# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 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.
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#  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 
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data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 903993'
#TrackingRef '14374_web_deposit_cif_file_0_SpencerWilliams_1349159470.Compound_2_Ag8Cu6_Cl.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H108 Ag8 B Cl Cu6 F4'
_chemical_formula_weight         2340.04
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
B B 0.0013 0.0007 '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_space_group_name_H-M   'R -3'
_symmetry_cell_setting           TRIGONAL
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a                   16.090(5)
_cell_length_b                   16.090(5)
_cell_length_c                   29.132(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_volume                     6531(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    130.0(1)
_cell_measurement_reflns_used    10139
_cell_measurement_theta_min      2.9930
_cell_measurement_theta_max      29.0571
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4103
_exptl_crystal_size_mid          0.2919
_exptl_crystal_size_min          0.2346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3444
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_min  0.59612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      130.0(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17769
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         24.98
_reflns_number_total             2547
_reflns_number_gt                2248
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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^)+(0.0543P)^2^+69.7000P] 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         2547
_refine_ls_number_parameters     188
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.025
_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
C1 C 0.4971(4) 0.2638(4) 0.4369(2) 0.0529(14) Uani 1 1 d . . .
C2 C 0.4738(5) 0.2009(5) 0.4654(2) 0.073(2) Uani 1 1 d . A .
C3 C 0.4412(8) 0.1302(7) 0.5022(3) 0.144(5) Uani 1 1 d D . .
C4 C 0.3659(15) 0.0351(10) 0.4863(6) 0.183(12) Uani 0.698(17) 1 d PDU A 1
H4A H 0.3453 -0.0095 0.5114 0.274 Uiso 0.698(17) 1 calc PR A 1
H4B H 0.3910 0.0131 0.4622 0.274 Uiso 0.698(17) 1 calc PR A 1
H4C H 0.3123 0.0396 0.4749 0.274 Uiso 0.698(17) 1 calc PR A 1
C5 C 0.411(2) 0.1668(14) 0.5413(6) 0.219(10) Uani 0.698(17) 1 d PDU A 1
H5A H 0.3891 0.1209 0.5658 0.328 Uiso 0.698(17) 1 calc PR A 1
H5B H 0.3593 0.1770 0.5318 0.328 Uiso 0.698(17) 1 calc PR A 1
H5C H 0.4638 0.2264 0.5516 0.328 Uiso 0.698(17) 1 calc PR A 1
C6 C 0.5241(13) 0.1308(18) 0.5242(7) 0.205(11) Uani 0.698(17) 1 d PDU A 1
H6A H 0.5020 0.0848 0.5488 0.307 Uiso 0.698(17) 1 calc PR A 1
H6B H 0.5667 0.1936 0.5363 0.307 Uiso 0.698(17) 1 calc PR A 1
H6C H 0.5576 0.1145 0.5020 0.307 Uiso 0.698(17) 1 calc PR A 1
C5' C 0.352(2) 0.129(3) 0.5147(13) 0.207(12) Uani 0.302(17) 1 d PDU A 2
H5'1 H 0.3223 0.0867 0.5403 0.310 Uiso 0.302(17) 1 calc PR A 2
H5'2 H 0.3087 0.1073 0.4890 0.310 Uiso 0.302(17) 1 calc PR A 2
H5'3 H 0.3664 0.1928 0.5230 0.310 Uiso 0.302(17) 1 calc PR A 2
C4' C 0.440(3) 0.0442(17) 0.4838(13) 0.187(13) Uani 0.302(17) 1 d PDU A 2
H4'1 H 0.4178 -0.0045 0.5071 0.281 Uiso 0.302(17) 1 calc PR A 2
H4'2 H 0.5039 0.0606 0.4746 0.281 Uiso 0.302(17) 1 calc PR A 2
H4'3 H 0.3981 0.0206 0.4577 0.281 Uiso 0.302(17) 1 calc PR A 2
C6' C 0.483(4) 0.153(4) 0.5486(7) 0.214(11) Uani 0.302(17) 1 d PDU A 2
H6'1 H 0.4489 0.0975 0.5680 0.321 Uiso 0.302(17) 1 calc PR A 2
H6'2 H 0.4794 0.2057 0.5609 0.321 Uiso 0.302(17) 1 calc PR A 2
H6'3 H 0.5495 0.1688 0.5469 0.321 Uiso 0.302(17) 1 calc PR A 2
C7 C 0.5334(4) 0.4691(4) 0.3621(2) 0.0481(12) Uani 1 1 d . . .
C8 C 0.5307(4) 0.5336(4) 0.3426(2) 0.0595(16) Uani 1 1 d . B .
C9 C 0.5187(6) 0.6092(5) 0.3207(3) 0.104(3) Uani 1 1 d D . .
C10 C 0.6092(11) 0.7050(9) 0.3254(8) 0.155(7) Uani 0.585(11) 1 d PDU B 1
H10A H 0.6001 0.7538 0.3114 0.233 Uiso 0.585(11) 1 calc PR B 1
H10B H 0.6612 0.7025 0.3106 0.233 Uiso 0.585(11) 1 calc PR B 1
H10C H 0.6240 0.7196 0.3574 0.233 Uiso 0.585(11) 1 calc PR B 1
C11 C 0.4426(14) 0.6202(15) 0.3457(8) 0.140(6) Uani 0.585(11) 1 d PDU B 1
H11A H 0.4358 0.6704 0.3315 0.210 Uiso 0.585(11) 1 calc PR B 1
H11B H 0.4610 0.6363 0.3772 0.210 Uiso 0.585(11) 1 calc PR B 1
H11C H 0.3826 0.5610 0.3441 0.210 Uiso 0.585(11) 1 calc PR B 1
C12 C 0.5246(19) 0.6056(15) 0.2690(4) 0.155(7) Uani 0.585(11) 1 d PDU B 1
H12A H 0.5170 0.6560 0.2557 0.232 Uiso 0.585(11) 1 calc PR B 1
H12B H 0.4747 0.5446 0.2581 0.232 Uiso 0.585(11) 1 calc PR B 1
H12C H 0.5860 0.6140 0.2605 0.232 Uiso 0.585(11) 1 calc PR B 1
C11' C 0.4147(10) 0.5686(17) 0.3078(10) 0.154(8) Uani 0.415(11) 1 d PDU B 2
H11D H 0.4062 0.6180 0.2938 0.231 Uiso 0.415(11) 1 calc PR B 2
H11E H 0.3755 0.5453 0.3348 0.231 Uiso 0.415(11) 1 calc PR B 2
H11F H 0.3961 0.5168 0.2864 0.231 Uiso 0.415(11) 1 calc PR B 2
C12' C 0.6022(15) 0.6722(17) 0.2899(9) 0.145(7) Uani 0.415(11) 1 d PDU B 2
H12D H 0.5925 0.7213 0.2767 0.218 Uiso 0.415(11) 1 calc PR B 2
H12E H 0.6069 0.6340 0.2658 0.218 Uiso 0.415(11) 1 calc PR B 2
H12F H 0.6604 0.7013 0.3075 0.218 Uiso 0.415(11) 1 calc PR B 2
C10' C 0.546(2) 0.6822(14) 0.3587(6) 0.157(7) Uani 0.415(11) 1 d PDU B 2
H10D H 0.5393 0.7351 0.3478 0.236 Uiso 0.415(11) 1 calc PR B 2
H10E H 0.6107 0.7048 0.3679 0.236 Uiso 0.415(11) 1 calc PR B 2
H10F H 0.5037 0.6529 0.3844 0.236 Uiso 0.415(11) 1 calc PR B 2
Cl Cl 0.6667 0.3333 0.3333 0.0289(5) Uani 1 6 d S . .
Cu Cu 0.52148(5) 0.36597(4) 0.39703(2) 0.0441(2) Uani 1 1 d . . .
Ag1 Ag 0.6667 0.3333 0.43652(2) 0.0506(2) Uani 1 3 d S . .
Ag2 Ag 0.70057(3) 0.52568(3) 0.368528(15) 0.05154(18) 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
C1 0.047(3) 0.056(3) 0.056(3) 0.015(3) 0.017(3) 0.027(3)
C2 0.087(5) 0.076(4) 0.062(4) 0.029(3) 0.038(4) 0.046(4)
C3 0.216(14) 0.145(10) 0.124(8) 0.091(8) 0.110(9) 0.130(11)
C4 0.153(17) 0.082(9) 0.177(14) 0.089(10) -0.050(15) -0.044(11)
C5 0.29(2) 0.204(15) 0.108(11) 0.108(12) 0.030(12) 0.080(15)
C6 0.27(2) 0.192(15) 0.112(12) 0.107(12) -0.017(12) 0.087(15)
C5' 0.28(3) 0.194(17) 0.100(14) 0.120(15) 0.028(15) 0.088(17)
C4' 0.16(2) 0.085(11) 0.177(16) 0.090(12) -0.051(18) -0.039(15)
C6' 0.28(2) 0.201(15) 0.107(13) 0.106(13) 0.004(13) 0.080(16)
C7 0.041(3) 0.038(3) 0.072(3) 0.002(3) 0.006(2) 0.024(2)
C8 0.049(3) 0.051(3) 0.091(4) 0.008(3) 0.016(3) 0.034(3)
C9 0.114(7) 0.074(5) 0.164(9) 0.054(6) 0.057(6) 0.076(5)
C10 0.173(11) 0.119(10) 0.208(15) 0.096(10) 0.078(11) 0.098(9)
C11 0.139(10) 0.131(11) 0.219(16) 0.096(10) 0.090(11) 0.119(9)
C12 0.198(15) 0.130(12) 0.180(15) 0.102(11) 0.062(12) 0.116(11)
C11' 0.134(12) 0.148(14) 0.230(18) 0.117(12) 0.066(14) 0.108(11)
C12' 0.178(13) 0.117(11) 0.187(15) 0.098(11) 0.081(12) 0.108(10)
C10' 0.171(11) 0.123(11) 0.215(15) 0.098(11) 0.083(12) 0.101(10)
Cl 0.0273(7) 0.0273(7) 0.0323(12) 0.000 0.000 0.0136(4)
Cu 0.0454(4) 0.0395(4) 0.0515(4) 0.0093(3) 0.0105(3) 0.0243(3)
Ag1 0.0540(3) 0.0540(3) 0.0437(4) 0.000 0.000 0.02702(15)
Ag2 0.0433(3) 0.0483(3) 0.0645(3) -0.00139(18) 0.00408(18) 0.0240(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
C1 C2 1.214(8) . ?
C1 Cu 1.887(6) . ?
C1 Ag2 2.372(6) 2_655 ?
C1 Ag1 2.375(6) . ?
C2 C3 1.457(10) . ?
C3 C4 1.474(9) . ?
C3 C6' 1.474(9) . ?
C3 C5 1.475(9) . ?
C3 C5' 1.475(9) . ?
C3 C4' 1.476(9) . ?
C3 C6 1.476(9) . ?
C7 C8 1.203(8) . ?
C7 Cu 1.873(5) . ?
C7 Ag2 2.377(5) . ?
C7 Ag2 2.379(6) 18_545 ?
C8 C9 1.469(9) . ?
C9 C10 1.507(8) . ?
C9 C11 1.508(8) . ?
C9 C11' 1.509(8) . ?
C9 C12' 1.509(8) . ?
C9 C10' 1.510(8) . ?
C9 C12 1.512(8) . ?
Cu Ag2 2.8621(11) . ?
Cu Ag1 2.8781(10) . ?
Cu Ag2 2.8896(9) 18_545 ?
Cu Ag2 2.8954(11) 2_655 ?
Ag1 C1 2.375(6) 2_655 ?
Ag1 C1 2.375(6) 3_665 ?
Ag1 Cu 2.8781(10) 2_655 ?
Ag1 Cu 2.8781(10) 3_665 ?
Ag2 C1 2.372(6) 3_665 ?
Ag2 C7 2.379(6) 17 ?
Ag2 Cu 2.8896(9) 17 ?
Ag2 Cu 2.8954(11) 3_665 ?
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
C2 C1 Cu 171.9(5) . . ?
C2 C1 Ag2 100.4(5) . 2_655 ?
Cu C1 Ag2 84.9(2) . 2_655 ?
C2 C1 Ag1 101.5(5) . . ?
Cu C1 Ag1 84.1(2) . . ?
Ag2 C1 Ag1 94.30(19) 2_655 . ?
C1 C2 C3 174.1(8) . . ?
C2 C3 C4 111.6(9) . . ?
C2 C3 C6' 123(2) . . ?
C4 C3 C6' 126(2) . . ?
C2 C3 C5 108.5(9) . . ?
C4 C3 C5 113.1(15) . . ?
C6' C3 C5 53.1(19) . . ?
C2 C3 C5' 99.2(14) . . ?
C4 C3 C5' 77(2) . . ?
C6' C3 C5' 95.9(17) . . ?
C5 C3 C5' 45.2(13) . . ?
C2 C3 C4' 107.2(16) . . ?
C4 C3 C4' 45.1(13) . . ?
C6' C3 C4' 110(2) . . ?
C5 C3 C4' 143.6(17) . . ?
C5' C3 C4' 121.6(18) . . ?
C2 C3 C6 110.1(9) . . ?
C4 C3 C6 114.5(15) . . ?
C6' C3 C6 45.1(13) . . ?
C5 C3 C6 98.1(16) . . ?
C5' C3 C6 139.8(17) . . ?
C4' C3 C6 76(2) . . ?
C8 C7 Cu 171.6(5) . . ?
C8 C7 Ag2 103.2(4) . . ?
Cu C7 Ag2 83.8(2) . . ?
C8 C7 Ag2 99.1(5) . 18_545 ?
Cu C7 Ag2 84.74(19) . 18_545 ?
Ag2 C7 Ag2 95.49(18) . 18_545 ?
C7 C8 C9 174.8(6) . . ?
C8 C9 C10 110.3(9) . . ?
C8 C9 C11 109.8(8) . . ?
C10 C9 C11 105.2(11) . . ?
C8 C9 C11' 109.1(11) . . ?
C10 C9 C11' 139.5(13) . . ?
C11 C9 C11' 51.8(8) . . ?
C8 C9 C12' 111.9(11) . . ?
C10 C9 C12' 44.5(14) . . ?
C11 C9 C12' 135.2(12) . . ?
C11' C9 C12' 124.4(14) . . ?
C8 C9 C10' 102.7(12) . . ?
C10 C9 C10' 51.9(8) . . ?
C11 C9 C10' 59.3(15) . . ?
C11' C9 C10' 110.1(13) . . ?
C12' C9 C10' 95.8(12) . . ?
C8 C9 C12 111.4(8) . . ?
C10 C9 C12 94.7(12) . . ?
C11 C9 C12 123.7(14) . . ?
C11' C9 C12 79.2(16) . . ?
C12' C9 C12 51.7(8) . . ?
C10' C9 C12 139.4(12) . . ?
C7 Cu C1 172.3(2) . . ?
C7 Cu Ag2 55.66(16) . . ?
C1 Cu Ag2 129.64(18) . . ?
C7 Cu Ag1 130.24(16) . . ?
C1 Cu Ag1 55.18(17) . . ?
Ag2 Cu Ag1 74.64(2) . . ?
C7 Cu Ag2 55.07(18) . 18_545 ?
C1 Cu Ag2 129.50(19) . 18_545 ?
Ag2 Cu Ag2 75.472(19) . 18_545 ?
Ag1 Cu Ag2 117.99(3) . 18_545 ?
C7 Cu Ag2 129.90(18) . 2_655 ?
C1 Cu Ag2 54.66(19) . 2_655 ?
Ag2 Cu Ag2 118.80(3) . 2_655 ?
Ag1 Cu Ag2 74.132(19) . 2_655 ?
Ag2 Cu Ag2 74.96(2) 18_545 2_655 ?
C1 Ag1 C1 119.998(4) 2_655 3_665 ?
C1 Ag1 C1 119.998(4) 2_655 . ?
C1 Ag1 C1 119.998(3) 3_665 . ?
C1 Ag1 Cu 40.71(14) 2_655 2_655 ?
C1 Ag1 Cu 145.67(14) 3_665 2_655 ?
C1 Ag1 Cu 86.44(15) . 2_655 ?
C1 Ag1 Cu 86.44(15) 2_655 3_665 ?
C1 Ag1 Cu 40.71(14) 3_665 3_665 ?
C1 Ag1 Cu 145.67(14) . 3_665 ?
Cu Ag1 Cu 105.09(2) 2_655 3_665 ?
C1 Ag1 Cu 145.67(14) 2_655 . ?
C1 Ag1 Cu 86.44(15) 3_665 . ?
C1 Ag1 Cu 40.71(14) . . ?
Cu Ag1 Cu 105.09(2) 2_655 . ?
Cu Ag1 Cu 105.09(2) 3_665 . ?
C1 Ag2 C7 121.1(2) 3_665 . ?
C1 Ag2 C7 119.5(2) 3_665 17 ?
C7 Ag2 C7 119.42(10) . 17 ?
C1 Ag2 Cu 86.88(14) 3_665 . ?
C7 Ag2 Cu 40.57(13) . . ?
C7 Ag2 Cu 144.70(13) 17 . ?
C1 Ag2 Cu 144.15(14) 3_665 17 ?
C7 Ag2 Cu 85.97(14) . 17 ?
C7 Ag2 Cu 40.19(13) 17 17 ?
Cu Ag2 Cu 104.68(3) . 17 ?
C1 Ag2 Cu 40.48(14) 3_665 3_665 ?
C7 Ag2 Cu 145.31(13) . 3_665 ?
C7 Ag2 Cu 85.80(13) 17 3_665 ?
Cu Ag2 Cu 105.05(3) . 3_665 ?
Cu Ag2 Cu 103.82(2) 17 3_665 ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.103
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.250 7 0 ' '
2 0.000 0.000 0.500 180 18 ' '
3 0.000 0.000 0.750 7 0 ' '
4 0.333 0.667 0.167 182 18 ' '
5 0.333 0.667 0.417 7 0 ' '
6 0.333 0.667 0.917 7 0 ' '
7 0.667 0.333 0.833 182 18 ' '
8 0.667 0.333 0.083 7 0 ' '
9 0.667 0.333 0.583 7 0 ' '
_platon_squeeze_details          
;
;
_vrf_PLAT051_shelxl              
;
PROBLEM: ALERT: Mu(calc) and Mu(CIF) Ratio Differs
RESPONSE: The deviation is a result of the application of the
SQUEEZE routine from PLATON to account for disordered tetrafluoroborate
counterion that could not be reliably modelled by normal
techniques.
;
_vrf_CHEMW03_shelxl              
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The deviation is a result of the application of the
SQUEEZE routine from PLATON to account for disordered counterion
that could not be reliably modelled by normal
techniques. This also results in a number of other alerts.
;
_vrf_PLAT043_shelxl              
;
PROBLEM: Check Reported Molecular Weight ................ 1678.51
RESPONSE: See Above.
;


data_shelxl2
_database_code_depnum_ccdc_archive 'CCDC 903994'
#TrackingRef '14375_web_deposit_cif_file_1_SpencerWilliams_1349159470.Compound_4_Ag8Cu6_Br.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H108 Ag8 B Br Cu6 F4'
_chemical_formula_weight         2384.50
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 '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'
_symmetry_space_group_name_H-M   'R -3'
_symmetry_cell_setting           TRIGONAL
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a                   16.0762(6)
_cell_length_b                   16.0762(6)
_cell_length_c                   29.2165(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6539.2(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    130.0(1)
_cell_measurement_reflns_used    3329
_cell_measurement_theta_min      3.1432
_cell_measurement_theta_max      28.9686
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3784
_exptl_crystal_size_mid          0.3193
_exptl_crystal_size_min          0.1971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3498
_exptl_absorpt_coefficient_mu    3.682
_exptl_absorpt_correction_T_min  0.61189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      130.0(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7881
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         24.98
_reflns_number_total             2548
_reflns_number_gt                1960
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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^)+(0.0813P)^2^+28.7090P] 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         2548
_refine_ls_number_parameters     188
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.004
_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
C1 C 0.7988(5) 0.6031(4) 0.3048(3) 0.0550(16) Uani 1 1 d . . .
C2 C 0.8006(5) 0.6696(4) 0.3245(3) 0.0607(19) Uani 1 1 d . A .
C3 C 0.8095(6) 0.7564(5) 0.3441(4) 0.099(3) Uani 1 1 d D . .
C4 C 0.7161(14) 0.7572(14) 0.3398(8) 0.158(7) Uani 0.547(12) 1 d PDU A 1
H4A H 0.7236 0.8152 0.3530 0.236 Uiso 0.547(12) 1 calc PR A 1
H4B H 0.6662 0.7028 0.3557 0.236 Uiso 0.547(12) 1 calc PR A 1
H4C H 0.6994 0.7540 0.3081 0.236 Uiso 0.547(12) 1 calc PR A 1
C5 C 0.8316(17) 0.7565(15) 0.3946(6) 0.176(8) Uani 0.547(12) 1 d PDU A 1
H5A H 0.8377 0.8132 0.4088 0.265 Uiso 0.547(12) 1 calc PR A 1
H5B H 0.8907 0.7558 0.3980 0.265 Uiso 0.547(12) 1 calc PR A 1
H5C H 0.7805 0.7006 0.4089 0.265 Uiso 0.547(12) 1 calc PR A 1
C6 C 0.8889(15) 0.8468(11) 0.3226(8) 0.160(8) Uani 0.547(12) 1 d PDU A 1
H6A H 0.8913 0.9019 0.3367 0.241 Uiso 0.547(12) 1 calc PR A 1
H6B H 0.8766 0.8468 0.2904 0.241 Uiso 0.547(12) 1 calc PR A 1
H6C H 0.9492 0.8491 0.3269 0.241 Uiso 0.547(12) 1 calc PR A 1
C4' C 0.7436(18) 0.7344(16) 0.3858(8) 0.159(8) Uani 0.453(12) 1 d PDU A 2
H4'1 H 0.7508 0.7933 0.3978 0.238 Uiso 0.453(12) 1 calc PR A 2
H4'2 H 0.7607 0.7031 0.4089 0.238 Uiso 0.453(12) 1 calc PR A 2
H4'3 H 0.6780 0.6931 0.3768 0.238 Uiso 0.453(12) 1 calc PR A 2
C6' C 0.782(2) 0.8034(17) 0.3056(9) 0.165(8) Uani 0.453(12) 1 d PDU A 2
H6'1 H 0.7860 0.8615 0.3168 0.247 Uiso 0.453(12) 1 calc PR A 2
H6'2 H 0.7173 0.7599 0.2958 0.247 Uiso 0.453(12) 1 calc PR A 2
H6'3 H 0.8249 0.8180 0.2803 0.247 Uiso 0.453(12) 1 calc PR A 2
C5' C 0.9156(16) 0.8202(17) 0.3575(10) 0.174(8) Uani 0.453(12) 1 d PDU A 2
H5'1 H 0.9249 0.8791 0.3706 0.261 Uiso 0.453(12) 1 calc PR A 2
H5'2 H 0.9552 0.8343 0.3308 0.261 Uiso 0.453(12) 1 calc PR A 2
H5'3 H 0.9329 0.7872 0.3795 0.261 Uiso 0.453(12) 1 calc PR A 2
C7 C 0.8354(5) 0.4338(5) 0.2293(2) 0.0594(18) Uani 1 1 d . . .
C8 C 0.8586(6) 0.3921(6) 0.2008(3) 0.079(2) Uani 1 1 d . B .
C9 C 0.8924(9) 0.3581(8) 0.1650(4) 0.147(6) Uani 1 1 d D . .
C10 C 0.8112(15) 0.2689(18) 0.1459(12) 0.210(10) Uani 0.57(2) 1 d PDU B 1
H10A H 0.8341 0.2454 0.1216 0.315 Uiso 0.57(2) 1 calc PR B 1
H10B H 0.7633 0.2823 0.1341 0.315 Uiso 0.57(2) 1 calc PR B 1
H10C H 0.7835 0.2212 0.1695 0.315 Uiso 0.57(2) 1 calc PR B 1
C11 C 0.966(2) 0.337(3) 0.1822(9) 0.200(10) Uani 0.57(2) 1 d PDU B 1
H11A H 0.9894 0.3144 0.1573 0.300 Uiso 0.57(2) 1 calc PR B 1
H11B H 0.9387 0.2876 0.2052 0.300 Uiso 0.57(2) 1 calc PR B 1
H11C H 1.0188 0.3936 0.1951 0.300 Uiso 0.57(2) 1 calc PR B 1
C12 C 0.935(3) 0.4307(18) 0.1280(9) 0.225(10) Uani 0.57(2) 1 d PDU B 1
H12A H 0.9604 0.4080 0.1046 0.337 Uiso 0.57(2) 1 calc PR B 1
H12B H 0.9849 0.4900 0.1403 0.337 Uiso 0.57(2) 1 calc PR B 1
H12C H 0.8857 0.4411 0.1150 0.337 Uiso 0.57(2) 1 calc PR B 1
C12' C 0.829(3) 0.319(4) 0.1244(10) 0.216(11) Uani 0.43(2) 1 d PDU B 2
H12D H 0.8564 0.2934 0.1032 0.323 Uiso 0.43(2) 1 calc PR B 2
H12E H 0.8226 0.3687 0.1099 0.323 Uiso 0.43(2) 1 calc PR B 2
H12F H 0.7668 0.2683 0.1339 0.323 Uiso 0.43(2) 1 calc PR B 2
C10' C 0.906(4) 0.277(2) 0.1794(13) 0.206(10) Uani 0.43(2) 1 d PDU B 2
H10D H 0.9371 0.2623 0.1554 0.309 Uiso 0.43(2) 1 calc PR B 2
H10E H 0.8442 0.2217 0.1856 0.309 Uiso 0.43(2) 1 calc PR B 2
H10F H 0.9444 0.2946 0.2066 0.309 Uiso 0.43(2) 1 calc PR B 2
C11' C 0.9880(18) 0.4437(16) 0.1559(15) 0.211(10) Uani 0.43(2) 1 d PDU B 2
H11D H 1.0164 0.4319 0.1296 0.316 Uiso 0.43(2) 1 calc PR B 2
H11E H 1.0289 0.4559 0.1820 0.316 Uiso 0.43(2) 1 calc PR B 2
H11F H 0.9806 0.4984 0.1503 0.316 Uiso 0.43(2) 1 calc PR B 2
Cu1 Cu 0.81188(5) 0.51183(5) 0.26954(3) 0.0475(3) Uani 1 1 d . . .
Br Br 0.6667 0.3333 0.3333 0.0414(4) Uani 1 6 d S . .
Ag1 Ag 0.63122(4) 0.49290(4) 0.297874(19) 0.0580(3) Uani 1 1 d . . .
Ag2 Ag 0.6667 0.3333 0.22928(3) 0.0581(3) Uani 1 3 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
C1 0.050(3) 0.038(3) 0.074(5) 0.010(3) 0.011(3) 0.020(3)
C2 0.058(4) 0.033(3) 0.091(6) 0.008(3) 0.009(4) 0.022(3)
C3 0.120(8) 0.043(4) 0.130(9) 0.007(5) 0.040(7) 0.037(5)
C4 0.152(11) 0.086(8) 0.26(2) -0.023(10) 0.071(12) 0.081(8)
C5 0.176(12) 0.081(8) 0.266(19) -0.039(10) 0.060(13) 0.059(9)
C6 0.159(11) 0.062(8) 0.25(2) -0.014(10) 0.073(13) 0.050(8)
C4' 0.156(12) 0.080(8) 0.258(19) -0.039(10) 0.080(13) 0.072(9)
C6' 0.165(12) 0.081(9) 0.26(2) -0.016(10) 0.069(13) 0.070(9)
C5' 0.167(12) 0.073(9) 0.26(2) -0.035(10) 0.067(13) 0.045(9)
C7 0.060(4) 0.060(4) 0.055(4) 0.007(3) 0.018(3) 0.028(3)
C8 0.093(6) 0.085(5) 0.060(5) 0.004(4) 0.036(4) 0.045(5)
C9 0.228(16) 0.096(8) 0.127(11) 0.029(7) 0.106(11) 0.089(10)
C10 0.30(2) 0.31(2) 0.125(14) -0.092(15) -0.023(14) 0.23(2)
C11 0.28(2) 0.31(2) 0.137(12) -0.093(15) -0.017(14) 0.24(2)
C12 0.31(2) 0.32(2) 0.127(14) -0.086(16) -0.007(14) 0.21(2)
C12' 0.30(2) 0.31(2) 0.119(14) -0.091(16) -0.022(15) 0.22(2)
C10' 0.29(2) 0.31(2) 0.136(13) -0.090(16) -0.020(14) 0.24(2)
C11' 0.30(2) 0.31(2) 0.128(13) -0.091(16) -0.011(14) 0.23(2)
Cu1 0.0507(5) 0.0406(4) 0.0525(5) 0.0006(3) 0.0100(3) 0.0237(3)
Br 0.0391(5) 0.0391(5) 0.0460(9) 0.000 0.000 0.0196(2)
Ag1 0.0492(3) 0.0511(3) 0.0687(5) 0.0050(2) 0.0044(2) 0.0213(2)
Ag2 0.0615(4) 0.0615(4) 0.0513(6) 0.000 0.000 0.03073(19)
_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
C1 C2 1.201(9) . ?
C1 Cu1 1.889(7) . ?
C1 Ag1 2.379(6) . ?
C1 Ag1 2.380(7) 17 ?
C2 C3 1.448(10) . ?
C3 C6 1.510(15) . ?
C3 C4 1.513(15) . ?
C3 C5 1.516(15) . ?
C3 C4' 1.54(2) . ?
C3 C5' 1.54(2) . ?
C3 C6' 1.54(2) . ?
C7 C8 1.237(10) . ?
C7 Cu1 1.891(7) . ?
C7 Ag2 2.364(7) . ?
C7 Ag1 2.394(7) 3_665 ?
C8 C9 1.410(13) . ?
C9 C10 1.484(4) . ?
C9 C11' 1.486(5) . ?
C9 C10' 1.484(5) . ?
C9 C11 1.483(4) . ?
C9 C12' 1.484(5) . ?
C9 C12 1.483(4) . ?
Cu1 Ag1 2.8859(9) . ?
Cu1 Ag2 2.8929(9) . ?
Cu1 Ag1 2.9080(9) 3_665 ?
Cu1 Ag1 2.9104(11) 17 ?
Br Ag2 3.0399(10) 16_655 ?
Br Ag2 3.0400(10) . ?
Br Ag1 3.0724(6) 18_545 ?
Br Ag1 3.0725(6) 17 ?
Br Ag1 3.0725(6) 3_665 ?
Br Ag1 3.0725(6) 2_655 ?
Br Ag1 3.0725(6) . ?
Br Ag1 3.0725(6) 16_655 ?
Ag1 C1 2.380(7) 18_545 ?
Ag1 C7 2.394(7) 2_655 ?
Ag1 Cu1 2.9080(9) 2_655 ?
Ag1 Cu1 2.9104(11) 18_545 ?
Ag2 C7 2.364(7) 3_665 ?
Ag2 C7 2.364(7) 2_655 ?
Ag2 Cu1 2.8929(9) 3_665 ?
Ag2 Cu1 2.8929(9) 2_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
C2 C1 Cu1 171.8(6) . . ?
C2 C1 Ag1 102.6(5) . . ?
Cu1 C1 Ag1 84.3(2) . . ?
C2 C1 Ag1 98.3(5) . 17 ?
Cu1 C1 Ag1 85.1(2) . 17 ?
Ag1 C1 Ag1 96.8(2) . 17 ?
C1 C2 C3 173.7(8) . . ?
C2 C3 C6 113.0(10) . . ?
C2 C3 C4 110.8(10) . . ?
C6 C3 C4 108.8(6) . . ?
C2 C3 C5 107.2(11) . . ?
C6 C3 C5 108.6(7) . . ?
C4 C3 C5 108.3(7) . . ?
C2 C3 C4' 111.6(10) . . ?
C6 C3 C4' 134.9(13) . . ?
C4 C3 C4' 59.6(9) . . ?
C5 C3 C4' 50.4(9) . . ?
C2 C3 C5' 106.6(12) . . ?
C6 C3 C5' 48.9(9) . . ?
C4 C3 C5' 142.1(13) . . ?
C5 C3 C5' 64.6(10) . . ?
C4' C3 C5' 111.0(6) . . ?
C2 C3 C6' 105.7(11) . . ?
C6 C3 C6' 62.4(9) . . ?
C4 C3 C6' 53.4(8) . . ?
C5 C3 C6' 146.6(13) . . ?
C4' C3 C6' 110.9(6) . . ?
C5' C3 C6' 110.8(6) . . ?
C8 C7 Cu1 173.0(7) . . ?
C8 C7 Ag2 100.6(6) . . ?
Cu1 C7 Ag2 84.9(3) . . ?
C8 C7 Ag1 99.1(6) . 3_665 ?
Cu1 C7 Ag1 84.6(3) . 3_665 ?
Ag2 C7 Ag1 95.4(2) . 3_665 ?
C7 C8 C9 171.2(9) . . ?
C8 C9 C10 109.3(15) . . ?
C8 C9 C11' 101.3(14) . . ?
C10 C9 C11' 146.1(18) . . ?
C8 C9 C10' 112.4(18) . . ?
C10 C9 C10' 72.6(13) . . ?
C11' C9 C10' 109.1(14) . . ?
C8 C9 C11 110.4(15) . . ?
C10 C9 C11 108.8(8) . . ?
C11' C9 C11 72.4(12) . . ?
C10' C9 C11 38.2(16) . . ?
C8 C9 C12' 116(2) . . ?
C10 C9 C12' 37.0(15) . . ?
C11' C9 C12' 115.2(13) . . ?
C10' C9 C12' 102.8(19) . . ?
C11 C9 C12' 129(2) . . ?
C8 C9 C12 110.5(14) . . ?
C10 C9 C12 108.7(8) . . ?
C11' C9 C12 44.6(13) . . ?
C10' C9 C12 134(2) . . ?
C11 C9 C12 109.1(8) . . ?
C12' C9 C12 72.5(13) . . ?
C1 Cu1 C7 172.6(3) . . ?
C1 Cu1 Ag1 55.12(19) . . ?
C7 Cu1 Ag1 129.3(2) . . ?
C1 Cu1 Ag2 130.1(2) . . ?
C7 Cu1 Ag2 54.5(2) . . ?
Ag1 Cu1 Ag2 75.03(2) . . ?
C1 Cu1 Ag1 129.9(2) . 3_665 ?
C7 Cu1 Ag1 55.1(2) . 3_665 ?
Ag1 Cu1 Ag1 119.70(3) . 3_665 ?
Ag2 Cu1 Ag1 74.69(2) . 3_665 ?
C1 Cu1 Ag1 54.6(2) . 17 ?
C7 Cu1 Ag1 130.4(2) . 17 ?
Ag1 Cu1 Ag1 75.74(2) . 17 ?
Ag2 Cu1 Ag1 118.91(3) . 17 ?
Ag1 Cu1 Ag1 75.40(2) 3_665 17 ?
Ag2 Br Ag2 180.0 16_655 . ?
Ag2 Br Ag1 70.297(11) 16_655 18_545 ?
Ag2 Br Ag1 109.705(11) . 18_545 ?
Ag2 Br Ag1 70.296(11) 16_655 17 ?
Ag2 Br Ag1 109.704(11) . 17 ?
Ag1 Br Ag1 109.239(11) 18_545 17 ?
Ag2 Br Ag1 109.704(11) 16_655 3_665 ?
Ag2 Br Ag1 70.295(11) . 3_665 ?
Ag1 Br Ag1 180.0 18_545 3_665 ?
Ag1 Br Ag1 70.762(11) 17 3_665 ?
Ag2 Br Ag1 109.705(11) 16_655 2_655 ?
Ag2 Br Ag1 70.295(11) . 2_655 ?
Ag1 Br Ag1 70.763(11) 18_545 2_655 ?
Ag1 Br Ag1 180.0 17 2_655 ?
Ag1 Br Ag1 109.236(11) 3_665 2_655 ?
Ag2 Br Ag1 109.707(11) 16_655 . ?
Ag2 Br Ag1 70.295(11) . . ?
Ag1 Br Ag1 70.764(11) 18_545 . ?
Ag1 Br Ag1 70.765(11) 17 . ?
Ag1 Br Ag1 109.236(11) 3_665 . ?
Ag1 Br Ag1 109.236(11) 2_655 . ?
Ag2 Br Ag1 70.295(11) 16_655 16_655 ?
Ag2 Br Ag1 109.704(11) . 16_655 ?
Ag1 Br Ag1 109.237(11) 18_545 16_655 ?
Ag1 Br Ag1 109.236(11) 17 16_655 ?
Ag1 Br Ag1 70.763(11) 3_665 16_655 ?
Ag1 Br Ag1 70.764(11) 2_655 16_655 ?
Ag1 Br Ag1 180.0 . 16_655 ?
C1 Ag1 C1 119.40(12) . 18_545 ?
C1 Ag1 C7 120.8(3) . 2_655 ?
C1 Ag1 C7 119.6(2) 18_545 2_655 ?
C1 Ag1 Cu1 40.63(16) . . ?
C1 Ag1 Cu1 144.08(17) 18_545 . ?
C7 Ag1 Cu1 86.13(17) 2_655 . ?
C1 Ag1 Cu1 144.62(16) . 2_655 ?
C1 Ag1 Cu1 85.48(16) 18_545 2_655 ?
C7 Ag1 Cu1 40.34(17) 2_655 2_655 ?
Cu1 Ag1 Cu1 104.39(3) . 2_655 ?
C1 Ag1 Cu1 85.44(18) . 18_545 ?
C1 Ag1 Cu1 40.28(17) 18_545 18_545 ?
C7 Ag1 Cu1 143.55(17) 2_655 18_545 ?
Cu1 Ag1 Cu1 104.05(3) . 18_545 ?
Cu1 Ag1 Cu1 103.50(3) 2_655 18_545 ?
C1 Ag1 Br 88.83(15) . . ?
C1 Ag1 Br 88.81(16) 18_545 . ?
C7 Ag1 Br 88.67(16) 2_655 . ?
Cu1 Ag1 Br 65.656(19) . . ?
Cu1 Ag1 Br 65.402(18) 2_655 . ?
Cu1 Ag1 Br 65.373(18) 18_545 . ?
C7 Ag2 C7 120.000(1) 3_665 . ?
C7 Ag2 C7 120.000(2) 3_665 2_655 ?
C7 Ag2 C7 120.000(2) . 2_655 ?
C7 Ag2 Cu1 40.61(18) 3_665 3_665 ?
C7 Ag2 Cu1 86.53(18) . 3_665 ?
C7 Ag2 Cu1 145.07(18) 2_655 3_665 ?
C7 Ag2 Cu1 145.07(18) 3_665 . ?
C7 Ag2 Cu1 40.61(18) . . ?
C7 Ag2 Cu1 86.53(18) 2_655 . ?
Cu1 Ag2 Cu1 104.60(3) 3_665 . ?
C7 Ag2 Cu1 86.53(18) 3_665 2_655 ?
C7 Ag2 Cu1 145.07(18) . 2_655 ?
C7 Ag2 Cu1 40.61(18) 2_655 2_655 ?
Cu1 Ag2 Cu1 104.60(3) 3_665 2_655 ?
Cu1 Ag2 Cu1 104.60(3) . 2_655 ?
C7 Ag2 Br 90.01(18) 3_665 . ?
C7 Ag2 Br 90.01(18) . . ?
C7 Ag2 Br 90.01(18) 2_655 . ?
Cu1 Ag2 Br 66.01(2) 3_665 . ?
Cu1 Ag2 Br 66.01(2) . . ?
Cu1 Ag2 Br 66.01(2) 2_655 . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.654
_refine_diff_density_min         -1.818
_refine_diff_density_rms         0.123
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 172 22 ' '
2 0.333 0.667 0.167 174 22 ' '
3 0.667 0.333 0.833 174 22 ' '
_platon_squeeze_details          
;
;
_vrf_PLAT051_shelxl              
;
PROBLEM: ALERT: Mu(calc) and Mu(CIF) Ratio Differs
RESPONSE: The deviation is a result of the application of the
SQUEEZE routine from PLATON to account for disordered tetrafluoroborate
counterion that could not be reliably modelled by normal
techniques.
;
_vrf_CHEMW03_shelxl              
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The deviation is a result of the application of the
SQUEEZE routine from PLATON to account for disordered counterion
that could not be reliably modelled by normal
techniques. This also results in a number of other alerts.
;
_vrf_PLAT043_shelxl              
;
PROBLEM: Check Reported Molecular Weight ................ 1678.51
RESPONSE: See Above.
;