# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Pierre Braunstein'
'Xianghao Liu.'
'Helene Olivier-Bourbigou'
'Roberto Pattacini'
'Matthieu Raynal'
'Christophe Vallee'

_publ_contact_author_name        'Pierre Braunstein'
_publ_contact_author_email       BRAUNST@CHIMIE.U-STRASBG.FR

_publ_section_title              
;
Unprecedented cubane-type silver cluster with a novel
phosphinite functionalized N-heterocyclic carbene ligand
;

# Attachment 'compound3.cif'

data_Compound3_THF
_database_code_depnum_ccdc_archive 'CCDC 735941'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H34 N2 O P, C4 H8 O, I'
_chemical_formula_sum            'C25 H42 I N2 O2 P'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         560.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration ?

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                   30.511(2)
_cell_length_b                   12.0084(10)
_cell_length_c                   16.9043(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.949(3)
_cell_angle_gamma                90.00
_cell_volume                     5703.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9255
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17320
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.99
_reflns_number_total             5606
_reflns_number_gt                2800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. The solvent molecule
was found disordered in two positions with no atoms in common and
with equal occupancy factors. These atoms were refined isotropically
with restrained thermal parameters, C-C and C-O distances to match as
much as possible a reasonable geometry.
;

_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^)+(0.0700P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5606
_refine_ls_number_parameters     273
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
C1 C 0.8681(2) 0.2106(5) 0.6677(3) 0.0422(16) Uani 1 1 d . . .
H1 H 0.8535 0.2305 0.7060 0.051 Uiso 1 1 calc R . .
C2 C 0.9006(2) 0.2812(6) 0.6553(4) 0.0478(17) Uani 1 1 d . . .
C3 C 0.9220(2) 0.2537(7) 0.5996(4) 0.0601(19) Uani 1 1 d . . .
H3 H 0.9442 0.3030 0.5912 0.072 Uiso 1 1 calc R . .
C4 C 0.9107(2) 0.1539(7) 0.5562(5) 0.068(2) Uani 1 1 d . . .
H4 H 0.9252 0.1346 0.5174 0.082 Uiso 1 1 calc R . .
C5 C 0.8782(2) 0.0800(6) 0.5686(4) 0.0555(18) Uani 1 1 d . . .
H5 H 0.8709 0.0105 0.5395 0.067 Uiso 1 1 calc R . .
C6 C 0.8572(2) 0.1110(6) 0.6240(3) 0.0443(16) Uani 1 1 d . . .
C7 C 0.8108(2) 0.0374(6) 0.7042(3) 0.0444(16) Uani 1 1 d . . .
H7 H 0.8236 0.0848 0.7528 0.053 Uiso 1 1 calc R . .
C8 C 0.7962(2) -0.0422(5) 0.5802(3) 0.0461(16) Uani 1 1 d . . .
H8 H 0.7971 -0.0603 0.5261 0.055 Uiso 1 1 calc R . .
C9 C 0.7684(2) -0.0902(5) 0.6150(3) 0.0465(16) Uani 1 1 d . . .
H9 H 0.7462 -0.1485 0.5904 0.056 Uiso 1 1 calc R . .
C10 C 0.7568(2) -0.0679(6) 0.7559(3) 0.0492(17) Uani 1 1 d . . .
H10A H 0.7230 -0.0885 0.7253 0.059 Uiso 1 1 calc R . .
H10B H 0.7584 -0.0024 0.7925 0.059 Uiso 1 1 calc R . .
C11 C 0.7838(2) -0.1645(5) 0.8116(4) 0.0509(18) Uani 1 1 d . . .
H11A H 0.8179 -0.1446 0.8405 0.061 Uiso 1 1 calc R . .
H11B H 0.7814 -0.2304 0.7749 0.061 Uiso 1 1 calc R . .
C12 C 0.7639(2) -0.1931(6) 0.8788(4) 0.0578(19) Uani 1 1 d . . .
H12A H 0.7293 -0.2070 0.8498 0.069 Uiso 1 1 calc R . .
H12B H 0.7685 -0.1287 0.9178 0.069 Uiso 1 1 calc R . .
C13 C 0.7879(2) -0.2954(5) 0.9315(4) 0.060(2) Uani 1 1 d . . .
H13A H 0.7851 -0.3583 0.8929 0.090 Uiso 1 1 calc R . .
H13B H 0.7723 -0.3142 0.9707 0.090 Uiso 1 1 calc R . .
H13C H 0.8216 -0.2793 0.9648 0.090 Uiso 1 1 calc R . .
C14 C 0.9270(2) 0.4733(7) 0.8472(4) 0.065(2) Uani 1 1 d . . .
C15 C 0.9718(2) 0.5306(7) 0.8532(4) 0.088(3) Uani 1 1 d . . .
H15A H 0.9655 0.6102 0.8413 0.132 Uiso 1 1 calc R . .
H15B H 0.9829 0.4982 0.8111 0.132 Uiso 1 1 calc R . .
H15C H 0.9963 0.5208 0.9111 0.132 Uiso 1 1 calc R . .
C16 C 0.9042(3) 0.5283(9) 0.9003(5) 0.118(4) Uani 1 1 d . . .
H16A H 0.9271 0.5329 0.9600 0.177 Uiso 1 1 calc R . .
H16B H 0.8765 0.4847 0.8976 0.177 Uiso 1 1 calc R . .
H16C H 0.8940 0.6034 0.8782 0.177 Uiso 1 1 calc R . .
C17 C 0.9404(3) 0.3551(8) 0.8812(5) 0.102(3) Uani 1 1 d . . .
H17A H 0.9618 0.3580 0.9420 0.154 Uiso 1 1 calc R . .
H17B H 0.9564 0.3176 0.8484 0.154 Uiso 1 1 calc R . .
H17C H 0.9115 0.3138 0.8750 0.154 Uiso 1 1 calc R . .
C18 C 0.8730(2) 0.5792(6) 0.6701(4) 0.0545(18) Uani 1 1 d . . .
C19 C 0.9150(2) 0.6239(7) 0.6563(4) 0.073(2) Uani 1 1 d . . .
H19A H 0.9050 0.6856 0.6152 0.110 Uiso 1 1 calc R . .
H19B H 0.9290 0.5648 0.6337 0.110 Uiso 1 1 calc R . .
H19C H 0.9387 0.6508 0.7110 0.110 Uiso 1 1 calc R . .
C20 C 0.8515(4) 0.6675(7) 0.7098(7) 0.122(4) Uani 1 1 d . . .
H20A H 0.8760 0.6940 0.7638 0.182 Uiso 1 1 calc R . .
H20B H 0.8251 0.6348 0.7211 0.182 Uiso 1 1 calc R . .
H20C H 0.8398 0.7301 0.6699 0.182 Uiso 1 1 calc R . .
C21 C 0.8358(3) 0.5440(7) 0.5823(4) 0.101(3) Uani 1 1 d . . .
H21A H 0.8258 0.6092 0.5446 0.152 Uiso 1 1 calc R . .
H21B H 0.8081 0.5119 0.5898 0.152 Uiso 1 1 calc R . .
H21C H 0.8497 0.4884 0.5565 0.152 Uiso 1 1 calc R . .
N1 N 0.82325(16) 0.0379(4) 0.6362(3) 0.0423(13) Uani 1 1 d . . .
N2 N 0.77786(16) -0.0397(4) 0.6929(3) 0.0412(12) Uani 1 1 d . . .
O1 O 0.91423(14) 0.3824(4) 0.6953(2) 0.0524(11) Uani 1 1 d . . .
P1 P 0.88028(5) 0.45198(16) 0.73608(9) 0.0467(5) Uani 1 1 d . . .
I1 I 0.827059(16) 0.18534(4) 0.90422(2) 0.0597(2) Uani 1 1 d . . .
O2A O 0.9415(6) 0.1632(16) 0.3807(12) 0.157(3) Uiso 0.50 1 d PD A 1
C22A C 0.9937(7) 0.1849(19) 0.412(2) 0.157(3) Uiso 0.50 1 d PD A 1
H22A H 1.0018 0.2398 0.3762 0.188 Uiso 0.50 1 calc PR A 1
H22B H 1.0077 0.2079 0.4732 0.188 Uiso 0.50 1 calc PR A 1
C25A C 0.9293(9) 0.0571(19) 0.3308(17) 0.157(3) Uiso 0.50 1 d PD A 1
H25A H 0.9210 0.0728 0.2692 0.188 Uiso 0.50 1 calc PR A 1
H25B H 0.9012 0.0225 0.3367 0.188 Uiso 0.50 1 calc PR A 1
C23B C 1.0028(9) 0.099(2) 0.3271(14) 0.157(3) Uiso 0.50 1 d PD B 2
H23A H 1.0337 0.0701 0.3302 0.188 Uiso 0.50 1 calc PR B 2
H23B H 0.9919 0.1571 0.2817 0.188 Uiso 0.50 1 calc PR B 2
C24A C 0.9707(8) -0.0218(18) 0.3632(16) 0.157(3) Uiso 0.50 1 d PD A 1
H24A H 0.9751 -0.0642 0.3166 0.188 Uiso 0.50 1 calc PR A 1
H24B H 0.9692 -0.0731 0.4080 0.188 Uiso 0.50 1 calc PR A 1
C23A C 1.0068(9) 0.0695(18) 0.3990(16) 0.157(3) Uiso 0.50 1 d PD A 1
H23C H 1.0296 0.0430 0.4555 0.188 Uiso 0.50 1 calc PR A 1
H23D H 1.0246 0.0746 0.3611 0.188 Uiso 0.50 1 calc PR A 1
O2B O 0.9611(6) 0.1233(17) 0.4146(11) 0.157(3) Uiso 0.50 1 d PD B 2
C24B C 0.9667(8) 0.006(2) 0.3063(16) 0.157(3) Uiso 0.50 1 d PD B 2
H24C H 0.9489 -0.0003 0.2435 0.188 Uiso 0.50 1 calc PR B 2
H24D H 0.9826 -0.0656 0.3287 0.188 Uiso 0.50 1 calc PR B 2
C22B C 1.0080(8) 0.148(2) 0.4114(17) 0.157(3) Uiso 0.50 1 d PD B 2
H22C H 1.0342 0.1122 0.4595 0.188 Uiso 0.50 1 calc PR B 2
H22D H 1.0139 0.2294 0.4130 0.188 Uiso 0.50 1 calc PR B 2
C25B C 0.9337(9) 0.037(2) 0.3495(17) 0.157(3) Uiso 0.50 1 d PD B 2
H25C H 0.9263 -0.0281 0.3777 0.188 Uiso 0.50 1 calc PR B 2
H25D H 0.9036 0.0688 0.3076 0.188 Uiso 0.50 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.040(3) 0.051(5) 0.039(3) 0.001(3) 0.019(3) 0.004(3)
C2 0.043(4) 0.057(5) 0.046(3) -0.003(3) 0.020(3) -0.002(4)
C3 0.064(5) 0.062(6) 0.063(4) -0.007(4) 0.035(4) -0.017(4)
C4 0.071(5) 0.082(7) 0.076(5) -0.009(4) 0.055(4) -0.008(5)
C5 0.063(4) 0.051(5) 0.058(4) -0.012(3) 0.030(3) -0.004(4)
C6 0.048(4) 0.044(5) 0.044(3) -0.004(3) 0.021(3) -0.004(3)
C7 0.051(4) 0.043(4) 0.039(3) -0.004(3) 0.016(3) 0.001(4)
C8 0.059(4) 0.043(4) 0.038(3) -0.003(3) 0.021(3) 0.000(4)
C9 0.059(4) 0.036(4) 0.039(3) 0.001(3) 0.013(3) -0.003(3)
C10 0.054(4) 0.049(5) 0.052(3) 0.006(3) 0.029(3) 0.004(4)
C11 0.060(4) 0.048(5) 0.047(3) -0.001(3) 0.024(3) -0.001(4)
C12 0.057(4) 0.069(6) 0.053(4) 0.008(4) 0.028(3) -0.007(4)
C13 0.077(5) 0.054(5) 0.051(4) 0.004(4) 0.027(3) -0.006(4)
C14 0.065(5) 0.078(6) 0.052(4) -0.007(4) 0.023(3) -0.014(5)
C15 0.064(5) 0.112(8) 0.061(4) 0.006(5) -0.004(4) -0.039(5)
C16 0.110(7) 0.177(12) 0.062(5) -0.042(6) 0.028(5) 0.001(7)
C17 0.087(6) 0.131(10) 0.065(5) 0.023(6) 0.003(4) -0.024(6)
C18 0.049(4) 0.042(5) 0.069(4) 0.006(4) 0.020(3) 0.004(4)
C19 0.071(5) 0.066(6) 0.077(5) 0.015(4) 0.023(4) -0.010(5)
C20 0.148(9) 0.060(7) 0.187(10) 0.029(7) 0.097(8) 0.028(7)
C21 0.102(6) 0.089(7) 0.070(5) 0.042(5) -0.013(4) -0.024(6)
N1 0.053(3) 0.042(4) 0.032(2) -0.002(2) 0.017(2) 0.007(3)
N2 0.047(3) 0.038(3) 0.040(3) 0.003(2) 0.018(2) 0.000(3)
O1 0.051(2) 0.050(3) 0.066(3) -0.005(2) 0.033(2) -0.004(2)
P1 0.0431(9) 0.0518(12) 0.0454(8) -0.0043(8) 0.0173(7) -0.0019(9)
I1 0.0905(4) 0.0497(3) 0.0506(3) 0.0018(2) 0.0403(2) 0.0067(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
C1 C6 1.375(8) . ?
C1 C2 1.382(8) . ?
C1 H1 0.9500 . ?
C2 O1 1.374(8) . ?
C2 C3 1.378(8) . ?
C3 C4 1.377(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(8) . ?
C5 H5 0.9500 . ?
C6 N1 1.432(7) . ?
C7 N2 1.324(7) . ?
C7 N1 1.345(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.336(8) . ?
C8 N1 1.377(7) . ?
C8 H8 0.9500 . ?
C9 N2 1.374(7) . ?
C9 H9 0.9500 . ?
C10 N2 1.481(6) . ?
C10 C11 1.518(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.526(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.487(10) . ?
C14 C15 1.499(9) . ?
C14 C17 1.526(11) . ?
C14 P1 1.880(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.490(9) . ?
C18 C20 1.531(10) . ?
C18 C21 1.536(9) . ?
C18 P1 1.853(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1 P1 1.674(4) . ?
O2A C25A 1.493(10) . ?
O2A C22A 1.494(10) . ?
C22A C23A 1.482(10) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C25A C24A 1.502(10) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C23B C22B 1.491(10) . ?
C23B C24B 1.512(10) . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C24A C23A 1.503(10) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
O2B C22B 1.484(10) . ?
O2B C25B 1.503(16) . ?
C24B C25B 1.503(10) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?

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
C6 C1 C2 119.4(6) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
O1 C2 C3 114.6(6) . . ?
O1 C2 C1 124.5(5) . . ?
C3 C2 C1 121.0(7) . . ?
C2 C3 C4 119.1(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.9(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C5 C6 C1 121.3(6) . . ?
C5 C6 N1 119.1(6) . . ?
C1 C6 N1 119.6(5) . . ?
N2 C7 N1 109.3(5) . . ?
N2 C7 H7 125.3 . . ?
N1 C7 H7 125.3 . . ?
C9 C8 N1 108.2(5) . . ?
C9 C8 H8 125.9 . . ?
N1 C8 H8 125.9 . . ?
C8 C9 N2 107.4(5) . . ?
C8 C9 H9 126.3 . . ?
N2 C9 H9 126.3 . . ?
N2 C10 C11 109.7(5) . . ?
N2 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 110.9(5) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 112.2(6) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 112.6(7) . . ?
C16 C14 C17 107.8(7) . . ?
C15 C14 C17 107.4(6) . . ?
C16 C14 P1 108.2(5) . . ?
C15 C14 P1 116.5(5) . . ?
C17 C14 P1 103.7(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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 111.2(7) . . ?
C19 C18 C21 107.7(6) . . ?
C20 C18 C21 109.4(7) . . ?
C19 C18 P1 118.9(5) . . ?
C20 C18 P1 106.2(5) . . ?
C21 C18 P1 102.9(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 N1 C8 106.9(5) . . ?
C7 N1 C6 125.9(5) . . ?
C8 N1 C6 127.2(5) . . ?
C7 N2 C9 108.1(5) . . ?
C7 N2 C10 124.9(5) . . ?
C9 N2 C10 126.9(5) . . ?
C2 O1 P1 121.8(4) . . ?
O1 P1 C18 96.4(3) . . ?
O1 P1 C14 97.4(3) . . ?
C18 P1 C14 110.8(3) . . ?
C25A O2A C22A 110.3(19) . . ?
C23A C22A O2A 95.5(19) . . ?
C23A C22A H22A 112.7 . . ?
O2A C22A H22A 112.7 . . ?
C23A C22A H22B 112.7 . . ?
O2A C22A H22B 112.7 . . ?
H22A C22A H22B 110.1 . . ?
O2A C25A C24A 110.1(19) . . ?
O2A C25A H25A 109.6 . . ?
C24A C25A H25A 109.6 . . ?
O2A C25A H25B 109.6 . . ?
C24A C25A H25B 109.6 . . ?
H25A C25A H25B 108.2 . . ?
C22B C23B C24B 108(2) . . ?
C22B C23B H23A 110.1 . . ?
C24B C23B H23A 110.1 . . ?
C22B C23B H23B 110.1 . . ?
C24B C23B H23B 110.1 . . ?
H23A C23B H23B 108.4 . . ?
C25A C24A C23A 93.9(19) . . ?
C25A C24A H24A 113.0 . . ?
C23A C24A H24A 113.0 . . ?
C25A C24A H24B 113.0 . . ?
C23A C24A H24B 112.9 . . ?
H24A C24A H24B 110.4 . . ?
C22A C23A C24A 123(2) . . ?
C22A C23A H23C 106.6 . . ?
C24A C23A H23C 106.6 . . ?
C22A C23A H23D 106.6 . . ?
C24A C23A H23D 106.6 . . ?
H23C C23A H23D 106.5 . . ?
C22B O2B C25B 112.5(19) . . ?
C25B C24B C23B 106(2) . . ?
C25B C24B H24C 110.6 . . ?
C23B C24B H24C 110.6 . . ?
C25B C24B H24D 110.6 . . ?
C23B C24B H24D 110.6 . . ?
H24C C24B H24D 108.7 . . ?
O2B C22B C23B 102.1(18) . . ?
O2B C22B H22C 111.4 . . ?
C23B C22B H22C 111.4 . . ?
O2B C22B H22D 111.3 . . ?
C23B C22B H22D 111.3 . . ?
H22C C22B H22D 109.2 . . ?
C24B C25B O2B 104(2) . . ?
C24B C25B H25C 111.0 . . ?
O2B C25B H25C 111.0 . . ?
C24B C25B H25D 111.0 . . ?
O2B C25B H25D 111.0 . . ?
H25C C25B H25D 109.0 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.151

# Attachment 'compound4.cif'

data_Compound4
_database_code_depnum_ccdc_archive 'CCDC 735942'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H66 Ag4 I4 N4 O2 P2'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1660.01

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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a 2'
_symmetry_int_tables_number      45
_chemical_absolute_configuration ?

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

_cell_length_a                   17.0929(8)
_cell_length_b                   17.4818(8)
_cell_length_c                   35.3573(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10565.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10185
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6336
_exptl_absorpt_coefficient_mu    3.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            12246
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.05
_reflns_number_total             6427
_reflns_number_gt                5740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. The crystals were of
poor quality. After a number of attempts we managed to collect data
suitable for an unambiguous description of the connectivity. A
centrosymmetric pseudo-merohedral twinning was present and the
structure was refined with the twin matrix -1 0 0 0 -1 0 0 0 -1, with a
refined contribution of 0.16 for the minor of the two components.
This resulted in improved refinement parameters. On the other hand,
although the refinement did not result in non-positive definite
anisotropic displacements, several anisotropic displacements were
restrained, namely O1A, C6A-C10A, C14A-C17A, C19A-C21A, N1B, C1B,
C6B-C9B, C14B, C15B, C17B, C19B and C20B. The two independent
molecules show a very similar structure.
;

_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^)+(0.0834P)^2^+126.1140P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(4)
_refine_ls_number_reflns         6427
_refine_ls_number_parameters     538
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1B Ag 0.41257(9) 0.04403(8) 0.22224(4) 0.0421(4) Uani 1 1 d . . .
Ag2B Ag 0.52201(8) 0.09528(8) 0.15852(4) 0.0373(3) Uani 1 1 d . . .
P1B P 0.5343(3) 0.2207(3) 0.12785(10) 0.0258(10) Uani 1 1 d . . .
C1B C 0.4026(9) 0.2388(9) 0.1944(4) 0.020(3) Uani 1 1 d U . .
H1B H 0.3868 0.2036 0.1762 0.025 Uiso 1 1 calc R . .
C2B C 0.4614(10) 0.2888(9) 0.1875(4) 0.026(4) Uani 1 1 d . . .
C3B C 0.4839(10) 0.3400(10) 0.2142(4) 0.031(4) Uani 1 1 d . . .
H3B H 0.5238 0.3747 0.2091 0.037 Uiso 1 1 calc R . .
C4B C 0.4486(11) 0.3405(11) 0.2482(4) 0.039(5) Uani 1 1 d . . .
H4B H 0.4661 0.3744 0.2667 0.047 Uiso 1 1 calc R . .
C5B C 0.3880(10) 0.2931(10) 0.2565(4) 0.030(4) Uani 1 1 d . . .
H5B H 0.3623 0.2957 0.2796 0.036 Uiso 1 1 calc R . .
C6B C 0.3663(9) 0.2418(9) 0.2297(4) 0.025(4) Uani 1 1 d U . .
C7B C 0.3102(10) 0.1111(9) 0.2359(4) 0.027(4) Uani 1 1 d U . .
C8B C 0.1888(11) 0.1485(10) 0.2565(4) 0.036(4) Uani 1 1 d U . .
H8B H 0.1375 0.1455 0.2651 0.043 Uiso 1 1 calc R . .
C9B C 0.2288(10) 0.2095(10) 0.2505(4) 0.029(4) Uani 1 1 d U . .
H9B H 0.2116 0.2594 0.2542 0.035 Uiso 1 1 calc R . .
C10B C 0.2187(12) 0.0014(12) 0.2504(5) 0.047(5) Uani 1 1 d . . .
H10A H 0.1699 -0.0039 0.2641 0.057 Uiso 1 1 calc R . .
H10B H 0.2592 -0.0249 0.2646 0.057 Uiso 1 1 calc R . .
C11B C 0.2105(12) -0.0358(10) 0.2114(5) 0.040(5) Uani 1 1 d . . .
H11A H 0.2597 -0.0305 0.1980 0.048 Uiso 1 1 calc R . .
H11B H 0.2007 -0.0900 0.2148 0.048 Uiso 1 1 calc R . .
C12B C 0.1464(12) -0.0027(10) 0.1874(4) 0.041(5) Uani 1 1 d . . .
H12A H 0.0969 -0.0085 0.2005 0.049 Uiso 1 1 calc R . .
H12B H 0.1558 0.0515 0.1840 0.049 Uiso 1 1 calc R . .
C13B C 0.1406(15) -0.0393(11) 0.1502(6) 0.059(6) Uani 1 1 d . . .
H13A H 0.1895 -0.0341 0.1371 0.088 Uiso 1 1 calc R . .
H13B H 0.0999 -0.0153 0.1358 0.088 Uiso 1 1 calc R . .
H13C H 0.1287 -0.0926 0.1533 0.088 Uiso 1 1 calc R . .
C14B C 0.4807(10) 0.2359(11) 0.0822(4) 0.034(4) Uani 1 1 d U . .
C15B C 0.4934(13) 0.3060(13) 0.0603(6) 0.063(6) Uani 1 1 d U . .
H15A H 0.4652 0.3028 0.0369 0.095 Uiso 1 1 calc R . .
H15B H 0.5482 0.3119 0.0552 0.095 Uiso 1 1 calc R . .
H15C H 0.4750 0.3492 0.0745 0.095 Uiso 1 1 calc R . .
C16B C 0.4998(14) 0.1606(14) 0.0574(6) 0.066(6) Uani 1 1 d U . .
H16A H 0.4684 0.1608 0.0349 0.099 Uiso 1 1 calc R . .
H16B H 0.4881 0.1157 0.0720 0.099 Uiso 1 1 calc R . .
H16C H 0.5542 0.1604 0.0507 0.099 Uiso 1 1 calc R . .
C17B C 0.3953(10) 0.2314(11) 0.0924(5) 0.041(4) Uani 1 1 d U . .
H17A H 0.3834 0.2698 0.1110 0.061 Uiso 1 1 calc R . .
H17B H 0.3839 0.1817 0.1026 0.061 Uiso 1 1 calc R . .
H17C H 0.3641 0.2400 0.0702 0.061 Uiso 1 1 calc R . .
C18B C 0.6375(10) 0.2507(9) 0.1232(4) 0.029(4) Uani 1 1 d . . .
C19B C 0.6502(12) 0.3336(11) 0.1127(5) 0.049(5) Uani 1 1 d U . .
H19A H 0.7051 0.3451 0.1138 0.073 Uiso 1 1 calc R . .
H19B H 0.6226 0.3658 0.1302 0.073 Uiso 1 1 calc R . .
H19C H 0.6311 0.3425 0.0876 0.073 Uiso 1 1 calc R . .
C20B C 0.6805(12) 0.1970(11) 0.0952(5) 0.044(5) Uani 1 1 d U . .
H20A H 0.6616 0.2060 0.0701 0.066 Uiso 1 1 calc R . .
H20B H 0.6709 0.1447 0.1021 0.066 Uiso 1 1 calc R . .
H20C H 0.7357 0.2071 0.0962 0.066 Uiso 1 1 calc R . .
C21B C 0.6732(11) 0.2349(11) 0.1625(5) 0.044(5) Uani 1 1 d U . .
H21A H 0.6804 0.1808 0.1657 0.066 Uiso 1 1 calc R . .
H21B H 0.6387 0.2538 0.1818 0.066 Uiso 1 1 calc R . .
H21C H 0.7229 0.2603 0.1645 0.066 Uiso 1 1 calc R . .
I1B I 0.43795(7) -0.11163(6) 0.24145(3) 0.0316(3) Uani 1 1 d . . .
I2B I 0.37508(8) 0.02422(8) 0.13669(4) 0.0494(4) Uani 1 1 d . . .
N1B N 0.3033(8) 0.1877(7) 0.2371(3) 0.024(3) Uani 1 1 d U . .
N2B N 0.2396(8) 0.0860(8) 0.2473(3) 0.033(3) Uani 1 1 d U . .
O1B O 0.5004(7) 0.2939(6) 0.1515(3) 0.032(3) Uani 1 1 d . . .
Ag1A Ag 0.04933(9) 0.08488(8) 0.36465(4) 0.0417(4) Uani 1 1 d . . .
Ag2A Ag 0.09601(8) -0.02252(8) 0.43139(3) 0.0354(3) Uani 1 1 d . . .
P1A P 0.2224(3) -0.0354(2) 0.46343(10) 0.0267(10) Uani 1 1 d . . .
C1A C 0.2478(8) 0.0904(9) 0.3968(4) 0.021(3) Uani 1 1 d . . .
H1A H 0.2114 0.1062 0.4147 0.025 Uiso 1 1 calc R . .
C2A C 0.2980(10) 0.0317(9) 0.4041(4) 0.029(4) Uani 1 1 d . . .
C3A C 0.3519(10) 0.0086(10) 0.3780(5) 0.030(4) Uani 1 1 d . . .
H3A H 0.3854 -0.0320 0.3832 0.036 Uiso 1 1 calc R . .
C4A C 0.3558(11) 0.0458(10) 0.3443(4) 0.035(4) Uani 1 1 d . . .
H4A H 0.3925 0.0295 0.3266 0.042 Uiso 1 1 calc R . .
C5A C 0.3095(10) 0.1046(10) 0.3353(4) 0.030(4) Uani 1 1 d . . .
H5A H 0.3146 0.1304 0.3125 0.036 Uiso 1 1 calc R . .
C6A C 0.2528(10) 0.1258(9) 0.3620(4) 0.025(4) Uani 1 1 d U . .
C7A C 0.1208(9) 0.1840(9) 0.3519(4) 0.026(4) Uani 1 1 d U . .
C8A C 0.1623(10) 0.3031(10) 0.3368(4) 0.031(4) Uani 1 1 d U . .
H8A H 0.1600 0.3545 0.3301 0.037 Uiso 1 1 calc R . .
C9A C 0.2259(10) 0.2622(9) 0.3436(4) 0.028(4) Uani 1 1 d U . .
H9A H 0.2775 0.2785 0.3420 0.034 Uiso 1 1 calc R . .
C10A C 0.0149(10) 0.2740(11) 0.3376(5) 0.038(4) Uani 1 1 d U . .
H10C H -0.0110 0.2368 0.3215 0.046 Uiso 1 1 calc R . .
H10D H 0.0124 0.3232 0.3250 0.046 Uiso 1 1 calc R . .
C11A C -0.0311(11) 0.2795(10) 0.3764(5) 0.038(4) Uani 1 1 d . . .
H11C H -0.0857 0.2905 0.3714 0.046 Uiso 1 1 calc R . .
H11D H -0.0282 0.2307 0.3894 0.046 Uiso 1 1 calc R . .
C12A C 0.0018(11) 0.3401(11) 0.4010(5) 0.043(5) Uani 1 1 d . . .
H12C H -0.0020 0.3891 0.3883 0.051 Uiso 1 1 calc R . .
H12D H 0.0567 0.3297 0.4057 0.051 Uiso 1 1 calc R . .
C13A C -0.0429(15) 0.3436(16) 0.4391(6) 0.081(8) Uani 1 1 d . . .
H13D H -0.0982 0.3434 0.4344 0.121 Uiso 1 1 calc R . .
H13E H -0.0289 0.3896 0.4524 0.121 Uiso 1 1 calc R . .
H13F H -0.0293 0.3000 0.4543 0.121 Uiso 1 1 calc R . .
C14A C 0.2382(12) 0.0181(10) 0.5077(5) 0.044(4) Uani 1 1 d U . .
C15A C 0.2388(13) 0.1046(11) 0.4954(6) 0.053(5) Uani 1 1 d U . .
H15D H 0.2405 0.1365 0.5175 0.080 Uiso 1 1 calc R . .
H15E H 0.1923 0.1158 0.4812 0.080 Uiso 1 1 calc R . .
H15F H 0.2840 0.1145 0.4800 0.080 Uiso 1 1 calc R . .
C16A C 0.1612(14) 0.0096(13) 0.5327(6) 0.061(6) Uani 1 1 d U . .
H16D H 0.1559 -0.0426 0.5409 0.091 Uiso 1 1 calc R . .
H16E H 0.1163 0.0238 0.5180 0.091 Uiso 1 1 calc R . .
H16F H 0.1650 0.0423 0.5545 0.091 Uiso 1 1 calc R . .
C17A C 0.3069(15) 0.0014(15) 0.5326(7) 0.075(7) Uani 1 1 d U . .
H17D H 0.3539 0.0012 0.5178 0.113 Uiso 1 1 calc R . .
H17E H 0.3001 -0.0478 0.5443 0.113 Uiso 1 1 calc R . .
H17F H 0.3107 0.0399 0.5519 0.113 Uiso 1 1 calc R . .
C18A C 0.2477(10) -0.1375(9) 0.4694(4) 0.030(4) Uani 1 1 d . . .
C19A C 0.2326(11) -0.1758(11) 0.4315(5) 0.044(4) Uani 1 1 d U . .
H19D H 0.2488 -0.2283 0.4327 0.066 Uiso 1 1 calc R . .
H19E H 0.2616 -0.1499 0.4121 0.066 Uiso 1 1 calc R . .
H19F H 0.1778 -0.1734 0.4258 0.066 Uiso 1 1 calc R . .
C20A C 0.3349(12) -0.1537(12) 0.4812(5) 0.050(5) Uani 1 1 d U . .
H20D H 0.3438 -0.1346 0.5063 0.075 Uiso 1 1 calc R . .
H20E H 0.3697 -0.1287 0.4639 0.075 Uiso 1 1 calc R . .
H20F H 0.3445 -0.2078 0.4808 0.075 Uiso 1 1 calc R . .
C21A C 0.1954(12) -0.1758(11) 0.4980(5) 0.048(5) Uani 1 1 d U . .
H21D H 0.1417 -0.1675 0.4912 0.072 Uiso 1 1 calc R . .
H21E H 0.2052 -0.1546 0.5226 0.072 Uiso 1 1 calc R . .
H21F H 0.2060 -0.2297 0.4984 0.072 Uiso 1 1 calc R . .
I1A I -0.11321(6) 0.06388(6) 0.34921(3) 0.0280(3) Uani 1 1 d . . .
I2A I 0.02750(9) 0.12280(8) 0.45139(4) 0.0537(4) Uani 1 1 d . . .
N1A N 0.1996(7) 0.1899(7) 0.3536(3) 0.024(3) Uani 1 1 d . . .
N2A N 0.0973(9) 0.2519(8) 0.3419(3) 0.035(4) Uani 1 1 d . . .
O1A O 0.2996(7) -0.0070(7) 0.4396(3) 0.036(3) Uani 1 1 d U . .

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
Ag1B 0.0386(10) 0.0351(8) 0.0528(8) 0.0025(7) 0.0089(7) 0.0031(6)
Ag2B 0.0370(9) 0.0312(7) 0.0437(7) -0.0015(6) 0.0054(6) -0.0017(6)
P1B 0.025(3) 0.037(3) 0.0156(17) -0.0027(16) 0.0017(15) 0.0004(19)
C1B 0.018(7) 0.027(7) 0.017(5) 0.002(5) 0.005(5) 0.004(6)
C2B 0.030(11) 0.034(10) 0.016(7) 0.010(6) 0.003(6) 0.016(7)
C3B 0.023(11) 0.035(10) 0.034(9) -0.009(7) 0.003(7) 0.001(7)
C4B 0.034(13) 0.064(13) 0.019(8) -0.006(8) -0.013(7) -0.001(10)
C5B 0.044(12) 0.040(10) 0.005(6) -0.004(6) -0.007(6) 0.013(8)
C6B 0.020(8) 0.029(7) 0.026(6) 0.001(6) 0.007(5) 0.012(6)
C7B 0.027(8) 0.031(7) 0.021(6) 0.010(6) 0.001(5) -0.007(6)
C8B 0.027(8) 0.053(8) 0.027(6) 0.002(6) 0.005(6) 0.002(7)
C9B 0.026(8) 0.035(7) 0.025(6) -0.006(6) 0.001(5) 0.001(6)
C10B 0.048(13) 0.054(13) 0.039(10) 0.012(9) 0.003(8) -0.011(10)
C11B 0.045(14) 0.037(11) 0.038(10) 0.003(8) 0.019(8) -0.005(9)
C12B 0.063(14) 0.033(10) 0.027(8) 0.002(7) -0.009(8) -0.002(10)
C13B 0.076(18) 0.045(13) 0.055(13) -0.012(10) -0.012(11) -0.016(11)
C14B 0.026(8) 0.056(8) 0.022(6) -0.001(6) 0.005(5) 0.008(7)
C15B 0.057(10) 0.069(10) 0.065(9) 0.020(8) 0.005(8) 0.007(8)
C16B 0.061(10) 0.089(10) 0.049(8) -0.012(8) -0.015(7) 0.005(8)
C17B 0.033(8) 0.050(8) 0.039(7) 0.000(7) -0.007(6) 0.010(7)
C18B 0.026(11) 0.039(10) 0.021(7) -0.011(7) 0.000(6) -0.011(7)
C19B 0.052(9) 0.047(8) 0.046(8) 0.005(7) 0.010(7) -0.001(7)
C20B 0.045(9) 0.043(8) 0.045(7) 0.002(7) 0.000(7) -0.009(7)
C21B 0.042(9) 0.053(8) 0.037(7) 0.001(7) -0.002(6) -0.016(7)
I1B 0.0358(8) 0.0317(6) 0.0271(5) 0.0046(5) 0.0024(4) 0.0010(5)
I2B 0.0487(9) 0.0492(8) 0.0504(7) 0.0000(6) 0.0009(6) -0.0044(6)
N1B 0.028(7) 0.028(6) 0.017(5) -0.004(5) 0.000(5) 0.001(5)
N2B 0.029(7) 0.043(7) 0.027(6) -0.006(5) 0.002(5) -0.006(6)
O1B 0.039(8) 0.028(6) 0.028(6) 0.003(5) 0.013(5) 0.009(5)
Ag1A 0.0343(9) 0.0364(8) 0.0544(8) 0.0061(7) -0.0038(6) -0.0050(6)
Ag2A 0.0302(8) 0.0374(8) 0.0386(7) 0.0031(6) -0.0006(5) 0.0014(6)
P1A 0.039(3) 0.025(2) 0.0162(17) 0.0024(16) -0.0014(16) -0.0014(19)
C1A 0.007(9) 0.032(10) 0.024(7) 0.006(7) -0.002(6) -0.004(7)
C2A 0.022(11) 0.026(9) 0.041(9) 0.010(7) -0.006(7) -0.009(7)
C3A 0.021(11) 0.029(9) 0.041(9) 0.001(8) -0.002(7) 0.000(8)
C4A 0.038(12) 0.048(11) 0.021(9) -0.008(7) 0.003(7) -0.002(9)
C5A 0.017(10) 0.057(12) 0.017(7) 0.006(7) -0.004(6) 0.002(8)
C6A 0.032(8) 0.024(7) 0.020(6) -0.008(5) -0.008(5) -0.011(6)
C7A 0.024(8) 0.031(7) 0.023(6) -0.006(6) -0.005(5) 0.005(6)
C8A 0.037(8) 0.031(7) 0.023(6) 0.003(6) -0.005(6) -0.006(6)
C9A 0.034(8) 0.032(7) 0.019(6) -0.001(6) -0.006(5) -0.002(6)
C10A 0.031(8) 0.045(8) 0.039(7) -0.002(6) -0.013(6) 0.007(7)
C11A 0.040(13) 0.030(10) 0.044(10) 0.008(8) -0.001(8) 0.007(8)
C12A 0.017(11) 0.056(12) 0.055(11) -0.008(9) 0.008(8) -0.018(9)
C13A 0.08(2) 0.10(2) 0.058(14) -0.036(14) 0.014(12) 0.013(15)
C14A 0.064(9) 0.035(8) 0.033(7) -0.005(6) -0.006(7) -0.004(7)
C15A 0.058(9) 0.045(9) 0.056(8) -0.018(7) -0.006(7) -0.010(7)
C16A 0.077(10) 0.052(9) 0.054(8) -0.002(7) 0.003(8) 0.001(8)
C17A 0.082(11) 0.069(10) 0.075(10) 0.009(8) -0.022(8) -0.002(8)
C18A 0.042(12) 0.025(9) 0.023(8) -0.007(7) 0.001(7) 0.005(8)
C19A 0.050(9) 0.045(8) 0.037(7) 0.002(7) -0.008(6) 0.015(7)
C20A 0.044(9) 0.058(9) 0.050(8) 0.006(7) -0.009(7) 0.000(7)
C21A 0.053(9) 0.044(8) 0.046(7) 0.000(7) 0.006(7) 0.002(7)
I1A 0.0287(6) 0.0313(6) 0.0241(5) 0.0046(4) -0.0023(4) -0.0035(5)
I2A 0.0538(10) 0.0512(8) 0.0562(8) 0.0020(6) 0.0008(6) 0.0039(7)
N1A 0.032(9) 0.030(8) 0.008(5) 0.006(5) -0.005(5) -0.012(6)
N2A 0.045(11) 0.025(8) 0.034(8) 0.003(6) 0.011(6) 0.014(7)
O1A 0.033(6) 0.045(6) 0.032(5) 0.020(5) -0.005(4) -0.007(5)

_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
Ag1B C7B 2.162(17) . ?
Ag1B I1B 2.8381(18) . ?
Ag1B I1B 2.8959(19) 2_655 ?
Ag1B Ag2B 3.0623(19) . ?
Ag1B I2B 3.111(2) . ?
Ag1B Ag1B 3.362(3) 2_655 ?
Ag2B P1B 2.455(4) . ?
Ag2B I2B 2.8381(19) 2_655 ?
Ag2B I2B 2.906(2) . ?
Ag2B I1B 3.0244(17) 2_655 ?
P1B O1B 1.635(11) . ?
P1B C18B 1.847(17) . ?
P1B C14B 1.874(16) . ?
C1B C2B 1.35(2) . ?
C1B C6B 1.395(19) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.36(2) . ?
C2B O1B 1.438(17) . ?
C3B C4B 1.35(2) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.36(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.35(2) . ?
C5B H5B 0.9300 . ?
C6B N1B 1.46(2) . ?
C7B N2B 1.34(2) . ?
C7B N1B 1.34(2) . ?
C8B C9B 1.28(2) . ?
C8B N2B 1.43(2) . ?
C8B H8B 0.9300 . ?
C9B N1B 1.41(2) . ?
C9B H9B 0.9300 . ?
C10B N2B 1.53(2) . ?
C10B C11B 1.53(3) . ?
C10B H10A 0.9700 . ?
C10B H10B 0.9700 . ?
C11B C12B 1.50(3) . ?
C11B H11A 0.9700 . ?
C11B H11B 0.9700 . ?
C12B C13B 1.47(2) . ?
C12B H12A 0.9700 . ?
C12B H12B 0.9700 . ?
C13B H13A 0.9600 . ?
C13B H13B 0.9600 . ?
C13B H13C 0.9600 . ?
C14B C15B 1.46(3) . ?
C14B C17B 1.51(2) . ?
C14B C16B 1.62(3) . ?
C15B H15A 0.9600 . ?
C15B H15B 0.9600 . ?
C15B H15C 0.9600 . ?
C16B H16A 0.9600 . ?
C16B H16B 0.9600 . ?
C16B H16C 0.9600 . ?
C17B H17A 0.9600 . ?
C17B H17B 0.9600 . ?
C17B H17C 0.9600 . ?
C18B C19B 1.51(2) . ?
C18B C21B 1.54(2) . ?
C18B C20B 1.55(2) . ?
C19B H19A 0.9600 . ?
C19B H19B 0.9600 . ?
C19B H19C 0.9600 . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
C21B H21A 0.9600 . ?
C21B H21B 0.9600 . ?
C21B H21C 0.9600 . ?
I1B Ag1B 2.8959(19) 2_655 ?
I1B Ag2B 3.0245(17) 2_655 ?
I2B Ag2B 2.8381(19) 2_655 ?
Ag1A C7A 2.168(17) . ?
Ag1A I1A 2.8551(18) . ?
Ag1A I1A 2.8730(18) 2 ?
Ag1A Ag2A 3.1193(19) . ?
Ag1A I2A 3.160(2) . ?
Ag2A P1A 2.450(5) . ?
Ag2A I2A 2.834(2) 2 ?
Ag2A I2A 2.8854(19) . ?
Ag2A I1A 3.0086(16) 2 ?
Ag2A Ag2A 3.375(3) 2 ?
P1A O1A 1.642(12) . ?
P1A C14A 1.842(17) . ?
P1A C18A 1.849(16) . ?
C1A C2A 1.36(2) . ?
C1A C6A 1.38(2) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.37(2) . ?
C2A O1A 1.427(19) . ?
C3A C4A 1.36(2) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.34(2) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.40(2) . ?
C5A H5A 0.9300 . ?
C6A N1A 1.47(2) . ?
C7A N2A 1.30(2) . ?
C7A N1A 1.35(2) . ?
C8A C9A 1.32(2) . ?
C8A N2A 1.44(2) . ?
C8A H8A 0.9300 . ?
C9A N1A 1.39(2) . ?
C9A H9A 0.9300 . ?
C10A N2A 1.47(2) . ?
C10A C11A 1.58(2) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A C12A 1.48(2) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C12A C13A 1.55(3) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A C17A 1.50(3) . ?
C14A C15A 1.57(2) . ?
C14A C16A 1.59(3) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A C21A 1.51(2) . ?
C18A C19A 1.52(2) . ?
C18A C20A 1.57(3) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
I1A Ag1A 2.8730(18) 2 ?
I1A Ag2A 3.0086(16) 2 ?
I2A Ag2A 2.834(2) 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
C7B Ag1B I1B 126.2(4) . . ?
C7B Ag1B I1B 116.1(4) . 2_655 ?
I1B Ag1B I1B 101.55(6) . 2_655 ?
C7B Ag1B Ag2B 120.1(4) . . ?
I1B Ag1B Ag2B 111.30(6) . . ?
I1B Ag1B Ag2B 60.93(4) 2_655 . ?
C7B Ag1B I2B 96.4(4) . . ?
I1B Ag1B I2B 99.06(6) . . ?
I1B Ag1B I2B 117.07(6) 2_655 . ?
Ag2B Ag1B I2B 56.16(4) . . ?
C7B Ag1B Ag1B 165.5(4) . 2_655 ?
I1B Ag1B Ag1B 54.91(5) . 2_655 ?
I1B Ag1B Ag1B 53.31(5) 2_655 2_655 ?
Ag2B Ag1B Ag1B 65.85(5) . 2_655 ?
I2B Ag1B Ag1B 97.59(4) . 2_655 ?
P1B Ag2B I2B 118.96(11) . 2_655 ?
P1B Ag2B I2B 109.77(11) . . ?
I2B Ag2B I2B 98.55(6) 2_655 . ?
P1B Ag2B I1B 108.94(10) . 2_655 ?
I2B Ag2B I1B 101.13(5) 2_655 2_655 ?
I2B Ag2B I1B 119.57(6) . 2_655 ?
P1B Ag2B Ag1B 129.68(11) . . ?
I2B Ag2B Ag1B 111.31(6) 2_655 . ?
I2B Ag2B Ag1B 62.77(5) . . ?
I1B Ag2B Ag1B 56.82(4) 2_655 . ?
O1B P1B C18B 99.3(7) . . ?
O1B P1B C14B 99.0(7) . . ?
C18B P1B C14B 110.5(7) . . ?
O1B P1B Ag2B 116.2(4) . . ?
C18B P1B Ag2B 112.0(6) . . ?
C14B P1B Ag2B 117.7(6) . . ?
C2B C1B C6B 117.9(14) . . ?
C2B C1B H1B 121.1 . . ?
C6B C1B H1B 121.1 . . ?
C1B C2B C3B 120.7(15) . . ?
C1B C2B O1B 123.0(14) . . ?
C3B C2B O1B 116.3(15) . . ?
C4B C3B C2B 119.9(17) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 122.0(16) . . ?
C3B C4B H4B 119.0 . . ?
C5B C4B H4B 119.0 . . ?
C6B C5B C4B 117.6(14) . . ?
C6B C5B H5B 121.2 . . ?
C4B C5B H5B 121.2 . . ?
C5B C6B C1B 121.9(16) . . ?
C5B C6B N1B 120.4(13) . . ?
C1B C6B N1B 117.7(13) . . ?
N2B C7B N1B 103.7(14) . . ?
N2B C7B Ag1B 128.1(12) . . ?
N1B C7B Ag1B 128.1(11) . . ?
C9B C8B N2B 105.9(15) . . ?
C9B C8B H8B 127.1 . . ?
N2B C8B H8B 127.1 . . ?
C8B C9B N1B 108.1(16) . . ?
C8B C9B H9B 125.9 . . ?
N1B C9B H9B 125.9 . . ?
N2B C10B C11B 111.6(14) . . ?
N2B C10B H10A 109.3 . . ?
C11B C10B H10A 109.3 . . ?
N2B C10B H10B 109.3 . . ?
C11B C10B H10B 109.3 . . ?
H10A C10B H10B 108.0 . . ?
C12B C11B C10B 114.4(16) . . ?
C12B C11B H11A 108.7 . . ?
C10B C11B H11A 108.7 . . ?
C12B C11B H11B 108.7 . . ?
C10B C11B H11B 108.7 . . ?
H11A C11B H11B 107.6 . . ?
C13B C12B C11B 112.8(17) . . ?
C13B C12B H12A 109.0 . . ?
C11B C12B H12A 109.0 . . ?
C13B C12B H12B 109.0 . . ?
C11B C12B H12B 109.0 . . ?
H12A C12B H12B 107.8 . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
H13A C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C15B C14B C17B 108.3(16) . . ?
C15B C14B C16B 111.5(15) . . ?
C17B C14B C16B 106.4(16) . . ?
C15B C14B P1B 120.1(15) . . ?
C17B C14B P1B 105.0(10) . . ?
C16B C14B P1B 104.6(12) . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
H15A C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C14B C16B H16A 109.5 . . ?
C14B C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C14B C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C14B C17B H17A 109.5 . . ?
C14B C17B H17B 109.5 . . ?
H17A C17B H17B 109.5 . . ?
C14B C17B H17C 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C19B C18B C21B 109.6(14) . . ?
C19B C18B C20B 110.8(14) . . ?
C21B C18B C20B 106.1(15) . . ?
C19B C18B P1B 115.6(13) . . ?
C21B C18B P1B 104.3(11) . . ?
C20B C18B P1B 109.7(11) . . ?
C18B C19B H19A 109.5 . . ?
C18B C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C18B C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C18B C20B H20A 109.5 . . ?
C18B C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C18B C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C18B C21B H21A 109.5 . . ?
C18B C21B H21B 109.5 . . ?
H21A C21B H21B 109.5 . . ?
C18B C21B H21C 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
Ag1B I1B Ag1B 71.79(6) . 2_655 ?
Ag1B I1B Ag2B 73.26(4) . 2_655 ?
Ag1B I1B Ag2B 62.25(4) 2_655 2_655 ?
Ag2B I2B Ag2B 72.95(6) 2_655 . ?
Ag2B I2B Ag1B 71.93(5) 2_655 . ?
Ag2B I2B Ag1B 61.06(5) . . ?
C7B N1B C9B 111.0(13) . . ?
C7B N1B C6B 125.2(13) . . ?
C9B N1B C6B 123.5(13) . . ?
C7B N2B C8B 111.3(14) . . ?
C7B N2B C10B 123.2(15) . . ?
C8B N2B C10B 125.5(15) . . ?
C2B O1B P1B 124.6(9) . . ?
C7A Ag1A I1A 127.7(4) . . ?
C7A Ag1A I1A 118.0(4) . 2 ?
I1A Ag1A I1A 102.54(5) . 2 ?
C7A Ag1A Ag2A 119.6(4) . . ?
I1A Ag1A Ag2A 108.43(6) . . ?
I1A Ag1A Ag2A 60.11(4) 2 . ?
C7A Ag1A I2A 95.8(4) . . ?
I1A Ag1A I2A 95.61(6) . . ?
I1A Ag1A I2A 114.78(5) 2 . ?
Ag2A Ag1A I2A 54.71(4) . . ?
P1A Ag2A I2A 118.99(11) . 2 ?
P1A Ag2A I2A 108.99(11) . . ?
I2A Ag2A I2A 100.43(6) 2 . ?
P1A Ag2A I1A 109.78(10) . 2 ?
I2A Ag2A I1A 99.51(5) 2 2 ?
I2A Ag2A I1A 119.21(5) . 2 ?
P1A Ag2A Ag1A 129.11(11) . . ?
I2A Ag2A Ag1A 111.76(6) 2 . ?
I2A Ag2A Ag1A 63.36(5) . . ?
I1A Ag2A Ag1A 55.88(4) 2 . ?
P1A Ag2A Ag2A 151.52(10) . 2 ?
I2A Ag2A Ag2A 54.54(5) 2 2 ?
I2A Ag2A Ag2A 53.13(5) . 2 ?
I1A Ag2A Ag2A 98.69(4) 2 2 ?
Ag1A Ag2A Ag2A 67.10(4) . 2 ?
O1A P1A C14A 99.4(8) . . ?
O1A P1A C18A 99.3(7) . . ?
C14A P1A C18A 111.1(7) . . ?
O1A P1A Ag2A 116.4(4) . . ?
C14A P1A Ag2A 118.4(7) . . ?
C18A P1A Ag2A 110.4(6) . . ?
C2A C1A C6A 117.8(15) . . ?
C2A C1A H1A 121.1 . . ?
C6A C1A H1A 121.1 . . ?
C1A C2A C3A 121.3(15) . . ?
C1A C2A O1A 122.4(15) . . ?
C3A C2A O1A 116.2(15) . . ?
C4A C3A C2A 119.0(16) . . ?
C4A C3A H3A 120.5 . . ?
C2A C3A H3A 120.5 . . ?
C5A C4A C3A 123.1(16) . . ?
C5A C4A H4A 118.4 . . ?
C3A C4A H4A 118.4 . . ?
C4A C5A C6A 117.0(15) . . ?
C4A C5A H5A 121.5 . . ?
C6A C5A H5A 121.5 . . ?
C1A C6A C5A 121.6(15) . . ?
C1A C6A N1A 118.7(13) . . ?
C5A C6A N1A 119.6(13) . . ?
N2A C7A N1A 104.4(15) . . ?
N2A C7A Ag1A 127.7(12) . . ?
N1A C7A Ag1A 127.9(11) . . ?
C9A C8A N2A 105.9(15) . . ?
C9A C8A H8A 127.0 . . ?
N2A C8A H8A 127.0 . . ?
C8A C9A N1A 105.9(15) . . ?
C8A C9A H9A 127.1 . . ?
N1A C9A H9A 127.1 . . ?
N2A C10A C11A 113.7(13) . . ?
N2A C10A H10C 108.8 . . ?
C11A C10A H10C 108.8 . . ?
N2A C10A H10D 108.8 . . ?
C11A C10A H10D 108.8 . . ?
H10C C10A H10D 107.7 . . ?
C12A C11A C10A 111.3(15) . . ?
C12A C11A H11C 109.4 . . ?
C10A C11A H11C 109.4 . . ?
C12A C11A H11D 109.4 . . ?
C10A C11A H11D 109.4 . . ?
H11C C11A H11D 108.0 . . ?
C11A C12A C13A 110.6(17) . . ?
C11A C12A H12C 109.5 . . ?
C13A C12A H12C 109.5 . . ?
C11A C12A H12D 109.5 . . ?
C13A C12A H12D 109.5 . . ?
H12C C12A H12D 108.1 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C17A C14A C15A 110.2(17) . . ?
C17A C14A C16A 107.5(17) . . ?
C15A C14A C16A 104.4(16) . . ?
C17A C14A P1A 121.1(16) . . ?
C15A C14A P1A 104.8(12) . . ?
C16A C14A P1A 107.7(13) . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C21A C18A C19A 107.1(15) . . ?
C21A C18A C20A 107.6(14) . . ?
C19A C18A C20A 108.5(14) . . ?
C21A C18A P1A 111.5(12) . . ?
C19A C18A P1A 106.6(11) . . ?
C20A C18A P1A 115.2(12) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
Ag1A I1A Ag1A 73.15(5) . 2 ?
Ag1A I1A Ag2A 75.59(5) . 2 ?
Ag1A I1A Ag2A 64.01(4) 2 2 ?
Ag2A I2A Ag2A 72.33(6) 2 . ?
Ag2A I2A Ag1A 73.49(5) 2 . ?
Ag2A I2A Ag1A 61.93(4) . . ?
C7A N1A C9A 112.4(13) . . ?
C7A N1A C6A 124.4(13) . . ?
C9A N1A C6A 123.0(13) . . ?
C7A N2A C8A 111.3(14) . . ?
C7A N2A C10A 124.3(16) . . ?
C8A N2A C10A 124.3(14) . . ?
C2A O1A P1A 125.4(10) . . ?

_diffrn_measured_fraction_theta_max 0.831
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.831
_refine_diff_density_max         1.381
_refine_diff_density_min         -2.582
_refine_diff_density_rms         0.575