# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Guo, Guo-Cong'
_publ_contact_author_email       gcguo@fjirsm.ac.cn

_publ_section_title              
;
Two novel halogeno(cyano)argentates built by
silver halide clusters: molecular structures
and luminescent properties
;
loop_
_publ_author_name
'Ying-Bing Lu'
'Li-Zhen Cai'
'Jian-Ping Zou'
'Xi Liu'
'Guo-Cong Guo'
'Jin-Shun Huang'

# Attachment '- compounds 1-2.CIF'

#============================================================================

data_62
_database_code_depnum_ccdc_archive 'CCDC 823100'
#TrackingRef '- compounds 1-2.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'[(CH3CH2)4N]3[Ag6Br5.61(CN)3.39]'
;
_chemical_name_common            ((CH3CH2)4N)3(Ag6Br5.61(CN)3.39)
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '[(CH3CH2)4N]3[Ag6Br5.61(CN)3.39]'
_chemical_formula_sum            'C27.39 H60 Ag6 Br5.61 N6.39'
_chemical_formula_weight         1574.74

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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                   25.783(2)
_cell_length_b                   11.8912(8)
_cell_length_c                   14.6506(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4491.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       blcok
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2990
_exptl_absorpt_coefficient_mu    7.586
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6124
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_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  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33527
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4376
_reflns_number_gt                3563
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'

_refine_special_details          
;
dfix 1.10 0.01 n2 c2
isor 0.01 0.02 C36
dfix 1.50 0.005 c33 c36
Eadp c2 n2

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4376
_refine_ls_number_parameters     239
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.052
_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 0.685237(9) 0.612901(18) 0.419430(15) 0.06449(7) Uani 1 1 d . . .
Ag2 Ag 0.711819(9) 0.613037(18) 0.180497(16) 0.06904(7) Uani 1 1 d . . .
Ag3 Ag 0.574835(9) 0.60965(2) 0.257441(18) 0.07810(8) Uani 1 1 d . . .
Br1 Br 0.753018(13) 0.7500 0.32047(2) 0.04576(9) Uani 1 2 d S . .
Br2 Br 0.598119(12) 0.7500 0.40881(2) 0.04145(8) Uani 1 2 d S . .
Br3 Br 0.630802(13) 0.7500 0.12925(2) 0.04616(9) Uani 1 2 d S . .
Br4 Br 0.656938(11) 0.46426(2) 0.285982(17) 0.05518(8) Uani 1 1 d . A .
C2 C 0.49872(13) 0.5332(4) 0.2204(4) 0.0975(12) Uani 0.6924(7) 1 d PD A 1
N2 N 0.46188(12) 0.4901(3) 0.2065(3) 0.0975(12) Uani 0.6924(7) 1 d PD A 1
Br5 Br 0.49012(4) 0.52169(8) 0.22048(6) 0.0643(3) Uani 0.3076(7) 1 d P A 2
N11 N 0.42255(8) 0.7500 0.46598(16) 0.0315(6) Uani 1 2 d S . .
N12 N 0.82588(9) 0.2500 0.29967(14) 0.0318(6) Uani 1 2 d S . .
N13 N 0.58783(10) 0.2500 0.02896(15) 0.0340(7) Uani 1 2 d S . .
C11 C 0.45496(8) 0.64821(17) 0.44166(16) 0.0426(6) Uani 1 1 d . . .
H11A H 0.4627 0.6508 0.3769 0.051 Uiso 1 1 calc R . .
H11B H 0.4877 0.6530 0.4742 0.051 Uiso 1 1 calc R . .
C12 C 0.43017(11) 0.53627(19) 0.4630(2) 0.0685(9) Uani 1 1 d . . .
H12A H 0.4532 0.4767 0.4454 0.082 Uiso 1 1 calc R . .
H12B H 0.3982 0.5295 0.4300 0.082 Uiso 1 1 calc R . .
H12C H 0.4234 0.5315 0.5273 0.082 Uiso 1 1 calc R . .
C13 C 0.37321(13) 0.7500 0.4122(3) 0.0727(15) Uani 1 2 d S . .
H13A H 0.3532 0.6842 0.4290 0.087 Uiso 0.50 1 calc PR . .
H13B H 0.3532 0.8158 0.4290 0.087 Uiso 0.50 1 calc PR . .
C14 C 0.3804(2) 0.7500 0.3110(3) 0.0923(16) Uani 1 2 d S . .
H14A H 0.3471 0.7500 0.2817 0.111 Uiso 1 2 calc SR . .
H14B H 0.3993 0.6841 0.2932 0.111 Uiso 0.50 1 calc PR . .
H14C H 0.3993 0.8159 0.2932 0.111 Uiso 0.50 1 calc PR . .
C15 C 0.40807(16) 0.7500 0.5658(2) 0.0621(11) Uani 1 2 d S . .
H15A H 0.3870 0.8158 0.5780 0.074 Uiso 0.50 1 calc PR . .
H15B H 0.3870 0.6842 0.5780 0.074 Uiso 0.50 1 calc PR . .
C16 C 0.4534(2) 0.7500 0.6308(3) 0.100(2) Uani 1 2 d S . .
H16A H 0.4408 0.7500 0.6925 0.120 Uiso 1 2 calc SR . .
H16B H 0.4741 0.8159 0.6207 0.120 Uiso 0.50 1 calc PR . .
H16C H 0.4741 0.6841 0.6207 0.120 Uiso 0.50 1 calc PR . .
C21 C 0.84930(12) 0.3526(2) 0.3444(2) 0.0676(9) Uani 1 1 d . . .
H21A H 0.8864 0.3527 0.3339 0.081 Uiso 1 1 calc R . .
H21B H 0.8436 0.3485 0.4098 0.081 Uiso 1 1 calc R . .
C22 C 0.8382(2) 0.2500 0.1973(3) 0.097(2) Uani 1 2 d S . .
H22A H 0.8227 0.3159 0.1694 0.116 Uiso 0.50 1 calc PR . .
H22B H 0.8227 0.1841 0.1694 0.116 Uiso 0.50 1 calc PR . .
C23 C 0.82595(13) 0.4637(2) 0.3077(2) 0.0720(10) Uani 1 1 d . . .
H23A H 0.8419 0.5263 0.3382 0.086 Uiso 1 1 calc R . .
H23B H 0.7893 0.4647 0.3190 0.086 Uiso 1 1 calc R . .
H23C H 0.8322 0.4691 0.2433 0.086 Uiso 1 1 calc R . .
C24 C 0.8984(2) 0.2500 0.1779(3) 0.1104(18) Uani 1 2 d S . .
H24A H 0.9043 0.2500 0.1132 0.132 Uiso 1 2 calc SR . .
H24B H 0.9138 0.1841 0.2044 0.132 Uiso 0.50 1 calc PR . .
H24C H 0.9138 0.3159 0.2044 0.132 Uiso 0.50 1 calc PR . .
C25 C 0.76707(19) 0.2500 0.3099(3) 0.0795(16) Uani 1 2 d S . .
H25A H 0.7529 0.1840 0.2800 0.095 Uiso 0.50 1 calc PR . .
H25B H 0.7529 0.3160 0.2800 0.095 Uiso 0.50 1 calc PR . .
C26 C 0.75032(17) 0.2500 0.4117(3) 0.0904(16) Uani 1 2 d S . .
H26A H 0.7131 0.2500 0.4154 0.108 Uiso 1 2 calc SR . .
H26B H 0.7637 0.3159 0.4412 0.108 Uiso 0.50 1 calc PR . .
H26C H 0.7637 0.1841 0.4412 0.108 Uiso 0.50 1 calc PR . .
C31 C 0.59343(14) 0.3508(2) -0.0316(2) 0.0784(11) Uani 1 1 d . . .
H31A H 0.5657 0.3510 -0.0763 0.094 Uiso 1 1 calc R . .
H31B H 0.6261 0.3462 -0.0641 0.094 Uiso 1 1 calc R . .
C32 C 0.62569(18) 0.2500 0.1043(3) 0.0863(17) Uani 1 2 d S . .
H32A H 0.6196 0.1842 0.1419 0.104 Uiso 0.50 1 calc PR . .
H32B H 0.6196 0.3158 0.1419 0.104 Uiso 0.50 1 calc PR . .
C33 C 0.53333(9) 0.2500 0.07399(16) 0.0882(17) Uani 1 2 d SD . .
H33A H 0.5294 0.1839 0.1122 0.106 Uiso 0.50 1 calc PR . .
H33B H 0.5294 0.3161 0.1122 0.106 Uiso 0.50 1 calc PR . .
C34 C 0.68454(17) 0.2500 0.0726(4) 0.0951(19) Uani 1 2 d S . .
H34A H 0.7067 0.2500 0.1253 0.114 Uiso 1 2 calc SR . .
H34B H 0.6913 0.3159 0.0367 0.114 Uiso 0.50 1 calc PR . .
H34C H 0.6913 0.1841 0.0367 0.114 Uiso 0.50 1 calc PR . .
C35 C 0.59168(15) 0.46232(19) 0.02400(19) 0.0741(10) Uani 1 1 d . . .
H35A H 0.5949 0.5251 -0.0169 0.089 Uiso 1 1 calc R . .
H35B H 0.6198 0.4635 0.0670 0.089 Uiso 1 1 calc R . .
H35C H 0.5593 0.4672 0.0562 0.089 Uiso 1 1 calc R . .
C36 C 0.49236(9) 0.2500 0.00049(18) 0.129(2) Uani 1 2 d SDU . .
H36A H 0.4586 0.2500 0.0281 0.154 Uiso 1 2 calc SR . .
H36B H 0.4962 0.1841 -0.0367 0.154 Uiso 0.50 1 calc PR . .
H36C H 0.4962 0.3159 -0.0367 0.154 Uiso 0.50 1 calc PR . .
N1 N 0.71705(9) 0.52544(18) 0.53541(15) 0.0613(7) Uani 1 1 d . . .
C1 C 0.73843(9) 0.47146(19) 0.58646(14) 0.0460(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.07388(13) 0.05899(12) 0.06062(11) 0.01335(9) -0.01271(10) 0.00051(10)
Ag2 0.07095(13) 0.06085(13) 0.07531(13) -0.00436(11) 0.02075(11) 0.01156(11)
Ag3 0.05118(12) 0.09031(16) 0.09279(16) -0.01135(13) -0.00773(11) -0.01586(12)
Br1 0.04655(16) 0.04360(17) 0.04712(16) 0.000 0.00916(14) 0.000
Br2 0.03721(14) 0.04052(16) 0.04662(16) 0.000 -0.00126(13) 0.000
Br3 0.04354(16) 0.04248(16) 0.05245(17) 0.000 0.00182(14) 0.000
Br4 0.06142(14) 0.05035(14) 0.05378(13) -0.00001(11) 0.00106(12) -0.00144(12)
C2 0.0735(19) 0.114(3) 0.105(2) -0.011(2) -0.0117(18) -0.011(2)
N2 0.0735(19) 0.114(3) 0.105(2) -0.011(2) -0.0117(18) -0.011(2)
Br5 0.0755(6) 0.0648(5) 0.0527(4) -0.0027(4) 0.0124(4) 0.0136(5)
N11 0.0244(10) 0.0233(11) 0.0469(13) 0.000 0.0062(10) 0.000
N12 0.0417(12) 0.0235(11) 0.0302(11) 0.000 -0.0093(10) 0.000
N13 0.0475(13) 0.0237(11) 0.0309(11) 0.000 0.0024(11) 0.000
C11 0.0355(10) 0.0389(11) 0.0536(12) -0.0014(10) 0.0026(10) 0.0048(9)
C12 0.0681(17) 0.0317(12) 0.106(2) 0.0016(14) -0.0047(16) -0.0008(12)
C13 0.0340(17) 0.0390(18) 0.145(4) 0.000 -0.020(2) 0.000
C14 0.112(3) 0.087(3) 0.078(2) 0.000 -0.054(2) 0.000
C15 0.079(2) 0.053(2) 0.0540(18) 0.000 0.0329(17) 0.000
C16 0.184(6) 0.075(3) 0.041(2) 0.000 0.007(3) 0.000
C21 0.0722(17) 0.0584(16) 0.0722(17) -0.0039(14) -0.0031(15) -0.0017(15)
C22 0.115(4) 0.116(4) 0.059(2) 0.000 -0.018(3) 0.000
C23 0.093(2) 0.0309(12) 0.0921(19) -0.0001(13) -0.0168(17) -0.0112(14)
C24 0.118(3) 0.094(4) 0.120(3) 0.000 0.083(2) 0.000
C25 0.074(3) 0.071(3) 0.093(3) 0.000 -0.005(3) 0.000
C26 0.080(2) 0.082(3) 0.109(3) 0.000 0.058(2) 0.000
C31 0.092(2) 0.0694(17) 0.0734(18) 0.0174(15) 0.0022(17) 0.0074(17)
C32 0.080(3) 0.102(3) 0.077(3) 0.000 -0.026(2) 0.000
C33 0.079(3) 0.084(3) 0.101(3) 0.000 0.033(2) 0.000
C34 0.055(2) 0.110(4) 0.120(4) 0.000 -0.017(3) 0.000
C35 0.116(2) 0.0272(12) 0.0790(18) -0.0018(12) 0.0183(18) -0.0024(14)
C36 0.078(3) 0.116(4) 0.191(5) 0.000 -0.049(3) 0.000
N1 0.0672(13) 0.0587(13) 0.0581(12) -0.0049(11) -0.0062(11) -0.0025(11)
C1 0.0539(13) 0.0424(12) 0.0417(11) 0.0062(10) -0.0132(10) 0.0093(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.154(2) . ?
Ag1 Br4 2.7348(4) . ?
Ag1 Br2 2.7798(4) . ?
Ag1 Br1 2.7953(4) . ?
Ag1 Ag1 3.2605(5) 7_575 ?
Ag2 C1 2.134(2) 2_664 ?
Ag2 Br4 2.7424(4) . ?
Ag2 Br3 2.7531(4) . ?
Ag2 Br1 2.8260(4) . ?
Ag2 Ag2 3.2573(5) 7_575 ?
Ag3 C2 2.230(4) . ?
Ag3 Br5 2.4815(11) . ?
Ag3 Br4 2.7649(4) . ?
Ag3 Br2 2.8396(4) . ?
Ag3 Br3 2.8974(4) . ?
Ag3 Ag3 3.3380(6) 7_575 ?
Br1 Ag1 2.7953(4) 7_575 ?
Br1 Ag2 2.8260(4) 7_575 ?
Br2 Ag1 2.7798(4) 7_575 ?
Br2 Ag3 2.8396(4) 7_575 ?
Br3 Ag2 2.7531(4) 7_575 ?
Br3 Ag3 2.8974(4) 7_575 ?
C2 N2 1.098(5) . ?
N11 C13 1.497(4) . ?
N11 C15 1.509(4) . ?
N11 C11 1.513(2) 7_575 ?
N11 C11 1.513(2) . ?
N12 C21 1.511(3) . ?
N12 C21 1.511(3) 7_565 ?
N12 C25 1.524(5) . ?
N12 C22 1.533(5) . ?
N13 C32 1.473(5) . ?
N13 C31 1.498(3) 7_565 ?
N13 C31 1.498(3) . ?
N13 C33 1.553(3) . ?
C11 C12 1.510(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.493(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.507(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 C23 1.548(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C24 1.579(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.552(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C31 C35 1.557(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C34 1.587(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C36 1.508(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N1 C1 1.129(3) . ?
C1 Ag2 2.134(2) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 Br4 110.70(6) . . ?
N1 Ag1 Br2 129.41(6) . . ?
Br4 Ag1 Br2 97.090(11) . . ?
N1 Ag1 Br1 116.91(6) . . ?
Br4 Ag1 Br1 99.960(11) . . ?
Br2 Ag1 Br1 97.706(11) . . ?
N1 Ag1 Ag1 118.86(6) . 7_575 ?
Br4 Ag1 Ag1 130.265(8) . 7_575 ?
Br2 Ag1 Ag1 54.093(7) . 7_575 ?
Br1 Ag1 Ag1 54.323(6) . 7_575 ?
C1 Ag2 Br4 111.73(6) 2_664 . ?
C1 Ag2 Br3 123.96(6) 2_664 . ?
Br4 Ag2 Br3 98.270(12) . . ?
C1 Ag2 Br1 120.92(6) 2_664 . ?
Br4 Ag2 Br1 99.022(12) . . ?
Br3 Ag2 Br1 98.173(11) . . ?
C1 Ag2 Ag2 118.09(6) 2_664 7_575 ?
Br4 Ag2 Ag2 130.176(8) . 7_575 ?
Br3 Ag2 Ag2 53.731(7) . 7_575 ?
Br1 Ag2 Ag2 54.808(6) . 7_575 ?
C2 Ag3 Br5 1.64(14) . . ?
C2 Ag3 Br4 117.11(12) . . ?
Br5 Ag3 Br4 116.32(3) . . ?
C2 Ag3 Br2 127.99(13) . . ?
Br5 Ag3 Br2 127.17(2) . . ?
Br4 Ag3 Br2 95.023(11) . . ?
C2 Ag3 Br3 121.03(13) . . ?
Br5 Ag3 Br3 122.66(2) . . ?
Br4 Ag3 Br3 94.411(11) . . ?
Br2 Ag3 Br3 93.575(11) . . ?
C2 Ag3 Ag3 114.06(12) . 7_575 ?
Br5 Ag3 Ag3 114.93(2) . 7_575 ?
Br4 Ag3 Ag3 128.703(8) . 7_575 ?
Br2 Ag3 Ag3 54.003(7) . 7_575 ?
Br3 Ag3 Ag3 54.828(7) . 7_575 ?
Ag1 Br1 Ag1 71.353(13) . 7_575 ?
Ag1 Br1 Ag2 78.770(10) . . ?
Ag1 Br1 Ag2 118.521(14) 7_575 . ?
Ag1 Br1 Ag2 118.521(14) . 7_575 ?
Ag1 Br1 Ag2 78.770(10) 7_575 7_575 ?
Ag2 Br1 Ag2 70.383(13) . 7_575 ?
Ag1 Br2 Ag1 71.814(13) 7_575 . ?
Ag1 Br2 Ag3 124.004(13) 7_575 . ?
Ag1 Br2 Ag3 82.522(9) . . ?
Ag1 Br2 Ag3 82.522(9) 7_575 7_575 ?
Ag1 Br2 Ag3 124.004(13) . 7_575 ?
Ag3 Br2 Ag3 71.994(14) . 7_575 ?
Ag2 Br3 Ag2 72.537(13) 7_575 . ?
Ag2 Br3 Ag3 122.811(14) 7_575 . ?
Ag2 Br3 Ag3 81.972(10) . . ?
Ag2 Br3 Ag3 81.972(10) 7_575 7_575 ?
Ag2 Br3 Ag3 122.811(14) . 7_575 ?
Ag3 Br3 Ag3 70.344(14) . 7_575 ?
Ag1 Br4 Ag2 81.271(11) . . ?
Ag1 Br4 Ag3 84.735(11) . . ?
Ag2 Br4 Ag3 84.630(11) . . ?
N2 C2 Ag3 175.2(4) . . ?
C13 N11 C15 107.5(3) . . ?
C13 N11 C11 110.20(16) . 7_575 ?
C15 N11 C11 111.39(15) . 7_575 ?
C13 N11 C11 110.20(16) . . ?
C15 N11 C11 111.39(15) . . ?
C11 N11 C11 106.2(2) 7_575 . ?
C21 N12 C21 107.7(3) . 7_565 ?
C21 N12 C25 110.79(18) . . ?
C21 N12 C25 110.79(18) 7_565 . ?
C21 N12 C22 109.97(19) . . ?
C21 N12 C22 109.97(19) 7_565 . ?
C25 N12 C22 107.6(3) . . ?
C32 N13 C31 112.30(19) . 7_565 ?
C32 N13 C31 112.30(19) . . ?
C31 N13 C31 106.3(3) 7_565 . ?
C32 N13 C33 106.3(2) . . ?
C31 N13 C33 109.80(18) 7_565 . ?
C31 N13 C33 109.81(18) . . ?
C12 C11 N11 114.99(19) . . ?
C12 C11 H11A 108.5 . . ?
N11 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
N11 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N11 114.7(3) . . ?
C14 C13 H13A 108.6 . . ?
N11 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
N11 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N11 114.9(3) . . ?
C16 C15 H15A 108.5 . . ?
N11 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
N11 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N12 C21 C23 112.5(2) . . ?
N12 C21 H21A 109.1 . . ?
C23 C21 H21A 109.1 . . ?
N12 C21 H21B 109.1 . . ?
C23 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N12 C22 C24 112.3(4) . . ?
N12 C22 H22A 109.1 . . ?
C24 C22 H22A 109.1 . . ?
N12 C22 H22B 109.1 . . ?
C24 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N12 C25 C26 111.8(3) . . ?
N12 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
N12 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N13 C31 C35 111.7(2) . . ?
N13 C31 H31A 109.3 . . ?
C35 C31 H31A 109.3 . . ?
N13 C31 H31B 109.3 . . ?
C35 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
N13 C32 C34 114.5(4) . . ?
N13 C32 H32A 108.6 . . ?
C34 C32 H32A 108.6 . . ?
N13 C32 H32B 108.6 . . ?
C34 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C36 C33 N13 109.29(19) . . ?
C36 C33 H33A 109.8 . . ?
N13 C33 H33A 109.8 . . ?
C36 C33 H33B 109.8 . . ?
N13 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 N1 Ag1 169.3(2) . . ?
N1 C1 Ag2 171.4(2) . 2_665 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.926
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.148

#============================================================================

data_209
_database_code_depnum_ccdc_archive 'CCDC 823101'
#TrackingRef '- compounds 1-2.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
'[(C3H7)N]3Ag8I7(CN)4'
;
_chemical_name_common            ((C3H7)N)3Ag8I7(CN)4
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '[(C3H7)N]3Ag8I7(CN)4'
_chemical_formula_sum            'C40 H84 Ag8 I7 N7'
_chemical_formula_weight         2414.40

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           cube
_symmetry_space_group_name_H-M   F432

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

_cell_length_a                   24.6059(16)
_cell_length_b                   24.6059(16)
_cell_length_c                   24.6059(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14897.6(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8960
_exptl_absorpt_coefficient_mu    4.985
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_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  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25229
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         25.31
_reflns_number_total             1157
_reflns_number_gt                863
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'

_refine_special_details          
;
dfix 1.10 0.01 C1a N1a
dfix 1.10 0.01 C1b N1b
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    contr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(10)
_chemical_absolute_configuration info
_refine_ls_number_reflns         1157
_refine_ls_number_parameters     49
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.015
_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 0.572769(10) 0.427231(10) 0.572769(10) 0.09556(14) Uani 1 3 d S . .
Ag2 Ag 0.701414(9) 0.298586(9) 0.701414(9) 0.06893(11) Uani 1 3 d S . .
I1 I 0.5000 0.5000 0.631382(14) 0.06123(11) Uani 1 4 d S . .
I2 I 0.683603(7) 0.316397(7) 0.816397(7) 0.05082(7) Uani 1 3 d S . .
C1A C 0.62468(6) 0.37532(6) 0.62468(6) 0.0615(11) Uani 0.50 3 d SPD . .
N1A N 0.64974(7) 0.35026(7) 0.64974(7) 0.0626(11) Uani 0.50 3 d SPD . .
C1B C 0.64974(7) 0.35026(7) 0.64974(7) 0.0626(11) Uani 0.50 3 d SPD . .
N1B N 0.62468(6) 0.37532(6) 0.62468(6) 0.0615(11) Uani 0.50 3 d SPD . .
N11 N 0.7500 0.7500 0.5000 0.0499(11) Uani 1 4 d S . .
C11 C 0.70069(11) 0.74963(16) 0.46298(11) 0.0622(11) Uani 1 1 d . . .
H11A H 0.7023 0.7175 0.4402 0.075 Uiso 1 1 calc R . .
H11B H 0.7024 0.7811 0.4394 0.075 Uiso 1 1 calc R . .
C12 C 0.64535(12) 0.75012(17) 0.49336(19) 0.0957(14) Uani 1 1 d . . .
H12A H 0.6396 0.7154 0.5112 0.115 Uiso 1 1 calc R . .
H12B H 0.6455 0.7783 0.5209 0.115 Uiso 1 1 calc R . .
C13 C 0.60006(14) 0.76060(18) 0.45312(16) 0.0988(18) Uani 1 1 d . . .
H13A H 0.5658 0.7605 0.4718 0.119 Uiso 1 1 calc R . .
H13B H 0.6001 0.7326 0.4259 0.119 Uiso 1 1 calc R . .
H13C H 0.6055 0.7953 0.4361 0.119 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 0.09556(14) 0.09556(14) 0.09556(14) 0.01821(13) -0.01821(13) 0.01821(13)
Ag2 0.06893(11) 0.06893(11) 0.06893(11) 0.00447(11) -0.00447(11) 0.00447(11)
I1 0.06013(13) 0.06013(13) 0.0634(2) 0.000 0.000 0.000
I2 0.05082(7) 0.05082(7) 0.05082(7) 0.00015(8) -0.00015(8) -0.00015(8)
C1A 0.0615(11) 0.0615(11) 0.0615(11) -0.0089(13) 0.0089(13) -0.0089(13)
N1A 0.0626(11) 0.0626(11) 0.0626(11) -0.0013(13) 0.0013(13) -0.0013(13)
C1B 0.0626(11) 0.0626(11) 0.0626(11) -0.0013(13) 0.0013(13) -0.0013(13)
N1B 0.0615(11) 0.0615(11) 0.0615(11) -0.0089(13) 0.0089(13) -0.0089(13)
N11 0.0631(14) 0.0631(14) 0.0236(18) 0.000 0.000 -0.004(2)
C11 0.067(2) 0.089(2) 0.0313(17) 0.0014(17) -0.0058(15) -0.0103(19)
C12 0.0644(18) 0.136(3) 0.086(3) 0.001(4) 0.029(3) -0.010(2)
C13 0.061(3) 0.147(4) 0.088(3) 0.002(3) -0.005(2) -0.013(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 C1A 2.212(3) . ?
Ag1 I1 2.9141(3) 5 ?
Ag1 I1 2.9141(3) 11_566 ?
Ag1 I1 2.9141(3) . ?
Ag2 N1A 2.202(3) . ?
Ag2 I2 2.8964(3) 51_656 ?
Ag2 I2 2.8964(3) . ?
Ag2 I2 2.8964(3) 28_556 ?
I1 Ag1 2.9141(3) 2_665 ?
I1 Ag1 2.9141(3) 16_655 ?
I1 Ag1 2.9141(3) 15_565 ?
I2 Ag2 2.8964(3) 28_556 ?
I2 Ag2 2.8964(3) 51_656 ?
C1A N1A 1.068(4) . ?
N11 C11 1.517(3) 86_666 ?
N11 C11 1.517(3) . ?
N11 C11 1.517(3) 74_665 ?
N11 C11 1.517(3) 13_556 ?
C11 C12 1.553(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.513(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
C1A Ag1 I1 115.072(10) . 5 ?
C1A Ag1 I1 115.072(10) . 11_566 ?
I1 Ag1 I1 103.335(11) 5 11_566 ?
C1A Ag1 I1 115.072(10) . . ?
I1 Ag1 I1 103.335(11) 5 . ?
I1 Ag1 I1 103.335(11) 11_566 . ?
N1A Ag2 I2 112.908(8) . 51_656 ?
N1A Ag2 I2 112.908(8) . . ?
I2 Ag2 I2 105.826(9) 51_656 . ?
N1A Ag2 I2 112.908(8) . 28_556 ?
I2 Ag2 I2 105.826(9) 51_656 28_556 ?
I2 Ag2 I2 105.826(9) . 28_556 ?
Ag1 I1 Ag1 75.822(9) 2_665 16_655 ?
Ag1 I1 Ag1 120.672(19) 2_665 . ?
Ag1 I1 Ag1 75.822(9) 16_655 . ?
Ag1 I1 Ag1 75.822(9) 2_665 15_565 ?
Ag1 I1 Ag1 120.672(19) 16_655 15_565 ?
Ag1 I1 Ag1 75.822(9) . 15_565 ?
Ag2 I2 Ag2 71.427(13) . 28_556 ?
Ag2 I2 Ag2 71.427(13) . 51_656 ?
Ag2 I2 Ag2 71.427(13) 28_556 51_656 ?
N1A C1A Ag1 180.0(3) . . ?
C1A N1A Ag2 180.0(3) . . ?
C11 N11 C11 111.7(3) 86_666 . ?
C11 N11 C11 110.5(3) 86_666 74_665 ?
C11 N11 C11 106.2(2) . 74_665 ?
C11 N11 C11 106.2(2) 86_666 13_556 ?
C11 N11 C11 110.5(3) . 13_556 ?
C11 N11 C11 111.7(3) 74_665 13_556 ?
N11 C11 C12 114.3(2) . . ?
N11 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N11 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 109.4(3) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.31
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.082