# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C20H56N8Ag4I12

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H56 Ag4 I12 N8'
_chemical_formula_weight         2363.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'


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

_cell_length_a                   14.3171(3)
_cell_length_b                   17.6113(3)
_cell_length_c                   20.4106(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5146.38(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5446
_cell_measurement_theta_min      3.2310
_cell_measurement_theta_max      28.1670

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4224
_exptl_absorpt_coefficient_mu    8.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2744
_exptl_absorpt_correction_T_max  0.7798
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13933
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5051
_reflns_number_gt                4095
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+11.3412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5051
_refine_ls_number_parameters     205
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.60364(5) 0.52188(4) 0.64856(3) 0.04612(17) Uani 1 1 d . . .
Ag2 Ag 0.59722(6) 0.71609(4) 0.41744(3) 0.0570(2) Uani 1 1 d U . .
I1 I 0.53973(4) 0.61796(3) 0.75099(2) 0.03687(14) Uani 1 1 d . . .
I2 I 0.79502(4) 0.49761(3) 0.64658(2) 0.03672(14) Uani 1 1 d . . .
I3 I 0.55771(4) 0.61046(3) 0.53308(2) 0.03497(13) Uani 1 1 d . . .
I4 I 0.52454(4) 0.85516(3) 0.46103(2) 0.03209(13) Uani 1 1 d . . .
I5 I 0.49790(4) 0.61965(3) 0.32906(2) 0.03881(15) Uani 1 1 d . . .
I6 I 0.78681(4) 0.74012(3) 0.39526(2) 0.03678(14) Uani 1 1 d . . .
N1 N 0.1538(4) 0.4992(3) 0.6161(3) 0.0241(12) Uani 1 1 d D . .
N2 N 0.3485(5) 0.5309(4) 0.5918(3) 0.0417(16) Uani 1 1 d . . .
H2A H 0.3943 0.5653 0.5863 0.050 Uiso 1 1 calc RU . .
H2B H 0.3739 0.4844 0.5880 0.050 Uiso 1 1 calc RU . .
N3 N 0.1582(5) 0.7440(3) 0.3502(2) 0.0298(14) Uani 1 1 d . . .
H3C H 0.1402 0.7936 0.3510 0.036 Uiso 1 1 calc RU . .
N4 N 0.3532(4) 0.7846(3) 0.3520(2) 0.0331(14) Uani 1 1 d . . .
H4A H 0.3939 0.8235 0.3529 0.040 Uiso 1 1 calc RU . .
H4B H 0.3863 0.7411 0.3513 0.040 Uiso 1 1 calc RU . .
C1 C 0.1960(6) 0.4872(4) 0.5498(3) 0.0322(17) Uani 1 1 d . . .
H1A H 0.1491 0.4953 0.5163 0.039 Uiso 1 1 calc RU . .
H1B H 0.2183 0.4353 0.5460 0.039 Uiso 1 1 calc RU . .
C2 C 0.2762(6) 0.5415(4) 0.5396(3) 0.0367(19) Uani 1 1 d . . .
H2C H 0.3041 0.5328 0.4969 0.044 Uiso 1 1 calc RU . .
H2D H 0.2532 0.5933 0.5407 0.044 Uiso 1 1 calc RU . .
C3 C 0.3076(6) 0.5397(4) 0.6590(3) 0.0375(19) Uani 1 1 d . . .
H3A H 0.2872 0.5917 0.6653 0.045 Uiso 1 1 calc RU . .
H3B H 0.3548 0.5285 0.6917 0.045 Uiso 1 1 calc RU . .
C4 C 0.2254(5) 0.4866(4) 0.6679(3) 0.0293(16) Uani 1 1 d . . .
H4C H 0.2469 0.4344 0.6661 0.035 Uiso 1 1 calc RU . .
H4D H 0.1975 0.4949 0.7106 0.035 Uiso 1 1 calc RU . .
C5 C 0.0705(6) 0.4498(4) 0.6259(4) 0.0384(18) Uani 1 1 d . . .
H5A H 0.0444 0.4591 0.6685 0.058 Uiso 1 1 calc RU . .
H5B H 0.0887 0.3975 0.6226 0.058 Uiso 1 1 calc RU . .
H5C H 0.0247 0.4610 0.5930 0.058 Uiso 1 1 calc RU . .
C6 C 0.2175(6) 0.7330(4) 0.2905(3) 0.040(2) Uani 1 1 d . . .
H6A H 0.2430 0.6820 0.2901 0.048 Uiso 1 1 calc RU . .
H6B H 0.1799 0.7396 0.2514 0.048 Uiso 1 1 calc RU . .
C7 C 0.2953(5) 0.7898(4) 0.2910(3) 0.0333(17) Uani 1 1 d . . .
H7A H 0.2693 0.8405 0.2875 0.040 Uiso 1 1 calc RU . .
H7B H 0.3350 0.7813 0.2531 0.040 Uiso 1 1 calc RU . .
C8 C 0.2941(5) 0.7866(4) 0.4128(3) 0.0318(17) Uani 1 1 d . . .
H8A H 0.3329 0.7760 0.4506 0.038 Uiso 1 1 calc RU . .
H8B H 0.2679 0.8370 0.4180 0.038 Uiso 1 1 calc RU . .
C9 C 0.2168(6) 0.7301(4) 0.4098(3) 0.0342(18) Uani 1 1 d . . .
H9A H 0.1785 0.7342 0.4488 0.041 Uiso 1 1 calc RU . .
H9B H 0.2426 0.6792 0.4082 0.041 Uiso 1 1 calc RU . .
C10 C 0.0726(6) 0.6972(4) 0.3496(3) 0.0377(18) Uani 1 1 d . . .
H10A H 0.0313 0.7140 0.3837 0.057 Uiso 1 1 calc RU . .
H10B H 0.0888 0.6450 0.3567 0.057 Uiso 1 1 calc RU . .
H10C H 0.0420 0.7024 0.3079 0.057 Uiso 1 1 calc RU . .
H1 H 0.130(5) 0.545(2) 0.620(3) 0.045(3) Uiso 1 1 d DU . .

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 0.0390(4) 0.0514(4) 0.0479(3) -0.0001(3) 0.0020(3) 0.0034(3)
Ag2 0.0493(5) 0.0508(4) 0.0709(4) -0.0140(3) -0.0024(4) -0.0028(3)
I1 0.0383(3) 0.0345(2) 0.0377(3) 0.00088(19) 0.0106(2) 0.0035(2)
I2 0.0325(3) 0.0357(2) 0.0420(3) -0.00176(19) 0.0014(2) 0.0058(2)
I3 0.0366(3) 0.0353(2) 0.0330(2) 0.00739(18) 0.0017(2) -0.0056(2)
I4 0.0318(3) 0.0316(2) 0.0329(2) 0.00012(18) -0.0020(2) -0.0038(2)
I5 0.0492(4) 0.0293(2) 0.0380(3) -0.00109(18) -0.0061(3) -0.0049(2)
I6 0.0393(3) 0.0329(2) 0.0381(3) 0.00128(19) 0.0029(2) 0.0034(2)
N1 0.018(3) 0.024(3) 0.030(3) -0.005(2) -0.001(3) 0.002(2)
N2 0.030(4) 0.042(3) 0.052(4) 0.008(3) 0.007(3) -0.003(3)
N3 0.032(4) 0.026(3) 0.032(3) 0.001(2) -0.001(3) -0.001(3)
N4 0.023(4) 0.042(3) 0.034(3) -0.006(2) 0.004(3) -0.008(3)
C1 0.037(5) 0.031(3) 0.028(3) -0.004(3) 0.003(3) 0.003(3)
C2 0.042(5) 0.037(4) 0.031(4) 0.005(3) 0.005(4) -0.001(4)
C3 0.039(5) 0.032(4) 0.041(4) 0.001(3) -0.013(4) -0.005(4)
C4 0.027(4) 0.034(3) 0.026(3) -0.002(3) -0.001(3) 0.000(3)
C5 0.031(5) 0.032(4) 0.053(4) -0.005(3) 0.002(4) -0.007(3)
C6 0.044(6) 0.043(4) 0.031(4) -0.008(3) 0.003(4) -0.014(4)
C7 0.025(4) 0.044(4) 0.031(4) 0.005(3) 0.004(3) -0.004(3)
C8 0.029(5) 0.042(4) 0.025(3) -0.010(3) 0.000(3) -0.005(3)
C9 0.036(5) 0.034(4) 0.033(4) -0.004(3) -0.005(4) -0.009(3)
C10 0.031(5) 0.037(4) 0.046(4) 0.001(3) 0.003(4) -0.004(4)

_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 I2 2.7733(9) . ?
Ag1 I1 2.8411(7) . ?
Ag1 I3 2.9020(7) . ?
Ag1 I5 2.9215(8) 5_666 ?
Ag2 I6 2.7842(10) . ?
Ag2 I4 2.8059(8) . ?
Ag2 I5 2.8566(8) . ?
Ag2 I3 3.0580(8) . ?
I5 Ag1 2.9215(8) 5_666 ?
N1 C5 1.489(9) . ?
N1 C4 1.489(9) . ?
N1 C1 1.499(8) . ?
N1 H1 0.89(2) . ?
N2 C2 1.498(9) . ?
N2 C3 1.499(9) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C10 1.476(9) . ?
N3 C6 1.498(9) . ?
N3 C9 1.499(9) . ?
N3 H3C 0.9100 . ?
N4 C7 1.499(8) . ?
N4 C8 1.502(8) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C1 C2 1.510(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.514(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.497(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.489(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Ag1 I1 114.88(3) . . ?
I2 Ag1 I3 107.15(3) . . ?
I1 Ag1 I3 101.80(2) . . ?
I2 Ag1 I5 111.25(3) . 5_666 ?
I1 Ag1 I5 103.46(2) . 5_666 ?
I3 Ag1 I5 118.22(3) . 5_666 ?
I6 Ag2 I4 106.28(3) . . ?
I6 Ag2 I5 118.23(3) . . ?
I4 Ag2 I5 122.32(3) . . ?
I6 Ag2 I3 113.47(3) . . ?
I4 Ag2 I3 102.57(3) . . ?
I5 Ag2 I3 91.93(2) . . ?
Ag1 I3 Ag2 155.78(3) . . ?
Ag2 I5 Ag1 131.01(3) . 5_666 ?
C5 N1 C4 111.7(5) . . ?
C5 N1 C1 111.3(5) . . ?
C4 N1 C1 110.0(6) . . ?
C5 N1 H1 102(5) . . ?
C4 N1 H1 110(5) . . ?
C1 N1 H1 111(5) . . ?
C2 N2 C3 111.6(6) . . ?
C2 N2 H2A 109.3 . . ?
C3 N2 H2A 109.3 . . ?
C2 N2 H2B 109.3 . . ?
C3 N2 H2B 109.3 . . ?
H2A N2 H2B 108.0 . . ?
C10 N3 C6 113.1(5) . . ?
C10 N3 C9 112.4(5) . . ?
C6 N3 C9 108.8(6) . . ?
C10 N3 H3C 107.5 . . ?
C6 N3 H3C 107.5 . . ?
C9 N3 H3C 107.5 . . ?
C7 N4 C8 111.9(6) . . ?
C7 N4 H4A 109.2 . . ?
C8 N4 H4A 109.2 . . ?
C7 N4 H4B 109.2 . . ?
C8 N4 H4B 109.2 . . ?
H4A N4 H4B 107.9 . . ?
N1 C1 C2 110.0(5) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 110.4(5) . . ?
N2 C2 H2C 109.6 . . ?
C1 C2 H2C 109.6 . . ?
N2 C2 H2D 109.6 . . ?
C1 C2 H2D 109.6 . . ?
H2C C2 H2D 108.1 . . ?
N2 C3 C4 110.5(6) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C3 111.0(5) . . ?
N1 C4 H4C 109.4 . . ?
C3 C4 H4C 109.4 . . ?
N1 C4 H4D 109.4 . . ?
C3 C4 H4D 109.4 . . ?
H4C C4 H4D 108.0 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N3 109.3(5) . . ?
C7 C6 H6A 109.8 . . ?
N3 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
N3 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C6 C7 N4 112.1(6) . . ?
C6 C7 H7A 109.2 . . ?
N4 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
N4 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 N4 111.7(5) . . ?
C9 C8 H8A 109.3 . . ?
N4 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
N4 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 N3 109.8(6) . . ?
C8 C9 H9A 109.7 . . ?
N3 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
N3 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.177
_refine_diff_density_min         -2.215
_refine_diff_density_rms         0.221
_database_code_depnum_ccdc_archive 'CCDC 950667'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C10H32N4O2Ag2I6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H32 Ag2 I6 N4 O2'
_chemical_formula_weight         1217.54

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   7.7685(3)
_cell_length_b                   14.0322(4)
_cell_length_c                   12.8393(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.638(3)
_cell_angle_gamma                90.00
_cell_volume                     1395.02(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    8.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2114
_exptl_absorpt_correction_T_max  0.5651
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5766
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2734
_reflns_number_gt                2292
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0205P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.00275(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2734
_refine_ls_number_parameters     119
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.40575(7) 0.41607(3) 0.10036(4) 0.04697(16) Uani 1 1 d . . .
I1 I 0.42121(5) 0.21363(2) 0.09272(3) 0.03857(13) Uani 1 1 d . . .
I2 I 0.26325(5) 0.48835(3) -0.09752(3) 0.03711(13) Uani 1 1 d . . .
I3 I 0.22475(5) 0.45993(3) 0.27571(3) 0.04228(14) Uani 1 1 d . . .
O1 O 0.0713(7) 0.2801(4) 0.7549(4) 0.0621(13) Uani 1 1 d D . .
N1 N 0.8695(6) 0.3341(3) 0.9104(4) 0.0382(12) Uani 1 1 d . . .
H1A H 0.8693 0.3970 0.9246 0.046 Uiso 1 1 calc R . .
H1B H 0.9481 0.3235 0.8639 0.046 Uiso 1 1 calc R . .
N2 N 0.7421(6) 0.1434(3) 0.9382(3) 0.0291(10) Uani 1 1 d . . .
H2A H 0.6628 0.1563 0.9848 0.035 Uiso 1 1 calc R . .
C1 C 0.6955(8) 0.3053(3) 0.8638(5) 0.0362(14) Uani 1 1 d . . .
H1C H 0.6677 0.3404 0.7995 0.043 Uiso 1 1 calc R . .
H1D H 0.6092 0.3205 0.9117 0.043 Uiso 1 1 calc R . .
C2 C 0.9198(8) 0.2801(4) 1.0088(5) 0.0400(15) Uani 1 1 d . . .
H2B H 0.8409 0.2954 1.0612 0.048 Uiso 1 1 calc R . .
H2C H 1.0353 0.2986 1.0357 0.048 Uiso 1 1 calc R . .
C3 C 0.6925(8) 0.1996(4) 0.8412(5) 0.0391(15) Uani 1 1 d . . .
H3A H 0.5776 0.1811 0.8133 0.047 Uiso 1 1 calc R . .
H3B H 0.7722 0.1855 0.7889 0.047 Uiso 1 1 calc R . .
C4 C 0.9149(7) 0.1736(3) 0.9873(4) 0.0351(14) Uani 1 1 d . . .
H4A H 1.0034 0.1574 0.9411 0.042 Uiso 1 1 calc R . .
H4B H 0.9399 0.1392 1.0524 0.042 Uiso 1 1 calc R . .
C5 C 0.7359(8) 0.0394(4) 0.9176(5) 0.0451(17) Uani 1 1 d . . .
H5A H 0.8157 0.0237 0.8669 0.068 Uiso 1 1 calc R . .
H5B H 0.6212 0.0217 0.8913 0.068 Uiso 1 1 calc R . .
H5C H 0.7668 0.0055 0.9813 0.068 Uiso 1 1 calc R . .
H6 H 0.103(13) 0.225(2) 0.743(8) 0.15(5) Uiso 1 1 d D . .
H7 H 0.125(11) 0.321(4) 0.725(7) 0.12(4) Uiso 1 1 d 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 0.0531(4) 0.0432(3) 0.0456(3) 0.0028(2) 0.0097(2) -0.0004(2)
I1 0.0397(3) 0.0317(2) 0.0462(3) -0.00217(17) 0.01558(17) -0.00034(17)
I2 0.0377(2) 0.0384(2) 0.0347(2) -0.00028(17) -0.00058(16) -0.00522(17)
I3 0.0475(3) 0.0422(2) 0.0386(3) 0.00462(18) 0.01288(18) 0.00175(19)
O1 0.063(4) 0.065(3) 0.063(4) 0.000(3) 0.035(3) 0.002(3)
N1 0.037(3) 0.028(2) 0.050(3) -0.005(2) 0.009(2) -0.006(2)
N2 0.036(3) 0.026(2) 0.027(3) 0.0010(19) 0.0128(19) 0.002(2)
C1 0.038(4) 0.033(3) 0.036(4) 0.008(3) -0.007(3) -0.003(3)
C2 0.039(4) 0.040(3) 0.039(4) -0.008(3) -0.010(3) -0.004(3)
C3 0.047(4) 0.036(3) 0.033(4) 0.006(3) -0.003(3) -0.005(3)
C4 0.035(4) 0.035(3) 0.035(3) 0.001(3) 0.001(2) 0.008(3)
C5 0.059(5) 0.026(3) 0.049(4) -0.002(3) 0.001(3) -0.003(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
Ag1 I3 2.8172(7) . ?
Ag1 I1 2.8452(6) . ?
Ag1 I2 2.8730(6) . ?
Ag1 I2 2.9030(6) 3_665 ?
I2 Ag1 2.9030(6) 3_665 ?
O1 H6 0.84(2) . ?
O1 H7 0.82(2) . ?
N1 C1 1.490(7) . ?
N1 C2 1.498(7) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C5 1.483(6) . ?
N2 C4 1.498(7) . ?
N2 C3 1.499(6) . ?
N2 H2A 0.9100 . ?
C1 C3 1.511(7) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 C4 1.520(7) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I3 Ag1 I1 105.716(19) . . ?
I3 Ag1 I2 116.62(2) . . ?
I1 Ag1 I2 109.652(19) . . ?
I3 Ag1 I2 114.138(19) . 3_665 ?
I1 Ag1 I2 114.89(2) . 3_665 ?
I2 Ag1 I2 95.977(17) . 3_665 ?
Ag1 I2 Ag1 84.023(17) . 3_665 ?
H6 O1 H7 113(4) . . ?
C1 N1 C2 111.6(4) . . ?
C1 N1 H1A 109.3 . . ?
C2 N1 H1A 109.3 . . ?
C1 N1 H1B 109.3 . . ?
C2 N1 H1B 109.3 . . ?
H1A N1 H1B 108.0 . . ?
C5 N2 C4 111.6(4) . . ?
C5 N2 C3 111.6(4) . . ?
C4 N2 C3 111.2(4) . . ?
C5 N2 H2A 107.4 . . ?
C4 N2 H2A 107.4 . . ?
C3 N2 H2A 107.4 . . ?
N1 C1 C3 110.0(4) . . ?
N1 C1 H1C 109.7 . . ?
C3 C1 H1C 109.7 . . ?
N1 C1 H1D 109.7 . . ?
C3 C1 H1D 109.7 . . ?
H1C C1 H1D 108.2 . . ?
N1 C2 C4 110.1(4) . . ?
N1 C2 H2B 109.6 . . ?
C4 C2 H2B 109.6 . . ?
N1 C2 H2C 109.6 . . ?
C4 C2 H2C 109.6 . . ?
H2B C2 H2C 108.1 . . ?
N2 C3 C1 111.0(4) . . ?
N2 C3 H3A 109.4 . . ?
C1 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C1 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C2 111.3(4) . . ?
N2 C4 H4A 109.4 . . ?
C2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
C2 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O1 0.90 1.86 2.743(7) 166.1 1_655
O1 H7 I1 0.82(2) 3.01(7) 3.556(5) 127(7) 4_566
O1 H6 I3 0.84(2) 2.78(4) 3.576(6) 160(9) 4_566
N1 H1A I2 0.90 2.99 3.666(5) 133.1 3_666
N1 H1A I3 0.90 3.30 3.783(4) 116.3 3_666
N2 H2A I1 0.91 2.55 3.453(5) 170.3 1_556
O1 H7 I2 0.82(2) 3.39(9) 3.727(6) 108(7) 1_556

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.145
_database_code_depnum_ccdc_archive 'CCDC 950668'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C10H32N4O2Ag2I6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H32 Ag2 I6 N4 O2'
_chemical_formula_weight         1217.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   11.430(2)
_cell_length_b                   8.6410(17)
_cell_length_c                   14.858(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.533(3)
_cell_angle_gamma                90.00
_cell_volume                     1383.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    8.124
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2934
_exptl_absorpt_correction_T_max  0.5626
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6486
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2688
_reflns_number_gt                2401
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0606P)²+0.1823P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2688
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_restrained_S_all      1.222
_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 0.14714(6) 0.01673(8) -0.00843(5) 0.0528(2) Uani 1 1 d . . .
I1 I 0.32871(4) -0.21849(5) 0.02112(3) 0.03654(17) Uani 1 1 d . . .
I2 I 0.26946(4) 0.28705(5) -0.03655(4) 0.03909(17) Uani 1 1 d . . .
I3 I 0.07445(4) 0.05958(5) 0.15982(4) 0.03872(17) Uani 1 1 d . . .
N1 N 0.5641(5) -0.0773(6) 0.3301(4) 0.0331(13) Uani 1 1 d . . .
H1A H 0.6164 -0.0137 0.3729 0.040 Uiso 1 1 calc R . .
H1B H 0.5557 -0.1637 0.3613 0.040 Uiso 1 1 calc R . .
N2 N 0.5098(5) 0.1003(7) 0.1611(4) 0.0345(13) Uani 1 1 d . . .
H2A H 0.5194 0.1865 0.1303 0.041 Uiso 1 1 calc R . .
H2B H 0.4580 0.0367 0.1180 0.041 Uiso 1 1 calc R . .
O1 O 0.5667(6) 0.4311(7) 0.1595(5) 0.0622(18) Uani 1 1 d . . .
C1 C 0.4554(6) 0.1406(8) 0.2309(5) 0.0364(16) Uani 1 1 d . . .
H1C H 0.3747 0.1869 0.1992 0.044 Uiso 1 1 calc R . .
H1D H 0.5070 0.2177 0.2734 0.044 Uiso 1 1 calc R . .
C2 C 0.6334(7) 0.0223(9) 0.2033(6) 0.0407(17) Uani 1 1 d . . .
H2C H 0.6923 0.0934 0.2453 0.049 Uiso 1 1 calc R . .
H2D H 0.6647 -0.0082 0.1528 0.049 Uiso 1 1 calc R . .
C3 C 0.6191(6) -0.1187(8) 0.2587(5) 0.0353(15) Uani 1 1 d . . .
H3A H 0.5669 -0.1942 0.2152 0.042 Uiso 1 1 calc R . .
H3B H 0.6998 -0.1654 0.2895 0.042 Uiso 1 1 calc R . .
C4 C 0.4394(6) 0.0006(9) 0.2907(5) 0.0355(15) Uani 1 1 d . . .
H4 H 0.3796 -0.0720 0.2491 0.043 Uiso 1 1 calc R . .
C5 C 0.3960(8) 0.0482(10) 0.3691(6) 0.048(2) Uani 1 1 d . . .
H5A H 0.4589 0.1093 0.4141 0.073 Uiso 1 1 calc R . .
H5B H 0.3791 -0.0420 0.4005 0.073 Uiso 1 1 calc R . .
H5C H 0.3216 0.1084 0.3440 0.073 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 0.0501(4) 0.0497(4) 0.0576(5) -0.0023(3) 0.0168(3) -0.0014(3)
I1 0.0392(3) 0.0329(3) 0.0362(3) -0.00350(19) 0.0107(2) -0.00079(18)
I2 0.0376(3) 0.0344(3) 0.0410(3) 0.0083(2) 0.0074(2) 0.00374(18)
I3 0.0369(3) 0.0390(3) 0.0402(3) -0.0029(2) 0.0129(2) 0.00078(19)
N1 0.037(3) 0.025(3) 0.031(3) 0.005(2) 0.004(2) -0.003(2)
N2 0.041(3) 0.034(3) 0.027(3) 0.001(2) 0.008(2) 0.000(3)
O1 0.059(4) 0.051(4) 0.078(5) 0.000(3) 0.024(4) -0.004(3)
C1 0.040(4) 0.035(4) 0.029(4) 0.004(3) 0.005(3) 0.005(3)
C2 0.042(4) 0.041(4) 0.039(4) 0.005(3) 0.012(3) 0.003(3)
C3 0.039(4) 0.035(4) 0.033(4) -0.001(3) 0.014(3) 0.007(3)
C4 0.026(3) 0.040(4) 0.035(4) -0.005(3) 0.003(3) -0.002(3)
C5 0.041(4) 0.073(6) 0.039(4) 0.007(4) 0.025(4) 0.008(4)

_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 I2 2.8242(9) . ?
Ag1 I1 2.8322(9) . ?
Ag1 I3 2.8460(9) 3 ?
Ag1 I3 2.9095(10) . ?
I3 Ag1 2.8460(9) 3 ?
N1 C3 1.447(9) . ?
N1 C4 1.506(8) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C1 1.418(8) . ?
N2 C2 1.500(9) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C1 C4 1.548(10) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 C3 1.509(10) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.470(10) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Ag1 I1 104.07(3) . . ?
I2 Ag1 I3 115.37(3) . 3 ?
I1 Ag1 I3 111.63(3) . 3 ?
I2 Ag1 I3 108.64(3) . . ?
I1 Ag1 I3 111.29(3) . . ?
I3 Ag1 I3 105.92(3) 3 . ?
Ag1 I3 Ag1 74.08(3) 3 . ?
C3 N1 C4 114.3(5) . . ?
C3 N1 H1A 108.7 . . ?
C4 N1 H1A 108.7 . . ?
C3 N1 H1B 108.7 . . ?
C4 N1 H1B 108.7 . . ?
H1A N1 H1B 107.6 . . ?
C1 N2 C2 112.8(6) . . ?
C1 N2 H2A 109.0 . . ?
C2 N2 H2A 109.0 . . ?
C1 N2 H2B 109.0 . . ?
C2 N2 H2B 109.0 . . ?
H2A N2 H2B 107.8 . . ?
N2 C1 C4 113.1(6) . . ?
N2 C1 H1C 109.0 . . ?
C4 C1 H1C 109.0 . . ?
N2 C1 H1D 109.0 . . ?
C4 C1 H1D 109.0 . . ?
H1C C1 H1D 107.8 . . ?
N2 C2 C3 109.4(6) . . ?
N2 C2 H2C 109.8 . . ?
C3 C2 H2C 109.8 . . ?
N2 C2 H2D 109.8 . . ?
C3 C2 H2D 109.8 . . ?
H2C C2 H2D 108.2 . . ?
N1 C3 C2 110.7(6) . . ?
N1 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 N1 110.1(6) . . ?
C5 C4 C1 111.9(6) . . ?
N1 C4 C1 107.2(5) . . ?
C5 C4 H4 109.2 . . ?
N1 C4 H4 109.2 . . ?
C1 C4 H4 109.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A I2 0.90 2.67 3.552(6) 166.5 4_666
N1 H1B I3 0.90 2.78 3.540(5) 143.2 2_545
N2 H2A O1 0.90 2.19 2.934(8) 139.7 .
N2 H2A I2 0.90 3.21 3.658(6) 112.8 .
N2 H2A I1 0.90 3.28 3.889(6) 127.0 3_655
N2 H2B I1 0.90 2.77 3.650(6) 164.7 .

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.556
_database_code_depnum_ccdc_archive 'CCDC 950669'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C13H38N2O4S4Ag10I12

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H38 Ag10 I12 N2 O4 S4'
_chemical_formula_weight         3016.19

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   13.5726(5)
_cell_length_b                   25.6551(11)
_cell_length_c                   7.9367(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.767(4)
_cell_angle_gamma                90.00
_cell_volume                     2757.64(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1694
_cell_measurement_theta_min      3.3190
_cell_measurement_theta_max      28.8360

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_exptl_absorpt_coefficient_mu    10.359
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3695
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11230
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5413
_reflns_number_gt                4130
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0384P)²+27.4894P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5413
_refine_ls_number_parameters     254
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_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 1.03708(4) 0.715386(19) 0.88124(6) 0.06859(14) Uani 1 1 d . . .
Ag2 Ag 0.84793(4) 0.64044(2) 0.86716(6) 0.07235(16) Uani 1 1 d . . .
Ag3 Ag 0.64827(4) 0.71778(2) 0.84922(6) 0.07286(16) Uani 1 1 d . . .
Ag4 Ag 0.72971(4) 0.833611(19) 0.84360(6) 0.06893(15) Uani 1 1 d . . .
Ag5 Ag 0.96756(4) 0.83661(2) 0.88058(6) 0.07096(15) Uani 1 1 d . . .
I1 I 0.84608(2) 0.748958(11) 1.00385(3) 0.03707(8) Uani 1 1 d . . .
I2 I 1.02171(3) 0.619655(14) 0.70332(4) 0.05377(10) Uani 1 1 d . . .
I3 I 0.67232(3) 0.625521(13) 0.66218(4) 0.05251(10) Uani 1 1 d . . .
I4 I 0.55675(3) 0.799606(16) 0.65639(4) 0.05829(11) Uani 1 1 d . . .
I5 I 0.84600(3) 0.908748(13) 0.68916(4) 0.05645(11) Uani 1 1 d . . .
I6 I 1.13002(3) 0.797596(15) 0.71449(4) 0.05435(10) Uani 1 1 d . . .
N1 N 0.5343(5) 0.5215(2) -0.1468(8) 0.1121(19) Uani 1 1 d U . .
H1A H 0.4932 0.5478 -0.1776 0.134 Uiso 1 1 calc R . .
H1B H 0.5804 0.5197 -0.2231 0.134 Uiso 1 1 calc R . .
S1 S 0.4069(3) 0.64842(16) 0.7398(5) 0.0864(10) Uani 0.51 1 d PU . .
S1' S 0.3147(3) 0.62858(18) 0.6438(5) 0.0958(11) Uani 0.49 1 d PU . .
S2 S 0.7921(4) 0.44722(15) 0.6945(6) 0.0996(11) Uani 0.50 1 d PU . .
S2' S 0.7993(3) 0.49938(13) 0.7799(5) 0.0796(9) Uani 0.50 1 d PU . .
C1 C 0.5224(6) 0.5276(4) 0.1532(9) 0.132(2) Uani 1 1 d DU . .
H1 H 0.4714 0.5542 0.1297 0.158 Uiso 1 1 calc R . .
C2 C 0.5839(6) 0.5340(4) 0.0202(9) 0.152(2) Uani 1 1 d DU . .
H2A H 0.6412 0.5116 0.0395 0.183 Uiso 1 1 calc R . .
H2B H 0.6070 0.5698 0.0192 0.183 Uiso 1 1 calc R . .
C4 C 0.3808(12) 0.6529(6) 0.499(2) 0.116(3) Uani 0.57 1 d PU . .
C4' C 0.3614(17) 0.6787(9) 0.544(3) 0.125(3) Uani 0.43 1 d PU . .
C5 C 0.8685(8) 0.4591(4) 0.8974(12) 0.133(3) Uani 1 1 d U . .
C6 C 0.8787(16) 0.4884(8) 0.601(3) 0.075(3) Uani 0.30 1 d PU . .
C6' C 0.8206(10) 0.4864(5) 0.5565(17) 0.123(3) Uani 0.70 1 d PU . .
C7 C 0.5539(10) 0.5375(5) 0.3173(16) 0.074(3) Uani 0.50 1 d PU . .
O1 O 0.4064(7) 0.5894(3) 0.7648(11) 0.105(2) Uani 0.60 1 d PU . .
O1' O 0.3713(11) 0.5879(6) 0.6795(18) 0.118(3) Uani 0.40 1 d PU . .
O2 O 0.6948(5) 0.4744(2) 0.7624(7) 0.1193(13) Uani 1 1 d U . .
C3 C 0.3161(6) 0.6707(4) 0.8386(11) 0.1120(17) 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
Ag1 0.0720(3) 0.0696(3) 0.0657(2) -0.0040(2) 0.0155(2) -0.0018(3)
Ag2 0.0705(3) 0.0865(3) 0.0603(2) -0.0070(2) 0.0062(2) 0.0014(3)
Ag3 0.0827(3) 0.0756(3) 0.0597(2) 0.0013(2) 0.0000(2) 0.0032(3)
Ag4 0.0734(3) 0.0701(3) 0.0625(2) 0.0104(2) -0.0016(2) 0.0051(3)
Ag5 0.0781(3) 0.0749(3) 0.0603(2) 0.0059(2) 0.0079(2) 0.0033(3)
I1 0.04235(14) 0.04264(15) 0.02630(12) 0.00092(11) 0.00296(11) 0.00282(14)
I2 0.06063(19) 0.05666(19) 0.04404(16) -0.00070(15) 0.00359(15) 0.01393(18)
I3 0.06050(19) 0.05267(18) 0.04473(16) 0.00381(14) 0.00623(15) -0.01640(17)
I4 0.05138(18) 0.0800(2) 0.04322(16) 0.00278(17) 0.00081(15) 0.01439(19)
I5 0.0821(2) 0.04506(17) 0.04206(16) 0.00212(14) 0.00286(17) 0.00248(19)
I6 0.04864(18) 0.0684(2) 0.04581(17) 0.00082(16) 0.00190(15) -0.00910(17)
N1 0.125(3) 0.108(3) 0.105(3) 0.014(3) 0.022(3) -0.046(3)
S1 0.0588(15) 0.1053(18) 0.0952(17) -0.0094(16) 0.0054(14) -0.0029(15)
S1' 0.0592(16) 0.116(2) 0.113(2) -0.0234(19) 0.0125(16) -0.0154(18)
S2 0.118(2) 0.0647(16) 0.1140(19) 0.0029(16) -0.0068(18) 0.0057(17)
S2' 0.0954(18) 0.0516(14) 0.0907(17) 0.0010(14) -0.0017(15) 0.0055(15)
C1 0.139(4) 0.129(4) 0.129(4) 0.005(3) 0.016(3) -0.035(3)
C2 0.158(4) 0.168(5) 0.131(3) 0.005(3) 0.013(3) -0.035(4)
C4 0.112(5) 0.117(5) 0.117(5) 0.003(4) 0.004(4) 0.005(4)
C4' 0.124(5) 0.125(5) 0.123(5) 0.002(4) 0.005(4) -0.002(4)
C5 0.135(4) 0.133(4) 0.130(4) -0.002(4) -0.007(4) 0.011(4)
C6 0.076(5) 0.074(5) 0.074(5) -0.002(4) 0.002(4) 0.001(4)
C6' 0.121(5) 0.123(5) 0.125(5) -0.001(4) 0.013(4) 0.003(4)
C7 0.077(4) 0.071(4) 0.072(4) -0.007(4) -0.006(4) -0.008(4)
O1 0.095(4) 0.106(4) 0.114(4) 0.003(3) 0.008(3) -0.002(3)
O1' 0.122(5) 0.116(5) 0.113(5) 0.005(4) -0.001(4) -0.004(4)
O2 0.121(2) 0.104(2) 0.132(2) 0.014(2) -0.004(2) -0.004(2)
C3 0.096(3) 0.122(3) 0.117(3) -0.012(3) 0.001(3) 0.004(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
Ag1 I6 2.8303(6) . ?
Ag1 I2 2.8338(6) . ?
Ag1 I6 2.8739(6) 4_576 ?
Ag1 I1 2.9565(6) . ?
Ag1 Ag2 3.2035(7) . ?
Ag1 Ag5 3.2499(7) . ?
Ag2 I2 2.8181(6) . ?
Ag2 I3 2.8222(6) . ?
Ag2 I5 2.8519(6) 4_576 ?
Ag2 I1 2.9886(6) . ?
Ag2 Ag3 3.3542(7) . ?
Ag3 I3 2.8243(6) . ?
Ag3 I4 2.8358(6) . ?
Ag3 I4 2.8430(6) 4_576 ?
Ag3 I1 2.9868(6) . ?
Ag3 Ag4 3.1718(7) . ?
Ag4 I5 2.8220(6) . ?
Ag4 I4 2.8322(6) . ?
Ag4 I3 2.8911(6) 4_576 ?
Ag4 I1 2.9266(6) . ?
Ag4 Ag5 3.2233(7) . ?
Ag5 I6 2.8254(6) . ?
Ag5 I2 2.8484(6) 4_576 ?
Ag5 I5 2.8506(6) . ?
Ag5 I1 2.9908(6) . ?
I2 Ag5 2.8484(6) 4_575 ?
I3 Ag4 2.8911(6) 4_575 ?
I4 Ag3 2.8430(6) 4_575 ?
I5 Ag2 2.8519(6) 4_575 ?
I6 Ag1 2.8739(6) 4_575 ?
N1 C1 1.476(11) 3_665 ?
N1 C2 1.482(10) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
S1 S1' 1.510(5) . ?
S1 O1 1.527(10) . ?
S1 C3 1.608(10) . ?
S1 O1' 1.687(15) . ?
S1 C4' 1.81(2) . ?
S1 C4 1.924(16) . ?
S1' O1' 1.317(15) . ?
S1' C4 1.628(17) . ?
S1' C4' 1.66(2) . ?
S1' O1 1.823(10) . ?
S1' C3 1.884(10) . ?
S2 S2' 1.500(5) . ?
S2 C6' 1.555(14) . ?
S2 O2 1.617(8) . ?
S2 C6 1.78(2) . ?
S2 C5 1.882(11) . ?
S2' O2 1.554(7) . ?
S2' C5 1.645(11) . ?
S2' C6' 1.845(14) . ?
S2' C6 1.86(2) . ?
C1 C7 1.368(14) . ?
C1 C2 1.397(10) . ?
C1 N1 1.476(11) 3_665 ?
C1 H1 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C4' 0.80(3) . ?
C6 C6' 0.84(2) . ?
O1 O1' 0.802(16) . ?

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
I6 Ag1 I2 115.677(19) . . ?
I6 Ag1 I6 109.544(19) . 4_576 ?
I2 Ag1 I6 111.816(19) . 4_576 ?
I6 Ag1 I1 111.358(19) . . ?
I2 Ag1 I1 112.276(19) . . ?
I6 Ag1 I1 94.141(16) 4_576 . ?
I6 Ag1 Ag2 144.27(2) . . ?
I2 Ag1 Ag2 55.241(15) . . ?
I6 Ag1 Ag2 105.357(18) 4_576 . ?
I1 Ag1 Ag2 57.881(14) . . ?
I6 Ag1 Ag5 54.857(15) . . ?
I2 Ag1 Ag5 144.76(2) . . ?
I6 Ag1 Ag5 102.840(18) 4_576 . ?
I1 Ag1 Ag5 57.384(14) . . ?
Ag2 Ag1 Ag5 110.02(2) . . ?
I2 Ag2 I3 114.151(19) . . ?
I2 Ag2 I5 112.77(2) . 4_576 ?
I3 Ag2 I5 113.54(2) . 4_576 ?
I2 Ag2 I1 111.78(2) . . ?
I3 Ag2 I1 107.977(19) . . ?
I5 Ag2 I1 94.941(16) 4_576 . ?
I2 Ag2 Ag1 55.705(15) . . ?
I3 Ag2 Ag1 138.25(2) . . ?
I5 Ag2 Ag1 106.789(19) 4_576 . ?
I1 Ag2 Ag1 56.911(14) . . ?
I2 Ag2 Ag3 142.25(2) . . ?
I3 Ag2 Ag3 53.585(14) . . ?
I5 Ag2 Ag3 104.172(19) 4_576 . ?
I1 Ag2 Ag3 55.826(14) . . ?
Ag1 Ag2 Ag3 106.85(2) . . ?
I3 Ag3 I4 113.476(19) . . ?
I3 Ag3 I4 113.03(2) . 4_576 ?
I4 Ag3 I4 112.23(2) . 4_576 ?
I3 Ag3 I1 107.973(19) . . ?
I4 Ag3 I1 111.93(2) . . ?
I4 Ag3 I1 96.965(17) 4_576 . ?
I3 Ag3 Ag4 136.50(2) . . ?
I4 Ag3 Ag4 55.917(15) . . ?
I4 Ag3 Ag4 109.35(2) 4_576 . ?
I1 Ag3 Ag4 56.649(14) . . ?
I3 Ag3 Ag2 53.528(14) . . ?
I4 Ag3 Ag2 141.70(2) . . ?
I4 Ag3 Ag2 105.548(19) 4_576 . ?
I1 Ag3 Ag2 55.878(14) . . ?
Ag4 Ag3 Ag2 105.87(2) . . ?
I5 Ag4 I4 116.776(19) . . ?
I5 Ag4 I3 108.824(19) . 4_576 ?
I4 Ag4 I3 107.99(2) . 4_576 ?
I5 Ag4 I1 113.23(2) . . ?
I4 Ag4 I1 113.857(19) . . ?
I3 Ag4 I1 93.312(16) 4_576 . ?
I5 Ag4 Ag3 148.37(2) . . ?
I4 Ag4 Ag3 56.026(15) . . ?
I3 Ag4 Ag3 102.314(18) 4_576 . ?
I1 Ag4 Ag3 58.485(14) . . ?
I5 Ag4 Ag5 55.793(15) . . ?
I4 Ag4 Ag5 147.76(2) . . ?
I3 Ag4 Ag5 103.739(18) 4_576 . ?
I1 Ag4 Ag5 57.958(14) . . ?
Ag3 Ag4 Ag5 111.65(2) . . ?
I6 Ag5 I2 113.32(2) . 4_576 ?
I6 Ag5 I5 115.055(19) . . ?
I2 Ag5 I5 109.25(2) 4_576 . ?
I6 Ag5 I1 110.497(19) . . ?
I2 Ag5 I1 96.731(17) 4_576 . ?
I5 Ag5 I1 110.50(2) . . ?
I6 Ag5 Ag4 139.17(2) . . ?
I2 Ag5 Ag4 106.799(19) 4_576 . ?
I5 Ag5 Ag4 54.956(15) . . ?
I1 Ag5 Ag4 56.042(14) . . ?
I6 Ag5 Ag1 54.996(15) . . ?
I2 Ag5 Ag1 108.527(18) 4_576 . ?
I5 Ag5 Ag1 141.26(2) . . ?
I1 Ag5 Ag1 56.370(14) . . ?
Ag4 Ag5 Ag1 105.439(19) . . ?
Ag4 I1 Ag1 122.209(17) . . ?
Ag4 I1 Ag3 64.867(16) . . ?
Ag1 I1 Ag3 124.801(16) . . ?
Ag4 I1 Ag2 123.416(16) . . ?
Ag1 I1 Ag2 65.208(15) . . ?
Ag3 I1 Ag2 68.296(15) . . ?
Ag4 I1 Ag5 65.999(15) . . ?
Ag1 I1 Ag5 66.246(15) . . ?
Ag3 I1 Ag5 124.537(16) . . ?
Ag2 I1 Ag5 124.313(17) . . ?
Ag2 I2 Ag1 69.054(17) . . ?
Ag2 I2 Ag5 99.561(18) . 4_575 ?
Ag1 I2 Ag5 96.485(18) . 4_575 ?
Ag2 I3 Ag3 72.887(17) . . ?
Ag2 I3 Ag4 100.900(18) . 4_575 ?
Ag3 I3 Ag4 101.703(18) . 4_575 ?
Ag4 I4 Ag3 68.057(17) . . ?
Ag4 I4 Ag3 95.995(18) . 4_575 ?
Ag3 I4 Ag3 98.400(18) . 4_575 ?
Ag4 I5 Ag5 69.251(17) . . ?
Ag4 I5 Ag2 97.198(18) . 4_575 ?
Ag5 I5 Ag2 98.698(18) . 4_575 ?
Ag5 I6 Ag1 70.147(17) . . ?
Ag5 I6 Ag1 99.300(18) . 4_575 ?
Ag1 I6 Ag1 99.312(16) . 4_575 ?
C1 N1 C2 114.9(6) 3_665 . ?
C1 N1 H1A 108.5 3_665 . ?
C2 N1 H1A 108.5 . . ?
C1 N1 H1B 108.5 3_665 . ?
C2 N1 H1B 108.5 . . ?
H1A N1 H1B 107.5 . . ?
S1' S1 O1 73.8(4) . . ?
S1' S1 C3 74.3(4) . . ?
O1 S1 C3 106.2(5) . . ?
S1' S1 O1' 48.3(5) . . ?
O1 S1 O1' 28.4(6) . . ?
C3 S1 O1' 104.5(7) . . ?
S1' S1 C4' 59.1(8) . . ?
O1 S1 C4' 122.2(8) . . ?
C3 S1 C4' 92.2(8) . . ?
O1' S1 C4' 94.4(9) . . ?
S1' S1 C4 55.0(5) . . ?
O1 S1 C4 100.7(6) . . ?
C3 S1 C4 111.5(6) . . ?
O1' S1 C4 75.1(7) . . ?
C4' S1 C4 24.6(8) . . ?
O1' S1' S1 72.9(7) . . ?
O1' S1' C4 96.6(9) . . ?
S1 S1' C4 75.6(6) . . ?
O1' S1' C4' 118.8(11) . . ?
S1 S1' C4' 69.6(8) . . ?
C4 S1' C4' 28.3(9) . . ?
O1' S1' O1 23.2(7) . . ?
S1 S1' O1 53.5(3) . . ?
C4 S1' O1 101.2(7) . . ?
C4' S1' O1 114.2(9) . . ?
O1' S1' C3 107.7(7) . . ?
S1 S1' C3 55.2(3) . . ?
C4 S1' C3 112.6(7) . . ?
C4' S1' C3 88.0(8) . . ?
O1 S1' C3 85.1(4) . . ?
S2' S2 C6' 74.3(6) . . ?
S2' S2 O2 59.7(3) . . ?
C6' S2 O2 101.6(6) . . ?
S2' S2 C6 68.5(7) . . ?
C6' S2 C6 28.4(8) . . ?
O2 S2 C6 117.3(8) . . ?
S2' S2 C5 56.9(4) . . ?
C6' S2 C5 110.5(6) . . ?
O2 S2 C5 93.5(4) . . ?
C6 S2 C5 85.3(8) . . ?
S2 S2' O2 63.9(3) . . ?
S2 S2' C5 73.3(4) . . ?
O2 S2' C5 106.0(5) . . ?
S2 S2' C6' 54.2(5) . . ?
O2 S2' C6' 92.2(5) . . ?
C5 S2' C6' 108.2(6) . . ?
S2 S2' C6 62.9(7) . . ?
O2 S2' C6 116.1(7) . . ?
C5 S2' C6 90.0(8) . . ?
C6' S2' C6 26.4(8) . . ?
C7 C1 C2 122.2(9) . . ?
C7 C1 N1 108.7(8) . 3_665 ?
C2 C1 N1 114.2(8) . 3_665 ?
C7 C1 H1 103.0 . . ?
C2 C1 H1 103.0 . . ?
N1 C1 H1 103.0 3_665 . ?
C1 C2 N1 113.0(7) . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
N1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4' C4 S1' 78(2) . . ?
C4' C4 S1 69.9(19) . . ?
S1' C4 S1 49.4(5) . . ?
C4 C4' S1' 74(2) . . ?
C4 C4' S1 86(2) . . ?
S1' C4' S1 51.3(7) . . ?
S2' C5 S2 49.8(3) . . ?
C6' C6 S2 60.9(17) . . ?
C6' C6 S2' 75.9(18) . . ?
S2 C6 S2' 48.6(6) . . ?
C6 C6' S2 90.7(19) . . ?
C6 C6' S2' 77.7(18) . . ?
S2 C6' S2' 51.5(4) . . ?
O1' O1 S1 87.0(13) . . ?
O1' O1 S1' 40.2(12) . . ?
S1 O1 S1' 52.7(3) . . ?
O1 O1' S1' 116.6(17) . . ?
O1 O1' S1 64.7(12) . . ?
S1' O1' S1 58.8(6) . . ?
S2' O2 S2 56.4(3) . . ?
S1 C3 S1' 50.5(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B I3 0.90 3.15 3.647(6) 117.2 1_554
N1 H1B O2 0.90 1.95 2.631(9) 131.4 1_554
N1 H1A O1' 0.90 2.20 3.049(16) 157.5 1_554
N1 H1A O1 0.90 1.63 2.527(11) 172.0 1_554

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.009
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.201
_database_code_depnum_ccdc_archive 'CCDC 950670'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C5H13N2AgI2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H13 Ag I2 N2'
_chemical_formula_weight         462.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'

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

_cell_length_a                   8.8560(8)
_cell_length_b                   9.3709(9)
_cell_length_c                   12.7384(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1057.14(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    7.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1011
_exptl_absorpt_correction_T_max  0.3084
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4723
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1096
_reflns_number_gt                1088
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+75.9531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1096
_refine_ls_number_parameters     59
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1857
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_restrained_S_all      1.332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.46608(12) 0.2500 0.37114(9) 0.0523(3) Uani 1 2 d S . .
I1 I 0.15909(8) 0.2500 0.30365(6) 0.03486(18) Uani 1 2 d S . .
I2 I 0.5000 0.0000 0.5000 0.0476(2) Uani 1 2 d S . .
N1 N 0.7222(11) 0.7500 0.3000(7) 0.041(3) Uani 1 2 d S . .
H1A H 0.6577 0.7500 0.2454 0.049 Uiso 1 2 calc SR . .
H1B H 0.6673 0.7500 0.3595 0.049 Uiso 1 2 calc SR . .
N2 N 1.0264(9) 0.7500 0.3789(7) 0.053(2) Uani 1 2 d SDU . .
C1 C 0.8124(11) 0.8761(11) 0.2964(7) 0.054(2) Uani 1 1 d U . .
H1C H 0.7476 0.9589 0.3045 0.065 Uiso 1 1 calc R . .
H1D H 0.8606 0.8826 0.2282 0.065 Uiso 1 1 calc R . .
C2 C 0.9328(11) 0.8784(10) 0.3813(7) 0.054(2) Uani 1 1 d U . .
H2A H 0.9964 0.9616 0.3718 0.065 Uiso 1 1 calc R . .
H2B H 0.8846 0.8861 0.4495 0.065 Uiso 1 1 calc R . .
C3 C 1.1437(12) 0.7058(16) 0.4538(9) 0.050(3) Uani 0.50 1 d PDU . .

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 0.0472(5) 0.0565(6) 0.0533(5) 0.000 0.0034(5) 0.000
I1 0.0296(3) 0.0332(3) 0.0418(3) 0.000 -0.0055(3) 0.000
I2 0.0461(4) 0.0471(4) 0.0496(4) 0.0142(3) 0.0071(4) 0.0108(4)
N1 0.031(4) 0.064(6) 0.027(4) 0.000 0.007(4) 0.000
N2 0.040(4) 0.065(4) 0.053(4) 0.000 0.000(3) 0.000
C1 0.058(4) 0.057(4) 0.048(3) 0.005(3) 0.004(3) 0.006(3)
C2 0.058(4) 0.051(4) 0.052(3) -0.004(3) 0.007(3) -0.015(3)
C3 0.047(4) 0.053(5) 0.050(4) 0.001(4) -0.001(4) 0.004(4)

_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 I1 2.8069(13) 6_656 ?
Ag1 I1 2.8514(13) . ?
Ag1 I2 2.8763(7) 3_656 ?
Ag1 I2 2.8763(7) . ?
I1 Ag1 2.8069(13) 6_556 ?
I2 Ag1 2.8763(7) 5_656 ?
N1 C1 1.427(11) . ?
N1 C1 1.427(11) 7_575 ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C2 1.461(11) 7_575 ?
N2 C2 1.461(11) . ?
N2 C3 1.470(12) 7_575 ?
N2 C3 1.470(12) . ?
C1 C2 1.520(14) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C3 0.83(3) 7_575 ?

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
I1 Ag1 I1 109.96(4) 6_656 . ?
I1 Ag1 I2 112.90(3) 6_656 3_656 ?
I1 Ag1 I2 105.76(3) . 3_656 ?
I1 Ag1 I2 112.90(3) 6_656 . ?
I1 Ag1 I2 105.76(3) . . ?
I2 Ag1 I2 109.07(4) 3_656 . ?
Ag1 I1 Ag1 145.06(4) 6_556 . ?
Ag1 I2 Ag1 180.0 5_656 . ?
C1 N1 C1 111.8(10) . 7_575 ?
C1 N1 H1A 109.3 . . ?
C1 N1 H1A 109.3 7_575 . ?
C1 N1 H1B 109.3 . . ?
C1 N1 H1B 109.3 7_575 . ?
H1A N1 H1B 107.9 . . ?
C2 N2 C2 110.8(9) 7_575 . ?
C2 N2 C3 128.2(8) 7_575 7_575 ?
C2 N2 C3 98.9(7) . 7_575 ?
C2 N2 C3 98.9(7) 7_575 . ?
C2 N2 C3 128.2(8) . . ?
C3 N2 C3 32.7(12) 7_575 . ?
N1 C1 C2 112.4(8) . . ?
N1 C1 H1C 109.1 . . ?
C2 C1 H1C 109.1 . . ?
N1 C1 H1D 109.1 . . ?
C2 C1 H1D 109.1 . . ?
H1C C1 H1D 107.9 . . ?
N2 C2 C1 111.8(8) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C3 C3 N2 73.6(6) 7_575 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B I2 0.90 3.30 3.981(7) 134.4 3_656
N1 H1B I2 0.90 3.30 3.981(7) 134.4 1_565
N1 H1A N2 0.90 1.96 2.864(13) 176.9 6_556

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.605
_refine_diff_density_min         -3.114
_refine_diff_density_rms         0.404
_database_code_depnum_ccdc_archive 'CCDC 913732'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C9H26N2O2S2Ag4I6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H26 Ag4 I6 N2 O2 S2'
_chemical_formula_weight         1451.32

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Ibca
_symmetry_space_group_name_Hall  '-I 2b 2c'

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

_cell_length_a                   21.0624(7)
_cell_length_b                   23.7188(7)
_cell_length_c                   24.3861(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12182.7(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4293
_cell_measurement_theta_min      2.6805
_cell_measurement_theta_max      29.0808

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10368
_exptl_absorpt_coefficient_mu    8.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2180
_exptl_absorpt_correction_T_max  0.5791
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15596
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5982
_reflns_number_gt                4331
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0417P)²+27.6526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5982
_refine_ls_number_parameters     276
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.58785(4) 0.07245(3) 0.18346(3) 0.0637(2) Uani 1 1 d . . .
Ag2 Ag 0.68747(4) 0.17805(4) 0.17609(3) 0.0611(2) Uani 1 1 d . . .
Ag3 Ag 0.57116(4) 0.18325(4) 0.09979(3) 0.0695(3) Uani 1 1 d . . .
Ag4 Ag 0.68450(4) 0.09368(4) 0.07423(4) 0.0704(3) Uani 1 1 d . . .
I1 I 0.56006(3) 0.18651(3) 0.21855(2) 0.04631(17) Uani 1 1 d . . .
I2 I 0.72421(3) 0.06250(3) 0.18825(3) 0.05555(19) Uani 1 1 d . . .
I3 I 0.70220(3) 0.21385(3) 0.06787(2) 0.05402(19) Uani 1 1 d . . .
I4 I 0.54842(3) 0.06533(3) 0.07079(3) 0.05239(18) Uani 1 1 d . . .
I5 I 0.51860(5) 0.0000 0.2500 0.0643(3) Uani 1 2 d S . .
I6 I 0.5000 0.2500 0.03004(4) 0.0569(3) Uani 1 2 d S . .
I7 I 0.7500 0.2500 0.2500 0.0419(14) Uani 0.44 2 d SPU . .
I7' I 0.76854(18) 0.23500(15) 0.24822(15) 0.0468(7) Uani 0.28 1 d P . .
I8 I 0.7500 0.02714(4) 0.0000 0.0653(3) Uani 1 2 d S . .
S2 S 0.8539(2) 0.3965(3) 0.8736(2) 0.0719(13) Uani 0.60 1 d PU . .
S2' S 0.8353(4) 0.3995(5) 0.8290(4) 0.087(2) Uani 0.40 1 d PU . .
S1 S 0.5648(2) 0.1679(3) 0.8852(2) 0.0718(14) Uani 0.60 1 d P . .
S1' S 0.5634(4) 0.1097(5) 0.8848(6) 0.124(4) Uani 0.40 1 d P A .
O1 O 0.4983(4) 0.1455(4) 0.8896(3) 0.099(3) Uani 1 1 d U A .
O2 O 0.7845(3) 0.3835(4) 0.8780(4) 0.089(2) Uani 1 1 d U . .
N1 N 0.6132(4) 0.3782(3) 0.9345(3) 0.057(2) Uani 1 1 d . . .
H1A H 0.5727 0.3710 0.9235 0.068 Uiso 1 1 calc R . .
N2 N 0.6747(4) 0.3520(4) 0.8336(3) 0.064(2) Uani 1 1 d . . .
H2A H 0.6726 0.3406 0.7985 0.077 Uiso 1 1 calc R . .
H2B H 0.7157 0.3582 0.8420 0.077 Uiso 1 1 calc R . .
C1 C 0.6100(6) 0.3960(7) 0.9915(4) 0.114(5) Uani 1 1 d . . .
H1B H 0.5972 0.3647 1.0140 0.171 Uiso 1 1 calc R . .
H1C H 0.5797 0.4260 0.9952 0.171 Uiso 1 1 calc R . .
H1D H 0.6511 0.4090 1.0031 0.171 Uiso 1 1 calc R . .
C2 C 0.6491(5) 0.3254(5) 0.9279(4) 0.066(3) Uani 1 1 d . . .
H2C H 0.6300 0.2960 0.9501 0.080 Uiso 1 1 calc R . .
H2D H 0.6924 0.3309 0.9404 0.080 Uiso 1 1 calc R . .
C3 C 0.6387(5) 0.4232(4) 0.8976(4) 0.062(3) Uani 1 1 d . . .
H3A H 0.6134 0.4570 0.9017 0.074 Uiso 1 1 calc R . .
H3B H 0.6819 0.4320 0.9082 0.074 Uiso 1 1 calc R . .
C4 C 0.6379(6) 0.4056(5) 0.8404(4) 0.070(3) Uani 1 1 d . . .
H4A H 0.6565 0.4348 0.8177 0.084 Uiso 1 1 calc R . .
H4B H 0.5944 0.3998 0.8285 0.084 Uiso 1 1 calc R . .
C5 C 0.6493(5) 0.3078(4) 0.8693(4) 0.067(3) Uani 1 1 d . . .
H5A H 0.6748 0.2740 0.8652 0.080 Uiso 1 1 calc R . .
H5B H 0.6063 0.2988 0.8580 0.080 Uiso 1 1 calc R . .
C6 C 0.5905(7) 0.1424(7) 0.8207(6) 0.121(5) Uani 1 1 d U A .
C7 C 0.605(2) 0.099(3) 0.9216(18) 0.113(19) Uani 0.36(5) 1 d PU A 1
C7' C 0.6135(11) 0.1398(13) 0.9297(9) 0.093(10) Uani 0.64(5) 1 d PU A 2
C9 C 0.8544(16) 0.4450(16) 0.8137(14) 0.103(10) Uani 0.45 1 d PU . .
C9' C 0.8684(10) 0.4605(10) 0.8582(10) 0.081(6) Uani 0.55 1 d PU . .
C8 C 0.8920(7) 0.3459(7) 0.8421(6) 0.110(4) 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
Ag1 0.0674(6) 0.0558(5) 0.0680(5) 0.0041(4) 0.0017(4) 0.0015(4)
Ag2 0.0644(5) 0.0685(6) 0.0505(4) -0.0016(4) 0.0017(4) -0.0077(4)
Ag3 0.0673(6) 0.0722(6) 0.0689(5) 0.0148(5) -0.0081(4) 0.0036(5)
Ag4 0.0723(6) 0.0678(6) 0.0710(6) -0.0127(5) 0.0081(4) 0.0039(5)
I1 0.0459(3) 0.0444(4) 0.0487(3) 0.0018(3) 0.0049(3) 0.0090(3)
I2 0.0499(4) 0.0575(4) 0.0592(4) 0.0104(3) -0.0006(3) 0.0104(3)
I3 0.0583(4) 0.0581(4) 0.0457(3) 0.0035(3) 0.0126(3) -0.0115(3)
I4 0.0502(4) 0.0487(4) 0.0583(4) 0.0027(3) -0.0080(3) 0.0027(3)
I5 0.0543(6) 0.0614(6) 0.0772(7) 0.0205(5) 0.000 0.000
I6 0.0635(6) 0.0546(6) 0.0528(5) 0.000 0.000 0.0169(5)
I7 0.0412(17) 0.0408(16) 0.0437(14) 0.0006(9) 0.0006(9) -0.0040(9)
I7' 0.0459(18) 0.0420(17) 0.0525(18) 0.0021(14) -0.0032(14) -0.0144(17)
I8 0.0736(7) 0.0503(6) 0.0719(6) 0.000 0.0315(5) 0.000
S2 0.042(2) 0.107(4) 0.067(3) -0.009(3) -0.003(2) -0.008(2)
S2' 0.050(4) 0.127(6) 0.085(5) 0.010(5) -0.012(4) -0.003(4)
S1 0.045(3) 0.092(4) 0.078(3) -0.006(3) 0.006(2) -0.010(3)
S1' 0.051(5) 0.115(9) 0.206(13) 0.006(8) 0.002(7) 0.002(6)
O1 0.049(4) 0.154(7) 0.095(5) -0.010(5) 0.007(4) -0.009(5)
O2 0.048(4) 0.092(5) 0.126(6) 0.001(5) 0.022(4) -0.006(4)
N1 0.049(5) 0.071(6) 0.051(4) -0.020(4) 0.008(4) -0.010(4)
N2 0.080(6) 0.063(6) 0.049(5) -0.007(4) 0.012(4) 0.004(5)
C1 0.108(11) 0.177(15) 0.058(7) -0.048(9) 0.034(7) -0.035(10)
C2 0.064(7) 0.067(7) 0.068(7) 0.009(6) 0.007(5) 0.012(6)
C3 0.063(7) 0.043(6) 0.078(7) -0.019(5) 0.026(6) 0.003(5)
C4 0.088(9) 0.063(7) 0.060(7) 0.020(6) -0.001(6) 0.010(6)
C5 0.076(8) 0.050(6) 0.074(7) 0.000(6) 0.016(6) 0.008(6)
C6 0.106(8) 0.156(10) 0.101(8) 0.009(7) 0.014(7) 0.011(8)
C7 0.113(19) 0.113(19) 0.113(19) 0.0001(10) -0.0001(10) 0.0001(10)
C7' 0.093(10) 0.093(10) 0.093(10) 0.0000(10) -0.0001(10) 0.0001(10)
C9 0.103(13) 0.100(13) 0.106(13) 0.024(9) 0.015(9) -0.003(9)
C9' 0.073(10) 0.074(10) 0.097(10) 0.003(8) 0.006(8) -0.011(8)
C8 0.088(6) 0.121(7) 0.120(6) -0.009(6) 0.010(6) 0.013(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 I5 2.7773(10) . ?
Ag1 I4 2.8754(10) . ?
Ag1 I2 2.8840(11) . ?
Ag1 I1 2.8972(10) . ?
Ag1 Ag2 3.2724(12) . ?
Ag1 Ag3 3.3456(12) . ?
Ag2 I3 2.7896(10) . ?
Ag2 I7' 2.799(3) . ?
Ag2 I7 2.8098(8) . ?
Ag2 I2 2.8632(11) . ?
Ag2 I1 2.8835(10) . ?
Ag2 I7' 2.919(3) 13_655 ?
Ag2 Ag3 3.0788(12) . ?
Ag2 Ag4 3.1905(12) . ?
Ag3 I6 2.7652(10) . ?
Ag3 I1 2.9064(10) . ?
Ag3 I4 2.9245(11) . ?
Ag3 I3 2.9581(11) . ?
Ag3 Ag4 3.2560(13) . ?
Ag4 I8 2.7696(10) . ?
Ag4 I3 2.8788(11) . ?
Ag4 I4 2.9453(11) . ?
Ag4 I2 2.9964(11) . ?
I5 Ag1 2.7773(10) 8_445 ?
I6 Ag3 2.7652(10) 6_554 ?
I7 I7' 0.530(4) 13_655 ?
I7 I7' 0.530(4) . ?
I7 Ag2 2.8098(8) 13_655 ?
I7' I7' 1.060(9) 13_655 ?
I7' Ag2 2.919(3) 13_655 ?
I8 Ag4 2.7696(10) 7_644 ?
S2 S2' 1.158(9) . ?
S2 O2 1.498(8) . ?
S2 C9' 1.59(2) . ?
S2 C8 1.636(16) . ?
S2 C9 1.86(3) . ?
S2' C9 1.21(3) . ?
S2' O2 1.647(11) . ?
S2' C9' 1.76(3) . ?
S2' C8 1.775(17) . ?
S1 S1' 1.380(12) . ?
S1 O1 1.501(9) . ?
S1 C7' 1.64(2) . ?
S1 C6 1.771(16) . ?
S1 C7 2.04(6) . ?
S1' C7 1.28(5) . ?
S1' O1 1.617(13) . ?
S1' C7' 1.68(3) . ?
S1' C6 1.84(2) . ?
N1 C1 1.456(12) . ?
N1 C2 1.471(12) . ?
N1 C3 1.496(12) . ?
N1 H1A 0.9100 . ?
N2 C5 1.463(12) . ?
N2 C4 1.498(13) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C5 1.490(14) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.455(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C9 C9' 1.18(4) . ?

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
I5 Ag1 I4 111.73(3) . . ?
I5 Ag1 I2 116.66(3) . . ?
I4 Ag1 I2 108.76(3) . . ?
I5 Ag1 I1 107.40(3) . . ?
I4 Ag1 I1 106.18(3) . . ?
I2 Ag1 I1 105.40(3) . . ?
I5 Ag1 Ag2 147.39(3) . . ?
I4 Ag1 Ag2 100.24(3) . . ?
I2 Ag1 Ag2 54.99(3) . . ?
I1 Ag1 Ag2 55.32(2) . . ?
I5 Ag1 Ag3 141.92(4) . . ?
I4 Ag1 Ag3 55.46(2) . . ?
I2 Ag1 Ag3 101.16(3) . . ?
I1 Ag1 Ag3 54.93(2) . . ?
Ag2 Ag1 Ag3 55.43(2) . . ?
I3 Ag2 I7' 112.32(7) . . ?
I3 Ag2 I7 111.71(3) . . ?
I7' Ag2 I7 10.84(9) . . ?
I3 Ag2 I2 111.06(3) . . ?
I7' Ag2 I2 103.42(9) . . ?
I7 Ag2 I2 112.85(3) . . ?
I3 Ag2 I1 114.96(3) . . ?
I7' Ag2 I1 107.97(9) . . ?
I7 Ag2 I1 99.42(3) . . ?
I2 Ag2 I1 106.32(3) . . ?
I3 Ag2 I7' 110.36(7) . 13_655 ?
I7' Ag2 I7' 21.24(17) . 13_655 ?
I7 Ag2 I7' 10.39(8) . 13_655 ?
I2 Ag2 I7' 121.68(8) . 13_655 ?
I1 Ag2 I7' 91.10(8) . 13_655 ?
I3 Ag2 Ag3 60.30(3) . . ?
I7' Ag2 Ag3 147.77(9) . . ?
I7 Ag2 Ag3 137.41(4) . . ?
I2 Ag2 Ag3 108.42(3) . . ?
I1 Ag2 Ag3 58.24(3) . . ?
I7' Ag2 Ag3 127.33(9) 13_655 . ?
I3 Ag2 Ag4 57.08(3) . . ?
I7' Ag2 Ag4 143.51(9) . . ?
I7 Ag2 Ag4 152.82(3) . . ?
I2 Ag2 Ag4 59.04(3) . . ?
I1 Ag2 Ag4 107.76(3) . . ?
I7' Ag2 Ag4 160.36(8) 13_655 . ?
Ag3 Ag2 Ag4 62.55(3) . . ?
I3 Ag2 Ag1 110.87(3) . . ?
I7' Ag2 Ag1 136.56(7) . . ?
I7 Ag2 Ag1 136.90(3) . . ?
I2 Ag2 Ag1 55.59(3) . . ?
I1 Ag2 Ag1 55.72(2) . . ?
I7' Ag2 Ag1 135.21(7) 13_655 . ?
Ag3 Ag2 Ag1 63.49(3) . . ?
Ag4 Ag2 Ag1 63.26(3) . . ?
I6 Ag3 I1 123.65(4) . . ?
I6 Ag3 I4 108.06(3) . . ?
I1 Ag3 I4 104.67(3) . . ?
I6 Ag3 I3 101.74(3) . . ?
I1 Ag3 I3 109.31(3) . . ?
I4 Ag3 I3 108.89(3) . . ?
I6 Ag3 Ag2 145.69(4) . . ?
I1 Ag3 Ag2 57.52(2) . . ?
I4 Ag3 Ag2 103.78(3) . . ?
I3 Ag3 Ag2 55.00(2) . . ?
I6 Ag3 Ag4 130.78(4) . . ?
I1 Ag3 Ag4 105.49(3) . . ?
I4 Ag3 Ag4 56.61(3) . . ?
I3 Ag3 Ag4 54.94(3) . . ?
Ag2 Ag3 Ag4 60.41(3) . . ?
I6 Ag3 Ag1 151.87(4) . . ?
I1 Ag3 Ag1 54.67(2) . . ?
I4 Ag3 Ag1 54.09(2) . . ?
I3 Ag3 Ag1 104.78(3) . . ?
Ag2 Ag3 Ag1 61.08(3) . . ?
Ag4 Ag3 Ag1 61.78(3) . . ?
I8 Ag4 I3 117.68(4) . . ?
I8 Ag4 I4 109.64(3) . . ?
I3 Ag4 I4 110.52(3) . . ?
I8 Ag4 I2 109.08(3) . . ?
I3 Ag4 I2 104.96(3) . . ?
I4 Ag4 I2 103.99(3) . . ?
I8 Ag4 Ag2 148.93(4) . . ?
I3 Ag4 Ag2 54.43(2) . . ?
I4 Ag4 Ag2 100.63(3) . . ?
I2 Ag4 Ag2 55.02(2) . . ?
I8 Ag4 Ag3 149.56(4) . . ?
I3 Ag4 Ag3 57.26(3) . . ?
I4 Ag4 Ag3 56.00(3) . . ?
I2 Ag4 Ag3 100.83(3) . . ?
Ag2 Ag4 Ag3 57.04(3) . . ?
Ag2 I1 Ag1 68.96(3) . . ?
Ag2 I1 Ag3 64.25(3) . . ?
Ag1 I1 Ag3 70.40(3) . . ?
Ag2 I2 Ag1 69.41(3) . . ?
Ag2 I2 Ag4 65.94(3) . . ?
Ag1 I2 Ag4 70.38(3) . . ?
Ag2 I3 Ag4 68.49(3) . . ?
Ag2 I3 Ag3 64.70(3) . . ?
Ag4 I3 Ag3 67.80(3) . . ?
Ag1 I4 Ag3 70.45(3) . . ?
Ag1 I4 Ag4 71.23(3) . . ?
Ag3 I4 Ag4 67.38(3) . . ?
Ag1 I5 Ag1 116.64(5) . 8_445 ?
Ag3 I6 Ag3 104.07(5) 6_554 . ?
I7' I7 I7' 180.0(13) 13_655 . ?
I7' I7 Ag2 96.6(3) 13_655 . ?
I7' I7 Ag2 83.4(3) . . ?
I7' I7 Ag2 83.4(3) 13_655 13_655 ?
I7' I7 Ag2 96.6(3) . 13_655 ?
Ag2 I7 Ag2 180.00(4) . 13_655 ?
I7 I7' I7' 0.0(6) . 13_655 ?
I7 I7' Ag2 85.8(3) . . ?
I7' I7' Ag2 85.8(3) 13_655 . ?
I7 I7' Ag2 73.0(3) . 13_655 ?
I7' I7' Ag2 73.0(3) 13_655 13_655 ?
Ag2 I7' Ag2 158.76(17) . 13_655 ?
Ag4 I8 Ag4 110.52(5) . 7_644 ?
S2' S2 O2 75.4(6) . . ?
S2' S2 C9' 77.6(11) . . ?
O2 S2 C9' 113.6(9) . . ?
S2' S2 C8 76.7(8) . . ?
O2 S2 C8 111.2(7) . . ?
C9' S2 C8 119.7(10) . . ?
S2' S2 C9 39.3(13) . . ?
O2 S2 C9 100.9(12) . . ?
C9' S2 C9 39.2(13) . . ?
C8 S2 C9 94.7(13) . . ?
S2 S2' C9 103(2) . . ?
S2 S2' O2 61.7(6) . . ?
C9 S2' O2 130.2(19) . . ?
S2 S2' C9' 62.3(9) . . ?
C9 S2' C9' 42.2(18) . . ?
O2 S2' C9' 98.8(10) . . ?
S2 S2' C8 63.8(7) . . ?
C9 S2' C8 118.0(18) . . ?
O2 S2' C8 98.2(8) . . ?
C9' S2' C8 104.4(10) . . ?
S1' S1 O1 68.1(6) . . ?
S1' S1 C7' 67.1(13) . . ?
O1 S1 C7' 113.2(10) . . ?
S1' S1 C6 70.0(8) . . ?
O1 S1 C6 103.2(7) . . ?
C7' S1 C6 105.0(11) . . ?
S1' S1 C7 38.1(17) . . ?
O1 S1 C7 94.3(16) . . ?
C7' S1 C7 29.0(14) . . ?
C6 S1 C7 89.2(15) . . ?
C7 S1' S1 100(3) . . ?
C7 S1' O1 129(3) . . ?
S1 S1' O1 59.5(6) . . ?
C7 S1' C7' 36(3) . . ?
S1 S1' C7' 63.8(11) . . ?
O1 S1' C7' 105.2(12) . . ?
C7 S1' C6 118(2) . . ?
S1 S1' C6 65.0(8) . . ?
O1 S1' C6 95.9(9) . . ?
C7' S1' C6 100.5(11) . . ?
S1 O1 S1' 52.4(5) . . ?
S2 O2 S2' 42.9(4) . . ?
C1 N1 C2 112.0(9) . . ?
C1 N1 C3 112.6(9) . . ?
C2 N1 C3 110.9(7) . . ?
C1 N1 H1A 107.0 . . ?
C2 N1 H1A 107.0 . . ?
C3 N1 H1A 107.0 . . ?
C5 N2 C4 110.8(8) . . ?
C5 N2 H2A 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C5 N2 H2B 109.5 . . ?
C4 N2 H2B 109.5 . . ?
H2A N2 H2B 108.1 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C2 C5 110.1(8) . . ?
N1 C2 H2C 109.6 . . ?
C5 C2 H2C 109.6 . . ?
N1 C2 H2D 109.6 . . ?
C5 C2 H2D 109.6 . . ?
H2C C2 H2D 108.1 . . ?
C4 C3 N1 111.6(8) . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N1 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 N2 110.0(8) . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
N2 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C2 111.7(9) . . ?
N2 C5 H5A 109.3 . . ?
C2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C2 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
S1 C6 S1' 44.9(5) . . ?
S1' C7 S1 42(2) . . ?
S1 C7' S1' 49.2(8) . . ?
C9' C9 S2' 94(3) . . ?
C9' C9 S2 58.1(19) . . ?
S2' C9 S2 37.3(11) . . ?
C9 C9' S2 83(2) . . ?
C9 C9' S2' 43.5(19) . . ?
S2 C9' S2' 40.1(6) . . ?
S2 C8 S2' 39.4(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B O2 0.90 1.80 2.662(12) 159.8 .
N2 H2A I1 0.90 3.14 3.813(9) 133.7 11_566
N2 H2A I7 0.90 2.95 3.540(8) 125.0 7_645
N1 H1A O1 0.91 1.75 2.652(11) 168.5 6_554

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.203
_database_code_depnum_ccdc_archive 'CCDC 913733'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C5H13N2Ag2I3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H13 Ag2 I3 N2'
_chemical_formula_weight         697.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.5218(5)
_cell_length_b                   8.1301(4)
_cell_length_c                   16.0861(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.522(4)
_cell_angle_gamma                90.00
_cell_volume                     1364.22(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1694
_cell_measurement_theta_min      3.3190
_cell_measurement_theta_max      28.8360

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    9.622
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3082
_exptl_absorpt_correction_T_max  0.7612
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5192
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2663
_reflns_number_gt                1950
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0358P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2663
_refine_ls_number_parameters     115
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.52658(3) 1.35069(4) 0.66676(2) 0.05950(10) Uani 1 1 d . . .
Ag2 Ag 0.42411(3) 0.83578(4) 0.524156(19) 0.06093(10) Uani 1 1 d . . .
I1 I 0.34137(2) 1.16707(3) 0.552231(14) 0.04276(7) Uani 1 1 d . . .
I2 I 0.24308(2) 0.66175(2) 0.406071(13) 0.03609(6) Uani 1 1 d . . .
I3 I 0.43075(2) 0.67192(3) 0.679957(13) 0.04210(7) Uani 1 1 d . . .
N1 N 0.1321(2) 0.2418(3) 0.84179(14) 0.0341(7) Uani 1 1 d D . .
N2 N 0.0498(2) 0.5438(3) 0.75919(14) 0.0378(8) Uani 1 1 d . . .
H2A H 0.1044 0.6178 0.7857 0.045 Uiso 1 1 calc R . .
H2B H -0.0038 0.5975 0.7201 0.045 Uiso 1 1 calc R . .
C1 C -0.0200(3) 0.2803(4) 0.9441(2) 0.0538(12) Uani 1 1 d U . .
H1C H -0.0819 0.2106 0.9122 0.081 Uiso 1 1 calc R . .
H1D H -0.0635 0.3613 0.9733 0.081 Uiso 1 1 calc R . .
H1E H 0.0343 0.2150 0.9839 0.081 Uiso 1 1 calc R . .
C2 C 0.0608(3) 0.3653(3) 0.88554(18) 0.0340(9) Uani 1 1 d U . .
H2 H 0.1223 0.4385 0.9183 0.041 Uiso 1 1 calc R . .
C3 C -0.0242(3) 0.4672(3) 0.81960(18) 0.0337(9) Uani 1 1 d . . .
H3A H -0.0892 0.3964 0.7900 0.040 Uiso 1 1 calc R . .
H3B H -0.0674 0.5521 0.8476 0.040 Uiso 1 1 calc R . .
C4 C 0.1222(3) 0.4208(4) 0.71828(18) 0.0373(9) Uani 1 1 d . . .
H4A H 0.1729 0.4762 0.6805 0.045 Uiso 1 1 calc R . .
H4B H 0.0624 0.3485 0.6849 0.045 Uiso 1 1 calc R . .
C5 C 0.2103(3) 0.3184(4) 0.7799(2) 0.0424(10) Uani 1 1 d . . .
H5A H 0.2507 0.2332 0.7503 0.051 Uiso 1 1 calc R . .
H5B H 0.2769 0.3873 0.8092 0.051 Uiso 1 1 calc R . .
H1 H 0.1735(18) 0.1678(15) 0.8754(10) 0.083(13) Uiso 1 1 d 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 0.05343(17) 0.06354(18) 0.06244(19) -0.00166(15) 0.01106(15) -0.00198(15)
Ag2 0.06174(19) 0.06718(19) 0.05233(18) -0.00404(14) 0.00174(15) -0.00925(16)
I1 0.03905(12) 0.04598(13) 0.04147(12) -0.00864(9) -0.00132(10) -0.00226(10)
I2 0.03503(11) 0.03560(11) 0.03666(11) -0.00545(9) 0.00099(9) -0.00200(10)
I3 0.04921(13) 0.03831(12) 0.03800(12) -0.00084(9) 0.00275(10) -0.00539(10)
N1 0.0364(14) 0.0261(12) 0.0396(14) 0.0068(11) 0.0039(12) 0.0090(12)
N2 0.0364(14) 0.0299(13) 0.0429(15) 0.0097(11) -0.0104(12) -0.0012(12)
C1 0.056(2) 0.059(2) 0.047(2) -0.0061(17) 0.0105(17) 0.0045(19)
C2 0.0375(17) 0.0328(16) 0.0300(16) -0.0064(13) -0.0024(13) -0.0032(14)
C3 0.0302(15) 0.0311(15) 0.0402(17) -0.0122(13) 0.0065(13) 0.0028(14)
C4 0.0293(16) 0.0417(18) 0.0417(18) 0.0084(15) 0.0081(14) -0.0010(15)
C5 0.0269(16) 0.0464(19) 0.054(2) -0.0028(15) 0.0041(15) -0.0031(15)

_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 I3 2.8175(4) 1_565 ?
Ag1 I2 2.8284(4) 3_676 ?
Ag1 I3 2.8468(4) 2_656 ?
Ag1 I1 2.9120(4) . ?
Ag2 I3 2.8311(4) . ?
Ag2 I2 2.8794(4) . ?
Ag2 I1 2.8843(4) . ?
Ag2 I1 2.8971(4) 3_676 ?
Ag2 Ag2 3.2572(6) 3_676 ?
I1 Ag2 2.8971(4) 3_676 ?
I2 Ag1 2.8284(4) 3_676 ?
I3 Ag1 2.8176(4) 1_545 ?
I3 Ag1 2.8468(4) 2_646 ?
N1 C2 1.485(4) . ?
N1 C5 1.506(4) . ?
N1 H1 0.885(12) . ?
N2 C3 1.462(4) . ?
N2 C4 1.464(4) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C1 C2 1.516(5) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 C3 1.537(4) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.515(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
I3 Ag1 I2 113.505(12) 1_565 3_676 ?
I3 Ag1 I3 115.173(12) 1_565 2_656 ?
I2 Ag1 I3 107.096(12) 3_676 2_656 ?
I3 Ag1 I1 107.845(12) 1_565 . ?
I2 Ag1 I1 104.974(12) 3_676 . ?
I3 Ag1 I1 107.629(12) 2_656 . ?
I3 Ag2 I2 106.877(12) . . ?
I3 Ag2 I1 105.889(12) . . ?
I2 Ag2 I1 112.022(12) . . ?
I3 Ag2 I1 116.618(12) . 3_676 ?
I2 Ag2 I1 104.057(12) . 3_676 ?
I1 Ag2 I1 111.418(11) . 3_676 ?
I3 Ag2 Ag2 129.861(16) . 3_676 ?
I2 Ag2 Ag2 123.235(15) . 3_676 ?
I1 Ag2 Ag2 55.894(10) . 3_676 ?
I1 Ag2 Ag2 55.524(11) 3_676 3_676 ?
Ag2 I1 Ag2 68.582(11) . 3_676 ?
Ag2 I1 Ag1 112.771(11) . . ?
Ag2 I1 Ag1 74.682(11) 3_676 . ?
Ag1 I2 Ag2 76.237(11) 3_676 . ?
Ag1 I3 Ag2 109.698(12) 1_545 . ?
Ag1 I3 Ag1 121.406(9) 1_545 2_646 ?
Ag2 I3 Ag1 120.622(12) . 2_646 ?
C2 N1 C5 112.7(2) . . ?
C2 N1 H1 114.2(12) . . ?
C5 N1 H1 114.6(13) . . ?
C3 N2 C4 111.2(2) . . ?
C3 N2 H2A 109.4 . . ?
C4 N2 H2A 109.4 . . ?
C3 N2 H2B 109.4 . . ?
C4 N2 H2B 109.4 . . ?
H2A N2 H2B 108.0 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 C2 C1 110.2(2) . . ?
N1 C2 C3 108.8(2) . . ?
C1 C2 C3 110.6(3) . . ?
N1 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
N2 C3 C2 112.1(2) . . ?
N2 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C5 113.0(2) . . ?
N2 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C4 108.6(2) . . ?
N1 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
N1 C5 H5B 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A I2 0.90 2.89 3.767(2) 165.3 4_576
N2 H2B N1 0.90 1.96 2.842(3) 166.4 2_556
N1 H1 I2 0.885(12) 2.804(12) 3.589(2) 148.6(13) 4_566

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.293
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.182
_database_code_depnum_ccdc_archive 'CCDC 956416'
