# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_section_title              
;A tiny tris(imidazolium) cage forms an N-heterocyclic
carbene complex with silver(I)
;
_publ_contact_author_name        'Jonathan Steed'
_publ_contact_author_email       JON.STEED@DURHAM.AC.UK
loop_
_publ_author_name
'Jonathan Steed'
'Kirsty Anderson'
'L. Barbour'
'Peter C. Junk'
'Charlotte E. Willans'

# Attachment '07srv070.CIF'

data_c:\kirsty~1\crysta~1\charlo~1\07srv070\work\cewfe_m
_database_code_depnum_ccdc_archive 'CCDC 650053'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H51 N6, 2(Cl4 Fe), Br'
_chemical_formula_sum            'C39 H51 Br Cl8 Fe2 N6'
_chemical_formula_weight         1079.07

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'P 21 3'

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

_cell_length_a                   16.6032(7)
_cell_length_b                   16.6032(7)
_cell_length_c                   16.6032(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4576.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'triangular plate'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
absorption correction increased R1 by ~ 1%
;

_diffrn_ambient_temperature      120(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  'SMART 6k'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77681
_diffrn_reflns_av_R_equivalents  0.2321
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         29.15
_reflns_number_total             4143
_reflns_number_gt                2350
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    calc
_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   0.048(15)
_refine_ls_number_reflns         4143
_refine_ls_number_parameters     171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_restrained_S_all      0.896
_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
Br1 Br 0.78514(4) 0.78514(4) 0.78514(4) 0.0474(3) Uani 1 3 d S . .
Fe1 Fe 0.25509(4) 0.25509(4) 0.25509(4) 0.0229(3) Uani 1 3 d S . .
Fe2 Fe 0.05316(6) 0.44684(6) 0.55316(6) 0.0407(4) Uani 1 3 d S . .
Cl1 Cl 0.22126(8) 0.31631(7) 0.14290(7) 0.0301(3) Uani 1 1 d . . .
Cl2 Cl 0.33125(7) 0.33125(7) 0.33125(7) 0.0356(6) Uani 1 3 d S . .
Cl3 Cl -0.02374(9) 0.52374(9) 0.47626(9) 0.0629(8) Uani 1 3 d S . .
Cl4 Cl 0.13073(8) 0.52580(9) 0.62564(12) 0.0530(5) Uani 1 1 d . . .
N5 N 0.4384(2) 0.5650(2) 0.7251(2) 0.0180(8) Uani 1 1 d . . .
N9 N 0.3634(2) 0.4898(2) 0.6494(2) 0.0169(8) Uani 1 1 d . . .
C1 C 0.4087(3) 0.2529(3) 0.5530(3) 0.0326(12) Uani 1 1 d . . .
H1A H 0.3528 0.2674 0.5410 0.049 Uiso 1 1 calc R . .
H1B H 0.4099 0.2152 0.5985 0.049 Uiso 1 1 calc R . .
H1C H 0.4331 0.2274 0.5057 0.049 Uiso 1 1 calc R . .
C2 C 0.4551(3) 0.3272(3) 0.5744(3) 0.0228(11) Uani 1 1 d . . .
H2A H 0.4330 0.3501 0.6248 0.027 Uiso 1 1 calc R . .
H2B H 0.5120 0.3124 0.5845 0.027 Uiso 1 1 calc R . .
C3 C 0.4522(3) 0.3898(3) 0.5100(3) 0.0157(9) Uani 1 1 d . . .
C4 C 0.3913(3) 0.4487(3) 0.5098(3) 0.0159(9) Uani 1 1 d . . .
C5 C 0.3294(3) 0.4497(3) 0.5778(3) 0.0209(10) Uani 1 1 d . . .
H5A H 0.2804 0.4786 0.5599 0.025 Uiso 1 1 calc R . .
H5B H 0.3139 0.3938 0.5916 0.025 Uiso 1 1 calc R . .
C6 C 0.4246(3) 0.5403(3) 0.6500(3) 0.0186(10) Uani 1 1 d . . .
H6 H 0.4543 0.5566 0.6039 0.022 Uiso 1 1 calc R . .
C7 C 0.3351(3) 0.4826(3) 0.7252(3) 0.0307(12) Uani 1 1 d . . .
H7 H 0.2910 0.4503 0.7421 0.037 Uiso 1 1 calc R . .
C8 C 0.3819(3) 0.5303(3) 0.7731(3) 0.0294(12) Uani 1 1 d . . .
H8 H 0.3761 0.5378 0.8295 0.035 Uiso 1 1 calc R . .
C9 C 0.5034(3) 0.6217(3) 0.7507(3) 0.0207(10) Uani 1 1 d . . .
H9A H 0.5271 0.6030 0.8021 0.025 Uiso 1 1 calc R . .
H9B H 0.4803 0.6759 0.7595 0.025 Uiso 1 1 calc R . .
C10 C 0.5682(3) 0.6263(3) 0.6873(3) 0.0169(10) Uani 1 1 d . . .
C11 C 0.6282(3) 0.5659(3) 0.6865(3) 0.0159(9) Uani 1 1 d . . .
C12 C 0.6303(3) 0.5020(3) 0.7513(3) 0.0217(10) Uani 1 1 d . . .
H12A H 0.6531 0.4516 0.7289 0.026 Uiso 1 1 calc R . .
H12B H 0.5748 0.4905 0.7700 0.026 Uiso 1 1 calc R . .
C13 C 0.6821(3) 0.5303(3) 0.8231(3) 0.0340(13) Uani 1 1 d . . .
H13A H 0.7369 0.5417 0.8045 0.051 Uiso 1 1 calc R . .
H13B H 0.6836 0.4879 0.8642 0.051 Uiso 1 1 calc R . .
H13C H 0.6585 0.5792 0.8462 0.051 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
Br1 0.0474(3) 0.0474(3) 0.0474(3) 0.0122(3) 0.0122(3) 0.0122(3)
Fe1 0.0229(3) 0.0229(3) 0.0229(3) 0.0008(3) 0.0008(3) 0.0008(3)
Fe2 0.0407(4) 0.0407(4) 0.0407(4) -0.0074(4) 0.0074(4) -0.0074(4)
Cl1 0.0316(7) 0.0313(7) 0.0273(7) 0.0074(5) 0.0046(6) 0.0066(6)
Cl2 0.0356(6) 0.0356(6) 0.0356(6) -0.0139(5) -0.0139(5) -0.0139(5)
Cl3 0.0629(8) 0.0629(8) 0.0629(8) 0.0178(7) -0.0178(7) 0.0178(7)
Cl4 0.0268(8) 0.0395(9) 0.0928(13) -0.0299(9) 0.0043(8) -0.0033(6)
N5 0.019(2) 0.0174(19) 0.017(2) 0.0020(16) 0.0034(17) -0.0039(16)
N9 0.0154(19) 0.021(2) 0.014(2) -0.0019(16) 0.0035(16) -0.0012(16)
C1 0.038(3) 0.023(3) 0.037(3) 0.003(3) 0.000(2) -0.008(2)
C2 0.022(3) 0.022(3) 0.024(3) 0.006(2) -0.001(2) -0.001(2)
C3 0.015(2) 0.017(2) 0.016(2) -0.0011(18) -0.0055(19) -0.0034(19)
C4 0.011(2) 0.019(2) 0.018(2) -0.0043(19) -0.0047(19) -0.0074(19)
C5 0.013(2) 0.031(3) 0.019(2) 0.002(2) 0.0007(19) 0.000(2)
C6 0.019(2) 0.018(2) 0.019(3) 0.004(2) 0.0014(19) -0.001(2)
C7 0.026(3) 0.040(3) 0.025(3) 0.001(2) 0.009(2) -0.012(2)
C8 0.033(3) 0.037(3) 0.018(3) -0.002(2) 0.008(2) -0.007(2)
C9 0.025(2) 0.020(2) 0.017(2) -0.001(2) -0.002(2) -0.0001(19)
C10 0.015(2) 0.017(2) 0.019(2) -0.0052(19) -0.0003(18) -0.0023(19)
C11 0.013(2) 0.019(2) 0.015(2) -0.0002(18) -0.0026(18) -0.0034(19)
C12 0.021(2) 0.025(3) 0.019(3) 0.007(2) 0.004(2) 0.003(2)
C13 0.036(3) 0.044(3) 0.021(3) 0.009(3) -0.001(2) 0.007(3)

_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
Fe1 Cl2 2.190(2) . ?
Fe1 Cl1 2.1952(13) 3 ?
Fe1 Cl1 2.1952(13) 2 ?
Fe1 Cl1 2.1952(13) . ?
Fe2 Cl4 2.1967(15) . ?
Fe2 Cl4 2.1967(15) 4_565 ?
Fe2 Cl4 2.1967(15) 5_456 ?
Fe2 Cl3 2.211(3) . ?
N5 C6 1.333(6) . ?
N5 C8 1.359(6) . ?
N5 C9 1.494(6) . ?
N9 C6 1.317(5) . ?
N9 C7 1.349(6) . ?
N9 C5 1.475(5) . ?
C1 C2 1.498(6) . ?
C2 C3 1.491(6) . ?
C3 C4 1.398(6) 2 ?
C3 C4 1.407(6) . ?
C4 C3 1.398(6) 3 ?
C4 C5 1.526(6) . ?
C7 C8 1.364(6) . ?
C9 C10 1.506(6) . ?
C10 C11 1.402(6) 3 ?
C10 C11 1.412(6) . ?
C11 C10 1.402(6) 2 ?
C11 C12 1.513(6) . ?
C12 C13 1.543(6) . ?

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
Cl2 Fe1 Cl1 111.74(4) . 3 ?
Cl2 Fe1 Cl1 111.74(4) . 2 ?
Cl1 Fe1 Cl1 107.11(5) 3 2 ?
Cl2 Fe1 Cl1 111.74(4) . . ?
Cl1 Fe1 Cl1 107.11(5) 3 . ?
Cl1 Fe1 Cl1 107.11(5) 2 . ?
Cl4 Fe2 Cl4 110.83(6) . 4_565 ?
Cl4 Fe2 Cl4 110.83(6) . 5_456 ?
Cl4 Fe2 Cl4 110.83(6) 4_565 5_456 ?
Cl4 Fe2 Cl3 108.07(6) . . ?
Cl4 Fe2 Cl3 108.07(6) 4_565 . ?
Cl4 Fe2 Cl3 108.07(6) 5_456 . ?
C6 N5 C8 107.4(4) . . ?
C6 N5 C9 125.8(4) . . ?
C8 N5 C9 126.8(4) . . ?
C6 N9 C7 108.6(4) . . ?
C6 N9 C5 126.0(4) . . ?
C7 N9 C5 125.4(4) . . ?
C3 C2 C1 112.8(4) . . ?
C4 C3 C4 118.6(5) 2 . ?
C4 C3 C2 120.8(4) 2 . ?
C4 C3 C2 120.7(4) . . ?
C3 C4 C3 121.4(5) 3 . ?
C3 C4 C5 119.1(4) 3 . ?
C3 C4 C5 119.3(4) . . ?
N9 C5 C4 110.1(3) . . ?
N9 C6 N5 109.6(4) . . ?
C8 C7 N9 107.1(4) . . ?
C7 C8 N5 107.3(4) . . ?
N5 C9 C10 110.5(3) . . ?
C11 C10 C11 121.2(4) 3 . ?
C11 C10 C9 120.4(4) 3 . ?
C11 C10 C9 118.3(4) . . ?
C10 C11 C10 118.8(4) 2 . ?
C10 C11 C12 120.7(4) 2 . ?
C10 C11 C12 120.5(4) . . ?
C11 C12 C13 110.4(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.15
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.091

# Attachment '07srv231.cif'

data_c:\rawdat~1\charlo~1\07srv231\work\k
_database_code_depnum_ccdc_archive 'CCDC 650054'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H49 Ag N6, 2(F6 P)'
_chemical_formula_sum            'C39 H49 Ag F12 N6 P2'
_chemical_formula_weight         999.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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                   12.4533(12)
_cell_length_b                   15.5863(15)
_cell_length_c                   22.8102(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.441(4)
_cell_angle_gamma                90.00
_cell_volume                     4092.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.641796
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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  'SMART 1k'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48483
_diffrn_reflns_av_R_equivalents  0.3042
_diffrn_reflns_av_sigmaI/netI    0.3135
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         29.18
_reflns_number_total             11030
_reflns_number_gt                4288
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;

A very small crystal was used and hence diffraction was weak meaning not many
observable reflections. The Ag atom is disodered over two sites, this means
the cage is also disordered but the data was not of suitable quality to be
able to refine this.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+10.1864P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    calc
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11030
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2866
_refine_ls_R_factor_gt           0.1216
_refine_ls_wR_factor_ref         0.2215
_refine_ls_wR_factor_gt          0.1720
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.11447(6) 0.76500(5) 0.42230(3) 0.0269(2) Uani 0.893(2) 1 d P A 1
Ag2 Ag 0.2571(6) 0.8056(5) 0.3570(3) 0.042(3) Uani 0.107(2) 1 d P A 2
P1 P 0.5752(3) 0.88366(19) 0.25789(12) 0.0504(8) Uani 1 1 d . . .
P2 P -0.1172(2) 0.72199(18) 0.53881(12) 0.0438(7) Uani 1 1 d . . .
F1 F 0.6041(6) 0.8656(4) 0.3303(3) 0.074(2) Uani 1 1 d . . .
F2 F 0.5442(5) 0.9046(4) 0.1849(2) 0.0658(18) Uani 1 1 d . . .
F3 F 0.5915(14) 0.7881(5) 0.2464(4) 0.200(6) Uani 1 1 d . . .
F4 F 0.4467(8) 0.8712(9) 0.2449(3) 0.195(7) Uani 1 1 d . . .
F5 F 0.5704(6) 0.9809(4) 0.2714(3) 0.079(2) Uani 1 1 d . . .
F6 F 0.7068(6) 0.8962(6) 0.2696(3) 0.102(3) Uani 1 1 d . . .
F7 F -0.1535(6) 0.7975(4) 0.5732(3) 0.080(2) Uani 1 1 d . . .
F8 F -0.0810(5) 0.6432(4) 0.5053(3) 0.0579(16) Uani 1 1 d . . .
F9 F -0.0776(5) 0.6679(4) 0.6033(2) 0.0557(16) Uani 1 1 d . . .
F10 F 0.0080(5) 0.7606(4) 0.5599(3) 0.0694(18) Uani 1 1 d . . .
F11 F -0.2440(5) 0.6796(4) 0.5187(3) 0.0648(18) Uani 1 1 d . . .
F12 F -0.1582(6) 0.7735(4) 0.4750(3) 0.083(2) Uani 1 1 d . . .
N1 N 0.2506(6) 0.6790(4) 0.5540(3) 0.0279(17) Uani 1 1 d . A .
N2 N 0.1467(6) 0.5864(5) 0.4863(3) 0.0290(17) Uani 1 1 d . A .
N3 N 0.0955(7) 0.9419(6) 0.3554(4) 0.046(2) Uani 1 1 d . A .
N4 N -0.0097(7) 0.8492(5) 0.2896(4) 0.043(2) Uani 1 1 d . A .
N5 N 0.4994(6) 0.7371(4) 0.4005(3) 0.0281(16) Uani 1 1 d . A .
N6 N 0.3903(6) 0.6471(5) 0.3311(3) 0.0317(18) Uani 1 1 d . A .
C1 C 0.1766(8) 0.6716(6) 0.4927(4) 0.035(2) Uani 1 1 d . . .
C2 C 0.2673(8) 0.6017(6) 0.5855(4) 0.034(2) Uani 1 1 d . . .
H2 H 0.3161 0.5913 0.6285 0.040 Uiso 1 1 calc R A .
C3 C 0.2012(8) 0.5436(7) 0.5434(4) 0.040(2) Uani 1 1 d . A .
H3 H 0.1934 0.4846 0.5513 0.049 Uiso 1 1 calc R . .
C4 C 0.0664(8) 0.5448(6) 0.4276(4) 0.037(2) Uani 1 1 d . . .
H4A H -0.0142 0.5498 0.4256 0.045 Uiso 1 1 calc R A .
H4B H 0.0855 0.4830 0.4287 0.045 Uiso 1 1 calc R . .
C5 C 0.0738(8) 0.5845(6) 0.3696(4) 0.036(2) Uani 1 1 d . A .
C6 C -0.0100(8) 0.6473(6) 0.3346(4) 0.035(2) Uani 1 1 d . . .
C7 C 0.0091(8) 0.6930(6) 0.2868(4) 0.038(2) Uani 1 1 d . A .
C8 C 0.1036(8) 0.6761(6) 0.2697(4) 0.033(2) Uani 1 1 d . . .
C9 C 0.1830(7) 0.6115(6) 0.3043(4) 0.031(2) Uani 1 1 d . A .
C10 C 0.1696(7) 0.5671(5) 0.3540(4) 0.029(2) Uani 1 1 d . . .
C11 C 0.2537(8) 0.4963(6) 0.3871(4) 0.044(3) Uani 1 1 d . A .
H11A H 0.2763 0.4666 0.3551 0.053 Uiso 1 1 calc R . .
H11B H 0.2122 0.4540 0.4032 0.053 Uiso 1 1 calc R . .
C12 C 0.3657(8) 0.5232(6) 0.4428(4) 0.047(3) Uani 1 1 d . . .
H12A H 0.4151 0.5564 0.4265 0.070 Uiso 1 1 calc R A .
H12B H 0.4075 0.4718 0.4645 0.070 Uiso 1 1 calc R . .
H12C H 0.3454 0.5584 0.4726 0.070 Uiso 1 1 calc R . .
C13 C 0.2900(8) 0.5973(7) 0.2881(4) 0.045(3) Uani 1 1 d . . .
H13A H 0.3098 0.5355 0.2918 0.054 Uiso 1 1 calc R A .
H13B H 0.2723 0.6151 0.2437 0.054 Uiso 1 1 calc R . .
C14 C 0.1128(8) 0.7197(7) 0.2128(5) 0.054(3) Uani 1 1 d . A .
H14A H 0.0346 0.7400 0.1850 0.064 Uiso 1 1 calc R . .
H14B H 0.1379 0.6767 0.1887 0.064 Uiso 1 1 calc R . .
C15 C 0.1957(10) 0.7948(7) 0.2278(5) 0.068(4) Uani 1 1 d . . .
H15A H 0.1774 0.8349 0.2558 0.102 Uiso 1 1 calc R A .
H15B H 0.1879 0.8241 0.1884 0.102 Uiso 1 1 calc R . .
H15C H 0.2755 0.7741 0.2491 0.102 Uiso 1 1 calc R . .
C16 C -0.0687(8) 0.7699(7) 0.2585(4) 0.046(3) Uani 1 1 d . . .
H16A H -0.0864 0.7731 0.2124 0.055 Uiso 1 1 calc R A .
H16B H -0.1428 0.7635 0.2645 0.055 Uiso 1 1 calc R . .
C17 C -0.1226(8) 0.6592(7) 0.3468(4) 0.051(3) Uani 1 1 d . A .
H17A H -0.1063 0.6493 0.3922 0.062 Uiso 1 1 calc R . .
H17B H -0.1508 0.7188 0.3363 0.062 Uiso 1 1 calc R . .
C18 C -0.2147(9) 0.5978(9) 0.3072(5) 0.073(4) Uani 1 1 d . . .
H18A H -0.2352 0.6105 0.2622 0.110 Uiso 1 1 calc R A .
H18B H -0.2838 0.6038 0.3176 0.110 Uiso 1 1 calc R . .
H18C H -0.1853 0.5389 0.3161 0.110 Uiso 1 1 calc R . .
C19 C 0.3912(7) 0.7101(6) 0.3698(4) 0.032(2) Uani 1 1 d . . .
H19 H 0.3246 0.7328 0.3750 0.039 Uiso 1 1 calc R A .
C20 C 0.5030(8) 0.6335(6) 0.3362(4) 0.038(2) Uani 1 1 d . . .
H20 H 0.5290 0.5919 0.3141 0.046 Uiso 1 1 calc R A .
C21 C 0.5688(8) 0.6913(6) 0.3790(5) 0.040(2) Uani 1 1 d . A .
H21 H 0.6503 0.6985 0.3918 0.048 Uiso 1 1 calc R . .
C22 C 0.5363(7) 0.8094(5) 0.4464(4) 0.027(2) Uani 1 1 d . . .
H22A H 0.5584 0.8591 0.4264 0.032 Uiso 1 1 calc R A .
H22B H 0.6054 0.7920 0.4838 0.032 Uiso 1 1 calc R . .
C23 C 0.4392(8) 0.8358(6) 0.4679(4) 0.032(2) Uani 1 1 d . A .
C24 C 0.3615(8) 0.8998(6) 0.4342(4) 0.037(2) Uani 1 1 d . . .
C25 C 0.2720(8) 0.9242(6) 0.4528(4) 0.036(2) Uani 1 1 d . A .
C26 C 0.2579(8) 0.8839(5) 0.5048(4) 0.033(2) Uani 1 1 d . . .
C27 C 0.3323(7) 0.8163(5) 0.5363(4) 0.028(2) Uani 1 1 d . A .
C28 C 0.4261(8) 0.7931(5) 0.5186(4) 0.032(2) Uani 1 1 d . . .
C29 C 0.5070(7) 0.7200(6) 0.5510(4) 0.034(2) Uani 1 1 d . A .
H29A H 0.5346 0.6921 0.5204 0.041 Uiso 1 1 calc R . .
H29B H 0.4640 0.6766 0.5652 0.041 Uiso 1 1 calc R . .
C30 C 0.6108(8) 0.7513(6) 0.6078(4) 0.041(2) Uani 1 1 d . . .
H30A H 0.6589 0.7887 0.5932 0.062 Uiso 1 1 calc R A .
H30B H 0.6570 0.7019 0.6303 0.062 Uiso 1 1 calc R . .
H30C H 0.5836 0.7833 0.6364 0.062 Uiso 1 1 calc R . .
C31 C 0.3098(8) 0.7600(6) 0.5840(4) 0.040(2) Uani 1 1 d . . .
H31A H 0.3844 0.7462 0.6189 0.048 Uiso 1 1 calc R A .
H31B H 0.2606 0.7913 0.6022 0.048 Uiso 1 1 calc R . .
C32 C 0.1616(8) 0.9117(6) 0.5267(4) 0.039(2) Uani 1 1 d . A .
H32A H 0.0940 0.9316 0.4895 0.047 Uiso 1 1 calc R . .
H32B H 0.1366 0.8616 0.5450 0.047 Uiso 1 1 calc R . .
C33 C 0.1997(10) 0.9824(8) 0.5753(5) 0.072(4) Uani 1 1 d . . .
H33A H 0.2648 0.9622 0.6129 0.109 Uiso 1 1 calc R A .
H33B H 0.1348 0.9987 0.5873 0.109 Uiso 1 1 calc R . .
H33C H 0.2244 1.0322 0.5574 0.109 Uiso 1 1 calc R . .
C34 C 0.1778(9) 0.9855(6) 0.4111(5) 0.051(3) Uani 1 1 d . . .
H34A H 0.1355 1.0099 0.4362 0.061 Uiso 1 1 calc R A .
H34B H 0.2146 1.0335 0.3972 0.061 Uiso 1 1 calc R . .
C35 C 0.3715(9) 0.9393(6) 0.3744(5) 0.047(3) Uani 1 1 d . A .
H35A H 0.4040 0.8965 0.3537 0.056 Uiso 1 1 calc R . .
H35B H 0.2934 0.9561 0.3439 0.056 Uiso 1 1 calc R . .
C36 C 0.4482(9) 1.0160(6) 0.3925(5) 0.059(3) Uani 1 1 d . . .
H36A H 0.4146 1.0589 0.4119 0.088 Uiso 1 1 calc R A .
H36B H 0.4555 1.0403 0.3546 0.088 Uiso 1 1 calc R . .
H36C H 0.5252 0.9992 0.4229 0.088 Uiso 1 1 calc R . .
C37 C 0.0617(9) 0.8581(6) 0.3491(5) 0.041(2) Uani 1 1 d . . .
C38 C -0.0238(9) 0.9221(8) 0.2559(6) 0.071(4) Uani 1 1 d . . .
H38 H -0.0707 0.9299 0.2123 0.085 Uiso 1 1 calc R A .
C39 C 0.0407(10) 0.9812(8) 0.2958(6) 0.066(4) Uani 1 1 d . A .
H39 H 0.0486 1.0395 0.2858 0.080 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
Ag1 0.0290(4) 0.0243(4) 0.0263(4) 0.0012(4) 0.0092(3) -0.0001(4)
Ag2 0.024(4) 0.050(5) 0.050(5) 0.005(3) 0.012(3) 0.017(3)
P1 0.074(2) 0.049(2) 0.0328(15) -0.0015(13) 0.0252(15) -0.0183(16)
P2 0.0448(17) 0.0453(18) 0.0445(15) -0.0004(13) 0.0206(13) -0.0050(14)
F1 0.135(6) 0.052(4) 0.040(3) 0.008(3) 0.040(4) -0.001(4)
F2 0.079(5) 0.087(5) 0.028(3) -0.003(3) 0.017(3) -0.020(4)
F3 0.49(2) 0.061(6) 0.139(8) -0.009(5) 0.227(12) -0.032(8)
F4 0.093(7) 0.428(19) 0.058(5) -0.015(8) 0.022(5) -0.151(10)
F5 0.131(6) 0.062(5) 0.063(4) 0.015(3) 0.059(4) 0.013(4)
F6 0.064(5) 0.183(9) 0.068(5) 0.039(5) 0.034(4) 0.043(5)
F7 0.092(5) 0.042(4) 0.132(6) -0.024(4) 0.072(5) -0.006(3)
F8 0.073(4) 0.063(4) 0.053(4) -0.010(3) 0.042(3) -0.004(3)
F9 0.067(4) 0.063(4) 0.033(3) -0.002(3) 0.015(3) -0.010(3)
F10 0.068(4) 0.084(5) 0.067(4) -0.006(4) 0.037(3) -0.034(4)
F11 0.037(4) 0.058(4) 0.083(4) 0.008(3) 0.004(3) -0.001(3)
F12 0.112(6) 0.065(4) 0.061(4) 0.025(4) 0.020(4) -0.002(4)
N1 0.038(5) 0.028(4) 0.024(4) -0.002(3) 0.019(4) -0.009(4)
N2 0.024(4) 0.033(5) 0.030(4) -0.001(3) 0.010(3) 0.000(4)
N3 0.031(5) 0.054(6) 0.050(6) 0.010(5) 0.012(4) 0.002(4)
N4 0.024(5) 0.050(6) 0.052(6) 0.031(5) 0.011(4) 0.023(4)
N5 0.025(4) 0.028(4) 0.031(4) 0.000(3) 0.011(3) 0.005(4)
N6 0.022(4) 0.038(5) 0.038(4) -0.008(4) 0.015(3) 0.002(4)
C1 0.038(6) 0.043(6) 0.022(5) 0.003(4) 0.009(4) 0.007(5)
C2 0.032(6) 0.042(6) 0.028(5) 0.001(4) 0.013(4) -0.017(5)
C3 0.036(6) 0.054(7) 0.029(5) 0.012(5) 0.010(5) -0.003(5)
C4 0.039(6) 0.028(5) 0.031(5) -0.008(4) -0.003(4) -0.014(4)
C5 0.031(6) 0.044(6) 0.032(5) -0.010(5) 0.010(5) -0.007(5)
C6 0.029(6) 0.051(6) 0.015(4) -0.018(4) -0.003(4) 0.006(5)
C7 0.029(6) 0.060(7) 0.021(5) 0.008(4) 0.003(4) 0.008(5)
C8 0.032(6) 0.038(6) 0.030(5) 0.000(4) 0.013(4) 0.003(5)
C9 0.019(5) 0.035(6) 0.038(5) -0.023(4) 0.011(4) -0.001(4)
C10 0.027(5) 0.030(5) 0.024(5) 0.000(4) 0.001(4) 0.001(4)
C11 0.024(6) 0.047(7) 0.049(6) -0.016(5) 0.000(5) -0.006(5)
C12 0.025(6) 0.057(7) 0.045(6) 0.009(5) -0.001(5) 0.006(5)
C13 0.026(6) 0.061(7) 0.041(6) -0.017(5) 0.006(5) -0.002(5)
C14 0.034(6) 0.073(8) 0.053(6) 0.010(6) 0.016(5) -0.012(6)
C15 0.069(9) 0.077(9) 0.077(8) 0.018(7) 0.047(7) -0.006(7)
C16 0.041(6) 0.058(7) 0.034(5) 0.007(5) 0.007(4) 0.002(6)
C17 0.034(6) 0.090(9) 0.039(6) -0.003(6) 0.025(5) 0.016(6)
C18 0.039(7) 0.130(12) 0.065(8) -0.023(8) 0.034(6) -0.013(7)
C19 0.014(5) 0.042(6) 0.036(5) -0.008(4) 0.004(4) 0.009(4)
C20 0.024(6) 0.044(6) 0.057(6) -0.013(5) 0.026(5) 0.004(5)
C21 0.023(5) 0.040(6) 0.063(7) -0.009(5) 0.024(5) -0.001(5)
C22 0.027(5) 0.031(5) 0.018(4) 0.004(4) 0.003(4) 0.002(4)
C23 0.031(6) 0.027(5) 0.040(5) -0.001(4) 0.015(5) -0.001(4)
C24 0.044(6) 0.042(6) 0.030(5) -0.006(4) 0.020(5) -0.004(5)
C25 0.045(6) 0.026(5) 0.041(6) 0.009(4) 0.021(5) 0.004(5)
C26 0.038(6) 0.016(5) 0.048(6) -0.019(4) 0.018(5) -0.015(4)
C27 0.027(5) 0.023(5) 0.032(5) -0.007(4) 0.009(4) -0.007(4)
C28 0.031(5) 0.025(5) 0.028(5) 0.000(4) -0.001(4) -0.003(4)
C29 0.036(6) 0.033(6) 0.035(5) 0.003(4) 0.015(4) 0.002(4)
C30 0.044(6) 0.039(7) 0.035(5) 0.001(4) 0.008(4) 0.008(5)
C31 0.050(6) 0.035(6) 0.036(5) -0.002(5) 0.018(5) -0.005(5)
C32 0.029(6) 0.043(6) 0.046(6) -0.016(5) 0.015(5) -0.001(5)
C33 0.069(9) 0.079(9) 0.085(9) -0.038(7) 0.047(8) -0.019(7)
C34 0.064(8) 0.041(6) 0.065(7) 0.009(6) 0.043(7) 0.015(6)
C35 0.043(7) 0.039(6) 0.065(7) -0.004(5) 0.029(6) -0.004(5)
C36 0.046(7) 0.040(7) 0.082(8) -0.010(6) 0.015(6) -0.010(6)
C37 0.036(6) 0.040(7) 0.045(6) 0.003(5) 0.013(5) 0.008(5)
C38 0.040(8) 0.057(8) 0.085(9) 0.028(7) -0.011(6) 0.005(6)
C39 0.043(8) 0.054(8) 0.083(9) 0.030(7) 0.003(7) -0.003(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
Ag1 C1 2.085(9) . ?
Ag1 C37 2.118(10) . ?
P1 F4 1.524(8) . ?
P1 F3 1.539(9) . ?
P1 F5 1.552(7) . ?
P1 F6 1.570(7) . ?
P1 F1 1.575(6) . ?
P1 F2 1.593(6) . ?
P2 F10 1.566(6) . ?
P2 F12 1.568(6) . ?
P2 F7 1.574(6) . ?
P2 F8 1.599(6) . ?
P2 F9 1.601(6) . ?
P2 F11 1.608(6) . ?
N1 C1 1.356(10) . ?
N1 C2 1.376(10) . ?
N1 C31 1.491(10) . ?
N2 C1 1.371(11) . ?
N2 C3 1.389(10) . ?
N2 C4 1.481(10) . ?
N3 C37 1.364(12) . ?
N3 C39 1.408(12) . ?
N3 C34 1.460(13) . ?
N4 C37 1.316(11) . ?
N4 C38 1.345(12) . ?
N4 C16 1.474(12) . ?
N5 C19 1.327(10) . ?
N5 C21 1.350(10) . ?
N5 C22 1.487(10) . ?
N6 C19 1.318(10) . ?
N6 C20 1.380(10) . ?
N6 C13 1.480(11) . ?
C2 C3 1.347(12) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.494(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.396(12) . ?
C5 C6 1.431(12) . ?
C6 C7 1.397(12) . ?
C6 C17 1.541(12) . ?
C7 C8 1.398(12) . ?
C7 C16 1.522(13) . ?
C8 C9 1.420(12) . ?
C8 C14 1.507(12) . ?
C9 C10 1.393(12) . ?
C9 C13 1.529(11) . ?
C10 C11 1.511(12) . ?
C11 C12 1.543(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.511(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.502(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C20 C21 1.351(12) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.524(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.396(11) . ?
C23 C24 1.399(12) . ?
C24 C25 1.389(12) . ?
C24 C35 1.543(12) . ?
C25 C26 1.411(11) . ?
C25 C34 1.531(13) . ?
C26 C27 1.406(12) . ?
C26 C32 1.526(12) . ?
C27 C28 1.421(12) . ?
C27 C31 1.503(11) . ?
C28 C29 1.514(11) . ?
C29 C30 1.519(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.506(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.486(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C39 1.327(15) . ?
C38 H38 0.9500 . ?
C39 H39 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 Ag1 C37 176.0(4) . . ?
F4 P1 F3 92.4(8) . . ?
F4 P1 F5 92.6(7) . . ?
F3 P1 F5 175.0(7) . . ?
F4 P1 F6 178.6(4) . . ?
F3 P1 F6 87.2(7) . . ?
F5 P1 F6 87.8(4) . . ?
F4 P1 F1 89.2(4) . . ?
F3 P1 F1 90.8(4) . . ?
F5 P1 F1 88.7(3) . . ?
F6 P1 F1 92.1(4) . . ?
F4 P1 F2 90.3(4) . . ?
F3 P1 F2 90.8(4) . . ?
F5 P1 F2 89.7(3) . . ?
F6 P1 F2 88.4(3) . . ?
F1 P1 F2 178.3(4) . . ?
F10 P2 F12 91.2(4) . . ?
F10 P2 F7 90.1(4) . . ?
F12 P2 F7 91.5(4) . . ?
F10 P2 F8 90.7(3) . . ?
F12 P2 F8 90.0(3) . . ?
F7 P2 F8 178.2(4) . . ?
F10 P2 F9 89.9(3) . . ?
F12 P2 F9 178.7(4) . . ?
F7 P2 F9 89.0(3) . . ?
F8 P2 F9 89.5(3) . . ?
F10 P2 F11 178.1(4) . . ?
F12 P2 F11 90.5(4) . . ?
F7 P2 F11 90.7(3) . . ?
F8 P2 F11 88.5(3) . . ?
F9 P2 F11 88.3(3) . . ?
C1 N1 C2 111.8(7) . . ?
C1 N1 C31 124.6(7) . . ?
C2 N1 C31 123.6(7) . . ?
C1 N2 C3 110.5(7) . . ?
C1 N2 C4 125.7(7) . . ?
C3 N2 C4 123.9(8) . . ?
C37 N3 C39 107.4(9) . . ?
C37 N3 C34 128.6(8) . . ?
C39 N3 C34 124.0(9) . . ?
C37 N4 C38 112.9(10) . . ?
C37 N4 C16 127.0(8) . . ?
C38 N4 C16 120.1(9) . . ?
C19 N5 C21 107.6(7) . . ?
C19 N5 C22 126.2(7) . . ?
C21 N5 C22 126.0(7) . . ?
C19 N6 C20 108.0(7) . . ?
C19 N6 C13 128.7(7) . . ?
C20 N6 C13 123.3(7) . . ?
N1 C1 N2 104.0(7) . . ?
N1 C1 Ag1 129.9(7) . . ?
N2 C1 Ag1 126.0(6) . . ?
C3 C2 N1 106.7(8) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 107.0(8) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
N2 C4 C5 111.7(7) . . ?
N2 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C10 C5 C6 120.1(8) . . ?
C10 C5 C4 119.5(9) . . ?
C6 C5 C4 120.0(8) . . ?
C7 C6 C5 118.7(8) . . ?
C7 C6 C17 121.2(8) . . ?
C5 C6 C17 120.0(9) . . ?
C6 C7 C8 122.2(8) . . ?
C6 C7 C16 117.5(8) . . ?
C8 C7 C16 119.8(8) . . ?
C7 C8 C9 117.4(8) . . ?
C7 C8 C14 120.2(8) . . ?
C9 C8 C14 122.1(8) . . ?
C10 C9 C8 122.0(8) . . ?
C10 C9 C13 120.8(8) . . ?
C8 C9 C13 117.1(8) . . ?
C9 C10 C5 119.4(8) . . ?
C9 C10 C11 119.6(8) . . ?
C5 C10 C11 120.8(8) . . ?
C10 C11 C12 116.7(8) . . ?
C10 C11 H11A 108.1 . . ?
C12 C11 H11A 108.1 . . ?
C10 C11 H11B 108.1 . . ?
C12 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 C9 110.9(7) . . ?
N6 C13 H13A 109.5 . . ?
C9 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
C8 C14 C15 115.1(8) . . ?
C8 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C8 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C7 109.7(7) . . ?
N4 C16 H16A 109.7 . . ?
C7 C16 H16A 109.7 . . ?
N4 C16 H16B 109.7 . . ?
C7 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C6 110.7(8) . . ?
C18 C17 H17A 109.5 . . ?
C6 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C6 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 N5 109.7(7) . . ?
N6 C19 H19 125.1 . . ?
N5 C19 H19 125.1 . . ?
C21 C20 N6 105.9(8) . . ?
C21 C20 H20 127.0 . . ?
N6 C20 H20 127.0 . . ?
N5 C21 C20 108.7(8) . . ?
N5 C21 H21 125.7 . . ?
C20 C21 H21 125.7 . . ?
N5 C22 C23 111.1(7) . . ?
N5 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
N5 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 C24 121.3(8) . . ?
C28 C23 C22 119.7(8) . . ?
C24 C23 C22 118.8(8) . . ?
C25 C24 C23 119.6(8) . . ?
C25 C24 C35 120.4(9) . . ?
C23 C24 C35 119.9(8) . . ?
C24 C25 C26 120.5(8) . . ?
C24 C25 C34 119.7(8) . . ?
C26 C25 C34 119.2(8) . . ?
C27 C26 C25 119.6(8) . . ?
C27 C26 C32 119.5(8) . . ?
C25 C26 C32 120.9(8) . . ?
C26 C27 C28 119.8(8) . . ?
C26 C27 C31 122.6(8) . . ?
C28 C27 C31 117.3(8) . . ?
C23 C28 C27 118.9(8) . . ?
C23 C28 C29 119.8(8) . . ?
C27 C28 C29 121.2(8) . . ?
C28 C29 C30 111.5(7) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C27 111.1(7) . . ?
N1 C31 H31A 109.4 . . ?
C27 C31 H31A 109.4 . . ?
N1 C31 H31B 109.4 . . ?
C27 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C26 112.5(8) . . ?
C33 C32 H32A 109.1 . . ?
C26 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C26 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C25 111.5(8) . . ?
N3 C34 H34A 109.3 . . ?
C25 C34 H34A 109.3 . . ?
N3 C34 H34B 109.3 . . ?
C25 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C24 109.6(8) . . ?
C36 C35 H35A 109.7 . . ?
C24 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C24 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 N3 105.6(8) . . ?
N4 C37 Ag1 128.7(8) . . ?
N3 C37 Ag1 125.7(7) . . ?
C39 C38 N4 106.4(10) . . ?
C39 C38 H38 126.8 . . ?
N4 C38 H38 126.8 . . ?
C38 C39 N3 107.7(10) . . ?
C38 C39 H39 126.2 . . ?
N3 C39 H39 126.2 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        29.18
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.123