# 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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_Ag-ClPh2pz-MeCN

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H33 Ag3 Cl3 N7'
_chemical_formula_weight         1125.76

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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 '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                   10.591(2)
_cell_length_b                   14.358(3)
_cell_length_c                   14.998(3)
_cell_angle_alpha                71.38(3)
_cell_angle_beta                 82.17(3)
_cell_angle_gamma                85.58(3)
_cell_volume                     2139.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7027
_cell_measurement_theta_min      1.9422
_cell_measurement_theta_max      27.9123

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7312
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26725
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         27.96
_reflns_number_total             10144
_reflns_number_gt                8970
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0400P)²+0.3555P] 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         10144
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.61195(2) 0.401759(17) 0.776026(14) 0.03920(7) Uani 1 1 d . . .
Ag2 Ag 0.84454(2) 0.258468(16) 0.696845(15) 0.04005(7) Uani 1 1 d . . .
Ag3 Ag 0.69642(2) 0.174275(16) 0.928826(16) 0.03802(7) Uani 1 1 d . . .
N1 N 0.6937(2) 0.45060(18) 0.63582(16) 0.0376(6) Uani 1 1 d . . .
N2 N 0.7815(2) 0.38994(17) 0.60331(16) 0.0374(6) Uani 1 1 d . . .
N3 N 0.8936(2) 0.11885(17) 0.78514(16) 0.0363(5) Uani 1 1 d . . .
N4 N 0.8249(2) 0.08374(17) 0.87228(17) 0.0359(5) Uani 1 1 d . . .
N5 N 0.5535(2) 0.26226(17) 0.97674(16) 0.0342(5) Uani 1 1 d . . .
N6 N 0.5194(2) 0.34898(17) 0.91274(16) 0.0340(5) Uani 1 1 d . . .
C1 C 0.9070(3) 0.2854(2) 0.4695(2) 0.0403(7) Uani 1 1 d . . .
H1 H 0.8485 0.2479 0.5168 0.048 Uiso 1 1 calc R . .
C2 C 0.9914(3) 0.2401(3) 0.4161(2) 0.0511(8) Uani 1 1 d . . .
H2 H 0.9911 0.1723 0.4287 0.061 Uiso 1 1 calc R . .
C3 C 1.0758(4) 0.2956(3) 0.3443(3) 0.0579(10) Uani 1 1 d . . .
H3 H 1.1314 0.2659 0.3071 0.070 Uiso 1 1 calc R . .
C4 C 1.0776(3) 0.3946(3) 0.3281(2) 0.0548(9) Uani 1 1 d . . .
H4 H 1.1348 0.4320 0.2797 0.066 Uiso 1 1 calc R . .
C5 C 0.9954(3) 0.4403(2) 0.3826(2) 0.0433(7) Uani 1 1 d . . .
H5 H 0.9986 0.5076 0.3714 0.052 Uiso 1 1 calc R . .
C6 C 0.9081(3) 0.3852(2) 0.45412(18) 0.0334(6) Uani 1 1 d . . .
C7 C 0.8160(3) 0.4331(2) 0.51036(18) 0.0330(6) Uani 1 1 d . . .
C8 C 0.7488(3) 0.5218(2) 0.48328(19) 0.0353(6) Uani 1 1 d . . .
C9 C 0.6719(3) 0.5313(2) 0.56284(19) 0.0344(6) Uani 1 1 d . . .
C10 C 0.5865(3) 0.6136(2) 0.5733(2) 0.0362(6) Uani 1 1 d . . .
C11 C 0.5055(3) 0.6598(2) 0.5049(2) 0.0480(8) Uani 1 1 d . . .
H11 H 0.4994 0.6347 0.4557 0.058 Uiso 1 1 calc R . .
C12 C 0.4344(3) 0.7432(3) 0.5103(3) 0.0644(11) Uani 1 1 d . . .
H12 H 0.3816 0.7742 0.4639 0.077 Uiso 1 1 calc R . .
C13 C 0.4403(4) 0.7808(3) 0.5827(4) 0.0712(13) Uani 1 1 d . . .
H13 H 0.3932 0.8376 0.5847 0.085 Uiso 1 1 calc R . .
C14 C 0.5160(3) 0.7343(3) 0.6520(3) 0.0607(10) Uani 1 1 d . . .
H14 H 0.5184 0.7583 0.7024 0.073 Uiso 1 1 calc R . .
C15 C 0.5888(3) 0.6516(2) 0.6470(2) 0.0459(8) Uani 1 1 d . . .
H15 H 0.6405 0.6209 0.6942 0.055 Uiso 1 1 calc R . .
C16 C 0.3274(3) 0.4967(2) 0.8077(2) 0.0412(7) Uani 1 1 d . . .
H16 H 0.3512 0.4485 0.7788 0.049 Uiso 1 1 calc R . .
C17 C 0.2668(3) 0.5826(3) 0.7588(2) 0.0513(8) Uani 1 1 d . . .
H17 H 0.2509 0.5922 0.6969 0.062 Uiso 1 1 calc R . .
C18 C 0.2296(3) 0.6544(3) 0.8009(3) 0.0561(9) Uani 1 1 d . . .
H18 H 0.1880 0.7121 0.7682 0.067 Uiso 1 1 calc R . .
C19 C 0.2551(3) 0.6388(2) 0.8923(3) 0.0517(8) Uani 1 1 d . . .
H19 H 0.2301 0.6867 0.9214 0.062 Uiso 1 1 calc R . .
C20 C 0.3170(3) 0.5535(2) 0.9416(2) 0.0410(7) Uani 1 1 d . . .
H20 H 0.3342 0.5445 1.0030 0.049 Uiso 1 1 calc R . .
C21 C 0.3533(3) 0.4813(2) 0.8992(2) 0.0328(6) Uani 1 1 d . . .
C22 C 0.4152(3) 0.3879(2) 0.95183(19) 0.0318(6) Uani 1 1 d . . .
C23 C 0.3832(3) 0.3250(2) 1.04207(19) 0.0353(6) Uani 1 1 d . . .
C24 C 0.4706(3) 0.2460(2) 1.05593(19) 0.0330(6) Uani 1 1 d . . .
C25 C 0.4795(3) 0.1580(2) 1.13891(19) 0.0371(6) Uani 1 1 d . . .
C26 C 0.3693(3) 0.1109(3) 1.1891(2) 0.0495(8) Uani 1 1 d . . .
H26 H 0.2901 0.1341 1.1693 0.059 Uiso 1 1 calc R . .
C27 C 0.3779(4) 0.0298(3) 1.2685(3) 0.0671(11) Uani 1 1 d . . .
H27 H 0.3042 -0.0014 1.3018 0.080 Uiso 1 1 calc R . .
C28 C 0.4935(5) -0.0049(3) 1.2982(3) 0.0703(12) Uani 1 1 d . . .
H28 H 0.4981 -0.0591 1.3520 0.084 Uiso 1 1 calc R . .
C29 C 0.6028(4) 0.0397(3) 1.2493(3) 0.0604(10) Uani 1 1 d . . .
H29 H 0.6815 0.0158 1.2696 0.072 Uiso 1 1 calc R . .
C30 C 0.5952(3) 0.1202(2) 1.1699(2) 0.0447(7) Uani 1 1 d . . .
H30 H 0.6697 0.1498 1.1363 0.054 Uiso 1 1 calc R . .
C31 C 0.6691(3) -0.0634(2) 1.0277(2) 0.0399(7) Uani 1 1 d . . .
H31 H 0.6194 -0.0190 0.9855 0.048 Uiso 1 1 calc R . .
C32 C 0.6122(3) -0.1206(3) 1.1145(2) 0.0484(8) Uani 1 1 d . . .
H32 H 0.5251 -0.1130 1.1311 0.058 Uiso 1 1 calc R . .
C33 C 0.6831(4) -0.1882(3) 1.1762(2) 0.0551(9) Uani 1 1 d . . .
H33 H 0.6445 -0.2276 1.2340 0.066 Uiso 1 1 calc R . .
C34 C 0.8123(4) -0.1971(3) 1.1517(2) 0.0562(9) Uani 1 1 d . . .
H34 H 0.8609 -0.2434 1.1933 0.067 Uiso 1 1 calc R . .
C35 C 0.8712(3) -0.1389(2) 1.0666(2) 0.0449(7) Uani 1 1 d . . .
H35 H 0.9590 -0.1447 1.0520 0.054 Uiso 1 1 calc R . .
C36 C 0.7994(3) -0.0718(2) 1.0031(2) 0.0333(6) Uani 1 1 d . . .
C37 C 0.8598(3) -0.0113(2) 0.9100(2) 0.0340(6) Uani 1 1 d . . .
C38 C 0.9520(3) -0.0365(2) 0.8460(2) 0.0364(6) Uani 1 1 d . . .
C39 C 0.9704(3) 0.0467(2) 0.7673(2) 0.0342(6) Uani 1 1 d . . .
C40 C 1.0586(3) 0.0610(2) 0.6796(2) 0.0356(6) Uani 1 1 d . . .
C41 C 1.0763(3) -0.0111(2) 0.6351(2) 0.0512(9) Uani 1 1 d . . .
H41 H 1.0285 -0.0673 0.6590 0.061 Uiso 1 1 calc R . .
C42 C 1.1645(4) -0.0002(3) 0.5554(3) 0.0587(10) Uani 1 1 d . . .
H42 H 1.1749 -0.0490 0.5262 0.070 Uiso 1 1 calc R . .
C43 C 1.2365(3) 0.0820(3) 0.5192(3) 0.0578(9) Uani 1 1 d . . .
H43 H 1.2966 0.0886 0.4664 0.069 Uiso 1 1 calc R . .
C44 C 1.2186(3) 0.1542(3) 0.5618(2) 0.0536(9) Uani 1 1 d . . .
H44 H 1.2663 0.2105 0.5373 0.064 Uiso 1 1 calc R . .
C45 C 1.1305(3) 0.1441(2) 0.6406(2) 0.0446(7) Uani 1 1 d . . .
H45 H 1.1191 0.1941 0.6683 0.053 Uiso 1 1 calc R . .
Cl1 Cl 0.75912(10) 0.60686(6) 0.37202(5) 0.0544(2) Uani 1 1 d . . .
Cl2 Cl 0.25866(9) 0.34394(7) 1.12181(6) 0.0627(3) Uani 1 1 d . . .
Cl3 Cl 1.02814(10) -0.14959(6) 0.86061(7) 0.0637(3) Uani 1 1 d . . .
C46 C 0.0647(4) 0.6264(3) 0.1196(3) 0.0598(10) Uani 1 1 d . . .
C47 C -0.0234(5) 0.5899(5) 0.0741(4) 0.115(2) Uani 1 1 d . . .
H47A H 0.0113 0.5974 0.0097 0.172 Uiso 1 1 calc R . .
H47B H -0.1032 0.6264 0.0749 0.172 Uiso 1 1 calc R . .
H47C H -0.0370 0.5215 0.1075 0.172 Uiso 1 1 calc R . .
N7 N 0.1330(4) 0.6562(3) 0.1523(3) 0.0772(10) Uani 1 1 d . . .


_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 N6 2.077(2) . ?
Ag1 N1 2.078(2) . ?
Ag2 N2 2.085(2) . ?
Ag2 N3 2.091(2) . ?
Ag3 N4 2.092(2) . ?
Ag3 N5 2.096(2) . ?
N1 C9 1.346(4) . ?
N1 N2 1.372(3) . ?
N2 C7 1.344(3) . ?
N3 C39 1.339(3) . ?
N3 N4 1.367(3) . ?
N4 C37 1.343(3) . ?
N5 C24 1.344(3) . ?
N5 N6 1.365(3) . ?
N6 C22 1.346(3) . ?
C1 C6 1.377(4) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.476(4) . ?
C7 C8 1.380(4) . ?
C8 C9 1.388(4) . ?
C8 Cl1 1.720(3) . ?
C9 C10 1.468(4) . ?
C10 C15 1.384(4) . ?
C10 C11 1.396(4) . ?
C11 C12 1.383(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.379(4) . ?
C16 C21 1.381(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.477(4) . ?
C22 C23 1.380(4) . ?
C23 C24 1.388(4) . ?
C23 Cl2 1.723(3) . ?
C24 C25 1.471(4) . ?
C25 C30 1.379(4) . ?
C25 C26 1.394(4) . ?
C26 C27 1.382(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.367(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.383(4) . ?
C31 C36 1.386(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.366(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.477(4) . ?
C37 C38 1.384(4) . ?
C38 C39 1.389(4) . ?
C38 Cl3 1.719(3) . ?
C39 C40 1.473(4) . ?
C40 C45 1.384(4) . ?
C40 C41 1.390(4) . ?
C41 C42 1.387(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.374(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.371(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N7 1.107(5) . ?
C46 C47 1.446(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

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
N6 Ag1 N1 175.77(10) . . ?
N2 Ag2 N3 173.65(10) . . ?
N4 Ag3 N5 173.84(10) . . ?
C9 N1 N2 108.7(2) . . ?
C9 N1 Ag1 132.6(2) . . ?
N2 N1 Ag1 118.56(17) . . ?
C7 N2 N1 108.7(2) . . ?
C7 N2 Ag2 131.1(2) . . ?
N1 N2 Ag2 120.16(17) . . ?
C39 N3 N4 109.5(2) . . ?
C39 N3 Ag2 131.04(19) . . ?
N4 N3 Ag2 118.58(17) . . ?
C37 N4 N3 108.1(2) . . ?
C37 N4 Ag3 130.19(19) . . ?
N3 N4 Ag3 121.69(17) . . ?
C24 N5 N6 108.8(2) . . ?
C24 N5 Ag3 133.09(19) . . ?
N6 N5 Ag3 117.26(16) . . ?
C22 N6 N5 108.7(2) . . ?
C22 N6 Ag1 127.96(19) . . ?
N5 N6 Ag1 123.27(16) . . ?
C6 C1 C2 121.2(3) . . ?
C6 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 C7 120.7(3) . . ?
C5 C6 C7 120.7(3) . . ?
N2 C7 C8 107.7(2) . . ?
N2 C7 C6 121.8(2) . . ?
C8 C7 C6 130.4(2) . . ?
C7 C8 C9 107.6(2) . . ?
C7 C8 Cl1 126.7(2) . . ?
C9 C8 Cl1 125.7(2) . . ?
N1 C9 C8 107.4(2) . . ?
N1 C9 C10 123.1(3) . . ?
C8 C9 C10 129.4(3) . . ?
C15 C10 C11 118.0(3) . . ?
C15 C10 C9 121.8(3) . . ?
C11 C10 C9 120.1(3) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C17 C16 C21 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C21 C16 H16 119.6 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 119.0(3) . . ?
C16 C21 C22 120.3(3) . . ?
C20 C21 C22 120.7(3) . . ?
N6 C22 C23 107.7(2) . . ?
N6 C22 C21 121.7(2) . . ?
C23 C22 C21 130.5(2) . . ?
C22 C23 C24 107.3(2) . . ?
C22 C23 Cl2 125.4(2) . . ?
C24 C23 Cl2 127.3(2) . . ?
N5 C24 C23 107.5(2) . . ?
N5 C24 C25 122.7(3) . . ?
C23 C24 C25 129.8(3) . . ?
C30 C25 C26 118.2(3) . . ?
C30 C25 C24 121.7(3) . . ?
C26 C25 C24 120.1(3) . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.4(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C25 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C32 C31 C36 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C36 C31 H31 119.7 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.1(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 118.7(3) . . ?
C35 C36 C37 120.8(3) . . ?
C31 C36 C37 120.4(3) . . ?
N4 C37 C38 108.1(2) . . ?
N4 C37 C36 121.5(2) . . ?
C38 C37 C36 130.3(3) . . ?
C37 C38 C39 107.0(2) . . ?
C37 C38 Cl3 126.5(2) . . ?
C39 C38 Cl3 126.4(2) . . ?
N3 C39 C38 107.3(2) . . ?
N3 C39 C40 123.0(3) . . ?
C38 C39 C40 129.7(3) . . ?
C45 C40 C41 117.6(3) . . ?
C45 C40 C39 121.8(3) . . ?
C41 C40 C39 120.6(3) . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 119.2(3) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 121.4(3) . . ?
C44 C45 H45 119.3 . . ?
C40 C45 H45 119.3 . . ?
N7 C46 C47 178.1(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Ag1 N1 C9 81.7(13) . . . . ?
N6 Ag1 N1 N2 -92.5(12) . . . . ?
C9 N1 N2 C7 0.8(3) . . . . ?
Ag1 N1 N2 C7 176.32(19) . . . . ?
C9 N1 N2 Ag2 178.16(19) . . . . ?
Ag1 N1 N2 Ag2 -6.3(3) . . . . ?
N3 Ag2 N2 C7 -83.2(9) . . . . ?
N3 Ag2 N2 N1 100.1(8) . . . . ?
N2 Ag2 N3 C39 79.6(9) . . . . ?
N2 Ag2 N3 N4 -88.1(8) . . . . ?
C39 N3 N4 C37 0.5(3) . . . . ?
Ag2 N3 N4 C37 170.78(19) . . . . ?
C39 N3 N4 Ag3 178.4(2) . . . . ?
Ag2 N3 N4 Ag3 -11.3(3) . . . . ?
N5 Ag3 N4 C37 -100.1(9) . . . . ?
N5 Ag3 N4 N3 82.5(9) . . . . ?
N4 Ag3 N5 C24 98.8(9) . . . . ?
N4 Ag3 N5 N6 -69.2(9) . . . . ?
C24 N5 N6 C22 0.4(3) . . . . ?
Ag3 N5 N6 C22 171.20(19) . . . . ?
C24 N5 N6 Ag1 -176.10(19) . . . . ?
Ag3 N5 N6 Ag1 -5.3(3) . . . . ?
N1 Ag1 N6 C22 -76.2(13) . . . . ?
N1 Ag1 N6 N5 99.6(12) . . . . ?
C6 C1 C2 C3 -1.9(5) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C2 C1 C6 C5 0.6(5) . . . . ?
C2 C1 C6 C7 178.8(3) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C4 C5 C6 C7 -177.4(3) . . . . ?
N1 N2 C7 C8 -0.4(3) . . . . ?
Ag2 N2 C7 C8 -177.4(2) . . . . ?
N1 N2 C7 C6 -178.9(3) . . . . ?
Ag2 N2 C7 C6 4.1(4) . . . . ?
C1 C6 C7 N2 38.6(4) . . . . ?
C5 C6 C7 N2 -143.2(3) . . . . ?
C1 C6 C7 C8 -139.6(3) . . . . ?
C5 C6 C7 C8 38.6(5) . . . . ?
N2 C7 C8 C9 -0.2(3) . . . . ?
C6 C7 C8 C9 178.2(3) . . . . ?
N2 C7 C8 Cl1 179.0(2) . . . . ?
C6 C7 C8 Cl1 -2.7(5) . . . . ?
N2 N1 C9 C8 -0.9(3) . . . . ?
Ag1 N1 C9 C8 -175.5(2) . . . . ?
N2 N1 C9 C10 -177.5(3) . . . . ?
Ag1 N1 C9 C10 7.9(5) . . . . ?
C7 C8 C9 N1 0.7(3) . . . . ?
Cl1 C8 C9 N1 -178.5(2) . . . . ?
C7 C8 C9 C10 176.9(3) . . . . ?
Cl1 C8 C9 C10 -2.2(5) . . . . ?
N1 C9 C10 C15 44.4(5) . . . . ?
C8 C9 C10 C15 -131.4(4) . . . . ?
N1 C9 C10 C11 -139.6(3) . . . . ?
C8 C9 C10 C11 44.7(5) . . . . ?
C15 C10 C11 C12 2.4(5) . . . . ?
C9 C10 C11 C12 -173.8(3) . . . . ?
C10 C11 C12 C13 -1.0(6) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C12 C13 C14 C15 2.0(6) . . . . ?
C13 C14 C15 C10 -0.5(6) . . . . ?
C11 C10 C15 C14 -1.6(5) . . . . ?
C9 C10 C15 C14 174.5(3) . . . . ?
C21 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C17 C16 C21 C20 0.2(5) . . . . ?
C17 C16 C21 C22 178.4(3) . . . . ?
C19 C20 C21 C16 0.5(5) . . . . ?
C19 C20 C21 C22 -177.7(3) . . . . ?
N5 N6 C22 C23 0.2(3) . . . . ?
Ag1 N6 C22 C23 176.5(2) . . . . ?
N5 N6 C22 C21 -178.7(2) . . . . ?
Ag1 N6 C22 C21 -2.4(4) . . . . ?
C16 C21 C22 N6 47.5(4) . . . . ?
C20 C21 C22 N6 -134.3(3) . . . . ?
C16 C21 C22 C23 -131.1(3) . . . . ?
C20 C21 C22 C23 47.1(5) . . . . ?
N6 C22 C23 C24 -0.7(3) . . . . ?
C21 C22 C23 C24 178.1(3) . . . . ?
N6 C22 C23 Cl2 178.4(2) . . . . ?
C21 C22 C23 Cl2 -2.8(5) . . . . ?
N6 N5 C24 C23 -0.8(3) . . . . ?
Ag3 N5 C24 C23 -169.6(2) . . . . ?
N6 N5 C24 C25 179.4(3) . . . . ?
Ag3 N5 C24 C25 10.6(4) . . . . ?
C22 C23 C24 N5 0.9(3) . . . . ?
Cl2 C23 C24 N5 -178.2(2) . . . . ?
C22 C23 C24 C25 -179.3(3) . . . . ?
Cl2 C23 C24 C25 1.6(5) . . . . ?
N5 C24 C25 C30 40.7(4) . . . . ?
C23 C24 C25 C30 -139.1(3) . . . . ?
N5 C24 C25 C26 -140.0(3) . . . . ?
C23 C24 C25 C26 40.3(5) . . . . ?
C30 C25 C26 C27 1.0(5) . . . . ?
C24 C25 C26 C27 -178.3(3) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C27 C28 C29 -0.6(7) . . . . ?
C27 C28 C29 C30 0.2(7) . . . . ?
C28 C29 C30 C25 0.9(6) . . . . ?
C26 C25 C30 C29 -1.5(5) . . . . ?
C24 C25 C30 C29 177.9(3) . . . . ?
C36 C31 C32 C33 -1.9(5) . . . . ?
C31 C32 C33 C34 1.4(6) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C33 C34 C35 C36 -1.8(6) . . . . ?
C34 C35 C36 C31 1.3(5) . . . . ?
C34 C35 C36 C37 -177.7(3) . . . . ?
C32 C31 C36 C35 0.5(5) . . . . ?
C32 C31 C36 C37 179.5(3) . . . . ?
N3 N4 C37 C38 0.2(3) . . . . ?
Ag3 N4 C37 C38 -177.4(2) . . . . ?
N3 N4 C37 C36 -177.8(3) . . . . ?
Ag3 N4 C37 C36 4.5(4) . . . . ?
C35 C36 C37 N4 -140.3(3) . . . . ?
C31 C36 C37 N4 40.8(4) . . . . ?
C35 C36 C37 C38 42.1(5) . . . . ?
C31 C36 C37 C38 -136.8(3) . . . . ?
N4 C37 C38 C39 -0.9(4) . . . . ?
C36 C37 C38 C39 177.0(3) . . . . ?
N4 C37 C38 Cl3 179.8(2) . . . . ?
C36 C37 C38 Cl3 -2.4(5) . . . . ?
N4 N3 C39 C38 -1.1(3) . . . . ?
Ag2 N3 C39 C38 -169.7(2) . . . . ?
N4 N3 C39 C40 -179.0(3) . . . . ?
Ag2 N3 C39 C40 12.3(4) . . . . ?
C37 C38 C39 N3 1.2(4) . . . . ?
Cl3 C38 C39 N3 -179.4(2) . . . . ?
C37 C38 C39 C40 179.0(3) . . . . ?
Cl3 C38 C39 C40 -1.7(5) . . . . ?
N3 C39 C40 C45 42.3(5) . . . . ?
C38 C39 C40 C45 -135.2(4) . . . . ?
N3 C39 C40 C41 -140.5(3) . . . . ?
C38 C39 C40 C41 42.1(5) . . . . ?
C45 C40 C41 C42 1.0(5) . . . . ?
C39 C40 C41 C42 -176.4(3) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C41 C42 C43 C44 -1.2(6) . . . . ?
C42 C43 C44 C45 0.7(6) . . . . ?
C43 C44 C45 C40 0.6(6) . . . . ?
C41 C40 C45 C44 -1.4(5) . . . . ?
C39 C40 C45 C44 176.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.96
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 978752'
#######################################################################
#
#                 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_Ag-ClPh2pz-CH2Cl2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H34 Ag3 Cl7 N6'
_chemical_formula_weight         1254.56

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'
Cl Cl 0.1484 0.1585 '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   Pna21

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

_cell_length_a                   9.6655(9)
_cell_length_b                   20.3062(16)
_cell_length_c                   24.3648(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4782.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11193
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.1120
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         24.51
_reflns_number_total             5736
_reflns_number_gt                4006
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0305P)²+0.2766P] 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   -0.11(5)
_refine_ls_number_reflns         5736
_refine_ls_number_parameters     568
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_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 0.65446(11) 0.38954(5) 0.43631(5) 0.0464(3) Uani 1 1 d . . .
Ag2 Ag 0.82226(12) 0.50951(5) 0.51873(5) 0.0489(3) Uani 1 1 d . . .
Ag3 Ag 0.73137(11) 0.35678(5) 0.57269(5) 0.0448(3) Uani 1 1 d . . .
N1 N 0.7323(12) 0.4761(5) 0.4025(5) 0.045(3) Uani 1 1 d . . .
N2 N 0.7893(11) 0.5255(5) 0.4352(5) 0.042(3) Uani 1 1 d . . .
N3 N 0.8504(12) 0.4902(5) 0.6020(5) 0.047(3) Uani 1 1 d . . .
N4 N 0.7916(12) 0.4346(5) 0.6239(4) 0.042(3) Uani 1 1 d . . .
N5 N 0.6600(10) 0.2834(5) 0.5181(5) 0.035(3) Uani 1 1 d . . .
N6 N 0.5832(11) 0.3045(5) 0.4755(5) 0.038(3) Uani 1 1 d . . .
C1 C 0.7356(14) 0.4956(7) 0.3507(6) 0.043(4) Uani 1 1 d . . .
C2 C 0.8014(17) 0.5575(8) 0.3491(6) 0.055(4) Uani 1 1 d . . .
C3 C 0.8297(15) 0.5734(7) 0.4022(6) 0.047(4) Uani 1 1 d . . .
C4 C 0.8783(15) 0.5316(7) 0.6436(6) 0.046(4) Uani 1 1 d . . .
C5 C 0.8388(13) 0.5016(7) 0.6934(6) 0.040(4) Uani 1 1 d . . .
C6 C 0.7872(15) 0.4384(7) 0.6789(6) 0.043(4) Uani 1 1 d . . .
C7 C 0.6352(13) 0.2193(6) 0.5286(5) 0.032(3) Uani 1 1 d . . .
C8 C 0.5428(15) 0.1986(6) 0.4878(5) 0.039(4) Uani 1 1 d . . .
C9 C 0.5114(12) 0.2517(6) 0.4560(5) 0.032(3) Uani 1 1 d . . .
C10 C 0.6811(15) 0.4574(7) 0.3050(7) 0.047(4) Uani 1 1 d . . .
C11 C 0.5560(18) 0.4265(8) 0.3098(6) 0.059(5) Uani 1 1 d . . .
H11 H 0.5061 0.4300 0.3423 0.071 Uiso 1 1 calc R . .
C12 C 0.503(2) 0.3897(10) 0.2660(8) 0.083(6) Uani 1 1 d . . .
H12 H 0.4179 0.3684 0.2701 0.099 Uiso 1 1 calc R . .
C13 C 0.571(2) 0.3845(9) 0.2186(8) 0.085(6) Uani 1 1 d . . .
H13 H 0.5342 0.3618 0.1889 0.102 Uiso 1 1 calc R . .
C14 C 0.700(2) 0.4144(10) 0.2157(8) 0.078(6) Uani 1 1 d U . .
H14 H 0.7527 0.4092 0.1841 0.093 Uiso 1 1 calc R . .
C15 C 0.7519(18) 0.4509(8) 0.2573(6) 0.063(5) Uani 1 1 d U . .
H15 H 0.8369 0.4718 0.2531 0.076 Uiso 1 1 calc R . .
C16 C 0.8827(17) 0.6355(8) 0.4252(7) 0.057(5) Uani 1 1 d . . .
C17 C 0.991(2) 0.6692(9) 0.3975(8) 0.086(6) Uani 1 1 d . . .
H16 H 1.0282 0.6513 0.3656 0.103 Uiso 1 1 calc R . .
C18 C 1.041(2) 0.7284(11) 0.4175(10) 0.105(9) Uani 1 1 d . . .
H17 H 1.1093 0.7509 0.3983 0.126 Uiso 1 1 calc R . .
C19 C 0.989(3) 0.7543(10) 0.4662(13) 0.116(10) Uani 1 1 d . . .
H18 H 1.0242 0.7935 0.4802 0.139 Uiso 1 1 calc R . .
C20 C 0.886(2) 0.7216(9) 0.4933(10) 0.096(8) Uani 1 1 d . . .
H19 H 0.8505 0.7383 0.5259 0.116 Uiso 1 1 calc R . .
C21 C 0.8362(18) 0.6637(8) 0.4718(8) 0.075(6) Uani 1 1 d . . .
H20 H 0.7653 0.6426 0.4907 0.090 Uiso 1 1 calc R . .
C22 C 0.9493(19) 0.5944(7) 0.6350(8) 0.066(5) Uani 1 1 d . . .
C23 C 1.048(2) 0.6010(9) 0.5942(7) 0.077(6) Uani 1 1 d . . .
H22 H 1.0677 0.5646 0.5722 0.093 Uiso 1 1 calc R . .
C24 C 1.120(2) 0.6586(12) 0.5845(11) 0.117(9) Uani 1 1 d . . .
H23 H 1.1840 0.6622 0.5561 0.140 Uiso 1 1 calc R . .
C25 C 1.093(3) 0.7099(11) 0.6186(12) 0.113(9) Uani 1 1 d U . .
H24 H 1.1463 0.7478 0.6155 0.135 Uiso 1 1 calc R . .
C26 C 0.987(3) 0.7081(9) 0.6583(11) 0.124(9) Uani 1 1 d U . .
H25 H 0.9645 0.7452 0.6789 0.148 Uiso 1 1 calc R . .
C27 C 0.919(2) 0.6498(9) 0.6654(9) 0.098(7) Uani 1 1 d . . .
H26 H 0.8498 0.6474 0.6918 0.118 Uiso 1 1 calc R . .
C28 C 0.7337(16) 0.3867(8) 0.7140(6) 0.051(4) Uani 1 1 d . . .
C29 C 0.6310(16) 0.3972(9) 0.7530(6) 0.062(5) Uani 1 1 d . . .
H28 H 0.5989 0.4400 0.7583 0.074 Uiso 1 1 calc R . .
C30 C 0.575(2) 0.3480(11) 0.7840(8) 0.094(7) Uani 1 1 d . . .
H29 H 0.5061 0.3571 0.8096 0.112 Uiso 1 1 calc R . .
C31 C 0.623(2) 0.2830(11) 0.7765(10) 0.110(8) Uani 1 1 d . . .
H30 H 0.5889 0.2482 0.7973 0.132 Uiso 1 1 calc R . .
C32 C 0.720(2) 0.2733(9) 0.7379(9) 0.102(7) Uani 1 1 d . . .
H31 H 0.7470 0.2302 0.7306 0.123 Uiso 1 1 calc R . .
C33 C 0.7844(19) 0.3233(9) 0.7079(7) 0.074(5) Uani 1 1 d . . .
H32 H 0.8585 0.3144 0.6847 0.088 Uiso 1 1 calc R . .
C34 C 0.6997(13) 0.1816(6) 0.5714(6) 0.039(3) Uani 1 1 d . . .
C35 C 0.8336(15) 0.1975(7) 0.5898(6) 0.052(4) Uani 1 1 d . . .
H34 H 0.8819 0.2304 0.5715 0.062 Uiso 1 1 calc R . .
C36 C 0.8990(15) 0.1658(8) 0.6351(7) 0.056(4) Uani 1 1 d . . .
H35 H 0.9866 0.1789 0.6465 0.068 Uiso 1 1 calc R . .
C37 C 0.832(2) 0.1167(9) 0.6612(7) 0.072(5) Uani 1 1 d . . .
H36 H 0.8746 0.0939 0.6898 0.086 Uiso 1 1 calc R . .
C38 C 0.695(2) 0.1004(8) 0.6441(7) 0.076(6) Uani 1 1 d . . .
H37 H 0.6452 0.0682 0.6626 0.092 Uiso 1 1 calc R . .
C39 C 0.6376(16) 0.1322(7) 0.6004(7) 0.059(4) Uani 1 1 d . . .
H38 H 0.5494 0.1193 0.5896 0.071 Uiso 1 1 calc R . .
C40 C 0.4120(14) 0.2612(7) 0.4104(6) 0.041(4) Uani 1 1 d . . .
C41 C 0.3843(18) 0.2123(8) 0.3705(6) 0.059(5) Uani 1 1 d . . .
H41 H 0.4299 0.1720 0.3723 0.071 Uiso 1 1 calc R . .
C42 C 0.293(2) 0.2236(10) 0.3301(8) 0.075(6) Uani 1 1 d . . .
H42 H 0.2757 0.1912 0.3039 0.090 Uiso 1 1 calc R . .
C43 C 0.2237(18) 0.2828(13) 0.3272(9) 0.084(6) Uani 1 1 d U . .
H43 H 0.1600 0.2898 0.2992 0.101 Uiso 1 1 calc R . .
C44 C 0.2468(17) 0.3301(10) 0.3639(7) 0.060(5) Uani 1 1 d U . .
H44 H 0.1994 0.3698 0.3612 0.072 Uiso 1 1 calc R . .
C45 C 0.3415(14) 0.3208(8) 0.4065(6) 0.051(4) Uani 1 1 d . . .
H45 H 0.3572 0.3541 0.4319 0.061 Uiso 1 1 calc R . .
C46 C 0.294(3) 0.5855(17) 0.4256(18) 0.246(18) Uani 1 1 d U . .
H46A H 0.2601 0.6143 0.3969 0.295 Uiso 1 1 calc R . .
H46B H 0.2906 0.6093 0.4601 0.295 Uiso 1 1 calc R . .
C47 C 0.476(2) 0.5222(9) 0.5906(9) 0.118(8) Uani 1 1 d . . .
H47A H 0.3829 0.5248 0.6052 0.142 Uiso 1 1 calc R . .
H47B H 0.5354 0.5055 0.6196 0.142 Uiso 1 1 calc R . .
Cl1 Cl 0.8246(6) 0.6053(2) 0.29113(18) 0.0891(17) Uani 1 1 d . . .
Cl2 Cl 0.8600(5) 0.5295(2) 0.75941(17) 0.0744(14) Uani 1 1 d . . .
Cl3 Cl 0.4857(4) 0.11834(17) 0.47733(17) 0.0556(11) Uani 1 1 d . . .
Cl4 Cl 0.5293(7) 0.5995(3) 0.5740(3) 0.140(2) Uani 1 1 d . . .
Cl5 Cl 0.4771(7) 0.4672(3) 0.5379(2) 0.124(2) Uani 1 1 d . . .
Cl6 Cl 0.1882(10) 0.5143(5) 0.4298(7) 0.288(7) Uani 1 1 d . . .
Cl7 Cl 0.4498(10) 0.5653(6) 0.4127(4) 0.232(5) Uani 1 1 d . . .


_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 N1 2.082(10) . ?
Ag1 N6 2.091(10) . ?
Ag2 N3 2.085(12) . ?
Ag2 N2 2.086(13) . ?
Ag3 N4 2.096(11) . ?
Ag3 N5 2.112(11) . ?
N1 C1 1.325(16) . ?
N1 N2 1.394(14) . ?
N2 C3 1.320(16) . ?
N3 C4 1.344(17) . ?
N3 N4 1.372(14) . ?
N4 C6 1.343(16) . ?
N5 N6 1.346(14) . ?
N5 C7 1.349(14) . ?
N6 C9 1.361(15) . ?
C1 C2 1.410(19) . ?
C1 C10 1.454(19) . ?
C2 C3 1.362(19) . ?
C2 Cl1 1.728(15) . ?
C3 C16 1.47(2) . ?
C4 C5 1.41(2) . ?
C4 C22 1.46(2) . ?
C5 C6 1.423(18) . ?
C5 Cl2 1.716(14) . ?
C6 C28 1.448(19) . ?
C7 C8 1.401(17) . ?
C7 C34 1.436(18) . ?
C8 C9 1.363(16) . ?
C8 Cl3 1.739(13) . ?
C9 C40 1.481(18) . ?
C10 C15 1.355(19) . ?
C10 C11 1.367(19) . ?
C11 C12 1.40(2) . ?
C12 C13 1.34(2) . ?
C13 C14 1.39(2) . ?
C14 C15 1.35(2) . ?
C16 C21 1.35(2) . ?
C16 C17 1.42(2) . ?
C17 C18 1.38(2) . ?
C18 C19 1.39(3) . ?
C19 C20 1.37(3) . ?
C20 C21 1.37(2) . ?
C22 C27 1.38(2) . ?
C22 C23 1.39(2) . ?
C23 C24 1.38(2) . ?
C24 C25 1.36(3) . ?
C25 C26 1.41(3) . ?
C26 C27 1.36(2) . ?
C28 C33 1.39(2) . ?
C28 C29 1.39(2) . ?
C29 C30 1.36(2) . ?
C30 C31 1.41(3) . ?
C31 C32 1.34(2) . ?
C32 C33 1.40(2) . ?
C34 C39 1.366(18) . ?
C34 C35 1.408(17) . ?
C35 C36 1.425(19) . ?
C36 C37 1.35(2) . ?
C37 C38 1.43(2) . ?
C38 C39 1.36(2) . ?
C40 C45 1.392(19) . ?
C40 C41 1.415(19) . ?
C41 C42 1.34(2) . ?
C42 C43 1.38(3) . ?
C43 C44 1.33(2) . ?
C44 C45 1.395(19) . ?
C46 Cl7 1.59(2) . ?
C46 Cl6 1.77(3) . ?
C47 Cl4 1.700(19) . ?
C47 Cl5 1.70(2) . ?

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
N1 Ag1 N6 175.9(5) . . ?
N3 Ag2 N2 177.8(4) . . ?
N4 Ag3 N5 175.6(4) . . ?
C1 N1 N2 108.6(11) . . ?
C1 N1 Ag1 129.6(10) . . ?
N2 N1 Ag1 121.7(8) . . ?
C3 N2 N1 107.5(12) . . ?
C3 N2 Ag2 131.6(10) . . ?
N1 N2 Ag2 120.3(8) . . ?
C4 N3 N4 107.8(11) . . ?
C4 N3 Ag2 130.0(9) . . ?
N4 N3 Ag2 118.6(9) . . ?
C6 N4 N3 110.7(12) . . ?
C6 N4 Ag3 129.0(10) . . ?
N3 N4 Ag3 120.3(8) . . ?
N6 N5 C7 110.7(11) . . ?
N6 N5 Ag3 116.2(8) . . ?
C7 N5 Ag3 128.3(10) . . ?
N5 N6 C9 107.5(10) . . ?
N5 N6 Ag1 115.6(8) . . ?
C9 N6 Ag1 131.2(9) . . ?
N1 C1 C2 107.6(13) . . ?
N1 C1 C10 124.2(13) . . ?
C2 C1 C10 128.2(13) . . ?
C3 C2 C1 106.1(14) . . ?
C3 C2 Cl1 128.1(13) . . ?
C1 C2 Cl1 125.5(12) . . ?
N2 C3 C2 110.1(14) . . ?
N2 C3 C16 120.2(14) . . ?
C2 C3 C16 129.4(15) . . ?
N3 C4 C5 108.9(12) . . ?
N3 C4 C22 122.0(15) . . ?
C5 C4 C22 128.8(14) . . ?
C4 C5 C6 105.7(12) . . ?
C4 C5 Cl2 129.2(11) . . ?
C6 C5 Cl2 124.9(12) . . ?
N4 C6 C5 106.8(13) . . ?
N4 C6 C28 123.9(13) . . ?
C5 C6 C28 129.2(13) . . ?
N5 C7 C8 105.7(11) . . ?
N5 C7 C34 125.1(12) . . ?
C8 C7 C34 129.1(12) . . ?
C9 C8 C7 107.8(11) . . ?
C9 C8 Cl3 126.1(11) . . ?
C7 C8 Cl3 126.0(11) . . ?
N6 C9 C8 108.2(11) . . ?
N6 C9 C40 119.3(12) . . ?
C8 C9 C40 132.3(12) . . ?
C15 C10 C11 118.4(15) . . ?
C15 C10 C1 121.7(13) . . ?
C11 C10 C1 119.9(14) . . ?
C10 C11 C12 120.3(16) . . ?
C13 C12 C11 121.2(17) . . ?
C12 C13 C14 117.0(18) . . ?
C15 C14 C13 122.3(17) . . ?
C14 C15 C10 120.6(16) . . ?
C21 C16 C17 116.1(16) . . ?
C21 C16 C3 124.6(17) . . ?
C17 C16 C3 119.2(17) . . ?
C18 C17 C16 121(2) . . ?
C17 C18 C19 120(2) . . ?
C20 C19 C18 119(2) . . ?
C19 C20 C21 119(2) . . ?
C16 C21 C20 125(2) . . ?
C27 C22 C23 116.9(17) . . ?
C27 C22 C4 122.3(18) . . ?
C23 C22 C4 120.8(16) . . ?
C24 C23 C22 123(2) . . ?
C25 C24 C23 117(2) . . ?
C24 C25 C26 123(2) . . ?
C27 C26 C25 117(2) . . ?
C26 C27 C22 123(2) . . ?
C33 C28 C29 117.9(16) . . ?
C33 C28 C6 118.9(15) . . ?
C29 C28 C6 123.2(16) . . ?
C30 C29 C28 123.3(17) . . ?
C29 C30 C31 118.8(18) . . ?
C32 C31 C30 117(2) . . ?
C31 C32 C33 125(2) . . ?
C28 C33 C32 117.6(17) . . ?
C39 C34 C35 114.0(13) . . ?
C39 C34 C7 125.3(13) . . ?
C35 C34 C7 120.5(13) . . ?
C34 C35 C36 123.4(14) . . ?
C37 C36 C35 119.2(15) . . ?
C36 C37 C38 118.4(15) . . ?
C39 C38 C37 119.8(16) . . ?
C38 C39 C34 125.0(16) . . ?
C45 C40 C41 118.0(15) . . ?
C45 C40 C9 118.8(13) . . ?
C41 C40 C9 123.1(13) . . ?
C42 C41 C40 120.5(17) . . ?
C41 C42 C43 120(2) . . ?
C44 C43 C42 121(2) . . ?
C43 C44 C45 120.7(19) . . ?
C40 C45 C44 119.4(16) . . ?
Cl7 C46 Cl6 110(2) . . ?
Cl4 C47 Cl5 115.1(12) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.51
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 978753'
#######################################################################
#
#                 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_Ag-ClPh2pz-PhCN

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H35 Ag3 Cl3 N7'
_chemical_formula_weight         1187.83

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'
Cl Cl 0.1484 0.1585 '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   Pna21

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

_cell_length_a                   9.681(2)
_cell_length_b                   20.340(5)
_cell_length_c                   23.673(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4661.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10317
_cell_measurement_theta_min      1.7204
_cell_measurement_theta_max      27.8605

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_T_max  0.7582
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55859
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.90
_reflns_number_total             11074
_reflns_number_gt                8860
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0184P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_number_reflns         11074
_refine_ls_number_parameters     569
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.079
_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 0.63340(5) 0.39389(2) 0.50001(2) 0.04713(13) Uani 1 1 d . . .
Ag2 Ag 0.71472(5) 0.35968(2) 0.63696(2) 0.04467(12) Uani 1 1 d . . .
Ag3 Ag 0.82695(5) 0.50961(2) 0.58410(2) 0.04707(13) Uani 1 1 d . . .
Cl1 Cl 0.47429(17) 0.12029(7) 0.53924(7) 0.0517(4) Uani 1 1 d . . .
Cl2 Cl 0.88214(18) 0.51980(9) 0.83168(7) 0.0636(5) Uani 1 1 d . . .
Cl3 Cl 0.8331(2) 0.60348(9) 0.34993(8) 0.0719(6) Uani 1 1 d . . .
N1 N 0.5626(5) 0.3065(2) 0.5375(2) 0.0402(12) Uani 1 1 d . . .
N2 N 0.6393(4) 0.2862(2) 0.5835(2) 0.0366(11) Uani 1 1 d . . .
N3 N 0.7834(5) 0.4342(2) 0.6907(2) 0.0427(13) Uani 1 1 d . . .
N4 N 0.8481(5) 0.4893(2) 0.6701(2) 0.0433(13) Uani 1 1 d . . .
N5 N 0.7965(5) 0.5230(2) 0.4978(2) 0.0451(13) Uani 1 1 d . . .
N6 N 0.7221(5) 0.4796(2) 0.4656(2) 0.0447(13) Uani 1 1 d . . .
C1 C 0.3165(6) 0.3183(3) 0.4640(3) 0.0497(17) Uani 1 1 d . . .
H1 H 0.3297 0.3527 0.4894 0.060 Uiso 1 1 calc R . .
C2 C 0.2214(7) 0.3244(4) 0.4213(3) 0.063(2) Uani 1 1 d . . .
H2 H 0.1718 0.3633 0.4179 0.075 Uiso 1 1 calc R . .
C3 C 0.1982(7) 0.2755(4) 0.3841(3) 0.068(2) Uani 1 1 d . . .
H3 H 0.1334 0.2809 0.3555 0.081 Uiso 1 1 calc R . .
C4 C 0.2713(7) 0.2174(4) 0.3887(3) 0.062(2) Uani 1 1 d . . .
H4 H 0.2561 0.1835 0.3631 0.075 Uiso 1 1 calc R . .
C5 C 0.3663(7) 0.2097(3) 0.4312(3) 0.0509(18) Uani 1 1 d . . .
H5 H 0.4135 0.1701 0.4348 0.061 Uiso 1 1 calc R . .
C6 C 0.3930(6) 0.2609(3) 0.4695(3) 0.0423(16) Uani 1 1 d . . .
C7 C 0.4922(6) 0.2540(3) 0.5166(2) 0.0351(14) Uani 1 1 d . . .
C8 C 0.5275(6) 0.1997(3) 0.5493(2) 0.0333(13) Uani 1 1 d . . .
C9 C 0.6195(5) 0.2215(3) 0.5908(2) 0.0314(13) Uani 1 1 d . . .
C10 C 0.6894(6) 0.1855(3) 0.6366(3) 0.0371(13) Uani 1 1 d . . .
C11 C 0.6230(7) 0.1343(3) 0.6642(3) 0.0529(18) Uani 1 1 d . . .
H11 H 0.5327 0.1235 0.6545 0.063 Uiso 1 1 calc R . .
C12 C 0.6903(7) 0.0991(3) 0.7062(3) 0.0580(19) Uani 1 1 d . . .
H12 H 0.6443 0.0653 0.7248 0.070 Uiso 1 1 calc R . .
C13 C 0.8262(8) 0.1140(3) 0.7206(3) 0.064(2) Uani 1 1 d . . .
H13 H 0.8727 0.0894 0.7477 0.077 Uiso 1 1 calc R . .
C14 C 0.8894(7) 0.1649(3) 0.6945(3) 0.0526(18) Uani 1 1 d . . .
H14 H 0.9788 0.1764 0.7049 0.063 Uiso 1 1 calc R . .
C15 C 0.8235(6) 0.2002(3) 0.6526(2) 0.0448(16) Uani 1 1 d . . .
H15 H 0.8700 0.2344 0.6347 0.054 Uiso 1 1 calc R . .
C16 C 0.7627(8) 0.3199(3) 0.7747(3) 0.065(2) Uani 1 1 d . . .
H16 H 0.8296 0.3099 0.7478 0.078 Uiso 1 1 calc R . .
C17 C 0.7045(9) 0.2702(4) 0.8055(4) 0.084(3) Uani 1 1 d . . .
H17 H 0.7325 0.2269 0.7999 0.101 Uiso 1 1 calc R . .
C18 C 0.6046(9) 0.2844(4) 0.8448(4) 0.082(3) Uani 1 1 d . . .
H18 H 0.5652 0.2507 0.8659 0.099 Uiso 1 1 calc R . .
C19 C 0.5624(8) 0.3478(4) 0.8532(3) 0.072(2) Uani 1 1 d . . .
H19 H 0.4937 0.3572 0.8795 0.087 Uiso 1 1 calc R . .
C20 C 0.6230(7) 0.3983(4) 0.8222(3) 0.0590(19) Uani 1 1 d . . .
H20 H 0.5956 0.4416 0.8280 0.071 Uiso 1 1 calc R . .
C21 C 0.7247(7) 0.3838(3) 0.7826(3) 0.0470(16) Uani 1 1 d . . .
C22 C 0.7840(6) 0.4375(3) 0.7479(2) 0.0398(15) Uani 1 1 d . . .
C23 C 0.8483(6) 0.4962(3) 0.7629(3) 0.0434(16) Uani 1 1 d . . .
C24 C 0.8878(6) 0.5272(3) 0.7132(3) 0.0451(16) Uani 1 1 d . . .
C25 C 0.9656(7) 0.5881(3) 0.7045(3) 0.0479(17) Uani 1 1 d . . .
C26 C 0.9442(9) 0.6425(4) 0.7371(3) 0.080(3) Uani 1 1 d . . .
H26 H 0.8763 0.6412 0.7649 0.096 Uiso 1 1 calc R . .
C27 C 1.0207(11) 0.7002(4) 0.7302(4) 0.112(4) Uani 1 1 d . . .
H27 H 1.0049 0.7366 0.7531 0.134 Uiso 1 1 calc R . .
C28 C 1.1186(10) 0.7017(4) 0.6893(5) 0.102(4) Uani 1 1 d . . .
H28 H 1.1684 0.7403 0.6834 0.123 Uiso 1 1 calc R . .
C29 C 1.1465(8) 0.6473(4) 0.6559(4) 0.082(3) Uani 1 1 d . . .
H29 H 1.2166 0.6484 0.6290 0.099 Uiso 1 1 calc R . .
C30 C 1.0668(7) 0.5909(3) 0.6635(3) 0.060(2) Uani 1 1 d . . .
H30 H 1.0821 0.5545 0.6405 0.072 Uiso 1 1 calc R . .
C31 C 0.8900(7) 0.6598(3) 0.5322(3) 0.062(2) Uani 1 1 d . . .
H31 H 0.8141 0.6457 0.5530 0.074 Uiso 1 1 calc R . .
C32 C 0.9658(10) 0.7149(4) 0.5499(4) 0.080(3) Uani 1 1 d . . .
H32 H 0.9395 0.7380 0.5820 0.096 Uiso 1 1 calc R . .
C33 C 1.0789(10) 0.7345(4) 0.5193(5) 0.097(4) Uani 1 1 d . . .
H33 H 1.1294 0.7707 0.5315 0.117 Uiso 1 1 calc R . .
C34 C 1.1185(9) 0.7028(4) 0.4725(4) 0.089(3) Uani 1 1 d . . .
H34 H 1.1956 0.7167 0.4524 0.107 Uiso 1 1 calc R . .
C35 C 1.0422(7) 0.6488(4) 0.4544(3) 0.064(2) Uani 1 1 d . . .
H35 H 1.0686 0.6270 0.4216 0.077 Uiso 1 1 calc R . .
C36 C 0.9284(7) 0.6268(3) 0.4841(3) 0.0469(17) Uani 1 1 d . . .
C37 C 0.8465(6) 0.5697(3) 0.4629(3) 0.0443(16) Uani 1 1 d . . .
C38 C 0.8049(6) 0.5556(3) 0.4086(3) 0.0442(16) Uani 1 1 d . . .
C39 C 0.7254(6) 0.4989(3) 0.4113(3) 0.0439(16) Uani 1 1 d . . .
C40 C 0.6548(6) 0.4621(3) 0.3662(2) 0.0363(14) Uani 1 1 d . . .
C41 C 0.7165(7) 0.4551(4) 0.3145(3) 0.059(2) Uani 1 1 d . . .
H41 H 0.8040 0.4728 0.3088 0.071 Uiso 1 1 calc R . .
C42 C 0.6526(9) 0.4226(4) 0.2705(3) 0.082(3) Uani 1 1 d . . .
H42 H 0.6956 0.4193 0.2355 0.099 Uiso 1 1 calc R . .
C43 C 0.5235(8) 0.3948(4) 0.2792(3) 0.073(2) Uani 1 1 d . . .
H43 H 0.4799 0.3716 0.2504 0.088 Uiso 1 1 calc R . .
C44 C 0.4612(7) 0.4020(3) 0.3305(3) 0.059(2) Uani 1 1 d . . .
H44 H 0.3737 0.3843 0.3364 0.071 Uiso 1 1 calc R . .
C45 C 0.5264(6) 0.4351(3) 0.3736(3) 0.0508(17) Uani 1 1 d . . .
H45 H 0.4825 0.4393 0.4084 0.061 Uiso 1 1 calc R . .
C46 C 0.5551(9) 0.6059(4) 0.6143(4) 0.090(3) Uani 1 1 d DU . .
C47 C 0.4678(6) 0.5654(3) 0.5771(3) 0.090(3) Uani 1 1 d GDU . .
C48 C 0.4135(7) 0.5073(3) 0.5987(2) 0.111(3) Uani 1 1 d GU . .
H48 H 0.4394 0.4929 0.6344 0.134 Uiso 1 1 calc R . .
C49 C 0.3207(7) 0.4708(2) 0.5668(3) 0.134(4) Uani 1 1 d GU . .
H49 H 0.2843 0.4319 0.5812 0.161 Uiso 1 1 calc R . .
C50 C 0.2821(6) 0.4923(3) 0.5133(3) 0.117(4) Uani 1 1 d GU . .
H50 H 0.2199 0.4679 0.4920 0.140 Uiso 1 1 calc R . .
C51 C 0.3363(7) 0.5504(4) 0.4918(2) 0.129(4) Uani 1 1 d GU . .
H51 H 0.3105 0.5648 0.4560 0.154 Uiso 1 1 calc R . .
C52 C 0.4292(7) 0.5870(3) 0.5237(3) 0.115(4) Uani 1 1 d GU . .
H52 H 0.4655 0.6258 0.5093 0.138 Uiso 1 1 calc R . .
N7 N 0.6270(9) 0.6364(4) 0.6414(4) 0.130(3) Uiso 1 1 d . . .


_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 N1 2.101(5) . ?
Ag1 N6 2.106(5) . ?
Ag2 N3 2.088(5) . ?
Ag2 N2 2.090(5) . ?
Ag3 N5 2.082(5) . ?
Ag3 N4 2.087(5) . ?
Cl1 C8 1.713(6) . ?
Cl2 C23 1.728(6) . ?
Cl3 C38 1.718(6) . ?
N1 C7 1.360(7) . ?
N1 N2 1.383(6) . ?
N2 C9 1.342(6) . ?
N3 C22 1.356(7) . ?
N3 N4 1.374(6) . ?
N4 C24 1.336(7) . ?
N5 C37 1.349(7) . ?
N5 N6 1.371(6) . ?
N6 C39 1.344(7) . ?
C1 C2 1.374(8) . ?
C1 C6 1.389(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.346(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.478(8) . ?
C7 C8 1.391(7) . ?
C8 C9 1.399(7) . ?
C9 C10 1.471(8) . ?
C10 C15 1.385(7) . ?
C10 C11 1.388(7) . ?
C11 C12 1.387(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.364(9) . ?
C16 C17 1.369(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.482(8) . ?
C22 C23 1.393(8) . ?
C23 C24 1.389(8) . ?
C24 C25 1.464(8) . ?
C25 C26 1.365(9) . ?
C25 C30 1.381(9) . ?
C26 C27 1.397(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.356(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.374(9) . ?
C31 C32 1.404(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.371(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.337(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.492(8) . ?
C37 C38 1.378(8) . ?
C38 C39 1.388(8) . ?
C39 C40 1.473(8) . ?
C40 C41 1.368(8) . ?
C40 C45 1.370(8) . ?
C41 C42 1.380(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.387(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.364(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N7 1.132(10) . ?
C46 C47 1.471(7) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?

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
N1 Ag1 N6 174.80(19) . . ?
N3 Ag2 N2 178.13(19) . . ?
N5 Ag3 N4 175.43(19) . . ?
C7 N1 N2 108.7(5) . . ?
C7 N1 Ag1 132.4(4) . . ?
N2 N1 Ag1 114.2(3) . . ?
C9 N2 N1 108.6(5) . . ?
C9 N2 Ag2 132.3(4) . . ?
N1 N2 Ag2 116.8(3) . . ?
C22 N3 N4 108.2(5) . . ?
C22 N3 Ag2 130.2(4) . . ?
N4 N3 Ag2 121.4(4) . . ?
C24 N4 N3 109.3(5) . . ?
C24 N4 Ag3 131.3(4) . . ?
N3 N4 Ag3 117.6(4) . . ?
C37 N5 N6 107.6(5) . . ?
C37 N5 Ag3 130.0(4) . . ?
N6 N5 Ag3 122.4(4) . . ?
C39 N6 N5 109.3(5) . . ?
C39 N6 Ag1 128.4(4) . . ?
N5 N6 Ag1 122.2(4) . . ?
C2 C1 C6 120.1(7) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 121.8(8) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 119.6(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.7(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 117.8(6) . . ?
C1 C6 C7 119.7(6) . . ?
C5 C6 C7 122.4(6) . . ?
N1 C7 C8 107.3(5) . . ?
N1 C7 C6 121.7(5) . . ?
C8 C7 C6 130.9(5) . . ?
C7 C8 C9 107.3(5) . . ?
C7 C8 Cl1 126.7(5) . . ?
C9 C8 Cl1 126.0(5) . . ?
N2 C9 C8 108.1(5) . . ?
N2 C9 C10 121.2(5) . . ?
C8 C9 C10 130.8(5) . . ?
C15 C10 C11 117.9(6) . . ?
C15 C10 C9 121.7(5) . . ?
C11 C10 C9 120.4(5) . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 118.8(6) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 121.2(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 121.2(6) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C21 C16 C17 121.3(7) . . ?
C21 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.7(8) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.6(8) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.6(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 119.8(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 119.0(6) . . ?
C16 C21 C22 121.5(6) . . ?
C20 C21 C22 119.4(6) . . ?
N3 C22 C23 107.4(5) . . ?
N3 C22 C21 121.0(6) . . ?
C23 C22 C21 131.6(6) . . ?
C24 C23 C22 107.2(5) . . ?
C24 C23 Cl2 128.3(5) . . ?
C22 C23 Cl2 124.3(5) . . ?
N4 C24 C23 107.9(5) . . ?
N4 C24 C25 121.9(6) . . ?
C23 C24 C25 130.1(6) . . ?
C26 C25 C30 118.1(7) . . ?
C26 C25 C24 121.9(7) . . ?
C30 C25 C24 119.9(6) . . ?
C25 C26 C27 122.3(8) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C28 C27 C26 118.3(9) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 121.6(9) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 118.4(8) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C25 C30 C29 121.2(7) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C36 C31 C32 119.8(8) . . ?
C36 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 119.5(8) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C32 121.8(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.9(9) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 121.5(8) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C31 C36 C35 118.6(7) . . ?
C31 C36 C37 121.0(6) . . ?
C35 C36 C37 120.3(6) . . ?
N5 C37 C38 108.7(6) . . ?
N5 C37 C36 122.2(6) . . ?
C38 C37 C36 129.1(6) . . ?
C37 C38 C39 107.0(6) . . ?
C37 C38 Cl3 126.1(5) . . ?
C39 C38 Cl3 126.7(5) . . ?
N6 C39 C38 107.5(6) . . ?
N6 C39 C40 122.3(6) . . ?
C38 C39 C40 130.2(6) . . ?
C41 C40 C45 118.1(6) . . ?
C41 C40 C39 119.9(6) . . ?
C45 C40 C39 122.0(6) . . ?
C40 C41 C42 121.9(7) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C43 119.2(7) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 119.1(7) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.7(7) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 121.0(6) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
N7 C46 C47 177.0(10) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C46 118.3(6) . . ?
C52 C47 C46 121.5(6) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Ag1 N1 C7 -129(2) . . . . ?
N6 Ag1 N1 N2 24(2) . . . . ?
C7 N1 N2 C9 1.1(6) . . . . ?
Ag1 N1 N2 C9 -157.8(3) . . . . ?
C7 N1 N2 Ag2 -163.9(3) . . . . ?
Ag1 N1 N2 Ag2 37.2(4) . . . . ?
N3 Ag2 N2 C9 -105(6) . . . . ?
N3 Ag2 N2 N1 56(6) . . . . ?
N2 Ag2 N3 C22 81(6) . . . . ?
N2 Ag2 N3 N4 -104(6) . . . . ?
C22 N3 N4 C24 -0.6(7) . . . . ?
Ag2 N3 N4 C24 -176.7(4) . . . . ?
C22 N3 N4 Ag3 -166.9(4) . . . . ?
Ag2 N3 N4 Ag3 16.9(6) . . . . ?
N5 Ag3 N4 C24 -164(2) . . . . ?
N5 Ag3 N4 N3 -1(3) . . . . ?
N4 Ag3 N5 C37 -177(2) . . . . ?
N4 Ag3 N5 N6 -1(3) . . . . ?
C37 N5 N6 C39 -0.1(7) . . . . ?
Ag3 N5 N6 C39 -177.0(4) . . . . ?
C37 N5 N6 Ag1 176.0(4) . . . . ?
Ag3 N5 N6 Ag1 -0.9(6) . . . . ?
N1 Ag1 N6 C39 124(2) . . . . ?
N1 Ag1 N6 N5 -51(2) . . . . ?
C6 C1 C2 C3 0.7(10) . . . . ?
C1 C2 C3 C4 0.1(11) . . . . ?
C2 C3 C4 C5 0.3(11) . . . . ?
C3 C4 C5 C6 -1.6(10) . . . . ?
C2 C1 C6 C5 -2.0(9) . . . . ?
C2 C1 C6 C7 -178.3(6) . . . . ?
C4 C5 C6 C1 2.4(9) . . . . ?
C4 C5 C6 C7 178.6(6) . . . . ?
N2 N1 C7 C8 -1.2(6) . . . . ?
Ag1 N1 C7 C8 152.5(4) . . . . ?
N2 N1 C7 C6 175.7(5) . . . . ?
Ag1 N1 C7 C6 -30.6(8) . . . . ?
C1 C6 C7 N1 -32.9(8) . . . . ?
C5 C6 C7 N1 150.9(6) . . . . ?
C1 C6 C7 C8 143.1(6) . . . . ?
C5 C6 C7 C8 -33.0(9) . . . . ?
N1 C7 C8 C9 0.8(6) . . . . ?
C6 C7 C8 C9 -175.7(5) . . . . ?
N1 C7 C8 Cl1 -176.8(4) . . . . ?
C6 C7 C8 Cl1 6.7(9) . . . . ?
N1 N2 C9 C8 -0.6(6) . . . . ?
Ag2 N2 C9 C8 161.2(4) . . . . ?
N1 N2 C9 C10 179.3(5) . . . . ?
Ag2 N2 C9 C10 -18.9(8) . . . . ?
C7 C8 C9 N2 -0.1(6) . . . . ?
Cl1 C8 C9 N2 177.5(4) . . . . ?
C7 C8 C9 C10 180.0(5) . . . . ?
Cl1 C8 C9 C10 -2.4(9) . . . . ?
N2 C9 C10 C15 -36.9(8) . . . . ?
C8 C9 C10 C15 143.0(6) . . . . ?
N2 C9 C10 C11 144.6(6) . . . . ?
C8 C9 C10 C11 -35.5(9) . . . . ?
C15 C10 C11 C12 -0.4(10) . . . . ?
C9 C10 C11 C12 178.1(6) . . . . ?
C10 C11 C12 C13 -1.0(10) . . . . ?
C11 C12 C13 C14 2.5(11) . . . . ?
C12 C13 C14 C15 -2.6(11) . . . . ?
C13 C14 C15 C10 1.3(10) . . . . ?
C11 C10 C15 C14 0.3(9) . . . . ?
C9 C10 C15 C14 -178.2(6) . . . . ?
C21 C16 C17 C18 0.8(13) . . . . ?
C16 C17 C18 C19 0.2(14) . . . . ?
C17 C18 C19 C20 -0.9(13) . . . . ?
C18 C19 C20 C21 0.7(11) . . . . ?
C17 C16 C21 C20 -1.0(11) . . . . ?
C17 C16 C21 C22 -177.9(7) . . . . ?
C19 C20 C21 C16 0.3(10) . . . . ?
C19 C20 C21 C22 177.2(6) . . . . ?
N4 N3 C22 C23 0.9(7) . . . . ?
Ag2 N3 C22 C23 176.6(4) . . . . ?
N4 N3 C22 C21 -178.3(5) . . . . ?
Ag2 N3 C22 C21 -2.6(9) . . . . ?
C16 C21 C22 N3 51.9(9) . . . . ?
C20 C21 C22 N3 -125.0(7) . . . . ?
C16 C21 C22 C23 -127.1(8) . . . . ?
C20 C21 C22 C23 56.1(10) . . . . ?
N3 C22 C23 C24 -0.9(7) . . . . ?
C21 C22 C23 C24 178.2(6) . . . . ?
N3 C22 C23 Cl2 -176.1(4) . . . . ?
C21 C22 C23 Cl2 3.0(10) . . . . ?
N3 N4 C24 C23 0.0(7) . . . . ?
Ag3 N4 C24 C23 163.9(4) . . . . ?
N3 N4 C24 C25 177.0(5) . . . . ?
Ag3 N4 C24 C25 -19.1(9) . . . . ?
C22 C23 C24 N4 0.6(7) . . . . ?
Cl2 C23 C24 N4 175.5(5) . . . . ?
C22 C23 C24 C25 -176.1(6) . . . . ?
Cl2 C23 C24 C25 -1.2(11) . . . . ?
N4 C24 C25 C26 143.1(7) . . . . ?
C23 C24 C25 C26 -40.6(11) . . . . ?
N4 C24 C25 C30 -38.8(10) . . . . ?
C23 C24 C25 C30 137.5(7) . . . . ?
C30 C25 C26 C27 0.0(12) . . . . ?
C24 C25 C26 C27 178.1(8) . . . . ?
C25 C26 C27 C28 0.5(15) . . . . ?
C26 C27 C28 C29 -2.0(16) . . . . ?
C27 C28 C29 C30 2.8(14) . . . . ?
C26 C25 C30 C29 0.9(11) . . . . ?
C24 C25 C30 C29 -177.3(6) . . . . ?
C28 C29 C30 C25 -2.2(11) . . . . ?
C36 C31 C32 C33 -1.2(11) . . . . ?
C31 C32 C33 C34 0.8(14) . . . . ?
C32 C33 C34 C35 0.2(14) . . . . ?
C33 C34 C35 C36 -0.9(13) . . . . ?
C32 C31 C36 C35 0.5(10) . . . . ?
C32 C31 C36 C37 -177.4(6) . . . . ?
C34 C35 C36 C31 0.5(11) . . . . ?
C34 C35 C36 C37 178.5(7) . . . . ?
N6 N5 C37 C38 -0.5(7) . . . . ?
Ag3 N5 C37 C38 176.0(4) . . . . ?
N6 N5 C37 C36 177.6(5) . . . . ?
Ag3 N5 C37 C36 -5.8(9) . . . . ?
C31 C36 C37 N5 -42.5(9) . . . . ?
C35 C36 C37 N5 139.7(6) . . . . ?
C31 C36 C37 C38 135.3(7) . . . . ?
C35 C36 C37 C38 -42.6(10) . . . . ?
N5 C37 C38 C39 0.9(7) . . . . ?
C36 C37 C38 C39 -177.0(6) . . . . ?
N5 C37 C38 Cl3 175.4(4) . . . . ?
C36 C37 C38 Cl3 -2.5(10) . . . . ?
N5 N6 C39 C38 0.6(7) . . . . ?
Ag1 N6 C39 C38 -175.1(4) . . . . ?
N5 N6 C39 C40 179.9(5) . . . . ?
Ag1 N6 C39 C40 4.2(9) . . . . ?
C37 C38 C39 N6 -1.0(7) . . . . ?
Cl3 C38 C39 N6 -175.4(5) . . . . ?
C37 C38 C39 C40 179.8(6) . . . . ?
Cl3 C38 C39 C40 5.4(10) . . . . ?
N6 C39 C40 C41 -140.9(6) . . . . ?
C38 C39 C40 C41 38.3(10) . . . . ?
N6 C39 C40 C45 40.4(9) . . . . ?
C38 C39 C40 C45 -140.4(7) . . . . ?
C45 C40 C41 C42 0.5(11) . . . . ?
C39 C40 C41 C42 -178.2(7) . . . . ?
C40 C41 C42 C43 -1.5(12) . . . . ?
C41 C42 C43 C44 1.9(13) . . . . ?
C42 C43 C44 C45 -1.4(12) . . . . ?
C41 C40 C45 C44 0.0(10) . . . . ?
C39 C40 C45 C44 178.8(6) . . . . ?
C43 C44 C45 C40 0.4(11) . . . . ?
N7 C46 C47 C48 113(21) . . . . ?
N7 C46 C47 C52 -73(21) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C46 C47 C48 C49 174.2(6) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C46 C47 C52 C51 -174.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 978754'
#######################################################################
#
#                 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_Ag-IPh2pz

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H30 Ag3 I3 N6'
_chemical_formula_weight         1359.06

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'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.337(3)
_cell_length_b                   29.013(6)
_cell_length_c                   10.568(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.72(3)
_cell_angle_gamma                90.00
_cell_volume                     4318.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11691
_cell_measurement_theta_min      1.6069
_cell_measurement_theta_max      27.8804

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_absorpt_coefficient_mu    3.531
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3872
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Saturn724 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34103
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         28.01
_reflns_number_total             10303
_reflns_number_gt                7915
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0507P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10303
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_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 0.61228(4) 0.367299(18) 1.03857(5) 0.04776(15) Uani 1 1 d . . .
Ag2 Ag 0.45749(4) 0.441692(19) 0.82208(6) 0.04849(16) Uani 1 1 d . . .
Ag3 Ag 0.38707(4) 0.333194(18) 0.90759(5) 0.04426(15) Uani 1 1 d . . .
N1 N 0.6611(4) 0.4258(2) 0.9575(6) 0.0499(15) Uani 1 1 d . . .
N2 N 0.5995(4) 0.45674(19) 0.8896(6) 0.0471(14) Uani 1 1 d . . .
N3 N 0.3174(4) 0.42085(19) 0.7633(5) 0.0422(13) Uani 1 1 d . . .
N4 N 0.2890(4) 0.37998(19) 0.8090(5) 0.0397(12) Uani 1 1 d . . .
N5 N 0.4810(4) 0.28812(18) 1.0215(5) 0.0372(12) Uani 1 1 d . . .
N6 N 0.5606(4) 0.30525(18) 1.0995(5) 0.0396(13) Uani 1 1 d . . .
C1 C 0.7480(5) 0.4443(3) 0.9804(7) 0.0450(16) Uani 1 1 d . . .
C2 C 0.7422(5) 0.4883(3) 0.9293(7) 0.0494(18) Uani 1 1 d . . .
C3 C 0.6478(5) 0.4948(2) 0.8694(7) 0.0465(17) Uani 1 1 d . . .
C4 C 0.2408(5) 0.4417(2) 0.6930(7) 0.0442(16) Uani 1 1 d . . .
C5 C 0.1635(4) 0.4139(2) 0.6914(6) 0.0424(16) Uani 1 1 d . . .
C6 C 0.1961(4) 0.3754(2) 0.7668(6) 0.0404(15) Uani 1 1 d . . .
C7 C 0.4710(4) 0.2437(2) 1.0533(6) 0.0367(14) Uani 1 1 d . . .
C8 C 0.5454(5) 0.2326(2) 1.1535(6) 0.0356(14) Uani 1 1 d . . .
C9 C 0.6002(4) 0.2722(2) 1.1813(6) 0.0343(13) Uani 1 1 d . . .
C10 C 0.2491(5) 0.4866(2) 0.6299(7) 0.0470(17) Uani 1 1 d . . .
C11 C 0.1456(4) 0.3347(2) 0.8014(6) 0.0421(16) Uani 1 1 d . . .
C12 C 0.0802(5) 0.3105(3) 0.7093(7) 0.0527(19) Uani 1 1 d . . .
H12 H 0.0655 0.3212 0.6249 0.063 Uiso 1 1 calc R . .
C13 C 0.3922(5) 0.2169(2) 0.9792(6) 0.0410(15) Uani 1 1 d . . .
C14 C 0.6842(4) 0.2821(2) 1.2819(6) 0.0346(13) Uani 1 1 d . . .
C15 C 0.7580(5) 0.3075(2) 1.2547(7) 0.0457(17) Uani 1 1 d . . .
H15 H 0.7588 0.3158 1.1699 0.055 Uiso 1 1 calc R . .
C16 C 0.6039(5) 0.5336(2) 0.7904(7) 0.0485(17) Uani 1 1 d . . .
C17 C 0.6859(5) 0.2700(3) 1.4083(6) 0.0462(17) Uani 1 1 d . . .
H17 H 0.6361 0.2528 1.4294 0.055 Uiso 1 1 calc R . .
C18 C 0.7613(6) 0.2831(3) 1.5050(7) 0.061(2) Uani 1 1 d . . .
H18 H 0.7624 0.2739 1.5897 0.073 Uiso 1 1 calc R . .
C19 C 0.8330(5) 0.3091(3) 1.4760(8) 0.058(2) Uani 1 1 d . . .
H19 H 0.8823 0.3186 1.5407 0.069 Uiso 1 1 calc R . .
C20 C 0.3669(5) 0.2223(3) 0.8449(7) 0.0517(18) Uani 1 1 d . . .
H20 H 0.4010 0.2427 0.8031 0.062 Uiso 1 1 calc R . .
C21 C 0.3409(5) 0.1862(3) 1.0381(7) 0.0531(19) Uani 1 1 d . . .
H21 H 0.3552 0.1824 1.1270 0.064 Uiso 1 1 calc R . .
C22 C 0.1663(5) 0.3176(3) 0.9279(7) 0.0545(19) Uani 1 1 d . . .
H22 H 0.2082 0.3334 0.9908 0.065 Uiso 1 1 calc R . .
C23 C 0.0381(6) 0.2710(3) 0.7441(8) 0.062(2) Uani 1 1 d . . .
H23 H -0.0052 0.2551 0.6831 0.074 Uiso 1 1 calc R . .
C24 C 0.8307(5) 0.4164(3) 1.0380(7) 0.0531(19) Uani 1 1 d . . .
C25 C 0.8321(5) 0.3211(3) 1.3516(8) 0.063(2) Uani 1 1 d . . .
H25 H 0.8816 0.3385 1.3311 0.075 Uiso 1 1 calc R . .
C26 C 0.1247(6) 0.2772(3) 0.9590(8) 0.069(2) Uani 1 1 d . . .
H26 H 0.1405 0.2651 1.0416 0.083 Uiso 1 1 calc R . .
C27 C 0.0595(6) 0.2552(3) 0.8667(9) 0.069(2) Uani 1 1 d . . .
H27 H 0.0294 0.2288 0.8891 0.083 Uiso 1 1 calc R . .
C28 C 0.2162(6) 0.4920(3) 0.4989(8) 0.062(2) Uani 1 1 d . . .
H28 H 0.1885 0.4672 0.4502 0.075 Uiso 1 1 calc R . .
C29 C 0.5972(7) 0.5767(3) 0.8408(8) 0.066(2) Uani 1 1 d . . .
H29 H 0.6196 0.5815 0.9282 0.079 Uiso 1 1 calc R . .
C30 C 0.8958(5) 0.4306(3) 1.1452(8) 0.069(3) Uani 1 1 d . . .
H30 H 0.8869 0.4583 1.1857 0.083 Uiso 1 1 calc R . .
C31 C 0.9744(6) 0.4032(4) 1.1919(10) 0.079(3) Uani 1 1 d . . .
H31 H 1.0181 0.4130 1.2632 0.095 Uiso 1 1 calc R . .
C32 C 0.8444(6) 0.3746(3) 0.9813(10) 0.078(3) Uani 1 1 d . . .
H32 H 0.8004 0.3644 0.9108 0.094 Uiso 1 1 calc R . .
C33 C 0.9885(7) 0.3622(5) 1.1347(12) 0.094(4) Uani 1 1 d . . .
H33 H 1.0414 0.3443 1.1672 0.113 Uiso 1 1 calc R . .
C34 C 0.9245(7) 0.3474(4) 1.0292(14) 0.104(4) Uani 1 1 d . . .
H34 H 0.9340 0.3196 0.9897 0.125 Uiso 1 1 calc R . .
C35 C 0.5582(8) 0.6131(3) 0.7655(10) 0.083(3) Uani 1 1 d . . .
H35 H 0.5538 0.6420 0.8022 0.099 Uiso 1 1 calc R . .
C36 C 0.5259(7) 0.6068(4) 0.6370(11) 0.084(3) Uani 1 1 d . . .
H36 H 0.4980 0.6310 0.5861 0.100 Uiso 1 1 calc R . .
C37 C 0.5344(9) 0.5652(4) 0.5843(10) 0.102(4) Uani 1 1 d . . .
H37 H 0.5153 0.5611 0.4960 0.122 Uiso 1 1 calc R . .
C38 C 0.5715(8) 0.5287(3) 0.6606(9) 0.086(3) Uani 1 1 d . . .
H38 H 0.5746 0.4999 0.6231 0.103 Uiso 1 1 calc R . .
C39 C 0.2625(8) 0.5705(3) 0.5109(13) 0.091(4) Uani 1 1 d . . .
H39 H 0.2662 0.5989 0.4714 0.110 Uiso 1 1 calc R . .
C40 C 0.2909(7) 0.5236(3) 0.7000(9) 0.067(2) Uani 1 1 d . . .
H40 H 0.3155 0.5200 0.7872 0.080 Uiso 1 1 calc R . .
C41 C 0.2968(8) 0.5657(3) 0.6429(12) 0.086(3) Uani 1 1 d . . .
H41 H 0.3232 0.5908 0.6915 0.103 Uiso 1 1 calc R . .
C42 C 0.2241(7) 0.5340(3) 0.4401(10) 0.074(3) Uani 1 1 d . . .
H42 H 0.2029 0.5372 0.3519 0.089 Uiso 1 1 calc R . .
C43 C 0.2675(6) 0.1608(3) 0.9654(10) 0.074(3) Uani 1 1 d . . .
H43 H 0.2341 0.1396 1.0058 0.089 Uiso 1 1 calc R . .
C44 C 0.2441(7) 0.1669(4) 0.8339(11) 0.084(3) Uani 1 1 d . . .
H44 H 0.1952 0.1498 0.7855 0.101 Uiso 1 1 calc R . .
C45 C 0.2935(7) 0.1983(3) 0.7749(8) 0.074(3) Uani 1 1 d . . .
H45 H 0.2767 0.2032 0.6866 0.088 Uiso 1 1 calc R . .
I1 I 0.85300(4) 0.53386(2) 0.92753(7) 0.0788(2) Uani 1 1 d . . .
I2 I 0.57924(4) 0.166485(16) 1.22643(5) 0.04954(14) Uani 1 1 d . . .
I3 I 0.02361(4) 0.43084(2) 0.61471(7) 0.0722(2) Uani 1 1 d . . .


_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 N1 2.081(6) . ?
Ag1 N6 2.093(5) . ?
Ag2 N2 2.074(5) . ?
Ag2 N3 2.079(5) . ?
Ag3 N4 2.088(5) . ?
Ag3 N5 2.090(5) . ?
N1 C1 1.336(8) . ?
N1 N2 1.365(7) . ?
N2 C3 1.342(9) . ?
N3 C4 1.349(8) . ?
N3 N4 1.371(7) . ?
N4 C6 1.330(8) . ?
N5 C7 1.346(8) . ?
N5 N6 1.370(7) . ?
N6 C9 1.344(8) . ?
C1 C2 1.384(10) . ?
C1 C24 1.470(10) . ?
C2 C3 1.395(9) . ?
C2 I1 2.069(7) . ?
C3 C16 1.472(10) . ?
C4 C5 1.368(9) . ?
C4 C10 1.478(10) . ?
C5 C6 1.401(9) . ?
C5 I3 2.078(6) . ?
C6 C11 1.466(9) . ?
C7 C8 1.394(8) . ?
C7 C13 1.471(9) . ?
C8 C9 1.392(9) . ?
C8 I2 2.091(6) . ?
C9 C14 1.479(8) . ?
C10 C40 1.377(11) . ?
C10 C28 1.386(10) . ?
C11 C22 1.405(9) . ?
C11 C12 1.407(9) . ?
C12 C23 1.377(10) . ?
C13 C21 1.374(10) . ?
C13 C20 1.408(9) . ?
C14 C15 1.362(9) . ?
C14 C17 1.377(9) . ?
C15 C25 1.389(10) . ?
C16 C29 1.369(10) . ?
C16 C38 1.371(11) . ?
C17 C18 1.396(9) . ?
C18 C19 1.355(11) . ?
C19 C25 1.357(11) . ?
C20 C45 1.359(11) . ?
C21 C43 1.393(11) . ?
C22 C26 1.381(11) . ?
C23 C27 1.355(11) . ?
C24 C32 1.383(12) . ?
C24 C30 1.389(11) . ?
C26 C27 1.377(12) . ?
C28 C42 1.382(11) . ?
C29 C35 1.377(12) . ?
C30 C31 1.391(12) . ?
C31 C33 1.368(15) . ?
C32 C34 1.408(13) . ?
C33 C34 1.374(16) . ?
C35 C36 1.363(13) . ?
C36 C37 1.343(14) . ?
C37 C38 1.376(13) . ?
C39 C42 1.352(14) . ?
C39 C41 1.397(15) . ?
C40 C41 1.372(12) . ?
C43 C44 1.378(13) . ?
C44 C45 1.374(14) . ?

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
N1 Ag1 N6 173.6(2) . . ?
N2 Ag2 N3 174.7(2) . . ?
N4 Ag3 N5 174.8(2) . . ?
C1 N1 N2 108.8(5) . . ?
C1 N1 Ag1 128.8(5) . . ?
N2 N1 Ag1 121.2(4) . . ?
C3 N2 N1 108.8(5) . . ?
C3 N2 Ag2 128.4(5) . . ?
N1 N2 Ag2 122.7(4) . . ?
C4 N3 N4 108.5(5) . . ?
C4 N3 Ag2 132.5(5) . . ?
N4 N3 Ag2 118.7(4) . . ?
C6 N4 N3 108.3(5) . . ?
C6 N4 Ag3 129.9(5) . . ?
N3 N4 Ag3 121.4(4) . . ?
C7 N5 N6 108.2(5) . . ?
C7 N5 Ag3 130.9(4) . . ?
N6 N5 Ag3 119.6(4) . . ?
C9 N6 N5 109.5(5) . . ?
C9 N6 Ag1 132.8(4) . . ?
N5 N6 Ag1 115.5(4) . . ?
N1 C1 C2 108.2(6) . . ?
N1 C1 C24 120.5(6) . . ?
C2 C1 C24 130.9(6) . . ?
C1 C2 C3 106.5(6) . . ?
C1 C2 I1 127.0(5) . . ?
C3 C2 I1 126.3(6) . . ?
N2 C3 C2 107.6(6) . . ?
N2 C3 C16 122.8(6) . . ?
C2 C3 C16 129.5(7) . . ?
N3 C4 C5 108.4(6) . . ?
N3 C4 C10 121.2(6) . . ?
C5 C4 C10 130.3(6) . . ?
C4 C5 C6 106.3(5) . . ?
C4 C5 I3 125.9(5) . . ?
C6 C5 I3 127.3(5) . . ?
N4 C6 C5 108.5(6) . . ?
N4 C6 C11 120.5(6) . . ?
C5 C6 C11 131.1(6) . . ?
N5 C7 C8 107.9(5) . . ?
N5 C7 C13 118.8(5) . . ?
C8 C7 C13 133.2(6) . . ?
C9 C8 C7 107.0(5) . . ?
C9 C8 I2 126.6(4) . . ?
C7 C8 I2 125.7(5) . . ?
N6 C9 C8 107.3(5) . . ?
N6 C9 C14 120.9(6) . . ?
C8 C9 C14 131.6(6) . . ?
C40 C10 C28 118.8(8) . . ?
C40 C10 C4 120.5(7) . . ?
C28 C10 C4 120.7(7) . . ?
C22 C11 C12 118.6(7) . . ?
C22 C11 C6 119.7(6) . . ?
C12 C11 C6 121.7(6) . . ?
C23 C12 C11 119.9(7) . . ?
C21 C13 C20 118.0(6) . . ?
C21 C13 C7 121.6(6) . . ?
C20 C13 C7 120.4(6) . . ?
C15 C14 C17 118.0(6) . . ?
C15 C14 C9 120.9(6) . . ?
C17 C14 C9 120.8(6) . . ?
C14 C15 C25 121.0(7) . . ?
C29 C16 C38 116.7(7) . . ?
C29 C16 C3 122.1(7) . . ?
C38 C16 C3 121.2(7) . . ?
C14 C17 C18 120.8(7) . . ?
C19 C18 C17 120.1(7) . . ?
C18 C19 C25 119.5(7) . . ?
C45 C20 C13 121.4(8) . . ?
C13 C21 C43 120.4(7) . . ?
C26 C22 C11 120.1(7) . . ?
C27 C23 C12 120.4(8) . . ?
C32 C24 C30 118.9(8) . . ?
C32 C24 C1 118.1(7) . . ?
C30 C24 C1 122.9(8) . . ?
C19 C25 C15 120.6(7) . . ?
C27 C26 C22 119.5(8) . . ?
C23 C27 C26 121.5(8) . . ?
C42 C28 C10 120.6(9) . . ?
C16 C29 C35 121.7(8) . . ?
C24 C30 C31 119.9(10) . . ?
C33 C31 C30 121.1(10) . . ?
C24 C32 C34 120.6(10) . . ?
C31 C33 C34 119.9(10) . . ?
C33 C34 C32 119.6(12) . . ?
C36 C35 C29 119.9(9) . . ?
C37 C36 C35 119.6(9) . . ?
C36 C37 C38 120.2(10) . . ?
C16 C38 C37 121.9(9) . . ?
C42 C39 C41 120.5(9) . . ?
C41 C40 C10 121.0(9) . . ?
C40 C41 C39 119.2(10) . . ?
C39 C42 C28 120.0(9) . . ?
C44 C43 C21 120.3(9) . . ?
C45 C44 C43 119.6(8) . . ?
C20 C45 C44 120.3(8) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.188
_database_code_depnum_ccdc_archive 'CCDC 978755'
#######################################################################
#
#                 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_Ag-MePh2pz

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97 H79 Ag6 Cl3 N12'
_chemical_formula_weight         2166.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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                   14.6187(3)
_cell_length_b                   16.8833(5)
_cell_length_c                   18.7304(5)
_cell_angle_alpha                109.403(3)
_cell_angle_beta                 97.433(2)
_cell_angle_gamma                92.184(2)
_cell_volume                     4307.41(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    15763
_cell_measurement_theta_min      3.6630
_cell_measurement_theta_max      72.3090

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2156
_exptl_absorpt_coefficient_mu    12.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31081
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         67.07
_reflns_number_total             15380
_reflns_number_gt                13270
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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)+(0.0478P)²+2.6187P] 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         15380
_refine_ls_number_parameters     1069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.115596(19) 0.755651(18) 0.380206(18) 0.03989(8) Uani 1 1 d . . .
Ag2 Ag -0.10299(2) 0.665910(17) 0.31952(2) 0.04362(8) Uani 1 1 d . . .
Ag3 Ag 0.058124(19) 0.542009(19) 0.363292(19) 0.04373(8) Uani 1 1 d . . .
N4 N -0.0810(2) 0.5022(2) 0.3487(2) 0.0410(8) Uani 1 1 d . . .
N5 N 0.1940(2) 0.5980(2) 0.3960(2) 0.0379(7) Uani 1 1 d . . .
N6 N 0.2113(2) 0.6832(2) 0.41680(19) 0.0380(7) Uani 1 1 d . . .
N1 N 0.0134(2) 0.8256(2) 0.3483(2) 0.0375(7) Uani 1 1 d . . .
N2 N -0.0697(2) 0.78224(19) 0.3109(2) 0.0375(7) Uani 1 1 d . . .
Ag4 Ag 1.01967(2) 0.798333(17) 0.142892(19) 0.04427(8) Uani 1 1 d . . .
Ag5 Ag 0.80296(2) 0.730549(18) 0.03626(2) 0.04841(9) Uani 1 1 d . . .
Ag6 Ag 0.91238(2) 0.590633(19) 0.09902(2) 0.04630(9) Uani 1 1 d . . .
N9 N 0.7443(2) 0.6067(2) 0.0015(2) 0.0419(8) Uani 1 1 d . . .
N7 N 0.9448(2) 0.8841(2) 0.1067(2) 0.0425(8) Uani 1 1 d . . .
N8 N 0.8541(3) 0.8564(2) 0.0757(2) 0.0465(9) Uani 1 1 d . . .
N12 N 1.0914(2) 0.7033(2) 0.1674(2) 0.0404(7) Uani 1 1 d . . .
N11 N 1.0491(2) 0.6237(2) 0.1494(2) 0.0408(8) Uani 1 1 d . . .
N10 N 0.7796(2) 0.5558(2) 0.0387(2) 0.0409(8) Uani 1 1 d . . .
C9 C 0.6645(3) 0.5691(2) -0.0426(2) 0.0370(8) Uani 1 1 d . . .
C85 C 1.0895(3) 0.4828(3) 0.1495(2) 0.0382(8) Uani 1 1 d . . .
C11 C 1.1118(3) 0.5743(2) 0.1679(2) 0.0359(8) Uani 1 1 d . . .
N3 N -0.1429(2) 0.5590(2) 0.3414(2) 0.0427(8) Uani 1 1 d . . .
C23 C 1.1967(3) 0.6226(2) 0.2004(2) 0.0355(8) Uani 1 1 d . . .
C2 C -0.1260(3) 0.8361(2) 0.2932(2) 0.0366(8) Uani 1 1 d . . .
C79 C 0.7433(3) 0.4188(3) 0.0502(2) 0.0408(9) Uani 1 1 d . . .
C24 C 1.2867(3) 0.5934(3) 0.2253(3) 0.0448(9) Uani 1 1 d . . .
H24A H 1.3368 0.6262 0.2172 0.067 Uiso 1 1 calc R . .
H24B H 1.2890 0.5350 0.1960 0.067 Uiso 1 1 calc R . .
H24C H 1.2920 0.6003 0.2787 0.067 Uiso 1 1 calc R . .
C21 C 0.6469(3) 0.4905(3) -0.0349(2) 0.0393(8) Uani 1 1 d . . .
C31 C -0.2222(3) 0.8080(3) 0.2559(2) 0.0402(9) Uani 1 1 d . . .
C4 C -0.1272(3) 0.4393(2) 0.3619(2) 0.0375(8) Uani 1 1 d . . .
C3 C -0.2269(3) 0.5307(2) 0.3494(2) 0.0376(8) Uani 1 1 d . . .
C15 C -0.2208(3) 0.4546(3) 0.3628(2) 0.0417(9) Uani 1 1 d . . .
C7 C 0.9568(3) 0.9661(2) 0.1130(2) 0.0426(9) Uani 1 1 d . . .
C61 C 1.0460(3) 1.0175(2) 0.1452(3) 0.0430(9) Uani 1 1 d . . .
C12 C 1.1806(3) 0.7029(2) 0.1978(2) 0.0353(8) Uani 1 1 d . . .
C43 C -0.0814(3) 0.3649(3) 0.3670(3) 0.0434(9) Uani 1 1 d . . .
C13 C -0.0800(3) 0.9171(2) 0.3192(2) 0.0390(8) Uani 1 1 d . . .
C10 C 0.7223(3) 0.4850(2) 0.0177(2) 0.0379(8) Uani 1 1 d . . .
C73 C 0.6113(3) 0.6111(3) -0.0900(2) 0.0399(9) Uani 1 1 d . . .
C5 C 0.2720(3) 0.5653(3) 0.4169(2) 0.0443(9) Uani 1 1 d . . .
C25 C 0.0838(3) 0.9726(2) 0.3958(2) 0.0377(8) Uani 1 1 d . . .
C6 C 0.3011(3) 0.7033(3) 0.4512(2) 0.0404(9) Uani 1 1 d . . .
C86 C 1.0317(3) 0.4358(3) 0.0829(3) 0.0472(10) Uani 1 1 d . . .
H86 H 1.0064 0.4619 0.0493 0.057 Uiso 1 1 calc R . .
C26 C 0.0651(3) 1.0470(3) 0.4501(3) 0.0496(10) Uani 1 1 d . . .
H26 H 0.0046 1.0552 0.4596 0.059 Uiso 1 1 calc R . .
C84 C 0.7749(3) 0.4389(3) 0.1272(3) 0.0489(10) Uani 1 1 d . . .
H84 H 0.7820 0.4952 0.1586 0.059 Uiso 1 1 calc R . .
C17 C 0.3422(3) 0.6304(3) 0.4511(3) 0.0452(10) Uani 1 1 d . . .
C55 C 0.3386(3) 0.7922(3) 0.4866(2) 0.0470(10) Uani 1 1 d . . .
C91 C 1.2469(3) 0.7774(2) 0.2190(2) 0.0396(9) Uani 1 1 d . . .
C22 C 0.5670(3) 0.4259(3) -0.0761(3) 0.0547(12) Uani 1 1 d . . .
H22A H 0.5133 0.4415 -0.0519 0.082 Uiso 1 1 calc R . .
H22B H 0.5825 0.3718 -0.0743 0.082 Uiso 1 1 calc R . .
H22C H 0.5544 0.4232 -0.1285 0.082 Uiso 1 1 calc R . .
C8 C 0.8113(3) 0.9204(3) 0.0624(3) 0.0465(10) Uani 1 1 d . . .
C74 C 0.5157(3) 0.6097(3) -0.0975(3) 0.0503(10) Uani 1 1 d . . .
H74 H 0.4835 0.5798 -0.0736 0.060 Uiso 1 1 calc R . .
C1 C 0.0076(3) 0.9066(2) 0.3544(2) 0.0369(8) Uani 1 1 d . . .
C62 C 1.0780(4) 1.0711(3) 0.1091(3) 0.0541(11) Uani 1 1 d . . .
H62 H 1.0447 1.0724 0.0638 0.065 Uiso 1 1 calc R . .
C37 C -0.3090(3) 0.5769(3) 0.3416(2) 0.0408(9) Uani 1 1 d . . .
C48 C -0.0347(3) 0.3207(3) 0.3082(3) 0.0507(10) Uani 1 1 d . . .
H48 H -0.0318 0.3396 0.2672 0.061 Uiso 1 1 calc R . .
C36 C -0.2476(3) 0.7272(3) 0.2040(3) 0.0472(10) Uani 1 1 d . . .
H36 H -0.2023 0.6901 0.1908 0.057 Uiso 1 1 calc R . .
C30 C 0.1737(3) 0.9623(3) 0.3830(3) 0.0483(10) Uani 1 1 d . . .
H30 H 0.1877 0.9126 0.3475 0.058 Uiso 1 1 calc R . .
C66 C 1.0971(3) 1.0159(3) 0.2122(3) 0.0498(10) Uani 1 1 d . . .
H66 H 1.0768 0.9801 0.2365 0.060 Uiso 1 1 calc R . .
C96 C 1.3129(3) 0.7966(3) 0.2847(3) 0.0486(10) Uani 1 1 d . . .
H96 H 1.3135 0.7632 0.3155 0.058 Uiso 1 1 calc R . .
C27 C 0.1357(4) 1.1089(3) 0.4902(3) 0.0638(14) Uani 1 1 d . . .
H27 H 0.1225 1.1579 0.5270 0.077 Uiso 1 1 calc R . .
C80 C 0.7330(4) 0.3332(3) 0.0049(3) 0.0591(13) Uani 1 1 d . . .
H80 H 0.7122 0.3172 -0.0474 0.071 Uiso 1 1 calc R . .
C83 C 0.7962(4) 0.3777(3) 0.1588(3) 0.0597(13) Uani 1 1 d . . .
H83 H 0.8177 0.3931 0.2109 0.072 Uiso 1 1 calc R . .
C78 C 0.6574(4) 0.6558(3) -0.1266(3) 0.0558(11) Uani 1 1 d . . .
H78 H 0.7216 0.6574 -0.1224 0.067 Uiso 1 1 calc R . .
C14 C -0.1121(3) 0.9949(3) 0.3059(3) 0.0549(12) Uani 1 1 d . . .
H14A H -0.1524 0.9793 0.2578 0.082 Uiso 1 1 calc R . .
H14B H -0.0595 1.0302 0.3050 0.082 Uiso 1 1 calc R . .
H14C H -0.1450 1.0250 0.3464 0.082 Uiso 1 1 calc R . .
C38 C -0.3064(3) 0.6646(3) 0.3759(3) 0.0486(10) Uani 1 1 d . . .
H38 H -0.2523 0.6949 0.4058 0.058 Uiso 1 1 calc R . .
C49 C 0.2747(4) 0.4753(3) 0.4073(3) 0.0537(11) Uani 1 1 d . . .
C18 C 0.4376(3) 0.6231(4) 0.4882(3) 0.0627(14) Uani 1 1 d . . .
H18A H 0.4810 0.6215 0.4536 0.094 Uiso 1 1 calc R . .
H18B H 0.4378 0.5723 0.5006 0.094 Uiso 1 1 calc R . .
H18C H 0.4549 0.6708 0.5342 0.094 Uiso 1 1 calc R . .
C47 C 0.0078(4) 0.2486(3) 0.3093(3) 0.0634(13) Uani 1 1 d . . .
H47 H 0.0395 0.2202 0.2696 0.076 Uiso 1 1 calc R . .
C32 C -0.2927(3) 0.8613(3) 0.2738(3) 0.0578(12) Uani 1 1 d . . .
H32 H -0.2782 0.9156 0.3088 0.069 Uiso 1 1 calc R . .
C42 C -0.3913(3) 0.5345(3) 0.2978(3) 0.0518(11) Uani 1 1 d . . .
H42 H -0.3947 0.4763 0.2744 0.062 Uiso 1 1 calc R . .
C88 C 1.0496(4) 0.3104(3) 0.1143(4) 0.0662(15) Uani 1 1 d . . .
H88 H 1.0365 0.2528 0.1025 0.079 Uiso 1 1 calc R . .
C90 C 1.1279(3) 0.4421(3) 0.1981(3) 0.0474(10) Uani 1 1 d . . .
H90 H 1.1673 0.4725 0.2429 0.057 Uiso 1 1 calc R . .
C67 C 0.7115(3) 0.9091(3) 0.0313(3) 0.0545(12) Uani 1 1 d . . .
C89 C 1.1075(4) 0.3563(3) 0.1800(4) 0.0630(14) Uani 1 1 d . . .
H89 H 1.1334 0.3294 0.2129 0.076 Uiso 1 1 calc R . .
C56 C 0.2826(4) 0.8540(3) 0.5193(3) 0.0598(13) Uani 1 1 d . . .
H56 H 0.2204 0.8395 0.5189 0.072 Uiso 1 1 calc R . .
C33 C -0.3835(3) 0.8352(4) 0.2406(4) 0.0703(16) Uani 1 1 d . . .
H33 H -0.4291 0.8723 0.2524 0.084 Uiso 1 1 calc R . .
C44 C -0.0861(4) 0.3350(4) 0.4267(3) 0.0650(14) Uani 1 1 d . . .
H44 H -0.1175 0.3631 0.4666 0.078 Uiso 1 1 calc R . .
C39 C -0.3831(4) 0.7062(3) 0.3655(3) 0.0598(13) Uani 1 1 d . . .
H39 H -0.3803 0.7645 0.3885 0.072 Uiso 1 1 calc R . .
C63 C 1.1598(4) 1.1222(3) 0.1412(3) 0.0612(13) Uani 1 1 d . . .
H63 H 1.1813 1.1574 0.1167 0.073 Uiso 1 1 calc R . .
C45 C -0.0433(5) 0.2618(4) 0.4270(4) 0.0791(18) Uani 1 1 d . . .
H45 H -0.0465 0.2420 0.4674 0.095 Uiso 1 1 calc R . .
C87 C 1.0111(4) 0.3502(3) 0.0661(3) 0.0595(13) Uani 1 1 d . . .
H87 H 0.9711 0.3195 0.0218 0.071 Uiso 1 1 calc R . .
C65 C 1.1787(4) 1.0679(3) 0.2432(3) 0.0633(13) Uani 1 1 d . . .
H65 H 1.2130 1.0664 0.2881 0.076 Uiso 1 1 calc R . .
C92 C 1.2476(3) 0.8288(3) 0.1745(3) 0.0510(10) Uani 1 1 d . . .
H92 H 1.2043 0.8169 0.1306 0.061 Uiso 1 1 calc R . .
C19 C 0.8735(3) 0.9920(3) 0.0853(3) 0.0488(10) Uani 1 1 d . . .
C40 C -0.4634(3) 0.6635(4) 0.3221(3) 0.0624(13) Uani 1 1 d . . .
H40 H -0.5148 0.6924 0.3153 0.075 Uiso 1 1 calc R . .
C41 C -0.4681(3) 0.5767(4) 0.2882(3) 0.0609(13) Uani 1 1 d . . .
H41 H -0.5229 0.5470 0.2591 0.073 Uiso 1 1 calc R . .
C16 C -0.2972(4) 0.4011(4) 0.3745(3) 0.0628(13) Uani 1 1 d . . .
H16A H -0.3426 0.4363 0.3981 0.094 Uiso 1 1 calc R . .
H16B H -0.2726 0.3709 0.4069 0.094 Uiso 1 1 calc R . .
H16C H -0.3256 0.3618 0.3259 0.094 Uiso 1 1 calc R . .
C75 C 0.4675(4) 0.6520(4) -0.1398(3) 0.0666(15) Uani 1 1 d . . .
H75 H 0.4034 0.6510 -0.1436 0.080 Uiso 1 1 calc R . .
C76 C 0.5136(5) 0.6951(4) -0.1761(3) 0.0725(17) Uani 1 1 d . . .
H76 H 0.4809 0.7227 -0.2054 0.087 Uiso 1 1 calc R . .
C93 C 1.3122(4) 0.8978(3) 0.1950(4) 0.0678(15) Uani 1 1 d . . .
H93 H 1.3119 0.9320 0.1649 0.081 Uiso 1 1 calc R . .
C60 C 0.4315(4) 0.8165(4) 0.4893(3) 0.0674(15) Uani 1 1 d . . .
H60 H 0.4709 0.7767 0.4669 0.081 Uiso 1 1 calc R . .
C77 C 0.6095(5) 0.6980(4) -0.1692(3) 0.0745(17) Uani 1 1 d . . .
H77 H 0.6413 0.7282 -0.1931 0.089 Uiso 1 1 calc R . .
C81 C 0.7535(5) 0.2725(3) 0.0376(4) 0.0728(16) Uani 1 1 d . . .
H81 H 0.7450 0.2159 0.0072 0.087 Uiso 1 1 calc R . .
C95 C 1.3780(3) 0.8659(3) 0.3040(3) 0.0651(15) Uani 1 1 d . . .
H95 H 1.4223 0.8780 0.3474 0.078 Uiso 1 1 calc R . .
C46 C 0.0028(4) 0.2197(3) 0.3692(4) 0.0681(15) Uani 1 1 d . . .
H46 H 0.0309 0.1715 0.3701 0.082 Uiso 1 1 calc R . .
C28 C 0.2254(4) 1.0983(3) 0.4759(3) 0.0649(14) Uani 1 1 d . . .
H28 H 0.2727 1.1402 0.5022 0.078 Uiso 1 1 calc R . .
C82 C 0.7861(4) 0.2943(3) 0.1141(3) 0.0666(14) Uani 1 1 d . . .
H82 H 0.8011 0.2531 0.1353 0.080 Uiso 1 1 calc R . .
C64 C 1.2091(4) 1.1216(3) 0.2079(3) 0.0647(14) Uani 1 1 d . . .
H64 H 1.2630 1.1573 0.2295 0.078 Uiso 1 1 calc R . .
C72 C 0.6512(4) 0.8610(3) 0.0545(4) 0.0672(15) Uani 1 1 d . . .
H72 H 0.6728 0.8366 0.0906 0.081 Uiso 1 1 calc R . .
C29 C 0.2440(4) 1.0254(4) 0.4226(3) 0.0649(14) Uani 1 1 d . . .
H29 H 0.3044 1.0179 0.4127 0.078 Uiso 1 1 calc R . .
C94 C 1.3772(4) 0.9160(3) 0.2600(4) 0.0724(17) Uani 1 1 d . . .
H94 H 1.4204 0.9624 0.2738 0.087 Uiso 1 1 calc R . .
C54 C 0.3448(5) 0.4300(4) 0.3737(4) 0.0792(19) Uani 1 1 d . . .
H54 H 0.3886 0.4554 0.3545 0.095 Uiso 1 1 calc R . .
C50 C 0.2096(4) 0.4361(3) 0.4352(3) 0.0677(15) Uani 1 1 d . . .
H50 H 0.1618 0.4657 0.4567 0.081 Uiso 1 1 calc R . .
C68 C 0.6780(4) 0.9457(4) -0.0220(4) 0.0717(16) Uani 1 1 d . . .
H68 H 0.7179 0.9781 -0.0382 0.086 Uiso 1 1 calc R . .
C57 C 0.3186(6) 0.9380(4) 0.5531(3) 0.084(2) Uani 1 1 d . . .
H57 H 0.2797 0.9793 0.5733 0.101 Uiso 1 1 calc R . .
C59 C 0.4651(5) 0.8997(5) 0.5253(4) 0.094(3) Uani 1 1 d . . .
H59 H 0.5276 0.9150 0.5279 0.113 Uiso 1 1 calc R . .
C51 C 0.2154(6) 0.3523(4) 0.4313(4) 0.096(3) Uani 1 1 d . . .
H51 H 0.1727 0.3263 0.4510 0.115 Uiso 1 1 calc R . .
C35 C -0.3387(4) 0.7010(3) 0.1716(3) 0.0623(13) Uani 1 1 d . . .
H35 H -0.3538 0.6466 0.1369 0.075 Uiso 1 1 calc R . .
C34 C -0.4070(4) 0.7544(4) 0.1900(3) 0.0675(15) Uani 1 1 d . . .
H34 H -0.4685 0.7362 0.1686 0.081 Uiso 1 1 calc R . .
C71 C 0.5566(4) 0.8491(4) 0.0231(5) 0.087(2) Uani 1 1 d . . .
H71 H 0.5158 0.8161 0.0380 0.104 Uiso 1 1 calc R . .
C58 C 0.4091(6) 0.9598(5) 0.5568(4) 0.100(3) Uani 1 1 d . . .
H58 H 0.4330 1.0156 0.5808 0.119 Uiso 1 1 calc R . .
C69 C 0.5840(5) 0.9334(5) -0.0510(4) 0.093(2) Uani 1 1 d . . .
H69 H 0.5612 0.9583 -0.0863 0.111 Uiso 1 1 calc R . .
C53 C 0.3487(7) 0.3461(5) 0.3691(4) 0.110(3) Uani 1 1 d . . .
H53 H 0.3951 0.3155 0.3463 0.132 Uiso 1 1 calc R . .
C52 C 0.2858(8) 0.3086(5) 0.3974(5) 0.119(4) Uani 1 1 d . . .
H52 H 0.2899 0.2527 0.3940 0.143 Uiso 1 1 calc R . .
C70 C 0.5247(5) 0.8852(5) -0.0283(5) 0.098(3) Uani 1 1 d . . .
H70 H 0.4622 0.8773 -0.0484 0.118 Uiso 1 1 calc R . .
Cl1 Cl 0.6188(3) 0.03195(17) 0.1965(2) 0.1821(17) Uani 1 1 d . . .
Cl2 Cl 0.7271(4) 0.1794(3) 0.2782(4) 0.292(3) Uani 1 1 d . . .
Cl3 Cl 0.5406(3) 0.1657(2) 0.2983(2) 0.201(2) Uani 1 1 d . . .
C97 C 0.6310(10) 0.1175(8) 0.2680(9) 0.203(8) Uani 1 1 d . . .
H97 H 0.6487 0.0950 0.3093 0.244 Uiso 1 1 calc R . .
C20 C 0.8543(4) 1.0789(3) 0.0859(4) 0.0728(17) Uani 1 1 d . . .
H20A H 0.8621 1.0836 0.0373 0.109 Uiso 1 1 calc R . .
H20B H 0.8966 1.1198 0.1257 0.109 Uiso 1 1 calc R . .
H20C H 0.7919 1.0888 0.0949 0.109 Uiso 1 1 calc 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 N1 2.087(3) . ?
Ag1 N6 2.089(3) . ?
Ag1 Ag2 3.3683(4) . ?
Ag2 N3 2.059(3) . ?
Ag2 N2 2.068(3) . ?
Ag3 N4 2.071(3) . ?
Ag3 N5 2.090(3) . ?
N4 C4 1.344(5) . ?
N4 N3 1.370(5) . ?
N5 C5 1.354(5) . ?
N5 N6 1.363(5) . ?
N6 C6 1.362(5) . ?
N1 C1 1.342(5) . ?
N1 N2 1.368(5) . ?
N2 C2 1.342(5) . ?
Ag4 N7 2.082(3) . ?
Ag4 N12 2.092(3) . ?
Ag5 N8 2.076(3) . ?
Ag5 N9 2.084(3) . ?
Ag5 Ag6 3.3417(4) . ?
Ag6 N11 2.067(3) . ?
Ag6 N10 2.073(3) . ?
N9 C9 1.339(5) . ?
N9 N10 1.353(5) . ?
N7 C7 1.354(5) . ?
N7 N8 1.374(5) . ?
N8 C8 1.345(5) . ?
N12 C12 1.355(5) . ?
N12 N11 1.372(5) . ?
N11 C11 1.350(5) . ?
N10 C10 1.346(5) . ?
C9 C21 1.400(6) . ?
C9 C73 1.476(6) . ?
C85 C86 1.385(6) . ?
C85 C90 1.389(6) . ?
C85 C11 1.481(5) . ?
C11 C23 1.405(6) . ?
N3 C3 1.346(5) . ?
C23 C12 1.401(6) . ?
C23 C24 1.494(5) . ?
C2 C13 1.401(5) . ?
C2 C31 1.472(6) . ?
C79 C84 1.378(6) . ?
C79 C80 1.403(6) . ?
C79 C10 1.463(6) . ?
C21 C10 1.408(6) . ?
C21 C22 1.502(5) . ?
C31 C36 1.388(6) . ?
C31 C32 1.394(6) . ?
C4 C15 1.403(6) . ?
C4 C43 1.471(6) . ?
C3 C15 1.394(6) . ?
C3 C37 1.473(6) . ?
C15 C16 1.492(6) . ?
C7 C19 1.403(6) . ?
C7 C61 1.476(6) . ?
C61 C66 1.384(7) . ?
C61 C62 1.397(6) . ?
C12 C91 1.468(5) . ?
C43 C44 1.379(7) . ?
C43 C48 1.386(7) . ?
C13 C1 1.407(6) . ?
C13 C14 1.497(6) . ?
C73 C78 1.384(6) . ?
C73 C74 1.385(6) . ?
C5 C17 1.396(6) . ?
C5 C49 1.472(7) . ?
C25 C30 1.373(6) . ?
C25 C26 1.392(6) . ?
C25 C1 1.480(5) . ?
C6 C17 1.390(6) . ?
C6 C55 1.475(6) . ?
C86 C87 1.385(6) . ?
C26 C27 1.384(7) . ?
C84 C83 1.379(7) . ?
C17 C18 1.504(6) . ?
C55 C56 1.380(8) . ?
C55 C60 1.393(7) . ?
C91 C92 1.389(6) . ?
C91 C96 1.399(6) . ?
C8 C19 1.395(6) . ?
C8 C67 1.479(6) . ?
C74 C75 1.380(7) . ?
C62 C63 1.388(7) . ?
C37 C42 1.386(6) . ?
C37 C38 1.403(6) . ?
C48 C47 1.392(7) . ?
C36 C35 1.380(7) . ?
C30 C29 1.392(6) . ?
C66 C65 1.390(7) . ?
C96 C95 1.397(7) . ?
C27 C28 1.379(8) . ?
C80 C81 1.381(7) . ?
C83 C82 1.368(7) . ?
C78 C77 1.382(8) . ?
C38 C39 1.372(7) . ?
C49 C50 1.389(8) . ?
C49 C54 1.392(8) . ?
C47 C46 1.372(8) . ?
C32 C33 1.380(7) . ?
C42 C41 1.376(7) . ?
C88 C89 1.370(8) . ?
C88 C87 1.373(8) . ?
C90 C89 1.385(7) . ?
C67 C72 1.381(8) . ?
C67 C68 1.387(8) . ?
C56 C57 1.397(7) . ?
C33 C34 1.378(8) . ?
C44 C45 1.408(8) . ?
C39 C40 1.364(7) . ?
C63 C64 1.363(8) . ?
C45 C46 1.359(9) . ?
C65 C64 1.380(8) . ?
C92 C93 1.387(7) . ?
C19 C20 1.501(6) . ?
C40 C41 1.385(8) . ?
C75 C76 1.363(9) . ?
C76 C77 1.388(9) . ?
C93 C94 1.382(9) . ?
C60 C59 1.379(9) . ?
C81 C82 1.368(8) . ?
C95 C94 1.361(9) . ?
C28 C29 1.365(8) . ?
C72 C71 1.411(8) . ?
C54 C53 1.394(10) . ?
C50 C51 1.399(8) . ?
C68 C69 1.392(9) . ?
C57 C58 1.347(11) . ?
C59 C58 1.356(11) . ?
C51 C52 1.387(13) . ?
C35 C34 1.372(8) . ?
C71 C70 1.345(12) . ?
C69 C70 1.365(11) . ?
C53 C52 1.353(14) . ?
Cl1 C97 1.595(11) . ?
Cl2 C97 1.671(15) . ?
Cl3 C97 1.643(14) . ?

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
N1 Ag1 N6 175.86(13) . . ?
N1 Ag1 Ag2 61.07(9) . . ?
N6 Ag1 Ag2 116.07(9) . . ?
N3 Ag2 N2 172.28(14) . . ?
N3 Ag2 Ag1 120.17(10) . . ?
N2 Ag2 Ag1 60.64(9) . . ?
N4 Ag3 N5 169.85(14) . . ?
C4 N4 N3 107.8(3) . . ?
C4 N4 Ag3 133.6(3) . . ?
N3 N4 Ag3 116.7(2) . . ?
C5 N5 N6 108.8(3) . . ?
C5 N5 Ag3 129.0(3) . . ?
N6 N5 Ag3 120.6(2) . . ?
C6 N6 N5 107.5(3) . . ?
C6 N6 Ag1 130.8(3) . . ?
N5 N6 Ag1 120.9(2) . . ?
C1 N1 N2 107.8(3) . . ?
C1 N1 Ag1 135.5(3) . . ?
N2 N1 Ag1 116.7(2) . . ?
C2 N2 N1 108.7(3) . . ?
C2 N2 Ag2 129.1(3) . . ?
N1 N2 Ag2 119.1(2) . . ?
N7 Ag4 N12 173.93(14) . . ?
N8 Ag5 N9 175.95(15) . . ?
N8 Ag5 Ag6 120.62(10) . . ?
N9 Ag5 Ag6 60.59(9) . . ?
N11 Ag6 N10 174.60(15) . . ?
N11 Ag6 Ag5 117.19(10) . . ?
N10 Ag6 Ag5 61.43(9) . . ?
C9 N9 N10 108.8(3) . . ?
C9 N9 Ag5 131.6(3) . . ?
N10 N9 Ag5 118.2(2) . . ?
C7 N7 N8 107.4(3) . . ?
C7 N7 Ag4 137.2(3) . . ?
N8 N7 Ag4 114.8(2) . . ?
C8 N8 N7 108.7(3) . . ?
C8 N8 Ag5 126.4(3) . . ?
N7 N8 Ag5 123.8(3) . . ?
C12 N12 N11 107.7(3) . . ?
C12 N12 Ag4 131.2(3) . . ?
N11 N12 Ag4 121.0(2) . . ?
C11 N11 N12 108.7(3) . . ?
C11 N11 Ag6 128.4(3) . . ?
N12 N11 Ag6 122.9(2) . . ?
C10 N10 N9 108.7(3) . . ?
C10 N10 Ag6 133.4(3) . . ?
N9 N10 Ag6 117.0(2) . . ?
N9 C9 C21 109.3(4) . . ?
N9 C9 C73 120.1(4) . . ?
C21 C9 C73 130.5(4) . . ?
C86 C85 C90 118.7(4) . . ?
C86 C85 C11 120.8(4) . . ?
C90 C85 C11 120.5(4) . . ?
N11 C11 C23 109.3(3) . . ?
N11 C11 C85 121.8(4) . . ?
C23 C11 C85 128.8(4) . . ?
C3 N3 N4 108.7(3) . . ?
C3 N3 Ag2 129.8(3) . . ?
N4 N3 Ag2 121.5(3) . . ?
C12 C23 C11 104.4(3) . . ?
C12 C23 C24 127.3(4) . . ?
C11 C23 C24 128.0(4) . . ?
N2 C2 C13 109.6(4) . . ?
N2 C2 C31 120.9(4) . . ?
C13 C2 C31 129.4(4) . . ?
C84 C79 C80 117.3(4) . . ?
C84 C79 C10 120.7(4) . . ?
C80 C79 C10 122.0(4) . . ?
C9 C21 C10 104.3(3) . . ?
C9 C21 C22 127.3(4) . . ?
C10 C21 C22 128.4(4) . . ?
C36 C31 C32 117.1(4) . . ?
C36 C31 C2 122.2(4) . . ?
C32 C31 C2 120.7(4) . . ?
N4 C4 C15 109.7(4) . . ?
N4 C4 C43 121.2(4) . . ?
C15 C4 C43 128.8(4) . . ?
N3 C3 C15 109.4(4) . . ?
N3 C3 C37 121.5(4) . . ?
C15 C3 C37 129.1(4) . . ?
C3 C15 C4 104.4(4) . . ?
C3 C15 C16 127.5(4) . . ?
C4 C15 C16 128.1(4) . . ?
N7 C7 C19 109.8(4) . . ?
N7 C7 C61 122.8(4) . . ?
C19 C7 C61 127.4(4) . . ?
C66 C61 C62 119.2(4) . . ?
C66 C61 C7 121.2(4) . . ?
C62 C61 C7 119.6(4) . . ?
N12 C12 C23 109.8(3) . . ?
N12 C12 C91 121.7(4) . . ?
C23 C12 C91 128.4(4) . . ?
C44 C43 C48 118.3(4) . . ?
C44 C43 C4 122.6(4) . . ?
C48 C43 C4 119.1(4) . . ?
C2 C13 C1 103.8(3) . . ?
C2 C13 C14 128.3(4) . . ?
C1 C13 C14 127.6(4) . . ?
N10 C10 C21 108.8(4) . . ?
N10 C10 C79 120.4(4) . . ?
C21 C10 C79 130.8(4) . . ?
C78 C73 C74 118.2(4) . . ?
C78 C73 C9 119.8(4) . . ?
C74 C73 C9 122.0(4) . . ?
N5 C5 C17 109.1(4) . . ?
N5 C5 C49 122.5(4) . . ?
C17 C5 C49 128.4(4) . . ?
C30 C25 C26 118.4(4) . . ?
C30 C25 C1 121.8(4) . . ?
C26 C25 C1 119.8(4) . . ?
N6 C6 C17 109.7(4) . . ?
N6 C6 C55 120.5(4) . . ?
C17 C6 C55 129.6(4) . . ?
C87 C86 C85 120.5(5) . . ?
C27 C26 C25 120.6(5) . . ?
C79 C84 C83 121.6(4) . . ?
C6 C17 C5 105.0(4) . . ?
C6 C17 C18 128.0(4) . . ?
C5 C17 C18 126.6(5) . . ?
C56 C55 C60 117.8(5) . . ?
C56 C55 C6 120.7(4) . . ?
C60 C55 C6 121.5(5) . . ?
C92 C91 C96 118.6(4) . . ?
C92 C91 C12 121.9(4) . . ?
C96 C91 C12 119.5(4) . . ?
N8 C8 C19 109.6(4) . . ?
N8 C8 C67 120.5(4) . . ?
C19 C8 C67 129.8(4) . . ?
C75 C74 C73 121.1(5) . . ?
N1 C1 C13 110.0(3) . . ?
N1 C1 C25 122.3(4) . . ?
C13 C1 C25 127.6(4) . . ?
C63 C62 C61 119.7(5) . . ?
C42 C37 C38 117.7(4) . . ?
C42 C37 C3 120.5(4) . . ?
C38 C37 C3 121.8(4) . . ?
C43 C48 C47 121.4(5) . . ?
C35 C36 C31 121.5(5) . . ?
C25 C30 C29 120.6(5) . . ?
C61 C66 C65 120.0(5) . . ?
C95 C96 C91 119.9(5) . . ?
C28 C27 C26 120.4(5) . . ?
C81 C80 C79 120.3(5) . . ?
C82 C83 C84 120.6(5) . . ?
C77 C78 C73 121.0(5) . . ?
C39 C38 C37 120.5(4) . . ?
C50 C49 C54 119.5(6) . . ?
C50 C49 C5 119.9(5) . . ?
C54 C49 C5 120.5(5) . . ?
C46 C47 C48 119.7(5) . . ?
C33 C32 C31 121.4(5) . . ?
C41 C42 C37 121.4(5) . . ?
C89 C88 C87 119.5(5) . . ?
C89 C90 C85 120.1(5) . . ?
C72 C67 C68 119.5(5) . . ?
C72 C67 C8 119.9(5) . . ?
C68 C67 C8 120.5(5) . . ?
C88 C89 C90 120.8(5) . . ?
C55 C56 C57 120.4(6) . . ?
C34 C33 C32 120.4(5) . . ?
C43 C44 C45 119.8(5) . . ?
C40 C39 C38 121.0(5) . . ?
C64 C63 C62 121.1(5) . . ?
C46 C45 C44 121.0(5) . . ?
C88 C87 C86 120.4(5) . . ?
C64 C65 C66 120.5(5) . . ?
C93 C92 C91 120.7(5) . . ?
C8 C19 C7 104.4(4) . . ?
C8 C19 C20 127.9(4) . . ?
C7 C19 C20 127.5(4) . . ?
C39 C40 C41 119.7(5) . . ?
C42 C41 C40 119.7(4) . . ?
C76 C75 C74 120.2(5) . . ?
C75 C76 C77 119.9(5) . . ?
C94 C93 C92 120.1(5) . . ?
C59 C60 C55 120.0(7) . . ?
C78 C77 C76 119.7(5) . . ?
C82 C81 C80 121.1(5) . . ?
C94 C95 C96 120.7(5) . . ?
C45 C46 C47 119.8(5) . . ?
C29 C28 C27 119.2(5) . . ?
C83 C82 C81 119.1(5) . . ?
C63 C64 C65 119.6(5) . . ?
C67 C72 C71 119.4(6) . . ?
C28 C29 C30 120.8(5) . . ?
C95 C94 C93 120.0(5) . . ?
C49 C54 C53 119.3(8) . . ?
C49 C50 C51 120.4(7) . . ?
C67 C68 C69 119.3(7) . . ?
C58 C57 C56 120.7(8) . . ?
C58 C59 C60 121.5(6) . . ?
C52 C51 C50 118.9(8) . . ?
C34 C35 C36 120.6(5) . . ?
C35 C34 C33 119.1(5) . . ?
C70 C71 C72 120.6(8) . . ?
C57 C58 C59 119.5(6) . . ?
C70 C69 C68 120.9(7) . . ?
C52 C53 C54 120.9(8) . . ?
C53 C52 C51 121.0(7) . . ?
C71 C70 C69 120.2(6) . . ?
Cl1 C97 Cl3 121.0(9) . . ?
Cl1 C97 Cl2 115.0(10) . . ?
Cl3 C97 Cl2 116.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 978756'
#######################################################################
#
#                 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_Au-ClPh2pz-CH2Cl2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H32 Au3 Cl5 N6'
_chemical_formula_weight         1436.93

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   29.9358(6)
_cell_length_b                   17.0500(4)
_cell_length_c                   17.3679(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.081(2)
_cell_angle_gamma                90.00
_cell_volume                     8776.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4517
_cell_measurement_theta_min      2.9146
_cell_measurement_theta_max      29.1379

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5376
_exptl_absorpt_coefficient_mu    10.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16008
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         24.51
_reflns_number_total             7289
_reflns_number_gt                5402
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0132P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7289
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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
Au1 Au 0.376305(10) 0.31994(2) 0.11149(2) 0.02990(11) Uani 1 1 d . . .
Au2 Au 0.418918(10) 0.13865(2) 0.11855(2) 0.03056(11) Uani 1 1 d . . .
Au3 Au 0.489101(10) 0.29314(2) 0.12243(2) 0.03122(11) Uani 1 1 d . . .
N1 N 0.3357(2) 0.2271(4) 0.1170(4) 0.034(2) Uani 1 1 d . . .
N2 N 0.3523(2) 0.1536(4) 0.1133(4) 0.0304(19) Uani 1 1 d . . .
N3 N 0.4859(2) 0.1233(4) 0.1255(4) 0.0308(19) Uani 1 1 d . . .
N4 N 0.5146(2) 0.1847(4) 0.1256(4) 0.0326(19) Uani 1 1 d . . .
N5 N 0.4627(2) 0.4014(4) 0.1185(4) 0.0277(18) Uani 1 1 d . . .
N6 N 0.4172(2) 0.4131(4) 0.1096(4) 0.0302(19) Uani 1 1 d . . .
C1 C 0.2802(3) 0.3571(6) 0.1776(5) 0.033(2) Uani 1 1 d . . .
H11 H 0.3084 0.3533 0.2078 0.039 Uiso 1 1 calc R . .
C2 C 0.2558(3) 0.4247(6) 0.1800(6) 0.042(3) Uani 1 1 d . . .
H15 H 0.2669 0.4663 0.2116 0.051 Uiso 1 1 calc R . .
C3 C 0.2132(3) 0.4298(6) 0.1337(7) 0.052(3) Uani 1 1 d . . .
H1S H 0.1968 0.4761 0.1326 0.063 Uiso 1 1 calc R . .
C4 C 0.1961(3) 0.3672(7) 0.0904(6) 0.048(3) Uani 1 1 d . . .
H1N H 0.1671 0.3699 0.0627 0.058 Uiso 1 1 calc R . .
C5 C 0.2213(3) 0.3001(6) 0.0873(5) 0.043(3) Uani 1 1 d . . .
H2 H 0.2100 0.2585 0.0559 0.051 Uiso 1 1 calc R . .
C6 C 0.2641(2) 0.2945(5) 0.1312(5) 0.029(2) Uani 1 1 d . . .
C7 C 0.2913(2) 0.2245(5) 0.1258(5) 0.028(2) Uani 1 1 d . . .
C8 C 0.2798(3) 0.1445(6) 0.1265(5) 0.034(2) Uani 1 1 d . . .
C9 C 0.3193(3) 0.0998(5) 0.1196(5) 0.028(2) Uani 1 1 d . . .
C10 C 0.3232(2) 0.0163(5) 0.1116(6) 0.030(2) Uani 1 1 d . . .
C11 C 0.3046(3) -0.0349(6) 0.1600(6) 0.044(3) Uani 1 1 d . . .
H1B H 0.2915 -0.0153 0.2014 0.053 Uiso 1 1 calc R . .
C12 C 0.3054(3) -0.1142(7) 0.1476(7) 0.055(3) Uani 1 1 d . . .
H1Q H 0.2929 -0.1476 0.1811 0.066 Uiso 1 1 calc R . .
C13 C 0.3239(4) -0.1451(7) 0.0874(8) 0.062(4) Uani 1 1 d . . .
H1R H 0.3235 -0.1991 0.0794 0.074 Uiso 1 1 calc R . .
C14 C 0.3432(3) -0.0966(7) 0.0384(6) 0.051(3) Uani 1 1 d . . .
H1J H 0.3560 -0.1176 -0.0029 0.061 Uiso 1 1 calc R . .
C15 C 0.3437(3) -0.0166(6) 0.0505(5) 0.036(2) Uani 1 1 d . . .
H14 H 0.3577 0.0160 0.0182 0.044 Uiso 1 1 calc R . .
C16 C 0.4542(3) -0.0333(6) 0.1804(5) 0.032(2) Uani 1 1 d . . .
H1F H 0.4469 0.0073 0.2121 0.038 Uiso 1 1 calc R . .
C17 C 0.4334(3) -0.1050(6) 0.1821(6) 0.046(3) Uani 1 1 d . . .
H1L H 0.4123 -0.1133 0.2157 0.056 Uiso 1 1 calc R . .
C18 C 0.4439(3) -0.1649(6) 0.1341(7) 0.059(3) Uani 1 1 d . . .
H1O H 0.4293 -0.2130 0.1348 0.071 Uiso 1 1 calc R . .
C19 C 0.4758(3) -0.1538(7) 0.0853(7) 0.063(4) Uani 1 1 d . . .
H1P H 0.4832 -0.1945 0.0538 0.076 Uiso 1 1 calc R . .
C20 C 0.4969(3) -0.0820(6) 0.0835(5) 0.038(3) Uani 1 1 d . . .
H6 H 0.5183 -0.0740 0.0504 0.046 Uiso 1 1 calc R . .
C21 C 0.4861(3) -0.0220(6) 0.1309(6) 0.034(2) Uani 1 1 d . . .
C22 C 0.5092(3) 0.0544(5) 0.1301(5) 0.033(2) Uani 1 1 d . . .
C23 C 0.5544(3) 0.0749(6) 0.1311(5) 0.036(2) Uani 1 1 d . . .
C24 C 0.5577(2) 0.1563(5) 0.1275(5) 0.032(2) Uani 1 1 d . . .
C25 C 0.5975(3) 0.2045(5) 0.1234(5) 0.031(2) Uani 1 1 d . . .
C26 C 0.6375(3) 0.1894(6) 0.1698(6) 0.043(3) Uani 1 1 d . . .
H10 H 0.6385 0.1505 0.2076 0.052 Uiso 1 1 calc R . .
C27 C 0.6764(3) 0.2303(8) 0.1619(7) 0.062(4) Uani 1 1 d . . .
H1U H 0.7033 0.2183 0.1935 0.075 Uiso 1 1 calc R . .
C28 C 0.6752(3) 0.2885(7) 0.1076(7) 0.059(3) Uani 1 1 d . . .
H1V H 0.7014 0.3158 0.1018 0.071 Uiso 1 1 calc R . .
C29 C 0.6348(3) 0.3072(6) 0.0608(6) 0.047(3) Uani 1 1 d . . .
H1G H 0.6335 0.3476 0.0246 0.057 Uiso 1 1 calc R . .
C30 C 0.5970(3) 0.2646(6) 0.0695(5) 0.040(3) Uani 1 1 d . . .
H1C H 0.5701 0.2764 0.0381 0.048 Uiso 1 1 calc R . .
C31 C 0.5594(3) 0.4331(6) 0.1895(5) 0.036(2) Uani 1 1 d . . .
H4 H 0.5459 0.3968 0.2188 0.043 Uiso 1 1 calc R . .
C32 C 0.6057(3) 0.4420(7) 0.1980(6) 0.049(3) Uani 1 1 d . . .
H1M H 0.6238 0.4110 0.2337 0.059 Uiso 1 1 calc R . .
C33 C 0.6252(3) 0.4950(7) 0.1553(7) 0.061(4) Uani 1 1 d . . .
H16 H 0.6564 0.4996 0.1622 0.073 Uiso 1 1 calc R . .
C34 C 0.5997(3) 0.5421(7) 0.1021(7) 0.059(3) Uani 1 1 d . . .
H1H H 0.6135 0.5789 0.0737 0.071 Uiso 1 1 calc R . .
C35 C 0.5537(3) 0.5344(5) 0.0911(6) 0.042(3) Uani 1 1 d . . .
H3 H 0.5363 0.5651 0.0541 0.050 Uiso 1 1 calc R . .
C36 C 0.5333(3) 0.4817(5) 0.1342(5) 0.031(2) Uani 1 1 d . . .
C37 C 0.4831(3) 0.4727(5) 0.1236(5) 0.031(2) Uani 1 1 d . . .
C38 C 0.4503(3) 0.5295(5) 0.1197(5) 0.032(2) Uani 1 1 d . . .
C39 C 0.4080(3) 0.4902(6) 0.1096(6) 0.036(2) Uani 1 1 d . . .
C40 C 0.3624(3) 0.5256(6) 0.1001(5) 0.033(2) Uani 1 1 d . . .
C41 C 0.3525(3) 0.5856(6) 0.1472(6) 0.045(3) Uani 1 1 d . . .
H1K H 0.3744 0.6027 0.1870 0.055 Uiso 1 1 calc R . .
C42 C 0.3111(3) 0.6209(6) 0.1369(7) 0.057(3) Uani 1 1 d . . .
H17 H 0.3049 0.6609 0.1702 0.068 Uiso 1 1 calc R . .
C43 C 0.2785(3) 0.5976(6) 0.0777(7) 0.051(3) Uani 1 1 d . . .
H18 H 0.2509 0.6235 0.0687 0.061 Uiso 1 1 calc R . .
C44 C 0.2874(3) 0.5355(6) 0.0320(6) 0.048(3) Uani 1 1 d . . .
H1I H 0.2648 0.5179 -0.0066 0.058 Uiso 1 1 calc R . .
C45 C 0.3288(3) 0.4982(6) 0.0415(5) 0.040(3) Uani 1 1 d . . .
H1A H 0.3342 0.4562 0.0100 0.048 Uiso 1 1 calc R . .
C46 C 0.4238(3) 0.2547(9) 0.8400(7) 0.105(5) Uani 1 1 d . . .
H1T1 H 0.4392 0.3031 0.8306 0.125 Uiso 1 1 calc R . .
H1T2 H 0.4415 0.2113 0.8245 0.125 Uiso 1 1 calc R . .
Cl1 Cl 0.22806(7) 0.10860(16) 0.13910(17) 0.0557(8) Uani 1 1 d . . .
Cl2 Cl 0.59805(7) 0.00901(15) 0.13474(17) 0.0533(8) Uani 1 1 d . . .
Cl3 Cl 0.45851(8) 0.62820(15) 0.1232(2) 0.0641(9) Uani 1 1 d . . .
Cl4 Cl 0.41927(11) 0.2466(2) 0.94256(19) 0.0943(12) Uani 1 1 d . . .
Cl5 Cl 0.37224(10) 0.2540(2) 0.7863(2) 0.0964(12) Uani 1 1 d . . .


_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
Au1 N1 2.006(7) . ?
Au1 N6 2.007(7) . ?
Au1 Au2 3.3396(5) . ?
Au2 N2 1.999(6) . ?
Au2 N3 2.009(6) . ?
Au2 Au3 3.3642(5) . ?
Au3 N4 1.997(7) . ?
Au3 N5 2.006(7) . ?
N1 N2 1.353(9) . ?
N1 C7 1.361(9) . ?
N2 C9 1.365(10) . ?
N3 N4 1.355(8) . ?
N3 C22 1.364(10) . ?
N4 C24 1.374(9) . ?
N5 C37 1.359(10) . ?
N5 N6 1.363(8) . ?
N6 C39 1.343(10) . ?
C1 C2 1.368(11) . ?
C1 C6 1.383(11) . ?
C2 C3 1.410(12) . ?
C3 C4 1.364(13) . ?
C4 C5 1.377(12) . ?
C5 C6 1.398(10) . ?
C6 C7 1.455(11) . ?
C7 C8 1.407(11) . ?
C8 C9 1.426(11) . ?
C8 Cl1 1.709(8) . ?
C9 C10 1.436(11) . ?
C10 C11 1.383(12) . ?
C10 C15 1.413(12) . ?
C11 C12 1.370(13) . ?
C12 C13 1.356(15) . ?
C13 C14 1.372(14) . ?
C14 C15 1.380(13) . ?
C16 C17 1.373(12) . ?
C16 C21 1.386(12) . ?
C17 C18 1.382(14) . ?
C18 C19 1.377(15) . ?
C19 C20 1.380(13) . ?
C20 C21 1.379(12) . ?
C21 C22 1.475(12) . ?
C22 C23 1.396(11) . ?
C23 C24 1.392(12) . ?
C23 Cl2 1.718(9) . ?
C24 C25 1.457(11) . ?
C25 C26 1.372(10) . ?
C25 C30 1.387(12) . ?
C26 C27 1.380(13) . ?
C27 C28 1.366(14) . ?
C28 C29 1.397(13) . ?
C29 C30 1.370(11) . ?
C31 C32 1.381(10) . ?
C31 C36 1.416(11) . ?
C32 C33 1.352(13) . ?
C33 C34 1.372(14) . ?
C34 C35 1.369(11) . ?
C35 C36 1.367(12) . ?
C36 C37 1.496(10) . ?
C37 C38 1.374(11) . ?
C38 C39 1.420(11) . ?
C38 Cl3 1.701(9) . ?
C39 C40 1.483(11) . ?
C40 C41 1.367(12) . ?
C40 C45 1.406(11) . ?
C41 C42 1.368(11) . ?
C42 C43 1.371(12) . ?
C43 C44 1.372(13) . ?
C44 C45 1.381(11) . ?
C46 Cl5 1.687(10) . ?
C46 Cl4 1.811(13) . ?

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
N1 Au1 N6 178.2(3) . . ?
N1 Au1 Au2 59.9(2) . . ?
N6 Au1 Au2 120.14(19) . . ?
N2 Au2 N3 179.2(3) . . ?
N2 Au2 Au1 60.4(2) . . ?
N3 Au2 Au1 119.7(2) . . ?
N2 Au2 Au3 121.1(2) . . ?
N3 Au2 Au3 59.0(2) . . ?
Au1 Au2 Au3 60.677(10) . . ?
N4 Au3 N5 179.2(3) . . ?
N4 Au3 Au2 60.74(18) . . ?
N5 Au3 Au2 118.52(19) . . ?
N2 N1 C7 110.3(7) . . ?
N2 N1 Au1 119.9(5) . . ?
C7 N1 Au1 129.8(6) . . ?
N1 N2 C9 110.1(6) . . ?
N1 N2 Au2 119.1(5) . . ?
C9 N2 Au2 129.7(6) . . ?
N4 N3 C22 110.3(6) . . ?
N4 N3 Au2 121.8(5) . . ?
C22 N3 Au2 127.9(6) . . ?
N3 N4 C24 108.7(7) . . ?
N3 N4 Au3 118.4(5) . . ?
C24 N4 Au3 132.9(6) . . ?
C37 N5 N6 108.1(7) . . ?
C37 N5 Au3 130.5(6) . . ?
N6 N5 Au3 121.4(5) . . ?
C39 N6 N5 110.1(7) . . ?
C39 N6 Au1 130.5(5) . . ?
N5 N6 Au1 118.9(5) . . ?
C2 C1 C6 121.5(8) . . ?
C1 C2 C3 118.6(9) . . ?
C4 C3 C2 120.4(9) . . ?
C3 C4 C5 120.3(8) . . ?
C4 C5 C6 120.1(9) . . ?
C1 C6 C5 118.9(8) . . ?
C1 C6 C7 121.2(7) . . ?
C5 C6 C7 119.9(8) . . ?
N1 C7 C8 106.0(8) . . ?
N1 C7 C6 123.1(8) . . ?
C8 C7 C6 130.9(7) . . ?
C7 C8 C9 108.2(7) . . ?
C7 C8 Cl1 125.1(7) . . ?
C9 C8 Cl1 126.6(7) . . ?
N2 C9 C8 105.4(8) . . ?
N2 C9 C10 126.1(8) . . ?
C8 C9 C10 128.2(8) . . ?
C11 C10 C15 117.3(9) . . ?
C11 C10 C9 121.4(9) . . ?
C15 C10 C9 121.1(9) . . ?
C12 C11 C10 120.7(10) . . ?
C13 C12 C11 121.5(11) . . ?
C12 C13 C14 119.8(11) . . ?
C13 C14 C15 119.9(11) . . ?
C14 C15 C10 120.7(10) . . ?
C17 C16 C21 119.4(9) . . ?
C16 C17 C18 120.2(10) . . ?
C19 C18 C17 120.3(11) . . ?
C18 C19 C20 119.7(11) . . ?
C21 C20 C19 119.9(10) . . ?
C20 C21 C16 120.4(9) . . ?
C20 C21 C22 120.0(9) . . ?
C16 C21 C22 119.6(9) . . ?
N3 C22 C23 105.7(8) . . ?
N3 C22 C21 121.7(7) . . ?
C23 C22 C21 132.6(8) . . ?
C24 C23 C22 108.9(8) . . ?
C24 C23 Cl2 126.5(7) . . ?
C22 C23 Cl2 124.5(8) . . ?
N4 C24 C23 106.3(7) . . ?
N4 C24 C25 124.8(8) . . ?
C23 C24 C25 128.8(8) . . ?
C26 C25 C30 117.4(8) . . ?
C26 C25 C24 121.2(8) . . ?
C30 C25 C24 121.3(8) . . ?
C25 C26 C27 121.8(10) . . ?
C28 C27 C26 119.7(10) . . ?
C27 C28 C29 120.2(9) . . ?
C30 C29 C28 118.4(10) . . ?
C29 C30 C25 122.5(8) . . ?
C32 C31 C36 117.2(9) . . ?
C33 C32 C31 121.3(9) . . ?
C32 C33 C34 121.2(9) . . ?
C35 C34 C33 119.4(10) . . ?
C36 C35 C34 120.3(10) . . ?
C35 C36 C31 120.6(8) . . ?
C35 C36 C37 121.2(8) . . ?
C31 C36 C37 118.2(8) . . ?
N5 C37 C38 108.3(7) . . ?
N5 C37 C36 122.4(8) . . ?
C38 C37 C36 129.2(8) . . ?
C37 C38 C39 107.0(8) . . ?
C37 C38 Cl3 126.6(6) . . ?
C39 C38 Cl3 126.4(7) . . ?
N6 C39 C38 106.5(7) . . ?
N6 C39 C40 125.7(8) . . ?
C38 C39 C40 127.8(8) . . ?
C41 C40 C45 119.2(8) . . ?
C41 C40 C39 120.8(8) . . ?
C45 C40 C39 120.0(9) . . ?
C40 C41 C42 121.3(9) . . ?
C41 C42 C43 120.4(10) . . ?
C42 C43 C44 118.8(9) . . ?
C43 C44 C45 121.9(9) . . ?
C44 C45 C40 118.2(9) . . ?
Cl5 C46 Cl4 110.8(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.51
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.236
_database_code_depnum_ccdc_archive 'CCDC 978757'
#######################################################################
#
#                 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_Au-IPh2pz

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H30 Au3 I3 N6'
_chemical_formula_weight         1626.35

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.567(3)
_cell_length_b                   28.956(6)
_cell_length_c                   10.803(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.74(3)
_cell_angle_gamma                90.00
_cell_volume                     4444.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10468
_cell_measurement_theta_min      1.5964
_cell_measurement_theta_max      27.7692

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2952
_exptl_absorpt_coefficient_mu    12.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3956
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49687
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         27.81
_reflns_number_total             10424
_reflns_number_gt                8711
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0812P)²+49.5910P] 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         10424
_refine_ls_number_parameters     502
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2296
_refine_ls_wR_factor_gt          0.2154
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_restrained_S_all      1.237
_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
Au1 Au 0.61269(5) 0.12897(2) 0.53179(6) 0.04036(19) Uani 1 1 d . . .
Au2 Au 0.39138(5) 0.16276(2) 0.41054(6) 0.03954(19) Uani 1 1 d . . .
Au3 Au 0.45948(5) 0.05877(2) 0.32420(6) 0.04046(19) Uani 1 1 d . . .
N1 N 0.5667(11) 0.1900(4) 0.5914(13) 0.040(3) Uani 1 1 d . . .
N2 N 0.4856(9) 0.2072(5) 0.5155(13) 0.037(3) Uani 1 1 d . . .
N3 N 0.2943(10) 0.1191(5) 0.3099(13) 0.041(3) Uani 1 1 d . . .
N4 N 0.3242(9) 0.0786(4) 0.2665(13) 0.038(3) Uani 1 1 d . . .
N5 N 0.5957(11) 0.0413(5) 0.3862(13) 0.043(4) Uani 1 1 d . . .
N6 N 0.6588(11) 0.0718(5) 0.4606(15) 0.049(4) Uani 1 1 d . . .
C1 C 0.6098(11) 0.2219(6) 0.6767(14) 0.039(4) Uani 1 1 d . . .
C2 C 0.5505(13) 0.2609(6) 0.6478(15) 0.042(4) Uani 1 1 d . . .
C3 C 0.4729(11) 0.2509(5) 0.5479(14) 0.034(3) Uani 1 1 d . . .
C4 C 0.2006(11) 0.1241(5) 0.2683(15) 0.035(3) Uani 1 1 d . . .
C5 C 0.1653(12) 0.0851(6) 0.1939(17) 0.043(4) Uani 1 1 d . . .
C6 C 0.2443(12) 0.0572(6) 0.1948(15) 0.040(4) Uani 1 1 d . . .
C7 C 0.6446(13) 0.0035(6) 0.3626(17) 0.044(4) Uani 1 1 d . . .
C8 C 0.7367(13) 0.0090(6) 0.4249(17) 0.043(4) Uani 1 1 d . . .
C9 C 0.7455(12) 0.0533(6) 0.4845(17) 0.043(4) Uani 1 1 d . . .
C10 C 0.6908(11) 0.2130(6) 0.7770(16) 0.038(4) Uani 1 1 d . . .
C11 C 0.7691(13) 0.1903(8) 0.754(2) 0.057(5) Uani 1 1 d . . .
H11 H 0.7714 0.1822 0.6713 0.069 Uiso 1 1 calc R . .
C12 C 0.8457(16) 0.1793(8) 0.856(2) 0.075(8) Uani 1 1 d . . .
H12 H 0.8985 0.1645 0.8397 0.090 Uiso 1 1 calc R . .
C13 C 0.8419(15) 0.1905(8) 0.977(2) 0.063(6) Uani 1 1 d . . .
H13 H 0.8913 0.1828 1.0440 0.075 Uiso 1 1 calc R . .
C14 C 0.7646(16) 0.2132(8) 0.9984(19) 0.064(6) Uani 1 1 d . . .
H14 H 0.7620 0.2205 1.0815 0.076 Uiso 1 1 calc R . .
C15 C 0.6894(14) 0.2259(7) 0.9002(17) 0.055(5) Uani 1 1 d . . .
H15 H 0.6391 0.2427 0.9171 0.066 Uiso 1 1 calc R . .
C16 C 0.3967(8) 0.2797(4) 0.4787(11) 0.047(4) Uani 1 1 d G . .
C17 C 0.3463(9) 0.3089(4) 0.5415(9) 0.053(5) Uani 1 1 d G . .
H17 H 0.3614 0.3105 0.6296 0.063 Uiso 1 1 calc R . .
C18 C 0.2734(9) 0.3356(5) 0.4726(13) 0.061(5) Uani 1 1 d GU . .
H18 H 0.2397 0.3551 0.5146 0.073 Uiso 1 1 calc R . .
C19 C 0.2509(9) 0.3331(5) 0.3408(13) 0.080(7) Uani 1 1 d GU . .
H19 H 0.2021 0.3510 0.2947 0.096 Uiso 1 1 calc R . .
C20 C 0.3013(10) 0.3040(5) 0.2780(9) 0.071(6) Uani 1 1 d G . .
H20 H 0.2862 0.3024 0.1899 0.086 Uiso 1 1 calc R . .
C21 C 0.3742(9) 0.2773(4) 0.3469(11) 0.056(5) Uani 1 1 d G . .
H21 H 0.4079 0.2577 0.3049 0.067 Uiso 1 1 calc R . .
C22 C 0.1508(12) 0.1649(6) 0.3049(17) 0.043(4) Uani 1 1 d . . .
C23 C 0.1681(14) 0.1789(8) 0.4295(18) 0.060(6) Uani 1 1 d . . .
H23 H 0.2085 0.1621 0.4920 0.072 Uiso 1 1 calc R . .
C24 C 0.1241(16) 0.2188(9) 0.461(2) 0.077(8) Uani 1 1 d . . .
H24 H 0.1365 0.2286 0.5447 0.093 Uiso 1 1 calc R . .
C25 C 0.0639(17) 0.2434(8) 0.372(3) 0.080(8) Uani 1 1 d . . .
H25 H 0.0347 0.2695 0.3954 0.096 Uiso 1 1 calc R . .
C26 C 0.0456(16) 0.2302(7) 0.246(2) 0.066(6) Uani 1 1 d . . .
H26 H 0.0056 0.2477 0.1852 0.079 Uiso 1 1 calc R . .
C27 C 0.0879(16) 0.1897(7) 0.2111(19) 0.064(6) Uani 1 1 d . . .
H27 H 0.0742 0.1797 0.1272 0.076 Uiso 1 1 calc R . .
C28 C 0.2530(12) 0.0129(6) 0.130(2) 0.049(5) Uani 1 1 d . . .
C29 C 0.2187(16) 0.0077(7) -0.0013(19) 0.061(6) Uani 1 1 d . . .
H29 H 0.1969 0.0336 -0.0499 0.073 Uiso 1 1 calc R . .
C30 C 0.2161(16) -0.0345(8) -0.060(2) 0.074(7) Uani 1 1 d . . .
H30 H 0.1848 -0.0382 -0.1444 0.089 Uiso 1 1 calc R . .
C31 C 0.261(2) -0.0716(8) 0.009(3) 0.081(8) Uani 1 1 d . . .
H31 H 0.2652 -0.0995 -0.0315 0.098 Uiso 1 1 calc R . .
C32 C 0.2991(19) -0.0683(7) 0.132(3) 0.080(8) Uani 1 1 d . . .
H32 H 0.3267 -0.0941 0.1767 0.096 Uiso 1 1 calc R . .
C33 C 0.2978(15) -0.0255(6) 0.196(2) 0.055(5) Uani 1 1 d . . .
H33 H 0.3265 -0.0229 0.2818 0.067 Uiso 1 1 calc R . .
C34 C 0.5987(13) -0.0336(7) 0.2761(19) 0.051(5) Uani 1 1 d . . .
C35 C 0.5830(19) -0.0279(9) 0.145(2) 0.073(7) Uani 1 1 d . . .
H35 H 0.5950 0.0007 0.1128 0.088 Uiso 1 1 calc R . .
C36 C 0.550(2) -0.0637(8) 0.061(2) 0.075(7) Uani 1 1 d . . .
H36 H 0.5447 -0.0603 -0.0260 0.090 Uiso 1 1 calc R . .
C37 C 0.5247(19) -0.1046(9) 0.111(2) 0.077(7) Uani 1 1 d . . .
H37 H 0.4960 -0.1277 0.0563 0.093 Uiso 1 1 calc R . .
C38 C 0.541(2) -0.1117(7) 0.239(3) 0.083(8) Uani 1 1 d . . .
H38 H 0.5277 -0.1402 0.2705 0.100 Uiso 1 1 calc R . .
C39 C 0.578(2) -0.0767(8) 0.3221(19) 0.080(8) Uani 1 1 d . . .
H39 H 0.5891 -0.0818 0.4091 0.096 Uiso 1 1 calc R . .
C40 C 0.8309(13) 0.0797(7) 0.5453(19) 0.051(5) Uani 1 1 d . . .
C41 C 0.8936(16) 0.0633(9) 0.657(2) 0.071(7) Uani 1 1 d . . .
H41 H 0.8819 0.0364 0.6979 0.085 Uiso 1 1 calc R . .
C42 C 0.9758(18) 0.0910(9) 0.701(2) 0.076(7) Uani 1 1 d U . .
H42 H 1.0200 0.0814 0.7724 0.091 Uiso 1 1 calc R . .
C43 C 0.991(2) 0.1313(10) 0.641(3) 0.090(8) Uani 1 1 d U . .
H43 H 1.0450 0.1485 0.6733 0.109 Uiso 1 1 calc R . .
C44 C 0.929(2) 0.1465(10) 0.536(4) 0.106(11) Uani 1 1 d . . .
H44 H 0.9400 0.1738 0.4970 0.127 Uiso 1 1 calc R . .
C45 C 0.8500(18) 0.1211(9) 0.489(3) 0.083(8) Uani 1 1 d . . .
H45 H 0.8075 0.1317 0.4175 0.099 Uiso 1 1 calc R . .
I1 I 0.58614(10) 0.32765(4) 0.72377(12) 0.0533(3) Uani 1 1 d . . .
I2 I 0.02796(10) 0.06901(5) 0.11547(16) 0.0686(4) Uani 1 1 d . . .
I3 I 0.84730(12) -0.03672(6) 0.42111(18) 0.0796(5) Uani 1 1 d . . .


_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
Au1 N6 2.003(15) . ?
Au1 N1 2.045(13) . ?
Au1 Au2 3.3471(13) . ?
Au2 N3 2.025(14) . ?
Au2 N2 2.034(13) . ?
Au2 Au3 3.3658(11) . ?
Au3 N5 2.015(15) . ?
Au3 N4 2.015(13) . ?
N1 C1 1.36(2) . ?
N1 N2 1.374(18) . ?
N2 C3 1.338(19) . ?
N3 C4 1.35(2) . ?
N3 N4 1.369(18) . ?
N4 C6 1.394(19) . ?
N5 C7 1.36(2) . ?
N5 N6 1.394(19) . ?
N6 C9 1.34(2) . ?
C1 C2 1.41(2) . ?
C1 C10 1.44(2) . ?
C2 C3 1.41(2) . ?
C2 I1 2.118(16) . ?
C3 C16 1.456(18) . ?
C4 C5 1.41(2) . ?
C4 C22 1.48(2) . ?
C5 C6 1.41(2) . ?
C5 I2 2.047(16) . ?
C6 C28 1.48(2) . ?
C7 C8 1.37(2) . ?
C7 C34 1.48(3) . ?
C8 C9 1.43(2) . ?
C8 I3 2.092(16) . ?
C9 C40 1.48(2) . ?
C10 C11 1.39(2) . ?
C10 C15 1.39(2) . ?
C11 C12 1.42(3) . ?
C12 C13 1.36(3) . ?
C13 C14 1.37(3) . ?
C14 C15 1.40(2) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C22 C23 1.37(2) . ?
C22 C27 1.40(2) . ?
C23 C24 1.40(3) . ?
C24 C25 1.35(3) . ?
C25 C26 1.38(3) . ?
C26 C27 1.42(3) . ?
C28 C29 1.40(3) . ?
C28 C33 1.40(3) . ?
C29 C30 1.37(3) . ?
C30 C31 1.39(3) . ?
C31 C32 1.32(3) . ?
C32 C33 1.42(3) . ?
C34 C35 1.39(3) . ?
C34 C39 1.40(3) . ?
C35 C36 1.39(3) . ?
C36 C37 1.38(3) . ?
C37 C38 1.37(3) . ?
C38 C39 1.38(3) . ?
C40 C45 1.40(3) . ?
C40 C41 1.42(3) . ?
C41 C42 1.43(3) . ?
C42 C43 1.38(4) . ?
C43 C44 1.36(4) . ?
C44 C45 1.36(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
N6 Au1 N1 175.4(6) . . ?
N6 Au1 Au2 117.8(4) . . ?
N1 Au1 Au2 61.1(4) . . ?
N3 Au2 N2 178.0(6) . . ?
N3 Au2 Au1 121.7(4) . . ?
N2 Au2 Au1 59.6(4) . . ?
N3 Au2 Au3 60.4(4) . . ?
N2 Au2 Au3 121.1(4) . . ?
Au1 Au2 Au3 61.95(2) . . ?
N5 Au3 N4 177.7(5) . . ?
N5 Au3 Au2 117.5(4) . . ?
N4 Au3 Au2 60.2(4) . . ?
C1 N1 N2 111.6(13) . . ?
C1 N1 Au1 131.9(12) . . ?
N2 N1 Au1 115.0(9) . . ?
C3 N2 N1 109.6(12) . . ?
C3 N2 Au2 129.0(11) . . ?
N1 N2 Au2 119.4(10) . . ?
C4 N3 N4 110.7(12) . . ?
C4 N3 Au2 130.4(11) . . ?
N4 N3 Au2 118.7(10) . . ?
N3 N4 C6 106.3(13) . . ?
N3 N4 Au3 120.1(10) . . ?
C6 N4 Au3 133.2(11) . . ?
C7 N5 N6 108.2(14) . . ?
C7 N5 Au3 131.1(11) . . ?
N6 N5 Au3 120.5(11) . . ?
C9 N6 N5 109.3(14) . . ?
C9 N6 Au1 129.5(12) . . ?
N5 N6 Au1 120.7(11) . . ?
N1 C1 C2 103.0(13) . . ?
N1 C1 C10 124.7(16) . . ?
C2 C1 C10 132.0(16) . . ?
C3 C2 C1 110.6(15) . . ?
C3 C2 I1 124.8(12) . . ?
C1 C2 I1 123.9(12) . . ?
N2 C3 C2 105.1(14) . . ?
N2 C3 C16 122.8(13) . . ?
C2 C3 C16 131.9(14) . . ?
N3 C4 C5 108.6(14) . . ?
N3 C4 C22 121.0(14) . . ?
C5 C4 C22 130.4(15) . . ?
C6 C5 C4 105.1(14) . . ?
C6 C5 I2 126.5(12) . . ?
C4 C5 I2 128.1(13) . . ?
N4 C6 C5 109.3(14) . . ?
N4 C6 C28 120.0(14) . . ?
C5 C6 C28 130.6(15) . . ?
N5 C7 C8 108.1(15) . . ?
N5 C7 C34 121.3(15) . . ?
C8 C7 C34 130.5(16) . . ?
C7 C8 C9 107.8(15) . . ?
C7 C8 I3 126.2(13) . . ?
C9 C8 I3 125.8(13) . . ?
N6 C9 C8 106.5(15) . . ?
N6 C9 C40 122.8(15) . . ?
C8 C9 C40 130.1(15) . . ?
C11 C10 C15 119.2(16) . . ?
C11 C10 C1 121.3(16) . . ?
C15 C10 C1 119.4(16) . . ?
C10 C11 C12 120(2) . . ?
C13 C12 C11 120(2) . . ?
C12 C13 C14 119(2) . . ?
C13 C14 C15 122(2) . . ?
C10 C15 C14 118.9(18) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C3 121.4(10) . . ?
C21 C16 C3 118.5(10) . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C16 120.0 . . ?
C23 C22 C27 120.3(19) . . ?
C23 C22 C4 120.1(17) . . ?
C27 C22 C4 119.6(16) . . ?
C22 C23 C24 119(2) . . ?
C25 C24 C23 122(2) . . ?
C24 C25 C26 120.4(19) . . ?
C25 C26 C27 120(2) . . ?
C22 C27 C26 118.8(19) . . ?
C29 C28 C33 117.0(18) . . ?
C29 C28 C6 121.5(17) . . ?
C33 C28 C6 121.4(18) . . ?
C30 C29 C28 122(2) . . ?
C29 C30 C31 118(2) . . ?
C32 C31 C30 122(2) . . ?
C31 C32 C33 120(2) . . ?
C28 C33 C32 120(2) . . ?
C35 C34 C39 118(2) . . ?
C35 C34 C7 120.3(19) . . ?
C39 C34 C7 121.6(18) . . ?
C34 C35 C36 122(2) . . ?
C37 C36 C35 118(2) . . ?
C38 C37 C36 121(2) . . ?
C37 C38 C39 120(2) . . ?
C38 C39 C34 120(2) . . ?
C45 C40 C41 120(2) . . ?
C45 C40 C9 118.5(19) . . ?
C41 C40 C9 121(2) . . ?
C40 C41 C42 115(2) . . ?
C43 C42 C41 122(3) . . ?
C44 C43 C42 121(3) . . ?
C43 C44 C45 119(3) . . ?
C44 C45 C40 122(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.81
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.906
_refine_diff_density_min         -3.092
_refine_diff_density_rms         0.564
_database_code_depnum_ccdc_archive 'CCDC 978758'
