# 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H9 Ag2 Cr2 N12 O7.50'
_chemical_formula_weight         713.01

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   22.870(5)
_cell_length_b                   34.647(7)
_cell_length_c                   9.535(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7555(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5488
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4989
_exptl_absorpt_correction_T_max  0.5643
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6334
_diffrn_reflns_av_R_equivalents  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3910
_reflns_number_gt                3829
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0295P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   0.018(19)
_refine_ls_number_reflns         3910
_refine_ls_number_parameters     282
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.322816(12) 0.125204(8) 0.63884(3) 0.03788(7) Uani 1 1 d . . .
Ag2 Ag 0.441267(11) 0.141105(7) 0.96205(2) 0.03528(7) Uani 1 1 d . . .
Cr1 Cr 0.39649(2) 0.293723(14) 1.07970(6) 0.02908(11) Uani 1 1 d . . .
Cr2 Cr 0.41080(2) 0.219655(15) 1.25036(6) 0.03141(12) Uani 1 1 d . . .
O1 O 0.39559(13) 0.18213(8) 1.1559(3) 0.0535(7) Uani 1 1 d . . .
O2 O 0.44335(10) 0.25626(8) 1.1443(3) 0.0502(7) Uani 1 1 d . . .
O3 O 0.45653(12) 0.20838(9) 1.3705(3) 0.0592(8) Uani 1 1 d . . .
O4 O 0.35165(11) 0.23574(8) 1.3224(3) 0.0444(6) Uani 1 1 d . . .
O5 O 0.42898(10) 0.31389(7) 0.9491(3) 0.0410(6) Uani 1 1 d . . .
O6 O 0.33649(10) 0.27450(7) 1.0259(3) 0.0399(6) Uani 1 1 d . . .
O7 O 0.38335(12) 0.32607(8) 1.1986(3) 0.0473(6) Uani 1 1 d . . .
N1 N 0.49725(11) 0.06394(8) 1.7031(3) 0.0338(6) Uani 1 1 d . . .
N2 N 0.53247(12) 0.09694(8) 1.7036(3) 0.0343(6) Uani 1 1 d . . .
N3 N 0.50978(10) 0.08443(7) 1.4904(2) 0.0239(5) Uani 1 1 d . . .
N4 N 0.50591(11) 0.08803(7) 1.3452(2) 0.0259(5) Uani 1 1 d . . .
N5 N 0.48314(12) 0.11088(8) 1.1432(3) 0.0340(6) Uani 1 1 d . . .
N6 N 0.51594(13) 0.07759(9) 1.1221(3) 0.0384(7) Uani 1 1 d . . .
N7 N 0.32210(12) -0.06373(8) 1.0521(3) 0.0304(6) Uani 1 1 d . . .
N8 N 0.35689(13) -0.07330(8) 0.9372(3) 0.0351(6) Uani 1 1 d . . .
N9 N 0.34546(11) -0.01152(7) 0.9423(3) 0.0267(5) Uani 1 1 d . . .
N10 N 0.35111(11) 0.02693(7) 0.9064(3) 0.0264(5) Uani 1 1 d . . .
N11 N 0.38347(11) 0.08539(7) 0.8981(3) 0.0301(5) Uani 1 1 d . . .
N12 N 0.33940(12) 0.08084(8) 0.7971(3) 0.0316(6) Uani 1 1 d . . .
C1 C 0.53980(16) 0.10772(9) 1.5765(4) 0.0352(7) Uani 1 1 d . . .
H1A H 0.5625 0.1286 1.5481 0.042 Uiso 1 1 calc R . .
C2 C 0.48386(13) 0.05727(9) 1.5731(3) 0.0301(6) Uani 1 1 d . . .
H2A H 0.4603 0.0372 1.5414 0.036 Uiso 1 1 calc R . .
C3 C 0.47744(14) 0.11662(10) 1.2769(3) 0.0311(7) Uani 1 1 d . . .
H3A H 0.4573 0.1369 1.3186 0.037 Uiso 1 1 calc R . .
C4 C 0.52891(14) 0.06473(10) 1.2464(4) 0.0342(7) Uani 1 1 d . . .
H4A H 0.5508 0.0427 1.2645 0.041 Uiso 1 1 calc R . .
C5 C 0.31530(14) -0.02653(9) 1.0527(4) 0.0310(7) Uani 1 1 d . . .
H5A H 0.2935 -0.0125 1.1175 0.037 Uiso 1 1 calc R . .
C6 C 0.36996(15) -0.04147(9) 0.8744(4) 0.0346(7) Uani 1 1 d . . .
H6A H 0.3929 -0.0395 0.7942 0.041 Uiso 1 1 calc R . .
C7 C 0.38918(13) 0.05279(9) 0.9609(4) 0.0303(6) Uani 1 1 d . . .
H7A H 0.4155 0.0477 1.0329 0.036 Uiso 1 1 calc R . .
C8 C 0.32092(14) 0.04582(9) 0.8053(4) 0.0330(7) Uani 1 1 d . . .
H8A H 0.2915 0.0352 0.7504 0.040 Uiso 1 1 calc R . .
O1W O 0.2500 0.2500 0.6655(6) 0.0826(15) Uiso 1 2 d S . .
H1WA H 0.2470 0.2604 0.7458 0.099 Uiso 0.50 1 d PR . .
H1WB H 0.2409 0.2627 0.5923 0.099 Uiso 0.50 1 d PR . .


_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 N12 2.187(3) . ?
Ag1 N2 2.214(3) 11_453 ?
Ag1 N8 2.445(3) 12_554 ?
Ag1 Ag2 3.1396(7) 11_454 ?
Ag2 N7 2.207(3) 12_554 ?
Ag2 N5 2.235(3) . ?
Ag2 N11 2.418(3) . ?
Ag2 O1 2.555(3) . ?
Ag2 Ag1 3.1397(7) 3 ?
Cr1 O5 1.609(3) . ?
Cr1 O6 1.609(2) . ?
Cr1 O7 1.622(3) . ?
Cr1 O2 1.792(3) . ?
Cr2 O3 1.600(3) . ?
Cr2 O4 1.616(2) . ?
Cr2 O1 1.619(3) . ?
Cr2 O2 1.785(3) . ?
N1 C2 1.297(4) . ?
N1 N2 1.399(4) . ?
N2 C1 1.279(5) . ?
N2 Ag1 2.214(3) 3_556 ?
N3 C1 1.340(4) . ?
N3 C2 1.363(4) . ?
N3 N4 1.393(3) . ?
N4 C4 1.347(4) . ?
N4 C3 1.353(4) . ?
N5 C3 1.296(4) . ?
N5 N6 1.391(4) . ?
N6 C4 1.301(4) . ?
N7 C5 1.298(4) . ?
N7 N8 1.394(4) . ?
N7 Ag2 2.207(3) 16_545 ?
N8 C6 1.290(4) . ?
N8 Ag1 2.446(3) 16_545 ?
N9 C6 1.345(4) . ?
N9 C5 1.362(4) . ?
N9 N10 1.381(3) . ?
N10 C8 1.355(4) . ?
N10 C7 1.353(4) . ?
N11 C7 1.285(4) . ?
N11 N12 1.403(4) . ?
N12 C8 1.287(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Ag1 N2 158.28(10) . 11_453 ?
N12 Ag1 N8 105.58(10) . 12_554 ?
N2 Ag1 N8 96.10(10) 11_453 12_554 ?
N12 Ag1 Ag2 83.47(8) . 11_454 ?
N2 Ag1 Ag2 81.75(8) 11_453 11_454 ?
N8 Ag1 Ag2 136.00(7) 12_554 11_454 ?
N7 Ag2 N5 157.79(10) 12_554 . ?
N7 Ag2 N11 108.43(9) 12_554 . ?
N5 Ag2 N11 93.14(10) . . ?
N7 Ag2 O1 92.81(10) 12_554 . ?
N5 Ag2 O1 82.92(10) . . ?
N11 Ag2 O1 113.77(9) . . ?
N7 Ag2 Ag1 96.13(7) 12_554 3 ?
N5 Ag2 Ag1 71.16(7) . 3 ?
N11 Ag2 Ag1 108.91(7) . 3 ?
O1 Ag2 Ag1 130.75(7) . 3 ?
O5 Cr1 O6 109.08(14) . . ?
O5 Cr1 O7 109.04(14) . . ?
O6 Cr1 O7 110.53(14) . . ?
O5 Cr1 O2 107.70(13) . . ?
O6 Cr1 O2 108.64(13) . . ?
O7 Cr1 O2 111.77(15) . . ?
O3 Cr2 O4 109.09(16) . . ?
O3 Cr2 O1 110.03(17) . . ?
O4 Cr2 O1 109.47(15) . . ?
O3 Cr2 O2 107.86(15) . . ?
O4 Cr2 O2 110.18(13) . . ?
O1 Cr2 O2 110.18(16) . . ?
Cr2 O1 Ag2 139.57(16) . . ?
Cr2 O2 Cr1 117.38(13) . . ?
C2 N1 N2 106.6(3) . . ?
C1 N2 N1 108.1(3) . . ?
C1 N2 Ag1 125.0(2) . 3_556 ?
N1 N2 Ag1 126.8(2) . 3_556 ?
C1 N3 C2 106.5(2) . . ?
C1 N3 N4 126.0(3) . . ?
C2 N3 N4 127.5(2) . . ?
C4 N4 C3 106.9(3) . . ?
C4 N4 N3 128.0(2) . . ?
C3 N4 N3 125.1(3) . . ?
C3 N5 N6 108.9(3) . . ?
C3 N5 Ag2 130.1(2) . . ?
N6 N5 Ag2 120.5(2) . . ?
C4 N6 N5 106.0(3) . . ?
C5 N7 N8 107.9(3) . . ?
C5 N7 Ag2 133.2(2) . 16_545 ?
N8 N7 Ag2 116.99(19) . 16_545 ?
C6 N8 N7 107.1(3) . . ?
C6 N8 Ag1 112.6(2) . 16_545 ?
N7 N8 Ag1 134.2(2) . 16_545 ?
C6 N9 C5 106.7(3) . . ?
C6 N9 N10 125.9(2) . . ?
C5 N9 N10 127.4(3) . . ?
C8 N10 C7 106.3(3) . . ?
C8 N10 N9 126.5(3) . . ?
C7 N10 N9 127.2(3) . . ?
C7 N11 N12 107.1(2) . . ?
C7 N11 Ag2 121.9(2) . . ?
N12 N11 Ag2 130.95(19) . . ?
C8 N12 N11 107.5(3) . . ?
C8 N12 Ag1 130.3(2) . . ?
N11 N12 Ag1 121.30(19) . . ?
N2 C1 N3 109.7(3) . . ?
N1 C2 N3 109.1(3) . . ?
N5 C3 N4 108.2(3) . . ?
N6 C4 N4 110.0(3) . . ?
N7 C5 N9 108.4(3) . . ?
N8 C6 N9 109.9(3) . . ?
N11 C7 N10 109.8(3) . . ?
N12 C8 N10 109.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 988556'
#######################################################################
#
#                 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 Ag9 Cr8 F6 N36 O34 P'
_chemical_formula_weight         2904.69

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
F F 0.0171 0.0103 '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                   12.83740(10)
_cell_length_b                   13.000
_cell_length_c                   13.2175(5)
_cell_angle_alpha                118.924(8)
_cell_angle_beta                 102.910(15)
_cell_angle_gamma                99.902(12)
_cell_volume                     1777.59(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    3.730
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4941
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13549
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7474
_reflns_number_gt                6969
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0503P)²+3.1080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7474
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 1.72776(3) 0.60773(3) 0.76173(2) 0.02908(8) Uani 1 1 d . . .
Ag2 Ag 2.5000 0.5000 1.0000 0.03458(11) Uani 1 2 d S . .
Ag3 Ag 1.73033(3) 0.28237(3) 0.60865(3) 0.03045(8) Uani 1 1 d . . .
Ag4 Ag 1.74916(3) 0.44479(3) 0.94949(3) 0.02993(9) Uani 1 1 d . . .
Ag5 Ag 1.96829(3) 0.31950(3) 0.54567(3) 0.04473(10) Uani 1 1 d . . .
Cr1 Cr 2.46148(5) 0.27004(6) 0.66572(6) 0.02776(14) Uani 1 1 d . . .
Cr2 Cr 2.19825(5) 0.20761(6) 0.53240(6) 0.02568(13) Uani 1 1 d . . .
Cr3 Cr 1.99090(5) 0.64405(6) 0.68755(6) 0.02996(14) Uani 1 1 d . . .
Cr4 Cr 1.98514(5) 0.51332(7) 0.83704(6) 0.03121(15) Uani 1 1 d . . .
N1 N 1.5583(3) -0.2573(3) 0.6692(3) 0.0366(8) Uani 1 1 d . . .
N2 N 1.6697(3) -0.2307(3) 0.7389(4) 0.0339(8) Uani 1 1 d . . .
N3 N 1.7693(3) 0.9450(3) 1.2461(3) 0.0243(6) Uani 1 1 d . . .
N4 N 1.6584(3) -0.0727(3) 0.7264(3) 0.0247(6) Uani 1 1 d . . .
N5 N 1.6859(3) 0.0429(3) 0.7429(3) 0.0247(6) Uani 1 1 d . . .
N6 N 1.7266(3) 0.1870(3) 0.7058(3) 0.0233(6) Uani 1 1 d . . .
N7 N 1.6882(3) 0.4823(3) 0.5569(3) 0.0245(6) Uani 1 1 d . . .
N8 N 1.7169(3) 0.2395(3) 0.8212(3) 0.0266(7) Uani 1 1 d . . .
N9 N 1.7544(3) 0.8313(3) 1.1431(3) 0.0232(6) Uani 1 1 d . . .
N10 N 1.7094(3) 0.3695(3) 0.5028(3) 0.0220(6) Uani 1 1 d . . .
N11 N 1.6763(2) 0.4223(3) 0.3701(2) 0.0190(6) Uani 1 1 d . . .
N12 N 1.7441(3) 0.6398(3) 1.0259(3) 0.0235(6) Uani 1 1 d . . .
N13 N 1.7191(3) 0.6877(3) 0.9527(3) 0.0256(6) Uani 1 1 d . . .
N14 N 1.6565(2) 0.4179(3) 0.2606(2) 0.0186(6) Uani 1 1 d . . .
N15 N 1.8492(3) 1.1319(3) 1.4059(3) 0.0313(7) Uani 1 1 d . . .
N16 N 1.7369(3) 1.0913(3) 1.3949(3) 0.0329(7) Uani 1 1 d . . .
N17 N 1.5771(3) 0.4244(3) 0.1035(3) 0.0291(7) Uani 1 1 d . . .
N18 N 1.6838(3) 0.4187(4) 0.1057(3) 0.0325(8) Uani 1 1 d . . .
C1 C 1.6920(4) 0.1516(4) 0.8413(3) 0.0313(8) Uani 1 1 d . . .
H1A H 1.6802 0.1616 0.9120 0.038 Uiso 1 1 calc R . .
C2 C 1.7251(3) 0.8027(3) 1.0247(3) 0.0265(8) Uani 1 1 d . . .
H2A H 1.7116 0.8562 0.9995 0.032 Uiso 1 1 calc R . .
C3 C 1.7280(3) -0.1215(4) 0.7704(4) 0.0327(9) Uani 1 1 d . . .
H3A H 1.8051 -0.0825 0.8159 0.039 Uiso 1 1 calc R . .
C4 C 1.7072(3) 0.0691(3) 0.6602(3) 0.0249(7) Uani 1 1 d . . .
H4A H 1.7079 0.0117 0.5832 0.030 Uiso 1 1 calc R . .
C5 C 1.7655(3) 0.7279(3) 1.1398(3) 0.0249(7) Uani 1 1 d . . .
H5A H 1.7852 0.7212 1.2079 0.030 Uiso 1 1 calc R . .
C6 C 1.5543(4) -0.1609(4) 0.6640(4) 0.0350(9) Uani 1 1 d . . .
H6A H 1.4898 -0.1533 0.6235 0.042 Uiso 1 1 calc R . .
C7 C 1.7009(3) 0.3347(3) 0.3898(3) 0.0213(7) Uani 1 1 d . . .
H7A H 1.7102 0.2622 0.3325 0.026 Uiso 1 1 calc R . .
C8 C 1.6692(3) 0.5123(3) 0.4760(3) 0.0231(7) Uani 1 1 d . . .
H8A H 1.6533 0.5838 0.4883 0.028 Uiso 1 1 calc R . .
C9 C 1.8674(3) 1.0434(3) 1.3163(3) 0.0302(8) Uani 1 1 d . . .
H9A H 1.9354 1.0465 1.3023 0.036 Uiso 1 1 calc R . .
C10 C 1.6916(3) 0.9792(4) 1.2984(4) 0.0297(8) Uani 1 1 d . . .
H10A H 1.6170 0.9296 1.2692 0.036 Uiso 1 1 calc R . .
C11 C 1.5622(3) 0.4229(4) 0.1963(3) 0.0279(8) Uani 1 1 d . . .
H11A H 1.4968 0.4249 0.2155 0.034 Uiso 1 1 calc R . .
C12 C 1.7312(3) 0.4171(5) 0.2022(4) 0.0325(9) Uani 1 1 d . . .
H12A H 1.8043 0.4156 0.2273 0.039 Uiso 1 1 calc R . .
O1 O 2.0240(5) 0.4029(7) 0.8332(7) 0.107(2) Uani 1 1 d . . .
O2 O 2.0655(4) 0.6411(6) 0.9595(4) 0.108(2) Uani 1 1 d . . .
O3 O 2.1569(3) 0.3096(4) 0.6302(3) 0.0521(9) Uani 1 1 d . . .
O4 O 2.5734(3) 0.3781(3) 0.7017(4) 0.0504(9) Uani 1 1 d . . .
O5 O 2.3444(3) 0.2746(4) 0.5664(4) 0.0520(9) Uani 1 1 d . . .
O6 O 1.9270(3) 0.5862(3) 0.5417(3) 0.0445(8) Uani 1 1 d . . .
O7 O 2.4744(3) 0.1354(3) 0.5914(3) 0.0520(9) Uani 1 1 d . . .
O8 O 1.9212(3) 0.7173(3) 0.7701(3) 0.0453(8) Uani 1 1 d . . .
O9 O 2.1183(3) 0.7339(3) 0.7380(4) 0.0484(8) Uani 1 1 d . . .
O10 O 1.8540(2) 0.4927(3) 0.8250(3) 0.0391(7) Uani 1 1 d . . .
O11 O 2.1802(3) 0.0879(3) 0.5429(3) 0.0453(8) Uani 1 1 d . . .
O12 O 2.4369(3) 0.2920(3) 0.7884(3) 0.0469(8) Uani 1 1 d . . .
O13 O 2.1313(3) 0.1662(3) 0.3940(3) 0.0457(8) Uani 1 1 d . . .
O14 O 2.0004(2) 0.5156(3) 0.7059(2) 0.0301(6) Uani 1 1 d . . .
P1 P 1.5000 1.0000 1.0000 0.0341(3) Uani 1 2 d S . .
F1 F 1.5627(10) 1.0418(16) 1.1264(7) 0.282(8) Uani 1 1 d . . .
F2 F 1.4824(9) 0.8747(8) 0.9706(17) 0.295(9) Uani 1 1 d . . .
F3 F 1.6112(5) 0.9952(7) 0.9715(7) 0.129(2) Uani 1 1 d . . .
O1W O 2.0370(7) 0.8774(7) 1.1123(7) 0.149(3) Uani 1 1 d . . .
H1WA H 2.0978 0.9100 1.1077 0.179 Uiso 1 1 d R . .
H1WB H 2.0339 0.8950 1.1822 0.179 Uiso 1 1 d R . .
O2W O 1.9014(7) 1.0118(7) 1.0612(7) 0.152(4) Uani 1 1 d . . .
H2WA H 1.9012 1.0504 1.0245 0.182 Uiso 1 1 d R . .
H2WB H 1.8898 1.0427 1.1292 0.182 Uiso 1 1 d R . .
O3W O 2.0164(4) -0.1304(5) 0.3134(6) 0.107(2) Uani 1 1 d . . .
H3WA H 2.0453 -0.1841 0.2735 0.128 Uiso 1 1 d R . .
H3WB H 1.9469 -0.1528 0.3037 0.128 Uiso 1 1 d R . .


_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 N7 2.253(3) . ?
Ag1 N13 2.256(3) . ?
Ag1 N2 2.472(4) 1_565 ?
Ag1 O8 2.592(3) . ?
Ag2 N17 2.202(3) 2_966 ?
Ag2 N17 2.202(3) 1_656 ?
Ag2 O12 2.590(3) . ?
Ag2 O12 2.590(3) 2_:67 ?
Ag3 N6 2.176(3) . ?
Ag3 N10 2.187(3) . ?
Ag3 Ag5 3.3579(5) . ?
Ag4 N12 2.250(3) . ?
Ag4 N8 2.257(3) . ?
Ag4 N18 2.536(3) 1_556 ?
Ag4 O10 2.569(3) . ?
Ag5 N15 2.190(3) 1_544 ?
Ag5 O14 2.276(3) . ?
Ag5 O6 2.478(3) 2_966 ?
Ag5 O3 2.482(4) . ?
Cr1 O7 1.602(3) . ?
Cr1 O4 1.618(3) . ?
Cr1 O12 1.620(3) . ?
Cr1 O5 1.791(3) . ?
Cr2 O13 1.601(3) . ?
Cr2 O11 1.611(3) . ?
Cr2 O3 1.613(3) . ?
Cr2 O5 1.779(3) . ?
Cr3 O9 1.609(3) . ?
Cr3 O8 1.620(3) . ?
Cr3 O6 1.623(3) . ?
Cr3 O14 1.820(3) . ?
Cr4 O1 1.580(5) . ?
Cr4 O2 1.583(5) . ?
Cr4 O10 1.617(3) . ?
Cr4 O14 1.800(3) . ?
N1 C6 1.296(6) . ?
N1 N2 1.396(5) . ?
N2 C3 1.292(5) . ?
N2 Ag1 2.472(4) 1_545 ?
N3 C10 1.355(5) . ?
N3 C9 1.363(5) . ?
N3 N9 1.383(4) . ?
N4 C6 1.359(5) . ?
N4 C3 1.364(5) . ?
N4 N5 1.378(4) . ?
N5 C1 1.354(5) . ?
N5 C4 1.359(5) . ?
N6 C4 1.297(5) . ?
N6 N8 1.385(4) . ?
N7 C8 1.295(5) . ?
N7 N10 1.394(4) . ?
N8 C1 1.298(5) . ?
N9 C5 1.357(5) . ?
N9 C2 1.362(5) . ?
N10 C7 1.306(4) . ?
N11 C7 1.356(5) . ?
N11 C8 1.358(4) . ?
N11 N14 1.383(4) . ?
N12 C5 1.301(4) . ?
N12 N13 1.393(4) . ?
N13 C2 1.303(5) . ?
N14 C11 1.347(5) . ?
N14 C12 1.357(4) . ?
N15 C9 1.296(5) . ?
N15 N16 1.395(5) . ?
N15 Ag5 2.190(3) 1_566 ?
N16 C10 1.291(5) . ?
N17 C11 1.291(5) . ?
N17 N18 1.379(4) . ?
N17 Ag2 2.202(3) 1_454 ?
N18 C12 1.297(5) . ?
N18 Ag4 2.536(3) 1_554 ?
O6 Ag5 2.478(3) 2_966 ?
P1 F2 1.441(7) . ?
P1 F2 1.441(7) 2_877 ?
P1 F1 1.451(7) . ?
P1 F1 1.451(7) 2_877 ?
P1 F3 1.560(4) 2_877 ?
P1 F3 1.560(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Ag1 N13 162.24(12) . . ?
N7 Ag1 N2 92.36(12) . 1_565 ?
N13 Ag1 N2 93.30(12) . 1_565 ?
N7 Ag1 O8 86.04(12) . . ?
N13 Ag1 O8 111.29(12) . . ?
N2 Ag1 O8 83.94(11) 1_565 . ?
N17 Ag2 N17 180.00(13) 2_966 1_656 ?
N17 Ag2 O12 86.78(12) 2_966 . ?
N17 Ag2 O12 93.22(12) 1_656 . ?
N17 Ag2 O12 93.22(12) 2_966 2_:67 ?
N17 Ag2 O12 86.78(12) 1_656 2_:67 ?
O12 Ag2 O12 180.000(1) . 2_:67 ?
N6 Ag3 N10 172.33(12) . . ?
N6 Ag3 Ag5 112.89(8) . . ?
N10 Ag3 Ag5 74.15(8) . . ?
N12 Ag4 N8 162.69(12) . . ?
N12 Ag4 N18 95.08(12) . 1_556 ?
N8 Ag4 N18 93.98(12) . 1_556 ?
N12 Ag4 O10 83.67(11) . . ?
N8 Ag4 O10 90.23(11) . . ?
N18 Ag4 O10 168.69(11) 1_556 . ?
N15 Ag5 O14 148.44(12) 1_544 . ?
N15 Ag5 O6 113.16(12) 1_544 2_966 ?
O14 Ag5 O6 88.03(11) . 2_966 ?
N15 Ag5 O3 110.29(13) 1_544 . ?
O14 Ag5 O3 95.17(11) . . ?
O6 Ag5 O3 81.76(12) 2_966 . ?
N15 Ag5 Ag3 70.32(9) 1_544 . ?
O14 Ag5 Ag3 78.80(7) . . ?
O6 Ag5 Ag3 143.70(8) 2_966 . ?
O3 Ag5 Ag3 132.63(9) . . ?
O7 Cr1 O4 110.97(19) . . ?
O7 Cr1 O12 109.5(2) . . ?
O4 Cr1 O12 110.80(19) . . ?
O7 Cr1 O5 107.92(19) . . ?
O4 Cr1 O5 107.91(18) . . ?
O12 Cr1 O5 109.63(18) . . ?
O13 Cr2 O11 109.9(2) . . ?
O13 Cr2 O3 111.19(19) . . ?
O11 Cr2 O3 109.87(19) . . ?
O13 Cr2 O5 107.62(18) . . ?
O11 Cr2 O5 109.29(18) . . ?
O3 Cr2 O5 108.9(2) . . ?
O9 Cr3 O8 110.24(19) . . ?
O9 Cr3 O6 111.83(19) . . ?
O8 Cr3 O6 111.59(19) . . ?
O9 Cr3 O14 106.90(16) . . ?
O8 Cr3 O14 108.27(16) . . ?
O6 Cr3 O14 107.81(16) . . ?
O1 Cr4 O2 109.7(4) . . ?
O1 Cr4 O10 112.0(3) . . ?
O2 Cr4 O10 111.2(2) . . ?
O1 Cr4 O14 106.7(2) . . ?
O2 Cr4 O14 108.8(2) . . ?
O10 Cr4 O14 108.25(15) . . ?
C6 N1 N2 106.8(3) . . ?
C3 N2 N1 108.2(3) . . ?
C3 N2 Ag1 131.4(3) . 1_545 ?
N1 N2 Ag1 120.0(2) . 1_545 ?
C10 N3 C9 106.9(3) . . ?
C10 N3 N9 127.2(3) . . ?
C9 N3 N9 125.9(3) . . ?
C6 N4 C3 105.9(3) . . ?
C6 N4 N5 126.3(3) . . ?
C3 N4 N5 127.8(3) . . ?
C1 N5 C4 106.4(3) . . ?
C1 N5 N4 127.2(3) . . ?
C4 N5 N4 126.4(3) . . ?
C4 N6 N8 107.5(3) . . ?
C4 N6 Ag3 127.8(2) . . ?
N8 N6 Ag3 123.0(2) . . ?
C8 N7 N10 107.8(3) . . ?
C8 N7 Ag1 126.8(2) . . ?
N10 N7 Ag1 123.6(2) . . ?
C1 N8 N6 107.8(3) . . ?
C1 N8 Ag4 128.2(2) . . ?
N6 N8 Ag4 123.9(2) . . ?
C5 N9 C2 107.0(3) . . ?
C5 N9 N3 127.2(3) . . ?
C2 N9 N3 125.7(3) . . ?
C7 N10 N7 107.7(3) . . ?
C7 N10 Ag3 134.3(3) . . ?
N7 N10 Ag3 117.6(2) . . ?
C7 N11 C8 107.3(3) . . ?
C7 N11 N14 126.3(3) . . ?
C8 N11 N14 126.3(3) . . ?
C5 N12 N13 107.6(3) . . ?
C5 N12 Ag4 129.3(3) . . ?
N13 N12 Ag4 123.1(2) . . ?
C2 N13 N12 107.9(3) . . ?
C2 N13 Ag1 123.9(3) . . ?
N12 N13 Ag1 125.1(2) . . ?
C11 N14 C12 106.7(3) . . ?
C11 N14 N11 126.5(3) . . ?
C12 N14 N11 126.6(3) . . ?
C9 N15 N16 108.7(3) . . ?
C9 N15 Ag5 126.8(3) . 1_566 ?
N16 N15 Ag5 124.4(2) . 1_566 ?
C10 N16 N15 106.8(3) . . ?
C11 N17 N18 108.2(3) . . ?
C11 N17 Ag2 130.9(3) . 1_454 ?
N18 N17 Ag2 116.4(2) . 1_454 ?
C12 N18 N17 107.4(3) . . ?
C12 N18 Ag4 135.7(3) . 1_554 ?
N17 N18 Ag4 116.2(2) . 1_554 ?
N8 C1 N5 109.1(3) . . ?
N13 C2 N9 108.5(3) . . ?
N2 C3 N4 109.1(4) . . ?
N6 C4 N5 109.2(3) . . ?
N12 C5 N9 108.9(3) . . ?
N1 C6 N4 110.0(4) . . ?
N10 C7 N11 108.4(3) . . ?
N7 C8 N11 108.8(3) . . ?
N15 C9 N3 108.0(3) . . ?
N16 C10 N3 109.6(4) . . ?
N17 C11 N14 108.9(3) . . ?
N18 C12 N14 108.8(3) . . ?
Cr2 O3 Ag5 116.38(19) . . ?
Cr2 O5 Cr1 126.85(19) . . ?
Cr3 O6 Ag5 114.02(18) . 2_966 ?
Cr3 O8 Ag1 123.51(18) . . ?
Cr4 O10 Ag4 129.90(17) . . ?
Cr1 O12 Ag2 127.53(18) . . ?
Cr4 O14 Cr3 122.42(15) . . ?
Cr4 O14 Ag5 110.44(14) . . ?
Cr3 O14 Ag5 123.65(14) . . ?
F2 P1 F2 180.00(19) . 2_877 ?
F2 P1 F1 87.2(8) . . ?
F2 P1 F1 92.8(8) 2_877 . ?
F2 P1 F1 92.8(8) . 2_877 ?
F2 P1 F1 87.2(8) 2_877 2_877 ?
F1 P1 F1 179.999(6) . 2_877 ?
F2 P1 F3 93.0(5) . 2_877 ?
F2 P1 F3 87.0(5) 2_877 2_877 ?
F1 P1 F3 91.2(5) . 2_877 ?
F1 P1 F3 88.8(5) 2_877 2_877 ?
F2 P1 F3 87.0(5) . . ?
F2 P1 F3 93.0(5) 2_877 . ?
F1 P1 F3 88.8(5) . . ?
F1 P1 F3 91.2(5) 2_877 . ?
F3 P1 F3 179.998(3) 2_877 . ?

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.917
_refine_diff_density_max         2.190
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 988557'
