# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof Kim Dunbar'
_publ_contact_author_address     
;
Department of Chemistry
Texas A&M University
PO Box30012
College Station
Texas
77842-3012
UNITED STATES OF AMERICA
;

_publ_contact_author_email       DUNBAR@MAIL.CHEM.TAMU.EDU

_publ_section_title              
;
Anion Dependence of Ag(I) reactions with
3,6-bis(2-pyridyl)-1,2,4,5-tetrazine (bptz):  Isolation of the molecular
propeller compound [Ag2(bptz)3][AsF6]2.
;
loop_
_publ_author_name
'Kim Dunbar'
'John Bacsa'
'Brandi L. Schottel'

data_bs018.CIF
_database_code_depnum_ccdc_archive 'CCDC 229435'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tris(3,6-bis(2-pyridinyl-N3,N6)(1,2,4,5-tetrazine-N1,N2))disilver(I)
bis(hexafluoroarsenate) acetonitrile solvate
;
_chemical_name_common            
;
tris(3,6-bis(2-pyridinyl-N3,N6)(1,2,4,5-tetrazine-
N1,N2))disilver(i) bis(hexafluoroarsenate) acetonitrile solvate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 Ag2 N18, 2(As F6), 2(C2 H3 N)'
_chemical_formula_sum            'C40 H30 Ag2 As2 F12 N20'
_chemical_formula_weight         1384.42

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   22.879(7)
_cell_length_b                   25.283(7)
_cell_length_c                   8.125(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.353(6)
_cell_angle_gamma                90.00
_cell_volume                     4700(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3213
_cell_measurement_theta_min      2.399
_cell_measurement_theta_max      27.495

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4705
_exptl_absorpt_correction_T_max  0.6652
_exptl_absorpt_process_details   'SADABS V2.03 (Bruker, 2003)'

_exptl_special_details           
;
Approximately a hemisphere of diffraction data in reciprocal space were
collected by a combination of three sets of exposures. Scan widths of
0.3\% were used throughout the data collection. Crystal decay was monitored
by analyzing duplicate reflections, and found to be negligible, therefore no
decay correction was applied.
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29879
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         27.54
_reflns_number_total             10007
_reflns_number_gt                8370
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_cell_refinement       'SAINT V6.34 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.34 (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+8.3029P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10007
_refine_ls_number_parameters     687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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 0.321232(10) 0.554303(9) 0.89784(3) 0.02121(6) Uani 1 1 d . . .
As1 As 0.149871(15) 0.625275(14) 1.57244(4) 0.02663(9) Uani 1 1 d . . .
F1 F 0.07919(9) 0.62402(10) 1.5015(3) 0.0525(7) Uani 1 1 d . . .
N1 N 0.30314(12) 0.64682(11) 0.9575(3) 0.0277(6) Uani 1 1 d . . .
C1 C 0.34361(16) 0.68403(14) 0.9345(5) 0.0331(8) Uani 1 1 d . . .
H1 H 0.3807 0.6731 0.8951 0.040 Uiso 1 1 calc R . .
Ag2 Ag 0.180090(10) 0.443314(9) 0.91953(3) 0.02187(6) Uani 1 1 d . . .
As2 As 0.352658(15) 0.370321(13) 1.58389(4) 0.02551(8) Uani 1 1 d . . .
F2 F 0.13005(16) 0.66597(14) 1.7272(3) 0.0967(13) Uani 1 1 d . . .
N2 N 0.22071(12) 0.57127(10) 1.0100(3) 0.0228(6) Uani 1 1 d . . .
C2 C 0.33544(17) 0.73719(14) 0.9636(5) 0.0385(9) Uani 1 1 d . . .
H2 H 0.3658 0.7620 0.9450 0.046 Uiso 1 1 calc R . .
F3 F 0.16288(11) 0.67828(10) 1.4499(3) 0.0597(7) Uani 1 1 d . . .
N3 N 0.18043(12) 0.53452(10) 1.0383(3) 0.0219(6) Uani 1 1 d . . .
C3 C 0.28215(18) 0.75294(15) 1.0202(6) 0.0483(11) Uani 1 1 d . . .
H3 H 0.2749 0.7892 1.0427 0.058 Uiso 1 1 calc R . .
F4 F 0.22078(9) 0.62609(9) 1.6429(3) 0.0420(5) Uani 1 1 d . . .
N4 N 0.15224(13) 0.63829(11) 1.0744(3) 0.0274(6) Uani 1 1 d . . .
C4 C 0.23895(17) 0.71581(14) 1.0444(5) 0.0418(10) Uani 1 1 d . . .
H4 H 0.2016 0.7261 1.0838 0.050 Uiso 1 1 calc R . .
F5 F 0.16971(11) 0.58336(11) 1.4202(3) 0.0592(7) Uani 1 1 d . . .
N5 N 0.11223(12) 0.60227(11) 1.1032(3) 0.0265(6) Uani 1 1 d . . .
C5 C 0.25100(15) 0.66315(13) 1.0102(4) 0.0269(7) Uani 1 1 d . . .
F6 F 0.13682(10) 0.57204(11) 1.6960(4) 0.0658(8) Uani 1 1 d . . .
N6 N 0.09041(12) 0.46277(11) 1.0635(3) 0.0258(6) Uani 1 1 d . . .
C6 C 0.20603(14) 0.62167(13) 1.0340(4) 0.0237(7) Uani 1 1 d . . .
F7 F 0.28313(10) 0.36611(9) 1.6590(3) 0.0449(6) Uani 1 1 d . . .
N7 N 0.36617(12) 0.56956(11) 0.6334(3) 0.0257(6) Uani 1 1 d . . .
C7 C 0.12813(14) 0.55110(13) 1.0897(4) 0.0236(7) Uani 1 1 d . . .
F8 F 0.36404(9) 0.42549(9) 1.7026(3) 0.0409(5) Uani 1 1 d . . .
N8 N 0.26540(12) 0.51067(10) 0.6582(3) 0.0237(6) Uani 1 1 d . . .
C8 C 0.08405(14) 0.51088(13) 1.1313(4) 0.0252(7) Uani 1 1 d . . .
F9 F 0.42233(9) 0.37583(9) 1.5068(3) 0.0433(6) Uani 1 1 d . . .
N9 N 0.22269(12) 0.47525(10) 0.6636(3) 0.0236(6) Uani 1 1 d . . .
C9 C 0.03806(15) 0.52336(14) 1.2343(4) 0.0320(8) Uani 1 1 d . . .
H9 H 0.0353 0.5575 1.2824 0.038 Uiso 1 1 calc R . .
F10 F 0.34142(10) 0.31528(9) 1.4659(3) 0.0485(6) Uani 1 1 d . . .
N10 N 0.26239(13) 0.50730(11) 0.3669(3) 0.0295(6) Uani 1 1 d . . .
C10 C -0.00379(16) 0.48531(15) 1.2661(5) 0.0357(8) Uani 1 1 d . . .
H10 H -0.0359 0.4930 1.3358 0.043 Uiso 1 1 calc R . .
F11 F 0.37871(13) 0.33215(10) 1.7402(3) 0.0643(8) Uani 1 1 d . . .
N11 N 0.22002(13) 0.47224(12) 0.3720(3) 0.0303(7) Uani 1 1 d . . .
C11 C 0.00179(15) 0.43626(14) 1.1953(4) 0.0317(8) Uani 1 1 d . . .
H11 H -0.0265 0.4095 1.2142 0.038 Uiso 1 1 calc R . .
F12 F 0.32719(11) 0.40995(10) 1.4283(3) 0.0496(6) Uani 1 1 d . . .
N12 N 0.12262(12) 0.41506(11) 0.6628(3) 0.0282(6) Uani 1 1 d . . .
C12 C 0.04927(15) 0.42677(14) 1.0965(4) 0.0300(8) Uani 1 1 d . . .
H12 H 0.0531 0.3926 1.0488 0.036 Uiso 1 1 calc R . .
N13 N 0.41691(12) 0.54250(10) 1.0434(3) 0.0237(6) Uani 1 1 d . . .
C13 C 0.41062(16) 0.60357(14) 0.6236(4) 0.0308(8) Uani 1 1 d . . .
H13 H 0.4367 0.6063 0.7147 0.037 Uiso 1 1 calc R . .
N14 N 0.32651(11) 0.46941(10) 1.0366(3) 0.0214(5) Uani 1 1 d . . .
C14 C 0.42068(16) 0.63511(14) 0.4876(4) 0.0315(8) Uani 1 1 d . . .
H14 H 0.4529 0.6588 0.4858 0.038 Uiso 1 1 calc R . .
N15 N 0.28644(11) 0.43212(10) 1.0190(3) 0.0212(6) Uani 1 1 d . . .
C15 C 0.38330(16) 0.63152(14) 0.3552(4) 0.0310(8) Uani 1 1 d . . .
H15 H 0.3882 0.6537 0.2619 0.037 Uiso 1 1 calc R . .
N16 N 0.20395(12) 0.35444(11) 0.9953(3) 0.0260(6) Uani 1 1 d . . .
C16 C 0.33846(15) 0.59497(13) 0.3607(4) 0.0272(7) Uani 1 1 d . . .
H16 H 0.3129 0.5907 0.2691 0.033 Uiso 1 1 calc R . .
N17 N 0.39657(12) 0.40472(10) 1.1147(3) 0.0237(6) Uani 1 1 d . . .
C17 C 0.33116(15) 0.56472(12) 0.5008(4) 0.0238(7) Uani 1 1 d . . .
N18 N 0.35701(12) 0.36735(10) 1.0958(3) 0.0237(6) Uani 1 1 d . . .
C18 C 0.28375(14) 0.52529(12) 0.5104(4) 0.0231(7) Uani 1 1 d . . .
C19 C 0.20147(14) 0.45707(13) 0.5212(4) 0.0240(7) Uani 1 1 d . . .
C20 C 0.15362(14) 0.41776(13) 0.5245(4) 0.0245(7) Uani 1 1 d . . .
C21 C 0.14200(15) 0.38607(14) 0.3889(4) 0.0290(7) Uani 1 1 d . . .
H21 H 0.1655 0.3885 0.2932 0.035 Uiso 1 1 calc R . .
C22 C 0.09570(16) 0.35091(15) 0.3948(4) 0.0347(8) Uani 1 1 d . . .
H22 H 0.0871 0.3286 0.3037 0.042 Uiso 1 1 calc R . .
C23 C 0.06279(15) 0.34890(14) 0.5335(4) 0.0313(8) Uani 1 1 d . . .
H23 H 0.0302 0.3258 0.5403 0.038 Uiso 1 1 calc R . .
C24 C 0.07769(16) 0.38115(14) 0.6641(4) 0.0320(8) Uani 1 1 d . . .
H24 H 0.0547 0.3792 0.7609 0.038 Uiso 1 1 calc R . .
C25 C 0.45732(15) 0.57973(13) 1.0725(4) 0.0264(7) Uani 1 1 d . . .
H25 H 0.4543 0.6121 1.0139 0.032 Uiso 1 1 calc R . .
C26 C 0.50331(15) 0.57395(14) 1.1827(4) 0.0286(7) Uani 1 1 d . . .
H26 H 0.5309 0.6015 1.1989 0.034 Uiso 1 1 calc R . .
C27 C 0.50780(15) 0.52725(14) 1.2677(4) 0.0300(8) Uani 1 1 d . . .
H27 H 0.5388 0.5220 1.3443 0.036 Uiso 1 1 calc R . .
C28 C 0.46701(14) 0.48788(14) 1.2413(4) 0.0276(7) Uani 1 1 d . . .
H28 H 0.4691 0.4554 1.3000 0.033 Uiso 1 1 calc R . .
C29 C 0.42271(14) 0.49695(12) 1.1266(4) 0.0223(7) Uani 1 1 d . . .
C30 C 0.37938(14) 0.45517(12) 1.0918(4) 0.0222(7) Uani 1 1 d . . .
C31 C 0.30217(14) 0.38238(12) 1.0566(4) 0.0219(6) Uani 1 1 d . . .
C32 C 0.25714(14) 0.34057(12) 1.0524(4) 0.0236(7) Uani 1 1 d . . .
C33 C 0.26996(17) 0.28983(14) 1.1069(5) 0.0387(9) Uani 1 1 d . . .
H33 H 0.3082 0.2811 1.1443 0.046 Uiso 1 1 calc R . .
C34 C 0.22617(17) 0.25218(15) 1.1058(6) 0.0441(10) Uani 1 1 d . . .
H34 H 0.2336 0.2173 1.1441 0.053 Uiso 1 1 calc R . .
C35 C 0.17184(17) 0.26602(15) 1.0484(5) 0.0384(9) Uani 1 1 d . . .
H35 H 0.1408 0.2410 1.0466 0.046 Uiso 1 1 calc R . .
C36 C 0.16320(16) 0.31726(14) 0.9931(4) 0.0317(8) Uani 1 1 d . . .
H36 H 0.1257 0.3263 0.9510 0.038 Uiso 1 1 calc R . .
N1S N -0.02296(17) 0.70606(17) 0.9991(6) 0.0698(13) Uani 1 1 d . . .
C1S C 0.01424(17) 0.71543(16) 1.0880(6) 0.0442(10) Uani 1 1 d . . .
N2S N 0.46647(16) 0.77647(16) 0.6729(5) 0.0585(11) Uani 1 1 d . . .
C2S C 0.06174(18) 0.72828(18) 1.1968(6) 0.0514(11) Uani 1 1 d . . .
H2S1 H 0.0712 0.6975 1.2651 0.077 Uiso 1 1 calc R . .
H2S2 H 0.0504 0.7579 1.2676 0.077 Uiso 1 1 calc R . .
H2S3 H 0.0960 0.7383 1.1321 0.077 Uiso 1 1 calc R . .
C3S C 0.50339(17) 0.75208(15) 0.7286(5) 0.0372(9) Uani 1 1 d . . .
C4S C 0.55076(17) 0.72098(15) 0.7985(5) 0.0415(9) Uani 1 1 d . . .
H4S1 H 0.5696 0.7005 0.7112 0.062 Uiso 1 1 calc R . .
H4S2 H 0.5352 0.6968 0.8817 0.062 Uiso 1 1 calc R . .
H4S3 H 0.5795 0.7446 0.8496 0.062 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 0.02430(13) 0.02110(12) 0.01822(12) 0.00105(8) -0.00011(9) -0.00020(9)
As1 0.02672(18) 0.02910(19) 0.02404(18) 0.00398(13) -0.00198(14) 0.00323(14)
F1 0.0237(11) 0.0696(17) 0.0643(17) 0.0259(13) -0.0059(11) 0.0051(11)
N1 0.0295(16) 0.0236(14) 0.0299(16) 0.0012(11) -0.0025(12) 0.0006(12)
C1 0.0274(18) 0.0272(18) 0.045(2) -0.0012(15) -0.0032(16) 0.0014(14)
Ag2 0.02341(13) 0.02218(12) 0.02003(12) 0.00060(9) 0.00175(9) -0.00003(9)
As2 0.02663(18) 0.02675(18) 0.02319(18) -0.00551(13) 0.00284(14) 0.00087(14)
F2 0.135(3) 0.116(3) 0.0385(15) -0.0263(16) -0.0197(17) 0.090(2)
N2 0.0297(15) 0.0215(13) 0.0173(13) 0.0006(10) -0.0014(11) 0.0022(11)
C2 0.038(2) 0.0257(19) 0.052(2) 0.0007(16) -0.0097(18) -0.0015(16)
F3 0.0598(16) 0.0500(15) 0.0690(17) 0.0339(13) -0.0287(13) -0.0198(12)
N3 0.0250(14) 0.0257(14) 0.0152(13) 0.0008(10) 0.0003(11) 0.0030(11)
C3 0.042(2) 0.0220(19) 0.081(3) -0.0057(19) -0.004(2) 0.0026(17)
F4 0.0352(12) 0.0454(13) 0.0452(13) 0.0098(10) -0.0178(10) -0.0064(10)
N4 0.0330(16) 0.0255(15) 0.0236(15) -0.0008(11) 0.0000(12) 0.0051(12)
C4 0.036(2) 0.0270(19) 0.063(3) -0.0053(17) 0.0021(19) 0.0059(16)
F5 0.0626(16) 0.0702(17) 0.0445(14) -0.0238(12) -0.0227(12) 0.0303(14)
N5 0.0303(15) 0.0278(15) 0.0215(14) -0.0003(11) 0.0038(12) 0.0069(12)
C5 0.0301(18) 0.0248(17) 0.0260(18) -0.0025(13) -0.0041(14) 0.0022(14)
F6 0.0349(13) 0.0770(18) 0.085(2) 0.0561(16) -0.0068(13) -0.0064(12)
N6 0.0276(15) 0.0304(15) 0.0192(14) 0.0017(11) 0.0011(12) 0.0006(12)
C6 0.0279(17) 0.0265(17) 0.0166(15) 0.0000(12) -0.0008(13) 0.0034(13)
F7 0.0372(12) 0.0441(13) 0.0538(15) -0.0199(11) 0.0191(11) -0.0124(10)
N7 0.0288(15) 0.0271(14) 0.0212(14) 0.0008(11) 0.0025(12) 0.0031(12)
C7 0.0272(17) 0.0276(17) 0.0159(15) 0.0004(12) 0.0012(13) 0.0043(13)
F8 0.0325(11) 0.0451(13) 0.0451(13) -0.0241(10) 0.0044(10) -0.0028(10)
N8 0.0295(15) 0.0233(14) 0.0184(14) 0.0007(10) 0.0012(11) 0.0077(11)
C8 0.0260(17) 0.0317(18) 0.0178(16) 0.0017(12) -0.0010(13) 0.0066(14)
F9 0.0283(11) 0.0575(15) 0.0441(13) -0.0194(11) 0.0076(10) -0.0005(10)
N9 0.0296(15) 0.0251(14) 0.0160(13) 0.0000(10) 0.0005(11) 0.0062(12)
C9 0.0309(19) 0.0336(19) 0.0316(19) 0.0015(14) 0.0002(15) 0.0052(15)
F10 0.0524(14) 0.0402(13) 0.0532(15) -0.0265(11) 0.0168(12) -0.0117(11)
N10 0.0332(16) 0.0362(17) 0.0191(14) 0.0019(11) 0.0008(12) -0.0001(13)
C10 0.0238(18) 0.048(2) 0.035(2) 0.0037(16) 0.0033(16) 0.0068(16)
F11 0.100(2) 0.0593(16) 0.0335(13) 0.0102(11) 0.0092(14) 0.0397(15)
N11 0.0351(17) 0.0350(17) 0.0208(15) -0.0007(12) -0.0009(12) -0.0008(13)
C11 0.0267(18) 0.036(2) 0.032(2) 0.0078(15) -0.0039(15) -0.0003(15)
F12 0.0588(15) 0.0580(15) 0.0320(12) 0.0031(10) 0.0028(11) 0.0209(12)
N12 0.0305(16) 0.0297(15) 0.0245(15) -0.0014(11) 0.0013(12) 0.0029(12)
C12 0.0328(19) 0.0328(19) 0.0245(18) 0.0027(14) 0.0005(15) 0.0001(15)
N13 0.0292(15) 0.0255(14) 0.0166(13) -0.0016(10) 0.0016(11) 0.0009(11)
C13 0.0337(19) 0.034(2) 0.0245(18) -0.0029(14) -0.0007(15) 0.0029(15)
N14 0.0240(14) 0.0231(14) 0.0172(13) -0.0007(10) 0.0028(11) 0.0023(11)
C14 0.0319(19) 0.0284(18) 0.034(2) -0.0023(14) 0.0100(16) -0.0020(15)
N15 0.0247(14) 0.0221(13) 0.0168(13) -0.0011(10) 0.0018(11) 0.0035(11)
C15 0.040(2) 0.0313(18) 0.0223(18) 0.0034(13) 0.0080(15) 0.0046(15)
N16 0.0262(15) 0.0265(14) 0.0252(15) -0.0014(11) 0.0021(12) -0.0010(12)
C16 0.0298(18) 0.0313(18) 0.0203(17) 0.0004(13) 0.0030(14) 0.0046(14)
N17 0.0255(14) 0.0253(14) 0.0204(14) 0.0010(10) 0.0021(11) 0.0031(11)
C17 0.0293(17) 0.0234(16) 0.0187(16) -0.0015(12) 0.0016(13) 0.0071(13)
N18 0.0247(14) 0.0247(14) 0.0216(14) 0.0025(10) 0.0018(11) 0.0026(11)
C18 0.0286(17) 0.0226(16) 0.0181(16) 0.0016(12) 0.0005(13) 0.0087(13)
C19 0.0276(17) 0.0263(17) 0.0181(16) 0.0001(12) 0.0001(13) 0.0089(13)
C20 0.0269(17) 0.0256(17) 0.0209(17) 0.0028(12) -0.0002(14) 0.0072(13)
C21 0.0315(19) 0.0378(19) 0.0178(16) 0.0009(13) 0.0019(14) 0.0034(15)
C22 0.041(2) 0.036(2) 0.0267(19) -0.0011(15) -0.0081(16) 0.0029(16)
C23 0.0284(19) 0.0305(19) 0.035(2) 0.0028(14) -0.0028(16) 0.0018(14)
C24 0.0321(19) 0.034(2) 0.0295(19) 0.0023(14) 0.0051(15) 0.0033(15)
C25 0.0315(18) 0.0267(17) 0.0208(17) -0.0032(12) 0.0037(14) -0.0030(14)
C26 0.0268(18) 0.0322(18) 0.0268(18) -0.0085(14) 0.0041(14) -0.0018(14)
C27 0.0244(17) 0.037(2) 0.0286(19) -0.0037(14) -0.0038(14) 0.0030(14)
C28 0.0262(17) 0.0313(18) 0.0254(17) -0.0004(13) -0.0007(14) 0.0051(14)
C29 0.0228(16) 0.0263(17) 0.0179(16) -0.0049(12) 0.0055(13) 0.0054(13)
C30 0.0243(16) 0.0264(17) 0.0161(15) 0.0014(12) 0.0041(13) 0.0073(13)
C31 0.0243(16) 0.0252(16) 0.0162(15) -0.0001(12) 0.0041(13) 0.0038(13)
C32 0.0247(17) 0.0249(17) 0.0214(16) -0.0021(12) 0.0048(13) 0.0014(13)
C33 0.030(2) 0.029(2) 0.056(3) 0.0012(17) 0.0001(18) 0.0036(15)
C34 0.038(2) 0.0219(19) 0.073(3) 0.0091(18) 0.007(2) 0.0014(16)
C35 0.036(2) 0.0286(19) 0.050(2) -0.0021(16) 0.0045(18) -0.0050(16)
C36 0.0285(19) 0.0322(19) 0.034(2) -0.0010(15) 0.0016(15) -0.0009(15)
N1S 0.041(2) 0.065(3) 0.104(4) 0.019(2) -0.010(2) -0.015(2)
C1S 0.029(2) 0.036(2) 0.068(3) 0.0100(19) 0.005(2) -0.0044(17)
N2S 0.044(2) 0.061(2) 0.070(3) -0.017(2) -0.0124(19) 0.0222(19)
C2S 0.036(2) 0.047(3) 0.071(3) -0.012(2) 0.001(2) 0.0052(19)
C3S 0.033(2) 0.038(2) 0.041(2) -0.0122(16) 0.0025(17) 0.0044(17)
C4S 0.036(2) 0.037(2) 0.051(2) 0.0011(17) 0.0015(18) 0.0092(17)

_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 N7 2.419(3) . ?
Ag1 N1 2.425(3) . ?
Ag1 N14 2.427(3) . ?
Ag1 N13 2.499(3) . ?
Ag1 N2 2.516(3) . ?
Ag1 N8 2.571(3) . ?
As1 F2 1.689(3) . ?
As1 F5 1.693(2) . ?
As1 F3 1.697(2) . ?
As1 F6 1.707(2) . ?
As1 F1 1.714(2) . ?
As1 F4 1.717(2) . ?
N1 C1 1.334(4) . ?
N1 C5 1.335(4) . ?
C1 C2 1.378(5) . ?
C1 H1 0.9500 . ?
Ag2 N16 2.392(3) . ?
Ag2 N6 2.419(3) . ?
Ag2 N9 2.440(3) . ?
Ag2 N3 2.500(3) . ?
Ag2 N12 2.561(3) . ?
Ag2 N15 2.575(3) . ?
As2 F11 1.700(2) . ?
As2 F10 1.709(2) . ?
As2 F7 1.711(2) . ?
As2 F12 1.713(2) . ?
As2 F8 1.715(2) . ?
As2 F9 1.722(2) . ?
N2 N3 1.330(4) . ?
N2 C6 1.333(4) . ?
C2 C3 1.365(6) . ?
C2 H2 0.9500 . ?
N3 C7 1.337(4) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
N4 N5 1.313(4) . ?
N4 C6 1.343(4) . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
N5 C7 1.349(4) . ?
C5 C6 1.483(5) . ?
N6 C12 1.338(4) . ?
N6 C8 1.344(4) . ?
N7 C13 1.334(4) . ?
N7 C17 1.344(4) . ?
C7 C8 1.473(5) . ?
N8 N9 1.326(4) . ?
N8 C18 1.327(4) . ?
C8 C9 1.385(5) . ?
N9 C19 1.334(4) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
N10 N11 1.314(4) . ?
N10 C18 1.341(4) . ?
C10 C11 1.373(5) . ?
C10 H10 0.9500 . ?
N11 C19 1.343(4) . ?
C11 C12 1.376(5) . ?
C11 H11 0.9500 . ?
N12 C20 1.334(4) . ?
N12 C24 1.339(5) . ?
C12 H12 0.9500 . ?
N13 C25 1.339(4) . ?
N13 C29 1.342(4) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
N14 N15 1.322(4) . ?
N14 C30 1.337(4) . ?
C14 C15 1.373(5) . ?
C14 H14 0.9500 . ?
N15 C31 1.343(4) . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
N16 C36 1.324(4) . ?
N16 C32 1.346(4) . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
N17 N18 1.317(4) . ?
N17 C30 1.348(4) . ?
C17 C18 1.476(5) . ?
N18 C31 1.347(4) . ?
C19 C20 1.479(5) . ?
C20 C21 1.387(4) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.360(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.475(4) . ?
C31 C32 1.476(4) . ?
C32 C33 1.388(5) . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N1S C1S 1.138(6) . ?
C1S C2S 1.434(6) . ?
N2S C3S 1.137(5) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S C4S 1.452(5) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?

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
N7 Ag1 N1 95.61(9) . . ?
N7 Ag1 N14 122.24(9) . . ?
N1 Ag1 N14 140.19(9) . . ?
N7 Ag1 N13 93.64(9) . . ?
N1 Ag1 N13 99.82(9) . . ?
N14 Ag1 N13 68.52(9) . . ?
N7 Ag1 N2 133.56(9) . . ?
N1 Ag1 N2 66.77(9) . . ?
N14 Ag1 N2 91.46(9) . . ?
N13 Ag1 N2 130.46(9) . . ?
N7 Ag1 N8 66.89(9) . . ?
N1 Ag1 N8 118.74(9) . . ?
N14 Ag1 N8 89.73(8) . . ?
N13 Ag1 N8 137.45(8) . . ?
N2 Ag1 N8 84.06(9) . . ?
F2 As1 F5 178.76(16) . . ?
F2 As1 F3 90.26(17) . . ?
F5 As1 F3 90.96(15) . . ?
F2 As1 F6 89.63(18) . . ?
F5 As1 F6 89.14(16) . . ?
F3 As1 F6 179.88(16) . . ?
F2 As1 F1 90.26(15) . . ?
F5 As1 F1 89.96(13) . . ?
F3 As1 F1 89.19(11) . . ?
F6 As1 F1 90.87(11) . . ?
F2 As1 F4 90.10(15) . . ?
F5 As1 F4 89.67(12) . . ?
F3 As1 F4 91.01(11) . . ?
F6 As1 F4 88.94(11) . . ?
F1 As1 F4 179.59(13) . . ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Ag1 122.2(2) . . ?
C5 N1 Ag1 121.1(2) . . ?
N1 C1 C2 124.7(4) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
N16 Ag2 N6 105.04(9) . . ?
N16 Ag2 N9 116.01(9) . . ?
N6 Ag2 N9 133.59(9) . . ?
N16 Ag2 N3 140.09(9) . . ?
N6 Ag2 N3 68.06(9) . . ?
N9 Ag2 N3 91.35(9) . . ?
N16 Ag2 N12 93.60(9) . . ?
N6 Ag2 N12 91.02(9) . . ?
N9 Ag2 N12 66.65(9) . . ?
N3 Ag2 N12 124.91(8) . . ?
N16 Ag2 N15 66.56(9) . . ?
N6 Ag2 N15 132.34(9) . . ?
N9 Ag2 N15 85.54(9) . . ?
N3 Ag2 N15 88.83(8) . . ?
N12 Ag2 N15 134.78(9) . . ?
F11 As2 F10 90.44(13) . . ?
F11 As2 F7 91.18(14) . . ?
F10 As2 F7 90.71(11) . . ?
F11 As2 F12 178.73(14) . . ?
F10 As2 F12 90.74(12) . . ?
F7 As2 F12 89.24(12) . . ?
F11 As2 F8 89.43(13) . . ?
F10 As2 F8 179.87(14) . . ?
F7 As2 F8 89.33(10) . . ?
F12 As2 F8 89.38(12) . . ?
F11 As2 F9 89.81(13) . . ?
F10 As2 F9 89.90(11) . . ?
F7 As2 F9 178.83(12) . . ?
F12 As2 F9 89.75(12) . . ?
F8 As2 F9 90.07(10) . . ?
N3 N2 C6 117.9(3) . . ?
N3 N2 Ag1 125.42(19) . . ?
C6 N2 Ag1 116.6(2) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
N2 N3 C7 117.2(3) . . ?
N2 N3 Ag2 125.3(2) . . ?
C7 N3 Ag2 114.1(2) . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
N5 N4 C6 117.9(3) . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N4 N5 C7 117.5(3) . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 120.9(3) . . ?
C12 N6 C8 117.1(3) . . ?
C12 N6 Ag2 124.0(2) . . ?
C8 N6 Ag2 118.5(2) . . ?
N2 C6 N4 124.5(3) . . ?
N2 C6 C5 118.8(3) . . ?
N4 C6 C5 116.6(3) . . ?
C13 N7 C17 117.5(3) . . ?
C13 N7 Ag1 118.9(2) . . ?
C17 N7 Ag1 116.3(2) . . ?
N3 C7 N5 124.6(3) . . ?
N3 C7 C8 118.1(3) . . ?
N5 C7 C8 117.3(3) . . ?
N9 N8 C18 117.1(3) . . ?
N9 N8 Ag1 128.86(19) . . ?
C18 N8 Ag1 114.0(2) . . ?
N6 C8 C9 122.6(3) . . ?
N6 C8 C7 117.0(3) . . ?
C9 C8 C7 120.4(3) . . ?
N8 N9 C19 117.9(3) . . ?
N8 N9 Ag2 123.36(19) . . ?
C19 N9 Ag2 118.7(2) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N11 N10 C18 117.8(3) . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N10 N11 C19 117.3(3) . . ?
C10 C11 C12 118.5(3) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C20 N12 C24 116.9(3) . . ?
C20 N12 Ag2 113.5(2) . . ?
C24 N12 Ag2 124.2(2) . . ?
N6 C12 C11 123.9(3) . . ?
N6 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C25 N13 C29 116.6(3) . . ?
C25 N13 Ag1 127.0(2) . . ?
C29 N13 Ag1 115.1(2) . . ?
N7 C13 C14 123.3(3) . . ?
N7 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
N15 N14 C30 118.0(3) . . ?
N15 N14 Ag1 123.22(18) . . ?
C30 N14 Ag1 115.9(2) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N14 N15 C31 117.3(3) . . ?
N14 N15 Ag2 127.51(19) . . ?
C31 N15 Ag2 115.2(2) . . ?
C14 C15 C16 118.6(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C36 N16 C32 117.0(3) . . ?
C36 N16 Ag2 120.3(2) . . ?
C32 N16 Ag2 122.5(2) . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N18 N17 C30 117.6(3) . . ?
N7 C17 C16 122.4(3) . . ?
N7 C17 C18 117.0(3) . . ?
C16 C17 C18 120.6(3) . . ?
N17 N18 C31 117.6(3) . . ?
N8 C18 N10 125.2(3) . . ?
N8 C18 C17 118.2(3) . . ?
N10 C18 C17 116.6(3) . . ?
N9 C19 N11 124.7(3) . . ?
N9 C19 C20 118.8(3) . . ?
N11 C19 C20 116.5(3) . . ?
N12 C20 C21 122.6(3) . . ?
N12 C20 C19 116.6(3) . . ?
C21 C20 C19 120.8(3) . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 118.7(3) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N12 C24 C23 123.9(3) . . ?
N12 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
N13 C25 C26 124.1(3) . . ?
N13 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C27 C26 C25 118.1(3) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 118.3(3) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
N13 C29 C28 123.3(3) . . ?
N13 C29 C30 117.0(3) . . ?
C28 C29 C30 119.8(3) . . ?
N14 C30 N17 124.3(3) . . ?
N14 C30 C29 118.5(3) . . ?
N17 C30 C29 117.1(3) . . ?
N15 C31 N18 124.5(3) . . ?
N15 C31 C32 118.6(3) . . ?
N18 C31 C32 116.9(3) . . ?
N16 C32 C33 122.7(3) . . ?
N16 C32 C31 116.8(3) . . ?
C33 C32 C31 120.6(3) . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 118.5(3) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
N16 C36 C35 124.1(3) . . ?
N16 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
N1S C1S C2S 178.4(5) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 179.6(5) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 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
C9 H9 F1 0.95 2.64 3.471(5) 146.1 .
C2S H2S1 F1 0.98 2.68 3.637(5) 166.3 .
C2S H2S3 F2 0.98 2.66 3.106(5) 108.2 4_575
C2S H2S1 F3 0.98 2.62 3.335(5) 130.2 .
C3 H3 F4 0.95 2.61 3.513(5) 159.6 4_575
C11 H11 F6 0.95 2.67 3.304(4) 124.4 3_568
C34 H34 F7 0.95 2.40 3.290(4) 156.5 4_565
C26 H26 F8 0.95 2.62 3.169(4) 117.4 3_668
C27 H27 F8 0.95 2.62 3.174(4) 117.7 3_668
C26 H26 F9 0.95 2.68 3.289(4) 122.9 3_668
C4S H4S1 F9 0.98 2.63 3.541(5) 155.5 3_667
C4S H4S1 F10 0.98 2.53 3.407(5) 148.5 3_667
C4S H4S3 F11 0.98 2.52 3.257(5) 131.9 2_657

_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.921
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.091