# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Lee, Shim Sung'
_publ_contact_author_email       sslee@gnu.ac.kr

_publ_section_title              
;
Anion-directed supramolecular silver(I) complexes of an
O2S2-macrocycle: cyclic oligomer and 2-D coordination polymers
;
loop_
_publ_author_name
S.Lee
S.S.Lee

# Attachment '- CIFs.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 780197'

#TrackingRef '- CIFs.cif'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 Ag N O5 S2'
_chemical_formula_weight         530.39

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'
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'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   25.0250(15)
_cell_length_b                   5.5727(3)
_cell_length_c                   14.7787(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2061.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5184
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11827
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         26.99
_reflns_number_total             4353
_reflns_number_gt                3702
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_number_reflns         4353
_refine_ls_number_parameters     262
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.691605(12) 0.24842(6) 0.31646(4) 0.02602(11) Uani 1 1 d . . .
N1 N 0.64066(17) -0.2250(7) 0.2638(3) 0.0240(9) Uani 1 1 d . . .
S1 S 0.73793(5) 0.26810(18) 0.69591(8) 0.0198(2) Uani 1 1 d . . .
S2 S 0.66690(4) 0.30663(19) 0.47978(9) 0.0190(2) Uani 1 1 d . . .
O1 O 0.61738(12) 0.5814(6) 0.8080(3) 0.0287(7) Uani 1 1 d . . .
O2 O 0.54733(13) 0.5030(6) 0.6278(2) 0.0301(8) Uani 1 1 d . . .
O3 O 0.68133(13) -0.2180(5) 0.3133(5) 0.0323(8) Uani 1 1 d . . .
O4 O 0.62012(16) -0.0328(7) 0.2382(3) 0.0459(11) Uani 1 1 d . . .
O5 O 0.62193(15) -0.4229(7) 0.2404(3) 0.0357(9) Uani 1 1 d . . .
C1 C 0.5429(2) 0.7926(9) 0.7474(4) 0.0331(12) Uani 1 1 d . . .
H1A H 0.5155 0.9150 0.7614 0.040 Uiso 1 1 calc R . .
H1B H 0.5681 0.8638 0.7033 0.040 Uiso 1 1 calc R . .
C2 C 0.5734(2) 0.7341(8) 0.8338(4) 0.0273(13) Uani 1 1 d . . .
H2A H 0.5868 0.8830 0.8624 0.033 Uiso 1 1 calc R . .
H2B H 0.5498 0.6504 0.8774 0.033 Uiso 1 1 calc R . .
C3 C 0.63914(16) 0.4427(8) 0.8752(3) 0.0214(10) Uani 1 1 d . . .
C4 C 0.63235(16) 0.4863(8) 0.9685(4) 0.0278(11) Uani 1 1 d . . .
H4A H 0.6129 0.6231 0.9882 0.033 Uiso 1 1 calc R . .
C5 C 0.6539(2) 0.3303(10) 1.0312(4) 0.0284(11) Uani 1 1 d . . .
H5A H 0.6492 0.3598 1.0940 0.034 Uiso 1 1 calc R . .
C6 C 0.68271(18) 0.1288(9) 1.0025(3) 0.0274(11) Uani 1 1 d . . .
H6A H 0.6971 0.0196 1.0455 0.033 Uiso 1 1 calc R . .
C7 C 0.68988(17) 0.0907(9) 0.9108(3) 0.0254(11) Uani 1 1 d . . .
H7A H 0.7102 -0.0439 0.8915 0.030 Uiso 1 1 calc R . .
C8 C 0.66835(19) 0.2430(7) 0.8461(3) 0.0192(10) Uani 1 1 d . . .
C9 C 0.67339(18) 0.1866(8) 0.7475(3) 0.0207(10) Uani 1 1 d . . .
H9A H 0.6446 0.2714 0.7146 0.025 Uiso 1 1 calc R . .
H9B H 0.6676 0.0123 0.7391 0.025 Uiso 1 1 calc R . .
C10 C 0.73177(19) 0.5914(8) 0.6781(3) 0.0213(9) Uani 1 1 d . . .
H10A H 0.7209 0.6668 0.7359 0.026 Uiso 1 1 calc R . .
H10B H 0.7674 0.6560 0.6620 0.026 Uiso 1 1 calc R . .
C11 C 0.69208(19) 0.6654(9) 0.6051(3) 0.0219(10) Uani 1 1 d . . .
H11A H 0.6562 0.6065 0.6222 0.026 Uiso 1 1 calc R . .
H11B H 0.6905 0.8428 0.6029 0.026 Uiso 1 1 calc R . .
C12 C 0.70535(17) 0.5726(8) 0.5111(3) 0.0194(9) Uani 1 1 d . . .
H12A H 0.7439 0.5335 0.5085 0.023 Uiso 1 1 calc R . .
H12B H 0.6984 0.7011 0.4664 0.023 Uiso 1 1 calc R . .
C13 C 0.60033(15) 0.4415(8) 0.4650(3) 0.0215(9) Uani 1 1 d . . .
H13A H 0.5983 0.5923 0.5002 0.026 Uiso 1 1 calc R . .
H13B H 0.5949 0.4815 0.4004 0.026 Uiso 1 1 calc R . .
C14 C 0.55731(18) 0.2754(7) 0.4954(4) 0.0241(11) Uani 1 1 d . . .
C15 C 0.54357(19) 0.0784(9) 0.4413(4) 0.0321(12) Uani 1 1 d . . .
H15A H 0.5626 0.0472 0.3870 0.039 Uiso 1 1 calc R . .
C16 C 0.5011(2) -0.0740(9) 0.4679(4) 0.0393(14) Uani 1 1 d . . .
H16A H 0.4932 -0.2142 0.4339 0.047 Uiso 1 1 calc R . .
C17 C 0.4715(2) -0.0188(11) 0.5428(4) 0.0429(15) Uani 1 1 d . . .
H17A H 0.4414 -0.1148 0.5576 0.051 Uiso 1 1 calc R . .
C18 C 0.4847(2) 0.1759(11) 0.5978(4) 0.0352(13) Uani 1 1 d . . .
H18A H 0.4638 0.2116 0.6498 0.042 Uiso 1 1 calc R . .
C19 C 0.52918(18) 0.3192(9) 0.5754(4) 0.0258(10) Uani 1 1 d . . .
C20 C 0.51591(19) 0.5783(10) 0.7041(4) 0.0334(12) Uani 1 1 d . . .
H20A H 0.5130 0.4457 0.7484 0.040 Uiso 1 1 calc R . .
H20B H 0.4795 0.6225 0.6840 0.040 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.02638(17) 0.02800(18) 0.02368(19) -0.00514(14) 0.00564(19) -0.00472(13)
N1 0.029(2) 0.026(2) 0.018(2) 0.0011(16) 0.0040(17) -0.0014(16)
S1 0.0202(5) 0.0211(5) 0.0181(6) -0.0027(4) -0.0005(4) 0.0028(4)
S2 0.0192(5) 0.0185(5) 0.0192(5) -0.0009(5) 0.0005(5) 0.0018(4)
O1 0.0282(16) 0.0323(16) 0.0256(19) 0.0007(16) 0.0074(15) 0.0126(13)
O2 0.0238(17) 0.044(2) 0.022(2) -0.0033(16) 0.0067(14) -0.0036(15)
O3 0.0338(17) 0.0296(18) 0.034(2) -0.001(2) -0.009(2) -0.0009(12)
O4 0.051(2) 0.029(2) 0.057(3) 0.0059(19) -0.020(2) 0.0063(17)
O5 0.049(2) 0.0257(18) 0.033(2) -0.0090(16) -0.0055(18) -0.0113(16)
C1 0.036(3) 0.036(3) 0.028(3) -0.002(2) 0.006(2) 0.014(2)
C2 0.030(2) 0.027(2) 0.026(4) -0.001(2) 0.003(2) 0.0103(18)
C3 0.018(2) 0.022(2) 0.024(3) -0.0025(19) 0.0006(19) -0.0014(17)
C4 0.021(2) 0.030(2) 0.033(3) -0.008(2) 0.007(2) -0.0029(17)
C5 0.024(2) 0.041(3) 0.020(3) -0.002(2) 0.002(2) -0.008(2)
C6 0.029(2) 0.033(3) 0.020(3) 0.004(2) -0.002(2) -0.004(2)
C7 0.025(2) 0.023(3) 0.028(3) -0.001(2) -0.005(2) -0.0020(18)
C8 0.016(2) 0.024(2) 0.017(3) -0.0026(16) -0.0005(17) -0.0020(17)
C9 0.021(2) 0.020(2) 0.021(3) -0.005(2) 0.002(2) 0.0003(18)
C10 0.032(2) 0.017(2) 0.015(2) -0.0006(17) -0.0045(19) 0.0006(17)
C11 0.032(3) 0.017(2) 0.017(3) -0.0009(19) -0.0032(19) 0.0056(19)
C12 0.019(2) 0.022(2) 0.017(2) 0.0000(18) -0.0049(17) -0.0022(16)
C13 0.0173(19) 0.027(2) 0.020(3) 0.0037(19) 0.0036(19) 0.0056(16)
C14 0.021(2) 0.025(2) 0.027(3) 0.0071(19) -0.004(2) 0.0027(16)
C15 0.028(2) 0.030(3) 0.038(3) -0.001(2) -0.013(2) 0.006(2)
C16 0.035(3) 0.030(3) 0.053(4) 0.007(3) -0.021(3) -0.003(2)
C17 0.030(3) 0.041(3) 0.057(4) 0.023(3) -0.017(3) -0.011(2)
C18 0.021(2) 0.047(3) 0.037(3) 0.018(3) -0.001(2) -0.005(2)
C19 0.019(2) 0.032(3) 0.026(3) 0.009(2) -0.003(2) -0.0019(19)
C20 0.023(2) 0.052(3) 0.025(3) 0.004(2) 0.009(2) 0.005(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S1 2.5091(12) 4_654 ?
Ag1 S2 2.5126(15) . ?
N1 O5 1.247(5) . ?
N1 O4 1.247(5) . ?
N1 O3 1.254(6) . ?
S1 C10 1.827(4) . ?
S1 C9 1.843(5) . ?
S1 Ag1 2.5091(12) 4_655 ?
S2 C12 1.827(4) . ?
S2 C13 1.841(4) . ?
O1 C3 1.371(6) . ?
O1 C2 1.443(5) . ?
O2 C19 1.362(6) . ?
O2 C20 1.437(6) . ?
C1 C20 1.515(8) . ?
C1 C2 1.521(8) . ?
C3 C8 1.399(6) . ?
C3 C4 1.411(7) . ?
C4 C5 1.380(7) . ?
C5 C6 1.400(8) . ?
C6 C7 1.384(7) . ?
C7 C8 1.388(7) . ?
C8 C9 1.495(8) . ?
C10 C11 1.524(6) . ?
C11 C12 1.518(6) . ?
C13 C14 1.489(6) . ?
C14 C19 1.398(8) . ?
C14 C15 1.401(7) . ?
C15 C16 1.416(7) . ?
C16 C17 1.366(9) . ?
C17 C18 1.395(9) . ?
C18 C19 1.410(7) . ?

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
_geom_angle_publ_flag
S1 Ag1 S2 148.14(4) 4_654 . ?
O5 N1 O4 121.3(5) . . ?
O5 N1 O3 119.7(4) . . ?
O4 N1 O3 119.0(4) . . ?
C10 S1 C9 103.2(2) . . ?
C10 S1 Ag1 101.81(15) . 4_655 ?
C9 S1 Ag1 108.13(16) . 4_655 ?
C12 S2 C13 100.1(2) . . ?
C12 S2 Ag1 102.64(15) . . ?
C13 S2 Ag1 99.28(16) . . ?
C3 O1 C2 116.4(4) . . ?
C19 O2 C20 118.9(4) . . ?
C20 C1 C2 114.2(4) . . ?
O1 C2 C1 106.7(4) . . ?
O1 C3 C8 115.7(4) . . ?
O1 C3 C4 124.3(4) . . ?
C8 C3 C4 120.0(4) . . ?
C5 C4 C3 120.1(4) . . ?
C4 C5 C6 120.2(5) . . ?
C7 C6 C5 119.1(5) . . ?
C6 C7 C8 122.1(5) . . ?
C7 C8 C3 118.5(5) . . ?
C7 C8 C9 120.7(4) . . ?
C3 C8 C9 120.7(4) . . ?
C8 C9 S1 115.2(3) . . ?
C11 C10 S1 115.1(3) . . ?
C12 C11 C10 114.4(4) . . ?
C11 C12 S2 113.2(3) . . ?
C14 C13 S2 111.4(3) . . ?
C19 C14 C15 119.7(5) . . ?
C19 C14 C13 120.7(4) . . ?
C15 C14 C13 119.5(5) . . ?
C14 C15 C16 119.7(5) . . ?
C17 C16 C15 119.8(5) . . ?
C16 C17 C18 121.3(5) . . ?
C17 C18 C19 119.3(6) . . ?
O2 C19 C14 116.4(4) . . ?
O2 C19 C18 123.8(5) . . ?
C14 C19 C18 119.8(5) . . ?
O2 C20 C1 108.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.093

#===========================================END

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 780198'
#TrackingRef '- CIFs.cif'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H102 Ag4 B4 F16 O10 S8'
_chemical_formula_weight         2282.84

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.851(2)
_cell_length_b                   13.297(2)
_cell_length_c                   14.903(2)
_cell_angle_alpha                112.100(7)
_cell_angle_beta                 107.570(6)
_cell_angle_gamma                91.354(7)
_cell_volume                     2222.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.60

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1154
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7784
_exptl_absorpt_correction_T_max  0.8378
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41758
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8729
_reflns_number_gt                7837
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+8.6174P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8729
_refine_ls_number_parameters     654
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.18022(3) 0.17296(3) 0.32705(3) 0.04415(12) Uani 1 1 d . . .
Ag2 Ag -0.05934(3) 0.59571(4) 0.80047(3) 0.05693(14) Uani 1 1 d . . .
B1 B -0.1383(4) 0.1512(6) 0.2015(5) 0.0548(16) Uani 1 1 d . . .
B2 B -0.2256(8) 0.3927(6) 0.8208(5) 0.079(3) Uani 1 1 d . . .
F1 F -0.1363(10) 0.0269(7) 0.1695(8) 0.077(3) Uani 0.475(11) 1 d P A 1
F1' F -0.0753(8) 0.0918(10) 0.2216(7) 0.086(3) Uani 0.525(11) 1 d P A 2
F2 F -0.0364(7) 0.1849(9) 0.2050(7) 0.074(3) Uani 0.475(11) 1 d P A 1
F2' F -0.0844(10) 0.2296(9) 0.1760(12) 0.124(4) Uani 0.525(11) 1 d P A 2
F3 F -0.2177(17) 0.154(2) 0.126(2) 0.088(8) Uani 0.475(11) 1 d P A 1
F3' F -0.2355(16) 0.1159(19) 0.126(2) 0.082(6) Uani 0.525(11) 1 d P A 2
F4 F -0.1528(11) 0.1828(9) 0.2916(11) 0.049(3) Uani 0.475(11) 1 d P A 1
F4' F -0.1629(13) 0.2268(15) 0.2904(12) 0.116(6) Uani 0.525(11) 1 d P A 2
F5 F -0.1377(5) 0.3996(4) 0.7745(4) 0.0656(18) Uani 0.674(9) 1 d P B 1
F5' F -0.3320(13) 0.3416(14) 0.8404(19) 0.142(9) Uani 0.326(9) 1 d P B 2
F6 F -0.1785(4) 0.3451(4) 0.8803(3) 0.1127(17) Uani 1 1 d . B .
F7 F -0.2369(6) 0.4970(4) 0.8604(7) 0.170(3) Uani 1 1 d . B .
F8 F -0.3055(6) 0.3338(6) 0.7395(5) 0.149(2) Uani 1 1 d U B .
S1 S 0.14891(11) -0.00470(10) 0.17176(14) 0.0682(5) Uani 1 1 d . . .
S2 S 0.21215(8) 0.30748(8) 0.25064(7) 0.0322(2) Uani 1 1 d . . .
S3 S 0.14870(8) 0.24842(7) 0.49290(8) 0.0290(2) Uani 1 1 d . . .
S4 S 0.11094(17) 0.55714(18) 0.75820(16) 0.0313(6) Uani 0.474(4) 1 d P A 1
S4' S 0.08686(17) 0.47143(19) 0.78671(15) 0.0375(6) Uani 0.526(4) 1 d P A 2
O1 O 0.3817(4) 0.1165(3) 0.3672(3) 0.0634(11) Uani 1 1 d . . .
O2 O 0.4124(3) 0.3444(2) 0.4978(2) 0.0450(8) Uani 1 1 d . C .
O3 O 0.1999(3) 0.1068(2) 0.6358(2) 0.0420(7) Uani 1 1 d . . .
O4 O 0.3133(3) 0.3900(3) 0.8677(2) 0.0431(7) Uani 1 1 d . A .
O5 O -0.0103(4) 0.6652(5) 0.9857(3) 0.0915(17) Uani 1 1 d . A .
C1 C 0.5068(8) 0.2056(7) 0.5395(7) 0.039(2) Uani 0.658(15) 1 d P C 1
H1A H 0.5598 0.2234 0.5110 0.047 Uiso 0.658(15) 1 calc PR C 1
H1B H 0.5473 0.1877 0.5965 0.047 Uiso 0.658(15) 1 calc PR C 1
C1' C 0.4501(15) 0.1961(11) 0.5564(11) 0.040(4) Uani 0.342(15) 1 d P C 2
H1'A H 0.3749 0.1586 0.5314 0.048 Uiso 0.342(15) 1 calc PR C 2
H1'B H 0.4923 0.1828 0.6158 0.048 Uiso 0.342(15) 1 calc PR C 2
C2 C 0.4262(7) 0.1054(6) 0.4582(6) 0.044(2) Uani 0.658(15) 1 d P C 1
H2A H 0.4639 0.0417 0.4467 0.052 Uiso 0.658(15) 1 calc PR C 1
H2B H 0.3673 0.0930 0.4827 0.052 Uiso 0.658(15) 1 calc PR C 1
C2' C 0.5008(11) 0.1581(13) 0.4752(13) 0.043(4) Uani 0.342(15) 1 d P C 2
H2'A H 0.5404 0.0975 0.4776 0.052 Uiso 0.342(15) 1 calc PR C 2
H2'B H 0.5499 0.2171 0.4788 0.052 Uiso 0.342(15) 1 calc PR C 2
C3 C 0.4279(4) 0.0793(4) 0.2904(4) 0.0446(11) Uani 1 1 d . C .
C4 C 0.5196(4) 0.1385(5) 0.2949(5) 0.0570(15) Uani 1 1 d . . .
H4A H 0.5532 0.2042 0.3512 0.068 Uiso 1 1 calc R C .
C5 C 0.5613(4) 0.1005(6) 0.2162(6) 0.0694(19) Uani 1 1 d . C .
H5A H 0.6238 0.1403 0.2194 0.083 Uiso 1 1 calc R . .
C6 C 0.5124(5) 0.0048(5) 0.1332(5) 0.0629(14) Uani 1 1 d U . .
H10C H 0.5422 -0.0212 0.0806 0.075 Uiso 1 1 calc R C .
C7 C 0.4171(4) -0.0544(5) 0.1270(4) 0.0616(15) Uani 1 1 d . C .
H7A H 0.3829 -0.1191 0.0697 0.074 Uiso 1 1 calc R . .
C8 C 0.3739(4) -0.0171(4) 0.2058(4) 0.0471(12) Uani 1 1 d . . .
C9 C 0.2677(5) -0.0755(4) 0.1976(6) 0.072(2) Uani 1 1 d . C .
H9A H 0.2774 -0.0841 0.2614 0.086 Uiso 1 1 calc R . .
H9B H 0.2520 -0.1484 0.1430 0.086 Uiso 1 1 calc R . .
C10 C 0.1538(4) 0.0172(5) 0.0595(4) 0.0693(19) Uani 1 1 d . . .
H10A H 0.2243 0.0015 0.0506 0.083 Uiso 1 1 calc R . .
H10B H 0.0964 -0.0355 -0.0006 0.083 Uiso 1 1 calc R . .
C11 C 0.1398(4) 0.1304(5) 0.0628(4) 0.0624(17) Uani 1 1 d . . .
H11A H 0.0760 0.1515 0.0834 0.075 Uiso 1 1 calc R . .
H11B H 0.1242 0.1276 -0.0060 0.075 Uiso 1 1 calc R . .
C12 C 0.2406(4) 0.2201(4) 0.1364(4) 0.0496(12) Uani 1 1 d . . .
H12A H 0.2570 0.2641 0.1018 0.060 Uiso 1 1 calc R . .
H12B H 0.3046 0.1859 0.1557 0.060 Uiso 1 1 calc R . .
C13 C 0.3431(3) 0.3999(3) 0.3304(3) 0.0317(8) Uani 1 1 d . . .
H13A H 0.4029 0.3578 0.3401 0.038 Uiso 1 1 calc R . .
H13B H 0.3589 0.4461 0.2975 0.038 Uiso 1 1 calc R . .
C14 C 0.3323(3) 0.4694(3) 0.4321(3) 0.0285(8) Uani 1 1 d . . .
C15 C 0.2834(3) 0.5636(3) 0.4442(3) 0.0326(9) Uani 1 1 d . . .
H15A H 0.2586 0.5839 0.3890 0.039 Uiso 1 1 calc R . .
C16 C 0.2710(4) 0.6277(3) 0.5367(3) 0.0375(9) Uani 1 1 d . . .
H16A H 0.2367 0.6896 0.5433 0.045 Uiso 1 1 calc R . .
C17 C 0.3103(4) 0.5987(4) 0.6193(3) 0.0396(10) Uani 1 1 d . . .
H17A H 0.3035 0.6423 0.6822 0.048 Uiso 1 1 calc R . .
C18 C 0.3596(4) 0.5055(3) 0.6095(3) 0.0385(10) Uani 1 1 d . . .
H18A H 0.3865 0.4872 0.6658 0.046 Uiso 1 1 calc R . .
C19 C 0.3690(3) 0.4396(3) 0.5161(3) 0.0316(9) Uani 1 1 d . . .
C20 C 0.4519(4) 0.3113(4) 0.5823(4) 0.0458(11) Uani 1 1 d . . .
H20A H 0.3912 0.2936 0.6026 0.055 Uiso 0.475(11) 1 calc PR A 1
H20B H 0.5057 0.3692 0.6411 0.055 Uiso 0.475(11) 1 calc PR A 1
H20C H 0.5249 0.3525 0.6255 0.055 Uiso 0.525(11) 1 d PR A 2
H20D H 0.4036 0.3314 0.6232 0.055 Uiso 0.525(11) 1 d PR A 2
C21 C 0.2671(4) 0.1962(4) 0.8155(4) 0.0495(12) Uani 1 1 d . A .
H21A H 0.2887 0.1836 0.8782 0.059 Uiso 1 1 calc R . .
H21B H 0.1946 0.2186 0.8056 0.059 Uiso 1 1 calc R . .
C22 C 0.2611(4) 0.0912(4) 0.7261(4) 0.0486(12) Uani 1 1 d . . .
H22A H 0.3347 0.0771 0.7254 0.058 Uiso 1 1 calc R . .
H22B H 0.2239 0.0295 0.7302 0.058 Uiso 1 1 calc R . .
C23 C 0.1764(3) 0.0221(3) 0.5422(4) 0.0370(9) Uani 1 1 d . . .
C24 C 0.2233(4) -0.0741(4) 0.5253(4) 0.0433(11) Uani 1 1 d . . .
H24A H 0.2738 -0.0840 0.5798 0.052 Uiso 1 1 calc R . .
C25 C 0.1937(4) -0.1539(4) 0.4272(4) 0.0465(12) Uani 1 1 d . . .
H25A H 0.2258 -0.2175 0.4157 0.056 Uiso 1 1 calc R . .
C26 C 0.1173(4) -0.1420(4) 0.3451(4) 0.0450(11) Uani 1 1 d . . .
H26A H 0.0978 -0.1971 0.2792 0.054 Uiso 1 1 calc R . .
C27 C 0.0700(3) -0.0463(3) 0.3628(4) 0.0379(9) Uani 1 1 d . . .
H27A H 0.0183 -0.0376 0.3082 0.045 Uiso 1 1 calc R . .
C28 C 0.0989(3) 0.0359(3) 0.4602(3) 0.0330(9) Uani 1 1 d . . .
C29 C 0.0489(3) 0.1391(3) 0.4794(3) 0.0306(8) Uani 1 1 d . . .
H29A H 0.0300 0.1594 0.5416 0.037 Uiso 1 1 calc R . .
H29B H -0.0181 0.1278 0.4225 0.037 Uiso 1 1 calc R . .
C30 C 0.0654(3) 0.3571(3) 0.4934(3) 0.0342(9) Uani 1 1 d . A .
H30A H 0.1102 0.4203 0.4989 0.041 Uiso 1 1 calc R . .
H30B H 0.0045 0.3319 0.4288 0.041 Uiso 1 1 calc R . .
C31 C 0.0199(4) 0.3913(5) 0.5812(4) 0.0599(16) Uani 1 1 d . . .
H31A H -0.0448 0.3374 0.5587 0.072 Uiso 0.475(11) 1 calc PR A 1
H31B H -0.0070 0.4599 0.5852 0.072 Uiso 0.475(11) 1 calc PR A 1
H31C H -0.0032 0.3280 0.5920 0.072 Uiso 0.525(11) 1 d PR A 2
H31D H -0.0423 0.4300 0.5684 0.072 Uiso 0.525(11) 1 d PR A 2
C32' C 0.1252(6) 0.4702(7) 0.6804(6) 0.035(2) Uani 0.525(11) 1 d P A 2
H32A H 0.1347 0.5436 0.6821 0.042 Uiso 0.525(11) 1 calc PR A 2
H32B H 0.1929 0.4396 0.6798 0.042 Uiso 0.525(11) 1 calc PR A 2
C32 C 0.0836(8) 0.4086(8) 0.6928(7) 0.038(3) Uani 0.475(11) 1 d P A 1
H32C H 0.1516 0.3776 0.6978 0.045 Uiso 0.475(11) 1 calc PR A 1
H32D H 0.0390 0.3764 0.7202 0.045 Uiso 0.475(11) 1 calc PR A 1
C33 C 0.2063(4) 0.5743(5) 0.8914(4) 0.0596(15) Uani 1 1 d . . .
H33A H 0.2015 0.6429 0.9437 0.072 Uiso 0.475(11) 1 calc PR A 1
H33B H 0.1862 0.5142 0.9079 0.072 Uiso 0.475(11) 1 calc PR A 1
H33C H 0.1879 0.6465 0.8982 0.072 Uiso 0.525(11) 1 d PR A 2
H33D H 0.2100 0.5680 0.9550 0.072 Uiso 0.525(11) 1 d PR A 2
C34 C 0.3205(4) 0.5739(4) 0.8860(3) 0.0429(11) Uani 1 1 d . A .
C35 C 0.3788(5) 0.6689(4) 0.8949(3) 0.0519(13) Uani 1 1 d . . .
H35A H 0.3446 0.7309 0.9012 0.062 Uiso 1 1 calc R A .
C36 C 0.4859(5) 0.6730(4) 0.8945(4) 0.0533(13) Uani 1 1 d . A .
H36A H 0.5236 0.7374 0.9010 0.064 Uiso 1 1 calc R . .
C37 C 0.5365(4) 0.5823(4) 0.8846(3) 0.0464(11) Uani 1 1 d . . .
H37A H 0.6090 0.5851 0.8849 0.056 Uiso 1 1 calc R A .
C38 C 0.4808(4) 0.4860(4) 0.8743(3) 0.0385(9) Uani 1 1 d . A .
H38A H 0.5156 0.4242 0.8668 0.046 Uiso 1 1 calc R . .
C39 C 0.3730(4) 0.4813(4) 0.8750(3) 0.0362(9) Uani 1 1 d . . .
C40 C 0.3493(4) 0.2871(4) 0.8264(4) 0.0444(10) Uani 1 1 d . . .
H40A H 0.4217 0.2872 0.8718 0.053 Uiso 1 1 calc R A .
H40B H 0.3549 0.2752 0.7598 0.053 Uiso 1 1 calc R . .
C41 C -0.0637(12) 0.7095(18) 1.0581(11) 0.062(6) Uani 0.44(4) 1 d PU A 1
H41A H -0.0118 0.7303 1.1261 0.093 Uiso 0.44(4) 1 calc PR A 1
H41B H -0.1229 0.6556 1.0463 0.093 Uiso 0.44(4) 1 calc PR A 1
H41C H -0.0931 0.7731 1.0514 0.093 Uiso 0.44(4) 1 calc PR A 1
C41' C -0.0721(16) 0.645(3) 1.0417(16) 0.113(7) Uani 0.56(4) 1 d PU A 2
H41D H -0.0326 0.6841 1.1139 0.170 Uiso 0.56(4) 1 calc PR A 2
H41E H -0.0841 0.5679 1.0253 0.170 Uiso 0.56(4) 1 calc PR A 2
H41F H -0.1420 0.6702 1.0245 0.170 Uiso 0.56(4) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0451(2) 0.03290(18) 0.0580(2) 0.01177(15) 0.03108(17) -0.00212(14)
Ag2 0.03136(19) 0.0999(3) 0.0392(2) 0.0261(2) 0.01277(15) 0.0247(2)
B1 0.024(3) 0.091(5) 0.048(3) 0.026(3) 0.012(2) 0.003(3)
B2 0.101(6) 0.062(4) 0.041(3) 0.009(3) -0.011(4) 0.042(4)
F1 0.124(8) 0.048(4) 0.086(7) 0.032(4) 0.068(6) 0.014(5)
F1' 0.075(6) 0.108(8) 0.085(6) 0.051(6) 0.024(5) 0.048(6)
F2 0.042(4) 0.085(6) 0.098(6) 0.033(5) 0.034(4) -0.010(4)
F2' 0.092(8) 0.099(7) 0.234(14) 0.099(8) 0.085(9) 0.025(6)
F3 0.081(14) 0.115(15) 0.038(5) 0.011(9) 0.000(9) 0.069(12)
F3' 0.037(4) 0.128(16) 0.048(5) 0.004(9) 0.010(4) 0.007(7)
F4 0.042(5) 0.064(6) 0.040(4) 0.020(5) 0.012(3) 0.001(4)
F4' 0.049(5) 0.175(16) 0.053(6) -0.024(9) 0.011(4) 0.034(9)
F5 0.087(4) 0.064(3) 0.054(3) 0.025(2) 0.031(3) 0.031(3)
F5' 0.114(12) 0.131(13) 0.31(3) 0.159(17) 0.153(16) 0.077(10)
F6 0.118(4) 0.111(3) 0.087(3) 0.061(3) -0.022(3) 0.002(3)
F7 0.191(6) 0.069(3) 0.313(10) 0.073(4) 0.171(7) 0.064(4)
F8 0.145(3) 0.155(3) 0.144(3) 0.066(2) 0.0368(19) 0.0239(19)
S1 0.0458(7) 0.0359(6) 0.1048(12) -0.0075(7) 0.0479(8) -0.0136(5)
S2 0.0235(5) 0.0376(5) 0.0271(5) 0.0074(4) 0.0051(4) -0.0070(4)
S3 0.0219(4) 0.0239(4) 0.0387(5) 0.0125(4) 0.0071(4) 0.0022(3)
S4 0.0248(11) 0.0381(12) 0.0336(11) 0.0180(9) 0.0086(8) 0.0042(8)
S4' 0.0320(11) 0.0537(13) 0.0332(11) 0.0210(9) 0.0143(8) 0.0162(9)
O1 0.108(3) 0.0380(18) 0.047(2) 0.0132(16) 0.035(2) 0.009(2)
O2 0.055(2) 0.0323(15) 0.0338(16) 0.0145(13) -0.0061(14) 0.0040(14)
O3 0.0415(17) 0.0343(16) 0.0477(18) 0.0233(14) 0.0027(14) 0.0056(13)
O4 0.0338(16) 0.0527(19) 0.0474(18) 0.0261(15) 0.0120(14) 0.0081(14)
O5 0.095(3) 0.151(5) 0.043(2) 0.046(3) 0.031(2) 0.057(3)
C1 0.033(5) 0.042(4) 0.038(5) 0.022(4) 0.000(4) 0.004(3)
C1' 0.032(8) 0.044(8) 0.047(8) 0.026(6) 0.005(7) 0.000(6)
C2 0.047(5) 0.037(4) 0.049(4) 0.021(3) 0.015(3) 0.004(3)
C2' 0.024(7) 0.045(9) 0.042(9) 0.016(7) -0.013(6) 0.000(6)
C3 0.054(3) 0.035(2) 0.042(2) 0.016(2) 0.014(2) -0.003(2)
C4 0.039(3) 0.057(3) 0.070(3) 0.043(3) -0.011(2) -0.015(2)
C5 0.025(2) 0.112(5) 0.109(5) 0.090(5) 0.016(3) 0.013(3)
C6 0.058(2) 0.076(2) 0.061(2) 0.0309(16) 0.0242(16) 0.0173(17)
C7 0.035(3) 0.085(4) 0.046(3) 0.007(3) 0.013(2) 0.011(3)
C8 0.039(2) 0.036(2) 0.056(3) 0.003(2) 0.022(2) -0.0056(19)
C9 0.058(3) 0.028(2) 0.120(5) 0.002(3) 0.053(4) -0.005(2)
C10 0.032(3) 0.062(3) 0.067(4) -0.026(3) 0.020(2) -0.016(2)
C11 0.031(2) 0.072(4) 0.045(3) -0.016(3) 0.011(2) -0.011(2)
C12 0.030(2) 0.058(3) 0.038(2) -0.003(2) 0.0121(19) -0.011(2)
C13 0.0228(19) 0.036(2) 0.0298(19) 0.0124(17) 0.0022(15) -0.0067(16)
C14 0.0220(18) 0.0303(19) 0.0282(18) 0.0134(16) 0.0003(14) -0.0085(15)
C15 0.031(2) 0.0292(19) 0.033(2) 0.0169(17) -0.0005(16) -0.0068(16)
C16 0.035(2) 0.028(2) 0.036(2) 0.0086(17) -0.0004(17) -0.0060(16)
C17 0.043(2) 0.033(2) 0.029(2) 0.0048(17) 0.0049(18) -0.0103(18)
C18 0.042(2) 0.037(2) 0.028(2) 0.0170(18) -0.0022(17) -0.0118(18)
C19 0.029(2) 0.0262(19) 0.0286(19) 0.0117(16) -0.0049(15) -0.0092(15)
C20 0.044(3) 0.040(2) 0.043(2) 0.025(2) -0.009(2) -0.002(2)
C21 0.050(3) 0.059(3) 0.050(3) 0.036(2) 0.012(2) 0.002(2)
C22 0.046(3) 0.048(3) 0.056(3) 0.036(2) 0.004(2) 0.003(2)
C23 0.027(2) 0.029(2) 0.057(3) 0.022(2) 0.0105(19) -0.0001(16)
C24 0.026(2) 0.038(2) 0.071(3) 0.033(2) 0.010(2) 0.0065(17)
C25 0.035(2) 0.029(2) 0.080(4) 0.024(2) 0.023(2) 0.0086(18)
C26 0.038(2) 0.031(2) 0.061(3) 0.013(2) 0.018(2) 0.0023(18)
C27 0.029(2) 0.033(2) 0.052(3) 0.020(2) 0.0116(19) 0.0000(17)
C28 0.0222(18) 0.031(2) 0.051(2) 0.0225(19) 0.0125(17) 0.0027(15)
C29 0.0225(18) 0.031(2) 0.041(2) 0.0192(17) 0.0081(16) 0.0014(15)
C30 0.028(2) 0.0232(18) 0.041(2) 0.0103(16) -0.0003(17) 0.0042(15)
C31 0.051(3) 0.074(4) 0.036(2) 0.010(2) 0.002(2) 0.043(3)
C32' 0.024(4) 0.046(5) 0.028(4) 0.007(3) 0.011(3) 0.003(3)
C32 0.040(5) 0.037(5) 0.041(5) 0.020(4) 0.015(4) 0.013(4)
C33 0.043(3) 0.069(4) 0.041(3) 0.005(2) 0.000(2) 0.020(3)
C34 0.041(2) 0.051(3) 0.0226(19) 0.0090(18) -0.0010(17) 0.012(2)
C35 0.069(4) 0.039(3) 0.030(2) 0.0071(19) 0.001(2) 0.010(2)
C36 0.062(3) 0.046(3) 0.038(2) 0.013(2) 0.004(2) -0.005(2)
C37 0.045(3) 0.055(3) 0.031(2) 0.015(2) 0.0065(19) -0.003(2)
C38 0.035(2) 0.049(3) 0.028(2) 0.0170(19) 0.0045(17) 0.0054(19)
C39 0.036(2) 0.045(2) 0.0228(18) 0.0151(17) 0.0017(16) 0.0054(18)
C40 0.045(3) 0.048(3) 0.043(2) 0.023(2) 0.013(2) 0.009(2)
C41 0.063(6) 0.064(6) 0.061(6) 0.026(3) 0.021(3) 0.009(2)
C41' 0.113(7) 0.114(8) 0.113(7) 0.045(3) 0.038(3) 0.018(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S3 2.4571(11) . ?
Ag1 S1 2.5254(14) . ?
Ag1 S2 2.5385(11) . ?
Ag2 O5 2.423(4) . ?
Ag2 S2 2.4592(12) 2_566 ?
Ag2 S4 2.468(2) . ?
Ag2 S4' 2.535(2) . ?
B1 F1' 1.196(10) . ?
B1 F3 1.28(2) . ?
B1 F4 1.321(14) . ?
B1 F3' 1.33(2) . ?
B1 F2 1.353(9) . ?
B1 F2' 1.459(11) . ?
B1 F4' 1.461(15) . ?
B1 F1 1.542(11) . ?
B2 F8 1.278(9) . ?
B2 F6 1.292(8) . ?
B2 F7 1.319(8) . ?
B2 F5 1.508(12) . ?
B2 F5' 1.663(16) . ?
F5' F8 1.607(19) . ?
S1 C10 1.821(7) . ?
S1 C9 1.831(7) . ?
S2 C12 1.814(5) . ?
S2 C13 1.830(4) . ?
S2 Ag2 2.4592(12) 2_566 ?
S3 C30 1.817(4) . ?
S3 C29 1.826(4) . ?
S4 C32 1.813(10) . ?
S4 C33 1.917(6) . ?
S4' C32' 1.790(8) . ?
S4' C33 1.874(6) . ?
O1 C2 1.370(8) . ?
O1 C3 1.381(6) . ?
O1 C2' 1.745(14) . ?
O2 C19 1.361(5) . ?
O2 C20 1.442(5) . ?
O3 C23 1.361(6) . ?
O3 C22 1.433(5) . ?
O4 C39 1.372(5) . ?
O4 C40 1.425(6) . ?
O5 C41' 1.40(2) . ?
O5 C41 1.405(15) . ?
C1 C2 1.509(12) . ?
C1 C20 1.589(10) . ?
C1' C20 1.429(14) . ?
C1' C2' 1.47(3) . ?
C3 C4 1.371(7) . ?
C3 C8 1.387(6) . ?
C4 C5 1.365(9) . ?
C5 C6 1.361(9) . ?
C6 C7 1.400(8) . ?
C7 C8 1.379(7) . ?
C8 C9 1.503(6) . ?
C10 C11 1.505(9) . ?
C11 C12 1.546(6) . ?
C13 C14 1.500(6) . ?
C14 C15 1.390(6) . ?
C14 C19 1.404(5) . ?
C15 C16 1.380(6) . ?
C16 C17 1.382(6) . ?
C17 C18 1.385(7) . ?
C18 C19 1.381(6) . ?
C21 C22 1.505(7) . ?
C21 C40 1.514(7) . ?
C23 C24 1.395(6) . ?
C23 C28 1.400(6) . ?
C24 C25 1.374(7) . ?
C25 C26 1.383(7) . ?
C26 C27 1.393(6) . ?
C27 C28 1.379(6) . ?
C28 C29 1.496(5) . ?
C30 C31 1.513(7) . ?
C31 C32 1.539(10) . ?
C31 C32' 1.635(9) . ?
C33 C34 1.493(7) . ?
C34 C35 1.394(7) . ?
C34 C39 1.397(6) . ?
C35 C36 1.379(8) . ?
C36 C37 1.365(8) . ?
C37 C38 1.385(7) . ?
C38 C39 1.388(6) . ?

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
_geom_angle_publ_flag
S3 Ag1 S1 141.45(4) . . ?
S3 Ag1 S2 117.27(4) . . ?
S1 Ag1 S2 99.17(5) . . ?
O5 Ag2 S2 103.78(12) . 2_566 ?
O5 Ag2 S4 107.76(13) . . ?
S2 Ag2 S4 134.85(6) 2_566 . ?
O5 Ag2 S4' 96.19(12) . . ?
S2 Ag2 S4' 159.99(5) 2_566 . ?
S4 Ag2 S4' 32.82(7) . . ?
F1' B1 F3 140.5(14) . . ?
F1' B1 F4 91.8(8) . . ?
F3 B1 F4 117.4(14) . . ?
F1' B1 F3' 123.8(13) . . ?
F3 B1 F3' 23.9(18) . . ?
F4 B1 F3' 110.3(13) . . ?
F1' B1 F2 69.4(7) . . ?
F3 B1 F2 114.7(13) . . ?
F4 B1 F2 115.1(8) . . ?
F3' B1 F2 132.2(12) . . ?
F1' B1 F2' 109.6(7) . . ?
F3 B1 F2' 79.5(13) . . ?
F4 B1 F2' 120.3(9) . . ?
F3' B1 F2' 102.4(12) . . ?
F2 B1 F2' 40.8(5) . . ?
F1' B1 F4' 113.3(9) . . ?
F3 B1 F4' 102.1(14) . . ?
F4 B1 F4' 24.6(8) . . ?
F3' B1 F4' 104.7(13) . . ?
F2 B1 F4' 110.3(9) . . ?
F2' B1 F4' 100.1(11) . . ?
F1' B1 F1 41.8(6) . . ?
F3 B1 F1 102.3(12) . . ?
F4 B1 F1 103.4(7) . . ?
F3' B1 F1 82.3(11) . . ?
F2 B1 F1 100.5(7) . . ?
F2' B1 F1 129.9(7) . . ?
F4' B1 F1 127.3(9) . . ?
F8 B2 F6 116.5(8) . . ?
F8 B2 F7 114.0(7) . . ?
F6 B2 F7 120.1(7) . . ?
F8 B2 F5 100.0(6) . . ?
F6 B2 F5 100.2(6) . . ?
F7 B2 F5 100.8(7) . . ?
F8 B2 F5' 64.7(10) . . ?
F6 B2 F5' 77.6(8) . . ?
F7 B2 F5' 97.2(8) . . ?
F5 B2 F5' 160.2(9) . . ?
F8 F5' B2 46.0(5) . . ?
B2 F8 F5' 69.3(9) . . ?
C10 S1 C9 102.2(3) . . ?
C10 S1 Ag1 112.68(18) . . ?
C9 S1 Ag1 108.0(2) . . ?
C12 S2 C13 103.27(19) . . ?
C12 S2 Ag2 108.50(19) . 2_566 ?
C13 S2 Ag2 112.93(15) . 2_566 ?
C12 S2 Ag1 102.43(19) . . ?
C13 S2 Ag1 110.26(14) . . ?
Ag2 S2 Ag1 117.87(4) 2_566 . ?
C30 S3 C29 101.64(19) . . ?
C30 S3 Ag1 108.20(15) . . ?
C29 S3 Ag1 102.10(14) . . ?
C32 S4 C33 100.4(4) . . ?
C32 S4 Ag2 101.3(3) . . ?
C33 S4 Ag2 98.23(19) . . ?
C32' S4' C33 97.3(3) . . ?
C32' S4' Ag2 105.8(3) . . ?
C33 S4' Ag2 97.14(19) . . ?
C2 O1 C3 121.5(5) . . ?
C2 O1 C2' 38.1(6) . . ?
C3 O1 C2' 100.0(7) . . ?
C19 O2 C20 117.4(4) . . ?
C23 O3 C22 119.0(3) . . ?
C39 O4 C40 117.3(3) . . ?
C41' O5 C41 32.7(10) . . ?
C41' O5 Ag2 127.6(10) . . ?
C41 O5 Ag2 136.7(7) . . ?
C2 C1 C20 114.6(7) . . ?
C20 C1' C2' 105.0(13) . . ?
O1 C2 C1 112.1(6) . . ?
C1' C2' O1 99.4(10) . . ?
C4 C3 O1 121.2(5) . . ?
C4 C3 C8 121.5(5) . . ?
O1 C3 C8 117.1(4) . . ?
C5 C4 C3 119.6(5) . . ?
C6 C5 C4 120.6(5) . . ?
C5 C6 C7 120.0(6) . . ?
C8 C7 C6 120.1(5) . . ?
C7 C8 C3 118.2(5) . . ?
C7 C8 C9 120.9(5) . . ?
C3 C8 C9 120.9(5) . . ?
C8 C9 S1 113.9(4) . . ?
C11 C10 S1 115.8(4) . . ?
C10 C11 C12 114.7(5) . . ?
C11 C12 S2 110.1(3) . . ?
C14 C13 S2 107.8(3) . . ?
C15 C14 C19 118.7(4) . . ?
C15 C14 C13 120.3(3) . . ?
C19 C14 C13 120.9(4) . . ?
C16 C15 C14 121.2(4) . . ?
C15 C16 C17 119.2(4) . . ?
C16 C17 C18 120.7(4) . . ?
C19 C18 C17 120.1(4) . . ?
O2 C19 C18 124.4(4) . . ?
O2 C19 C14 115.6(4) . . ?
C18 C19 C14 120.0(4) . . ?
C1' C20 O2 116.7(7) . . ?
C1' C20 C1 32.6(7) . . ?
O2 C20 C1 104.9(5) . . ?
C22 C21 C40 111.4(4) . . ?
O3 C22 C21 105.8(4) . . ?
O3 C23 C24 124.3(4) . . ?
O3 C23 C28 115.5(4) . . ?
C24 C23 C28 120.2(4) . . ?
C25 C24 C23 119.2(4) . . ?
C24 C25 C26 121.6(4) . . ?
C25 C26 C27 118.9(5) . . ?
C28 C27 C26 120.8(4) . . ?
C27 C28 C23 119.3(4) . . ?
C27 C28 C29 121.0(4) . . ?
C23 C28 C29 119.7(4) . . ?
C28 C29 S3 108.7(3) . . ?
C31 C30 S3 112.2(3) . . ?
C30 C31 C32 126.0(5) . . ?
C30 C31 C32' 103.5(5) . . ?
C32 C31 C32' 39.2(5) . . ?
C31 C32' S4' 102.7(5) . . ?
C31 C32 S4 102.1(5) . . ?
C34 C33 S4' 121.6(4) . . ?
C34 C33 S4 106.0(4) . . ?
S4' C33 S4 43.82(14) . . ?
C35 C34 C39 118.2(5) . . ?
C35 C34 C33 119.9(5) . . ?
C39 C34 C33 121.9(5) . . ?
C36 C35 C34 121.5(5) . . ?
C37 C36 C35 119.7(5) . . ?
C36 C37 C38 120.5(5) . . ?
C37 C38 C39 120.2(5) . . ?
O4 C39 C38 123.6(4) . . ?
O4 C39 C34 116.4(4) . . ?
C38 C39 C34 120.0(4) . . ?
O4 C40 C21 109.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.099

#===========================================END

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 780199'
#TrackingRef '- CIFs.cif'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H24 Ag F3 O5 S3'
_chemical_formula_weight         617.45

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'
H H 0.0000 0.0000 '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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   10.7047(7)
_cell_length_b                   17.0508(11)
_cell_length_c                   13.6200(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.185(2)
_cell_angle_gamma                90.00
_cell_volume                     2399.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4591
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_correction_T_min  0.7232
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_process_details   
;
Ratio of minimum to maximum apparent transmission: 0.823427
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17302
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         28.29
_reflns_number_total             5915
_reflns_number_gt                4403
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+15.1091P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5915
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.57985(4) 0.38962(3) -0.41781(3) 0.03533(13) Uani 1 1 d . . .
F1 F 0.8868(5) 0.5216(3) -0.5763(3) 0.0806(15) Uani 1 1 d . . .
F2 F 0.9014(5) 0.6395(3) -0.5224(4) 0.0814(16) Uani 1 1 d . . .
F3 F 0.7449(4) 0.6059(3) -0.6476(3) 0.0571(11) Uani 1 1 d . . .
S1 S 0.55596(14) 0.43036(8) -0.25189(10) 0.0322(3) Uani 1 1 d . . .
S2 S 0.66030(14) 0.21959(8) -0.00218(10) 0.0320(3) Uani 1 1 d . . .
S3 S 0.72623(14) 0.55824(9) -0.46910(12) 0.0360(3) Uani 1 1 d . . .
O1 O 0.6705(4) 0.4539(2) 0.0078(3) 0.0390(10) Uani 1 1 d . . .
O2 O 0.9083(4) 0.3430(2) 0.0990(3) 0.0430(10) Uani 1 1 d . . .
O3 O 0.8220(4) 0.5395(3) -0.3771(3) 0.0483(11) Uani 1 1 d . . .
O4 O 0.6498(5) 0.4919(3) -0.5179(4) 0.0610(14) Uani 1 1 d . . .
O5 O 0.6524(4) 0.6269(3) -0.4666(4) 0.0536(12) Uani 1 1 d . . .
C1 C 0.8209(7) 0.4517(4) 0.1790(5) 0.0460(16) Uani 1 1 d . . .
H1A H 0.8316 0.5088 0.1917 0.055 Uiso 1 1 calc R . .
H1B H 0.8315 0.4254 0.2455 0.055 Uiso 1 1 calc R . .
C2 C 0.6848(6) 0.4361(4) 0.1129(5) 0.0429(15) Uani 1 1 d . . .
H2A H 0.6632 0.3802 0.1192 0.052 Uiso 1 1 calc R . .
H2B H 0.6225 0.4680 0.1382 0.052 Uiso 1 1 calc R . .
C3 C 0.6786(6) 0.5304(4) -0.0212(4) 0.0360(13) Uani 1 1 d . . .
C4 C 0.6648(6) 0.5950(4) 0.0364(5) 0.0433(15) Uani 1 1 d . . .
H4A H 0.6529 0.5882 0.1025 0.052 Uiso 1 1 calc R . .
C5 C 0.6684(6) 0.6693(4) -0.0024(6) 0.0493(17) Uani 1 1 d . . .
H5B H 0.6576 0.7136 0.0370 0.059 Uiso 1 1 calc R . .
C6 C 0.6874(7) 0.6801(4) -0.0976(6) 0.0541(18) Uani 1 1 d . . .
H6A H 0.6896 0.7315 -0.1242 0.065 Uiso 1 1 calc R . .
C7 C 0.7030(7) 0.6154(4) -0.1539(5) 0.0473(16) Uani 1 1 d . . .
H7A H 0.7179 0.6230 -0.2190 0.057 Uiso 1 1 calc R . .
C8 C 0.6977(6) 0.5400(3) -0.1186(4) 0.0354(13) Uani 1 1 d . . .
C9 C 0.7139(6) 0.4701(4) -0.1800(5) 0.0381(13) Uani 1 1 d . . .
H9A H 0.7624 0.4290 -0.1342 0.046 Uiso 1 1 calc R . .
H9B H 0.7650 0.4850 -0.2281 0.046 Uiso 1 1 calc R . .
C10 C 0.5410(6) 0.3396(3) -0.1865(5) 0.0368(13) Uani 1 1 d . . .
H10A H 0.5605 0.3510 -0.1128 0.044 Uiso 1 1 calc R . .
H10B H 0.4495 0.3225 -0.2087 0.044 Uiso 1 1 calc R . .
C11 C 0.6249(6) 0.2713(3) -0.2010(4) 0.0370(13) Uani 1 1 d . . .
H11A H 0.7171 0.2871 -0.1798 0.044 Uiso 1 1 calc R . .
H11B H 0.6036 0.2568 -0.2739 0.044 Uiso 1 1 calc R . .
C12 C 0.6040(7) 0.2005(3) -0.1386(5) 0.0409(14) Uani 1 1 d . . .
H12A H 0.6512 0.1549 -0.1560 0.049 Uiso 1 1 calc R . .
H12B H 0.5108 0.1873 -0.1562 0.049 Uiso 1 1 calc R . .
C13 C 0.8316(6) 0.1979(4) 0.0217(4) 0.0371(13) Uani 1 1 d . . .
H13A H 0.8430 0.1429 0.0024 0.045 Uiso 1 1 calc R . .
H13B H 0.8706 0.2326 -0.0205 0.045 Uiso 1 1 calc R . .
C14 C 0.8986(5) 0.2098(3) 0.1312(4) 0.0335(12) Uani 1 1 d . . .
C15 C 0.9249(6) 0.1463(4) 0.1978(5) 0.0428(15) Uani 1 1 d . . .
H15A H 0.8991 0.0952 0.1728 0.051 Uiso 1 1 calc R . .
C16 C 0.9880(6) 0.1561(4) 0.2996(5) 0.0459(15) Uani 1 1 d . . .
H16A H 1.0054 0.1122 0.3440 0.055 Uiso 1 1 calc R . .
C17 C 1.0254(6) 0.2304(4) 0.3358(5) 0.0472(16) Uani 1 1 d . . .
H17A H 1.0693 0.2375 0.4055 0.057 Uiso 1 1 calc R . .
C18 C 0.9994(6) 0.2946(4) 0.2717(5) 0.0460(15) Uani 1 1 d . . .
H18A H 1.0250 0.3455 0.2974 0.055 Uiso 1 1 calc R . .
C19 C 0.9355(6) 0.2843(4) 0.1695(5) 0.0377(13) Uani 1 1 d . . .
C20 C 0.9258(7) 0.4232(4) 0.1317(5) 0.0473(16) Uani 1 1 d . . .
H20A H 0.9266 0.4568 0.0726 0.057 Uiso 1 1 calc R . .
H20B H 1.0109 0.4287 0.1820 0.057 Uiso 1 1 calc R . .
C21 C 0.8205(6) 0.5821(4) -0.5584(5) 0.0414(14) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0407(3) 0.0387(2) 0.0276(2) -0.00282(18) 0.01072(17) 0.0005(2)
F1 0.080(3) 0.108(4) 0.058(3) 0.003(3) 0.028(3) 0.043(3)
F2 0.068(3) 0.119(4) 0.065(3) -0.015(3) 0.031(2) -0.057(3)
F3 0.053(2) 0.079(3) 0.036(2) 0.020(2) 0.0058(17) -0.006(2)
S1 0.0384(8) 0.0318(7) 0.0260(7) -0.0010(5) 0.0076(6) 0.0023(6)
S2 0.0373(8) 0.0309(7) 0.0282(7) 0.0015(5) 0.0095(6) 0.0004(6)
S3 0.0327(7) 0.0365(7) 0.0385(8) 0.0078(6) 0.0086(6) -0.0036(6)
O1 0.053(3) 0.035(2) 0.030(2) -0.0036(17) 0.0128(19) -0.0028(19)
O2 0.051(3) 0.035(2) 0.041(2) 0.0001(19) 0.009(2) -0.003(2)
O3 0.051(3) 0.056(3) 0.033(2) 0.013(2) 0.002(2) 0.004(2)
O4 0.074(4) 0.056(3) 0.048(3) 0.009(2) 0.008(3) -0.032(3)
O5 0.045(3) 0.059(3) 0.057(3) 0.004(2) 0.014(2) 0.014(2)
C1 0.060(4) 0.039(3) 0.036(3) -0.007(3) 0.006(3) -0.007(3)
C2 0.053(4) 0.045(4) 0.036(3) -0.003(3) 0.021(3) -0.005(3)
C3 0.032(3) 0.039(3) 0.035(3) -0.007(2) 0.005(2) 0.001(2)
C4 0.042(3) 0.043(4) 0.043(4) -0.011(3) 0.009(3) 0.008(3)
C5 0.044(4) 0.037(3) 0.060(4) -0.013(3) 0.001(3) 0.007(3)
C6 0.060(5) 0.030(3) 0.067(5) 0.000(3) 0.006(4) 0.001(3)
C7 0.057(4) 0.042(3) 0.036(3) 0.002(3) 0.001(3) 0.000(3)
C8 0.031(3) 0.039(3) 0.033(3) 0.004(2) 0.004(2) 0.002(2)
C9 0.041(3) 0.038(3) 0.038(3) -0.003(3) 0.013(3) -0.002(3)
C10 0.042(3) 0.034(3) 0.035(3) 0.000(2) 0.012(3) 0.002(3)
C11 0.053(4) 0.037(3) 0.021(3) 0.009(2) 0.010(2) 0.003(3)
C12 0.053(4) 0.032(3) 0.039(3) -0.002(3) 0.014(3) -0.004(3)
C13 0.035(3) 0.041(3) 0.040(3) -0.005(3) 0.018(3) -0.002(3)
C14 0.024(3) 0.036(3) 0.042(3) -0.008(2) 0.010(2) -0.002(2)
C15 0.043(4) 0.039(3) 0.052(4) -0.004(3) 0.021(3) 0.000(3)
C16 0.043(4) 0.046(4) 0.048(4) 0.007(3) 0.010(3) 0.012(3)
C17 0.039(4) 0.054(4) 0.040(4) -0.001(3) -0.004(3) 0.005(3)
C18 0.037(3) 0.045(4) 0.051(4) -0.009(3) 0.003(3) 0.002(3)
C19 0.032(3) 0.040(3) 0.039(3) -0.002(3) 0.005(2) 0.000(3)
C20 0.049(4) 0.036(3) 0.054(4) -0.001(3) 0.010(3) -0.010(3)
C21 0.031(3) 0.050(4) 0.042(3) 0.004(3) 0.008(3) -0.003(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 S1 2.4408(14) . ?
Ag1 O4 2.448(4) . ?
Ag1 S2 2.4593(14) 4_565 ?
Ag1 O5 2.586(5) 3_664 ?
F1 C21 1.310(8) . ?
F2 C21 1.314(7) . ?
F3 C21 1.334(7) . ?
S1 C10 1.814(6) . ?
S1 C9 1.846(6) . ?
S2 C13 1.815(6) . ?
S2 C12 1.826(6) . ?
S2 Ag1 2.4593(14) 4_566 ?
S3 O5 1.417(5) . ?
S3 O3 1.432(4) . ?
S3 O4 1.451(5) . ?
S3 C21 1.819(6) . ?
O1 C3 1.372(7) . ?
O1 C2 1.431(7) . ?
O2 C19 1.364(7) . ?
O2 C20 1.436(7) . ?
O5 Ag1 2.586(5) 3_664 ?
C1 C20 1.513(9) . ?
C1 C2 1.522(9) . ?
C3 C4 1.381(8) . ?
C3 C8 1.405(8) . ?
C4 C5 1.377(9) . ?
C5 C6 1.377(10) . ?
C6 C7 1.379(9) . ?
C7 C8 1.379(8) . ?
C8 C9 1.491(8) . ?
C10 C11 1.515(8) . ?
C11 C12 1.525(8) . ?
C13 C14 1.490(8) . ?
C14 C19 1.391(8) . ?
C14 C15 1.392(9) . ?
C15 C16 1.384(9) . ?
C16 C17 1.381(9) . ?
C17 C18 1.381(9) . ?
C18 C19 1.392(9) . ?

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
_geom_angle_publ_flag
S1 Ag1 O4 115.74(13) . . ?
S1 Ag1 S2 141.50(5) . 4_565 ?
O4 Ag1 S2 94.80(14) . 4_565 ?
S1 Ag1 O5 106.10(11) . 3_664 ?
O4 Ag1 O5 97.12(16) . 3_664 ?
S2 Ag1 O5 91.82(11) 4_565 3_664 ?
C10 S1 C9 103.8(3) . . ?
C10 S1 Ag1 104.81(19) . . ?
C9 S1 Ag1 106.99(19) . . ?
C13 S2 C12 101.2(3) . . ?
C13 S2 Ag1 102.9(2) . 4_566 ?
C12 S2 Ag1 106.2(2) . 4_566 ?
O5 S3 O3 116.1(3) . . ?
O5 S3 O4 113.8(3) . . ?
O3 S3 O4 114.5(3) . . ?
O5 S3 C21 104.0(3) . . ?
O3 S3 C21 103.9(3) . . ?
O4 S3 C21 102.3(3) . . ?
C3 O1 C2 119.4(5) . . ?
C19 O2 C20 119.6(5) . . ?
S3 O4 Ag1 121.2(3) . . ?
S3 O5 Ag1 110.4(3) . 3_664 ?
C20 C1 C2 113.2(5) . . ?
O1 C2 C1 112.9(5) . . ?
O1 C3 C4 124.8(6) . . ?
O1 C3 C8 114.7(5) . . ?
C4 C3 C8 120.5(6) . . ?
C5 C4 C3 119.9(6) . . ?
C4 C5 C6 120.7(6) . . ?
C5 C6 C7 119.1(6) . . ?
C6 C7 C8 122.1(6) . . ?
C7 C8 C3 117.8(6) . . ?
C7 C8 C9 121.9(6) . . ?
C3 C8 C9 120.3(5) . . ?
C8 C9 S1 111.5(4) . . ?
C11 C10 S1 117.4(4) . . ?
C10 C11 C12 110.9(5) . . ?
C11 C12 S2 111.6(4) . . ?
C14 C13 S2 110.5(4) . . ?
C19 C14 C15 118.5(6) . . ?
C19 C14 C13 120.9(6) . . ?
C15 C14 C13 120.6(5) . . ?
C16 C15 C14 121.4(6) . . ?
C17 C16 C15 119.2(6) . . ?
C16 C17 C18 120.6(6) . . ?
C17 C18 C19 119.8(6) . . ?
O2 C19 C14 114.8(5) . . ?
O2 C19 C18 124.8(6) . . ?
C14 C19 C18 120.4(6) . . ?
O2 C20 C1 112.7(5) . . ?
F1 C21 F2 108.6(6) . . ?
F1 C21 F3 107.4(6) . . ?
F2 C21 F3 107.3(5) . . ?
F1 C21 S3 111.8(5) . . ?
F2 C21 S3 110.1(5) . . ?
F3 C21 S3 111.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.193

#===========================================END

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 780200'
#TrackingRef '- CIFs.cif'

_audit_creation_method           SHELXTL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H48 Ag2 F6 O8 S4'
_chemical_formula_weight         1162.80

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'
H H 0.0000 0.0000 '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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.918(3)
_cell_length_b                   15.796(3)
_cell_length_c                   18.970(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.16(3)
_cell_angle_gamma                90.00
_cell_volume                     4444.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8029
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7700
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12359
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.30
_reflns_number_total             7018
_reflns_number_gt                6004
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+9.2626P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7018
_refine_ls_number_parameters     587
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1819
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.52233(3) 0.42319(3) 0.24518(3) 0.03453(19) Uani 1 1 d . . .
Ag2 Ag 0.50993(3) 0.18914(3) 0.29629(3) 0.03326(18) Uani 1 1 d . . .
F1 F 0.3425(2) 0.2041(2) 0.0722(2) 0.0428(9) Uani 1 1 d . . .
F2 F 0.4280(2) 0.1374(2) 0.1520(2) 0.0382(8) Uani 1 1 d . . .
F3 F 0.4783(3) 0.1715(2) 0.0541(2) 0.0434(9) Uani 1 1 d . . .
F4 F 0.5525(5) 0.4365(4) 0.4780(4) 0.110(2) Uani 1 1 d U . .
F5 F 0.6493(5) 0.3558(4) 0.5153(4) 0.122(3) Uani 1 1 d . . .
F6 F 0.6898(7) 0.4127(7) 0.4385(5) 0.076(4) Uani 0.599(17) 1 d PU A 1
F6' F 0.6325(11) 0.4562(9) 0.4179(7) 0.069(5) Uani 0.401(17) 1 d PU A 2
S1 S 0.13624(9) 0.61900(9) 0.18735(8) 0.0308(4) Uani 1 1 d . . .
S2 S 0.41041(9) 0.48851(9) 0.31932(9) 0.0317(4) Uani 1 1 d . . .
S3 S 0.83767(10) -0.01274(10) 0.28836(9) 0.0329(4) Uani 1 1 d . . .
S4 S 0.65249(10) 0.13256(10) 0.25096(9) 0.0342(4) Uani 1 1 d . . .
O1 O 0.1993(3) 0.3696(3) 0.2375(2) 0.0344(10) Uani 1 1 d . . .
O2 O 0.2228(3) 0.4849(2) 0.0932(2) 0.0323(9) Uani 1 1 d . . .
O3 O 0.8300(3) 0.2352(3) 0.2822(2) 0.0339(10) Uani 1 1 d . . .
O4 O 0.7865(3) 0.1093(3) 0.4145(2) 0.0333(9) Uani 1 1 d . . .
O5 O 0.4810(3) 0.3373(3) 0.0898(3) 0.0426(11) Uani 1 1 d . . .
O6 O 0.4557(3) 0.2953(3) 0.1995(2) 0.0366(10) Uani 1 1 d . . .
O7 O 0.5192(3) 0.2673(3) 0.4362(3) 0.0549(14) Uani 1 1 d . A .
O8 O 0.5839(3) 0.3190(3) 0.3441(3) 0.0425(11) Uani 1 1 d . A .
C1 C 0.1293(4) 0.3721(4) 0.1793(3) 0.0328(14) Uani 1 1 d . . .
H1A H 0.1044 0.4288 0.1737 0.039 Uiso 1 1 calc R . .
H1B H 0.0812 0.3333 0.1876 0.039 Uiso 1 1 calc R . .
C2 C 0.1719(4) 0.3465(4) 0.1140(4) 0.0364(14) Uani 1 1 d . . .
H2A H 0.1269 0.3507 0.0732 0.044 Uiso 1 1 calc R . .
H2B H 0.1902 0.2877 0.1187 0.044 Uiso 1 1 calc R . .
C3 C 0.2534(4) 0.3995(4) 0.1000(3) 0.0335(14) Uani 1 1 d . . .
H3A H 0.3007 0.3942 0.1390 0.040 Uiso 1 1 calc R . .
H3B H 0.2768 0.3810 0.0568 0.040 Uiso 1 1 calc R . .
C4 C 0.2855(4) 0.5454(4) 0.0810(3) 0.0309(13) Uani 1 1 d . . .
C5 C 0.3733(4) 0.5277(4) 0.0672(3) 0.0338(14) Uani 1 1 d . . .
H5A H 0.3939 0.4721 0.0676 0.041 Uiso 1 1 calc R . .
C6 C 0.4301(4) 0.5936(4) 0.0528(3) 0.0347(14) Uani 1 1 d . . .
H6A H 0.4886 0.5818 0.0430 0.042 Uiso 1 1 calc R . .
C7 C 0.4009(4) 0.6764(4) 0.0527(4) 0.0388(15) Uani 1 1 d . . .
H7A H 0.4387 0.7202 0.0418 0.047 Uiso 1 1 calc R . .
C8 C 0.3144(4) 0.6936(4) 0.0691(3) 0.0354(14) Uani 1 1 d . . .
H8A H 0.2956 0.7496 0.0713 0.042 Uiso 1 1 calc R . .
C9 C 0.2548(4) 0.6288(4) 0.0825(3) 0.0309(13) Uani 1 1 d . . .
C10 C 0.1612(4) 0.6492(4) 0.0982(3) 0.0310(13) Uani 1 1 d . . .
H10A H 0.1189 0.6207 0.0637 0.037 Uiso 1 1 calc R . .
H10B H 0.1516 0.7096 0.0923 0.037 Uiso 1 1 calc R . .
C11 C 0.2245(4) 0.6736(4) 0.2442(3) 0.0327(14) Uani 1 1 d . . .
H11A H 0.2649 0.7014 0.2148 0.039 Uiso 1 1 calc R . .
H11B H 0.1971 0.7170 0.2712 0.039 Uiso 1 1 calc R . .
C12 C 0.2784(4) 0.6140(4) 0.2952(3) 0.0333(14) Uani 1 1 d . . .
H12A H 0.2374 0.5839 0.3227 0.040 Uiso 1 1 calc R . .
H12B H 0.3190 0.6470 0.3278 0.040 Uiso 1 1 calc R . .
C13 C 0.3333(4) 0.5496(4) 0.2577(3) 0.0325(13) Uani 1 1 d . . .
H13A H 0.3678 0.5792 0.2248 0.039 Uiso 1 1 calc R . .
H13B H 0.2924 0.5111 0.2305 0.039 Uiso 1 1 calc R . .
C14 C 0.3460(4) 0.3919(4) 0.3351(4) 0.0346(14) Uani 1 1 d . . .
H14A H 0.3421 0.3573 0.2926 0.042 Uiso 1 1 calc R . .
H14B H 0.3792 0.3599 0.3730 0.042 Uiso 1 1 calc R . .
C15 C 0.2524(4) 0.4075(4) 0.3543(3) 0.0326(14) Uani 1 1 d . . .
C16 C 0.2375(4) 0.4320(4) 0.4216(4) 0.0373(15) Uani 1 1 d . . .
H16A H 0.2867 0.4405 0.4554 0.045 Uiso 1 1 calc R . .
C17 C 0.1505(4) 0.4445(4) 0.4407(4) 0.0405(15) Uani 1 1 d . . .
H17A H 0.1413 0.4619 0.4862 0.049 Uiso 1 1 calc R . .
C18 C 0.0776(4) 0.4298(4) 0.3892(4) 0.0408(16) Uani 1 1 d . . .
H18A H 0.0191 0.4368 0.4009 0.049 Uiso 1 1 calc R . .
C19 C 0.0911(4) 0.4052(4) 0.3214(4) 0.0361(14) Uani 1 1 d . . .
H19A H 0.0420 0.3960 0.2877 0.043 Uiso 1 1 calc R . .
C20 C 0.1785(4) 0.3942(4) 0.3034(3) 0.0335(14) Uani 1 1 d . . .
C21 C 0.8981(4) 0.2210(4) 0.3414(3) 0.0346(14) Uani 1 1 d . . .
H21A H 0.9504 0.2563 0.3370 0.042 Uiso 1 1 calc R . .
H21B H 0.9171 0.1622 0.3427 0.042 Uiso 1 1 calc R . .
C22 C 0.8559(4) 0.2433(4) 0.4079(3) 0.0358(14) Uani 1 1 d . . .
H22A H 0.8985 0.2299 0.4487 0.043 Uiso 1 1 calc R . .
H22B H 0.8456 0.3039 0.4083 0.043 Uiso 1 1 calc R . .
C23 C 0.7693(4) 0.1995(4) 0.4161(3) 0.0330(14) Uani 1 1 d . . .
H23A H 0.7476 0.2152 0.4607 0.040 Uiso 1 1 calc R . .
H23B H 0.7240 0.2151 0.3778 0.040 Uiso 1 1 calc R . .
C24 C 0.7156(4) 0.0551(4) 0.4145(3) 0.0319(13) Uani 1 1 d . . .
C25 C 0.6290(4) 0.0784(4) 0.4283(3) 0.0362(15) Uani 1 1 d . . .
H25A H 0.6155 0.1348 0.4366 0.043 Uiso 1 1 calc R . .
C26 C 0.5631(4) 0.0163(5) 0.4295(3) 0.0405(16) Uani 1 1 d . . .
H26A H 0.5049 0.0317 0.4378 0.049 Uiso 1 1 calc R . .
C27 C 0.5827(5) -0.0676(5) 0.4186(4) 0.0417(16) Uani 1 1 d . . .
H27A H 0.5391 -0.1090 0.4218 0.050 Uiso 1 1 calc R . .
C28 C 0.6684(4) -0.0896(4) 0.4027(4) 0.0374(15) Uani 1 1 d . . .
H28A H 0.6811 -0.1460 0.3939 0.045 Uiso 1 1 calc R . .
C29 C 0.7354(4) -0.0293(4) 0.3996(3) 0.0328(13) Uani 1 1 d . . .
C30 C 0.8254(4) -0.0527(4) 0.3784(4) 0.0363(14) Uani 1 1 d . . .
H30A H 0.8320 -0.1138 0.3792 0.044 Uiso 1 1 calc R . .
H30B H 0.8724 -0.0289 0.4118 0.044 Uiso 1 1 calc R . .
C31 C 0.7501(5) -0.0699(4) 0.2339(4) 0.0420(16) Uani 1 1 d . . .
H31A H 0.7774 -0.1160 0.2100 0.050 Uiso 1 1 calc R . .
H31B H 0.7086 -0.0944 0.2643 0.050 Uiso 1 1 calc R . .
C32 C 0.6969(6) -0.0136(6) 0.1781(6) 0.079(3) Uani 1 1 d . . .
H32A H 0.7406 0.0210 0.1569 0.095 Uiso 1 1 calc R . .
H32B H 0.6698 -0.0508 0.1411 0.095 Uiso 1 1 calc R . .
C33 C 0.6283(5) 0.0414(5) 0.1959(5) 0.064(2) Uani 1 1 d . . .
H33A H 0.5856 0.0071 0.2186 0.077 Uiso 1 1 calc R . .
H33B H 0.5968 0.0615 0.1516 0.077 Uiso 1 1 calc R . .
C34 C 0.6816(4) 0.2128(5) 0.1872(4) 0.0387(15) Uani 1 1 d . . .
H34A H 0.6384 0.2100 0.1452 0.046 Uiso 1 1 calc R . .
H34B H 0.6770 0.2685 0.2080 0.046 Uiso 1 1 calc R . .
C35 C 0.7753(4) 0.2015(4) 0.1657(4) 0.0358(14) Uani 1 1 d . . .
C36 C 0.7893(4) 0.1827(4) 0.0964(4) 0.0400(16) Uani 1 1 d . . .
H36A H 0.7399 0.1764 0.0625 0.048 Uiso 1 1 calc R . .
C37 C 0.8763(5) 0.1732(4) 0.0767(4) 0.0421(16) Uani 1 1 d . . .
H37A H 0.8852 0.1619 0.0298 0.051 Uiso 1 1 calc R . .
C38 C 0.9499(4) 0.1810(4) 0.1286(4) 0.0410(16) Uani 1 1 d . . .
H38A H 1.0081 0.1729 0.1165 0.049 Uiso 1 1 calc R . .
C39 C 0.9367(4) 0.2006(4) 0.1973(4) 0.0362(15) Uani 1 1 d . . .
H39A H 0.9861 0.2062 0.2313 0.043 Uiso 1 1 calc R . .
C40 C 0.8496(4) 0.2123(4) 0.2163(3) 0.0344(14) Uani 1 1 d . . .
C41 C 0.4270(4) 0.1996(4) 0.1031(3) 0.0338(14) Uani 1 1 d . . .
C42 C 0.4587(4) 0.2862(4) 0.1336(4) 0.0324(14) Uani 1 1 d . . .
C43 C 0.6120(4) 0.3868(4) 0.4553(4) 0.0399(15) Uani 1 1 d . A .
C44 C 0.5674(4) 0.3167(4) 0.4071(4) 0.0404(16) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0232(3) 0.0286(3) 0.0533(3) 0.0019(2) 0.0109(2) 0.00088(18)
Ag2 0.0213(3) 0.0319(3) 0.0475(3) 0.0018(2) 0.0077(2) -0.00206(18)
F1 0.0255(19) 0.041(2) 0.060(2) -0.0002(19) -0.0030(16) 0.0017(16)
F2 0.039(2) 0.0271(19) 0.048(2) 0.0047(16) 0.0058(16) -0.0045(16)
F3 0.039(2) 0.041(2) 0.052(2) -0.0038(18) 0.0137(17) 0.0033(17)
F4 0.105(4) 0.093(4) 0.129(4) -0.044(3) -0.002(3) 0.023(3)
F5 0.151(6) 0.089(4) 0.108(5) -0.017(4) -0.066(5) 0.011(4)
F6 0.066(5) 0.088(5) 0.078(5) -0.027(4) 0.022(4) -0.041(4)
F6' 0.083(7) 0.054(6) 0.070(6) -0.002(4) 0.012(4) -0.031(4)
S1 0.0217(7) 0.0260(8) 0.0453(9) -0.0004(6) 0.0069(6) 0.0000(6)
S2 0.0206(7) 0.0268(8) 0.0481(9) 0.0000(6) 0.0057(6) 0.0005(6)
S3 0.0227(8) 0.0281(8) 0.0489(9) -0.0017(7) 0.0082(6) 0.0003(6)
S4 0.0222(7) 0.0285(8) 0.0526(9) -0.0018(7) 0.0062(6) -0.0005(6)
O1 0.026(2) 0.032(2) 0.045(2) -0.0005(19) 0.0047(18) 0.0043(18)
O2 0.026(2) 0.023(2) 0.050(2) 0.0004(18) 0.0100(18) 0.0020(17)
O3 0.025(2) 0.035(2) 0.042(2) 0.0003(19) 0.0062(18) 0.0043(18)
O4 0.028(2) 0.023(2) 0.050(2) -0.0043(19) 0.0098(18) 0.0020(18)
O5 0.039(3) 0.034(3) 0.058(3) 0.006(2) 0.017(2) -0.001(2)
O6 0.036(2) 0.027(2) 0.046(3) 0.0026(19) 0.0036(19) -0.0027(19)
O7 0.035(3) 0.039(3) 0.091(4) 0.008(3) 0.010(3) -0.010(2)
O8 0.044(3) 0.032(2) 0.051(3) 0.001(2) -0.001(2) 0.003(2)
C1 0.021(3) 0.027(3) 0.051(4) 0.004(3) 0.005(3) -0.005(2)
C2 0.037(3) 0.024(3) 0.048(4) -0.001(3) 0.006(3) 0.001(3)
C3 0.031(3) 0.026(3) 0.045(3) -0.001(3) 0.008(3) 0.004(3)
C4 0.020(3) 0.033(3) 0.040(3) 0.000(3) 0.004(2) -0.001(3)
C5 0.025(3) 0.032(3) 0.044(3) 0.000(3) 0.002(3) 0.003(3)
C6 0.020(3) 0.035(3) 0.050(4) 0.001(3) 0.008(3) 0.003(3)
C7 0.030(3) 0.034(4) 0.055(4) -0.001(3) 0.013(3) -0.005(3)
C8 0.029(3) 0.032(3) 0.046(4) 0.004(3) 0.007(3) 0.004(3)
C9 0.027(3) 0.023(3) 0.043(3) -0.001(3) 0.005(3) 0.003(2)
C10 0.021(3) 0.027(3) 0.046(3) 0.000(3) 0.008(2) 0.002(2)
C11 0.026(3) 0.024(3) 0.049(4) 0.000(3) 0.007(3) 0.006(2)
C12 0.025(3) 0.026(3) 0.049(4) -0.003(3) 0.008(3) 0.004(3)
C13 0.026(3) 0.027(3) 0.045(3) 0.002(3) 0.002(3) 0.003(3)
C14 0.024(3) 0.031(3) 0.051(4) 0.003(3) 0.010(3) 0.002(3)
C15 0.027(3) 0.025(3) 0.046(4) 0.005(3) 0.005(3) -0.001(3)
C16 0.032(4) 0.030(3) 0.049(4) 0.003(3) 0.003(3) -0.004(3)
C17 0.032(4) 0.042(4) 0.049(4) 0.004(3) 0.011(3) 0.004(3)
C18 0.024(3) 0.042(4) 0.058(4) 0.007(3) 0.012(3) 0.005(3)
C19 0.024(3) 0.035(3) 0.049(4) 0.004(3) 0.005(3) 0.004(3)
C20 0.030(3) 0.026(3) 0.046(4) 0.002(3) 0.009(3) -0.004(3)
C21 0.025(3) 0.027(3) 0.051(4) -0.001(3) 0.002(3) 0.000(3)
C22 0.035(3) 0.029(3) 0.043(4) 0.000(3) 0.006(3) -0.007(3)
C23 0.030(3) 0.026(3) 0.042(3) 0.001(3) 0.001(3) 0.002(3)
C24 0.028(3) 0.029(3) 0.039(3) 0.002(3) 0.006(2) -0.003(3)
C25 0.028(3) 0.042(4) 0.039(3) 0.006(3) 0.006(3) 0.013(3)
C26 0.025(3) 0.056(4) 0.042(4) 0.007(3) 0.008(3) 0.007(3)
C27 0.031(4) 0.046(4) 0.049(4) 0.000(3) 0.009(3) -0.008(3)
C28 0.030(3) 0.035(4) 0.047(4) -0.001(3) 0.005(3) -0.001(3)
C29 0.029(3) 0.028(3) 0.041(3) 0.001(3) 0.005(3) 0.001(3)
C30 0.028(3) 0.032(3) 0.050(4) 0.002(3) 0.010(3) 0.005(3)
C31 0.036(4) 0.036(4) 0.054(4) -0.006(3) 0.007(3) 0.000(3)
C32 0.062(6) 0.070(6) 0.101(8) -0.022(6) -0.012(5) 0.012(5)
C33 0.057(5) 0.035(4) 0.095(6) -0.017(4) -0.017(4) 0.010(4)
C34 0.024(3) 0.045(4) 0.048(4) 0.003(3) 0.006(3) 0.001(3)
C35 0.029(3) 0.031(3) 0.049(4) 0.000(3) 0.008(3) 0.005(3)
C36 0.032(4) 0.037(4) 0.050(4) 0.004(3) 0.003(3) -0.005(3)
C37 0.040(4) 0.037(4) 0.052(4) -0.005(3) 0.014(3) -0.010(3)
C38 0.024(3) 0.037(4) 0.065(5) 0.001(3) 0.018(3) 0.004(3)
C39 0.020(3) 0.034(4) 0.055(4) 0.001(3) 0.005(3) -0.002(3)
C40 0.031(3) 0.026(3) 0.047(4) 0.002(3) 0.007(3) -0.002(3)
C41 0.022(3) 0.033(3) 0.047(4) 0.003(3) 0.007(3) -0.001(3)
C42 0.014(3) 0.030(3) 0.053(4) 0.003(3) 0.004(3) 0.007(2)
C43 0.029(3) 0.039(4) 0.053(4) -0.007(3) 0.008(3) 0.005(3)
C44 0.024(3) 0.038(4) 0.058(5) 0.006(3) 0.002(3) 0.015(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O6 2.374(4) . ?
Ag1 S3 2.4650(16) 2_655 ?
Ag1 S2 2.5169(17) . ?
Ag1 O8 2.589(5) . ?
Ag2 O8 2.456(5) . ?
Ag2 S1 2.4948(15) 2_545 ?
Ag2 S4 2.5404(17) . ?
Ag2 O6 2.552(4) . ?
F1 C41 1.334(7) . ?
F2 C41 1.350(7) . ?
F3 C41 1.341(7) . ?
F4 C43 1.292(8) . ?
F4 F6' 1.765(15) . ?
F5 C43 1.308(9) . ?
F6 C43 1.303(10) . ?
F6' C43 1.358(14) . ?
S1 C11 1.827(6) . ?
S1 C10 1.834(6) . ?
S1 Ag2 2.4948(15) 2 ?
S2 C13 1.825(6) . ?
S2 C14 1.844(6) . ?
S3 C31 1.817(7) . ?
S3 C30 1.848(7) . ?
S3 Ag1 2.4650(16) 2_645 ?
S4 C33 1.793(8) . ?
S4 C34 1.837(7) . ?
O1 C20 1.376(8) . ?
O1 C1 1.436(7) . ?
O2 C4 1.373(7) . ?
O2 C3 1.426(7) . ?
O3 C40 1.362(8) . ?
O3 C21 1.449(7) . ?
O4 C24 1.361(7) . ?
O4 C23 1.448(7) . ?
O5 C42 1.229(8) . ?
O6 C42 1.265(8) . ?
O7 C44 1.230(8) . ?
O8 C44 1.248(8) . ?
C1 C2 1.508(9) . ?
C2 C3 1.522(9) . ?
C4 C5 1.392(8) . ?
C4 C9 1.397(8) . ?
C5 C6 1.387(9) . ?
C6 C7 1.379(9) . ?
C7 C8 1.386(9) . ?
C8 C9 1.396(9) . ?
C9 C10 1.493(8) . ?
C11 C12 1.517(8) . ?
C12 C13 1.528(8) . ?
C14 C15 1.501(8) . ?
C15 C16 1.375(10) . ?
C15 C20 1.400(9) . ?
C16 C17 1.399(9) . ?
C17 C18 1.401(10) . ?
C18 C19 1.379(10) . ?
C19 C20 1.393(9) . ?
C21 C22 1.512(9) . ?
C22 C23 1.489(8) . ?
C24 C25 1.395(9) . ?
C24 C29 1.401(9) . ?
C25 C26 1.391(9) . ?
C26 C27 1.378(10) . ?
C27 C28 1.388(10) . ?
C28 C29 1.386(9) . ?
C29 C30 1.490(9) . ?
C31 C32 1.537(12) . ?
C32 C33 1.410(12) . ?
C34 C35 1.509(9) . ?
C35 C36 1.384(10) . ?
C35 C40 1.397(9) . ?
C36 C37 1.398(10) . ?
C37 C38 1.399(10) . ?
C38 C39 1.374(10) . ?
C39 C40 1.398(9) . ?
C41 C42 1.540(9) . ?
C43 C44 1.540(10) . ?

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
_geom_angle_publ_flag
O6 Ag1 S3 126.05(12) . 2_655 ?
O6 Ag1 S2 106.01(11) . . ?
S3 Ag1 S2 127.38(6) 2_655 . ?
O6 Ag1 O8 79.95(15) . . ?
S3 Ag1 O8 101.73(11) 2_655 . ?
S2 Ag1 O8 93.49(12) . . ?
O8 Ag2 S1 133.57(12) . 2_545 ?
O8 Ag2 S4 93.39(12) . . ?
S1 Ag2 S4 131.34(5) 2_545 . ?
O8 Ag2 O6 79.17(14) . . ?
S1 Ag2 O6 99.64(11) 2_545 . ?
S4 Ag2 O6 101.53(11) . . ?
C43 F4 F6' 49.9(7) . . ?
C43 F6' F4 46.7(5) . . ?
C11 S1 C10 102.6(3) . . ?
C11 S1 Ag2 107.5(2) . 2 ?
C10 S1 Ag2 105.43(19) . 2 ?
C13 S2 C14 103.8(3) . . ?
C13 S2 Ag1 105.6(2) . . ?
C14 S2 Ag1 98.0(2) . . ?
C31 S3 C30 102.6(3) . . ?
C31 S3 Ag1 103.1(2) . 2_645 ?
C30 S3 Ag1 105.6(2) . 2_645 ?
C33 S4 C34 102.6(4) . . ?
C33 S4 Ag2 110.9(3) . . ?
C34 S4 Ag2 104.2(2) . . ?
C20 O1 C1 118.3(5) . . ?
C4 O2 C3 117.2(4) . . ?
C40 O3 C21 117.9(5) . . ?
C24 O4 C23 118.6(5) . . ?
C42 O6 Ag1 113.5(4) . . ?
C42 O6 Ag2 126.5(4) . . ?
Ag1 O6 Ag2 102.05(16) . . ?
C44 O8 Ag2 101.7(4) . . ?
C44 O8 Ag1 128.4(4) . . ?
Ag2 O8 Ag1 98.79(16) . . ?
O1 C1 C2 106.8(5) . . ?
C1 C2 C3 114.3(5) . . ?
O2 C3 C2 106.4(5) . . ?
O2 C4 C5 124.3(6) . . ?
O2 C4 C9 115.0(5) . . ?
C5 C4 C9 120.7(6) . . ?
C6 C5 C4 119.6(6) . . ?
C7 C6 C5 120.8(6) . . ?
C6 C7 C8 119.2(6) . . ?
C7 C8 C9 121.6(6) . . ?
C8 C9 C4 118.1(5) . . ?
C8 C9 C10 120.4(5) . . ?
C4 C9 C10 121.6(5) . . ?
C9 C10 S1 114.5(4) . . ?
C12 C11 S1 112.5(4) . . ?
C11 C12 C13 113.1(5) . . ?
C12 C13 S2 112.8(4) . . ?
C15 C14 S2 114.7(4) . . ?
C16 C15 C20 119.2(6) . . ?
C16 C15 C14 121.3(6) . . ?
C20 C15 C14 119.5(6) . . ?
C15 C16 C17 121.8(6) . . ?
C16 C17 C18 117.9(7) . . ?
C19 C18 C17 121.2(6) . . ?
C18 C19 C20 119.8(6) . . ?
O1 C20 C19 124.4(6) . . ?
O1 C20 C15 115.5(5) . . ?
C19 C20 C15 120.1(6) . . ?
O3 C21 C22 106.9(5) . . ?
C23 C22 C21 115.0(5) . . ?
O4 C23 C22 107.3(5) . . ?
O4 C24 C25 124.8(6) . . ?
O4 C24 C29 114.7(5) . . ?
C25 C24 C29 120.5(6) . . ?
C26 C25 C24 119.2(6) . . ?
C27 C26 C25 120.9(6) . . ?
C26 C27 C28 119.3(6) . . ?
C29 C28 C27 121.5(6) . . ?
C28 C29 C24 118.5(6) . . ?
C28 C29 C30 121.0(6) . . ?
C24 C29 C30 120.4(6) . . ?
C29 C30 S3 110.3(4) . . ?
C32 C31 S3 113.0(5) . . ?
C33 C32 C31 121.7(9) . . ?
C32 C33 S4 121.9(6) . . ?
C35 C34 S4 112.8(5) . . ?
C36 C35 C40 119.3(6) . . ?
C36 C35 C34 121.4(6) . . ?
C40 C35 C34 119.3(6) . . ?
C35 C36 C37 121.1(6) . . ?
C36 C37 C38 118.9(7) . . ?
C39 C38 C37 120.4(6) . . ?
C38 C39 C40 120.4(6) . . ?
O3 C40 C35 115.5(5) . . ?
O3 C40 C39 124.7(6) . . ?
C35 C40 C39 119.8(6) . . ?
F1 C41 F3 107.2(5) . . ?
F1 C41 F2 106.3(5) . . ?
F3 C41 F2 105.7(5) . . ?
F1 C41 C42 110.8(5) . . ?
F3 C41 C42 112.3(5) . . ?
F2 C41 C42 114.1(5) . . ?
O5 C42 O6 129.4(6) . . ?
O5 C42 C41 115.1(6) . . ?
O6 C42 C41 115.5(6) . . ?
F4 C43 F6 123.6(8) . . ?
F4 C43 F5 100.4(7) . . ?
F6 C43 F5 91.3(8) . . ?
F4 C43 F6' 83.4(9) . . ?
F6 C43 F6' 50.4(7) . . ?
F5 C43 F6' 131.1(9) . . ?
F4 C43 C44 111.4(6) . . ?
F6 C43 C44 114.8(6) . . ?
F5 C43 C44 111.3(6) . . ?
F6' C43 C44 112.2(8) . . ?
O7 C44 O8 129.3(7) . . ?
O7 C44 C43 115.2(7) . . ?
O8 C44 C43 115.5(6) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.30
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.930
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.151

#===========================================END