# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
R.Costa
C.J.Ziegler
_publ_contact_author_name        'Christopher J. Ziegler'
_publ_contact_author_email       ziegler@uakron.edu

data_1
_database_code_depnum_ccdc_archive 'CCDC 790317'
#TrackingRef '1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H38 N6 O2'
_chemical_formula_weight         514.66

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   14.575(3)
_cell_length_b                   10.495(2)
_cell_length_c                   17.554(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.575(4)
_cell_angle_gamma                90.00
_cell_volume                     2684.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6427
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9830
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_process_details   
'SADABS; Sheldrick, 2004 [Sheldrick, G. M. (2004)]'

_exptl_special_details           
;
Ratio of minimum to maximum apparent transmission: 0.333667
;

_diffrn_ambient_temperature      100(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            21658
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5847
_reflns_number_gt                4944
_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 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. Hydrogen atoms were assigned
ideal positions and refined isotropcially as riding atoms.
;

_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^)+(0.0689P)^2^+1.1258P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5847
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
C1 C 0.46859(10) 0.78186(15) 0.44114(9) 0.0212(3) Uani 1 1 d . . .
C2 C 0.53284(10) 0.68258(15) 0.41283(9) 0.0214(3) Uani 1 1 d . . .
C3 C 0.58331(11) 0.58794(16) 0.44867(9) 0.0242(3) Uani 1 1 d . . .
H3 H 0.5811 0.5766 0.5023 0.029 Uiso 1 1 calc R . .
C4 C 0.63737(11) 0.51003(16) 0.40331(10) 0.0275(4) Uani 1 1 d . . .
H4 H 0.6732 0.4447 0.4265 0.033 Uiso 1 1 calc R . .
C5 C 0.64001(11) 0.52599(16) 0.32444(10) 0.0269(4) Uani 1 1 d . . .
H5 H 0.6779 0.4719 0.2949 0.032 Uiso 1 1 calc R . .
C6 C 0.58786(11) 0.62015(16) 0.28819(9) 0.0248(3) Uani 1 1 d . . .
H6 H 0.5887 0.6305 0.2344 0.030 Uiso 1 1 calc R . .
C7 C 0.53506(10) 0.69762(15) 0.33385(9) 0.0212(3) Uani 1 1 d . . .
C8 C 0.47150(10) 0.80527(15) 0.31716(9) 0.0214(3) Uani 1 1 d . . .
C9 C 0.38405(10) 0.94873(16) 0.23482(9) 0.0237(3) Uani 1 1 d . . .
H9 H 0.3962 1.0203 0.2712 0.028 Uiso 1 1 calc R . .
C10 C 0.38961(11) 0.99993(17) 0.15361(9) 0.0265(4) Uani 1 1 d . . .
H10A H 0.4504 1.0397 0.1457 0.032 Uiso 1 1 calc R . .
H10B H 0.3828 0.9288 0.1170 0.032 Uiso 1 1 calc R . .
C11 C 0.31427(11) 1.09815(17) 0.13938(10) 0.0281(4) Uani 1 1 d . . .
H11A H 0.3176 1.1280 0.0860 0.034 Uiso 1 1 calc R . .
H11B H 0.3250 1.1726 0.1730 0.034 Uiso 1 1 calc R . .
C12 C 0.21818(11) 1.04510(17) 0.15394(9) 0.0258(4) Uani 1 1 d . . .
H12A H 0.1720 1.1134 0.1468 0.031 Uiso 1 1 calc R . .
H12B H 0.2044 0.9762 0.1170 0.031 Uiso 1 1 calc R . .
C13 C 0.21295(10) 0.99309(16) 0.23492(9) 0.0228(3) Uani 1 1 d . . .
H13 H 0.2213 1.0655 0.2714 0.027 Uiso 1 1 calc R . .
C14 C 0.28847(10) 0.89451(16) 0.25040(9) 0.0228(3) Uani 1 1 d . . .
H14A H 0.2854 0.8665 0.3042 0.027 Uiso 1 1 calc R . .
H14B H 0.2779 0.8190 0.2177 0.027 Uiso 1 1 calc R . .
C15 C 0.09427(10) 0.91200(15) 0.31874(9) 0.0207(3) Uani 1 1 d . . .
C16 C 0.01007(10) 0.83773(15) 0.33565(9) 0.0208(3) Uani 1 1 d . . .
C17 C -0.05544(11) 0.77867(15) 0.28983(9) 0.0233(3) Uani 1 1 d . . .
H17 H -0.0520 0.7812 0.2358 0.028 Uiso 1 1 calc R . .
C18 C -0.12647(11) 0.71551(16) 0.32651(10) 0.0258(4) Uani 1 1 d . . .
H18 H -0.1727 0.6745 0.2969 0.031 Uiso 1 1 calc R . .
C19 C -0.13113(11) 0.71129(16) 0.40559(10) 0.0262(4) Uani 1 1 d . . .
H19 H -0.1812 0.6689 0.4289 0.031 Uiso 1 1 calc R . .
C20 C -0.06361(11) 0.76817(16) 0.45165(9) 0.0240(3) Uani 1 1 d . . .
H20 H -0.0660 0.7636 0.5056 0.029 Uiso 1 1 calc R . .
C21 C 0.00684(10) 0.83142(15) 0.41514(9) 0.0204(3) Uani 1 1 d . . .
C22 C 0.09159(10) 0.89740(15) 0.44310(9) 0.0204(3) Uani 1 1 d . . .
C23 C 0.21005(10) 0.94841(15) 0.53188(8) 0.0195(3) Uani 1 1 d . . .
H23 H 0.2184 1.0304 0.5038 0.023 Uiso 1 1 calc R . .
C24 C 0.21702(10) 0.97339(16) 0.61741(8) 0.0216(3) Uani 1 1 d . . .
H24A H 0.2034 0.8939 0.6455 0.026 Uiso 1 1 calc R . .
H24B H 0.1711 1.0382 0.6320 0.026 Uiso 1 1 calc R . .
C25 C 0.31291(11) 1.02020(16) 0.63930(9) 0.0243(3) Uani 1 1 d . . .
H25A H 0.3254 1.1020 0.6132 0.029 Uiso 1 1 calc R . .
H25B H 0.3162 1.0352 0.6949 0.029 Uiso 1 1 calc R . .
C26 C 0.38523(11) 0.92226(16) 0.61695(9) 0.0229(3) Uani 1 1 d . . .
H26A H 0.3749 0.8420 0.6453 0.027 Uiso 1 1 calc R . .
H26B H 0.4470 0.9546 0.6309 0.027 Uiso 1 1 calc R . .
C27 C 0.38073(10) 0.89591(15) 0.53138(8) 0.0201(3) Uani 1 1 d . . .
H27 H 0.3967 0.9757 0.5034 0.024 Uiso 1 1 calc R . .
C28 C 0.28402(10) 0.85347(15) 0.50706(9) 0.0204(3) Uani 1 1 d . . .
H28A H 0.2816 0.8443 0.4509 0.024 Uiso 1 1 calc R . .
H28B H 0.2709 0.7691 0.5297 0.024 Uiso 1 1 calc R . .
C29 C 0.64624(13) 0.80237(19) 0.59968(11) 0.0378(4) Uani 1 1 d . . .
H29A H 0.6265 0.8914 0.6031 0.057 Uiso 1 1 calc R . .
H29B H 0.6634 0.7830 0.5471 0.057 Uiso 1 1 calc R . .
H29C H 0.6992 0.7887 0.6335 0.057 Uiso 1 1 calc R . .
C30 C 0.61496(17) 0.8728(2) 0.11114(15) 0.0582(7) Uani 1 1 d . . .
H30A H 0.6012 0.9393 0.1485 0.087 Uiso 1 1 calc R . .
H30B H 0.6091 0.9078 0.0596 0.087 Uiso 1 1 calc R . .
H30C H 0.6777 0.8420 0.1194 0.087 Uiso 1 1 calc R . .
N1 N 0.44782(9) 0.79622(13) 0.51210(7) 0.0214(3) Uani 1 1 d . . .
N2 N 0.43446(9) 0.85293(13) 0.38043(7) 0.0218(3) Uani 1 1 d . . .
N3 N 0.45317(9) 0.84855(13) 0.24786(7) 0.0237(3) Uani 1 1 d . . .
H3N H 0.4829 0.8168 0.2088 0.028 Uiso 1 1 calc R . .
N4 N 0.12294(9) 0.93450(13) 0.24853(7) 0.0224(3) Uani 1 1 d . . .
H4N H 0.0876 0.9140 0.2095 0.027 Uiso 1 1 calc R . .
N5 N 0.13908(9) 0.94842(13) 0.38187(7) 0.0212(3) Uani 1 1 d . . .
N6 N 0.11860(9) 0.89556(13) 0.51332(7) 0.0202(3) Uani 1 1 d . . .
O1 O 0.55328(8) 0.77154(11) 0.11966(7) 0.0276(3) Uani 1 1 d . . .
H1 H 0.5673 0.7124 0.0897 0.041 Uiso 1 1 calc R . .
O2 O 0.57321(9) 0.72120(13) 0.62199(7) 0.0351(3) Uani 1 1 d . . .
H2 H 0.5278 0.7330 0.5931 0.053 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
C1 0.0161(7) 0.0243(8) 0.0230(8) 0.0003(6) -0.0009(6) -0.0013(6)
C2 0.0168(7) 0.0244(8) 0.0230(8) -0.0002(6) 0.0009(6) -0.0016(6)
C3 0.0210(8) 0.0280(9) 0.0237(8) 0.0027(6) 0.0003(6) -0.0005(6)
C4 0.0224(8) 0.0242(8) 0.0358(9) 0.0033(7) 0.0000(7) 0.0028(7)
C5 0.0224(8) 0.0258(8) 0.0326(9) -0.0045(7) 0.0040(7) 0.0019(7)
C6 0.0213(8) 0.0281(9) 0.0250(8) -0.0017(7) 0.0032(6) -0.0001(6)
C7 0.0160(7) 0.0245(8) 0.0229(8) -0.0001(6) 0.0006(6) -0.0028(6)
C8 0.0153(7) 0.0251(8) 0.0239(8) 0.0005(6) 0.0011(6) -0.0021(6)
C9 0.0195(7) 0.0290(9) 0.0225(8) 0.0021(6) 0.0016(6) 0.0026(6)
C10 0.0231(8) 0.0318(9) 0.0248(8) 0.0027(7) 0.0033(6) 0.0004(7)
C11 0.0267(8) 0.0301(9) 0.0275(9) 0.0075(7) 0.0025(7) 0.0004(7)
C12 0.0222(8) 0.0306(9) 0.0246(8) 0.0022(7) 0.0001(6) 0.0010(7)
C13 0.0180(7) 0.0305(9) 0.0199(8) 0.0004(6) 0.0001(6) -0.0006(6)
C14 0.0201(8) 0.0272(8) 0.0212(8) 0.0021(6) 0.0011(6) -0.0007(6)
C15 0.0167(7) 0.0210(8) 0.0243(8) -0.0001(6) -0.0003(6) 0.0035(6)
C16 0.0178(7) 0.0205(7) 0.0241(8) -0.0011(6) 0.0019(6) 0.0028(6)
C17 0.0224(8) 0.0242(8) 0.0231(8) -0.0032(6) -0.0020(6) 0.0017(6)
C18 0.0217(8) 0.0234(8) 0.0322(9) -0.0044(7) -0.0047(7) -0.0006(6)
C19 0.0202(8) 0.0245(8) 0.0338(9) 0.0019(7) 0.0022(6) -0.0018(6)
C20 0.0206(8) 0.0261(8) 0.0255(8) 0.0013(6) 0.0011(6) 0.0005(6)
C21 0.0183(7) 0.0209(7) 0.0220(8) -0.0015(6) -0.0011(6) 0.0022(6)
C22 0.0166(7) 0.0206(8) 0.0240(8) -0.0010(6) 0.0021(6) 0.0023(6)
C23 0.0173(7) 0.0221(8) 0.0190(7) 0.0000(6) 0.0012(6) -0.0001(6)
C24 0.0207(7) 0.0243(8) 0.0199(8) -0.0023(6) 0.0024(6) 0.0003(6)
C25 0.0238(8) 0.0292(8) 0.0200(8) -0.0050(6) -0.0009(6) -0.0009(7)
C26 0.0207(7) 0.0285(8) 0.0195(8) -0.0013(6) -0.0024(6) -0.0006(6)
C27 0.0181(7) 0.0235(8) 0.0187(7) 0.0016(6) 0.0009(6) -0.0002(6)
C28 0.0190(7) 0.0237(8) 0.0184(7) -0.0010(6) 0.0009(6) 0.0001(6)
C29 0.0383(10) 0.0378(11) 0.0371(10) 0.0000(8) -0.0114(8) 0.0033(8)
C30 0.0587(15) 0.0346(11) 0.0822(18) -0.0183(11) 0.0404(13) -0.0128(10)
N1 0.0170(6) 0.0273(7) 0.0199(6) -0.0003(5) 0.0007(5) 0.0003(5)
N2 0.0194(6) 0.0255(7) 0.0203(7) 0.0006(5) 0.0014(5) 0.0008(5)
N3 0.0208(7) 0.0318(8) 0.0186(7) 0.0017(5) 0.0027(5) 0.0037(6)
N4 0.0190(6) 0.0300(7) 0.0181(6) 0.0016(5) -0.0026(5) 0.0002(5)
N5 0.0189(6) 0.0257(7) 0.0189(6) 0.0008(5) -0.0001(5) 0.0013(5)
N6 0.0182(6) 0.0231(7) 0.0193(6) -0.0019(5) 0.0004(5) 0.0013(5)
O1 0.0298(6) 0.0281(6) 0.0252(6) -0.0051(5) 0.0070(5) 0.0002(5)
O2 0.0312(7) 0.0473(8) 0.0267(6) 0.0084(6) -0.0022(5) 0.0090(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
C1 N1 1.294(2) . ?
C1 N2 1.389(2) . ?
C1 C2 1.490(2) . ?
C2 C3 1.384(2) . ?
C2 C7 1.396(2) . ?
C3 C4 1.391(2) . ?
C4 C5 1.395(2) . ?
C5 C6 1.396(2) . ?
C6 C7 1.381(2) . ?
C7 C8 1.488(2) . ?
C8 N3 1.323(2) . ?
C8 N2 1.337(2) . ?
C9 N3 1.472(2) . ?
C9 C10 1.526(2) . ?
C9 C14 1.532(2) . ?
C10 C11 1.525(2) . ?
C11 C12 1.531(2) . ?
C12 C13 1.525(2) . ?
C13 N4 1.471(2) . ?
C13 C14 1.533(2) . ?
C15 N4 1.326(2) . ?
C15 N5 1.337(2) . ?
C15 C16 1.486(2) . ?
C16 C17 1.388(2) . ?
C16 C21 1.398(2) . ?
C17 C18 1.393(2) . ?
C18 C19 1.391(2) . ?
C19 C20 1.401(2) . ?
C20 C21 1.385(2) . ?
C21 C22 1.495(2) . ?
C22 N6 1.290(2) . ?
C22 N5 1.391(2) . ?
C23 N6 1.4769(19) . ?
C23 C24 1.526(2) . ?
C23 C28 1.534(2) . ?
C24 C25 1.527(2) . ?
C25 C26 1.526(2) . ?
C26 C27 1.528(2) . ?
C27 N1 1.474(2) . ?
C27 C28 1.535(2) . ?
C29 O2 1.421(2) . ?
C30 O1 1.401(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 126.21(15) . . ?
N1 C1 C2 123.83(14) . . ?
N2 C1 C2 109.95(13) . . ?
C3 C2 C7 121.01(15) . . ?
C3 C2 C1 133.13(15) . . ?
C7 C2 C1 105.85(13) . . ?
C2 C3 C4 117.59(15) . . ?
C3 C4 C5 121.24(15) . . ?
C4 C5 C6 121.12(15) . . ?
C7 C6 C5 117.12(15) . . ?
C6 C7 C2 121.90(15) . . ?
C6 C7 C8 132.99(15) . . ?
C2 C7 C8 105.11(13) . . ?
N3 C8 N2 123.76(15) . . ?
N3 C8 C7 124.13(14) . . ?
N2 C8 C7 112.11(14) . . ?
N3 C9 C10 110.73(13) . . ?
N3 C9 C14 109.21(13) . . ?
C10 C9 C14 110.75(13) . . ?
C11 C10 C9 110.24(13) . . ?
C10 C11 C12 112.66(14) . . ?
C13 C12 C11 109.88(13) . . ?
N4 C13 C12 110.73(12) . . ?
N4 C13 C14 109.22(13) . . ?
C12 C13 C14 111.36(13) . . ?
C9 C14 C13 111.73(13) . . ?
N4 C15 N5 124.30(14) . . ?
N4 C15 C16 123.19(14) . . ?
N5 C15 C16 112.45(14) . . ?
C17 C16 C21 121.82(14) . . ?
C17 C16 C15 133.06(15) . . ?
C21 C16 C15 105.09(13) . . ?
C16 C17 C18 117.05(15) . . ?
C19 C18 C17 121.37(15) . . ?
C18 C19 C20 121.42(15) . . ?
C21 C20 C19 117.18(15) . . ?
C20 C21 C16 121.13(14) . . ?
C20 C21 C22 133.16(15) . . ?
C16 C21 C22 105.65(13) . . ?
N6 C22 N5 126.46(14) . . ?
N6 C22 C21 123.36(14) . . ?
N5 C22 C21 109.92(13) . . ?
N6 C23 C24 109.42(12) . . ?
N6 C23 C28 109.19(12) . . ?
C24 C23 C28 110.54(12) . . ?
C23 C24 C25 110.76(12) . . ?
C26 C25 C24 110.57(13) . . ?
C25 C26 C27 110.58(13) . . ?
N1 C27 C26 109.40(12) . . ?
N1 C27 C28 109.86(12) . . ?
C26 C27 C28 110.86(12) . . ?
C23 C28 C27 112.24(13) . . ?
C1 N1 C27 117.78(13) . . ?
C8 N2 C1 106.98(13) . . ?
C8 N3 C9 121.31(13) . . ?
C15 N4 C13 121.01(13) . . ?
C15 N5 C22 106.72(13) . . ?
C22 N6 C23 118.11(13) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.055

# Attachment 'Ag1.cif'

data_Ag(1)2Ag2(1)2py2
_database_code_depnum_ccdc_archive 'CCDC 790318'
#TrackingRef 'Ag1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H140 Ag3 N31 O9'
_chemical_formula_weight         2628.36

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'
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/n

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

_cell_length_a                   18.681(3)
_cell_length_b                   11.340(2)
_cell_length_c                   33.734(6)
_cell_angle_alpha                90.380(5)
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7146(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5109
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      20.99

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2724
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_process_details   
'SADABS; Sheldrick, 2004 [Sheldrick, G. M. (2004)]'

_exptl_special_details           
;
Ratio of minimum to maximum apparent transmission: 0.205174
;

_diffrn_ambient_temperature      100(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            54536
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13997
_reflns_number_gt                8165
_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 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. Hydrogen atoms were assigned
ideal positions and refined isotropically as riding atoms. One solvent
pyridine was located on the difference map. The remaining pyridine solvent
molecules (approximately six per unit cell) were modeled as a diffuse
contribution to the difference map without specific atom positions by
using the sQUEEZE program.
;

_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^)+(0.1307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13997
_refine_ls_number_parameters     790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.2403
_refine_ls_wR_factor_gt          0.2115
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_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 0.7500 0.23312(6) 0.2500 0.0389(2) Uani 1 2 d S . .
Ag2 Ag 0.15815(3) 0.12352(6) 0.018789(16) 0.0590(2) Uani 1 1 d . . .
C1 C 0.9407(3) 0.2863(6) 0.43712(19) 0.0438(15) Uani 1 1 d . . .
H1 H 0.9508 0.3520 0.4182 0.053 Uiso 1 1 calc R . .
C2 C 0.9595(4) 0.3272(7) 0.4782(2) 0.0535(18) Uani 1 1 d . . .
H2A H 0.9478 0.2644 0.4976 0.064 Uiso 1 1 calc R . .
H2B H 0.9308 0.3978 0.4850 0.064 Uiso 1 1 calc R . .
C3 C 1.0397(4) 0.3571(7) 0.4809(2) 0.0555(19) Uani 1 1 d . . .
H3A H 1.0500 0.4257 0.4637 0.067 Uiso 1 1 calc R . .
H3B H 1.0516 0.3793 0.5085 0.067 Uiso 1 1 calc R . .
C4 C 1.0862(4) 0.2549(7) 0.4684(2) 0.0543(19) Uani 1 1 d . . .
H4A H 1.0798 0.1886 0.4872 0.065 Uiso 1 1 calc R . .
H4B H 1.1371 0.2789 0.4690 0.065 Uiso 1 1 calc R . .
C5 C 1.0661(3) 0.2148(6) 0.42648(19) 0.0410(15) Uani 1 1 d . . .
H5 H 1.0732 0.2830 0.4081 0.049 Uiso 1 1 calc R . .
C6 C 0.9862(3) 0.1800(6) 0.42534(18) 0.0407(14) Uani 1 1 d . . .
H6A H 0.9731 0.1537 0.3983 0.049 Uiso 1 1 calc R . .
H6B H 0.9774 0.1140 0.4439 0.049 Uiso 1 1 calc R . .
C7 C 0.8315(3) 0.2441(5) 0.39945(17) 0.0364(14) Uani 1 1 d . . .
C8 C 0.7562(3) 0.2074(5) 0.39520(19) 0.0373(14) Uani 1 1 d . . .
C9 C 0.7026(3) 0.1799(5) 0.42217(18) 0.0403(14) Uani 1 1 d . . .
H9 H 0.7105 0.1849 0.4499 0.048 Uiso 1 1 calc R . .
C10 C 0.6368(4) 0.1447(6) 0.4068(2) 0.0473(16) Uani 1 1 d . . .
H10 H 0.5993 0.1239 0.4245 0.057 Uiso 1 1 calc R . .
C11 C 0.6250(3) 0.1394(5) 0.36600(19) 0.0411(15) Uani 1 1 d . . .
H11 H 0.5793 0.1163 0.3564 0.049 Uiso 1 1 calc R . .
C12 C 0.6785(3) 0.1671(5) 0.33920(19) 0.0376(14) Uani 1 1 d . . .
H12 H 0.6703 0.1624 0.3115 0.045 Uiso 1 1 calc R . .
C13 C 0.7453(3) 0.2024(5) 0.35409(17) 0.0359(13) Uani 1 1 d . . .
C14 C 0.8138(3) 0.2436(5) 0.33547(18) 0.0356(13) Uani 1 1 d . . .
C15 C 0.8998(3) 0.2964(5) 0.28730(18) 0.0350(13) Uani 1 1 d . . .
H15 H 0.9174 0.3523 0.3080 0.042 Uiso 1 1 calc R . .
C16 C 0.9498(3) 0.1898(5) 0.28580(17) 0.0374(14) Uani 1 1 d . . .
H16A H 0.9497 0.1491 0.3118 0.045 Uiso 1 1 calc R . .
H16B H 0.9329 0.1335 0.2654 0.045 Uiso 1 1 calc R . .
C17 C 1.0251(3) 0.2307(5) 0.27587(18) 0.0382(14) Uani 1 1 d . . .
H17 H 1.0402 0.2888 0.2965 0.046 Uiso 1 1 calc R . .
C18 C 1.0262(4) 0.2936(6) 0.23546(19) 0.0475(16) Uani 1 1 d . . .
H18A H 1.0753 0.3216 0.2296 0.057 Uiso 1 1 calc R . .
H18B H 1.0119 0.2377 0.2144 0.057 Uiso 1 1 calc R . .
C19 C 0.9744(4) 0.3989(5) 0.2360(2) 0.0449(15) Uani 1 1 d . . .
H19A H 0.9914 0.4582 0.2553 0.054 Uiso 1 1 calc R . .
H19B H 0.9735 0.4363 0.2095 0.054 Uiso 1 1 calc R . .
C20 C 0.8990(3) 0.3599(6) 0.24707(19) 0.0424(15) Uani 1 1 d . . .
H20A H 0.8801 0.3063 0.2264 0.051 Uiso 1 1 calc R . .
H20B H 0.8672 0.4296 0.2485 0.051 Uiso 1 1 calc R . .
C21 C 1.1002(3) 0.1008(5) 0.30991(18) 0.0382(14) Uani 1 1 d . . .
C22 C 1.1535(3) 0.0035(5) 0.31698(18) 0.0375(14) Uani 1 1 d . . .
C23 C 1.1912(3) -0.0665(6) 0.29170(19) 0.0425(15) Uani 1 1 d . . .
H23 H 1.1854 -0.0591 0.2638 0.051 Uiso 1 1 calc R . .
C24 C 1.2392(3) -0.1503(5) 0.3077(2) 0.0421(15) Uani 1 1 d . . .
H24 H 1.2658 -0.2006 0.2907 0.051 Uiso 1 1 calc R . .
C25 C 1.2469(3) -0.1584(5) 0.3484(2) 0.0408(15) Uani 1 1 d . . .
H25 H 1.2789 -0.2151 0.3592 0.049 Uiso 1 1 calc R . .
C26 C 1.2088(3) -0.0851(5) 0.37407(19) 0.0405(14) Uani 1 1 d . . .
H26 H 1.2146 -0.0913 0.4020 0.049 Uiso 1 1 calc R . .
C27 C 1.1626(3) -0.0037(5) 0.35794(18) 0.0397(14) Uani 1 1 d . . .
C28 C 1.1167(3) 0.0918(6) 0.37413(19) 0.0396(14) Uani 1 1 d . . .
C29 C 0.0861(4) 0.2644(7) -0.2365(2) 0.0575(19) Uani 1 1 d . . .
H29A H 0.1095 0.2074 -0.2545 0.069 Uiso 1 1 calc R . .
H29B H 0.1140 0.3386 -0.2369 0.069 Uiso 1 1 calc R . .
C30 C 0.0840(4) 0.2155(6) -0.1952(2) 0.0492(17) Uani 1 1 d . . .
H30 H 0.0617 0.2758 -0.1775 0.059 Uiso 1 1 calc R . .
C31 C 0.0380(3) 0.1014(6) -0.1934(2) 0.0456(16) Uani 1 1 d . . .
H31A H 0.0602 0.0395 -0.2101 0.055 Uiso 1 1 calc R . .
H31B H 0.0363 0.0721 -0.1657 0.055 Uiso 1 1 calc R . .
C32 C 0.1683(3) 0.1718(6) -0.14252(19) 0.0422(15) Uani 1 1 d . . .
C33 C 0.2393(4) 0.1348(5) -0.12599(19) 0.0423(15) Uani 1 1 d . . .
C34 C 0.3035(3) 0.1078(6) -0.1430(2) 0.0467(16) Uani 1 1 d . . .
H34 H 0.3098 0.1111 -0.1709 0.056 Uiso 1 1 calc R . .
C35 C 0.3593(4) 0.0756(6) -0.1181(2) 0.0519(18) Uani 1 1 d . . .
H35 H 0.4044 0.0547 -0.1290 0.062 Uiso 1 1 calc R . .
C36 C 0.3493(3) 0.0736(6) -0.0769(2) 0.0499(17) Uani 1 1 d . . .
H36 H 0.3885 0.0550 -0.0601 0.060 Uiso 1 1 calc R . .
C37 C 0.2834(3) 0.0983(6) -0.0605(2) 0.0435(15) Uani 1 1 d . . .
H37 H 0.2767 0.0939 -0.0326 0.052 Uiso 1 1 calc R . .
C38 C 0.2281(3) 0.1292(5) -0.08457(19) 0.0407(14) Uani 1 1 d . . .
C39 C 0.1509(3) 0.1584(5) -0.07812(19) 0.0401(14) Uani 1 1 d . . .
C40 C 0.0406(3) 0.1837(6) -0.04530(18) 0.0427(15) Uani 1 1 d . . .
H40 H 0.0330 0.2438 -0.0666 0.051 Uiso 1 1 calc R . .
C41 C 0.2394(4) 0.3774(7) -0.0089(2) 0.066(2) Uani 1 1 d . . .
H41 H 0.2545 0.3272 -0.0298 0.079 Uiso 1 1 calc R . .
C42 C 0.2617(4) 0.4949(7) -0.0095(3) 0.068(2) Uani 1 1 d . . .
H42 H 0.2898 0.5251 -0.0307 0.081 Uiso 1 1 calc R . .
C43 C 0.2415(5) 0.5640(9) 0.0214(3) 0.089(3) Uani 1 1 d . . .
H43 H 0.2585 0.6427 0.0231 0.107 Uiso 1 1 calc R . .
C44 C 0.1958(5) 0.5204(8) 0.0505(3) 0.075(2) Uani 1 1 d . . .
H44 H 0.1793 0.5698 0.0713 0.090 Uiso 1 1 calc R . .
C45 C 0.1756(4) 0.4057(8) 0.0485(3) 0.066(2) Uani 1 1 d . . .
H45 H 0.1442 0.3762 0.0683 0.079 Uiso 1 1 calc R . .
C46 C -0.0137(4) -0.2382(6) 0.00631(19) 0.0483(16) Uani 1 1 d . . .
H46A H -0.0236 -0.1836 -0.0159 0.058 Uiso 1 1 calc R . .
H46B H -0.0396 -0.3129 0.0011 0.058 Uiso 1 1 calc R . .
C47 C 0.0678(4) -0.2627(7) 0.0088(2) 0.0556(18) Uani 1 1 d . . .
H47A H 0.0767 -0.3249 0.0288 0.067 Uiso 1 1 calc R . .
H47B H 0.0849 -0.2921 -0.0171 0.067 Uiso 1 1 calc R . .
C48 C 0.1099(3) -0.1523(6) 0.02003(18) 0.0472(16) Uani 1 1 d . . .
H48A H 0.1613 -0.1722 0.0224 0.057 Uiso 1 1 calc R . .
H48B H 0.1047 -0.0925 -0.0011 0.057 Uiso 1 1 calc R . .
C49 C 0.0833(3) -0.1019(6) 0.05893(18) 0.0423(15) Uani 1 1 d . . .
H49 H 0.0912 -0.1621 0.0801 0.051 Uiso 1 1 calc R . .
C50 C 0.0030(3) -0.0757(6) 0.05665(18) 0.0421(15) Uani 1 1 d . . .
H50A H -0.0136 -0.0463 0.0827 0.050 Uiso 1 1 calc R . .
H50B H -0.0053 -0.0127 0.0369 0.050 Uiso 1 1 calc R . .
C51 C 0.1272(3) 0.0296(6) 0.10731(19) 0.0420(15) Uani 1 1 d . . .
C52 C 0.1702(3) 0.1243(6) 0.1260(2) 0.0429(15) Uani 1 1 d . . .
C53 C 0.2223(3) 0.2055(6) 0.1110(2) 0.0483(16) Uani 1 1 d . . .
H53 H 0.2321 0.2119 0.0834 0.058 Uiso 1 1 calc R . .
C54 C 0.2578(4) 0.2744(6) 0.1389(2) 0.0516(17) Uani 1 1 d . . .
H54 H 0.2917 0.3308 0.1300 0.062 Uiso 1 1 calc R . .
C55 C 0.2455(4) 0.2638(6) 0.1794(2) 0.0515(18) Uani 1 1 d . . .
H55 H 0.2720 0.3111 0.1974 0.062 Uiso 1 1 calc R . .
C56 C 0.1945(3) 0.1845(6) 0.1940(2) 0.0448(15) Uani 1 1 d . . .
H56 H 0.1853 0.1775 0.2216 0.054 Uiso 1 1 calc R . .
C57 C 0.1579(3) 0.1163(5) 0.16638(19) 0.0376(14) Uani 1 1 d . . .
C58 C 0.1074(3) 0.0169(6) 0.17086(19) 0.0414(15) Uani 1 1 d . . .
C59 C 0.0379(4) -0.1262(6) 0.2080(2) 0.0491(17) Uani 1 1 d . . .
H59 H 0.0599 -0.1872 0.1904 0.059 Uiso 1 1 calc R . .
C60 C 0.0353(4) -0.1750(7) 0.2501(2) 0.062(2) Uani 1 1 d . . .
H60A H 0.0135 -0.1161 0.2681 0.075 Uiso 1 1 calc R . .
H60B H 0.0844 -0.1919 0.2596 0.075 Uiso 1 1 calc R . .
C61 C -0.0091(5) -0.2881(7) 0.2504(3) 0.071(2) Uani 1 1 d . . .
H61A H -0.0100 -0.3211 0.2776 0.085 Uiso 1 1 calc R . .
H61B H 0.0134 -0.3471 0.2327 0.085 Uiso 1 1 calc R . .
C62 C 0.0786(5) 0.4165(9) 0.1403(3) 0.079(3) Uani 1 1 d . . .
H62 H 0.1172 0.3737 0.1516 0.095 Uiso 1 1 calc R . .
C63 C 0.0240(5) 0.3530(8) 0.1252(3) 0.072(2) Uani 1 1 d . . .
H63 H 0.0240 0.2693 0.1255 0.087 Uiso 1 1 calc R . .
C64 C -0.0316(5) 0.4163(8) 0.1093(3) 0.079(3) Uani 1 1 d . . .
H64 H -0.0711 0.3761 0.0977 0.095 Uiso 1 1 calc R . .
C65 C -0.0306(5) 0.5382(7) 0.1100(3) 0.084(3) Uani 1 1 d . . .
H65 H -0.0701 0.5821 0.1002 0.101 Uiso 1 1 calc R . .
C66 C 0.0276(5) 0.5944(8) 0.1250(3) 0.069(2) Uani 1 1 d . . .
H66 H 0.0292 0.6781 0.1243 0.083 Uiso 1 1 calc R . .
N1 N 0.8646(3) 0.2555(5) 0.43417(15) 0.0424(12) Uani 1 1 d . . .
H1A H 0.8401 0.2441 0.4561 0.051 Uiso 1 1 calc R . .
N2 N 0.8632(3) 0.2642(4) 0.36518(14) 0.0397(12) Uani 1 1 d . . .
N3 N 0.8257(3) 0.2572(4) 0.29803(15) 0.0358(11) Uani 1 1 d . . .
N4 N 1.0773(3) 0.1319(4) 0.27602(15) 0.0404(12) Uani 1 1 d . . .
N5 N 1.0810(3) 0.1507(4) 0.34646(14) 0.0392(12) Uani 1 1 d . . .
N6 N 1.1112(3) 0.1178(4) 0.41270(15) 0.0414(12) Uani 1 1 d . . .
H6 H 1.1351 0.0756 0.4301 0.050 Uiso 1 1 calc R . .
N7 N 0.1550(3) 0.1889(5) -0.18035(15) 0.0451(13) Uani 1 1 d . . .
H7 H 0.1906 0.1839 -0.1973 0.054 Uiso 1 1 calc R . .
N8 N 0.1191(3) 0.1867(5) -0.11421(15) 0.0419(12) Uani 1 1 d . . .
N9 N 0.1178(3) 0.1578(4) -0.04422(15) 0.0386(12) Uani 1 1 d . . .
N10 N 0.1979(3) 0.3309(6) 0.0196(2) 0.0605(16) Uani 1 1 d . . .
N11 N 0.1241(3) 0.0048(5) 0.06942(16) 0.0459(13) Uani 1 1 d . . .
N12 N 0.0920(3) -0.0341(5) 0.13668(15) 0.0418(12) Uani 1 1 d . . .
N13 N 0.0818(3) -0.0184(5) 0.20579(16) 0.0448(13) Uani 1 1 d . . .
H13 H 0.0911 0.0224 0.2274 0.054 Uiso 1 1 calc R . .
N14 N 0.3259(3) 0.9261(5) 0.01721(15) 0.0427(13) Uani 1 1 d . . .
N15 N 0.2500 0.0408(9) 0.7500 0.058(2) Uani 1 2 d S . .
N16 N 0.0834(4) 0.5348(7) 0.14089(19) 0.0684(18) Uani 1 1 d . . .
O1 O 0.2956(3) 0.8348(5) 0.00521(15) 0.0630(14) Uani 1 1 d . . .
O2 O 0.2911(2) 1.0083(5) 0.03290(13) 0.0536(12) Uani 1 1 d . . .
O3 O 0.3912(3) 0.9358(5) 0.01350(17) 0.0676(15) Uani 1 1 d . . .
O4 O 0.2500 0.1554(6) 0.7500 0.0595(19) Uani 1 2 d S . .
O5 O 0.1940(3) -0.0114(4) 0.75840(17) 0.0687(15) 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 0.0390(4) 0.0437(4) 0.0340(4) 0.000 -0.0065(3) 0.000
Ag2 0.0441(3) 0.0835(5) 0.0494(3) 0.0233(3) -0.0068(2) -0.0101(3)
C1 0.042(4) 0.046(4) 0.043(4) -0.008(3) -0.007(3) 0.000(3)
C2 0.058(4) 0.056(4) 0.047(4) -0.021(3) -0.006(3) -0.004(3)
C3 0.059(5) 0.059(5) 0.048(4) -0.021(3) -0.005(3) -0.005(4)
C4 0.048(4) 0.073(5) 0.042(4) -0.012(3) -0.016(3) -0.014(4)
C5 0.041(3) 0.040(3) 0.042(3) -0.012(3) -0.008(3) -0.005(3)
C6 0.040(3) 0.050(4) 0.032(3) -0.004(3) 0.001(3) -0.003(3)
C7 0.045(3) 0.033(3) 0.031(3) -0.008(3) -0.004(3) 0.008(3)
C8 0.037(3) 0.024(3) 0.051(4) -0.005(3) -0.006(3) 0.011(2)
C9 0.048(4) 0.035(3) 0.037(3) -0.007(3) -0.002(3) 0.001(3)
C10 0.040(4) 0.053(4) 0.049(4) -0.005(3) 0.005(3) 0.007(3)
C11 0.036(3) 0.039(4) 0.048(4) -0.005(3) -0.004(3) -0.002(3)
C12 0.041(3) 0.026(3) 0.046(4) -0.005(3) -0.006(3) -0.002(3)
C13 0.036(3) 0.039(3) 0.033(3) -0.004(3) -0.006(3) 0.009(3)
C14 0.036(3) 0.029(3) 0.041(3) -0.002(3) -0.002(3) 0.007(2)
C15 0.034(3) 0.031(3) 0.039(3) 0.000(3) -0.004(3) -0.002(2)
C16 0.038(3) 0.043(3) 0.031(3) 0.001(3) -0.008(3) -0.006(3)
C17 0.040(3) 0.039(3) 0.035(3) 0.002(3) -0.005(3) -0.004(3)
C18 0.047(4) 0.049(4) 0.047(4) 0.002(3) -0.001(3) -0.002(3)
C19 0.057(4) 0.031(3) 0.047(4) 0.007(3) 0.001(3) -0.002(3)
C20 0.041(3) 0.040(4) 0.047(4) 0.004(3) -0.004(3) 0.003(3)
C21 0.031(3) 0.040(3) 0.044(4) 0.002(3) -0.004(3) -0.003(3)
C22 0.035(3) 0.039(3) 0.038(3) 0.003(3) -0.005(3) -0.007(3)
C23 0.045(4) 0.040(4) 0.042(4) 0.003(3) -0.005(3) -0.010(3)
C24 0.036(3) 0.034(3) 0.056(4) 0.001(3) -0.001(3) -0.006(3)
C25 0.039(3) 0.023(3) 0.061(4) 0.008(3) 0.000(3) -0.003(3)
C26 0.037(3) 0.043(4) 0.042(3) 0.008(3) -0.008(3) -0.004(3)
C27 0.041(3) 0.038(3) 0.040(3) -0.001(3) -0.007(3) -0.013(3)
C28 0.032(3) 0.043(4) 0.043(4) 0.002(3) -0.005(3) -0.002(3)
C29 0.057(4) 0.055(4) 0.060(5) 0.013(4) -0.009(4) -0.022(4)
C30 0.052(4) 0.052(4) 0.044(4) 0.012(3) -0.007(3) -0.018(3)
C31 0.052(4) 0.044(4) 0.041(4) 0.010(3) 0.001(3) -0.012(3)
C32 0.047(4) 0.038(4) 0.042(4) 0.004(3) -0.003(3) -0.013(3)
C33 0.046(4) 0.036(3) 0.045(4) -0.001(3) -0.009(3) -0.001(3)
C34 0.040(4) 0.050(4) 0.049(4) 0.002(3) 0.002(3) -0.003(3)
C35 0.038(4) 0.043(4) 0.075(5) 0.004(4) 0.004(3) -0.003(3)
C36 0.034(4) 0.051(4) 0.065(5) 0.002(3) -0.013(3) -0.004(3)
C37 0.031(3) 0.049(4) 0.050(4) 0.005(3) 0.001(3) 0.000(3)
C38 0.039(3) 0.038(4) 0.045(4) 0.006(3) -0.003(3) 0.000(3)
C39 0.036(3) 0.040(4) 0.045(4) 0.008(3) -0.002(3) -0.006(3)
C40 0.043(4) 0.047(4) 0.037(3) 0.006(3) 0.000(3) 0.005(3)
C41 0.068(5) 0.073(6) 0.057(5) 0.016(4) -0.001(4) -0.015(4)
C42 0.066(5) 0.063(5) 0.074(6) 0.018(4) 0.002(4) -0.015(4)
C43 0.088(7) 0.073(6) 0.106(8) 0.010(6) 0.000(6) 0.004(5)
C44 0.070(6) 0.068(6) 0.086(6) 0.002(5) 0.001(5) 0.013(5)
C45 0.055(5) 0.064(5) 0.078(6) 0.008(5) -0.003(4) -0.004(4)
C46 0.051(4) 0.053(4) 0.042(4) 0.005(3) 0.003(3) 0.001(3)
C47 0.049(4) 0.069(5) 0.049(4) -0.003(4) 0.003(3) 0.009(4)
C48 0.040(4) 0.070(5) 0.031(3) 0.000(3) -0.003(3) 0.005(3)
C49 0.038(3) 0.053(4) 0.036(3) 0.007(3) -0.003(3) 0.010(3)
C50 0.043(4) 0.053(4) 0.031(3) 0.009(3) 0.000(3) -0.003(3)
C51 0.032(3) 0.049(4) 0.045(4) 0.011(3) -0.001(3) 0.008(3)
C52 0.031(3) 0.045(4) 0.053(4) 0.010(3) -0.004(3) 0.005(3)
C53 0.041(4) 0.049(4) 0.055(4) 0.008(3) -0.002(3) 0.005(3)
C54 0.050(4) 0.035(4) 0.070(5) 0.009(3) -0.008(4) -0.004(3)
C55 0.042(4) 0.033(4) 0.079(5) -0.004(3) -0.008(4) 0.009(3)
C56 0.036(3) 0.041(4) 0.057(4) -0.004(3) -0.006(3) 0.011(3)
C57 0.033(3) 0.030(3) 0.050(4) 0.007(3) -0.003(3) -0.001(2)
C58 0.034(3) 0.044(4) 0.047(4) 0.009(3) -0.009(3) 0.000(3)
C59 0.061(4) 0.043(4) 0.043(4) 0.017(3) -0.017(3) -0.016(3)
C60 0.076(5) 0.064(5) 0.047(4) 0.008(4) -0.027(4) -0.016(4)
C61 0.092(6) 0.048(4) 0.073(5) 0.018(4) -0.031(5) -0.024(4)
C62 0.067(6) 0.085(7) 0.086(7) 0.019(5) 0.008(5) 0.031(5)
C63 0.075(6) 0.055(5) 0.088(6) 0.012(4) 0.013(5) 0.016(5)
C64 0.073(6) 0.065(6) 0.098(7) -0.001(5) -0.018(5) -0.012(5)
C65 0.085(6) 0.049(5) 0.119(8) 0.031(5) -0.025(6) 0.008(5)
C66 0.071(6) 0.060(5) 0.076(6) 0.017(4) -0.003(5) 0.012(4)
N1 0.039(3) 0.050(3) 0.038(3) -0.005(2) 0.001(2) 0.007(2)
N2 0.040(3) 0.044(3) 0.034(3) -0.004(2) -0.003(2) 0.004(2)
N3 0.040(3) 0.027(3) 0.041(3) -0.002(2) -0.006(2) 0.003(2)
N4 0.035(3) 0.047(3) 0.039(3) 0.006(2) -0.008(2) -0.007(2)
N5 0.037(3) 0.044(3) 0.036(3) 0.001(2) -0.003(2) -0.003(2)
N6 0.042(3) 0.048(3) 0.035(3) 0.003(2) -0.011(2) 0.007(2)
N7 0.042(3) 0.055(3) 0.038(3) 0.004(3) -0.004(2) -0.013(3)
N8 0.042(3) 0.043(3) 0.040(3) 0.004(2) -0.004(2) 0.002(2)
N9 0.036(3) 0.040(3) 0.040(3) 0.008(2) -0.001(2) -0.002(2)
N10 0.050(4) 0.064(4) 0.068(4) 0.000(3) -0.009(3) -0.007(3)
N11 0.036(3) 0.058(4) 0.044(3) 0.002(3) -0.005(2) -0.002(3)
N12 0.043(3) 0.046(3) 0.037(3) 0.007(2) -0.008(2) 0.000(2)
N13 0.039(3) 0.050(3) 0.046(3) 0.018(3) -0.004(2) -0.001(2)
N14 0.039(3) 0.057(4) 0.032(3) 0.001(3) 0.001(2) -0.009(3)
N15 0.063(6) 0.073(7) 0.039(5) 0.000 0.004(4) 0.000
N16 0.063(4) 0.083(5) 0.059(4) 0.009(4) 0.008(3) 0.009(4)
O1 0.059(3) 0.076(4) 0.054(3) -0.007(3) 0.007(2) -0.031(3)
O2 0.041(3) 0.078(4) 0.042(3) -0.012(2) -0.005(2) 0.000(2)
O3 0.043(3) 0.074(4) 0.085(4) -0.029(3) 0.002(3) -0.009(3)
O4 0.079(5) 0.032(4) 0.067(5) 0.000 0.022(4) 0.000
O5 0.069(3) 0.047(3) 0.091(4) 0.012(3) 0.013(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 N3 2.168(5) . ?
Ag1 N3 2.168(5) 2_655 ?
Ag2 N11 2.266(5) . ?
Ag2 N9 2.289(5) . ?
Ag2 N10 2.467(6) . ?
C1 N1 1.467(8) . ?
C1 C2 1.504(8) . ?
C1 C6 1.528(9) . ?
C2 C3 1.539(9) . ?
C3 C4 1.507(10) . ?
C4 C5 1.533(8) . ?
C5 N6 1.461(8) . ?
C5 C6 1.544(8) . ?
C7 N2 1.318(7) . ?
C7 N1 1.331(7) . ?
C7 C8 1.475(8) . ?
C8 C9 1.388(9) . ?
C8 C13 1.403(8) . ?
C9 C10 1.392(9) . ?
C10 C11 1.396(9) . ?
C11 C12 1.384(8) . ?
C12 C13 1.403(8) . ?
C13 C14 1.501(8) . ?
C14 N3 1.292(7) . ?
C14 N2 1.382(7) . ?
C15 N3 1.498(7) . ?
C15 C16 1.528(8) . ?
C15 C20 1.537(8) . ?
C16 C17 1.518(8) . ?
C17 N4 1.484(8) . ?
C17 C18 1.539(9) . ?
C18 C19 1.537(9) . ?
C19 C20 1.521(9) . ?
C21 N4 1.271(8) . ?
C21 N5 1.403(8) . ?
C21 C22 1.505(8) . ?
C22 C23 1.361(9) . ?
C22 C27 1.394(8) . ?
C23 C24 1.413(9) . ?
C24 C25 1.386(9) . ?
C25 C26 1.394(9) . ?
C26 C27 1.377(8) . ?
C27 C28 1.485(9) . ?
C28 N5 1.328(8) . ?
C28 N6 1.338(8) . ?
C29 C30 1.499(9) . ?
C29 C61 1.536(11) 3 ?
C30 N7 1.451(8) . ?
C30 C31 1.555(9) . ?
C31 C59 1.529(9) 3 ?
C32 N7 1.314(8) . ?
C32 N8 1.335(8) . ?
C32 C33 1.499(9) . ?
C33 C34 1.365(9) . ?
C33 C38 1.414(9) . ?
C34 C35 1.388(9) . ?
C35 C36 1.402(10) . ?
C36 C37 1.379(9) . ?
C37 C38 1.361(8) . ?
C38 C39 1.495(8) . ?
C39 N9 1.301(8) . ?
C39 N8 1.392(8) . ?
C40 N9 1.472(8) . ?
C40 C50 1.520(9) 3 ?
C40 C46 1.538(9) 3 ?
C41 N10 1.343(9) . ?
C41 C42 1.397(11) . ?
C42 C43 1.358(13) . ?
C43 C44 1.392(13) . ?
C44 C45 1.356(12) . ?
C45 N10 1.357(10) . ?
C46 C40 1.538(9) 3 ?
C46 C47 1.551(9) . ?
C47 C48 1.525(10) . ?
C48 C49 1.516(9) . ?
C49 N11 1.473(8) . ?
C49 C50 1.531(8) . ?
C50 C40 1.520(9) 3 ?
C51 N11 1.310(8) . ?
C51 N12 1.392(8) . ?
C51 C52 1.482(9) . ?
C52 C57 1.383(9) . ?
C52 C53 1.432(9) . ?
C53 C54 1.393(10) . ?
C54 C55 1.390(10) . ?
C55 C56 1.400(9) . ?
C56 C57 1.390(9) . ?
C57 C58 1.478(8) . ?
C58 N12 1.322(8) . ?
C58 N13 1.333(8) . ?
C59 N13 1.474(8) . ?
C59 C60 1.525(9) . ?
C59 C31 1.529(9) 3 ?
C60 C61 1.527(10) . ?
C61 C29 1.536(11) 3 ?
C62 N16 1.344(11) . ?
C62 C63 1.348(13) . ?
C63 C64 1.372(12) . ?
C64 C65 1.384(12) . ?
C65 C66 1.357(12) . ?
C66 N16 1.353(10) . ?
N14 O3 1.230(7) . ?
N14 O1 1.247(7) . ?
N14 O2 1.254(7) . ?
N15 O5 1.235(7) . ?
N15 O5 1.235(6) 2_556 ?
N15 O4 1.299(11) . ?

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
N3 Ag1 N3 165.5(2) . 2_655 ?
N11 Ag2 N9 135.12(18) . . ?
N11 Ag2 N10 130.0(2) . . ?
N9 Ag2 N10 87.02(19) . . ?
N1 C1 C2 111.2(5) . . ?
N1 C1 C6 109.5(5) . . ?
C2 C1 C6 110.7(5) . . ?
C1 C2 C3 110.4(6) . . ?
C4 C3 C2 112.0(6) . . ?
C3 C4 C5 110.2(6) . . ?
N6 C5 C4 112.1(5) . . ?
N6 C5 C6 110.9(5) . . ?
C4 C5 C6 109.6(5) . . ?
C1 C6 C5 109.3(5) . . ?
N2 C7 N1 123.2(6) . . ?
N2 C7 C8 113.0(5) . . ?
N1 C7 C8 123.8(6) . . ?
C9 C8 C13 122.3(6) . . ?
C9 C8 C7 133.4(6) . . ?
C13 C8 C7 104.2(5) . . ?
C8 C9 C10 117.2(6) . . ?
C9 C10 C11 121.3(6) . . ?
C12 C11 C10 121.4(6) . . ?
C11 C12 C13 118.2(6) . . ?
C12 C13 C8 119.6(6) . . ?
C12 C13 C14 134.2(5) . . ?
C8 C13 C14 106.1(5) . . ?
N3 C14 N2 125.0(6) . . ?
N3 C14 C13 126.4(5) . . ?
N2 C14 C13 108.6(5) . . ?
N3 C15 C16 109.8(4) . . ?
N3 C15 C20 110.1(5) . . ?
C16 C15 C20 110.3(5) . . ?
C17 C16 C15 109.4(5) . . ?
N4 C17 C16 112.2(5) . . ?
N4 C17 C18 110.1(5) . . ?
C16 C17 C18 110.4(5) . . ?
C19 C18 C17 110.0(5) . . ?
C20 C19 C18 111.1(5) . . ?
C19 C20 C15 110.2(5) . . ?
N4 C21 N5 126.2(6) . . ?
N4 C21 C22 124.7(6) . . ?
N5 C21 C22 109.0(5) . . ?
C23 C22 C27 121.6(6) . . ?
C23 C22 C21 132.1(6) . . ?
C27 C22 C21 106.3(5) . . ?
C22 C23 C24 118.8(6) . . ?
C25 C24 C23 119.3(6) . . ?
C24 C25 C26 121.5(6) . . ?
C27 C26 C25 118.4(6) . . ?
C26 C27 C22 120.4(6) . . ?
C26 C27 C28 134.9(6) . . ?
C22 C27 C28 104.6(5) . . ?
N5 C28 N6 122.3(6) . . ?
N5 C28 C27 113.5(5) . . ?
N6 C28 C27 124.2(5) . . ?
C30 C29 C61 108.9(6) . 3 ?
N7 C30 C29 112.0(6) . . ?
N7 C30 C31 108.5(5) . . ?
C29 C30 C31 111.1(6) . . ?
C59 C31 C30 110.2(5) 3 . ?
N7 C32 N8 123.1(6) . . ?
N7 C32 C33 124.7(6) . . ?
N8 C32 C33 112.2(5) . . ?
C34 C33 C38 122.4(6) . . ?
C34 C33 C32 133.2(6) . . ?
C38 C33 C32 104.4(6) . . ?
C33 C34 C35 117.7(7) . . ?
C34 C35 C36 120.3(6) . . ?
C37 C36 C35 120.9(6) . . ?
C38 C37 C36 119.4(6) . . ?
C37 C38 C33 119.3(6) . . ?
C37 C38 C39 134.6(6) . . ?
C33 C38 C39 106.0(5) . . ?
N9 C39 N8 124.5(5) . . ?
N9 C39 C38 125.9(6) . . ?
N8 C39 C38 109.6(5) . . ?
N9 C40 C50 111.8(5) . 3 ?
N9 C40 C46 112.3(5) . 3 ?
C50 C40 C46 111.4(5) 3 3 ?
N10 C41 C42 123.9(8) . . ?
C43 C42 C41 117.1(8) . . ?
C42 C43 C44 120.5(9) . . ?
C45 C44 C43 118.5(9) . . ?
C44 C45 N10 123.3(8) . . ?
C40 C46 C47 110.2(6) 3 . ?
C48 C47 C46 111.9(6) . . ?
C49 C48 C47 110.8(6) . . ?
N11 C49 C48 110.4(5) . . ?
N11 C49 C50 111.1(5) . . ?
C48 C49 C50 110.6(5) . . ?
C40 C50 C49 112.4(5) 3 . ?
N11 C51 N12 124.2(6) . . ?
N11 C51 C52 126.5(6) . . ?
N12 C51 C52 109.2(5) . . ?
C57 C52 C53 120.2(6) . . ?
C57 C52 C51 106.4(5) . . ?
C53 C52 C51 133.1(6) . . ?
C54 C53 C52 116.4(7) . . ?
C55 C54 C53 122.5(6) . . ?
C54 C55 C56 121.0(7) . . ?
C57 C56 C55 117.1(6) . . ?
C52 C57 C56 122.8(6) . . ?
C52 C57 C58 104.8(5) . . ?
C56 C57 C58 132.0(6) . . ?
N12 C58 N13 124.2(6) . . ?
N12 C58 C57 112.6(6) . . ?
N13 C58 C57 123.2(6) . . ?
N13 C59 C60 111.5(5) . . ?
N13 C59 C31 110.3(5) . 3 ?
C60 C59 C31 109.7(6) . 3 ?
C59 C60 C61 109.2(6) . . ?
C60 C61 C29 111.1(6) . 3 ?
N16 C62 C63 126.1(8) . . ?
C62 C63 C64 116.2(8) . . ?
C63 C64 C65 120.3(9) . . ?
C66 C65 C64 119.2(8) . . ?
N16 C66 C65 122.0(8) . . ?
C7 N1 C1 122.2(5) . . ?
C7 N2 C14 107.9(5) . . ?
C14 N3 C15 115.5(5) . . ?
C14 N3 Ag1 127.1(4) . . ?
C15 N3 Ag1 117.3(4) . . ?
C21 N4 C17 115.7(5) . . ?
C28 N5 C21 106.6(5) . . ?
C28 N6 C5 121.3(5) . . ?
C32 N7 C30 122.6(6) . . ?
C32 N8 C39 107.6(5) . . ?
C39 N9 C40 116.4(5) . . ?
C39 N9 Ag2 131.3(4) . . ?
C40 N9 Ag2 112.3(4) . . ?
C41 N10 C45 116.5(7) . . ?
C41 N10 Ag2 122.6(6) . . ?
C45 N10 Ag2 120.8(5) . . ?
C51 N11 C49 115.7(5) . . ?
C51 N11 Ag2 126.5(5) . . ?
C49 N11 Ag2 116.9(4) . . ?
C58 N12 C51 106.9(5) . . ?
C58 N13 C59 119.5(6) . . ?
O3 N14 O1 119.4(6) . . ?
O3 N14 O2 119.3(6) . . ?
O1 N14 O2 121.3(5) . . ?
O5 N15 O5 122.7(10) . 2_556 ?
O5 N15 O4 118.7(5) . . ?
O5 N15 O4 118.7(5) 2_556 . ?
C62 N16 C66 116.2(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.080
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.118

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.959 0.403 0.750 766 241 ' '
2 0.445 0.596 0.250 766 241 ' '
3 0.896 0.500 0.030 7 0 ' '
4 0.604 0.500 0.470 7 0 ' '
5 0.396 0.500 0.530 7 0 ' '
6 0.104 0.500 0.970 7 0 ' '
_platon_squeeze_details          
;
;