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


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#                                CCDC 
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# 
#  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. 
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#  fide research purposes only. It may contain copyright material 
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data_ES152
_database_code_depnum_ccdc_archive 'CCDC 924317'
#TrackingRef '17705_web_deposit_cif_file_0_FabianMohr_1360744368.ES152.cif'
_audit_creation_date             
;
'Wed Oct 06 15:26:26 2010'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 Au Cl N2'
_chemical_formula_sum            'C19 H16 Au Cl N2'
_chemical_formula_weight         504.75
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H14N2Au1Cl1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-x, -y, z+1/2'
2 '-x+1/2, y, z+1/2'
3 'x, y, z'
4 'x+1/2, -y, z'
_cell_length_a                   12.8493(4)
_cell_length_b                   6.2192(2)
_cell_length_c                   20.5103(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1639.02(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.1629
_cell_measurement_theta_min      2.9735
_exptl_absorpt_coefficient_mu    9.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.1613
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4437
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.1629
_diffrn_reflns_theta_min         2.9735
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -71.00 -40.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 179.0000 90.0000 31
#__ type_ start__ end____ width___ exp.time_
2 omega -61.00 1.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 -37.0000 60.0000 62
#__ type_ start__ end____ width___ exp.time_
3 omega -63.00 -22.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 -37.0000 0.0000 41
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0326045000
_diffrn_orient_matrix_UB_12      -0.0750583000
_diffrn_orient_matrix_UB_13      0.0161251000
_diffrn_orient_matrix_UB_21      0.0444862000
_diffrn_orient_matrix_UB_22      -0.0588378000
_diffrn_orient_matrix_UB_23      0.0100376000
_diffrn_orient_matrix_UB_31      0.0027921000
_diffrn_orient_matrix_UB_32      0.0623546000
_diffrn_orient_matrix_UB_33      0.0289189000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1893
_reflns_number_total             2532
_reflns_odcompleteness_completeness 67.26
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.362
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2532
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.27858(3) -0.25518(7) 0.37117(9) 0.01765(15) Uani 1 1 d . . .
Cl1 Cl 0.3692(2) -0.5553(5) 0.33880(16) 0.0249(7) Uani 1 1 d . . .
C1 C 0.2020(10) 0.0090(19) 0.3987(6) 0.0174(19) Uani 1 1 d . . .
N2 N 0.2333(8) 0.1426(17) 0.4469(5) 0.016(2) Uani 1 1 d . . .
C4 C 0.0580(12) 0.001(2) 0.3189(7) 0.039(4) Uani 1 1 d . . .
H4A H 0.0926 0.0262 0.2770 0.058 Uiso 1 1 calc R . .
H4B H -0.0116 0.0652 0.3181 0.058 Uiso 1 1 calc R . .
H4C H 0.0521 -0.1543 0.3264 0.058 Uiso 1 1 calc R . .
C3 C 0.1650(10) 0.312(2) 0.4502(6) 0.0174(19) Uani 1 1 d . . .
H3 H 0.1677 0.4272 0.4807 0.021 Uiso 1 1 calc R . .
C19 C 0.2506(12) 0.058(2) 0.5979(6) 0.020(3) Uani 1 1 d . . .
C7 C 0.3620(10) 0.374(2) 0.5805(6) 0.020(3) Uani 1 1 d . . .
C6 C 0.3136(11) 0.187(2) 0.5565(6) 0.020(3) Uani 1 1 d . . .
C5 C 0.3260(10) 0.117(2) 0.4877(6) 0.022(3) Uani 1 1 d . . .
H5A H 0.3835 0.2011 0.4680 0.027 Uiso 1 1 calc R . .
H5B H 0.3468 -0.0358 0.4873 0.027 Uiso 1 1 calc R . .
C15 C 0.1835(12) -0.028(2) 0.7079(6) 0.029(3) Uani 1 1 d . . .
H15 H 0.1770 0.0083 0.7527 0.035 Uiso 1 1 calc R . .
C16 C 0.1376(13) -0.205(2) 0.6865(7) 0.029(4) Uani 1 1 d . . .
H16 H 0.1010 -0.2959 0.7157 0.035 Uiso 1 1 calc R . .
C2 C 0.0952(12) 0.287(2) 0.4040(6) 0.023(3) Uani 1 1 d . . .
H2 H 0.0387 0.3810 0.3945 0.027 Uiso 1 1 calc R . .
C17 C 0.1440(11) -0.2563(19) 0.6191(7) 0.023(3) Uani 1 1 d . . .
H17 H 0.1090 -0.3806 0.6035 0.027 Uiso 1 1 calc R . .
N1 N 0.1199(7) 0.0993(15) 0.3718(6) 0.021(2) Uani 1 1 d . . .
C18 C 0.1977(11) -0.135(2) 0.5770(6) 0.023(3) Uani 1 1 d . . .
H18 H 0.2011 -0.1761 0.5325 0.027 Uiso 1 1 calc R . .
C9 C 0.4671(11) 0.695(2) 0.5681(8) 0.029(3) Uani 1 1 d . . .
H9 H 0.5060 0.7878 0.5407 0.035 Uiso 1 1 calc R . .
C8 C 0.4192(10) 0.521(2) 0.5430(6) 0.022(3) Uani 1 1 d . . .
H8 H 0.4246 0.4961 0.4974 0.026 Uiso 1 1 calc R . .
C10 C 0.4590(12) 0.738(2) 0.6358(9) 0.033(4) Uani 1 1 d . . .
H10 H 0.4923 0.8615 0.6535 0.039 Uiso 1 1 calc R . .
C13 C 0.2941(12) 0.295(2) 0.6910(7) 0.024(3) Uani 1 1 d . . .
H13 H 0.2885 0.3298 0.7359 0.029 Uiso 1 1 calc R . .
C14 C 0.2420(11) 0.111(2) 0.6666(7) 0.023(3) Uani 1 1 d . . .
C12 C 0.3526(10) 0.423(2) 0.6507(6) 0.022(3) Uani 1 1 d . . .
C11 C 0.4049(10) 0.607(2) 0.6749(7) 0.026(3) Uani 1 1 d . . .
H11 H 0.4014 0.6388 0.7202 0.031 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.0222(2) 0.0179(2) 0.0129(2) -0.0017(3) -0.0007(4) -0.00025(19)
Cl1 0.0316(15) 0.0199(15) 0.0234(14) -0.0049(15) -0.0021(17) 0.0029(14)
C1 0.025(5) 0.016(4) 0.011(4) -0.007(4) -0.001(4) -0.006(4)
N2 0.019(5) 0.015(6) 0.015(5) -0.001(5) 0.004(5) 0.004(5)
C4 0.034(8) 0.042(9) 0.040(9) -0.014(7) -0.015(8) -0.008(8)
C3 0.025(5) 0.016(4) 0.011(4) -0.007(4) -0.001(4) -0.006(4)
C19 0.014(5) 0.028(7) 0.017(7) -0.004(6) -0.002(6) 0.007(6)
C7 0.016(6) 0.025(7) 0.018(6) 0.001(6) -0.004(6) 0.001(6)
C6 0.025(7) 0.024(7) 0.011(6) 0.002(6) -0.008(6) 0.005(6)
C5 0.024(7) 0.021(7) 0.021(7) -0.003(6) -0.004(6) -0.001(6)
C15 0.036(8) 0.043(9) 0.007(6) 0.005(7) -0.002(6) -0.004(7)
C16 0.043(9) 0.020(7) 0.024(8) 0.012(6) 0.003(8) 0.006(7)
C2 0.028(7) 0.033(7) 0.008(6) 0.003(6) 0.001(6) 0.008(6)
C17 0.024(7) 0.022(8) 0.022(8) 0.007(6) -0.001(7) -0.002(6)
N1 0.021(5) 0.026(5) 0.015(4) -0.005(7) 0.001(6) 0.002(4)
C18 0.042(8) 0.014(6) 0.013(6) 0.007(6) -0.011(6) -0.010(6)
C9 0.018(7) 0.029(7) 0.040(9) -0.005(7) 0.006(7) 0.001(6)
C8 0.021(6) 0.023(7) 0.023(7) -0.008(6) 0.002(6) 0.006(6)
C10 0.027(8) 0.027(9) 0.045(10) -0.017(7) -0.013(8) 0.012(6)
C13 0.028(8) 0.034(8) 0.011(6) -0.001(6) 0.006(6) 0.009(7)
C14 0.023(7) 0.024(8) 0.023(7) 0.010(7) 0.002(7) 0.005(7)
C12 0.020(6) 0.025(7) 0.019(6) -0.004(6) 0.009(6) 0.003(6)
C11 0.019(6) 0.030(8) 0.028(7) -0.010(7) -0.001(6) 0.012(6)
_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 Cl1 2.298(3) . ?
Au1 C1 1.997(12) . ?
C1 N2 1.353(15) . ?
C1 N1 1.317(15) . ?
N2 C3 1.373(17) . ?
N2 C5 1.464(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 N1 1.477(17) . ?
C3 H3 0.9500 . ?
C3 C2 1.314(18) . ?
C19 C6 1.42(2) . ?
C19 C18 1.440(19) . ?
C19 C14 1.453(19) . ?
C7 C6 1.409(19) . ?
C7 C8 1.402(18) . ?
C7 C12 1.478(17) . ?
C6 C5 1.483(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.323(18) . ?
C15 C14 1.422(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.42(2) . ?
C2 H2 0.9500 . ?
C2 N1 1.381(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.340(18) . ?
C18 H18 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.347(18) . ?
C9 C10 1.42(2) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.34(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.42(2) . ?
C13 C12 1.372(19) . ?
C12 C11 1.419(19) . ?
C11 H11 0.9500 . ?
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
C1 Au1 Cl1 178.9(4) . . ?
C1 N2 C3 108.5(10) . . ?
C1 N2 C5 126.4(10) . . ?
C1 N1 C4 124.2(11) . . ?
C1 N1 C2 110.1(11) . . ?
N2 C1 Au1 124.4(9) . . ?
N2 C3 H3 125.9 . . ?
N2 C5 C6 115.2(11) . . ?
N2 C5 H5A 108.5 . . ?
N2 C5 H5B 108.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 N2 C5 125.0(10) . . ?
C3 C2 H2 126.6 . . ?
C3 C2 N1 106.7(12) . . ?
C19 C6 C5 117.8(12) . . ?
C19 C18 H18 119.3 . . ?
C7 C6 C19 120.6(12) . . ?
C7 C6 C5 121.6(12) . . ?
C7 C8 H8 118.2 . . ?
C6 C19 C18 124.1(12) . . ?
C6 C19 C14 119.7(13) . . ?
C6 C7 C12 118.3(12) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(14) . . ?
C15 C14 C19 118.8(13) . . ?
C16 C15 H15 118.6 . . ?
C16 C15 C14 122.8(13) . . ?
C16 C17 H17 119.0 . . ?
C2 C3 N2 108.1(11) . . ?
C2 C3 H3 125.9 . . ?
C2 N1 C4 125.4(11) . . ?
C17 C16 H16 120.5 . . ?
C17 C18 C19 121.4(13) . . ?
C17 C18 H18 119.3 . . ?
N1 C1 Au1 128.8(9) . . ?
N1 C1 N2 106.5(10) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
N1 C2 H2 126.6 . . ?
C18 C19 C14 116.1(12) . . ?
C18 C17 C16 121.9(13) . . ?
C18 C17 H17 119.0 . . ?
C9 C8 C7 123.6(13) . . ?
C9 C8 H8 118.2 . . ?
C9 C10 H10 119.7 . . ?
C8 C7 C6 125.4(12) . . ?
C8 C7 C12 116.3(11) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(14) . . ?
C10 C9 H9 120.2 . . ?
C10 C11 C12 121.9(13) . . ?
C10 C11 H11 119.0 . . ?
C13 C14 C19 119.2(13) . . ?
C13 C14 C15 122.0(13) . . ?
C13 C12 C7 120.7(12) . . ?
C13 C12 C11 121.3(12) . . ?
C14 C15 H15 118.6 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(13) . . ?
C12 C11 H11 119.0 . . ?
C11 C10 C9 120.6(13) . . ?
C11 C10 H10 119.7 . . ?
C11 C12 C7 118.0(12) . . ?


data_FMANCARBAG
_database_code_depnum_ccdc_archive 'CCDC 924318'
_audit_creation_method           SHELXL-97
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H34 Ag2 Cl4 N4'
_chemical_formula_weight         916.24
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'x, y, z'
'-x, y+1/2, -z+1/2'
'x, -y-1/2, z-1/2'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2010(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.70626(17)
_cell_length_b                   10.58915(16)
_cell_length_c                   28.8363(4)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    149.9
_cell_measurement_theta_max      29.2749
_cell_measurement_theta_min      3.2105
_cell_volume                     3564.93(9)
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_F_000             1832
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_special_details           ?
_diffrn_ambient_temperature      149.9
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
1 omega -85.00 6.00 1.0000 107.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 -37.0000 -180.0000 91
2 omega -89.00 27.00 1.0000 107.0000
omega____ theta____ kappa____ phi______ frames
- -19.6194 0.0000 30.0000 116
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.054901
_diffrn_orient_matrix_UB_12      0.0134363
_diffrn_orient_matrix_UB_13      -0.0076636
_diffrn_orient_matrix_UB_21      -0.0127024
_diffrn_orient_matrix_UB_22      -0.037809
_diffrn_orient_matrix_UB_23      -0.0200281
_diffrn_orient_matrix_UB_31      -0.022691
_diffrn_orient_matrix_UB_32      0.0536434
_diffrn_orient_matrix_UB_33      -0.0121852
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14721
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6874
_reflns_number_total             8184
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material  
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.103
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0413
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0996
_refine_ls_weighting_details     
;
calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+8.5855P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.48580(2) 0.44970(3) 0.230030(9) 0.01958(7) Uani 1 1 d . . .
Ag2 Ag 0.43144(3) 0.70713(3) 0.242878(12) 0.03845(10) Uani 1 1 d . . .
Cl2 Cl 0.48648(9) 0.65601(10) 0.32159(4) 0.0368(2) Uani 1 1 d . . .
Cl1 Cl 0.38163(9) 0.75891(10) 0.16486(4) 0.0380(2) Uani 1 1 d . . .
N4 N 0.2584(2) 0.3701(3) 0.27685(9) 0.0172(6) Uani 1 1 d . . .
N1 N 0.6668(2) 0.4904(3) 0.15966(9) 0.0162(5) Uani 1 1 d . . .
N2 N 0.7478(2) 0.5160(3) 0.22756(9) 0.0170(6) Uani 1 1 d . . .
C2 C 0.3147(3) 0.4043(3) 0.23973(11) 0.0169(6) Uani 1 1 d . . .
C9 C 0.5752(3) 0.4667(4) 0.12197(11) 0.0210(7) Uani 1 1 d . . .
H9B H 0.5130 0.5289 0.1249 0.025 Uiso 1 1 calc R . .
H9A H 0.5428 0.3816 0.1264 0.025 Uiso 1 1 calc R . .
N3 N 0.2335(2) 0.4006(3) 0.20384(9) 0.0158(5) Uani 1 1 d . . .
C10 C 0.2599(3) 0.4339(4) 0.15597(11) 0.0234(8) Uani 1 1 d . . .
H10A H 0.3250 0.3818 0.1471 0.028 Uiso 1 1 calc R . .
H10B H 0.2839 0.5235 0.1553 0.028 Uiso 1 1 calc R . .
C43 C 0.1414(3) 0.2921(4) 0.10193(11) 0.0252(8) Uani 1 1 d . . .
C20 C 0.6155(3) 0.4751(4) 0.07379(11) 0.0211(7) Uani 1 1 d . . .
C4 C 0.8309(3) 0.5313(3) 0.19676(12) 0.0215(7) Uani 1 1 d . . .
H4 H 0.9094 0.5497 0.2043 0.026 Uiso 1 1 calc R . .
C31 C 0.0880(3) 0.5160(4) 0.10686(12) 0.0241(8) Uani 1 1 d . . .
C5 C 0.1293(3) 0.3641(3) 0.21822(12) 0.0194(7) Uani 1 1 d . . .
H5 H 0.0599 0.3544 0.1993 0.023 Uiso 1 1 calc R . .
C27 C 0.6689(3) 0.4864(6) -0.01925(13) 0.0422(12) Uani 1 1 d . . .
H27 H 0.6855 0.4899 -0.0510 0.051 Uiso 1 1 calc R . .
C6 C 0.1447(3) 0.3447(3) 0.26441(12) 0.0201(7) Uani 1 1 d . . .
H6 H 0.0884 0.3187 0.2845 0.024 Uiso 1 1 calc R . .
C42 C 0.2082(3) 0.1851(4) 0.11589(12) 0.0286(8) Uani 1 1 d . . .
H42 H 0.2702 0.1949 0.1388 0.034 Uiso 1 1 calc R . .
C30 C 0.1598(3) 0.4144(4) 0.12089(11) 0.0228(8) Uani 1 1 d . . .
C33 C 0.6528(3) 0.3659(4) 0.05187(12) 0.0253(8) Uani 1 1 d . . .
C7 C 0.7669(3) 0.5261(4) 0.27811(11) 0.0244(8) Uani 1 1 d . . .
H7A H 0.6935 0.5392 0.2917 0.037 Uiso 1 1 calc R . .
H7C H 0.8177 0.5978 0.2860 0.037 Uiso 1 1 calc R . .
H7B H 0.8024 0.4482 0.2906 0.037 Uiso 1 1 calc R . .
C3 C 0.7799(3) 0.5154(3) 0.15378(12) 0.0212(7) Uani 1 1 d . . .
H3 H 0.8151 0.5205 0.1252 0.025 Uiso 1 1 calc R . .
C36 C -0.0019(3) 0.4961(4) 0.07083(12) 0.0303(9) Uani 1 1 d . . .
C32 C 0.0996(4) 0.6394(4) 0.12662(14) 0.0326(9) Uani 1 1 d . . .
H32 H 0.1579 0.6552 0.1506 0.039 Uiso 1 1 calc R . .
C39 C 0.0294(4) 0.1498(5) 0.04830(14) 0.0408(11) Uani 1 1 d . . .
H39 H -0.0307 0.1371 0.0248 0.049 Uiso 1 1 calc R . .
C37 C -0.0181(3) 0.3753(5) 0.05216(12) 0.0331(10) Uani 1 1 d . . .
H37 H -0.0775 0.3626 0.0284 0.040 Uiso 1 1 calc R . .
C41 C 0.1858(4) 0.0688(4) 0.09744(15) 0.0372(10) Uani 1 1 d . . .
H41 H 0.2321 -0.0010 0.1076 0.045 Uiso 1 1 calc R . .
C38 C 0.0488(3) 0.2735(4) 0.06689(12) 0.0300(9) Uani 1 1 d . . .
C3AA C 0.6662(3) 0.2465(4) 0.07456(15) 0.0346(9) Uani 1 1 d . . .
H3A H 0.6499 0.2394 0.1062 0.042 Uiso 1 1 calc R . .
C28 C 0.6787(3) 0.3722(5) 0.00372(13) 0.0354(10) Uani 1 1 d . . .
C21 C 0.6089(3) 0.5915(4) 0.05011(12) 0.0256(8) Uani 1 1 d . . .
C2AA C 0.0279(4) 0.7351(5) 0.11154(16) 0.0414(11) Uani 1 1 d . . .
H2A H 0.0362 0.8162 0.1255 0.050 Uiso 1 1 calc R . .
C29 C 0.7127(4) 0.2582(6) -0.01850(18) 0.0541(15) Uani 1 1 d . . .
H29 H 0.7276 0.2601 -0.0504 0.065 Uiso 1 1 calc R . .
C8 C 0.3122(3) 0.3548(4) 0.32391(12) 0.0252(8) Uani 1 1 d . . .
H8C H 0.2611 0.3879 0.3465 0.038 Uiso 1 1 calc R . .
H8B H 0.3848 0.4012 0.3267 0.038 Uiso 1 1 calc R . .
H8A H 0.3267 0.2650 0.3301 0.038 Uiso 1 1 calc R . .
C34 C -0.0588(4) 0.7146(5) 0.07531(16) 0.0459(13) Uani 1 1 d . . .
H34 H -0.1075 0.7821 0.0648 0.055 Uiso 1 1 calc R . .
C22 C 0.5744(3) 0.7064(4) 0.07091(15) 0.0336(9) Uani 1 1 d . . .
H22 H 0.5551 0.7058 0.1023 0.040 Uiso 1 1 calc R . .
C26 C 0.6361(3) 0.5959(5) 0.00217(14) 0.0350(10) Uani 1 1 d . . .
C40 C 0.0937(4) 0.0508(5) 0.06313(15) 0.0441(12) Uani 1 1 d . . .
H40 H 0.0778 -0.0310 0.0508 0.053 Uiso 1 1 calc R . .
C35 C -0.0721(4) 0.6000(5) 0.05584(14) 0.0394(11) Uani 1 1 d . . .
H35 H -0.1300 0.5880 0.0314 0.047 Uiso 1 1 calc R . .
C25 C 0.6271(4) 0.7148(6) -0.02134(18) 0.0551(16) Uani 1 1 d . . .
H25 H 0.6445 0.7191 -0.0530 0.066 Uiso 1 1 calc R . .
C23 C 0.5686(4) 0.8167(5) 0.0467(2) 0.0524(14) Uani 1 1 d . . .
H23 H 0.5464 0.8920 0.0615 0.063 Uiso 1 1 calc R . .
Cl4 Cl 0.86189(9) 0.19690(10) 0.24801(4) 0.0377(2) Uani 1 1 d . . .
Cl3 Cl 0.92606(10) 0.09968(12) 0.15893(4) 0.0441(3) Uani 1 1 d . . .
C50 C 0.8228(4) 0.1811(4) 0.18805(15) 0.0345(9) Uani 1 1 d . . .
H50A H 0.7490 0.1354 0.1838 0.041 Uiso 1 1 calc R . .
H50B H 0.8117 0.2660 0.1741 0.041 Uiso 1 1 calc R . .
C0AA C 0.7015(4) 0.1436(5) 0.0520(2) 0.0496(13) Uani 1 1 d . . .
H0A H 0.7113 0.0659 0.0683 0.060 Uiso 1 1 calc R . .
C1AA C 0.7237(4) 0.1495(6) 0.0050(2) 0.0567(16) Uani 1 1 d . . .
H1A H 0.7469 0.0754 -0.0103 0.068 Uiso 1 1 calc R . .
C24 C 0.5950(5) 0.8204(6) -0.0002(2) 0.0643(18) Uani 1 1 d . . .
H24 H 0.5900 0.8978 -0.0168 0.077 Uiso 1 1 calc R . .
C1 C 0.6451(3) 0.4907(3) 0.20507(11) 0.0161(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.01461(12) 0.02624(14) 0.01805(12) 0.00250(10) 0.00230(9) -0.00181(10)
Ag2 0.04037(19) 0.02817(17) 0.0476(2) -0.00681(14) 0.00881(15) -0.00349(14)
Cl2 0.0330(5) 0.0310(5) 0.0468(6) -0.0084(4) 0.0061(4) -0.0005(4)
Cl1 0.0338(5) 0.0341(5) 0.0470(6) -0.0056(5) 0.0098(5) -0.0067(4)
N4 0.0169(13) 0.0194(14) 0.0154(13) 0.0003(11) 0.0014(11) 0.0002(11)
N1 0.0163(13) 0.0190(14) 0.0135(12) 0.0002(11) 0.0017(10) -0.0002(11)
N2 0.0162(13) 0.0193(14) 0.0158(13) -0.0009(11) 0.0023(10) -0.0016(11)
C2 0.0159(15) 0.0173(15) 0.0176(15) -0.0020(13) 0.0011(12) 0.0031(13)
C9 0.0158(15) 0.0321(19) 0.0151(15) -0.0013(14) 0.0014(12) -0.0012(14)
N3 0.0161(13) 0.0188(13) 0.0126(12) -0.0018(11) 0.0013(10) -0.0030(11)
C10 0.0180(16) 0.036(2) 0.0163(15) 0.0026(15) 0.0014(13) -0.0095(15)
C43 0.0233(18) 0.041(2) 0.0113(15) 0.0007(15) 0.0046(13) -0.0099(16)
C20 0.0138(15) 0.035(2) 0.0145(15) 0.0005(14) -0.0007(12) -0.0019(14)
C4 0.0169(16) 0.0233(18) 0.0247(17) 0.0004(14) 0.0048(13) -0.0025(14)
C31 0.0201(17) 0.038(2) 0.0152(15) 0.0070(15) 0.0053(13) -0.0045(15)
C5 0.0145(15) 0.0221(17) 0.0215(16) 0.0019(14) 0.0004(13) -0.0025(13)
C27 0.0185(18) 0.096(4) 0.0122(16) 0.003(2) 0.0005(14) -0.008(2)
C6 0.0172(16) 0.0235(17) 0.0201(16) 0.0027(14) 0.0042(13) -0.0008(14)
C42 0.030(2) 0.039(2) 0.0173(16) 0.0022(16) 0.0067(15) -0.0074(17)
C30 0.0161(16) 0.039(2) 0.0130(15) 0.0052(14) 0.0023(12) -0.0070(15)
C33 0.0144(16) 0.040(2) 0.0211(17) -0.0057(16) -0.0027(13) 0.0009(15)
C7 0.0265(18) 0.030(2) 0.0164(16) -0.0032(14) 0.0002(14) -0.0052(15)
C3 0.0188(16) 0.0261(18) 0.0195(16) 0.0003(14) 0.0067(13) -0.0006(14)
C36 0.0182(17) 0.058(3) 0.0150(16) 0.0115(17) 0.0057(14) -0.0028(18)
C32 0.030(2) 0.042(2) 0.0267(19) 0.0096(18) 0.0054(16) -0.0040(18)
C39 0.038(2) 0.064(3) 0.0209(19) -0.015(2) 0.0057(17) -0.019(2)
C37 0.0191(18) 0.067(3) 0.0140(16) -0.0018(18) 0.0029(14) -0.0100(19)
C41 0.045(3) 0.037(2) 0.031(2) -0.0031(18) 0.0154(19) -0.004(2)
C38 0.0238(19) 0.053(3) 0.0142(16) -0.0040(17) 0.0058(14) -0.0133(18)
C3AA 0.027(2) 0.039(2) 0.037(2) -0.0063(19) -0.0055(17) 0.0047(18)
C28 0.0168(18) 0.068(3) 0.0207(18) -0.016(2) -0.0018(14) -0.0015(19)
C21 0.0145(16) 0.040(2) 0.0219(17) 0.0049(16) -0.0034(13) -0.0064(15)
C2AA 0.044(3) 0.040(2) 0.043(2) 0.012(2) 0.018(2) 0.001(2)
C29 0.023(2) 0.099(5) 0.040(3) -0.040(3) 0.0042(19) -0.001(3)
C8 0.0276(19) 0.031(2) 0.0164(16) 0.0033(15) -0.0010(14) 0.0000(16)
C34 0.034(2) 0.064(3) 0.042(3) 0.030(2) 0.016(2) 0.014(2)
C22 0.0242(19) 0.034(2) 0.041(2) 0.0068(19) -0.0091(17) -0.0051(17)
C26 0.0170(17) 0.063(3) 0.0238(19) 0.015(2) -0.0033(15) -0.0091(19)
C40 0.053(3) 0.051(3) 0.031(2) -0.016(2) 0.016(2) -0.018(2)
C35 0.0223(19) 0.070(3) 0.027(2) 0.017(2) 0.0068(16) 0.004(2)
C25 0.029(2) 0.095(5) 0.040(3) 0.038(3) -0.006(2) -0.016(3)
C23 0.040(3) 0.036(3) 0.078(4) 0.014(3) -0.015(3) -0.008(2)
Cl4 0.0387(6) 0.0385(6) 0.0367(5) -0.0024(4) 0.0078(4) -0.0015(5)
Cl3 0.0391(6) 0.0581(7) 0.0368(6) 0.0020(5) 0.0151(5) -0.0018(5)
C50 0.029(2) 0.031(2) 0.043(2) 0.0010(18) -0.0018(18) 0.0034(17)
C0AA 0.032(2) 0.042(3) 0.073(3) -0.021(3) -0.009(2) 0.009(2)
C1AA 0.029(2) 0.070(4) 0.071(4) -0.047(3) 0.002(2) 0.005(2)
C24 0.043(3) 0.062(4) 0.085(4) 0.049(4) -0.018(3) -0.017(3)
C1 0.0180(15) 0.0141(15) 0.0162(15) -0.0009(12) 0.0010(12) -0.0019(12)
_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 Ag2 2.8348(4) 2_645 ?
Ag1 Ag2 2.8297(4) . ?
Ag1 C2 2.098(3) . ?
Ag1 C1 2.093(3) . ?
Ag2 Ag1 2.8348(4) 2_655 ?
Ag2 Cl2 2.3760(12) . ?
Ag2 Cl1 2.3473(12) . ?
N4 C2 1.347(4) . ?
N4 C6 1.379(4) . ?
N4 C8 1.463(4) . ?
N1 C9 1.491(4) . ?
N1 C3 1.372(4) . ?
N1 C1 1.352(4) . ?
N2 C4 1.373(4) . ?
N2 C7 1.462(4) . ?
N2 C1 1.351(4) . ?
C2 N3 1.354(4) . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 C20 1.502(4) . ?
N3 C10 1.479(4) . ?
N3 C5 1.373(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C30 1.505(5) . ?
C43 C42 1.418(6) . ?
C43 C30 1.416(5) . ?
C43 C38 1.441(5) . ?
C20 C33 1.403(5) . ?
C20 C21 1.409(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.346(5) . ?
C31 C30 1.406(5) . ?
C31 C36 1.440(5) . ?
C31 C32 1.429(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.347(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(7) . ?
C27 C26 1.382(7) . ?
C6 H6 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.359(6) . ?
C33 C3AA 1.426(6) . ?
C33 C28 1.444(5) . ?
C7 H7A 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7B 0.9800 . ?
C3 H3 0.9500 . ?
C36 C37 1.395(6) . ?
C36 C35 1.422(6) . ?
C32 H32 0.9500 . ?
C32 C2AA 1.366(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.427(6) . ?
C39 C40 1.342(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.421(7) . ?
C3AA H3A 0.9500 . ?
C3AA C0AA 1.349(6) . ?
C28 C29 1.436(7) . ?
C21 C22 1.428(6) . ?
C21 C26 1.442(5) . ?
C2AA H2A 0.9500 . ?
C2AA C34 1.419(7) . ?
C29 H29 0.9500 . ?
C29 C1AA 1.338(8) . ?
C8 H8C 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8A 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.342(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(6) . ?
C26 C25 1.430(7) . ?
C40 H40 0.9500 . ?
C35 H35 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.341(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(9) . ?
Cl4 C50 1.764(4) . ?
Cl3 C50 1.748(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C0AA H0A 0.9500 . ?
C0AA C1AA 1.399(8) . ?
C1AA H1A 0.9500 . ?
C24 H24 0.9500 . ?
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
Ag1 Ag2 Ag1 146.445(14) . 2_655 ?
Ag2 Ag1 Ag2 155.839(10) . 2_645 ?
Cl2 Ag2 Ag1 83.10(3) . 2_655 ?
Cl2 Ag2 Ag1 81.82(3) . . ?
Cl1 Ag2 Ag1 96.22(3) . 2_655 ?
Cl1 Ag2 Ag1 98.16(3) . . ?
Cl1 Ag2 Cl2 178.63(4) . . ?
N4 C2 Ag1 134.0(2) . . ?
N4 C2 N3 104.0(3) . . ?
N4 C6 H6 126.7 . . ?
N4 C8 H8C 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N1 C9 H9B 108.8 . . ?
N1 C9 H9A 108.8 . . ?
N1 C9 C20 114.0(3) . . ?
N1 C3 H3 127.0 . . ?
N1 C1 Ag1 124.6(2) . . ?
N2 C4 H4 126.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7C 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C1 Ag1 131.3(2) . . ?
N2 C1 N1 103.9(3) . . ?
C2 Ag1 Ag2 88.70(9) . . ?
C2 Ag1 Ag2 93.78(9) . 2_645 ?
C2 N4 C6 111.4(3) . . ?
C2 N4 C8 124.4(3) . . ?
C2 N3 C10 121.5(3) . . ?
C2 N3 C5 111.6(3) . . ?
H9B C9 H9A 107.7 . . ?
N3 C2 Ag1 121.9(2) . . ?
N3 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
N3 C10 C30 112.9(3) . . ?
N3 C5 H5 126.8 . . ?
H10A C10 H10B 107.8 . . ?
C43 C42 H42 119.1 . . ?
C43 C30 C10 118.3(3) . . ?
C20 C9 H9B 108.8 . . ?
C20 C9 H9A 108.8 . . ?
C20 C33 C3AA 123.5(3) . . ?
C20 C33 C28 119.2(4) . . ?
C20 C21 C22 123.3(3) . . ?
C20 C21 C26 119.0(4) . . ?
C4 N2 C7 124.9(3) . . ?
C4 C3 N1 106.1(3) . . ?
C4 C3 H3 127.0 . . ?
C31 C30 C10 120.5(3) . . ?
C31 C30 C43 121.2(3) . . ?
C31 C32 H32 119.5 . . ?
C5 N3 C10 126.9(3) . . ?
C5 C6 N4 106.5(3) . . ?
C5 C6 H6 126.7 . . ?
C27 C28 C33 119.1(4) . . ?
C27 C28 C29 122.6(4) . . ?
C27 C26 C21 119.3(4) . . ?
C27 C26 C25 122.7(4) . . ?
C6 N4 C8 124.1(3) . . ?
C6 C5 N3 106.5(3) . . ?
C6 C5 H5 126.8 . . ?
C42 C43 C38 117.4(4) . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.6(4) . . ?
C30 C10 H10A 109.0 . . ?
C30 C10 H10B 109.0 . . ?
C30 C43 C42 123.8(3) . . ?
C30 C43 C38 118.8(4) . . ?
C30 C31 C36 119.1(4) . . ?
C30 C31 C32 123.2(3) . . ?
C33 C20 C9 119.8(3) . . ?
C33 C20 C21 120.7(3) . . ?
C33 C3AA H3A 119.3 . . ?
H7A C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7C C7 H7B 109.5 . . ?
C3 N1 C9 126.2(3) . . ?
C3 C4 N2 107.1(3) . . ?
C3 C4 H4 126.5 . . ?
C36 C37 H37 118.7 . . ?
C36 C35 H35 119.1 . . ?
C32 C31 C36 117.7(4) . . ?
C32 C2AA H2A 119.6 . . ?
C32 C2AA C34 120.7(5) . . ?
C39 C38 C43 118.7(4) . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40 120.1 . . ?
C37 C36 C31 119.0(4) . . ?
C37 C36 C35 122.2(4) . . ?
C37 C38 C43 119.3(4) . . ?
C37 C38 C39 122.0(4) . . ?
C41 C42 C43 121.8(4) . . ?
C41 C42 H42 119.1 . . ?
C41 C40 H40 120.1 . . ?
C38 C39 H39 119.1 . . ?
C38 C37 C36 122.6(3) . . ?
C38 C37 H37 118.7 . . ?
C3AA C33 C28 117.3(4) . . ?
C3AA C0AA H0A 119.5 . . ?
C3AA C0AA C1AA 121.1(5) . . ?
C28 C27 H27 118.8 . . ?
C28 C27 C26 122.5(4) . . ?
C28 C29 H29 119.5 . . ?
C21 C20 C9 119.4(3) . . ?
C21 C22 H22 119.3 . . ?
C2AA C32 C31 120.9(4) . . ?
C2AA C32 H32 119.5 . . ?
C2AA C34 H34 120.0 . . ?
C29 C28 C33 118.3(5) . . ?
C29 C1AA C0AA 120.8(5) . . ?
C29 C1AA H1A 119.6 . . ?
H8C C8 H8B 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C34 C2AA H2A 119.6 . . ?
C34 C35 C36 121.7(4) . . ?
C34 C35 H35 119.1 . . ?
C22 C21 C26 117.7(4) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(5) . . ?
C26 C27 H27 118.8 . . ?
C26 C25 H25 118.9 . . ?
C40 C39 H39 119.1 . . ?
C40 C39 C38 121.8(4) . . ?
C40 C41 H41 119.7 . . ?
C35 C36 C31 118.8(4) . . ?
C35 C34 C2AA 120.1(4) . . ?
C35 C34 H34 120.0 . . ?
C25 C26 C21 118.0(5) . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C23 C24 H24 120.0 . . ?
Cl4 C50 H50A 109.2 . . ?
Cl4 C50 H50B 109.2 . . ?
Cl3 C50 Cl4 112.3(2) . . ?
Cl3 C50 H50A 109.2 . . ?
Cl3 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C0AA C3AA C33 121.4(4) . . ?
C0AA C3AA H3A 119.3 . . ?
C0AA C1AA H1A 119.6 . . ?
C1AA C29 C28 121.1(5) . . ?
C1AA C29 H29 119.5 . . ?
C1AA C0AA H0A 119.5 . . ?
C24 C25 C26 122.1(5) . . ?
C24 C25 H25 118.9 . . ?
C24 C23 H23 119.6 . . ?
C1 Ag1 Ag2 89.29(9) . 2_645 ?
C1 Ag1 Ag2 93.43(9) . . ?
C1 Ag1 C2 167.56(12) . . ?
C1 N1 C9 122.0(3) . . ?
C1 N1 C3 111.8(3) . . ?
C1 N2 C4 111.1(3) . . ?
C1 N2 C7 124.0(3) . . ?