H 0.2158 1.2843 0.7387 0.122 Uiso 1 1 calc R . 1
C12 C 0.22467(18) 1.2750(6) 0.8036(3) 0.073(3) Uani 1 1 d G . 1
H12 H 0.2008 1.2084 0.7993 0.088 Uiso 1 1 calc R . 1
C25 C 0.2269(3) 0.7402(8) 0.9139(3) 0.049(2) Uani 1 1 d . C 1
C26 C 0.2035(3) 0.6880(8) 0.8775(3) 0.045(2) Uani 1 1 d . C 1
C27 C 0.17672(18) 0.6325(7) 0.83347(17) 0.051(2) Uani 1 1 d G C 1
C28 C 0.18368(18) 0.6914(6) 0.7972(2) 0.069(3) Uani 1 1 d G C 1
H28 H 0.2063 0.7642 0.8018 0.082 Uiso 1 1 calc R C 1
C29 C 0.1568(3) 0.6417(8) 0.75398(19) 0.091(4) Uani 1 1 d G C 1
H29 H 0.1614 0.6811 0.7297 0.110 Uiso 1 1 calc R C 1
C30 C 0.1229(2) 0.5330(8) 0.74711(18) 0.089(4) Uani 1 1 d G C 1
H30 H 0.1049 0.4997 0.7182 0.106 Uiso 1 1 calc R C 1
C31 C 0.11596(17) 0.4740(6) 0.7834(3) 0.091(4) Uani 1 1 d G C 1
H31 H 0.0933 0.4013 0.7788 0.109 Uiso 1 1 calc R C 1
C32 C 0.1429(2) 0.5238(7) 0.8266(2) 0.074(3) Uani 1 1 d G C 1
H32 H 0.1382 0.4844 0.8509 0.089 Uiso 1 1 calc R C 1
C60 C 0.9338(5) -0.0666(13) 0.8315(4) 0.104(4) Uani 1 1 d . D 1
C33 C 0.4129(5) 1.0293(14) 0.9117(5) 0.173(7) Uani 1 1 d . E 1
C34 C 0.3255(6) 0.951(2) 0.8689(6) 0.224(9) Uani 1 1 d . E 1
C35 C 0.0620(10) 0.892(3) 0.7980(8) 0.130(11) Uani 0.50 1 d P F 1
C36 C 0.1343(7) 1.042(2) 0.8275(6) 0.077(6) Uani 0.50 1 d P F 1
C35' C 0.0496(8) 1.031(5) 0.8188(9) 0.127(10) Uani 0.50 1 d P F 1
C36' C 0.0859(19) 1.149(3) 0.8426(12) 0.28(3) Uani 0.50 1 d P F 1
F1 F 0.9432(2) -0.1716(7) 0.8054(3) 0.141(3) Uani 1 1 d . D 1
F2 F 0.9086(3) -0.1478(7) 0.8468(2) 0.156(3) Uani 1 1 d . D 1
F3 F 0.9717(2) -0.0386(7) 0.8657(2) 0.130(3) Uani 1 1 d . D 1
O3 O 0.9398(2) 0.1650(7) 0.7864(2) 0.093(2) Uani 1 1 d . D 1
O5 O 0.8681(2) 0.0474(7) 0.7684(2) 0.098(2) Uani 1 1 d . D 1
O4 O 0.9028(2) 0.1983(7) 0.8365(2) 0.105(2) Uani 1 1 d . D 1
O1 O 0.3531(2) 1.1515(6) 0.9354(2) 0.083(2) Uani 1 1 d . E 1
O2 O 0.1114(2) 0.8853(7) 0.8842(2) 0.083(2) Uani 1 1 d . F 1
S3 S 0.90757(10) 0.1059(3) 0.80195(10) 0.0757(8) Uani 1 1 d . D 1
S1 S 0.3645(2) 0.9876(5) 0.9230(2) 0.085(2) Uani 0.70 1 d P E 1
S2 S 0.1065(3) 0.9443(8) 0.8394(3) 0.087(3) Uani 0.50 1 d P F 1
S1' S 0.3607(7) 1.065(2) 0.8999(8) 0.163(8) Uani 0.30 1 d P E 1
S2' S 0.1014(3) 1.0364(12) 0.8560(3) 0.115(3) Uani 0.50 1 d P F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
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'
H H 0.0000 0.0000 '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
C25 Ag1 C1 173.1(3) . .
C25 Ag1 Ag4 124.3(2) . 7_567
C1 Ag1 Ag4 57.0(2) . 7_567
C25 Ag1 Ag2 125.2(2) . .
C1 Ag1 Ag2 53.1(2) . .
Ag4 Ag1 Ag2 110.06(3) 7_567 .
C25 Ag1 Ag4 51.9(2) . .
C1 Ag1 Ag4 134.9(2) . .
Ag4 Ag1 Ag4 110.00(3) 7_567 .
Ag2 Ag1 Ag4 116.75(3) . .
C25 Ag1 Ag5 127.6(2) . 7_567
C1 Ag1 Ag5 59.2(2) . 7_567
Ag4 Ag1 Ag5 67.61(2) 7_567 7_567
Ag2 Ag1 Ag5 76.90(2) . 7_567
Ag4 Ag1 Ag5 75.73(3) . 7_567
C25 Ag1 Ag5 48.2(2) . .
C1 Ag1 Ag5 132.2(2) . .
Ag4 Ag1 Ag5 76.13(2) 7_567 .
Ag2 Ag1 Ag5 169.64(3) . .
Ag4 Ag1 Ag5 66.91(2) . .
Ag5 Ag1 Ag5 113.41(2) 7_567 .
C25 Ag1 Ag3 91.8(2) . .
C1 Ag1 Ag3 92.3(2) . .
Ag4 Ag1 Ag3 124.29(3) 7_567 .
Ag2 Ag1 Ag3 59.53(2) . .
Ag4 Ag1 Ag3 57.67(2) . .
Ag5 Ag1 Ag3 56.68(2) 7_567 .
Ag5 Ag1 Ag3 124.51(3) . .
C9 Ag3 C17 172.8(3) . .
C9 Ag3 Ag2 126.46(19) . 7_577
C17 Ag3 Ag2 57.42(19) . 7_577
C9 Ag3 Ag4 120.4(2) . .
C17 Ag3 Ag4 55.32(19) . .
Ag2 Ag3 Ag4 112.74(3) 7_577 .
C9 Ag3 Ag5 128.6(2) . 7_567
C17 Ag3 Ag5 57.8(2) . 7_567
Ag2 Ag3 Ag5 66.62(2) 7_577 7_567
Ag4 Ag3 Ag5 78.36(2) . 7_567
C9 Ag3 Ag2 50.5(2) . .
C17 Ag3 Ag2 135.8(2) . .
Ag2 Ag3 Ag2 110.52(3) 7_577 .
Ag4 Ag3 Ag2 115.90(3) . .
Ag5 Ag3 Ag2 78.09(3) 7_567 .
C9 Ag3 Ag5 49.13(19) . 1_565
C17 Ag3 Ag5 134.29(19) . 1_565
Ag2 Ag3 Ag5 77.33(2) 7_577 1_565
Ag4 Ag3 Ag5 168.27(3) . 1_565
Ag5 Ag3 Ag5 112.07(3) 7_567 1_565
Ag2 Ag3 Ag5 63.28(2) . 1_565
C9 Ag3 Ag1 87.3(2) . .
C17 Ag3 Ag1 94.3(2) . .
Ag2 Ag3 Ag1 127.58(3) 7_577 .
Ag4 Ag3 Ag1 58.73(2) . .
Ag5 Ag3 Ag1 61.00(2) 7_567 .
Ag2 Ag3 Ag1 57.612(19) . .
Ag5 Ag3 Ag1 120.66(3) 1_565 .
O1 Ag2 C9 107.3(3) . .
O1 Ag2 C1 102.0(2) . .
C9 Ag2 C1 125.8(3) . .
O1 Ag2 C17 105.7(2) . 7_577
C9 Ag2 C17 97.2(3) . 7_577
C1 Ag2 C17 117.3(3) . 7_577
O1 Ag2 Ag3 146.18(16) . 7_577
C9 Ag2 Ag3 93.78(19) . 7_577
C1 Ag2 Ag3 85.48(18) . 7_577
C17 Ag2 Ag3 44.12(17) 7_577 7_577
O1 Ag2 Ag1 101.03(14) . .
C9 Ag2 Ag1 86.23(17) . .
C1 Ag2 Ag1 43.44(19) . .
C17 Ag2 Ag1 150.52(17) 7_577 .
Ag3 Ag2 Ag1 106.56(3) 7_577 .
O1 Ag2 Ag3 142.61(17) . .
C9 Ag2 Ag3 42.4(2) . .
C1 Ag2 Ag3 88.6(2) . .
C17 Ag2 Ag3 100.63(19) 7_577 .
Ag3 Ag2 Ag3 69.48(3) 7_577 .
Ag1 Ag2 Ag3 62.86(2) . .
O1 Ag2 Ag5 121.32(14) . 1_565
C9 Ag2 Ag5 46.79(17) . 1_565
C1 Ag2 Ag5 136.53(19) . 1_565
C17 Ag2 Ag5 51.0(2) 7_577 1_565
Ag3 Ag2 Ag5 57.23(2) 7_577 1_565
Ag1 Ag2 Ag5 122.21(3) . 1_565
Ag3 Ag2 Ag5 59.58(2) . 1_565
O2 Ag4 C25 106.0(3) . .
O2 Ag4 C17 96.9(3) . .
C25 Ag4 C17 129.5(3) . .
O2 Ag4 C1 116.5(2) . 7_567
C25 Ag4 C1 95.4(2) . 7_567
C17 Ag4 C1 113.7(2) . 7_567
O2 Ag4 Ag1 154.70(14) . 7_567
C25 Ag4 Ag1 93.0(2) . 7_567
C17 Ag4 Ag1 83.11(19) . 7_567
C1 Ag4 Ag1 43.39(19) 7_567 7_567
O2 Ag4 Ag3 92.30(15) . .
C25 Ag4 Ag3 90.07(18) . .
C17 Ag4 Ag3 43.87(17) . .
C1 Ag4 Ag3 147.60(19) 7_567 .
Ag1 Ag4 Ag3 104.54(3) 7_567 .
O2 Ag4 Ag1 135.20(14) . .
C25 Ag4 Ag1 42.6(2) . .
C17 Ag4 Ag1 90.4(2) . .
C1 Ag4 Ag1 100.18(19) 7_567 .
Ag1 Ag4 Ag1 69.99(3) 7_567 .
Ag3 Ag4 Ag1 63.60(2) . .
C25 Ag5 C9 124.3(3) . 1_545
C25 Ag5 C17 113.2(3) . 7_567
C9 Ag5 C17 95.9(3) 1_545 7_567
C25 Ag5 Ag3 141.0(2) . 7_567
C9 Ag5 Ag3 92.6(2) 1_545 7_567
C17 Ag5 Ag3 43.49(17) 7_567 7_567
C25 Ag5 Ag1 90.1(2) . 7_567
C9 Ag5 Ag1 140.2(2) 1_545 7_567
C17 Ag5 Ag1 86.39(17) 7_567 7_567
Ag3 Ag5 Ag1 62.32(2) 7_567 7_567
C25 Ag5 Ag1 40.8(2) . .
C9 Ag5 Ag1 152.8(2) 1_545 .
C17 Ag5 Ag1 78.47(15) 7_567 .
Ag3 Ag5 Ag1 100.64(3) 7_567 .
Ag1 Ag5 Ag1 66.59(2) 7_567 .
C25 Ag5 Ag3 148.4(2) . 1_545
C9 Ag5 Ag3 41.1(2) 1_545 1_545
C17 Ag5 Ag3 97.61(15) 7_567 1_545
Ag3 Ag5 Ag3 67.93(2) 7_567 1_545
Ag1 Ag5 Ag3 99.06(3) 7_567 1_545
Ag1 Ag5 Ag3 165.18(3) . 1_545
C25 Ag5 Ag2 141.5(2) . 1_545
C9 Ag5 Ag2 46.5(2) 1_545 1_545
C17 Ag5 Ag2 49.86(15) 7_567 1_545
Ag3 Ag5 Ag2 56.16(2) 7_567 1_545
Ag1 Ag5 Ag2 118.46(3) 7_567 1_545
Ag1 Ag5 Ag2 125.25(3) . 1_545
Ag3 Ag5 Ag2 57.13(2) 1_545 1_545
C18 C17 Ag3 156.7(8) . .
C18 C17 Ag4 92.2(5) . .
Ag3 C17 Ag4 80.8(2) . .
C18 C17 Ag2 107.2(6) . 7_577
Ag3 C17 Ag2 78.5(2) . 7_577
Ag4 C17 Ag2 159.3(3) . 7_577
C18 C17 Ag5 124.3(7) . 7_567
Ag3 C17 Ag5 78.7(3) . 7_567
Ag4 C17 Ag5 96.3(3) . 7_567
Ag2 C17 Ag5 79.2(2) 7_577 7_567
C17 C18 C19 173.8(9) . .
C24 C19 C20 120.0 . .
C24 C19 C18 119.7(6) . .
C20 C19 C18 120.2(6) . .
C19 C24 C23 120.0 . .
C22 C23 C24 120.0 . .
C23 C22 C21 120.0 . .
C22 C21 C20 120.0 . .
C21 C20 C19 120.0 . .
C2 C1 Ag1 160.7(8) . .
C2 C1 Ag2 97.0(6) . .
Ag1 C1 Ag2 83.5(3) . .
C2 C1 Ag4 99.4(6) . 7_567
Ag1 C1 Ag4 79.6(2) . 7_567
Ag2 C1 Ag4 163.0(4) . 7_567
C1 C2 C3 175.8(10) . .
C4 C3 C8 120.0 . .
C4 C3 C2 119.4(6) . .
C8 C3 C2 120.6(6) . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C7 C6 C5 120.0 . .
C6 C7 C8 120.0 . .
C7 C8 C3 120.0 . .
C10 C9 Ag3 166.4(8) . .
C10 C9 Ag2 103.5(7) . .
Ag3 C9 Ag2 87.0(3) . .
C10 C9 Ag5 99.3(5) . 1_565
Ag3 C9 Ag5 89.7(3) . 1_565
Ag2 C9 Ag5 86.7(3) . 1_565
C9 C10 C11 178.6(8) . .
C16 C11 C12 120.0 . .
C16 C11 C10 119.3(7) . .
C12 C11 C10 120.7(7) . .
C11 C16 C15 120.0 . .
C16 C15 C14 120.0 . .
C13 C14 C15 120.0 . .
C14 C13 C12 120.0 . .
C13 C12 C11 120.0 . .
C26 C25 Ag1 168.6(8) . .
C26 C25 Ag5 96.2(6) . .
Ag1 C25 Ag5 91.0(3) . .
C26 C25 Ag4 103.0(6) . .
Ag1 C25 Ag4 85.5(3) . .
Ag5 C25 Ag4 91.9(3) . .
C25 C26 C27 177.1(9) . .
C28 C27 C32 120.0 . .
C28 C27 C26 119.7(6) . .
C32 C27 C26 120.3(6) . .
C29 C28 C27 120.0 . .
C28 C29 C30 120.0 . .
C29 C30 C31 120.0 . .
C32 C31 C30 120.0 . .
C31 C32 C27 120.0 . .
F3 C60 F2 107.5(11) . .
F3 C60 F1 105.4(13) . .
F2 C60 F1 104.5(9) . .
F3 C60 S3 114.0(8) . .
F2 C60 S3 112.4(11) . .
F1 C60 S3 112.3(9) . .
S1' C33 S1 31.8(8) . .
S1' C34 S1 33.6(9) . .
C35' C35 S2 74.5(14) . .
C35' C35 S2' 49.3(12) . .
S2 C35 S2' 25.2(5) . .
S2 C36 S2' 35.8(6) . .
C35 C35' C36' 116(3) . .
C35 C35' S2' 87.6(18) . .
C36' C35' S2' 39.7(13) . .
C35 C35' S2 55.6(13) . .
C36' C35' S2 66.1(18) . .
S2' C35' S2 32.0(6) . .
S2' C36' C35' 77(2) . .
S2' C36' S2 24.8(10) . .
C35' C36' S2 66.4(14) . .
S1' O1 S1 37.6(8) . .
S1' O1 Ag2 145.6(8) . .
S1 O1 Ag2 122.4(4) . .
S2 O2 S2' 38.6(3) . .
S2 O2 Ag4 128.2(5) . .
S2' O2 Ag4 129.4(5) . .
O5 S3 O4 115.7(5) . .
O5 S3 O3 115.6(5) . .
O4 S3 O3 115.5(4) . .
O5 S3 C60 103.6(5) . .
O4 S3 C60 101.6(6) . .
O3 S3 C60 101.7(6) . .
S1' S1 O1 68.6(12) . .
S1' S1 C34 61.1(15) . .
O1 S1 C34 105.5(6) . .
S1' S1 C33 63.5(13) . .
O1 S1 C33 102.6(5) . .
C34 S1 C33 100.1(8) . .
S2' S2 C36 88.7(11) . .
S2' S2 O2 72.3(7) . .
C36 S2 O2 130.4(11) . .
S2' S2 C35 111.5(15) . .
C36 S2 C35 114.0(13) . .
O2 S2 C35 115.6(11) . .
S2' S2 C36' 27.1(13) . .
C36 S2 C36' 77.1(18) . .
O2 S2 C36' 98.4(12) . .
C35 S2 C36' 93.7(17) . .
S2' S2 C35' 61.6(14) . .
C36 S2 C35' 110.7(13) . .
O2 S2 C35' 99.8(9) . .
C35 S2 C35' 49.9(11) . .
C36' S2 C35' 47.5(16) . .
S1 S1' O1 73.8(15) . .
S1 S1' C34 85.2(16) . .
O1 S1' C34 119.8(14) . .
S1 S1' C33 84.7(18) . .
O1 S1' C33 114.3(16) . .
C34 S1' C33 119.1(13) . .
S2 S2' C36' 128(2) . .
S2 S2' O2 69.0(7) . .
C36' S2' O2 158(3) . .
S2 S2' C35' 86.4(17) . .
C36' S2' C35' 63(2) . .
O2 S2' C35' 109.1(15) . .
S2 S2' C36 55.5(9) . .
C36' S2' C36 93(3) . .
O2 S2' C36 109.1(9) . .
C35' S2' C36 107.7(13) . .
S2 S2' C35 43.3(12) . .
C36' S2' C35 97(2) . .
O2 S2' C35 88.4(9) . .
C35' S2' C35 43.1(12) . .
C36 S2' C35 80.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C25 2.045(8) .
Ag1 C1 2.074(8) .
Ag1 Ag4 2.9693(10) 7_567
Ag1 Ag2 2.9962(8) .
Ag1 Ag4 3.0131(11) .
Ag1 Ag5 3.1181(10) 7_567
Ag1 Ag5 3.1322(9) .
Ag1 Ag3 3.1575(8) .
Ag3 C9 2.066(8) .
Ag3 C17 2.091(8) .
Ag3 Ag2 2.9428(9) 7_577
Ag3 Ag4 2.9789(8) .
Ag3 Ag5 2.9792(11) 7_567
Ag3 Ag2 3.0580(11) .
Ag3 Ag5 3.1397(9) 1_565
Ag2 O1 2.318(6) .
Ag2 C9 2.364(9) .
Ag2 C1 2.412(7) .
Ag2 C17 2.531(7) 7_577
Ag2 Ag3 2.9429(9) 7_577
Ag2 Ag5 3.2521(10) 1_565
Ag4 O2 2.311(6) .
Ag4 C25 2.380(8) .
Ag4 C17 2.481(7) .
Ag4 C1 2.531(7) 7_567
Ag4 Ag1 2.9692(10) 7_567
Ag5 C25 2.337(7) .
Ag5 C9 2.374(7) 1_545
Ag5 C17 2.572(9) 7_567
Ag5 Ag3 2.9792(11) 7_567
Ag5 Ag1 3.1180(10) 7_567
Ag5 Ag3 3.1398(9) 1_545
Ag5 Ag2 3.2521(10) 1_545
C17 C18 1.181(9) .
C17 Ag2 2.531(7) 7_577
C17 Ag5 2.572(9) 7_567
C18 C19 1.436(9) .
C19 C24 1.3900 .
C19 C20 1.3900 .
C24 C23 1.3900 .
C23 C22 1.3900 .
C22 C21 1.3900 .
C21 C20 1.3900 .
C1 C2 1.194(10) .
C1 Ag4 2.531(7) 7_567
C2 C3 1.435(9) .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C9 C10 1.210(9) .
C9 Ag5 2.374(7) 1_565
C10 C11 1.416(9) .
C11 C16 1.3900 .
C11 C12 1.3900 .
C16 C15 1.3900 .
C15 C14 1.3900 .
C14 C13 1.3900 .
C13 C12 1.3900 .
C25 C26 1.208(10) .
C26 C27 1.424(9) .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C29 C30 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C60 F3 1.317(13) .
C60 F2 1.326(13) .
C60 F1 1.345(13) .
C60 S3 1.756(12) .
C33 S1' 1.64(2) .
C33 S1 1.824(14) .
C34 S1' 1.53(2) .
C34 S1 1.739(17) .
C35 C35' 1.49(3) .
C35 S2 1.60(2) .
C35 S2' 2.17(2) .
C36 S2 1.403(18) .
C36 S2' 1.703(18) .
C35' C36' 1.51(5) .
C35' S2' 1.65(3) .
C35' S2 1.87(3) .
C36' S2' 1.08(3) .
C36' S2 1.87(3) .
O3 S3 1.447(6) .
O5 S3 1.408(6) .
O4 S3 1.431(6) .
O1 S1' 1.475(18) .
O1 S1 1.521(8) .
O2 S2 1.489(8) .
O2 S2' 1.519(9) .
S1 S1' 0.97(2) .
S2 S2' 0.995(9) .
