# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Katharina M. Fromm'
_publ_contact_author_email       Katharina.Fromm@unifr.ch
loop_
_publ_author_name
K.Fromm
'Jing Chen'
A.Neels

# Attachment '- complex 13.cif'

data_c:\13
_database_code_depnum_ccdc_archive 'CCDC 757813'
#TrackingRef '- complex 13.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H64 Ag3 N9 O23'
_chemical_formula_weight         1891.05

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6132(19)
_cell_length_b                   12.664(3)
_cell_length_c                   16.763(3)
_cell_angle_alpha                74.32(3)
_cell_angle_beta                 87.31(3)
_cell_angle_gamma                73.91(3)
_cell_volume                     1887.0(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    50433
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      25.07

_exptl_crystal_description       flake
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Stoe IPDS'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47427
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         24.60
_reflns_number_total             6307
_reflns_number_gt                5516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Stoe
_computing_cell_refinement       Xred
_computing_data_reduction        Xred
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word

_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^)+(0.0524P)^2^+5.2014P] 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         6307
_refine_ls_number_parameters     565
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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 1.42469(5) 0.19043(3) 0.53259(2) 0.04452(15) Uani 1 1 d . . .
Ag2 Ag 0.5000 0.5000 0.5000 0.0549(2) Uani 1 2 d S . .
O1 O 1.1568(3) 0.0029(3) 0.22935(19) 0.0357(7) Uani 1 1 d . . .
O2 O 1.3879(4) -0.0330(3) 0.1885(2) 0.0451(8) Uani 1 1 d . . .
O3 O 0.7915(4) 0.3279(3) -0.17310(19) 0.0361(7) Uani 1 1 d . . .
O4 O 0.5718(4) 0.4431(3) -0.1606(2) 0.0477(9) Uani 1 1 d . . .
O5 O 0.0438(3) 0.3941(3) 0.22839(19) 0.0372(7) Uani 1 1 d . . .
O6 O -0.1201(5) 0.5227(6) 0.2740(4) 0.121(3) Uani 1 1 d . . .
O7 O 1.2246(5) 0.0894(5) 0.6244(3) 0.100(2) Uani 1 1 d . . .
O8 O 1.0105(7) 0.1770(8) 0.6430(6) 0.169(4) Uani 1 1 d . . .
O9 O 1.1517(5) 0.2686(5) 0.5663(4) 0.0805(14) Uani 1 1 d . . .
O10 O 0.7090(9) 0.2280(9) 0.4315(5) 0.067(2) Uani 0.50 1 d P . .
O11 O 0.7037(8) 0.3922(9) 0.4100(5) 0.067(3) Uani 0.50 1 d PD . .
O12 O 0.9023(10) 0.2750(10) 0.4049(10) 0.118(5) Uani 0.50 1 d P . .
O13A O 0.9354(11) 0.0166(8) 0.4380(7) 0.069(3) Uani 0.50 1 d P . .
O13B O 0.8574(18) 0.1000(14) 0.4389(9) 0.126(5) Uani 0.50 1 d P . .
N1 N 1.3823(4) 0.1301(3) 0.4304(2) 0.0360(9) Uani 1 1 d . . .
N2 N 0.5071(4) 0.2563(3) -0.3793(2) 0.0349(9) Uani 1 1 d . . .
N3 N 0.3317(5) 0.4714(3) 0.4327(2) 0.0407(10) Uani 1 1 d . . .
N4 N 1.1271(6) 0.1799(7) 0.6143(4) 0.0746(18) Uani 1 1 d . . .
N5 N 0.7697(11) 0.2942(8) 0.4156(5) 0.053(3) Uani 0.50 1 d PD . .
C1 C 1.2456(6) 0.1332(5) 0.4132(3) 0.0437(12) Uani 1 1 d . . .
H1 H 1.1698 0.1632 0.4462 0.052 Uiso 1 1 calc R . .
C2 C 1.2123(6) 0.0944(5) 0.3492(3) 0.0440(12) Uani 1 1 d . . .
H2 H 1.1148 0.0980 0.3381 0.053 Uiso 1 1 calc R . .
C3 C 1.3218(5) 0.0501(4) 0.3014(3) 0.0310(10) Uani 1 1 d . . .
C4 C 1.4617(5) 0.0480(4) 0.3182(3) 0.0368(10) Uani 1 1 d . . .
H4 H 1.5391 0.0193 0.2856 0.044 Uiso 1 1 calc R . .
C5 C 1.4870(5) 0.0885(4) 0.3832(3) 0.0373(11) Uani 1 1 d . . .
H5 H 1.5835 0.0865 0.3948 0.045 Uiso 1 1 calc R . .
C6 C 1.2964(5) 0.0022(4) 0.2325(3) 0.0330(10) Uani 1 1 d . . .
C7 C 1.1119(6) -0.0383(4) 0.1638(3) 0.0376(11) Uani 1 1 d . . .
H7A H 1.0404 -0.0816 0.1852 0.045 Uiso 1 1 calc R . .
H7B H 1.1967 -0.0899 0.1451 0.045 Uiso 1 1 calc R . .
C8 C 1.0453(5) 0.0625(4) 0.0922(3) 0.0317(10) Uani 1 1 d . . .
C9 C 0.9120(5) 0.1377(4) 0.1033(3) 0.0332(10) Uani 1 1 d . . .
C10 C 0.8402(5) 0.1206(4) 0.1809(3) 0.0390(11) Uani 1 1 d . . .
H10 H 0.8813 0.0555 0.2252 0.047 Uiso 1 1 calc R . .
C11 C 0.7148(6) 0.1959(5) 0.1920(3) 0.0471(13) Uani 1 1 d . . .
H11 H 0.6707 0.1844 0.2444 0.057 Uiso 1 1 calc R . .
C12 C 0.6486(6) 0.2917(5) 0.1262(3) 0.0471(13) Uani 1 1 d . . .
H12 H 0.5600 0.3433 0.1346 0.056 Uiso 1 1 calc R . .
C13 C 0.7107(5) 0.3103(4) 0.0515(3) 0.0387(11) Uani 1 1 d . . .
H13 H 0.6637 0.3740 0.0078 0.046 Uiso 1 1 calc R . .
C14 C 0.8462(5) 0.2358(4) 0.0368(3) 0.0320(10) Uani 1 1 d . . .
C15 C 0.9157(5) 0.2551(4) -0.0392(3) 0.0310(10) Uani 1 1 d . . .
C16 C 1.0502(5) 0.1787(4) -0.0508(3) 0.0324(10) Uani 1 1 d . . .
C17 C 1.1225(6) 0.1950(4) -0.1283(3) 0.0393(11) Uani 1 1 d . . .
H17 H 1.0781 0.2570 -0.1738 0.047 Uiso 1 1 calc R . .
C18 C 1.2528(6) 0.1238(5) -0.1378(3) 0.0445(12) Uani 1 1 d . . .
H18 H 1.2983 0.1358 -0.1897 0.053 Uiso 1 1 calc R . .
C19 C 1.3204(6) 0.0320(5) -0.0708(3) 0.0465(12) Uani 1 1 d . . .
H19 H 1.4133 -0.0158 -0.0772 0.056 Uiso 1 1 calc R . .
C20 C 1.2550(5) 0.0110(4) 0.0027(3) 0.0409(11) Uani 1 1 d . . .
H20 H 1.3020 -0.0526 0.0465 0.049 Uiso 1 1 calc R . .
C21 C 1.1159(5) 0.0826(4) 0.0161(3) 0.0332(10) Uani 1 1 d . . .
C22 C 0.8554(6) 0.3596(4) -0.1081(3) 0.0380(11) Uani 1 1 d . . .
H22A H 0.7806 0.4157 -0.0869 0.046 Uiso 1 1 calc R . .
H22B H 0.9335 0.3950 -0.1314 0.046 Uiso 1 1 calc R . .
C23 C 0.6508(5) 0.3754(4) -0.1919(3) 0.0317(10) Uani 1 1 d . . .
C24 C 0.6039(5) 0.3325(4) -0.2581(3) 0.0302(9) Uani 1 1 d . . .
C25 C 0.7010(5) 0.2751(4) -0.3055(3) 0.0310(9) Uani 1 1 d . . .
H25 H 0.8022 0.2605 -0.2967 0.037 Uiso 1 1 calc R . .
C26 C 0.6493(5) 0.2390(4) -0.3659(3) 0.0329(10) Uani 1 1 d . . .
H26 H 0.7166 0.2006 -0.3991 0.039 Uiso 1 1 calc R . .
C27 C 0.4134(5) 0.3131(4) -0.3336(3) 0.0402(11) Uani 1 1 d . . .
H27 H 0.3126 0.3265 -0.3433 0.048 Uiso 1 1 calc R . .
C28 C 0.4569(5) 0.3528(4) -0.2732(3) 0.0374(11) Uani 1 1 d . . .
H28 H 0.3875 0.3936 -0.2423 0.045 Uiso 1 1 calc R . .
C29 C 0.1915(6) 0.5213(4) 0.4421(3) 0.0427(12) Uani 1 1 d . . .
H29 H 0.1665 0.5600 0.4842 0.051 Uiso 1 1 calc R . .
C30 C 0.0816(6) 0.5183(4) 0.3927(3) 0.0401(11) Uani 1 1 d . . .
H30 H -0.0164 0.5559 0.4001 0.048 Uiso 1 1 calc R . .
C31 C 0.2617(5) 0.4068(4) 0.3235(3) 0.0369(10) Uani 1 1 d . . .
H31 H 0.2891 0.3657 0.2829 0.044 Uiso 1 1 calc R . .
C32 C 0.3655(5) 0.4148(4) 0.3745(3) 0.0381(11) Uani 1 1 d . . .
H32 H 0.4644 0.3786 0.3679 0.046 Uiso 1 1 calc R . .
C33 C 0.1169(5) 0.4599(4) 0.3325(3) 0.0330(10) Uani 1 1 d . . .
C34 C -0.0014(5) 0.4613(4) 0.2772(3) 0.0411(11) Uani 1 1 d . . .
C35 C -0.0627(5) 0.3881(4) 0.1701(3) 0.0361(10) Uani 1 1 d . . .
H35A H -0.1619 0.4254 0.1845 0.043 Uiso 1 1 calc R . .
H35B H -0.0563 0.3073 0.1745 0.043 Uiso 1 1 calc R . .
C36 C -0.0326(5) 0.4469(4) 0.0828(3) 0.0320(10) Uani 1 1 d . . .
C37 C 0.0989(5) 0.4007(4) 0.0479(3) 0.0315(10) Uani 1 1 d . . .
C42 C -0.1327(5) 0.5464(4) 0.0353(3) 0.0323(10) Uani 1 1 d . . .
C38 C 0.2022(5) 0.2992(4) 0.0938(3) 0.0365(10) Uani 1 1 d . . .
H38 H 0.1813 0.2627 0.1486 0.044 Uiso 1 1 calc R . .
C39 C -0.3293(6) 0.7459(4) -0.0606(3) 0.0431(12) Uani 1 1 d . . .
H39 H -0.3956 0.8135 -0.0921 0.052 Uiso 1 1 calc R . .
C40 C -0.3627(6) 0.6931(4) 0.0198(3) 0.0444(12) Uani 1 1 d . . .
H40 H -0.4521 0.7249 0.0423 0.053 Uiso 1 1 calc R . .
C41 C -0.2687(5) 0.5968(4) 0.0661(3) 0.0398(11) Uani 1 1 d . . .
H41 H -0.2943 0.5622 0.1204 0.048 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 0.0553(3) 0.0421(2) 0.0395(2) -0.01809(17) -0.01566(17) -0.00888(18)
Ag2 0.0636(4) 0.0583(4) 0.0448(3) 0.0038(3) -0.0257(3) -0.0326(3)
O1 0.0423(19) 0.0369(17) 0.0324(16) -0.0112(14) -0.0102(14) -0.0143(14)
O2 0.047(2) 0.058(2) 0.0382(19) -0.0213(17) 0.0018(16) -0.0198(17)
O3 0.0424(19) 0.0324(16) 0.0351(17) -0.0118(14) -0.0130(14) -0.0077(14)
O4 0.042(2) 0.058(2) 0.052(2) -0.0332(19) -0.0028(16) -0.0094(17)
O5 0.0354(17) 0.0453(19) 0.0349(17) -0.0163(15) -0.0058(14) -0.0111(15)
O6 0.039(3) 0.195(6) 0.160(6) -0.147(5) -0.029(3) 0.017(3)
O7 0.056(3) 0.110(4) 0.089(4) 0.020(3) 0.008(3) 0.003(3)
O8 0.072(4) 0.209(9) 0.179(8) -0.023(7) 0.069(5) 0.000(5)
O9 0.064(3) 0.087(4) 0.096(4) -0.046(3) 0.003(3) -0.009(3)
O10 0.048(5) 0.105(7) 0.060(5) -0.033(5) 0.009(4) -0.028(5)
O11 0.027(4) 0.133(9) 0.047(5) -0.048(5) -0.010(3) -0.008(5)
O12 0.036(5) 0.085(8) 0.203(14) -0.004(8) 0.019(7) -0.007(5)
O13A 0.070(6) 0.045(5) 0.097(7) -0.017(5) 0.011(5) -0.025(5)
O13B 0.143(13) 0.123(12) 0.124(11) 0.001(10) -0.040(10) -0.083(11)
N1 0.043(2) 0.037(2) 0.032(2) -0.0095(17) -0.0047(17) -0.0158(18)
N2 0.039(2) 0.033(2) 0.032(2) -0.0083(16) -0.0083(17) -0.0080(17)
N3 0.047(3) 0.042(2) 0.032(2) 0.0013(18) -0.0127(18) -0.018(2)
N4 0.039(3) 0.119(6) 0.054(3) -0.028(3) 0.007(2) 0.000(3)
N5 0.076(7) 0.080(7) 0.022(4) 0.000(4) -0.020(4) -0.059(7)
C1 0.041(3) 0.061(3) 0.039(3) -0.024(2) 0.005(2) -0.019(2)
C2 0.037(3) 0.061(3) 0.043(3) -0.021(2) -0.003(2) -0.021(2)
C3 0.036(2) 0.031(2) 0.027(2) -0.0045(18) -0.0071(18) -0.0130(19)
C4 0.036(3) 0.040(3) 0.036(3) -0.011(2) -0.002(2) -0.011(2)
C5 0.036(3) 0.041(3) 0.039(3) -0.010(2) -0.003(2) -0.016(2)
C6 0.043(3) 0.030(2) 0.027(2) -0.0033(19) -0.005(2) -0.014(2)
C7 0.049(3) 0.034(2) 0.034(2) -0.010(2) -0.014(2) -0.015(2)
C8 0.039(3) 0.029(2) 0.032(2) -0.0100(19) -0.0117(19) -0.0144(19)
C9 0.041(3) 0.035(2) 0.033(2) -0.0123(19) -0.0054(19) -0.021(2)
C10 0.044(3) 0.043(3) 0.037(3) -0.010(2) -0.004(2) -0.025(2)
C11 0.047(3) 0.062(3) 0.046(3) -0.022(3) 0.007(2) -0.030(3)
C12 0.038(3) 0.054(3) 0.059(3) -0.025(3) 0.001(2) -0.017(2)
C13 0.037(3) 0.039(3) 0.045(3) -0.014(2) -0.006(2) -0.015(2)
C14 0.034(2) 0.032(2) 0.037(2) -0.0117(19) -0.0099(19) -0.0163(19)
C15 0.037(2) 0.033(2) 0.029(2) -0.0087(19) -0.0079(19) -0.018(2)
C16 0.038(3) 0.035(2) 0.032(2) -0.0121(19) -0.0059(19) -0.019(2)
C17 0.050(3) 0.040(3) 0.034(2) -0.010(2) -0.004(2) -0.023(2)
C18 0.048(3) 0.054(3) 0.044(3) -0.024(2) 0.006(2) -0.024(3)
C19 0.042(3) 0.051(3) 0.053(3) -0.027(3) -0.002(2) -0.009(2)
C20 0.043(3) 0.041(3) 0.042(3) -0.019(2) -0.008(2) -0.009(2)
C21 0.037(2) 0.034(2) 0.035(2) -0.014(2) -0.008(2) -0.015(2)
C22 0.049(3) 0.033(2) 0.037(3) -0.011(2) -0.013(2) -0.017(2)
C23 0.040(3) 0.030(2) 0.029(2) -0.0082(19) -0.0011(19) -0.014(2)
C24 0.037(2) 0.026(2) 0.027(2) -0.0064(18) -0.0042(18) -0.0074(18)
C25 0.032(2) 0.030(2) 0.030(2) -0.0047(18) -0.0028(18) -0.0083(18)
C26 0.040(3) 0.029(2) 0.028(2) -0.0085(18) -0.0031(19) -0.0055(19)
C27 0.035(3) 0.048(3) 0.040(3) -0.016(2) -0.007(2) -0.009(2)
C28 0.034(2) 0.042(3) 0.037(3) -0.016(2) -0.002(2) -0.006(2)
C29 0.053(3) 0.050(3) 0.030(2) -0.011(2) -0.006(2) -0.020(2)
C30 0.041(3) 0.044(3) 0.038(3) -0.012(2) 0.000(2) -0.015(2)
C31 0.040(3) 0.033(2) 0.038(3) -0.008(2) -0.006(2) -0.010(2)
C32 0.031(2) 0.034(2) 0.046(3) -0.003(2) -0.010(2) -0.009(2)
C33 0.037(3) 0.035(2) 0.028(2) -0.0057(19) -0.0041(19) -0.013(2)
C34 0.034(3) 0.047(3) 0.046(3) -0.021(2) -0.003(2) -0.009(2)
C35 0.038(3) 0.042(3) 0.034(2) -0.013(2) -0.004(2) -0.018(2)
C36 0.035(2) 0.036(2) 0.034(2) -0.015(2) -0.0035(19) -0.018(2)
C37 0.036(2) 0.033(2) 0.033(2) -0.0128(19) -0.0057(19) -0.0168(19)
C42 0.033(2) 0.034(2) 0.038(2) -0.017(2) -0.0056(19) -0.0142(19)
C38 0.042(3) 0.035(2) 0.037(2) -0.012(2) -0.006(2) -0.014(2)
C39 0.043(3) 0.037(3) 0.053(3) -0.016(2) -0.009(2) -0.011(2)
C40 0.036(3) 0.047(3) 0.055(3) -0.023(3) 0.001(2) -0.010(2)
C41 0.040(3) 0.048(3) 0.039(3) -0.019(2) 0.002(2) -0.017(2)

_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 2.152(4) . ?
Ag1 N2 2.156(4) 1_656 ?
Ag2 N3 2.176(4) . ?
Ag2 N3 2.176(4) 2_666 ?
O1 C6 1.343(6) . ?
O1 C7 1.465(5) . ?
O2 C6 1.191(6) . ?
O3 C23 1.333(6) . ?
O3 C22 1.470(5) . ?
O4 C23 1.196(6) . ?
O5 C34 1.312(6) . ?
O5 C35 1.479(5) . ?
O6 C34 1.183(7) . ?
O7 N4 1.240(8) . ?
O8 N4 1.204(8) . ?
O9 N4 1.267(8) . ?
O10 N5 1.119(11) . ?
O11 N5 1.2081(11) . ?
O12 N5 1.243(14) . ?
O13A O13B 1.116(18) . ?
N1 C5 1.332(6) . ?
N1 C1 1.346(6) . ?
N2 C27 1.338(6) . ?
N2 C26 1.343(6) . ?
N2 Ag1 2.156(4) 1_454 ?
N3 C32 1.339(7) . ?
N3 C29 1.343(7) . ?
C1 C2 1.379(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(6) . ?
C3 C6 1.500(6) . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.507(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C21 1.411(7) . ?
C8 C9 1.408(7) . ?
C9 C14 1.438(6) . ?
C9 C10 1.436(7) . ?
C10 C11 1.355(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.352(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.436(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(7) . ?
C15 C16 1.425(7) . ?
C15 C22 1.495(6) . ?
C16 C21 1.428(6) . ?
C16 C17 1.435(7) . ?
C17 C18 1.357(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.351(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.439(7) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.496(6) . ?
C24 C25 1.377(6) . ?
C24 C28 1.387(6) . ?
C25 C26 1.380(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.373(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.387(7) . ?
C29 H29 0.9500 . ?
C30 C33 1.382(7) . ?
C30 H30 0.9500 . ?
C31 C33 1.389(7) . ?
C31 C32 1.385(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.495(6) . ?
C35 C36 1.507(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.410(7) . ?
C36 C42 1.416(7) . ?
C37 C38 1.435(7) . ?
C37 C42 1.441(7) 2_565 ?
C42 C41 1.427(7) . ?
C42 C37 1.441(7) 2_565 ?
C38 C39 1.360(7) 2_565 ?
C38 H38 0.9500 . ?
C39 C38 1.360(7) 2_565 ?
C39 C40 1.400(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.360(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
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
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C1 H1 O12 0.9500(0) 2.5900(0) 3.280(13) 129.697(44) . yes
C2 H2 O13A 0.9500(0) 2.5700(0) 3.250(12) 128.274(38) . yes
C5 H5 O7 0.9500(0) 2.5500(0) 3.072(8) 114.636(45) 2_856 yes
C7 H7B O2 0.9900(0) 2.3600(0) 2.726(7) 101.0(0) . yes
C10 H10 O1 0.9500(0) 2.5500(0) 3.034(6) 112.0(0) . yes
C22 H22A O4 0.9900(0) 2.300(0) 2.729(7) 105.0(0) . yes
C25 H25 O8 0.9500(0) 2.3200(0) 3.071(10) 135.443(43) 1_554 yes
C27 H27 O9 0.9500(0) 2.5800(0) 3.340(8) 136.717(37) 1_454 yes
C28 H28 O6 0.9500(0) 2.5200(0) 3.183(8) 127.358(44) 2_565 yes
C29 H29 O11 0.9500(0) 2.5013(6) 3.2606(7) 136.942(31) 2_666 yes
C30 H30 O9 0.9500(0) 2.4400(0) 3.208(8) 137.887(49) 2_666 yes
C32 H32 O11 0.9500(0) 2.5002(6) 3.2476(7) 135.584(42) . yes
C35 H35A O6 0.9900(0) 2.2900(0) 2.690(9) 103.0(0) . yes
C38 H38 O5 0.9500(0) 2.4700(0) 2.997(6) 115.0(0) . yes

#[1_454]=-1+x, y, -1+z
#[2_565]= Cx. 1-y, -z
#[1_554]=x, y, -1+z
#[2_856]=3-x, -y, 1-z
#[2_666]=1-x, 1-y, 1-z . ?

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 N2 167.90(15) . 1_656 ?
N3 Ag2 N3 180.000(1) . 2_666 ?
C6 O1 C7 117.3(4) . . ?
C23 O3 C22 117.9(4) . . ?
C34 O5 C35 118.0(4) . . ?
C5 N1 C1 118.1(4) . . ?
C5 N1 Ag1 122.4(3) . . ?
C1 N1 Ag1 119.5(3) . . ?
C27 N2 C26 118.3(4) . . ?
C27 N2 Ag1 118.9(3) . 1_454 ?
C26 N2 Ag1 122.8(3) . 1_454 ?
C32 N3 C29 118.3(4) . . ?
C32 N3 Ag2 120.9(3) . . ?
C29 N3 Ag2 120.4(3) . . ?
O8 N4 O7 118.8(8) . . ?
O8 N4 O9 123.6(7) . . ?
O7 N4 O9 117.2(6) . . ?
O10 N5 O11 118.4(12) . . ?
O10 N5 O12 125.2(11) . . ?
O11 N5 O12 116.4(10) . . ?
N1 C1 C2 122.0(5) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 C6 118.1(4) . . ?
C2 C3 C6 123.0(4) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
O2 C6 O1 125.5(4) . . ?
O2 C6 C3 124.5(4) . . ?
O1 C6 C3 110.0(4) . . ?
O1 C7 C8 108.9(3) . . ?
O1 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O1 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C21 C8 C9 120.5(4) . . ?
C21 C8 C7 121.0(4) . . ?
C9 C8 C7 118.5(4) . . ?
C8 C9 C14 120.1(4) . . ?
C8 C9 C10 121.5(4) . . ?
C14 C9 C10 118.4(4) . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C9 119.4(4) . . ?
C15 C14 C13 122.8(4) . . ?
C9 C14 C13 117.9(4) . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 C22 121.0(4) . . ?
C16 C15 C22 118.2(4) . . ?
C15 C16 C21 119.5(4) . . ?
C15 C16 C17 122.0(4) . . ?
C21 C16 C17 118.5(4) . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.6(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C8 C21 C16 119.8(4) . . ?
C8 C21 C20 122.7(4) . . ?
C16 C21 C20 117.5(4) . . ?
O3 C22 C15 109.2(3) . . ?
O3 C22 H22A 109.8 . . ?
C15 C22 H22A 109.8 . . ?
O3 C22 H22B 109.8 . . ?
C15 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
O4 C23 O3 125.2(4) . . ?
O4 C23 C24 124.1(4) . . ?
O3 C23 C24 110.7(4) . . ?
C25 C24 C28 118.7(4) . . ?
C25 C24 C23 122.6(4) . . ?
C28 C24 C23 118.7(4) . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
N2 C26 C25 122.2(4) . . ?
N2 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
N2 C27 C28 122.7(4) . . ?
N2 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C24 118.9(4) . . ?
C27 C28 H28 120.5 . . ?
C24 C28 H28 120.5 . . ?
N3 C29 C30 122.5(5) . . ?
N3 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C33 119.0(5) . . ?
C29 C30 H30 120.5 . . ?
C33 C30 H30 120.5 . . ?
C33 C31 C32 119.0(5) . . ?
C33 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
N3 C32 C31 122.5(5) . . ?
N3 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C31 C33 C30 118.6(4) . . ?
C31 C33 C34 122.6(4) . . ?
C30 C33 C34 118.7(4) . . ?
O6 C34 O5 124.0(5) . . ?
O6 C34 C33 123.2(5) . . ?
O5 C34 C33 112.6(4) . . ?
O5 C35 C36 109.6(4) . . ?
O5 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
O5 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C37 C36 C42 119.5(4) . . ?
C37 C36 C35 118.7(4) . . ?
C42 C36 C35 121.8(4) . . ?
C36 C37 C38 121.2(4) . . ?
C36 C37 C42 120.8(4) . 2_565 ?
C38 C37 C42 118.0(4) . 2_565 ?
C36 C42 C41 122.6(4) . . ?
C36 C42 C37 119.6(4) . 2_565 ?
C41 C42 C37 117.8(4) . 2_565 ?
C39 C38 C37 121.6(5) 2_565 . ?
C39 C38 H38 119.2 2_565 . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 120.2(5) 2_565 . ?
C38 C39 H39 119.9 2_565 . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 120.8(5) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 121.7(5) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.60
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.661
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.091

# Attachment '- complex 23.cif'

data_c:\23
_database_code_depnum_ccdc_archive 'CCDC 757814'
#TrackingRef '- complex 23.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Ag N3 O7'
_chemical_formula_weight         618.34

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p2(1)/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                   14.988(3)
_cell_length_b                   12.305(3)
_cell_length_c                   13.071(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.45(3)
_cell_angle_gamma                90.00
_cell_volume                     2408.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    106439
_cell_measurement_theta_min      1.36
_cell_measurement_theta_max      26.09

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Stoe IPDS'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            81220
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         25.62
_reflns_number_total             4524
_reflns_number_gt                4318
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Stoe
_computing_cell_refinement       Xred
_computing_data_reduction        Xred
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word

_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^+2.2699P] 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         4524
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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 0.519780(12) 0.384067(14) -0.444845(13) 0.02823(7) Uani 1 1 d . . .
O1 O 0.40353(11) 0.35349(17) 0.07611(12) 0.0362(4) Uani 1 1 d . . .
O2 O 0.26682(10) 0.37587(12) 0.00239(11) 0.0221(3) Uani 1 1 d . . .
O3 O -0.33300(10) 0.36406(14) 0.04541(12) 0.0289(4) Uani 1 1 d . . .
O4 O -0.20276(10) 0.34970(14) 0.13611(11) 0.0256(3) Uani 1 1 d . . .
O5 O 0.31882(13) 0.54336(16) -0.64160(15) 0.0447(5) Uani 1 1 d . . .
O6 O 0.35400(13) 0.42099(19) -0.52731(14) 0.0458(5) Uani 1 1 d . . .
O7 O 0.29251(17) 0.37420(17) -0.67182(15) 0.0534(6) Uani 1 1 d . . .
N1 N 0.46273(12) 0.39656(14) -0.29554(14) 0.0217(4) Uani 1 1 d . . .
N2 N -0.41885(12) 0.35338(15) 0.41128(14) 0.0240(4) Uani 1 1 d . . .
N3 N 0.32150(12) 0.44595(18) -0.61439(14) 0.0301(4) Uani 1 1 d . . .
C1 C 0.37457(15) 0.37958(17) -0.28579(17) 0.0232(4) Uani 1 1 d . . .
H1 H 0.3373 0.3727 -0.3461 0.028 Uiso 1 1 calc R . .
C2 C 0.33636(15) 0.37185(17) -0.19244(17) 0.0227(4) Uani 1 1 d . . .
H2 H 0.2740 0.3598 -0.1886 0.027 Uiso 1 1 calc R . .
C3 C 0.39028(14) 0.38197(16) -0.10356(17) 0.0204(4) Uani 1 1 d . . .
C4 C 0.48107(14) 0.40147(16) -0.11277(17) 0.0213(4) Uani 1 1 d . . .
H4 H 0.5194 0.4097 -0.0535 0.026 Uiso 1 1 calc R . .
C5 C 0.51458(14) 0.40869(17) -0.20932(16) 0.0211(4) Uani 1 1 d . . .
H5 H 0.5765 0.4227 -0.2153 0.025 Uiso 1 1 calc R . .
C6 C 0.35556(14) 0.36901(17) 0.00104(17) 0.0217(4) Uani 1 1 d . . .
C7 C 0.23093(15) 0.3600(2) 0.10429(16) 0.0255(5) Uani 1 1 d . . .
H7A H 0.2528 0.4182 0.1513 0.031 Uiso 1 1 calc R . .
H7B H 0.2509 0.2891 0.1329 0.031 Uiso 1 1 calc R . .
C8 C 0.13078(14) 0.36323(17) 0.09352(15) 0.0212(4) Uani 1 1 d . . .
C9 C 0.08198(14) 0.44731(17) 0.13892(15) 0.0213(4) Uani 1 1 d . . .
C10 C 0.12341(15) 0.53290(19) 0.19846(16) 0.0262(5) Uani 1 1 d . . .
H10 H 0.1864 0.5324 0.2103 0.031 Uiso 1 1 calc R . .
C11 C 0.07492(18) 0.61462(19) 0.23829(19) 0.0319(5) Uani 1 1 d . . .
H11 H 0.1042 0.6703 0.2773 0.038 Uiso 1 1 calc R . .
C12 C -0.01937(18) 0.61748(19) 0.22205(19) 0.0329(5) Uani 1 1 d . . .
H12 H -0.0529 0.6752 0.2496 0.040 Uiso 1 1 calc R . .
C13 C -0.06158(16) 0.53769(19) 0.16717(17) 0.0277(5) Uani 1 1 d . . .
H13 H -0.1247 0.5404 0.1573 0.033 Uiso 1 1 calc R . .
C14 C -0.01370(14) 0.44956(17) 0.12374(15) 0.0215(4) Uani 1 1 d . . .
C15 C -0.05759(14) 0.36704(18) 0.06604(16) 0.0220(4) Uani 1 1 d . . .
C16 C -0.00933(14) 0.28049(18) 0.02595(16) 0.0230(4) Uani 1 1 d . . .
C17 C -0.05106(17) 0.1917(2) -0.02880(18) 0.0320(5) Uani 1 1 d . . .
H17 H -0.1144 0.1887 -0.0352 0.038 Uiso 1 1 calc R . .
C18 C -0.0027(2) 0.1120(2) -0.0717(2) 0.0394(6) Uani 1 1 d . . .
H18 H -0.0322 0.0551 -0.1087 0.047 Uiso 1 1 calc R . .
C19 C 0.0916(2) 0.1132(2) -0.0618(2) 0.0385(6) Uani 1 1 d . . .
H19 H 0.1251 0.0578 -0.0931 0.046 Uiso 1 1 calc R . .
C20 C 0.13445(16) 0.19317(19) -0.00779(18) 0.0306(5) Uani 1 1 d . . .
H20 H 0.1978 0.1918 -0.0005 0.037 Uiso 1 1 calc R . .
C21 C 0.08640(14) 0.27956(17) 0.03840(16) 0.0226(4) Uani 1 1 d . . .
C22 C -0.15643(14) 0.37649(19) 0.04321(17) 0.0258(5) Uani 1 1 d . . .
H22A H -0.1716 0.4514 0.0210 0.031 Uiso 1 1 calc R . .
H22B H -0.1750 0.3260 -0.0126 0.031 Uiso 1 1 calc R . .
C23 C -0.29175(14) 0.35242(17) 0.12578(16) 0.0214(4) Uani 1 1 d . . .
C24 C -0.33413(14) 0.34557(17) 0.22670(16) 0.0201(4) Uani 1 1 d . . .
C25 C -0.42659(14) 0.34271(17) 0.22878(16) 0.0212(4) Uani 1 1 d . . .
H25 H -0.4621 0.3385 0.1670 0.025 Uiso 1 1 calc R . .
C26 C -0.46603(14) 0.34609(17) 0.32214(16) 0.0225(4) Uani 1 1 d . . .
H26 H -0.5293 0.3431 0.3233 0.027 Uiso 1 1 calc R . .
C27 C -0.32918(15) 0.3551(2) 0.40909(17) 0.0277(5) Uani 1 1 d . . .
H27 H -0.2953 0.3598 0.4720 0.033 Uiso 1 1 calc R . .
C28 C -0.28458(14) 0.3502(2) 0.31925(17) 0.0268(5) Uani 1 1 d . . .
H28 H -0.2212 0.3501 0.3204 0.032 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 0.03117(11) 0.03179(11) 0.02236(11) 0.00281(7) 0.00874(7) 0.00006(7)
O1 0.0220(8) 0.0652(12) 0.0213(8) 0.0069(8) -0.0019(6) 0.0010(8)
O2 0.0188(7) 0.0299(8) 0.0178(7) 0.0020(6) 0.0024(6) 0.0023(6)
O3 0.0228(8) 0.0418(9) 0.0222(8) -0.0022(7) -0.0009(6) 0.0009(7)
O4 0.0176(7) 0.0380(9) 0.0214(7) 0.0071(7) 0.0025(6) 0.0012(6)
O5 0.0429(11) 0.0498(12) 0.0410(11) 0.0131(9) -0.0008(8) -0.0131(9)
O6 0.0418(11) 0.0679(13) 0.0267(9) 0.0083(9) -0.0096(8) 0.0015(10)
O7 0.0760(15) 0.0501(12) 0.0331(11) -0.0156(9) -0.0099(10) 0.0067(10)
N1 0.0264(9) 0.0170(8) 0.0219(9) 0.0001(7) 0.0048(7) -0.0010(7)
N2 0.0259(9) 0.0230(9) 0.0237(9) 0.0027(7) 0.0061(7) 0.0005(7)
N3 0.0210(9) 0.0475(13) 0.0221(10) 0.0023(9) 0.0031(7) 0.0016(8)
C1 0.0259(11) 0.0216(11) 0.0220(11) 0.0001(8) -0.0001(9) -0.0023(8)
C2 0.0206(10) 0.0221(10) 0.0252(11) -0.0004(8) 0.0002(8) -0.0005(8)
C3 0.0223(10) 0.0173(10) 0.0217(11) -0.0006(8) 0.0024(8) 0.0020(8)
C4 0.0211(10) 0.0179(10) 0.0247(11) -0.0015(8) -0.0011(8) 0.0006(8)
C5 0.0207(10) 0.0190(10) 0.0236(10) -0.0017(8) 0.0019(8) 0.0003(8)
C6 0.0194(10) 0.0232(10) 0.0225(11) 0.0005(8) 0.0010(8) 0.0010(8)
C7 0.0243(11) 0.0355(12) 0.0170(10) 0.0027(9) 0.0039(8) 0.0050(9)
C8 0.0213(10) 0.0259(11) 0.0165(10) 0.0046(8) 0.0027(8) 0.0015(8)
C9 0.0245(10) 0.0244(11) 0.0151(9) 0.0038(8) 0.0026(8) 0.0004(8)
C10 0.0285(11) 0.0300(12) 0.0203(10) 0.0016(9) 0.0017(9) -0.0023(9)
C11 0.0449(14) 0.0269(12) 0.0241(12) -0.0034(9) 0.0025(10) -0.0027(10)
C12 0.0439(14) 0.0277(12) 0.0278(12) -0.0025(9) 0.0097(11) 0.0075(10)
C13 0.0290(11) 0.0292(12) 0.0254(11) 0.0032(9) 0.0073(9) 0.0054(9)
C14 0.0238(10) 0.0236(10) 0.0176(10) 0.0046(8) 0.0052(8) 0.0029(8)
C15 0.0208(10) 0.0281(11) 0.0173(10) 0.0049(8) 0.0019(8) -0.0003(8)
C16 0.0258(11) 0.0250(11) 0.0184(10) 0.0042(8) 0.0020(8) -0.0008(9)
C17 0.0327(12) 0.0326(13) 0.0306(12) -0.0009(10) -0.0001(10) -0.0061(10)
C18 0.0517(16) 0.0296(13) 0.0369(14) -0.0086(11) 0.0010(12) -0.0082(11)
C19 0.0475(15) 0.0285(13) 0.0404(15) -0.0076(10) 0.0124(12) 0.0029(11)
C20 0.0324(12) 0.0275(12) 0.0325(12) -0.0002(10) 0.0096(10) 0.0038(9)
C21 0.0258(11) 0.0239(11) 0.0187(10) 0.0041(8) 0.0061(8) 0.0014(8)
C22 0.0215(11) 0.0359(12) 0.0201(11) 0.0060(9) 0.0028(8) 0.0000(9)
C23 0.0207(10) 0.0201(10) 0.0234(11) -0.0005(8) 0.0017(8) -0.0003(8)
C24 0.0211(10) 0.0178(10) 0.0215(10) 0.0014(8) 0.0023(8) 0.0006(8)
C25 0.0207(10) 0.0161(10) 0.0265(11) 0.0000(8) -0.0003(8) -0.0005(8)
C26 0.0223(10) 0.0177(10) 0.0278(11) -0.0005(8) 0.0045(8) -0.0015(8)
C27 0.0264(11) 0.0339(12) 0.0229(11) 0.0040(9) 0.0013(9) 0.0027(9)
C28 0.0197(10) 0.0350(12) 0.0256(11) 0.0054(10) 0.0001(8) 0.0029(9)

_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 N2 2.1617(19) 1_654 ?
Ag1 N1 2.1693(19) . ?
Ag1 Ag1 3.2400(7) 3_664 ?
O1 C6 1.207(3) . ?
O2 C6 1.334(3) . ?
O2 C7 1.471(3) . ?
O3 C23 1.204(3) . ?
O4 C23 1.335(3) . ?
O4 C22 1.462(3) . ?
O5 N3 1.250(3) . ?
O6 N3 1.257(3) . ?
O7 N3 1.226(3) . ?
N1 C1 1.349(3) . ?
N1 C5 1.350(3) . ?
N2 C26 1.340(3) . ?
N2 C27 1.346(3) . ?
N2 Ag1 2.1617(19) 1_456 ?
C1 C2 1.373(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 C6 1.492(3) . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.502(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C21 1.407(3) . ?
C8 C9 1.412(3) . ?
C9 C10 1.435(3) . ?
C9 C14 1.439(3) . ?
C10 C11 1.357(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.420(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.356(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.431(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(3) . ?
C15 C16 1.402(3) . ?
C15 C22 1.503(3) . ?
C16 C17 1.434(3) . ?
C16 C21 1.437(3) . ?
C17 C18 1.356(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.357(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.432(3) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.491(3) . ?
C24 C25 1.388(3) . ?
C24 C28 1.393(3) . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.377(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
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
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C1 H1 O6 0.9500(0) 2.4700(0) 3.200(3) 134.0(0) . yes
C4 H4 O3 0.9500(0) 2.5800(0) 3.429(3) 149.640(22) 1_655 yes
C5 H5 O5 0.9500(0) 2.5300(0) 3.286(3) 136.863(21) 3_664 yes
C7 H7A O7 0.9900(0) 2.4200(0) 3.036(3) 119.547(18) 1_556 yes
C20 H20 O2 0.9500(0) 2.4900(0) 2.998(3) 113.0(0) . yes
C22 H22A O2 0.9900(0) 2.5700(0) 3.506(3) 157.528(11) 3_565 yes
C25 H25 O1 0.9500(0) 2.3000(0) 3.170(3) 151.773(22) 1_455 yes
C27 H27 O5 0.9500(0) 2.5500(0) 3.284(3) 133.734(18) 3_565 yes

#[1_556]=x, y, 1+z
#[1_655]=1+x. y, z
#[3_664]=1-x, 1-y, -1-z
#[3_565]=-x, 1-y, -z
#[1_455]=-1+x, y, z
#[3_566]=-x, 1-y, 1-z

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
N2 Ag1 N1 173.58(7) 1_654 . ?
N2 Ag1 Ag1 80.98(5) 1_654 3_664 ?
N1 Ag1 Ag1 105.44(5) . 3_664 ?
C6 O2 C7 114.03(16) . . ?
C23 O4 C22 114.72(16) . . ?
C1 N1 C5 118.00(19) . . ?
C1 N1 Ag1 119.96(15) . . ?
C5 N1 Ag1 121.61(14) . . ?
C26 N2 C27 118.23(19) . . ?
C26 N2 Ag1 122.68(14) . 1_456 ?
C27 N2 Ag1 118.57(15) . 1_456 ?
O7 N3 O5 120.6(2) . . ?
O7 N3 O6 119.5(2) . . ?
O5 N3 O6 119.9(2) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 C6 122.85(19) . . ?
C4 C3 C6 118.56(19) . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.49(19) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
O1 C6 O2 124.0(2) . . ?
O1 C6 C3 122.9(2) . . ?
O2 C6 C3 113.10(18) . . ?
O2 C7 C8 108.32(17) . . ?
O2 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
O2 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C21 C8 C9 120.60(19) . . ?
C21 C8 C7 118.51(19) . . ?
C9 C8 C7 120.88(19) . . ?
C8 C9 C10 123.1(2) . . ?
C8 C9 C14 119.14(19) . . ?
C10 C9 C14 117.78(19) . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 121.9(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 121.8(2) . . ?
C15 C14 C9 119.92(19) . . ?
C13 C14 C9 118.3(2) . . ?
C16 C15 C14 120.70(19) . . ?
C16 C15 C22 120.3(2) . . ?
C14 C15 C22 118.92(19) . . ?
C15 C16 C17 123.0(2) . . ?
C15 C16 C21 119.50(19) . . ?
C17 C16 C21 117.5(2) . . ?
C18 C17 C16 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.5(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C8 C21 C20 121.6(2) . . ?
C8 C21 C16 119.99(19) . . ?
C20 C21 C16 118.4(2) . . ?
O4 C22 C15 108.46(17) . . ?
O4 C22 H22A 110.0 . . ?
C15 C22 H22A 110.0 . . ?
O4 C22 H22B 110.0 . . ?
C15 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O3 C23 O4 124.4(2) . . ?
O3 C23 C24 123.80(19) . . ?
O4 C23 C24 111.75(18) . . ?
C25 C24 C28 118.67(19) . . ?
C25 C24 C23 118.84(19) . . ?
C28 C24 C23 122.31(19) . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N2 C26 C25 122.77(19) . . ?
N2 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N2 C27 C28 122.6(2) . . ?
N2 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C24 118.8(2) . . ?
C27 C28 H28 120.6 . . ?
C24 C28 H28 120.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.62
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.060


data_c:\L11
_database_code_depnum_ccdc_archive 'CCDC 757815'
#TrackingRef '- L11.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            L1
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 N2 O4'
_chemical_formula_weight         448.46

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)/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                   4.0224(8)
_cell_length_b                   19.576(4)
_cell_length_c                   13.525(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.77(3)
_cell_angle_gamma                90.00
_cell_volume                     1062.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6372
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      26.02

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Stoe IPDS'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9269
_diffrn_reflns_av_R_equivalents  0.1590
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.61
_reflns_number_total             1926
_reflns_number_gt                1314
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Stoe
_computing_cell_refinement       Xred
_computing_data_reduction        Xred
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word

_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^)+(0.2000P)^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         1926
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2098
_refine_ls_R_factor_gt           0.1732
_refine_ls_wR_factor_ref         0.3933
_refine_ls_wR_factor_gt          0.3722
_refine_ls_goodness_of_fit_ref   1.401
_refine_ls_restrained_S_all      1.401
_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
O1 O 0.7614(19) 0.7536(3) 0.1687(5) 0.0422(19) Uani 1 1 d . . .
O2 O 0.5245(14) 0.6816(3) 0.0572(4) 0.0272(16) Uani 1 1 d . . .
N1 N 0.114(2) 0.9049(4) -0.0775(7) 0.048(2) Uani 1 1 d . . .
C1 C 0.252(3) 0.9153(5) 0.0156(8) 0.042(3) Uani 1 1 d . . .
H1 H 0.2438 0.9599 0.0430 0.051 Uiso 1 1 calc R . .
C2 C 0.403(2) 0.8643(4) 0.0718(7) 0.034(2) Uani 1 1 d . . .
H2 H 0.4952 0.8740 0.1366 0.041 Uiso 1 1 calc R . .
C3 C 0.421(2) 0.7986(4) 0.0342(7) 0.031(2) Uani 1 1 d . . .
C4 C 0.281(2) 0.7876(5) -0.0610(7) 0.038(2) Uani 1 1 d . . .
H4 H 0.2859 0.7434 -0.0900 0.045 Uiso 1 1 calc R . .
C5 C 0.133(3) 0.8421(6) -0.1136(8) 0.047(3) Uani 1 1 d . . .
H5 H 0.0417 0.8339 -0.1790 0.056 Uiso 1 1 calc R . .
C6 C 0.585(2) 0.7436(4) 0.0948(7) 0.032(2) Uani 1 1 d . . .
C7 C 0.709(2) 0.6255(4) 0.1031(6) 0.029(2) Uani 1 1 d . . .
H7A H 0.6672 0.6228 0.1743 0.034 Uiso 1 1 calc R . .
H7B H 0.9507 0.6322 0.0972 0.034 Uiso 1 1 calc R . .
C8 C 0.594(2) 0.5607(4) 0.0508(6) 0.0266(19) Uani 1 1 d . . .
C9 C 0.680(2) 0.5507(4) -0.0476(6) 0.028(2) Uani 1 1 d . . .
C10 C 0.856(2) 0.6021(4) -0.0997(6) 0.030(2) Uani 1 1 d . . .
H10 H 0.9203 0.6434 -0.0669 0.036 Uiso 1 1 calc R . .
C11 C 0.930(2) 0.5924(5) -0.1952(7) 0.034(2) Uani 1 1 d . . .
H11 H 1.0441 0.6273 -0.2284 0.041 Uiso 1 1 calc R . .
C12 C 0.841(2) 0.5314(5) -0.2457(7) 0.033(2) Uani 1 1 d . . .
H12 H 0.9003 0.5246 -0.3118 0.040 Uiso 1 1 calc R . .
C13 C 0.670(2) 0.4821(4) -0.1994(7) 0.031(2) Uani 1 1 d . . .
H13 H 0.6081 0.4416 -0.2347 0.038 Uiso 1 1 calc R . .
C14 C 0.580(2) 0.4891(4) -0.0998(6) 0.0274(19) 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
O1 0.068(5) 0.024(3) 0.032(4) -0.004(3) -0.014(3) -0.003(3)
O2 0.035(3) 0.014(3) 0.032(3) -0.005(2) -0.010(3) 0.001(2)
N1 0.055(6) 0.036(5) 0.054(6) 0.017(4) 0.004(4) 0.012(4)
C1 0.059(6) 0.022(5) 0.048(6) 0.005(4) 0.023(5) 0.000(4)
C2 0.047(5) 0.025(4) 0.030(5) 0.005(4) 0.009(4) 0.006(4)
C3 0.034(4) 0.029(5) 0.030(5) 0.002(4) 0.002(4) 0.001(4)
C4 0.046(5) 0.030(5) 0.037(5) 0.008(4) -0.004(4) -0.009(4)
C5 0.053(6) 0.045(6) 0.041(6) 0.019(4) -0.001(5) 0.000(5)
C6 0.039(5) 0.029(5) 0.028(4) -0.006(4) 0.003(4) -0.006(4)
C7 0.037(5) 0.021(4) 0.026(4) 0.000(3) -0.008(4) 0.006(3)
C8 0.033(4) 0.018(4) 0.027(4) 0.001(3) -0.009(4) 0.004(3)
C9 0.034(4) 0.020(4) 0.030(5) 0.004(3) 0.002(4) 0.004(3)
C10 0.036(5) 0.023(4) 0.031(4) -0.005(3) 0.002(4) -0.006(3)
C11 0.039(5) 0.031(5) 0.034(5) 0.007(4) 0.005(4) 0.000(4)
C12 0.039(5) 0.037(5) 0.023(5) 0.002(4) -0.001(4) 0.003(4)
C13 0.038(5) 0.024(4) 0.031(5) -0.006(4) -0.005(4) -0.003(4)
C14 0.032(4) 0.023(4) 0.027(4) 0.003(3) 0.002(3) 0.006(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
O1 C6 1.204(11) . ?
O2 C6 1.333(10) . ?
O2 C7 1.442(9) . ?
N1 C5 1.327(14) . ?
N1 C1 1.358(15) . ?
C1 C2 1.372(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(13) . ?
C3 C6 1.481(13) . ?
C4 C5 1.394(14) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.511(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C14 1.393(12) 3_665 ?
C8 C9 1.412(12) . ?
C9 C10 1.439(12) . ?
C9 C14 1.442(12) . ?
C10 C11 1.358(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.362(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.425(12) . ?
C13 H13 0.9500 . ?
C14 C8 1.393(12) 3_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
C6 O2 C7 117.0(7) . . ?
C5 N1 C1 116.7(8) . . ?
N1 C1 C2 123.0(9) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 120.3(9) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.1(8) . . ?
C2 C3 C6 120.2(8) . . ?
C4 C3 C6 122.7(8) . . ?
C3 C4 C5 119.2(9) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.7(10) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
O1 C6 O2 123.2(8) . . ?
O1 C6 C3 124.0(8) . . ?
O2 C6 C3 112.8(7) . . ?
O2 C7 C8 107.8(6) . . ?
O2 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O2 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C14 C8 C9 121.0(7) 3_665 . ?
C14 C8 C7 120.8(8) 3_665 . ?
C9 C8 C7 118.2(8) . . ?
C8 C9 C10 121.6(8) . . ?
C8 C9 C14 119.9(8) . . ?
C10 C9 C14 118.4(8) . . ?
C11 C10 C9 121.0(8) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.9(8) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.8(9) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 122.4(8) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C8 C14 C13 123.4(8) 3_665 . ?
C8 C14 C9 119.1(8) 3_665 . ?
C13 C14 C9 117.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.61
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.175