# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2009

data_global

_journal_coden_Cambridge         440
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'M. Hardie'
'Christopher J. Sumby'
'Richard D. Walshaw'
'Aleema Westcott'

_publ_contact_author_name        'M. Hardie'
_publ_contact_author_email       M.J.HARDIE@LEEDS.AC.UK

_publ_section_title              
;
Metallo-gels and organo-gels with tripodal
cyclotriveratrylene-type and 1,3,5-substituted benzene-type ligands
;

# Attachment 'b819352_all.CIF'

data_complex5.(C9H6NO)0.25:
_database_code_depnum_ccdc_archive 'CCDC 716036'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Benzene-1,3,5-tricarboxylic acid tris(8-hydroxyquinoline) ester
8-hydroxyquinoline clathrate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.25 H22.50 N3.25 O6.25'
_chemical_formula_weight         627.59

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.2727(7)
_cell_length_b                   12.8730(7)
_cell_length_c                   12.9939(7)
_cell_angle_alpha                66.724(3)
_cell_angle_beta                 72.538(3)
_cell_angle_gamma                71.602(3)
_cell_volume                     1609.99(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             650
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Bruker X8 CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32482
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         33.52
_reflns_number_total             11284
_reflns_number_gt                8106
_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    'XSeed (Barbour, 2001)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1461P)^2^+0.6072P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11284
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2457
_refine_ls_wR_factor_gt          0.2190
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.08810(12) 1.00417(11) 0.11803(10) 0.0320(3) Uani 1 1 d . . .
N1 N 0.11546(14) 1.26843(14) 0.09894(14) 0.0344(3) Uani 1 1 d . . .
C1 C 0.28803(13) 0.99608(12) -0.01593(12) 0.0193(3) Uani 1 1 d . . .
O2 O 0.11429(12) 1.15764(10) -0.04415(10) 0.0314(3) Uani 1 1 d . . .
N2 N 0.67671(17) 0.97428(15) -0.46427(15) 0.0385(4) Uani 1 1 d . . .
C2 C 0.35769(14) 1.05293(12) -0.12133(12) 0.0211(3) Uani 1 1 d . . .
H2 H 0.3191 1.1268 -0.1680 0.025 Uiso 1 1 calc R . .
O3 O 0.50737(12) 1.14697(10) -0.34320(10) 0.0301(3) Uani 1 1 d . . .
N3 N 0.43644(16) 0.49969(14) 0.19233(15) 0.0360(4) Uani 1 1 d . . .
C3 C 0.48511(15) 1.00045(13) -0.15819(12) 0.0221(3) Uani 1 1 d . . .
N4 N 0.8248(2) 0.5676(2) 0.53866(18) 0.0621(14) Uani 0.25 1 d PR B 2
O4 O 0.68561(12) 1.02209(11) -0.27827(10) 0.0306(3) Uani 1 1 d . . .
C4 C 0.54259(14) 0.89106(12) -0.09012(12) 0.0210(3) Uani 1 1 d . . .
H4 H 0.6286 0.8556 -0.1151 0.025 Uiso 1 1 calc R . .
O5 O 0.62953(12) 0.65613(10) 0.04742(10) 0.0311(3) Uani 1 1 d . . .
C5 C 0.47133(14) 0.83485(12) 0.01526(12) 0.0195(3) Uani 1 1 d . . .
O6 O 0.48211(12) 0.69549(10) 0.19867(9) 0.0283(3) Uani 1 1 d . . .
C6 C 0.34489(14) 0.88678(12) 0.05275(12) 0.0208(3) Uani 1 1 d . . .
H6 H 0.2976 0.8482 0.1245 0.025 Uiso 1 1 calc R . .
O7 O 1.1618(7) 0.6409(7) 0.2894(7) 0.063(2) Uani 0.25 1 d P A 1
H7 H 1.1488 0.7082 0.2417 0.076 Uiso 0.25 1 calc PR A 1
C7 C 0.15362(14) 1.05004(13) 0.02941(13) 0.0221(3) Uani 1 1 d . . .
C8 C -0.00064(16) 1.22775(14) -0.00369(15) 0.0293(3) Uani 1 1 d . . .
C9 C -0.10867(19) 1.24185(17) -0.03957(19) 0.0379(4) Uani 1 1 d . . .
H9 H -0.1087 1.1989 -0.0845 0.046 Uiso 1 1 calc R . .
C10 C -0.22164(19) 1.32217(18) -0.0086(2) 0.0441(5) Uani 1 1 d . . .
H10 H -0.2975 1.3316 -0.0322 0.053 Uiso 1 1 calc R . .
C11 C -0.22187(18) 1.38511(16) 0.05427(18) 0.0380(4) Uani 1 1 d . . .
H11 H -0.2975 1.4389 0.0732 0.046 Uiso 1 1 calc R . .
C12 C -0.10948(16) 1.37137(14) 0.09222(15) 0.0301(4) Uani 1 1 d . . .
C13 C -0.1025(2) 1.43735(17) 0.15473(18) 0.0389(4) Uani 1 1 d . . .
H13 H -0.1747 1.4937 0.1744 0.047 Uiso 1 1 calc R . .
C14 C 0.0101(2) 1.4184(2) 0.1862(2) 0.0460(5) Uani 1 1 d . . .
H14 H 0.0175 1.4625 0.2270 0.055 Uiso 1 1 calc R . .
C15 C 0.1153(2) 1.3327(2) 0.1574(2) 0.0441(5) Uani 1 1 d . . .
H15 H 0.1916 1.3202 0.1818 0.053 Uiso 1 1 calc R . .
C16 C 0.00395(15) 1.28908(13) 0.06434(14) 0.0277(3) Uani 1 1 d . . .
C17 C 0.55765(16) 1.06565(13) -0.27028(13) 0.0250(3) Uani 1 1 d . . .
C18 C 0.76492(16) 1.06700(14) -0.38457(13) 0.0282(3) Uani 1 1 d . . .
C19 C 0.84759(18) 1.12818(17) -0.39196(15) 0.0338(4) Uani 1 1 d . . .
H19 H 0.8492 1.1439 -0.3269 0.041 Uiso 1 1 calc R . .
C20 C 0.93196(19) 1.16870(18) -0.49826(18) 0.0381(4) Uani 1 1 d . . .
H20 H 0.9901 1.2112 -0.5036 0.046 Uiso 1 1 calc R . .
C21 C 0.92970(17) 1.14683(17) -0.59250(15) 0.0354(4) Uani 1 1 d . . .
H21 H 0.9856 1.1748 -0.6630 0.043 Uiso 1 1 calc R . .
C22 C 0.84403(17) 1.08237(16) -0.58495(14) 0.0308(4) Uani 1 1 d . . .
C23 C 0.8378(2) 1.0555(2) -0.67902(17) 0.0438(5) Uani 1 1 d . . .
H23 H 0.8910 1.0819 -0.7517 0.053 Uiso 1 1 calc R . .
C24 C 0.7546(2) 0.9916(2) -0.66339(18) 0.0572(7) Uani 1 1 d . . .
H24 H 0.7497 0.9728 -0.7255 0.069 Uiso 1 1 calc R . .
C25 C 0.6749(3) 0.9525(2) -0.5552(2) 0.0532(6) Uani 1 1 d . . .
H25 H 0.6172 0.9085 -0.5474 0.064 Uiso 1 1 calc R . .
C26 C 0.76023(16) 1.03932(15) -0.47903(14) 0.0285(3) Uani 1 1 d . . .
C27 C 0.53746(14) 0.71905(12) 0.08524(13) 0.0217(3) Uani 1 1 d . . .
C28 C 0.53370(16) 0.58537(13) 0.27158(13) 0.0261(3) Uani 1 1 d . . .
C29 C 0.60464(19) 0.57834(15) 0.34377(15) 0.0323(4) Uani 1 1 d . . .
H29 H 0.6224 0.6463 0.3424 0.039 Uiso 1 1 calc R . .
C30 C 0.6518(2) 0.46762(16) 0.42128(15) 0.0364(4) Uani 1 1 d . . .
H30 H 0.7013 0.4620 0.4717 0.044 Uiso 1 1 calc R . .
C31 C 0.62630(18) 0.36935(15) 0.42360(14) 0.0328(4) Uani 1 1 d . . .
H31 H 0.6577 0.2963 0.4761 0.039 Uiso 1 1 calc R . .
C32 C 0.55339(16) 0.37570(14) 0.34826(14) 0.0299(3) Uani 1 1 d . . .
C33 C 0.5245(2) 0.27710(17) 0.3454(2) 0.0417(5) Uani 1 1 d . . .
H33 H 0.5527 0.2020 0.3966 0.050 Uiso 1 1 calc R . .
C34 C 0.4556(3) 0.2913(2) 0.2685(2) 0.0516(6) Uani 1 1 d . . .
H34 H 0.4355 0.2263 0.2657 0.062 Uiso 1 1 calc R . .
C35 C 0.4143(2) 0.4046(2) 0.1926(2) 0.0490(5) Uani 1 1 d . . .
H35 H 0.3680 0.4124 0.1388 0.059 Uiso 1 1 calc R . .
C36 C 0.50549(15) 0.48606(14) 0.26944(13) 0.0271(3) Uani 1 1 d . . .
C37 C 0.9296(7) 0.6891(7) 0.3606(7) 0.083(2) Uani 0.50 1 d P C 1
H37 H 0.9203 0.7589 0.2973 0.099 Uiso 0.50 1 calc PR C 1
C38 C 0.8204(7) 0.6685(5) 0.4450(5) 0.0642(15) Uani 0.50 1 d P C 1
H38 H 0.7421 0.7246 0.4379 0.077 Uiso 0.50 1 calc PR C 1
C39 C 0.8248(2) 0.5676(2) 0.53866(18) 0.0621(14) Uani 0.25 1 d P C 1
H39 H 0.7519 0.5515 0.5970 0.074 Uiso 0.25 1 calc PR C 1
C40 C 0.9436(2) 0.4919(2) 0.54076(18) 0.0470(11) Uani 0.50 1 d PR . 1
C41 C 1.0468(7) 0.6186(5) 0.3614(4) 0.0622(16) Uani 0.50 1 d P . 1

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 0.0233(6) 0.0271(6) 0.0273(6) -0.0032(4) 0.0044(4) 0.0020(4)
N1 0.0197(6) 0.0354(8) 0.0404(8) -0.0082(6) 0.0012(6) -0.0085(6)
C1 0.0174(6) 0.0182(6) 0.0179(6) -0.0063(5) -0.0023(5) 0.0009(5)
O2 0.0232(6) 0.0219(5) 0.0295(6) -0.0023(4) 0.0012(4) 0.0064(4)
N2 0.0340(8) 0.0384(8) 0.0389(8) -0.0139(7) 0.0023(6) -0.0105(7)
C2 0.0215(6) 0.0176(6) 0.0182(6) -0.0042(5) -0.0029(5) 0.0003(5)
O3 0.0308(6) 0.0218(5) 0.0226(5) -0.0007(4) -0.0002(4) 0.0004(4)
N3 0.0289(7) 0.0343(8) 0.0387(8) -0.0003(6) -0.0132(6) -0.0080(6)
C3 0.0214(6) 0.0192(6) 0.0176(6) -0.0037(5) 0.0007(5) -0.0013(5)
N4 0.042(2) 0.079(3) 0.070(3) -0.046(3) -0.015(2) 0.012(2)
O4 0.0240(6) 0.0345(6) 0.0202(5) -0.0010(4) 0.0002(4) -0.0042(5)
C4 0.0189(6) 0.0178(6) 0.0193(6) -0.0045(5) -0.0001(5) -0.0006(5)
O5 0.0241(6) 0.0212(5) 0.0290(6) -0.0022(4) 0.0031(4) 0.0039(4)
C5 0.0186(6) 0.0164(5) 0.0179(6) -0.0035(4) -0.0023(5) -0.0008(5)
O6 0.0294(6) 0.0206(5) 0.0199(5) -0.0014(4) -0.0031(4) 0.0055(4)
C6 0.0197(6) 0.0189(6) 0.0174(6) -0.0040(5) -0.0015(5) -0.0007(5)
O7 0.048(4) 0.076(5) 0.069(4) -0.053(4) -0.038(4) 0.044(4)
C7 0.0195(6) 0.0198(6) 0.0213(6) -0.0063(5) -0.0032(5) 0.0016(5)
C8 0.0209(7) 0.0197(6) 0.0326(8) -0.0038(6) -0.0010(6) 0.0042(5)
C9 0.0297(9) 0.0306(8) 0.0502(11) -0.0162(8) -0.0123(8) 0.0052(7)
C10 0.0246(9) 0.0384(10) 0.0635(13) -0.0180(10) -0.0157(9) 0.0084(7)
C11 0.0231(8) 0.0272(8) 0.0483(10) -0.0098(7) -0.0027(7) 0.0067(6)
C12 0.0234(7) 0.0206(6) 0.0330(8) -0.0042(6) 0.0027(6) -0.0013(6)
C13 0.0371(10) 0.0284(8) 0.0406(10) -0.0117(7) 0.0065(8) -0.0067(7)
C14 0.0482(12) 0.0424(11) 0.0491(12) -0.0196(10) 0.0020(9) -0.0177(9)
C15 0.0313(10) 0.0500(12) 0.0512(12) -0.0150(10) -0.0018(8) -0.0177(9)
C16 0.0190(7) 0.0209(6) 0.0298(7) -0.0020(6) 0.0027(5) -0.0023(5)
C17 0.0249(7) 0.0215(6) 0.0215(6) -0.0058(5) -0.0003(5) -0.0017(5)
C18 0.0226(7) 0.0281(7) 0.0185(6) -0.0003(5) 0.0008(5) 0.0002(6)
C19 0.0313(9) 0.0380(9) 0.0263(7) -0.0074(7) -0.0059(6) -0.0040(7)
C20 0.0291(9) 0.0380(9) 0.0380(9) -0.0041(8) -0.0023(7) -0.0109(7)
C21 0.0256(8) 0.0369(9) 0.0260(7) 0.0005(7) 0.0025(6) -0.0049(7)
C22 0.0244(7) 0.0329(8) 0.0202(6) -0.0034(6) 0.0022(5) -0.0001(6)
C23 0.0386(11) 0.0559(12) 0.0269(8) -0.0156(8) 0.0033(7) -0.0047(9)
C24 0.0550(15) 0.0778(18) 0.0474(13) -0.0362(13) 0.0001(11) -0.0163(13)
C25 0.0476(13) 0.0630(15) 0.0581(14) -0.0322(12) 0.0026(11) -0.0211(11)
C26 0.0231(7) 0.0276(7) 0.0229(7) -0.0042(6) 0.0017(5) -0.0016(6)
C27 0.0193(6) 0.0172(6) 0.0216(6) -0.0022(5) -0.0025(5) -0.0018(5)
C28 0.0248(7) 0.0202(6) 0.0196(6) -0.0008(5) -0.0030(5) 0.0038(5)
C29 0.0390(9) 0.0245(7) 0.0268(7) -0.0063(6) -0.0094(7) 0.0015(7)
C30 0.0435(10) 0.0313(8) 0.0265(8) -0.0054(6) -0.0150(7) 0.0039(7)
C31 0.0332(9) 0.0257(7) 0.0242(7) 0.0012(6) -0.0083(6) 0.0036(6)
C32 0.0247(7) 0.0227(7) 0.0275(7) 0.0015(6) -0.0026(6) -0.0008(6)
C33 0.0388(10) 0.0257(8) 0.0482(11) 0.0016(8) -0.0093(8) -0.0083(7)
C34 0.0542(14) 0.0365(10) 0.0647(15) -0.0054(10) -0.0188(12) -0.0191(10)
C35 0.0457(12) 0.0462(11) 0.0566(13) -0.0043(10) -0.0214(10) -0.0183(10)
C36 0.0210(7) 0.0240(7) 0.0236(7) 0.0008(5) -0.0033(5) -0.0008(5)
C37 0.088(5) 0.079(4) 0.088(5) -0.052(4) -0.057(4) 0.041(4)
C38 0.071(4) 0.061(3) 0.067(3) -0.038(3) -0.025(3) 0.009(3)
C39 0.042(2) 0.079(3) 0.070(3) -0.046(3) -0.015(2) 0.012(2)
C40 0.041(2) 0.059(3) 0.047(2) -0.038(2) -0.0114(18) 0.0081(19)
C41 0.095(4) 0.047(2) 0.034(2) -0.0196(19) -0.015(2) 0.007(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 C7 1.2032(19) . ?
N1 C15 1.326(3) . ?
N1 C16 1.373(2) . ?
C1 C2 1.398(2) . ?
C1 C6 1.4031(19) . ?
C1 C7 1.500(2) . ?
O2 C7 1.3598(17) . ?
O2 C8 1.4134(19) . ?
N2 C25 1.325(3) . ?
N2 C26 1.374(3) . ?
C2 C3 1.407(2) . ?
C2 H2 0.9500 . ?
O3 C17 1.2160(19) . ?
N3 C35 1.322(3) . ?
N3 C36 1.372(2) . ?
C3 C4 1.4031(19) . ?
C3 C17 1.499(2) . ?
O4 C17 1.361(2) . ?
O4 C18 1.4125(18) . ?
C4 C5 1.4027(19) . ?
C4 H4 0.9500 . ?
O5 C27 1.2053(18) . ?
C5 C6 1.398(2) . ?
C5 C27 1.4963(19) . ?
O6 C27 1.3667(18) . ?
O6 C28 1.4122(17) . ?
C6 H6 0.9500 . ?
O7 C41 1.390(11) . ?
O7 H7 0.8400 . ?
C8 C9 1.367(3) . ?
C8 C16 1.419(3) . ?
C9 C10 1.429(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.358(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.430(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.419(3) . ?
C12 C16 1.435(2) . ?
C13 C14 1.370(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.414(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C18 C19 1.359(3) . ?
C18 C26 1.426(3) . ?
C19 C20 1.428(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.420(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.422(3) . ?
C22 C26 1.429(2) . ?
C23 C24 1.356(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(3) . ?
C24 H24 0.9500 . ?
C40 C40 1.402(4) 2_766 ?
C40 C41 1.486(6) 2_766 ?
C25 H25 0.9500 . ?
C28 C29 1.366(3) . ?
C28 C36 1.423(3) . ?
C29 C30 1.427(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.421(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.423(3) . ?
C32 C36 1.434(2) . ?
C33 C34 1.366(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.424(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C37 C41 1.347(9) . ?
C37 C38 1.397(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C41 C40 1.486(6) 2_766 ?

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
C15 N1 C16 116.12(17) . . ?
C2 C1 C6 120.08(13) . . ?
C2 C1 C7 121.99(12) . . ?
C6 C1 C7 117.90(12) . . ?
C7 O2 C8 117.17(12) . . ?
C25 N2 C26 116.72(18) . . ?
C1 C2 C3 119.83(13) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C35 N3 C36 116.92(17) . . ?
C4 C3 C2 120.45(13) . . ?
C4 C3 C17 121.35(13) . . ?
C2 C3 C17 118.18(13) . . ?
C17 O4 C18 116.93(12) . . ?
C5 C4 C3 119.09(13) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 120.78(12) . . ?
C6 C5 C27 122.20(12) . . ?
C4 C5 C27 117.01(12) . . ?
C27 O6 C28 115.39(12) . . ?
C5 C6 C1 119.78(13) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C41 O7 H7 109.5 . . ?
O1 C7 O2 124.20(13) . . ?
O1 C7 C1 124.90(13) . . ?
O2 C7 C1 110.90(12) . . ?
C9 C8 O2 118.98(17) . . ?
C9 C8 C16 122.61(15) . . ?
O2 C8 C16 118.15(16) . . ?
C8 C9 C10 119.08(19) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.81(19) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.70(16) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 123.31(16) . . ?
C13 C12 C16 117.36(18) . . ?
C11 C12 C16 119.31(17) . . ?
C14 C13 C12 118.85(18) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N1 C15 C14 124.9(2) . . ?
N1 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
N1 C16 C8 119.16(14) . . ?
N1 C16 C12 123.38(17) . . ?
C8 C16 C12 117.46(16) . . ?
O3 C17 O4 125.24(14) . . ?
O3 C17 C3 123.79(15) . . ?
O4 C17 C3 110.97(13) . . ?
C19 C18 O4 119.64(16) . . ?
C19 C18 C26 122.46(15) . . ?
O4 C18 C26 117.77(16) . . ?
C18 C19 C20 119.51(18) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.55(19) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.11(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 123.01(17) . . ?
C21 C22 C26 120.32(17) . . ?
C23 C22 C26 116.67(19) . . ?
C24 C23 C22 118.95(18) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C40 C40 C41 116.2(4) 2_766 2_766 ?
N2 C25 C24 123.3(2) . . ?
N2 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
N2 C26 C18 119.20(15) . . ?
N2 C26 C22 123.78(17) . . ?
C18 C26 C22 117.02(17) . . ?
O5 C27 O6 124.29(13) . . ?
O5 C27 C5 124.72(13) . . ?
O6 C27 C5 110.96(12) . . ?
C29 C28 O6 119.15(16) . . ?
C29 C28 C36 122.60(14) . . ?
O6 C28 C36 118.21(15) . . ?
C28 C29 C30 119.19(18) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 120.60(18) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.61(15) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 123.51(16) . . ?
C31 C32 C36 119.68(17) . . ?
C33 C32 C36 116.81(17) . . ?
C34 C33 C32 119.42(18) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 119.3(2) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
N3 C35 C34 124.1(2) . . ?
N3 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
N3 C36 C28 119.23(14) . . ?
N3 C36 C32 123.45(17) . . ?
C28 C36 C32 117.31(16) . . ?
C41 C37 C38 125.6(7) . . ?
C41 C37 H37 117.2 . . ?
C38 C37 H37 117.2 . . ?
C37 C38 H38 119.5 . . ?
C37 C41 O7 128.3(7) . . ?
C37 C41 C40 115.6(6) . 2_766 ?
O7 C41 C40 115.7(5) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.892
_diffrn_reflns_theta_full        33.52
_diffrn_measured_fraction_theta_full 0.892
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.111

#===END

data_[Ag2(6)2](NO3)2:
_database_code_depnum_ccdc_archive 'CCDC 716037'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis{1,3,5-tris(2-quinoline-methoxyl)benzenedisilver(I) nitrate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H54 Ag2 N8 O12'
_chemical_formula_weight         1438.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.1964(13)
_cell_length_b                   7.6782(6)
_cell_length_c                   27.625(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.793(4)
_cell_angle_gamma                90.00
_cell_volume                     3305.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_T_max  0.9368
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Bruker X8 CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75639
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         29.86
_reflns_number_total             9310
_reflns_number_gt                6172
_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    'XSeed (Barbour, 2001)'
_computing_publication_material  ?

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

_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^)+(0.1022P)^2^+8.9884P] 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    cnstr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9310
_refine_ls_number_parameters     442
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.2151
_refine_ls_wR_factor_gt          0.1819
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.106
_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 0.30148(2) 0.72198(5) 0.071926(15) 0.03950(14) Uani 1 1 d . . .
O1 O -0.26156(19) 0.6298(4) -0.07409(12) 0.0340(7) Uani 1 1 d . . .
N1 N -0.4077(2) 0.4535(5) -0.06329(15) 0.0332(8) Uani 1 1 d . . .
C1 C -0.1734(3) 0.6512(6) -0.06343(17) 0.0290(8) Uani 1 1 d . . .
O2 O 0.0102(2) 0.8144(4) 0.03232(12) 0.0323(7) Uani 1 1 d . . .
N2 N 0.2241(2) 0.8680(5) 0.11342(14) 0.0347(8) Uani 1 1 d . . .
C2 C -0.1236(3) 0.7280(6) -0.01978(17) 0.0288(8) Uani 1 1 d . . .
H2 H -0.1493 0.7735 0.0046 0.035 Uiso 1 1 calc R . .
O3 O -0.0160(2) 0.5248(5) -0.12861(12) 0.0371(7) Uani 1 1 d . . .
C3 C -0.0343(3) 0.7370(5) -0.01236(16) 0.0274(8) Uani 1 1 d . . .
O4 O 0.2261(2) 0.6875(5) -0.02385(13) 0.0418(8) Uani 1 1 d . . .
N4 N 0.2574(3) 0.8197(6) -0.03887(17) 0.0405(10) Uani 1 1 d . . .
C4 C 0.0047(3) 0.6729(6) -0.04801(16) 0.0288(8) Uani 1 1 d . . .
H4 H 0.0649 0.6818 -0.0429 0.035 Uiso 1 1 calc R . .
O5 O 0.2450(3) 0.8465(7) -0.08557(17) 0.0658(12) Uani 1 1 d . . .
C5 C -0.0472(3) 0.5956(6) -0.09143(16) 0.0288(8) Uani 1 1 d . . .
O6 O 0.3080(3) 0.9155(5) -0.00654(16) 0.0581(11) Uani 1 1 d . . .
C6 C -0.1364(3) 0.5847(6) -0.09993(17) 0.0306(9) Uani 1 1 d . . .
H6 H -0.1711 0.5332 -0.1298 0.037 Uiso 1 1 calc R . .
C7 C -0.2995(3) 0.6808(7) -0.0349(2) 0.0386(11) Uani 1 1 d . . .
H7A H -0.2974 0.8090 -0.0311 0.046 Uiso 1 1 calc R . .
H7B H -0.2675 0.6281 -0.0026 0.046 Uiso 1 1 calc R . .
C8 C -0.3920(3) 0.6186(6) -0.04919(18) 0.0340(10) Uani 1 1 d . . .
C9 C -0.4571(3) 0.7353(6) -0.04404(19) 0.0350(10) Uani 1 1 d . . .
H9 H -0.4433 0.8522 -0.0337 0.042 Uiso 1 1 calc R . .
C10 C -0.5406(3) 0.6769(6) -0.05419(19) 0.0364(10) Uani 1 1 d . . .
H10 H -0.5849 0.7538 -0.0511 0.044 Uiso 1 1 calc R . .
C11 C -0.5602(3) 0.5024(6) -0.06924(17) 0.0320(9) Uani 1 1 d . . .
C12 C -0.6447(3) 0.4310(7) -0.0795(2) 0.0395(11) Uani 1 1 d . . .
H12 H -0.6913 0.5036 -0.0778 0.047 Uiso 1 1 calc R . .
C13 C -0.6589(3) 0.2586(7) -0.0916(2) 0.0410(11) Uani 1 1 d . . .
H13 H -0.7151 0.2118 -0.0977 0.049 Uiso 1 1 calc R . .
C14 C -0.5899(3) 0.1495(7) -0.0951(2) 0.0421(11) Uani 1 1 d . . .
H14 H -0.6004 0.0301 -0.1034 0.050 Uiso 1 1 calc R . .
C15 C -0.5078(3) 0.2153(7) -0.0864(2) 0.0392(11) Uani 1 1 d . . .
H15 H -0.4624 0.1413 -0.0893 0.047 Uiso 1 1 calc R . .
C16 C -0.4911(3) 0.3931(6) -0.07326(17) 0.0317(9) Uani 1 1 d . . .
C17 C 0.1016(3) 0.8182(6) 0.04237(16) 0.0279(8) Uani 1 1 d . . .
H17A H 0.1182 0.8934 0.0175 0.034 Uiso 1 1 calc R . .
H17B H 0.1235 0.6993 0.0396 0.034 Uiso 1 1 calc R . .
C18 C 0.1400(3) 0.8886(5) 0.09505(16) 0.0289(8) Uani 1 1 d . . .
C19 C 0.0894(4) 0.9755(7) 0.12197(18) 0.0426(12) Uani 1 1 d . . .
H19 H 0.0291 0.9853 0.1083 0.051 Uiso 1 1 calc R . .
C20 C 0.1296(4) 1.0460(8) 0.16852(19) 0.0500(14) Uani 1 1 d . . .
H20 H 0.0967 1.1069 0.1868 0.060 Uiso 1 1 calc R . .
C21 C 0.2184(4) 1.0282(6) 0.18896(17) 0.0393(11) Uani 1 1 d . . .
C22 C 0.2628(5) 1.0971(8) 0.2371(2) 0.0559(15) Uani 1 1 d . . .
H22 H 0.2323 1.1619 0.2560 0.067 Uiso 1 1 calc R . .
C23 C 0.3491(5) 1.0701(10) 0.2561(2) 0.0672(19) Uani 1 1 d . . .
H23 H 0.3785 1.1181 0.2878 0.081 Uiso 1 1 calc R . .
C24 C 0.3933(5) 0.9735(13) 0.2294(3) 0.083(3) Uani 1 1 d . . .
H24 H 0.4526 0.9507 0.2439 0.100 Uiso 1 1 calc R . .
C25 C 0.3537(4) 0.9089(11) 0.1820(2) 0.069(2) Uani 1 1 d . . .
H25 H 0.3861 0.8470 0.1636 0.082 Uiso 1 1 calc R . .
C26 C 0.2645(3) 0.9357(7) 0.16105(18) 0.0395(11) Uani 1 1 d . . .
C27 C 0.0760(3) 0.5233(8) -0.1211(2) 0.0449(12) Uani 1 1 d . A .
H27A H 0.1051 0.4798 -0.0870 0.054 Uiso 1 1 calc R . .
H27B H 0.0968 0.6428 -0.1244 0.054 Uiso 1 1 calc R . .
C28 C 0.0955(4) 0.4079(8) -0.1596(2) 0.0491(13) Uiso 1 1 d . . .
C37B C 0.0968(12) 0.205(3) -0.1373(8) 0.042(5) Uiso 0.33 1 d PD A 1
C36B C 0.1070(13) 0.068(3) -0.1656(7) 0.053(4) Uiso 0.33 1 d PD A 1
C35B C 0.1138(9) 0.1420(19) -0.2104(5) 0.083(3) Uiso 0.33 1 d PD A 1
C30B C 0.1241(6) 0.299(2) -0.2281(6) 0.035(3) Uiso 0.33 1 d PD A 1
N29B N 0.1052(8) 0.422(2) -0.1981(5) 0.034(3) Uiso 0.33 1 d PD A 1
C31B C 0.1405(10) 0.344(3) -0.2753(7) 0.052(4) Uiso 0.33 1 d PD A 1
C32B C 0.1841(18) 0.161(5) -0.2982(11) 0.079(7) Uiso 0.33 1 d PD A 1
C34C C 0.1069(16) -0.116(4) -0.2476(9) 0.078(6) Uiso 0.33 1 d PD A 3
C32C C 0.1326(14) 0.167(3) -0.2946(8) 0.063(5) Uiso 0.33 1 d PD A 3
C35C C 0.0948(14) -0.024(3) -0.2074(9) 0.071(6) Uiso 0.33 1 d PD A 3
C31C C 0.1193(8) 0.253(3) -0.2476(7) 0.047(4) Uiso 0.33 1 d PD A 3
C33C C 0.1256(15) -0.017(3) -0.2904(8) 0.063(5) Uiso 0.33 1 d PD A 3
C34B C 0.1480(16) -0.020(4) -0.2449(10) 0.077(6) Uiso 0.33 1 d PD A 1
N29A N 0.1151(8) 0.486(3) -0.1985(5) 0.027(3) Uiso 0.33 1 d PD A 2
C30A C 0.1394(6) 0.382(2) -0.2330(5) 0.034(3) Uiso 0.33 1 d PD A 2
C31A C 0.1577(10) 0.453(3) -0.2750(7) 0.055(4) Uiso 0.33 1 d PD A 2
C32A C 0.1844(13) 0.350(3) -0.3065(8) 0.062(5) Uiso 0.33 1 d PD A 2
C33A C 0.1702(16) 0.238(4) -0.3064(10) 0.066(6) Uiso 0.33 1 d PD A 2
C34A C 0.1775(15) 0.086(3) -0.2554(10) 0.074(6) Uiso 0.33 1 d PD A 2
C35A C 0.1510(11) 0.196(2) -0.2219(7) 0.045(4) Uiso 0.33 1 d PD A 2
C37A C 0.0891(14) 0.261(3) -0.1699(9) 0.052(5) Uiso 0.33 1 d PD A 2
C29C C 0.1125(13) 0.533(3) -0.2049(9) 0.056(7) Uiso 0.33 1 d PD A 3
C33B C 0.1624(19) 0.049(5) -0.2919(11) 0.086(7) Uiso 0.33 1 d PD A 1
C36C C 0.1138(9) 0.1420(19) -0.2104(5) 0.083(3) Uiso 0.33 1 d PD A 3
C36A C 0.1293(12) 0.118(3) -0.1761(8) 0.049(4) Uiso 0.33 1 d PD A 2
C30C C 0.1232(11) 0.443(4) -0.2485(10) 0.079(7) Uiso 0.33 1 d PD A 3
N37 N 0.1011(14) 0.240(3) -0.1500(10) 0.054(5) Uiso 0.33 1 d PD A 3

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 0.02658(19) 0.0431(2) 0.0495(2) -0.01803(16) 0.01155(15) -0.00278(14)
O1 0.0228(15) 0.0372(18) 0.0438(18) -0.0061(14) 0.0123(13) -0.0050(12)
N1 0.0241(17) 0.034(2) 0.043(2) -0.0086(16) 0.0122(16) -0.0035(15)
C1 0.0229(19) 0.026(2) 0.038(2) 0.0006(17) 0.0087(17) -0.0015(15)
O2 0.0267(15) 0.0372(17) 0.0329(16) -0.0060(13) 0.0079(12) 0.0010(12)
N2 0.033(2) 0.036(2) 0.0330(19) -0.0119(16) 0.0068(16) -0.0042(16)
C2 0.027(2) 0.0262(19) 0.036(2) -0.0017(16) 0.0136(17) -0.0003(16)
O3 0.0247(15) 0.051(2) 0.0364(17) -0.0143(15) 0.0100(13) -0.0041(14)
C3 0.027(2) 0.0245(19) 0.031(2) -0.0011(15) 0.0088(16) -0.0005(15)
O4 0.0346(18) 0.047(2) 0.0447(19) -0.0077(16) 0.0128(15) -0.0137(15)
N4 0.032(2) 0.037(2) 0.053(3) -0.0071(19) 0.0107(19) -0.0027(16)
C4 0.0228(19) 0.031(2) 0.032(2) -0.0004(17) 0.0073(16) -0.0011(16)
O5 0.071(3) 0.068(3) 0.053(3) 0.008(2) 0.008(2) -0.013(2)
C5 0.026(2) 0.031(2) 0.030(2) -0.0015(16) 0.0087(16) -0.0001(16)
O6 0.068(3) 0.039(2) 0.064(3) -0.0176(19) 0.012(2) -0.0183(19)
C6 0.028(2) 0.030(2) 0.034(2) -0.0057(17) 0.0094(17) -0.0043(16)
C7 0.027(2) 0.041(3) 0.051(3) -0.015(2) 0.016(2) -0.0051(18)
C8 0.028(2) 0.036(2) 0.040(2) -0.0023(19) 0.0137(19) -0.0031(17)
C9 0.032(2) 0.032(2) 0.042(3) -0.0003(18) 0.013(2) 0.0009(18)
C10 0.030(2) 0.036(2) 0.047(3) 0.005(2) 0.017(2) 0.0059(18)
C11 0.025(2) 0.037(2) 0.036(2) 0.0077(18) 0.0130(18) 0.0015(17)
C12 0.026(2) 0.046(3) 0.048(3) 0.006(2) 0.013(2) 0.0009(19)
C13 0.027(2) 0.048(3) 0.048(3) 0.007(2) 0.010(2) -0.010(2)
C14 0.035(2) 0.038(3) 0.052(3) -0.002(2) 0.010(2) -0.008(2)
C15 0.032(2) 0.035(2) 0.051(3) -0.006(2) 0.013(2) -0.0045(19)
C16 0.025(2) 0.034(2) 0.036(2) -0.0001(18) 0.0094(17) -0.0034(17)
C17 0.027(2) 0.027(2) 0.030(2) -0.0036(16) 0.0075(16) 0.0017(15)
C18 0.033(2) 0.0225(19) 0.030(2) -0.0002(15) 0.0064(17) -0.0009(16)
C19 0.045(3) 0.051(3) 0.032(2) -0.002(2) 0.011(2) 0.017(2)
C20 0.062(4) 0.056(3) 0.035(3) -0.004(2) 0.018(2) 0.023(3)
C21 0.057(3) 0.031(2) 0.028(2) -0.0022(17) 0.009(2) 0.000(2)
C22 0.081(4) 0.053(3) 0.031(3) -0.010(2) 0.010(3) 0.000(3)
C23 0.075(5) 0.085(5) 0.036(3) -0.021(3) 0.006(3) -0.027(4)
C24 0.049(4) 0.132(8) 0.061(4) -0.040(5) 0.001(3) -0.025(4)
C25 0.037(3) 0.108(6) 0.058(4) -0.041(4) 0.010(3) -0.015(3)
C26 0.042(3) 0.039(3) 0.035(2) -0.0088(19) 0.005(2) -0.009(2)
C27 0.028(2) 0.067(4) 0.041(3) -0.016(2) 0.011(2) -0.007(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 N2 2.219(4) . ?
Ag1 N1 2.248(4) 3_565 ?
O1 C1 1.387(5) . ?
O1 C7 1.436(6) . ?
N1 C8 1.330(6) . ?
N1 C16 1.384(5) . ?
N1 Ag1 2.248(4) 3_565 ?
C1 C2 1.386(6) . ?
C1 C6 1.402(6) . ?
O2 C3 1.383(5) . ?
O2 C17 1.430(5) . ?
N2 C18 1.327(6) . ?
N2 C26 1.401(6) . ?
C2 C3 1.407(6) . ?
O3 C5 1.375(5) . ?
O3 C27 1.448(6) . ?
C3 C4 1.396(6) . ?
O4 N4 1.255(6) . ?
N4 O5 1.267(6) . ?
N4 O6 1.270(6) . ?
C4 C5 1.396(6) . ?
C5 C6 1.402(6) . ?
C7 C8 1.519(6) . ?
C8 C9 1.421(7) . ?
C9 C10 1.380(7) . ?
C10 C11 1.413(7) . ?
C11 C16 1.427(6) . ?
C11 C12 1.429(6) . ?
C12 C13 1.369(7) . ?
C13 C14 1.420(8) . ?
C14 C15 1.381(7) . ?
C15 C16 1.420(7) . ?
C17 C18 1.518(6) . ?
C18 C19 1.415(6) . ?
C19 C20 1.384(7) . ?
C20 C21 1.402(8) . ?
C21 C26 1.403(7) . ?
C21 C22 1.430(7) . ?
C22 C23 1.368(10) . ?
C23 C24 1.378(11) . ?
C24 C25 1.383(8) . ?
C25 C26 1.418(8) . ?
C27 C28 1.483(8) . ?
C28 N29B 1.120(14) . ?
C28 C37A 1.16(2) . ?
C28 N37 1.31(2) . ?
C28 N29A 1.339(19) . ?
C28 C29C 1.66(3) . ?
C28 C37B 1.67(2) . ?
C37B C36B 1.35(3) . ?
C36B C35B 1.39(3) . ?
C35B C30B 1.33(2) . ?
C35B C34B 1.75(3) . ?
C30B N29B 1.35(2) . ?
C30B C31B 1.44(3) . ?
C31B C32B 1.77(4) . ?
C32B C33B 0.96(4) . ?
C34C C35C 1.37(3) . ?
C34C C33C 1.51(3) . ?
C32C C33C 1.42(3) . ?
C32C C31C 1.52(3) . ?
C31C C30C 1.46(3) . ?
C34B C33B 1.47(4) . ?
N29A C30A 1.38(2) . ?
C30A C31A 1.38(3) . ?
C30A C35A 1.46(2) . ?
C31A C32A 1.33(3) . ?
C31A C33A 1.90(3) . ?
C32A C33A 0.89(3) . ?
C33A C34A 1.81(4) . ?
C34A C35A 1.40(3) . ?
C35A C36A 1.52(3) . ?
C35A C37A 2.03(3) . ?
C37A C36A 1.31(3) . ?
C29C C30C 1.44(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N1 156.02(15) . 3_565 ?
C1 O1 C7 115.8(3) . . ?
C8 N1 C16 118.4(4) . . ?
C8 N1 Ag1 120.8(3) . 3_565 ?
C16 N1 Ag1 120.8(3) . 3_565 ?
C2 C1 O1 123.8(4) . . ?
C2 C1 C6 121.3(4) . . ?
O1 C1 C6 114.9(4) . . ?
C3 O2 C17 116.3(3) . . ?
C18 N2 C26 118.9(4) . . ?
C18 N2 Ag1 121.9(3) . . ?
C26 N2 Ag1 119.2(3) . . ?
C1 C2 C3 118.6(4) . . ?
C5 O3 C27 118.0(3) . . ?
O2 C3 C4 123.8(4) . . ?
O2 C3 C2 114.6(4) . . ?
C4 C3 C2 121.6(4) . . ?
O4 N4 O5 120.1(4) . . ?
O4 N4 O6 118.6(5) . . ?
O5 N4 O6 121.0(5) . . ?
C3 C4 C5 118.3(4) . . ?
O3 C5 C4 123.5(4) . . ?
O3 C5 C6 115.0(4) . . ?
C4 C5 C6 121.4(4) . . ?
C5 C6 C1 118.7(4) . . ?
O1 C7 C8 108.3(4) . . ?
N1 C8 C9 122.9(4) . . ?
N1 C8 C7 118.1(4) . . ?
C9 C8 C7 118.9(4) . . ?
C10 C9 C8 119.2(4) . . ?
C9 C10 C11 119.8(4) . . ?
C10 C11 C16 117.5(4) . . ?
C10 C11 C12 123.2(4) . . ?
C16 C11 C12 119.2(4) . . ?
C13 C12 C11 120.5(5) . . ?
C12 C13 C14 120.3(4) . . ?
C15 C14 C13 120.7(5) . . ?
C14 C15 C16 120.2(5) . . ?
N1 C16 C15 118.7(4) . . ?
N1 C16 C11 122.1(4) . . ?
C15 C16 C11 119.1(4) . . ?
O2 C17 C18 109.1(3) . . ?
N2 C18 C19 122.4(4) . . ?
N2 C18 C17 115.8(4) . . ?
C19 C18 C17 121.8(4) . . ?
C20 C19 C18 118.7(5) . . ?
C19 C20 C21 120.5(5) . . ?
C20 C21 C26 118.0(4) . . ?
C20 C21 C22 122.6(5) . . ?
C26 C21 C22 119.4(5) . . ?
C23 C22 C21 120.2(6) . . ?
C22 C23 C24 120.2(5) . . ?
C23 C24 C25 121.6(7) . . ?
C24 C25 C26 119.6(6) . . ?
N2 C26 C21 121.4(5) . . ?
N2 C26 C25 119.6(5) . . ?
C21 C26 C25 119.0(5) . . ?
O3 C27 C28 108.3(4) . . ?
N29B C28 C37A 83.4(15) . . ?
N29B C28 N37 105.4(14) . . ?
C37A C28 N37 25.0(13) . . ?
N29B C28 N29A 22.1(9) . . ?
C37A C28 N29A 105.1(15) . . ?
N37 C28 N29A 125.5(14) . . ?
N29B C28 C27 137.4(10) . . ?
C37A C28 C27 137.3(13) . . ?
N37 C28 C27 117.2(12) . . ?
N29A C28 C27 116.8(9) . . ?
N29B C28 C29C 30.3(12) . . ?
C37A C28 C29C 113.7(15) . . ?
N37 C28 C29C 134.9(15) . . ?
N29A C28 C29C 9.5(13) . . ?
C27 C28 C29C 107.7(10) . . ?
N29B C28 C37B 116.5(12) . . ?
C37A C28 C37B 34.7(15) . . ?
N37 C28 C37B 11.2(14) . . ?
N29A C28 C37B 136.7(12) . . ?
C27 C28 C37B 106.0(8) . . ?
C29C C28 C37B 146.1(12) . . ?
C36B C37B C28 120.4(17) . . ?
C37B C36B C35B 104.4(18) . . ?
C30B C35B C36B 138.2(16) . . ?
C30B C35B C34B 110.7(15) . . ?
C36B C35B C34B 108.1(15) . . ?
C35B C30B N29B 109.6(15) . . ?
C35B C30B C31B 128.7(17) . . ?
N29B C30B C31B 121.2(16) . . ?
C28 N29B C30B 129.2(15) . . ?
C30B C31B C32B 108.8(18) . . ?
C33B C32B C31B 116(3) . . ?
C35C C34C C33C 118(2) . . ?
C33C C32C C31C 109.1(19) . . ?
C30C C31C C32C 114(2) . . ?
C32C C33C C34C 127(2) . . ?
C33B C34B C35B 112(2) . . ?
C28 N29A C30A 118.0(17) . . ?
N29A C30A C31A 121.2(18) . . ?
N29A C30A C35A 117.7(16) . . ?
C31A C30A C35A 121.0(16) . . ?
C32A C31A C30A 120(2) . . ?
C32A C31A C33A 25.0(13) . . ?
C30A C31A C33A 96.6(16) . . ?
C33A C32A C31A 116(3) . . ?
C32A C33A C34A 132(3) . . ?
C32A C33A C31A 39(2) . . ?
C34A C33A C31A 101.4(16) . . ?
C35A C34A C33A 99.1(18) . . ?
C34A C35A C30A 119.6(17) . . ?
C34A C35A C36A 119.5(18) . . ?
C30A C35A C36A 120.7(15) . . ?
C34A C35A C37A 156.4(18) . . ?
C30A C35A C37A 81.1(12) . . ?
C36A C35A C37A 40.5(11) . . ?
C28 C37A C36A 146(2) . . ?
C28 C37A C35A 112.8(16) . . ?
C36A C37A C35A 48.8(13) . . ?
C30C C29C C28 116(2) . . ?
C32B C33B C34B 129(4) . . ?
C37A C36A C35A 90.7(18) . . ?
C29C C30C C31C 117(2) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        29.86
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         2.029
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.145