# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H10 Ag O6 P'
_chemical_formula_sum            'C14 H10 Ag O6 P'
_chemical_formula_weight         413.06

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'
Ag Ag -0.8971 1.1015 '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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab '

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

_cell_length_a                   7.9663(9)
_cell_length_b                   11.4723(13)
_cell_length_c                   14.0805(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1286.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            4956
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.18
_reflns_number_total             1148
_reflns_number_gt                1065
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0399P)²+2.5725P] where P=(Fo²+2Fc²)/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         1148
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.5000 -0.14547(3) 0.2500 0.04210(18) Uani 1 2 d S . .
C1 C 0.5965(4) 0.3632(2) 0.1390(2) 0.0270(6) Uani 1 1 d . . .
C2 C 0.4215(4) 0.3161(3) 0.1289(2) 0.0266(6) Uani 1 1 d . . .
C3 C 0.3074(4) 0.3796(3) 0.0750(2) 0.0328(7) Uani 1 1 d . . .
H3 H 0.3403 0.4495 0.0472 0.039 Uiso 1 1 calc R . .
C4 C 0.1447(4) 0.3392(3) 0.0622(2) 0.0387(8) Uani 1 1 d . . .
H4 H 0.0695 0.3814 0.0251 0.046 Uiso 1 1 calc R . .
C5 C 0.0946(4) 0.2362(3) 0.1047(2) 0.0353(7) Uani 1 1 d . . .
H5 H 0.0079 0.1911 0.0718 0.042 Uiso 1 1 calc R . .
C6 C 0.2068(4) 0.1742(3) 0.1596(2) 0.0318(7) Uani 1 1 d . . .
H6 H 0.1714 0.1057 0.1887 0.038 Uiso 1 1 calc R . .
C7 C 0.3724(4) 0.2114(3) 0.1725(2) 0.0269(6) Uani 1 1 d . . .
O1 O 0.6015(3) 0.47785(19) 0.1364(2) 0.0437(6) Uani 1 1 d . . .
H1 H 0.6984 0.4999 0.1442 0.066 Uiso 1 1 calc R . .
O2 O 0.7177(3) 0.30229(19) 0.15004(18) 0.0387(5) Uani 1 1 d . . .
O3 O 0.3877(3) 0.0464(2) 0.3109(2) 0.0445(6) Uani 1 1 d . . .
P1 P 0.5000 0.12075(10) 0.2500 0.0293(3) Uani 1 2 d S . .

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 0.0401(3) 0.0274(2) 0.0589(3) 0.000 -0.00409(16) 0.000
C1 0.0239(15) 0.0300(15) 0.0272(14) -0.0009(11) 0.0028(12) -0.0011(12)
C2 0.0216(14) 0.0285(14) 0.0299(14) -0.0045(12) 0.0035(11) 0.0007(12)
C3 0.0319(16) 0.0315(15) 0.0351(16) 0.0015(13) -0.0008(13) 0.0014(13)
C4 0.0298(16) 0.0439(18) 0.0423(18) -0.0041(15) -0.0122(14) 0.0081(14)
C5 0.0225(15) 0.0397(17) 0.0436(17) -0.0114(14) -0.0066(13) 0.0006(13)
C6 0.0237(15) 0.0293(15) 0.0425(17) -0.0050(13) -0.0013(13) -0.0014(12)
C7 0.0193(13) 0.0274(14) 0.0340(15) -0.0051(12) -0.0008(11) 0.0015(11)
O1 0.0282(11) 0.0283(12) 0.0747(17) 0.0069(11) -0.0075(12) -0.0026(9)
O2 0.0225(11) 0.0334(12) 0.0603(14) 0.0003(10) 0.0018(10) 0.0012(9)
O3 0.0290(11) 0.0304(12) 0.0740(17) 0.0157(11) -0.0067(12) -0.0074(10)
P1 0.0195(5) 0.0175(5) 0.0508(7) 0.000 -0.0048(4) 0.000

_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 O3 2.527(3) 4_655 ?
Ag1 O3 2.527(3) . ?
Ag1 C5 2.568(3) 7_655 ?
Ag1 C5 2.568(3) 6_656 ?
C1 O2 1.201(4) . ?
C1 O1 1.316(4) . ?
C1 C2 1.502(4) . ?
C2 C3 1.391(4) . ?
C2 C7 1.405(4) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(4) . ?
C5 Ag1 2.568(3) 6_566 ?
C5 H5 0.9800 . ?
C6 C7 1.399(4) . ?
C6 H6 0.9300 . ?
C7 P1 1.818(3) . ?
O1 H1 0.8200 . ?
O3 P1 1.505(2) . ?
P1 O3 1.505(2) 4_655 ?
P1 C7 1.818(3) 4_655 ?

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
O3 Ag1 O3 58.78(11) 4_655 . ?
O3 Ag1 C5 107.10(10) 4_655 7_655 ?
O3 Ag1 C5 128.85(9) . 7_655 ?
O3 Ag1 C5 128.85(9) 4_655 6_656 ?
O3 Ag1 C5 107.10(10) . 6_656 ?
C5 Ag1 C5 116.16(16) 7_655 6_656 ?
O2 C1 O1 124.1(3) . . ?
O2 C1 C2 123.3(3) . . ?
O1 C1 C2 112.6(3) . . ?
C3 C2 C7 120.3(3) . . ?
C3 C2 C1 118.1(3) . . ?
C7 C2 C1 121.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 Ag1 91.0(2) . 6_566 ?
C4 C5 Ag1 88.7(2) . 6_566 ?
C6 C5 H5 116.7 . . ?
C4 C5 H5 116.7 . . ?
Ag1 C5 H5 116.7 6_566 . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 117.8(3) . . ?
C6 C7 P1 115.5(2) . . ?
C2 C7 P1 126.6(2) . . ?
C1 O1 H1 109.5 . . ?
P1 O3 Ag1 95.13(13) . . ?
O3 P1 O3 111.0(2) 4_655 . ?
O3 P1 C7 109.51(13) 4_655 4_655 ?
O3 P1 C7 108.33(14) . 4_655 ?
O3 P1 C7 108.33(14) 4_655 . ?
O3 P1 C7 109.51(13) . . ?
C7 P1 C7 110.19(19) 4_655 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.82 1.72 2.523(3) 166.1 6_666

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.18
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 980093'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H8 Ag3 O6 P'
_chemical_formula_sum            'C14 H8 Ag3 O6 P'
_chemical_formula_weight         626.78

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'
P P 0.1023 0.0942 '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   'Iba2 '
_symmetry_space_group_name_Hall  'I2-2c '

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

_cell_length_a                   18.151(3)
_cell_length_b                   26.476(4)
_cell_length_c                   5.9595(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2864.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    4.204
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            5899
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.19
_reflns_number_total             2419
_reflns_number_gt                2371
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0304P)²+2.9838P] where P=(Fo²+2Fc²)/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   0.01(3)
_refine_ls_number_reflns         2419
_refine_ls_number_parameters     217
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.077479(18) 0.306836(13) 0.43077(8) 0.03736(11) Uani 1 1 d . . .
Ag2 Ag 0.091147(17) 0.234040(14) -0.00504(7) 0.03756(11) Uani 1 1 d . . .
Ag3 Ag 0.24242(2) 0.285300(14) 0.29004(8) 0.04038(11) Uani 1 1 d . . .
C1 C 0.08655(19) 0.19671(15) 0.4789(8) 0.0251(9) Uani 1 1 d . . .
C2 C 0.1071(2) 0.14269(16) 0.5283(7) 0.0268(8) Uani 1 1 d . . .
C3 C 0.0582(3) 0.11198(18) 0.6445(10) 0.0415(11) Uani 1 1 d . . .
H3 H 0.0131 0.1250 0.6907 0.050 Uiso 1 1 calc R . .
C4 C 0.0755(3) 0.0625(2) 0.6926(10) 0.0444(13) Uani 1 1 d . . .
H4 H 0.0425 0.0426 0.7729 0.053 Uiso 1 1 calc R . .
C5 C 0.1421(3) 0.04228(17) 0.6214(9) 0.0399(11) Uani 1 1 d . . .
H5 H 0.1536 0.0087 0.6513 0.048 Uiso 1 1 calc R . .
C6 C 0.1908(2) 0.07256(15) 0.5056(8) 0.0323(9) Uani 1 1 d . . .
H6 H 0.2354 0.0589 0.4581 0.039 Uiso 1 1 calc R . .
C7 C 0.17551(19) 0.12296(14) 0.4578(7) 0.0243(8) Uani 1 1 d . . .
C8 C 0.30553(19) 0.11569(15) 0.1852(7) 0.0260(8) Uani 1 1 d . . .
C9 C 0.2836(2) 0.08247(17) 0.0181(8) 0.0325(9) Uani 1 1 d . . .
H9 H 0.2364 0.0850 -0.0415 0.039 Uiso 1 1 calc R . .
C10 C 0.3307(2) 0.04575(16) -0.0609(9) 0.0377(10) Uani 1 1 d . . .
H10 H 0.3147 0.0228 -0.1686 0.045 Uiso 1 1 calc R . .
C11 C 0.4020(2) 0.04309(17) 0.0207(9) 0.0381(10) Uani 1 1 d . . .
H11 H 0.4341 0.0187 -0.0344 0.046 Uiso 1 1 calc R . .
C12 C 0.4256(2) 0.07640(19) 0.1829(9) 0.0348(10) Uani 1 1 d . . .
H12 H 0.4739 0.0746 0.2341 0.042 Uiso 1 1 calc R . .
C13 C 0.3779(2) 0.11311(14) 0.2725(7) 0.0261(8) Uani 1 1 d . . .
C14 C 0.4062(2) 0.14869(17) 0.4495(9) 0.0313(10) Uani 1 1 d . . .
O1 O 0.03401(16) 0.20521(12) 0.3487(6) 0.0364(8) Uani 1 1 d . . .
O2 O 0.12498(16) 0.23139(11) 0.5716(6) 0.0349(8) Uani 1 1 d . . .
O3 O 0.19476(15) 0.18041(13) 0.0881(5) 0.0357(7) Uani 1 1 d . . .
O4 O 0.27665(16) 0.20057(11) 0.4258(7) 0.0349(7) Uani 1 1 d . . .
O5 O 0.3923(2) 0.13896(13) 0.6485(6) 0.0450(8) Uani 1 1 d . . .
O6 O 0.44430(16) 0.18516(12) 0.3741(6) 0.0369(8) Uani 1 1 d . . .
P1 P 0.23798(5) 0.16070(4) 0.2874(2) 0.0247(2) 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 0.03883(18) 0.03104(18) 0.0422(2) 0.00414(17) -0.00355(15) 0.00180(13)
Ag2 0.03630(17) 0.0397(2) 0.0367(2) 0.00671(17) -0.00454(16) 0.00176(14)
Ag3 0.0541(2) 0.0397(2) 0.02728(18) 0.00002(18) -0.00686(17) 0.00144(16)
C1 0.0260(18) 0.026(2) 0.023(2) 0.005(2) 0.0042(16) 0.0044(14)
C2 0.0322(18) 0.026(2) 0.023(2) 0.0016(19) 0.0018(17) -0.0010(15)
C3 0.035(2) 0.038(2) 0.051(3) 0.005(3) 0.011(2) -0.0028(18)
C4 0.048(3) 0.036(3) 0.049(3) 0.002(3) 0.012(2) -0.010(2)
C5 0.053(3) 0.0242(19) 0.042(3) 0.007(2) 0.002(2) -0.0017(18)
C6 0.0358(19) 0.026(2) 0.035(2) -0.001(2) 0.0003(19) 0.0054(15)
C7 0.0259(15) 0.0244(18) 0.023(2) 0.0032(18) -0.0012(15) 0.0000(13)
C8 0.0232(17) 0.026(2) 0.029(2) 0.0004(18) 0.0029(16) -0.0005(14)
C9 0.0305(18) 0.039(2) 0.028(2) -0.003(2) 0.0001(18) -0.0012(17)
C10 0.048(2) 0.031(2) 0.034(3) -0.010(2) 0.009(2) -0.0056(19)
C11 0.044(2) 0.030(2) 0.040(3) -0.002(2) 0.012(2) 0.0105(18)
C12 0.0273(19) 0.035(2) 0.042(3) 0.005(2) 0.0034(18) 0.0051(16)
C13 0.0300(18) 0.024(2) 0.024(2) 0.0048(19) 0.0027(17) -0.0019(15)
C14 0.0282(18) 0.027(2) 0.039(3) -0.002(2) -0.005(2) 0.0014(16)
O1 0.0313(15) 0.0386(17) 0.039(2) 0.0030(15) -0.0038(13) 0.0060(13)
O2 0.0376(16) 0.0252(14) 0.042(2) -0.0027(14) -0.0039(15) 0.0030(12)
O3 0.0306(14) 0.0462(18) 0.0304(16) 0.0114(15) 0.0050(12) 0.0109(13)
O4 0.0386(14) 0.0277(14) 0.0384(18) -0.0059(16) 0.0106(16) -0.0042(12)
O5 0.066(2) 0.041(2) 0.0275(18) 0.0004(18) -0.0051(17) -0.0147(16)
O6 0.0287(14) 0.0322(16) 0.050(2) 0.0020(16) 0.0037(14) -0.0073(12)
P1 0.0258(5) 0.0234(5) 0.0249(5) 0.0026(5) 0.0036(4) 0.0032(4)

_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 O5 2.278(4) 6_554 ?
Ag1 O2 2.332(3) . ?
Ag1 O6 2.450(3) 3_455 ?
Ag1 Ag3 3.1610(7) . ?
Ag1 Ag2 3.2437(7) . ?
Ag2 O6 2.347(3) 6_554 ?
Ag2 O3 2.421(3) . ?
Ag2 O1 2.470(3) . ?
Ag2 O1 2.550(3) 8_444 ?
Ag2 O2 2.598(4) 1_554 ?
Ag2 Ag3 3.2983(7) 6_554 ?
Ag3 O4 2.230(4) 6_554 ?
Ag3 O3 2.298(3) 6 ?
Ag3 O4 2.465(3) . ?
Ag3 Ag2 3.2983(7) 6 ?
C1 O1 1.250(5) . ?
C1 O2 1.279(5) . ?
C1 C2 1.507(6) . ?
C2 C3 1.389(6) . ?
C2 C7 1.412(5) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(6) . ?
C6 H6 0.9300 . ?
C7 P1 1.821(4) . ?
C8 C9 1.387(6) . ?
C8 C13 1.415(6) . ?
C8 P1 1.815(4) . ?
C9 C10 1.378(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.505(6) . ?
C14 O5 1.240(7) . ?
C14 O6 1.269(5) . ?
O1 Ag2 2.550(3) 8_445 ?
O2 Ag2 2.598(4) 1_556 ?
O3 P1 1.516(3) . ?
O3 Ag3 2.298(3) 6_554 ?
O4 P1 1.512(3) . ?
O4 Ag3 2.230(4) 6 ?
O5 Ag1 2.278(4) 6 ?
O6 Ag2 2.347(3) 6 ?
O6 Ag1 2.450(3) 3 ?

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
O5 Ag1 O2 135.76(13) 6_554 . ?
O5 Ag1 O6 94.65(13) 6_554 3_455 ?
O2 Ag1 O6 119.24(11) . 3_455 ?
O5 Ag1 Ag3 71.94(10) 6_554 . ?
O2 Ag1 Ag3 65.84(8) . . ?
O6 Ag1 Ag3 156.01(9) 3_455 . ?
O5 Ag1 Ag2 76.39(9) 6_554 . ?
O2 Ag1 Ag2 75.57(9) . . ?
O6 Ag1 Ag2 90.95(9) 3_455 . ?
Ag3 Ag1 Ag2 66.918(13) . . ?
O6 Ag2 O3 144.87(11) 6_554 . ?
O6 Ag2 O1 115.37(12) 6_554 . ?
O3 Ag2 O1 87.09(10) . . ?
O6 Ag2 O1 85.63(10) 6_554 8_444 ?
O3 Ag2 O1 126.50(11) . 8_444 ?
O1 Ag2 O1 79.94(6) . 8_444 ?
O6 Ag2 O2 77.96(11) 6_554 1_554 ?
O3 Ag2 O2 91.33(10) . 1_554 ?
O1 Ag2 O2 156.90(10) . 1_554 ?
O1 Ag2 O2 82.56(10) 8_444 1_554 ?
O6 Ag2 Ag1 71.52(9) 6_554 . ?
O3 Ag2 Ag1 102.96(8) . . ?
O1 Ag2 Ag1 57.87(8) . . ?
O1 Ag2 Ag1 112.55(8) 8_444 . ?
O2 Ag2 Ag1 144.27(7) 1_554 . ?
O6 Ag2 Ag3 106.20(8) 6_554 6_554 ?
O3 Ag2 Ag3 44.14(7) . 6_554 ?
O1 Ag2 Ag3 130.73(7) . 6_554 ?
O1 Ag2 Ag3 130.00(8) 8_444 6_554 ?
O2 Ag2 Ag3 54.53(6) 1_554 6_554 ?
Ag1 Ag2 Ag3 117.306(15) . 6_554 ?
O4 Ag3 O3 139.76(12) 6_554 6 ?
O4 Ag3 O4 120.77(13) 6_554 . ?
O3 Ag3 O4 88.89(12) 6 . ?
O4 Ag3 Ag1 94.64(8) 6_554 . ?
O3 Ag3 Ag1 101.16(7) 6 . ?
O4 Ag3 Ag1 108.41(7) . . ?
O4 Ag3 Ag2 121.92(8) 6_554 6 ?
O3 Ag3 Ag2 47.21(7) 6 6 ?
O4 Ag3 Ag2 60.41(7) . 6 ?
Ag1 Ag3 Ag2 142.87(2) . 6 ?
O1 C1 O2 123.7(4) . . ?
O1 C1 C2 118.7(4) . . ?
O2 C1 C2 117.6(3) . . ?
C3 C2 C7 119.6(4) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C2 C1 120.7(4) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 122.1(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 118.0(4) . . ?
C6 C7 P1 121.0(3) . . ?
C2 C7 P1 120.7(3) . . ?
C9 C8 C13 120.0(4) . . ?
C9 C8 P1 117.6(3) . . ?
C13 C8 P1 122.4(3) . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 117.7(4) . . ?
C12 C13 C14 119.2(4) . . ?
C8 C13 C14 123.0(4) . . ?
O5 C14 O6 127.4(5) . . ?
O5 C14 C13 118.1(4) . . ?
O6 C14 C13 114.5(4) . . ?
C1 O1 Ag2 105.4(3) . . ?
C1 O1 Ag2 121.4(3) . 8_445 ?
Ag2 O1 Ag2 124.97(12) . 8_445 ?
C1 O2 Ag1 105.0(2) . . ?
C1 O2 Ag2 108.0(3) . 1_556 ?
Ag1 O2 Ag2 103.83(12) . 1_556 ?
P1 O3 Ag3 119.01(16) . 6_554 ?
P1 O3 Ag2 141.58(19) . . ?
Ag3 O3 Ag2 88.65(11) 6_554 . ?
P1 O4 Ag3 125.18(19) . 6 ?
P1 O4 Ag3 109.8(2) . . ?
Ag3 O4 Ag3 97.34(11) 6 . ?
C14 O5 Ag1 121.8(3) . 6 ?
C14 O6 Ag2 115.8(3) . 6 ?
C14 O6 Ag1 123.6(3) . 3 ?
Ag2 O6 Ag1 98.59(11) 6 3 ?
O4 P1 O3 115.3(2) . . ?
O4 P1 C8 109.14(18) . . ?
O3 P1 C8 108.22(19) . . ?
O4 P1 C7 111.6(2) . . ?
O3 P1 C7 107.67(17) . . ?
C8 P1 C7 104.32(18) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.170
_database_code_depnum_ccdc_archive 'CCDC 980094'
