# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010
data_global
_journal_name_full 'Dalton Trans.'
_journal_coden_cambridge 0222
_publ_contact_author
;
Thomas C. W. Mak (Prof.)
Department of Chemistry
Centre of Novel Functional Molecules
The Chinese University of Hong Kong
Sha Tin, N. T. Hong Kong SAR
;
_publ_contact_author_phone 852-26096279
_publ_contact_author_fax 852-26035057
_publ_contact_author_email tcwmak@cuhk.edu.hk
_publ_requested_coeditor_name 'Siegfried M J Wang, Liang Zhao'
_publ_contact_letter ?
_publ_section_title
;
Coordination Networks Constructed with the Multi-nuclear
Silver-Ethynide Supramolecular Synthon
4-Nitrophenyl--C\\tb C\\supset Ag~n~ (n = 3, 4, 5)
;
loop_
_publ_author_name
_publ_author_address
'Siegfried M. J. Wang'
;
Department of Chemistry
The Chinese University of Hong Kong
Sha Tin, N. T. Hong Kong Special Administrative Region
The People's Republic of China
Email: deltaminji@hotmail.com
;
'Liang Zhao'
;
Department of Chemistry
The Chinese University of Hong Kong
Sha Tin, N. T. Hong Kong Special Administrative Region
The People's Republic of China
Email: zhao_bamboo@hotmail.com
;
'Thomas C. W. Mak'
;
Department of Chemistry
Centre of Novel Functional Molecules
The Chinese University of Hong Kong
Sha Tin, N. T. Hong Kong Special Administrative Region
The People's Republic of China
Email: tcwmak@cuhk.edu.hk
;
_publ_contact_author_name 'Thomas C. W. Mak (Prof.)'
#===END
data_729717
_database_code_depnum_ccdc_archive 'CCDC 729717'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 5'
_chemical_melting_point ?
_chemical_formula_moiety 'C19 H7 Ag4 F15 N2 O8'
_chemical_formula_sum 'C19 H7 Ag4 F15 N2 O8'
_chemical_formula_weight 1107.75
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'
F F 0.0171 0.0103 '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)/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 8.7937(6)
_cell_length_b 14.5853(9)
_cell_length_c 22.8220(15)
_cell_angle_alpha 90.00
_cell_angle_beta 96.7180(10)
_cell_angle_gamma 90.00
_cell_volume 2907.0(3)
_cell_formula_units_Z 4
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 340
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Needle
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.35
_exptl_crystal_size_min 0.25
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.531
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2088
_exptl_absorpt_coefficient_mu 2.798
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.674099
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 'Kappa Duo APEX2 CCD'
_diffrn_measurement_method 'Omega scan and Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 63102
_diffrn_reflns_av_R_equivalents 0.0353
_diffrn_reflns_av_sigmaI/netI 0.0161
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_theta_min 1.66
_diffrn_reflns_theta_max 25.51
_reflns_number_total 5425
_reflns_number_gt 4806
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'APEX2 Suite 2.1.4'
_computing_cell_refinement 'APEX2 Suite 2.1.4'
_computing_data_reduction 'APEX2 Suite 2.1.4'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'APEX2 Suite 2.1.4'
_computing_publication_material 'APEX2 Suite 2.1.4'
_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^)+(0.0232P)^2^+6.5856P] 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 5425
_refine_ls_number_parameters 422
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0293
_refine_ls_R_factor_gt 0.0235
_refine_ls_wR_factor_ref 0.0572
_refine_ls_wR_factor_gt 0.0545
_refine_ls_goodness_of_fit_ref 1.078
_refine_ls_restrained_S_all 1.078
_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 0.30800(3) 0.552178(18) 0.522112(11) 0.02432(7) Uani 1 1 d . . .
Ag2 Ag 0.08086(3) 0.412549(18) 0.498487(12) 0.02508(7) Uani 1 1 d . . .
Ag3 Ag -0.08325(3) 0.47496(2) 0.387415(12) 0.02964(8) Uani 1 1 d . . .
Ag4 Ag 0.28523(3) 0.43046(2) 0.412142(12) 0.03011(8) Uani 1 1 d . . .
C1 C 0.1347(4) 0.5420(2) 0.44061(15) 0.0226(7) Uani 1 1 d . . .
C2 C 0.0863(4) 0.6040(2) 0.40695(15) 0.0231(7) Uani 1 1 d . . .
C3 C 0.0551(3) 0.68204(12) 0.36862(9) 0.0240(7) Uani 1 1 d G . .
C4 C 0.0190(3) 0.76657(15) 0.39148(7) 0.0312(8) Uani 1 1 d G . .
H4 H 0.0067 0.7720 0.4313 0.037 Uiso 1 1 calc R . .
C5 C 0.0013(3) 0.84296(12) 0.35490(10) 0.0349(9) Uani 1 1 d G . .
H5 H -0.0228 0.8995 0.3702 0.042 Uiso 1 1 calc R . .
C6 C 0.0198(3) 0.83481(14) 0.29546(9) 0.0314(8) Uani 1 1 d G . .
C7 C 0.0559(4) 0.75028(17) 0.27259(7) 0.0480(11) Uani 1 1 d G . .
H7 H 0.0682 0.7448 0.2328 0.058 Uiso 1 1 calc R . .
C8 C 0.0735(3) 0.67389(13) 0.30917(9) 0.0446(11) Uani 1 1 d G . .
H8 H 0.0977 0.6173 0.2939 0.054 Uiso 1 1 calc R . .
C9 C 0.2841(6) 0.2164(4) 0.3627(3) 0.0575(13) Uani 1 1 d . . .
C10 C 0.2914(8) 0.1219(4) 0.3430(4) 0.113(3) Uani 1 1 d . . .
H9 H 0.2869 0.1204 0.3008 0.169 Uiso 1 1 calc R . .
H10 H 0.2065 0.0882 0.3550 0.169 Uiso 1 1 calc R . .
H11 H 0.3855 0.0946 0.3602 0.169 Uiso 1 1 calc R . .
C11 C 0.4189(4) 0.5029(3) 0.66004(16) 0.0331(8) Uani 1 1 d . . .
C12 C 0.5420(5) 0.4996(5) 0.7139(2) 0.0633(16) Uani 1 1 d . . .
C13 C 0.5294(7) 0.5759(7) 0.7568(3) 0.094(3) Uani 1 1 d . . .
C14 C -0.1246(5) 0.2702(3) 0.42619(19) 0.0354(9) Uani 1 1 d . . .
C15 C -0.1839(6) 0.1741(3) 0.4067(2) 0.0528(12) Uani 1 1 d . . .
C16 C -0.1279(7) 0.0951(3) 0.4440(3) 0.0636(15) Uani 1 1 d . . .
C17 C 0.4063(4) 0.3323(2) 0.53654(16) 0.0274(8) Uani 1 1 d . . .
C18 C 0.5154(4) 0.2585(3) 0.56590(19) 0.0378(9) Uani 1 1 d . . .
C19 C 0.4545(6) 0.1609(3) 0.5584(3) 0.0556(13) Uani 1 1 d . . .
F1 F 0.5324(4) 0.4197(3) 0.74324(15) 0.0941(13) Uani 1 1 d . . .
F2 F 0.6848(3) 0.5052(3) 0.69752(13) 0.0978(15) Uani 1 1 d . . .
F3 F 0.4078(4) 0.5706(3) 0.78434(14) 0.0883(11) Uani 1 1 d . . .
F4 F 0.6483(5) 0.5780(6) 0.79771(18) 0.199(4) Uani 1 1 d . . .
F5 F 0.5234(7) 0.6557(4) 0.7293(2) 0.145(2) Uani 1 1 d . . .
F6 F -0.3430(4) 0.1722(2) 0.4043(2) 0.1056(15) Uani 1 1 d . . .
F7 F -0.1511(7) 0.1571(3) 0.35146(15) 0.132(2) Uani 1 1 d . . .
F8 F -0.1590(5) 0.1046(2) 0.49740(16) 0.0894(12) Uani 1 1 d . . .
F9 F -0.1929(5) 0.0174(2) 0.42145(18) 0.1018(14) Uani 1 1 d . . .
F10 F 0.0211(5) 0.0859(3) 0.4425(2) 0.1184(17) Uani 1 1 d . . .
F11 F 0.6508(3) 0.25940(18) 0.54256(14) 0.0573(7) Uani 1 1 d . . .
F12 F 0.5476(4) 0.2766(2) 0.62365(13) 0.0752(10) Uani 1 1 d . . .
F13 F 0.3375(4) 0.1485(2) 0.5880(2) 0.0973(14) Uani 1 1 d . . .
F14 F 0.4147(4) 0.1440(2) 0.50242(18) 0.0873(11) Uani 1 1 d . . .
F15 F 0.5619(4) 0.1010(2) 0.57898(18) 0.0853(11) Uani 1 1 d . . .
N1 N 0.0045(4) 0.9138(3) 0.25779(17) 0.0433(9) Uani 1 1 d . . .
N2 N 0.2785(4) 0.2898(3) 0.37679(18) 0.0485(9) Uani 1 1 d . . .
O1 O -0.0091(4) 0.8994(3) 0.20432(15) 0.0629(10) Uani 1 1 d . . .
O2 O 0.0039(4) 0.9887(2) 0.28015(17) 0.0610(10) Uani 1 1 d . . .
O3 O 0.4622(3) 0.52269(19) 0.61169(11) 0.0321(6) Uani 1 1 d . . .
O4 O 0.2896(3) 0.4871(2) 0.67326(12) 0.0432(7) Uani 1 1 d . . .
O5 O -0.0171(3) 0.27271(18) 0.46502(12) 0.0401(7) Uani 1 1 d . . .
O6 O -0.1973(4) 0.3345(2) 0.40066(16) 0.0601(10) Uani 1 1 d . . .
O7 O 0.4592(3) 0.38577(18) 0.50201(11) 0.0329(6) Uani 1 1 d . . .
O8 O 0.2757(3) 0.33011(19) 0.55149(12) 0.0377(7) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.02251(13) 0.02634(14) 0.02338(14) 0.00065(10) -0.00036(10) -0.00325(10)
Ag2 0.02356(13) 0.02141(13) 0.03040(15) 0.00090(10) 0.00373(10) -0.00078(10)
Ag3 0.03080(15) 0.03234(16) 0.02524(14) -0.00109(11) 0.00105(11) -0.00970(11)
Ag4 0.02935(14) 0.03191(16) 0.02972(15) 0.00031(12) 0.00622(11) 0.00646(11)
C1 0.0196(16) 0.0221(17) 0.0257(18) 0.0007(14) 0.0011(13) -0.0005(13)
C2 0.0216(16) 0.0230(18) 0.0244(18) -0.0035(14) 0.0018(13) -0.0020(13)
C3 0.0235(17) 0.0235(18) 0.0245(18) 0.0018(14) 0.0001(13) -0.0015(13)
C4 0.043(2) 0.0265(19) 0.0253(19) 0.0024(15) 0.0090(16) 0.0037(16)
C5 0.045(2) 0.0242(19) 0.036(2) 0.0043(16) 0.0049(17) 0.0058(17)
C6 0.0266(18) 0.035(2) 0.032(2) 0.0111(16) -0.0007(15) -0.0031(15)
C7 0.078(3) 0.045(3) 0.021(2) 0.0078(18) 0.009(2) 0.005(2)
C8 0.077(3) 0.031(2) 0.026(2) -0.0009(17) 0.006(2) 0.008(2)
C9 0.048(3) 0.051(3) 0.078(4) -0.022(3) 0.025(3) -0.007(2)
C10 0.085(5) 0.061(4) 0.199(9) -0.067(5) 0.048(5) -0.009(4)
C11 0.0267(19) 0.043(2) 0.029(2) 0.0047(17) 0.0017(15) 0.0002(16)
C12 0.029(2) 0.126(5) 0.035(3) 0.024(3) 0.0027(18) 0.002(3)
C13 0.072(4) 0.176(8) 0.034(3) -0.011(4) 0.004(3) -0.059(5)
C14 0.039(2) 0.026(2) 0.041(2) -0.0010(17) 0.0069(18) -0.0094(17)
C15 0.069(3) 0.038(3) 0.051(3) -0.008(2) 0.007(2) -0.020(2)
C16 0.084(4) 0.031(3) 0.078(4) -0.007(2) 0.019(3) -0.012(3)
C17 0.0256(18) 0.0254(19) 0.030(2) 0.0028(15) -0.0015(15) -0.0016(14)
C18 0.030(2) 0.038(2) 0.043(2) 0.0089(18) -0.0042(17) 0.0042(17)
C19 0.051(3) 0.034(2) 0.084(4) 0.023(3) 0.018(3) 0.006(2)
F1 0.067(2) 0.155(4) 0.061(2) 0.063(2) 0.0108(16) 0.034(2)
F2 0.0250(13) 0.224(5) 0.0433(16) 0.045(2) 0.0018(12) 0.009(2)
F3 0.079(2) 0.137(3) 0.0532(19) -0.020(2) 0.0231(17) -0.022(2)
F4 0.084(3) 0.457(11) 0.053(2) -0.071(4) -0.010(2) -0.074(5)
F5 0.217(6) 0.135(4) 0.090(3) -0.047(3) 0.052(3) -0.109(4)
F6 0.077(2) 0.057(2) 0.171(4) 0.008(2) -0.039(2) -0.0333(18)
F7 0.289(7) 0.064(2) 0.053(2) -0.0224(17) 0.061(3) -0.066(3)
F8 0.152(4) 0.0488(19) 0.071(2) -0.0014(17) 0.027(2) -0.023(2)
F9 0.159(4) 0.0329(17) 0.118(3) -0.0210(18) 0.036(3) -0.033(2)
F10 0.087(3) 0.059(2) 0.212(5) -0.022(3) 0.031(3) 0.015(2)
F11 0.0254(12) 0.0449(15) 0.102(2) 0.0157(15) 0.0094(13) 0.0058(11)
F12 0.089(2) 0.083(2) 0.0459(17) 0.0050(15) -0.0257(16) 0.0291(18)
F13 0.076(2) 0.0531(19) 0.172(4) 0.048(2) 0.054(2) -0.0012(17)
F14 0.108(3) 0.052(2) 0.097(3) -0.0166(18) -0.010(2) -0.0087(18)
F15 0.082(2) 0.0452(18) 0.130(3) 0.0371(19) 0.021(2) 0.0252(16)
N1 0.0321(18) 0.047(2) 0.050(2) 0.0258(19) -0.0006(15) -0.0053(16)
N2 0.050(2) 0.042(2) 0.055(2) -0.0133(19) 0.0122(18) -0.0017(18)
O1 0.065(2) 0.080(3) 0.041(2) 0.0360(18) -0.0050(16) -0.0109(19)
O2 0.071(2) 0.0333(19) 0.076(2) 0.0251(17) -0.0019(19) -0.0007(16)
O3 0.0287(13) 0.0449(16) 0.0223(13) 0.0006(11) 0.0009(10) -0.0020(12)
O4 0.0283(14) 0.064(2) 0.0372(16) 0.0152(14) 0.0054(12) -0.0016(13)
O5 0.0550(18) 0.0251(14) 0.0393(16) 0.0006(12) 0.0019(14) -0.0070(12)
O6 0.061(2) 0.0342(18) 0.078(2) 0.0088(16) -0.0223(18) -0.0151(15)
O7 0.0250(13) 0.0376(15) 0.0357(15) 0.0122(12) 0.0018(11) -0.0051(11)
O8 0.0266(14) 0.0416(16) 0.0456(17) 0.0189(13) 0.0070(12) 0.0014(12)
_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 C1 2.267(3) . ?
Ag1 O3 2.357(2) . ?
Ag1 O7 2.362(2) 3_666 ?
Ag1 Ag2 2.8593(4) . ?
Ag1 Ag3 3.0465(4) 3_566 ?
Ag1 Ag4 3.0615(4) . ?
Ag2 O5 2.309(3) . ?
Ag2 O8 2.315(3) . ?
Ag2 C1 2.384(3) . ?
Ag2 C1 2.565(3) 3_566 ?
Ag2 Ag4 2.8302(4) . ?
Ag2 Ag3 2.9122(4) . ?
Ag2 Ag2 2.9253(5) 3_566 ?
Ag2 Ag3 3.0758(4) 3_566 ?
Ag3 O4 2.220(3) 3_566 ?
Ag3 O6 2.316(3) . ?
Ag3 C1 2.358(3) . ?
Ag3 C2 2.410(3) . ?
Ag3 O1 2.580(3) 2_545 ?
Ag3 Ag1 3.0465(4) 3_566 ?
Ag3 Ag2 3.0756(4) 3_566 ?
Ag3 Ag4 3.2881(4) . ?
Ag4 N2 2.202(4) . ?
Ag4 C1 2.241(3) . ?
Ag4 O3 2.445(3) 3_666 ?
Ag4 O7 2.497(2) . ?
C1 C2 1.230(5) . ?
C1 Ag2 2.565(3) 3_566 ?
C2 C3 1.442(4) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.435(4) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N2 1.122(6) . ?
C9 C10 1.453(7) . ?
C10 H9 0.9600 . ?
C10 H10 0.9600 . ?
C10 H11 0.9600 . ?
C11 O4 1.231(5) . ?
C11 O3 1.242(4) . ?
C11 C12 1.540(6) . ?
C12 F1 1.352(7) . ?
C12 F2 1.354(5) . ?
C12 C13 1.496(10) . ?
C13 F3 1.304(7) . ?
C13 F4 1.318(7) . ?
C13 F5 1.321(9) . ?
C14 O5 1.218(5) . ?
C14 O6 1.242(5) . ?
C14 C15 1.542(6) . ?
C15 F7 1.348(6) . ?
C15 F6 1.394(6) . ?
C15 C16 1.482(7) . ?
C16 F8 1.286(6) . ?
C16 F10 1.321(7) . ?
C16 F9 1.345(6) . ?
C17 O8 1.236(4) . ?
C17 O7 1.238(4) . ?
C17 C18 1.542(5) . ?
C18 F12 1.342(5) . ?
C18 F11 1.360(5) . ?
C18 C19 1.523(6) . ?
C19 F13 1.307(6) . ?
C19 F14 1.308(6) . ?
C19 F15 1.332(5) . ?
N1 O2 1.205(5) . ?
N1 O1 1.230(5) . ?
O1 Ag3 2.580(3) 2 ?
O3 Ag4 2.445(3) 3_666 ?
O4 Ag3 2.220(3) 3_566 ?
O7 Ag1 2.362(2) 3_666 ?
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
C1 Ag1 O3 164.36(11) . . ?
C1 Ag1 O7 110.58(11) . 3_666 ?
O3 Ag1 O7 81.12(9) . 3_666 ?
C1 Ag1 Ag2 53.93(8) . . ?
O3 Ag1 Ag2 110.60(7) . . ?
O7 Ag1 Ag2 146.56(7) 3_666 . ?
C1 Ag1 Ag3 96.92(8) . 3_566 ?
O3 Ag1 Ag3 75.01(6) . 3_566 ?
O7 Ag1 Ag3 148.94(7) 3_666 3_566 ?
Ag2 Ag1 Ag3 62.677(9) . 3_566 ?
C1 Ag1 Ag4 46.87(8) . . ?
O3 Ag1 Ag4 125.53(7) . . ?
O7 Ag1 Ag4 90.37(7) 3_666 . ?
Ag2 Ag1 Ag4 56.987(9) . . ?
Ag3 Ag1 Ag4 119.662(11) 3_566 . ?
O5 Ag2 O8 86.48(10) . . ?
O5 Ag2 C1 127.38(11) . . ?
O8 Ag2 C1 121.21(10) . . ?
O5 Ag2 C1 97.85(11) . 3_566 ?
O8 Ag2 C1 113.55(10) . 3_566 ?
C1 Ag2 C1 107.64(9) . 3_566 ?
O5 Ag2 Ag4 95.39(7) . . ?
O8 Ag2 Ag4 85.44(7) . . ?
C1 Ag2 Ag4 50.02(8) . . ?
C1 Ag2 Ag4 157.38(8) 3_566 . ?
O5 Ag2 Ag1 156.47(8) . . ?
O8 Ag2 Ag1 79.25(7) . . ?
C1 Ag2 Ag1 50.25(8) . . ?
C1 Ag2 Ag1 104.96(7) 3_566 . ?
Ag4 Ag2 Ag1 65.106(10) . . ?
O5 Ag2 Ag3 81.98(7) . . ?
O8 Ag2 Ag3 151.43(7) . . ?
C1 Ag2 Ag3 51.71(8) . . ?
C1 Ag2 Ag3 93.93(7) 3_566 . ?
Ag4 Ag2 Ag3 69.846(11) . . ?
Ag1 Ag2 Ag3 101.865(11) . . ?
O5 Ag2 Ag2 127.92(8) . 3_566 ?
O8 Ag2 Ag2 140.60(8) . 3_566 ?
C1 Ag2 Ag2 56.69(8) . 3_566 ?
C1 Ag2 Ag2 50.95(8) 3_566 3_566 ?
Ag4 Ag2 Ag2 106.616(14) . 3_566 ?
Ag1 Ag2 Ag2 72.858(12) . 3_566 ?
Ag3 Ag2 Ag2 63.588(11) . 3_566 ?
O5 Ag2 Ag3 135.78(7) . 3_566 ?
O8 Ag2 Ag3 84.45(8) . 3_566 ?
C1 Ag2 Ag3 93.69(8) . 3_566 ?
C1 Ag2 Ag3 48.38(7) 3_566 3_566 ?
Ag4 Ag2 Ag3 126.743(12) . 3_566 ?
Ag1 Ag2 Ag3 61.640(9) . 3_566 ?
Ag3 Ag2 Ag3 121.588(11) . 3_566 ?
Ag2 Ag2 Ag3 57.999(11) 3_566 3_566 ?
O4 Ag3 O6 88.11(11) 3_566 . ?
O4 Ag3 C1 140.69(12) 3_566 . ?
O6 Ag3 C1 129.64(11) . . ?
O4 Ag3 C2 111.32(11) 3_566 . ?
O6 Ag3 C2 159.15(12) . . ?
C1 Ag3 C2 29.87(11) . . ?
O4 Ag3 O1 84.97(11) 3_566 2_545 ?
O6 Ag3 O1 84.85(14) . 2_545 ?
C1 Ag3 O1 106.31(11) . 2_545 ?
C2 Ag3 O1 103.71(12) . 2_545 ?
O4 Ag3 Ag2 155.02(7) 3_566 . ?
O6 Ag3 Ag2 77.76(8) . . ?
C1 Ag3 Ag2 52.51(8) . . ?
C2 Ag3 Ag2 81.39(8) . . ?
O1 Ag3 Ag2 113.69(8) 2_545 . ?
O4 Ag3 Ag1 84.68(7) 3_566 3_566 ?
O6 Ag3 Ag1 58.10(10) . 3_566 ?
C1 Ag3 Ag1 104.93(8) . 3_566 ?
C2 Ag3 Ag1 114.36(8) . 3_566 ?
O1 Ag3 Ag1 141.75(9) 2_545 3_566 ?
Ag2 Ag3 Ag1 70.374(10) . 3_566 ?
O4 Ag3 Ag2 108.62(8) 3_566 3_566 ?
O6 Ag3 Ag2 108.75(10) . 3_566 ?
C1 Ag3 Ag2 54.42(8) . 3_566 ?
C2 Ag3 Ag2 58.93(8) . 3_566 ?
O1 Ag3 Ag2 160.61(8) 2_545 3_566 ?
Ag2 Ag3 Ag2 58.412(11) . 3_566 ?
Ag1 Ag3 Ag2 55.683(9) 3_566 3_566 ?
O4 Ag3 Ag4 150.86(7) 3_566 . ?
O6 Ag3 Ag4 103.65(9) . . ?
C1 Ag3 Ag4 42.96(8) . . ?
C2 Ag3 Ag4 63.04(8) . . ?
O1 Ag3 Ag4 69.96(8) 2_545 . ?
Ag2 Ag3 Ag4 53.904(9) . . ?
Ag1 Ag3 Ag4 124.224(11) 3_566 . ?
Ag2 Ag3 Ag4 92.922(10) 3_566 . ?
N2 Ag4 C1 142.26(13) . . ?
N2 Ag4 O3 99.50(12) . 3_666 ?
C1 Ag4 O3 116.37(11) . 3_666 ?
N2 Ag4 O7 92.60(12) . . ?
C1 Ag4 O7 106.09(11) . . ?
O3 Ag4 O7 76.74(8) 3_666 . ?
N2 Ag4 Ag2 100.19(10) . . ?
C1 Ag4 Ag2 54.59(9) . . ?
O3 Ag4 Ag2 148.00(6) 3_666 . ?
O7 Ag4 Ag2 77.41(6) . . ?
N2 Ag4 Ag1 146.80(11) . . ?
C1 Ag4 Ag1 47.59(8) . . ?
O3 Ag4 Ag1 92.66(6) 3_666 . ?
O7 Ag4 Ag1 60.21(6) . . ?
Ag2 Ag4 Ag1 57.907(9) . . ?
N2 Ag4 Ag3 97.88(10) . . ?
C1 Ag4 Ag3 45.81(8) . . ?
O3 Ag4 Ag3 144.02(6) 3_666 . ?
O7 Ag4 Ag3 133.56(6) . . ?
Ag2 Ag4 Ag3 56.250(9) . . ?
Ag1 Ag4 Ag3 89.706(10) . . ?
C2 C1 Ag4 121.7(3) . . ?
C2 C1 Ag1 127.9(3) . . ?
Ag4 C1 Ag1 85.54(11) . . ?
C2 C1 Ag3 77.4(2) . . ?
Ag4 C1 Ag3 91.24(12) . . ?
Ag1 C1 Ag3 151.31(16) . . ?
C2 C1 Ag2 148.4(3) . . ?
Ag4 C1 Ag2 75.39(10) . . ?
Ag1 C1 Ag2 75.83(10) . . ?
Ag3 C1 Ag2 75.78(10) . . ?
C2 C1 Ag2 85.7(2) . 3_566 ?
Ag4 C1 Ag2 147.50(15) . 3_566 ?
Ag1 C1 Ag2 90.40(12) . 3_566 ?
Ag3 C1 Ag2 77.19(9) . 3_566 ?
Ag2 C1 Ag2 72.36(9) . 3_566 ?
C1 C2 C3 170.6(3) . . ?
C1 C2 Ag3 72.7(2) . . ?
C3 C2 Ag3 115.8(2) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 120.51(19) . . ?
C8 C3 C2 119.29(19) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 N1 120.2(2) . . ?
C7 C6 N1 119.8(2) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
N2 C9 C10 178.7(7) . . ?
C9 C10 H9 109.5 . . ?
C9 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C9 C10 H11 109.5 . . ?
H9 C10 H11 109.5 . . ?
H10 C10 H11 109.5 . . ?
O4 C11 O3 130.4(4) . . ?
O4 C11 C12 112.4(3) . . ?
O3 C11 C12 117.1(3) . . ?
F1 C12 F2 107.6(4) . . ?
F1 C12 C13 107.6(5) . . ?
F2 C12 C13 106.1(5) . . ?
F1 C12 C11 110.2(5) . . ?
F2 C12 C11 111.5(4) . . ?
C13 C12 C11 113.6(5) . . ?
F3 C13 F4 106.8(5) . . ?
F3 C13 F5 107.0(8) . . ?
F4 C13 F5 107.5(7) . . ?
F3 C13 C12 113.5(5) . . ?
F4 C13 C12 111.6(7) . . ?
F5 C13 C12 110.2(5) . . ?
O5 C14 O6 129.1(4) . . ?
O5 C14 C15 116.4(4) . . ?
O6 C14 C15 114.4(4) . . ?
F7 C15 F6 106.4(5) . . ?
F7 C15 C16 107.6(5) . . ?
F6 C15 C16 105.8(4) . . ?
F7 C15 C14 109.5(4) . . ?
F6 C15 C14 109.5(4) . . ?
C16 C15 C14 117.5(4) . . ?
F8 C16 F10 111.0(6) . . ?
F8 C16 F9 109.0(5) . . ?
F10 C16 F9 106.4(5) . . ?
F8 C16 C15 111.6(5) . . ?
F10 C16 C15 109.2(5) . . ?
F9 C16 C15 109.6(5) . . ?
O8 C17 O7 128.5(3) . . ?
O8 C17 C18 114.4(3) . . ?
O7 C17 C18 117.1(3) . . ?
F12 C18 F11 106.8(3) . . ?
F12 C18 C19 108.9(4) . . ?
F11 C18 C19 106.2(4) . . ?
F12 C18 C17 109.8(3) . . ?
F11 C18 C17 110.6(3) . . ?
C19 C18 C17 114.2(3) . . ?
F13 C19 F14 110.0(5) . . ?
F13 C19 F15 107.2(4) . . ?
F14 C19 F15 108.5(5) . . ?
F13 C19 C18 111.1(4) . . ?
F14 C19 C18 109.6(4) . . ?
F15 C19 C18 110.3(4) . . ?
O2 N1 O1 124.7(4) . . ?
O2 N1 C6 118.6(4) . . ?
O1 N1 C6 116.6(4) . . ?
C9 N2 Ag4 174.1(5) . . ?
N1 O1 Ag3 136.8(3) . 2 ?
C11 O3 Ag1 127.4(2) . . ?
C11 O3 Ag4 130.0(2) . 3_666 ?
Ag1 O3 Ag4 101.62(9) . 3_666 ?
C11 O4 Ag3 120.7(2) . 3_566 ?
C14 O5 Ag2 119.7(3) . . ?
C14 O6 Ag3 121.5(3) . . ?
C17 O7 Ag1 142.2(2) . 3_666 ?
C17 O7 Ag4 116.6(2) . . ?
Ag1 O7 Ag4 99.96(9) 3_666 . ?
C17 O8 Ag2 119.8(2) . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full 25.51
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max 0.850
_refine_diff_density_min -0.526
_refine_diff_density_rms 0.088
#===========================================================
# Title Section End
#===========================================================
data_729718
_database_code_depnum_ccdc_archive 'CCDC 729718'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 1'
_chemical_melting_point ?
_chemical_formula_moiety 'C18 H7 Ag5 F12 N2 O10'
_chemical_formula_sum 'C18 H7 Ag5 F12 N2 O10'
_chemical_formula_weight 1178.61
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'
F F 0.0171 0.0103 '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 Triclinic
_symmetry_space_group_name_H-M P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 10.549(5)
_cell_length_b 11.224(5)
_cell_length_c 12.845(6)
_cell_angle_alpha 100.291(8)
_cell_angle_beta 91.633(10)
_cell_angle_gamma 100.111(8)
_cell_volume 1470.4(11)
_cell_formula_units_Z 2
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 285
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Block
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.50
_exptl_crystal_size_mid 0.45
_exptl_crystal_size_min 0.40
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.662
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1104
_exptl_absorpt_coefficient_mu 3.400
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.2812
_exptl_absorpt_correction_T_max 0.3433
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 'BrukerAXS Kappa APEX2 CCD'
_diffrn_measurement_method 'Phi scan and Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 77417
_diffrn_reflns_av_R_equivalents 0.0297
_diffrn_reflns_av_sigmaI/netI 0.0106
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_theta_min 1.61
_diffrn_reflns_theta_max 26.01
_reflns_number_total 5775
_reflns_number_gt 5306
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'BrukerAXS APEX2 Suite 2.1.4'
_computing_cell_refinement 'BrukerAXS APEX2 Suite 2.1.4'
_computing_data_reduction 'BrukerAXS APEX2 Suite 2.1.4'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BrukerAXS APEX2 Suite 2.1.4'
_computing_publication_material 'BrukerAXS APEX2 Suite 2.1.4'
_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^)+(0.0253P)^2^+2.6027P] 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 SHELXL
_refine_ls_extinction_coef 0.0172(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns 5775
_refine_ls_number_parameters 470
_refine_ls_number_restraints 12
_refine_ls_R_factor_all 0.0275
_refine_ls_R_factor_gt 0.0246
_refine_ls_wR_factor_ref 0.0620
_refine_ls_wR_factor_gt 0.0598
_refine_ls_goodness_of_fit_ref 1.037
_refine_ls_restrained_S_all 1.039
_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 0.51654(3) 1.07211(3) 0.91700(2) 0.06318(11) Uani 1 1 d . . .
Ag2 Ag 0.34561(3) 0.96225(3) 0.67786(2) 0.06151(10) Uani 1 1 d . A .
Ag3 Ag 0.31557(3) 0.87405(3) 0.31805(2) 0.05663(10) Uani 1 1 d . A .
Ag4 Ag 0.12608(3) 0.96945(3) 0.50644(3) 0.05955(10) Uani 1 1 d . . .
Ag5 Ag 0.40994(3) 1.08644(2) 0.50150(2) 0.04570(9) Uani 1 1 d . . .
C1 C 0.3316(3) 0.8910(3) 0.5047(3) 0.0384(7) Uani 1 1 d . . .
C2 C 0.3031(3) 0.7802(3) 0.4878(3) 0.0380(7) Uani 1 1 d . . .
C3 C 0.2633(2) 0.64948(13) 0.47480(19) 0.0401(7) Uani 1 1 d G . .
C4 C 0.1503(2) 0.59222(18) 0.41470(19) 0.0509(9) Uani 1 1 d G . .
H4 H 0.1048 0.6377 0.3785 0.061 Uiso 1 1 calc R . .
C5 C 0.1051(2) 0.46701(18) 0.4088(2) 0.0579(10) Uani 1 1 d G . .
H5 H 0.0295 0.4287 0.3686 0.069 Uiso 1 1 calc R . .
C6 C 0.1730(2) 0.39907(13) 0.4629(2) 0.0492(8) Uani 1 1 d G . .
C7 C 0.2861(2) 0.45632(17) 0.5231(2) 0.0553(9) Uani 1 1 d G . .
H7 H 0.3315 0.4109 0.5593 0.066 Uiso 1 1 calc R . .
C8 C 0.33119(19) 0.58153(18) 0.52898(19) 0.0528(9) Uani 1 1 d G . .
H8 H 0.4068 0.6198 0.5692 0.063 Uiso 1 1 calc R . .
C9 C 0.4253(3) 1.2483(3) 0.7322(3) 0.0482(8) Uani 1 1 d . . .
C10 C 0.4117(7) 1.3636(5) 0.8101(4) 0.0947(18) Uani 1 1 d D . .
C11 C 0.3693(4) 1.1461(4) 0.2771(3) 0.0510(8) Uani 1 1 d . A .
C12 C 0.3469(8) 1.2290(6) 0.1982(5) 0.097(2) Uani 1 1 d . . .
C13 C 0.2989(4) 0.8324(4) 0.8912(3) 0.0508(8) Uani 1 1 d . B .
C14 C 0.1841(5) 0.7421(5) 0.8286(4) 0.0813(16) Uani 1 1 d . . .
C15 C 0.0242(4) 1.0809(5) 0.7150(4) 0.0651(11) Uani 1 1 d . . .
C16 C 0.0293(6) 1.1226(9) 0.8353(5) 0.121(3) Uani 1 1 d D . .
C17 C 0.2357(5) 0.6163(4) 0.1362(4) 0.0710(12) Uani 1 1 d . . .
C18 C 0.2026(8) 0.5027(6) 0.0567(5) 0.126(3) Uani 1 1 d . . .
H18A H 0.1258 0.5046 0.0157 0.188 Uiso 1 1 calc R . .
H18B H 0.1882 0.4331 0.0916 0.188 Uiso 1 1 calc R . .
H18C H 0.2723 0.4960 0.0108 0.188 Uiso 1 1 calc R . .
F1 F 0.3000(6) 1.3911(5) 0.8008(4) 0.179(3) Uani 1 1 d D . .
F2 F 0.4396(7) 1.3611(5) 0.9076(3) 0.187(3) Uani 1 1 d D . .
F3 F 0.4889(7) 1.4585(4) 0.7922(5) 0.203(3) Uani 1 1 d D . .
F4 F 0.279(2) 1.3043(17) 0.2280(13) 0.144(8) Uani 0.625(18) 1 d P A 1
F5 F 0.3152(19) 1.1671(15) 0.1026(8) 0.155(9) Uani 0.625(18) 1 d P A 1
F6 F 0.4710(12) 1.2958(9) 0.1869(12) 0.146(5) Uani 0.625(18) 1 d P A 1
F7 F 0.154(2) 0.764(2) 0.7390(17) 0.136(11) Uani 0.46(3) 1 d P B 1
F8 F 0.216(3) 0.6271(12) 0.805(2) 0.152(9) Uani 0.46(3) 1 d P B 1
F9 F 0.0876(16) 0.726(3) 0.8822(16) 0.144(12) Uani 0.46(3) 1 d P B 1
F10 F 0.1286(5) 1.1107(8) 0.8848(3) 0.210(3) Uani 1 1 d D . .
F11 F -0.0738(6) 1.0822(8) 0.8762(3) 0.214(3) Uani 1 1 d D . .
F12 F 0.0286(7) 1.2444(7) 0.8593(4) 0.206(3) Uani 1 1 d D . .
F13 F 0.390(4) 1.220(4) 0.1186(19) 0.197(19) Uani 0.375(18) 1 d P A 2
F14 F 0.349(4) 1.341(3) 0.240(3) 0.177(17) Uani 0.375(18) 1 d P A 2
F15 F 0.2058(19) 1.211(3) 0.184(3) 0.223(18) Uani 0.375(18) 1 d P A 2
F16 F 0.142(2) 0.651(2) 0.8676(16) 0.149(10) Uani 0.54(3) 1 d P B 2
F17 F 0.0821(12) 0.8031(19) 0.827(2) 0.150(7) Uani 0.54(3) 1 d P B 2
F18 F 0.200(2) 0.714(2) 0.7327(11) 0.142(10) Uani 0.54(3) 1 d P B 2
N1 N 0.1202(4) 0.2737(3) 0.4645(3) 0.0657(9) Uani 1 1 d . . .
N2 N 0.2624(4) 0.7018(4) 0.1968(3) 0.0741(10) Uani 1 1 d . . .
O1 O 0.1692(4) 0.2219(3) 0.5251(4) 0.0996(13) Uani 1 1 d . . .
O2 O 0.0254(5) 0.2259(4) 0.4125(5) 0.148(2) Uani 1 1 d . . .
O3 O 0.4264(3) 1.2580(2) 0.6393(2) 0.0577(7) Uani 1 1 d . . .
O4 O 0.4338(3) 1.1574(3) 0.7716(2) 0.0669(8) Uani 1 1 d . . .
O5 O 0.3723(4) 1.0386(3) 0.2379(2) 0.0748(9) Uani 1 1 d . . .
O6 O 0.3815(4) 1.1969(3) 0.3709(2) 0.0782(10) Uani 1 1 d . . .
O7 O 0.3495(3) 0.9172(3) 0.8475(2) 0.0599(7) Uani 1 1 d . . .
O8 O 0.3273(3) 0.8103(3) 0.9775(2) 0.0683(8) Uani 1 1 d . . .
O9 O 0.1172(3) 1.0399(3) 0.6801(2) 0.0634(7) Uani 1 1 d . . .
O10 O -0.0737(3) 1.0949(4) 0.6664(3) 0.0872(11) 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 0.0753(2) 0.0705(2) 0.03730(15) 0.01207(13) -0.01217(13) -0.00359(16)
Ag2 0.0759(2) 0.0693(2) 0.03960(16) 0.01434(13) -0.00990(13) 0.01197(16)
Ag3 0.0670(2) 0.04761(17) 0.05479(18) 0.00662(12) 0.01647(14) 0.01015(13)
Ag4 0.04418(16) 0.06242(19) 0.0737(2) 0.00539(15) 0.00209(13) 0.02181(13)
Ag5 0.05050(16) 0.02892(13) 0.05838(17) 0.01298(11) 0.00073(12) 0.00467(10)
C1 0.0380(16) 0.0275(15) 0.0490(18) 0.0071(13) 0.0018(13) 0.0042(12)
C2 0.0378(16) 0.0329(16) 0.0443(17) 0.0095(13) 0.0031(13) 0.0066(12)
C3 0.0441(17) 0.0277(15) 0.0479(18) 0.0084(13) 0.0063(14) 0.0032(12)
C4 0.054(2) 0.0362(17) 0.063(2) 0.0185(16) -0.0086(17) 0.0019(15)
C5 0.059(2) 0.0394(19) 0.069(3) 0.0146(17) -0.0173(19) -0.0095(16)
C6 0.056(2) 0.0291(16) 0.061(2) 0.0112(15) 0.0043(17) 0.0002(14)
C7 0.060(2) 0.0314(17) 0.076(3) 0.0182(17) -0.0059(19) 0.0071(15)
C8 0.052(2) 0.0326(17) 0.072(2) 0.0135(16) -0.0132(18) 0.0010(15)
C9 0.0471(19) 0.0425(18) 0.056(2) 0.0065(16) -0.0016(16) 0.0135(15)
C10 0.135(5) 0.076(4) 0.076(4) -0.007(3) 0.002(3) 0.049(4)
C11 0.049(2) 0.053(2) 0.055(2) 0.0198(18) 0.0004(16) 0.0118(16)
C12 0.154(6) 0.083(4) 0.068(3) 0.028(3) -0.001(4) 0.048(4)
C13 0.052(2) 0.056(2) 0.0411(18) 0.0110(16) -0.0022(15) 0.0003(17)
C14 0.078(3) 0.088(4) 0.067(3) 0.029(3) -0.020(3) -0.023(3)
C15 0.050(2) 0.082(3) 0.060(2) 0.009(2) 0.0011(19) 0.008(2)
C16 0.077(4) 0.207(9) 0.071(4) -0.009(5) -0.004(3) 0.036(5)
C17 0.093(3) 0.064(3) 0.054(2) 0.003(2) 0.000(2) 0.016(2)
C18 0.179(8) 0.087(4) 0.091(4) -0.027(3) -0.028(5) 0.021(5)
F1 0.187(5) 0.193(5) 0.166(4) -0.049(4) -0.013(4) 0.146(5)
F2 0.322(8) 0.178(5) 0.070(2) -0.033(3) -0.015(3) 0.136(5)
F3 0.314(9) 0.051(2) 0.211(6) -0.032(3) 0.039(5) -0.002(3)
F4 0.219(16) 0.180(18) 0.103(7) 0.075(10) 0.055(10) 0.163(15)
F5 0.26(2) 0.155(9) 0.064(6) 0.029(5) -0.043(9) 0.064(9)
F6 0.189(10) 0.096(6) 0.184(11) 0.093(7) 0.076(9) 0.033(6)
F7 0.127(16) 0.152(15) 0.109(15) 0.074(12) -0.077(13) -0.062(11)
F8 0.193(18) 0.058(6) 0.175(18) -0.027(8) -0.073(14) 0.005(7)
F9 0.069(7) 0.18(2) 0.149(15) -0.006(15) 0.024(8) -0.048(10)
F10 0.155(4) 0.411(10) 0.072(2) -0.012(4) -0.034(3) 0.140(6)
F11 0.142(4) 0.399(11) 0.076(3) 0.030(4) 0.031(3) -0.006(5)
F12 0.210(6) 0.238(7) 0.132(4) -0.084(5) -0.023(4) 0.069(6)
F13 0.33(4) 0.27(4) 0.112(18) 0.14(2) 0.15(2) 0.23(3)
F14 0.32(5) 0.102(11) 0.149(16) 0.090(11) 0.05(2) 0.09(2)
F15 0.123(13) 0.26(3) 0.33(4) 0.15(3) -0.076(18) 0.060(15)
F16 0.169(18) 0.118(12) 0.134(15) 0.066(12) -0.059(12) -0.080(11)
F17 0.064(5) 0.180(13) 0.191(16) 0.018(11) -0.039(7) 0.001(6)
F18 0.124(11) 0.178(19) 0.067(8) -0.042(10) -0.007(6) -0.055(10)
N1 0.071(2) 0.0327(16) 0.090(3) 0.0164(17) -0.001(2) -0.0047(15)
N2 0.094(3) 0.068(2) 0.056(2) -0.0002(19) 0.010(2) 0.012(2)
O1 0.100(3) 0.0479(18) 0.156(4) 0.050(2) -0.007(3) -0.0019(17)
O2 0.169(5) 0.058(2) 0.192(5) 0.049(3) -0.101(4) -0.052(3)
O3 0.0826(19) 0.0397(13) 0.0558(16) 0.0129(11) 0.0089(14) 0.0199(13)
O4 0.085(2) 0.0516(16) 0.0628(17) 0.0208(13) -0.0219(15) 0.0024(14)
O5 0.112(3) 0.0524(17) 0.0644(18) 0.0145(14) 0.0342(18) 0.0202(17)
O6 0.129(3) 0.0465(16) 0.0593(18) 0.0150(13) -0.0211(18) 0.0161(17)
O7 0.0668(17) 0.0638(17) 0.0453(14) 0.0218(12) -0.0110(12) -0.0075(13)
O8 0.0742(19) 0.082(2) 0.0420(14) 0.0241(14) -0.0099(13) -0.0138(16)
O9 0.0500(15) 0.0730(19) 0.0688(18) 0.0136(15) -0.0002(13) 0.0157(14)
O10 0.0580(18) 0.140(3) 0.0650(19) 0.001(2) 0.0009(15) 0.042(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 O8 2.182(3) 2_677 ?
Ag1 O7 2.282(3) . ?
Ag1 O4 2.450(3) . ?
Ag1 O5 2.576(3) 2_676 ?
Ag1 Ag1 2.8923(11) 2_677 ?
Ag2 C1 2.216(3) . ?
Ag2 O4 2.321(3) . ?
Ag2 O7 2.324(3) . ?
Ag2 Ag5 2.9016(10) . ?
Ag2 Ag4 3.1713(11) . ?
Ag3 N2 2.230(4) . ?
Ag3 O5 2.271(3) . ?
Ag3 C1 2.370(3) . ?
Ag3 C2 2.582(3) . ?
Ag3 Ag5 3.0417(10) . ?
Ag3 Ag4 3.3317(11) . ?
Ag4 O10 2.230(3) 2_576 ?
Ag4 O9 2.240(3) . ?
Ag4 C1 2.478(3) . ?
Ag4 Ag4 2.8687(13) 2_576 ?
Ag4 Ag5 3.0587(13) . ?
Ag5 C1 2.212(3) . ?
Ag5 O6 2.299(3) . ?
Ag5 O3 2.349(3) . ?
Ag5 C1 2.698(3) 2_676 ?
Ag5 Ag5 2.9409(11) 2_676 ?
C1 C2 1.205(4) . ?
C1 Ag5 2.698(3) 2_676 ?
C2 C3 1.432(3) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.424(3) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O3 1.218(5) . ?
C9 O4 1.233(4) . ?
C9 C10 1.519(6) . ?
C10 F1 1.277(7) . ?
C10 F3 1.282(8) . ?
C10 F2 1.285(7) . ?
C11 O5 1.228(5) . ?
C11 O6 1.230(5) . ?
C11 C12 1.532(6) . ?
C12 F13 1.126(14) . ?
C12 F4 1.218(13) . ?
C12 F14 1.27(3) . ?
C12 F5 1.300(12) . ?
C12 F6 1.415(13) . ?
C12 F15 1.47(2) . ?
C13 O8 1.219(4) . ?
C13 O7 1.240(4) . ?
C13 C14 1.536(6) . ?
C14 F16 1.236(11) . ?
C14 F18 1.241(14) . ?
C14 F9 1.250(13) . ?
C14 F7 1.263(14) . ?
C14 F17 1.374(13) . ?
C14 F8 1.376(13) . ?
C15 O9 1.218(5) . ?
C15 O10 1.239(5) . ?
C15 C16 1.529(8) . ?
C16 F10 1.249(7) . ?
C16 F11 1.268(8) . ?
C16 F12 1.349(10) . ?
C17 N2 1.110(6) . ?
C17 C18 1.466(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N1 O2 1.174(5) . ?
N1 O1 1.206(5) . ?
O5 Ag1 2.576(3) 2_676 ?
O8 Ag1 2.182(3) 2_677 ?
O10 Ag4 2.230(3) 2_576 ?
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
O8 Ag1 O7 162.77(10) 2_677 . ?
O8 Ag1 O4 117.28(11) 2_677 . ?
O7 Ag1 O4 79.38(10) . . ?
O8 Ag1 O5 105.45(13) 2_677 2_676 ?
O7 Ag1 O5 80.62(12) . 2_676 ?
O4 Ag1 O5 80.41(11) . 2_676 ?
O8 Ag1 Ag1 85.19(8) 2_677 2_677 ?
O7 Ag1 Ag1 77.58(7) . 2_677 ?
O4 Ag1 Ag1 152.48(8) . 2_677 ?
O5 Ag1 Ag1 110.21(8) 2_676 2_677 ?
C1 Ag2 O4 129.50(11) . . ?
C1 Ag2 O7 147.29(11) . . ?
O4 Ag2 O7 81.26(10) . . ?
C1 Ag2 Ag5 48.99(8) . . ?
O4 Ag2 Ag5 80.69(8) . . ?
O7 Ag2 Ag5 160.33(7) . . ?
C1 Ag2 Ag4 51.11(8) . . ?
O4 Ag2 Ag4 112.10(7) . . ?
O7 Ag2 Ag4 135.13(8) . . ?
Ag5 Ag2 Ag4 60.29(3) . . ?
N2 Ag3 O5 110.23(14) . . ?
N2 Ag3 C1 127.18(13) . . ?
O5 Ag3 C1 122.39(11) . . ?
N2 Ag3 C2 99.43(13) . . ?
O5 Ag3 C2 149.84(11) . . ?
C1 Ag3 C2 27.75(10) . . ?
N2 Ag3 Ag5 171.36(11) . . ?
O5 Ag3 Ag5 76.19(9) . . ?
C1 Ag3 Ag5 46.21(7) . . ?
C2 Ag3 Ag5 73.76(8) . . ?
N2 Ag3 Ag4 124.48(11) . . ?
O5 Ag3 Ag4 104.36(8) . . ?
C1 Ag3 Ag4 47.97(8) . . ?
C2 Ag3 Ag4 60.48(7) . . ?
Ag5 Ag3 Ag4 57.14(2) . . ?
O10 Ag4 O9 162.97(11) 2_576 . ?
O10 Ag4 C1 95.59(11) 2_576 . ?
O9 Ag4 C1 100.89(11) . . ?
O10 Ag4 Ag4 79.64(8) 2_576 2_576 ?
O9 Ag4 Ag4 83.54(7) . 2_576 ?
C1 Ag4 Ag4 172.85(7) . 2_576 ?
O10 Ag4 Ag5 100.58(10) 2_576 . ?
O9 Ag4 Ag5 94.05(8) . . ?
C1 Ag4 Ag5 45.61(7) . . ?
Ag4 Ag4 Ag5 140.25(3) 2_576 . ?
O10 Ag4 Ag2 139.66(8) 2_576 . ?
O9 Ag4 Ag2 56.83(8) . . ?
C1 Ag4 Ag2 44.10(8) . . ?
Ag4 Ag4 Ag2 140.22(3) 2_576 . ?
Ag5 Ag4 Ag2 55.48(2) . . ?
O10 Ag4 Ag3 52.30(8) 2_576 . ?
O9 Ag4 Ag3 144.73(7) . . ?
C1 Ag4 Ag3 45.25(8) . . ?
Ag4 Ag4 Ag3 131.25(3) 2_576 . ?
Ag5 Ag4 Ag3 56.65(2) . . ?
Ag2 Ag4 Ag3 88.52(4) . . ?
C1 Ag5 O6 128.73(12) . . ?
C1 Ag5 O3 128.38(11) . . ?
O6 Ag5 O3 93.84(11) . . ?
C1 Ag5 C1 107.17(9) . 2_676 ?
O6 Ag5 C1 96.74(13) . 2_676 ?
O3 Ag5 C1 92.72(10) . 2_676 ?
C1 Ag5 Ag2 49.13(9) . . ?
O6 Ag5 Ag2 157.94(11) . . ?
O3 Ag5 Ag2 80.16(7) . . ?
C1 Ag5 Ag2 104.69(7) 2_676 . ?
C1 Ag5 Ag5 61.24(9) . 2_676 ?
O6 Ag5 Ag5 125.32(10) . 2_676 ?
O3 Ag5 Ag5 120.70(7) . 2_676 ?
C1 Ag5 Ag5 45.94(7) 2_676 2_676 ?
Ag2 Ag5 Ag5 74.96(2) . 2_676 ?
C1 Ag5 Ag3 50.67(9) . . ?
O6 Ag5 Ag3 80.72(8) . . ?
O3 Ag5 Ag3 164.88(8) . . ?
C1 Ag5 Ag3 101.89(7) 2_676 . ?
Ag2 Ag5 Ag3 99.59(3) . . ?
Ag5 Ag5 Ag3 73.28(3) 2_676 . ?
C1 Ag5 Ag4 53.20(8) . . ?
O6 Ag5 Ag4 96.56(10) . . ?
O3 Ag5 Ag4 100.73(8) . . ?
C1 Ag5 Ag4 160.36(7) 2_676 . ?
Ag2 Ag5 Ag4 64.228(16) . . ?
Ag5 Ag5 Ag4 114.43(3) 2_676 . ?
Ag3 Ag5 Ag4 66.204(18) . . ?
C2 C1 Ag5 166.3(3) . . ?
C2 C1 Ag2 109.7(3) . . ?
Ag5 C1 Ag2 81.88(11) . . ?
C2 C1 Ag3 86.0(2) . . ?
Ag5 C1 Ag3 83.12(11) . . ?
Ag2 C1 Ag3 163.75(15) . . ?
C2 C1 Ag4 106.5(2) . . ?
Ag5 C1 Ag4 81.19(10) . . ?
Ag2 C1 Ag4 84.79(11) . . ?
Ag3 C1 Ag4 86.78(11) . . ?
C2 C1 Ag5 98.9(2) . 2_676 ?
Ag5 C1 Ag5 72.83(9) . 2_676 ?
Ag2 C1 Ag5 92.14(11) . 2_676 ?
Ag3 C1 Ag5 89.36(10) . 2_676 ?
Ag4 C1 Ag5 154.00(13) . 2_676 ?
C1 C2 C3 175.5(3) . . ?
C1 C2 Ag3 66.3(2) . . ?
C3 C2 Ag3 117.2(2) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 119.54(18) . . ?
C8 C3 C2 120.24(18) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 N1 119.6(2) . . ?
C7 C6 N1 120.1(2) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
O3 C9 O4 128.7(4) . . ?
O3 C9 C10 115.7(4) . . ?
O4 C9 C10 115.6(4) . . ?
F1 C10 F3 104.1(6) . . ?
F1 C10 F2 109.7(6) . . ?
F3 C10 F2 103.8(6) . . ?
F1 C10 C9 112.1(5) . . ?
F3 C10 C9 111.5(5) . . ?
F2 C10 C9 114.8(5) . . ?
O5 C11 O6 129.2(4) . . ?
O5 C11 C12 115.5(4) . . ?
O6 C11 C12 115.3(4) . . ?
F13 C12 F4 123.0(12) . . ?
F13 C12 F14 112(2) . . ?
F4 C12 F14 36.4(19) . . ?
F13 C12 F5 42(2) . . ?
F4 C12 F5 114.0(13) . . ?
F14 C12 F5 132.7(17) . . ?
F13 C12 F6 60(2) . . ?
F4 C12 F6 107.0(12) . . ?
F14 C12 F6 72.4(17) . . ?
F5 C12 F6 102.1(10) . . ?
F13 C12 F15 110(2) . . ?
F4 C12 F15 53.0(13) . . ?
F14 C12 F15 89.2(18) . . ?
F5 C12 F15 73.5(15) . . ?
F6 C12 F15 150.6(10) . . ?
F13 C12 C11 121.9(11) . . ?
F4 C12 C11 115.1(8) . . ?
F14 C12 C11 114.2(15) . . ?
F5 C12 C11 112.5(9) . . ?
F6 C12 C11 104.7(7) . . ?
F15 C12 C11 103.7(10) . . ?
O8 C13 O7 129.0(4) . . ?
O8 C13 C14 115.0(4) . . ?
O7 C13 C14 116.0(3) . . ?
F16 C14 F18 112.1(12) . . ?
F16 C14 F9 51.7(9) . . ?
F18 C14 F9 132.9(11) . . ?
F16 C14 F7 128.3(10) . . ?
F18 C14 F7 37.4(11) . . ?
F9 C14 F7 111.5(13) . . ?
F16 C14 F17 104.1(11) . . ?
F18 C14 F17 101.8(10) . . ?
F9 C14 F17 55.2(10) . . ?
F7 C14 F17 65.5(11) . . ?
F16 C14 F8 53.1(9) . . ?
F18 C14 F8 68.7(11) . . ?
F9 C14 F8 103.6(11) . . ?
F7 C14 F8 103.2(12) . . ?
F17 C14 F8 142.5(8) . . ?
F16 C14 C13 115.9(6) . . ?
F18 C14 C13 113.5(9) . . ?
F9 C14 C13 112.8(8) . . ?
F7 C14 C13 115.4(9) . . ?
F17 C14 C13 107.9(7) . . ?
F8 C14 C13 109.1(8) . . ?
O9 C15 O10 129.0(4) . . ?
O9 C15 C16 115.7(4) . . ?
O10 C15 C16 115.2(4) . . ?
F10 C16 F11 113.0(8) . . ?
F10 C16 F12 103.9(7) . . ?
F11 C16 F12 99.5(7) . . ?
F10 C16 C15 115.7(6) . . ?
F11 C16 C15 113.2(6) . . ?
F12 C16 C15 109.8(7) . . ?
N2 C17 C18 179.0(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 N1 O1 121.6(4) . . ?
O2 N1 C6 119.5(4) . . ?
O1 N1 C6 118.7(3) . . ?
C17 N2 Ag3 179.7(5) . . ?
C9 O3 Ag5 122.3(2) . . ?
C9 O4 Ag2 119.4(2) . . ?
C9 O4 Ag1 148.7(3) . . ?
Ag2 O4 Ag1 91.84(10) . . ?
C11 O5 Ag3 125.5(3) . . ?
C11 O5 Ag1 135.9(3) . 2_676 ?
Ag3 O5 Ag1 96.88(11) . 2_676 ?
C11 O6 Ag5 120.4(3) . . ?
C13 O7 Ag1 126.3(2) . . ?
C13 O7 Ag2 136.7(2) . . ?
Ag1 O7 Ag2 96.24(10) . . ?
C13 O8 Ag1 121.9(3) . 2_677 ?
C15 O9 Ag4 121.3(3) . . ?
C15 O10 Ag4 126.2(3) . 2_576 ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full 26.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 0.675
_refine_diff_density_min -0.650
_refine_diff_density_rms 0.069
#===END
data_729719
_database_code_depnum_ccdc_archive 'CCDC 729719'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 8'
_chemical_melting_point ?
_chemical_formula_moiety 'C19 H11 Ag4 F9 N3 O8'
_chemical_formula_sum 'C19 H11 Ag4 F9 N3 O8'
_chemical_formula_weight 1011.79
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'
F F 0.0171 0.0103 '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 Triclinic
_symmetry_space_group_name_H-M P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 10.3159(8)
_cell_length_b 11.0201(8)
_cell_length_c 12.7685(9)
_cell_angle_alpha 107.8390(10)
_cell_angle_beta 93.4210(10)
_cell_angle_gamma 96.3040(10)
_cell_volume 1366.71(17)
_cell_formula_units_Z 2
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 335
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Block
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.44
_exptl_crystal_size_mid 0.35
_exptl_crystal_size_min 0.30
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.459
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 958
_exptl_absorpt_coefficient_mu 2.934
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.3585
_exptl_absorpt_correction_T_max 0.4731
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 'BrukerAXS Kappa APEX2 CCD'
_diffrn_measurement_method 'Omega scan and Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 42251
_diffrn_reflns_av_R_equivalents 0.0247
_diffrn_reflns_av_sigmaI/netI 0.0129
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_theta_min 2.00
_diffrn_reflns_theta_max 25.51
_reflns_number_total 5104
_reflns_number_gt 4800
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'BrukerAXS APEX2 Suite 2.1.4'
_computing_cell_refinement 'BrukerAXS APEX2 Suite 2.1.4'
_computing_data_reduction 'BrukerAXS APEX2 Suite 2.1.4'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BrukerAXS APEX2 Suite 2.1.4'
_computing_publication_material 'BrukerAXS APEX2 Suite 2.1.4'
_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^)+(0.0121P)^2^+2.3897P] 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 5104
_refine_ls_number_parameters 405
_refine_ls_number_restraints 24
_refine_ls_R_factor_all 0.0203
_refine_ls_R_factor_gt 0.0185
_refine_ls_wR_factor_ref 0.0420
_refine_ls_wR_factor_gt 0.0411
_refine_ls_goodness_of_fit_ref 1.051
_refine_ls_restrained_S_all 1.054
_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 0.62224(2) 0.51594(2) 0.299486(17) 0.03022(6) Uani 1 1 d . . .
Ag2 Ag 0.59883(2) 0.413856(17) 0.493601(16) 0.02490(5) Uani 1 1 d . . .
Ag3 Ag 0.66170(2) 0.634838(19) 0.680169(16) 0.02830(5) Uani 1 1 d . . .
Ag4 Ag 0.87635(2) 0.54782(2) 0.512202(19) 0.03694(6) Uani 1 1 d . . .
C1 C 0.6574(2) 0.6147(2) 0.4968(2) 0.0228(5) Uani 1 1 d . . .
C2 C 0.6934(2) 0.7048(2) 0.4651(2) 0.0243(5) Uani 1 1 d . . .
C3 C 0.74395(16) 0.82274(12) 0.44639(15) 0.0258(5) Uani 1 1 d G . .
C4 C 0.84317(17) 0.82276(12) 0.37736(14) 0.0312(6) Uani 1 1 d G . .
H4 H 0.8710 0.7457 0.3382 0.037 Uiso 1 1 calc R . .
C5 C 0.90075(16) 0.93801(16) 0.36685(15) 0.0353(6) Uani 1 1 d G . .
H5 H 0.9671 0.9380 0.3207 0.042 Uiso 1 1 calc R . .
C6 C 0.85910(18) 1.05324(12) 0.42536(16) 0.0332(6) Uani 1 1 d G . .
C7 C 0.75988(18) 1.05322(12) 0.49438(15) 0.0366(7) Uani 1 1 d G . .
H7 H 0.7320 1.1303 0.5335 0.044 Uiso 1 1 calc R . .
C8 C 0.70230(16) 0.93797(15) 0.50490(14) 0.0337(6) Uani 1 1 d G . .
H8 H 0.6359 0.9380 0.5511 0.040 Uiso 1 1 calc R . .
C15 C 0.8005(3) 0.9286(3) 0.8416(2) 0.0345(6) Uani 1 1 d . . .
C16 C 0.8757(3) 1.0527(3) 0.9062(3) 0.0434(8) Uani 1 1 d . . .
H9 H 0.8251 1.0972 0.9642 0.052 Uiso 1 1 calc R . .
H10 H 0.8911 1.1054 0.8585 0.052 Uiso 1 1 calc R . .
C17 C 1.0081(3) 1.0349(3) 0.9583(3) 0.0436(8) Uani 1 1 d . . .
H11 H 1.0568 0.9871 0.9003 0.052 Uiso 1 1 calc R . .
H12 H 1.0588 1.1187 0.9938 0.052 Uiso 1 1 calc R . .
C18 C 0.6238(3) 0.6444(3) 0.0921(2) 0.0387(7) Uani 1 1 d . . .
C19 C 0.6188(5) 0.7013(3) 0.0036(3) 0.0606(11) Uani 1 1 d . . .
H13 H 0.6634 0.6534 -0.0561 0.091 Uiso 1 1 calc R . .
H14 H 0.6607 0.7888 0.0308 0.091 Uiso 1 1 calc R . .
H15 H 0.5291 0.6995 -0.0222 0.091 Uiso 1 1 calc R . .
C20 C 0.6618(3) 0.3742(3) 0.7226(2) 0.0296(6) Uani 1 1 d . . .
C21 C 0.7130(4) 0.2962(3) 0.7944(3) 0.0487(8) Uani 1 1 d D . .
C22 C 0.5979(3) 0.2182(3) 0.2626(2) 0.0318(6) Uani 1 1 d . A .
C23 C 0.6115(4) 0.0861(3) 0.1796(3) 0.0488(9) Uani 1 1 d D . .
C24 C 0.9705(3) 0.4520(2) 0.2754(2) 0.0288(6) Uani 1 1 d . . .
C25 C 0.9463(3) 0.4186(3) 0.1495(3) 0.0460(8) Uani 1 1 d D . .
F1 F 0.6537(3) 0.1790(3) 0.7661(2) 0.1013(11) Uani 1 1 d D . .
F2 F 0.7029(4) 0.3466(3) 0.8994(2) 0.1101(12) Uani 1 1 d D . .
F3 F 0.8378(3) 0.2854(3) 0.7831(3) 0.0993(10) Uani 1 1 d D . .
F4 F 0.7255(7) 0.0525(8) 0.1977(4) 0.099(3) Uani 0.712(11) 1 d PD A 1
F5 F 0.5174(8) 0.0037(5) 0.1754(8) 0.115(4) Uani 0.712(11) 1 d PD A 1
F6 F 0.6155(8) 0.0922(4) 0.0752(3) 0.0734(18) Uani 0.712(11) 1 d PD A 1
F7 F 0.5067(17) 0.0324(19) 0.1163(16) 0.127(12) Uani 0.288(11) 1 d PD A 2
F8 F 0.702(2) 0.0681(16) 0.133(3) 0.167(15) Uani 0.288(11) 1 d PD A 2
F9 F 0.614(2) -0.0106(9) 0.2338(9) 0.093(7) Uani 0.288(11) 1 d PD A 2
F10 F 0.9162(3) 0.5183(3) 0.12068(19) 0.0775(7) Uani 1 1 d D . .
F11 F 1.0477(3) 0.3798(3) 0.09675(18) 0.0813(8) Uani 1 1 d D . .
F12 F 0.8465(3) 0.3264(3) 0.10942(19) 0.0939(10) Uani 1 1 d D . .
N1 N 0.9259(3) 1.1724(3) 0.4201(3) 0.0458(7) Uani 1 1 d . . .
N2 N 0.7461(3) 0.8313(3) 0.7923(2) 0.0421(6) Uani 1 1 d . . .
N3 N 0.6283(3) 0.5995(3) 0.1606(2) 0.0453(7) Uani 1 1 d . . .
O1 O 0.9108(3) 1.2714(2) 0.4915(2) 0.0557(7) Uani 1 1 d . . .
O2 O 0.9973(3) 1.1688(3) 0.3466(3) 0.0761(9) Uani 1 1 d . . .
O3 O 0.6412(2) 0.31314(18) 0.62289(16) 0.0367(5) Uani 1 1 d . . .
O4 O 0.6497(2) 0.48687(19) 0.77302(16) 0.0363(5) Uani 1 1 d . . .
O5 O 0.5606(2) 0.29760(19) 0.22110(16) 0.0371(5) Uani 1 1 d . . .
O6 O 0.6240(2) 0.2270(2) 0.36044(17) 0.0457(6) Uani 1 1 d . . .
O7 O 0.8752(2) 0.4866(2) 0.32651(17) 0.0443(5) Uani 1 1 d . . .
O8 O 1.0802(2) 0.4421(2) 0.31264(18) 0.0390(5) 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 0.03060(11) 0.03392(11) 0.02674(11) 0.01336(9) -0.00362(8) -0.00075(9)
Ag2 0.03104(11) 0.01780(9) 0.02633(10) 0.00810(7) 0.00097(8) 0.00294(7)
Ag3 0.03224(11) 0.02624(10) 0.02419(10) 0.00485(8) 0.00227(8) 0.00384(8)
Ag4 0.02377(11) 0.05202(14) 0.04103(13) 0.02082(11) 0.00211(9) 0.01326(9)
C1 0.0209(12) 0.0216(12) 0.0271(13) 0.0099(10) 0.0017(10) 0.0018(10)
C2 0.0218(12) 0.0245(13) 0.0265(13) 0.0073(11) 0.0006(10) 0.0056(10)
C3 0.0266(13) 0.0226(13) 0.0300(13) 0.0123(11) -0.0014(11) 0.0018(10)
C4 0.0332(15) 0.0238(13) 0.0377(15) 0.0113(12) 0.0056(12) 0.0036(11)
C5 0.0337(16) 0.0332(15) 0.0417(16) 0.0175(13) 0.0065(13) -0.0012(12)
C6 0.0341(15) 0.0253(14) 0.0420(16) 0.0182(12) -0.0069(12) -0.0047(11)
C7 0.0460(18) 0.0187(13) 0.0459(17) 0.0112(12) 0.0017(14) 0.0061(12)
C8 0.0366(16) 0.0250(14) 0.0437(17) 0.0148(12) 0.0104(13) 0.0070(12)
C15 0.0324(15) 0.0336(16) 0.0347(15) 0.0066(13) -0.0018(12) 0.0078(13)
C16 0.0469(19) 0.0259(15) 0.0503(19) 0.0066(14) -0.0142(15) 0.0008(13)
C17 0.0399(18) 0.0364(17) 0.0477(19) 0.0078(14) -0.0044(14) -0.0033(14)
C18 0.0484(19) 0.0392(17) 0.0280(15) 0.0117(13) 0.0012(13) 0.0016(14)
C19 0.114(4) 0.043(2) 0.0286(17) 0.0168(15) 0.0088(19) 0.010(2)
C20 0.0265(14) 0.0354(16) 0.0333(15) 0.0192(13) 0.0043(11) 0.0062(11)
C21 0.058(2) 0.051(2) 0.047(2) 0.0294(17) -0.0036(16) 0.0096(17)
C22 0.0251(14) 0.0317(15) 0.0334(15) 0.0018(12) 0.0007(11) 0.0077(11)
C23 0.053(2) 0.045(2) 0.0398(18) -0.0028(15) -0.0021(16) 0.0183(17)
C24 0.0271(14) 0.0217(13) 0.0357(15) 0.0073(11) 0.0027(12) 0.0011(11)
C25 0.0440(19) 0.051(2) 0.0367(17) 0.0046(15) 0.0037(14) 0.0062(15)
F1 0.140(3) 0.0686(17) 0.109(2) 0.0700(17) -0.0391(19) -0.0221(17)
F2 0.190(3) 0.122(2) 0.0410(13) 0.0433(15) 0.0038(17) 0.071(2)
F3 0.0618(16) 0.132(3) 0.149(3) 0.103(2) 0.0030(17) 0.0386(16)
F4 0.105(5) 0.119(5) 0.054(3) -0.021(3) -0.012(3) 0.092(4)
F5 0.120(7) 0.033(2) 0.159(8) -0.021(4) 0.080(6) -0.026(3)
F6 0.108(5) 0.065(2) 0.0332(18) -0.0076(15) 0.009(2) 0.020(3)
F7 0.108(16) 0.092(13) 0.114(14) -0.063(10) -0.072(14) 0.056(12)
F8 0.108(16) 0.094(12) 0.22(3) -0.072(16) 0.134(18) -0.026(11)
F9 0.169(17) 0.039(5) 0.056(6) -0.011(4) -0.030(8) 0.042(7)
F10 0.105(2) 0.0913(18) 0.0494(13) 0.0347(13) 0.0062(13) 0.0327(15)
F11 0.0745(16) 0.125(2) 0.0434(12) 0.0124(13) 0.0211(11) 0.0419(16)
F12 0.097(2) 0.102(2) 0.0468(13) -0.0080(13) -0.0073(13) -0.0424(17)
N1 0.0468(17) 0.0302(15) 0.0616(18) 0.0234(14) -0.0097(14) -0.0073(12)
N2 0.0405(15) 0.0368(15) 0.0402(14) 0.0018(12) -0.0035(12) 0.0023(12)
N3 0.0429(16) 0.0590(18) 0.0400(15) 0.0270(14) 0.0002(12) 0.0008(13)
O1 0.0635(16) 0.0261(12) 0.0749(17) 0.0187(12) -0.0086(13) -0.0057(11)
O2 0.087(2) 0.0501(16) 0.098(2) 0.0376(16) 0.0316(19) -0.0158(15)
O3 0.0545(13) 0.0262(10) 0.0317(11) 0.0115(8) -0.0033(9) 0.0122(9)
O4 0.0474(12) 0.0333(11) 0.0302(10) 0.0116(9) 0.0094(9) 0.0071(9)
O5 0.0395(12) 0.0371(11) 0.0315(11) 0.0089(9) -0.0059(9) 0.0028(9)
O6 0.0757(17) 0.0312(11) 0.0290(11) 0.0036(9) -0.0015(10) 0.0226(11)
O7 0.0292(11) 0.0649(15) 0.0341(11) 0.0061(10) 0.0008(9) 0.0161(10)
O8 0.0307(11) 0.0499(13) 0.0442(12) 0.0227(10) 0.0097(9) 0.0131(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 N3 2.235(3) . ?
Ag1 O5 2.304(2) . ?
Ag1 C1 2.406(3) . ?
Ag1 C2 2.474(3) . ?
Ag1 Ag2 3.0311(3) . ?
Ag1 Ag3 3.2702(4) 2_666 ?
Ag2 C1 2.217(2) . ?
Ag2 O6 2.285(2) . ?
Ag2 O3 2.3003(18) . ?
Ag2 C1 2.642(2) 2_666 ?
Ag2 Ag3 2.8179(3) . ?
Ag2 Ag2 2.9137(4) 2_666 ?
Ag2 Ag4 3.0344(4) . ?
Ag2 Ag3 3.2675(3) 2_666 ?
Ag3 N2 2.243(3) . ?
Ag3 C1 2.280(2) . ?
Ag3 O4 2.2885(19) . ?
Ag3 Ag4 3.1930(3) . ?
Ag3 Ag2 3.2675(3) 2_666 ?
Ag3 Ag1 3.2702(4) 2_666 ?
Ag4 O8 2.221(2) 2_766 ?
Ag4 O7 2.256(2) . ?
Ag4 C1 2.467(2) . ?
Ag4 Ag4 2.8636(5) 2_766 ?
C1 C2 1.213(4) . ?
C1 Ag2 2.642(2) 2_666 ?
C2 C3 1.440(3) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.437(3) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C15 N2 1.129(4) . ?
C15 C16 1.466(4) . ?
C16 C17 1.542(4) . ?
C16 H9 0.9700 . ?
C16 H10 0.9700 . ?
C17 C17 1.500(6) 2_777 ?
C17 H11 0.9700 . ?
C17 H12 0.9700 . ?
C18 N3 1.130(4) . ?
C18 C19 1.452(4) . ?
C19 H13 0.9600 . ?
C19 H14 0.9600 . ?
C19 H15 0.9600 . ?
C20 O4 1.235(3) . ?
C20 O3 1.237(3) . ?
C20 C21 1.544(4) . ?
C21 F1 1.298(4) . ?
C21 F2 1.301(4) . ?
C21 F3 1.318(4) . ?
C22 O6 1.234(3) . ?
C22 O5 1.236(3) . ?
C22 C23 1.542(4) . ?
C23 F8 1.144(11) . ?
C23 F5 1.241(6) . ?
C23 F7 1.279(12) . ?
C23 F4 1.299(6) . ?
C23 F6 1.358(5) . ?
C23 F9 1.439(11) . ?
C24 O8 1.231(3) . ?
C24 O7 1.242(3) . ?
C24 C25 1.534(4) . ?
C25 F11 1.318(4) . ?
C25 F12 1.320(4) . ?
C25 F10 1.322(4) . ?
N1 O2 1.221(4) . ?
N1 O1 1.221(4) . ?
O8 Ag4 2.221(2) 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
N3 Ag1 O5 106.81(9) . . ?
N3 Ag1 C1 131.68(10) . . ?
O5 Ag1 C1 121.44(8) . . ?
N3 Ag1 C2 103.28(10) . . ?
O5 Ag1 C2 149.86(8) . . ?
C1 Ag1 C2 28.74(8) . . ?
N3 Ag1 Ag2 175.96(8) . . ?
O5 Ag1 Ag2 75.07(5) . . ?
C1 Ag1 Ag2 46.38(6) . . ?
C2 Ag1 Ag2 75.03(6) . . ?
N3 Ag1 Ag3 115.55(7) . 2_666 ?
O5 Ag1 Ag3 55.87(5) . 2_666 ?
C1 Ag1 Ag3 91.23(6) . 2_666 ?
C2 Ag1 Ag3 111.66(6) . 2_666 ?
Ag2 Ag1 Ag3 62.334(7) . 2_666 ?
C1 Ag2 O6 128.56(9) . . ?
C1 Ag2 O3 130.68(8) . . ?
O6 Ag2 O3 87.78(7) . . ?
C1 Ag2 C1 106.89(7) . 2_666 ?
O6 Ag2 C1 101.37(9) . 2_666 ?
O3 Ag2 C1 94.27(8) . 2_666 ?
C1 Ag2 Ag3 52.21(6) . . ?
O6 Ag2 Ag3 159.18(6) . . ?
O3 Ag2 Ag3 81.77(5) . . ?
C1 Ag2 Ag3 97.34(6) 2_666 . ?
C1 Ag2 Ag2 60.17(6) . 2_666 ?
O6 Ag2 Ag2 130.77(6) . 2_666 ?
O3 Ag2 Ag2 124.30(5) . 2_666 ?
C1 Ag2 Ag2 46.72(5) 2_666 2_666 ?
Ag3 Ag2 Ag2 69.491(9) . 2_666 ?
C1 Ag2 Ag1 51.79(6) . . ?
O6 Ag2 Ag1 81.12(5) . . ?
O3 Ag2 Ag1 161.98(6) . . ?
C1 Ag2 Ag1 101.78(5) 2_666 . ?
Ag3 Ag2 Ag1 103.979(10) . . ?
Ag2 Ag2 Ag1 73.410(9) 2_666 . ?
C1 Ag2 Ag4 53.33(6) . . ?
O6 Ag2 Ag4 97.37(7) . . ?
O3 Ag2 Ag4 95.52(6) . . ?
C1 Ag2 Ag4 159.14(5) 2_666 . ?
Ag3 Ag2 Ag4 66.011(8) . . ?
Ag2 Ag2 Ag4 113.131(12) 2_666 . ?
Ag1 Ag2 Ag4 72.082(7) . . ?
C1 Ag2 Ag3 94.87(6) . 2_666 ?
O6 Ag2 Ag3 77.07(6) . 2_666 ?
O3 Ag2 Ag3 128.75(6) . 2_666 ?
C1 Ag2 Ag3 43.82(5) 2_666 2_666 ?
Ag3 Ag2 Ag3 123.365(8) . 2_666 ?
Ag2 Ag2 Ag3 53.874(8) 2_666 2_666 ?
Ag1 Ag2 Ag3 62.423(7) . 2_666 ?
Ag4 Ag2 Ag3 134.499(9) . 2_666 ?
N2 Ag3 C1 113.79(10) . . ?
N2 Ag3 O4 111.45(9) . . ?
C1 Ag3 O4 132.46(8) . . ?
N2 Ag3 Ag2 162.62(7) . . ?
C1 Ag3 Ag2 50.20(6) . . ?
O4 Ag3 Ag2 82.87(5) . . ?
N2 Ag3 Ag4 105.28(7) . . ?
C1 Ag3 Ag4 50.27(6) . . ?
O4 Ag3 Ag4 103.97(5) . . ?
Ag2 Ag3 Ag4 60.255(8) . . ?
N2 Ag3 Ag2 122.48(7) . 2_666 ?
C1 Ag3 Ag2 53.34(6) . 2_666 ?
O4 Ag3 Ag2 110.77(5) . 2_666 ?
Ag2 Ag3 Ag2 56.635(8) . 2_666 ?
Ag4 Ag3 Ag2 100.413(9) . 2_666 ?
N2 Ag3 Ag1 124.24(7) . 2_666 ?
C1 Ag3 Ag1 103.74(6) . 2_666 ?
O4 Ag3 Ag1 59.72(5) . 2_666 ?
Ag2 Ag3 Ag1 70.997(7) . 2_666 ?
Ag4 Ag3 Ag1 130.480(9) . 2_666 ?
Ag2 Ag3 Ag1 55.242(7) 2_666 2_666 ?
O8 Ag4 O7 161.13(8) 2_766 . ?
O8 Ag4 C1 106.64(8) 2_766 . ?
O7 Ag4 C1 89.96(8) . . ?
O8 Ag4 Ag4 83.23(5) 2_766 2_766 ?
O7 Ag4 Ag4 79.86(5) . 2_766 ?
C1 Ag4 Ag4 169.74(6) . 2_766 ?
O8 Ag4 Ag2 93.93(5) 2_766 . ?
O7 Ag4 Ag2 91.22(6) . . ?
C1 Ag4 Ag2 46.11(6) . . ?
Ag4 Ag4 Ag2 132.103(15) 2_766 . ?
O8 Ag4 Ag3 61.35(5) 2_766 . ?
O7 Ag4 Ag3 134.38(5) . . ?
C1 Ag4 Ag3 45.29(6) . . ?
Ag4 Ag4 Ag3 144.419(13) 2_766 . ?
Ag2 Ag4 Ag3 53.734(7) . . ?
C2 C1 Ag2 159.9(2) . . ?
C2 C1 Ag3 121.9(2) . . ?
Ag2 C1 Ag3 77.59(8) . . ?
C2 C1 Ag1 78.76(17) . . ?
Ag2 C1 Ag1 81.83(8) . . ?
Ag3 C1 Ag1 159.33(12) . . ?
C2 C1 Ag4 95.54(18) . . ?
Ag2 C1 Ag4 80.56(8) . . ?
Ag3 C1 Ag4 84.44(8) . . ?
Ag1 C1 Ag4 94.15(9) . . ?
C2 C1 Ag2 111.74(19) . 2_666 ?
Ag2 C1 Ag2 73.11(7) . 2_666 ?
Ag3 C1 Ag2 82.84(8) . 2_666 ?
Ag1 C1 Ag2 89.39(8) . 2_666 ?
Ag4 C1 Ag2 152.65(11) . 2_666 ?
C1 C2 C3 170.4(3) . . ?
C1 C2 Ag1 72.51(17) . . ?
C3 C2 Ag1 116.94(16) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 119.67(14) . . ?
C8 C3 C2 120.07(14) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 120.44(18) . . ?
C5 C6 N1 119.40(18) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
N2 C15 C16 177.8(3) . . ?
C15 C16 C17 111.4(3) . . ?
C15 C16 H9 109.3 . . ?
C17 C16 H9 109.3 . . ?
C15 C16 H10 109.3 . . ?
C17 C16 H10 109.3 . . ?
H9 C16 H10 108.0 . . ?
C17 C17 C16 112.4(3) 2_777 . ?
C17 C17 H11 109.1 2_777 . ?
C16 C17 H11 109.1 . . ?
C17 C17 H12 109.1 2_777 . ?
C16 C17 H12 109.1 . . ?
H11 C17 H12 107.9 . . ?
N3 C18 C19 179.6(4) . . ?
C18 C19 H13 109.5 . . ?
C18 C19 H14 109.5 . . ?
H13 C19 H14 109.5 . . ?
C18 C19 H15 109.5 . . ?
H13 C19 H15 109.5 . . ?
H14 C19 H15 109.5 . . ?
O4 C20 O3 130.5(3) . . ?
O4 C20 C21 115.5(3) . . ?
O3 C20 C21 114.0(3) . . ?
F1 C21 F2 106.4(3) . . ?
F1 C21 F3 105.4(3) . . ?
F2 C21 F3 107.1(3) . . ?
F1 C21 C20 113.1(3) . . ?
F2 C21 C20 113.9(3) . . ?
F3 C21 C20 110.4(3) . . ?
O6 C22 O5 130.1(3) . . ?
O6 C22 C23 114.6(3) . . ?
O5 C22 C23 115.3(3) . . ?
F8 C23 F5 125.5(8) . . ?
F8 C23 F7 110.9(15) . . ?
F5 C23 F7 42.2(10) . . ?
F8 C23 F4 44(2) . . ?
F5 C23 F4 114.4(6) . . ?
F7 C23 F4 135.5(8) . . ?
F8 C23 F6 58(2) . . ?
F5 C23 F6 105.9(5) . . ?
F7 C23 F6 66.4(12) . . ?
F4 C23 F6 101.6(4) . . ?
F8 C23 F9 99.1(15) . . ?
F5 C23 F9 55.7(7) . . ?
F7 C23 F9 95.5(11) . . ?
F4 C23 F9 63.6(8) . . ?
F6 C23 F9 137.3(5) . . ?
F8 C23 C22 122.2(7) . . ?
F5 C23 C22 112.2(4) . . ?
F7 C23 C22 113.6(7) . . ?
F4 C23 C22 110.7(4) . . ?
F6 C23 C22 111.5(3) . . ?
F9 C23 C22 111.2(5) . . ?
O8 C24 O7 128.6(3) . . ?
O8 C24 C25 116.7(3) . . ?
O7 C24 C25 114.7(2) . . ?
F11 C25 F12 107.3(3) . . ?
F11 C25 F10 106.6(3) . . ?
F12 C25 F10 106.4(3) . . ?
F11 C25 C24 113.7(3) . . ?
F12 C25 C24 110.8(3) . . ?
F10 C25 C24 111.6(3) . . ?
O2 N1 O1 123.7(3) . . ?
O2 N1 C6 118.4(3) . . ?
O1 N1 C6 118.0(3) . . ?
C15 N2 Ag3 172.1(3) . . ?
C18 N3 Ag1 175.6(3) . . ?
C20 O3 Ag2 121.34(17) . . ?
C20 O4 Ag3 118.95(17) . . ?
C22 O5 Ag1 122.65(18) . . ?
C22 O6 Ag2 118.64(18) . . ?
C24 O7 Ag4 124.56(18) . . ?
C24 O8 Ag4 121.89(19) . 2_766 ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full 25.51
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max 0.702
_refine_diff_density_min -0.938
_refine_diff_density_rms 0.068
#===END
data_729720
_database_code_depnum_ccdc_archive 'CCDC 729720'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 3'
_chemical_melting_point ?
_chemical_formula_moiety 'C36 H18 Ag7 F12 N5 O14'
_chemical_formula_sum 'C36 H18 Ag7 F12 N5 O14'
_chemical_formula_weight 1727.64
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'
F F 0.0171 0.0103 '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 12.4567(11)
_cell_length_b 23.258(2)
_cell_length_c 16.2432(14)
_cell_angle_alpha 90.00
_cell_angle_beta 93.404(2)
_cell_angle_gamma 90.00
_cell_volume 4697.7(7)
_cell_formula_units_Z 4
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 499
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Needle
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.43
_exptl_crystal_size_mid 0.40
_exptl_crystal_size_min 0.37
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.443
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 3272
_exptl_absorpt_coefficient_mu 2.973
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.723464
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 'Kappa Duo APEX2 CCD'
_diffrn_measurement_method 'Omega scan and Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 164974
_diffrn_reflns_av_R_equivalents 0.0293
_diffrn_reflns_av_sigmaI/netI 0.0090
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -27
_diffrn_reflns_limit_k_max 27
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_theta_min 1.53
_diffrn_reflns_theta_max 25.00
_reflns_number_total 8282
_reflns_number_gt 6579
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'APEX2 Suite 2.1.4'
_computing_cell_refinement 'APEX2 Suite 2.1.4'
_computing_data_reduction 'APEX2 Suite 2.1.4'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'APEX2 Suite 2.1.4'
_computing_publication_material 'APEX2 Suite 2.1.4'
_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^)+(0.0324P)^2^+15.9524P] 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 SHELXL
_refine_ls_extinction_coef 0.00097(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns 8282
_refine_ls_number_parameters 693
_refine_ls_number_restraints 44
_refine_ls_R_factor_all 0.0472
_refine_ls_R_factor_gt 0.0349
_refine_ls_wR_factor_ref 0.0975
_refine_ls_wR_factor_gt 0.0828
_refine_ls_goodness_of_fit_ref 1.108
_refine_ls_restrained_S_all 1.110
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.74954(4) 1.025100(17) 1.00396(3) 0.05286(13) Uani 1 1 d . . .
Ag2 Ag 0.65736(3) 0.951322(17) 1.12605(3) 0.05175(13) Uani 1 1 d . A .
Ag3 Ag 0.84022(3) 0.951866(18) 0.87815(3) 0.05110(13) Uani 1 1 d . B .
Ag4 Ag 0.5000 1.0000 1.0000 0.06018(17) Uani 1 2 d S . .
Ag5 Ag 1.0000 1.0000 1.0000 0.06020(18) Uani 1 2 d S . .
Ag6 Ag 0.59296(4) 0.984118(19) 0.84622(3) 0.05988(14) Uani 1 1 d . . .
Ag7 Ag 0.91228(4) 0.980859(19) 1.15517(3) 0.06223(14) Uani 1 1 d . . .
Ag8 Ag 0.83725(5) 1.00817(4) 0.65709(4) 0.1030(2) Uani 1 1 d . . .
C1 C 1.0341(4) 0.9436(2) 0.8982(3) 0.0455(12) Uani 1 1 d . . .
C2 C 1.0281(4) 0.8914(2) 0.8988(3) 0.0423(11) Uani 1 1 d . . .
C3 C 1.0272(3) 0.83010(9) 0.9004(2) 0.0418(11) Uani 1 1 d G . .
C4 C 0.9608(3) 0.79991(13) 0.84373(19) 0.0501(12) Uani 1 1 d G . .
H4 H 0.9154 0.8197 0.8061 0.060 Uiso 1 1 calc R . .
C5 C 0.9623(3) 0.74015(12) 0.8434(2) 0.0554(14) Uani 1 1 d G . .
H5 H 0.9179 0.7200 0.8055 0.066 Uiso 1 1 calc R . .
C6 C 1.0302(3) 0.71059(9) 0.8997(2) 0.0535(13) Uani 1 1 d G . .
C7 C 1.0966(3) 0.74078(13) 0.9563(2) 0.0565(14) Uani 1 1 d G . .
H7 H 1.1420 0.7210 0.9940 0.068 Uiso 1 1 calc R . .
C8 C 1.0951(3) 0.80054(13) 0.95664(19) 0.0507(13) Uani 1 1 d G . .
H8 H 1.1395 0.8207 0.9945 0.061 Uiso 1 1 calc R . .
C9 C 0.7465(4) 0.9343(2) 0.9990(3) 0.0506(13) Uani 1 1 d . . .
C10 C 0.7454(4) 0.8828(2) 0.9965(3) 0.0458(12) Uani 1 1 d . . .
C11 C 0.7459(3) 0.82104(10) 0.9934(2) 0.0453(12) Uani 1 1 d G . .
C12 C 0.6675(3) 0.79212(13) 0.9450(2) 0.0534(13) Uani 1 1 d G . .
H12 H 0.6154 0.8127 0.9141 0.064 Uiso 1 1 calc R . .
C13 C 0.6670(3) 0.73238(13) 0.9429(2) 0.0595(15) Uani 1 1 d G . .
H13 H 0.6146 0.7130 0.9105 0.071 Uiso 1 1 calc R . .
C14 C 0.7449(3) 0.70155(10) 0.9891(2) 0.0586(15) Uani 1 1 d G . .
C15 C 0.8232(3) 0.73047(13) 1.0375(2) 0.0600(15) Uani 1 1 d G . .
H15 H 0.8754 0.7098 1.0684 0.072 Uiso 1 1 calc R . .
C16 C 0.8237(2) 0.79022(13) 1.0396(2) 0.0541(13) Uani 1 1 d G . .
H16 H 0.8762 0.8096 1.0720 0.065 Uiso 1 1 calc R . .
C17 C 0.4643(4) 0.9420(2) 1.0990(3) 0.0431(11) Uani 1 1 d . . .
C18 C 0.4703(4) 0.8899(2) 1.0954(3) 0.0438(11) Uani 1 1 d . . .
C19 C 0.4711(3) 0.82832(10) 1.0904(2) 0.0429(11) Uani 1 1 d G . .
C20 C 0.4010(3) 0.79986(14) 1.0344(2) 0.0549(13) Uani 1 1 d G . .
H20 H 0.3550 0.8208 0.9986 0.066 Uiso 1 1 calc R . .
C21 C 0.3998(3) 0.74013(14) 1.0320(2) 0.0631(15) Uani 1 1 d G . .
H21 H 0.3529 0.7211 0.9945 0.076 Uiso 1 1 calc R . .
C22 C 0.4686(3) 0.70885(10) 1.0855(3) 0.0662(16) Uani 1 1 d G . .
C23 C 0.5387(3) 0.73730(13) 1.1415(2) 0.0664(16) Uani 1 1 d G . .
H23 H 0.5847 0.7164 1.1773 0.080 Uiso 1 1 calc R . .
C24 C 0.5399(3) 0.79704(13) 1.1439(2) 0.0526(13) Uani 1 1 d G . .
H24 H 0.5868 0.8161 1.1814 0.063 Uiso 1 1 calc R . .
C25 C 0.5828(6) 0.9900(3) 0.6218(5) 0.077(2) Uani 1 1 d . . .
C26 C 0.4680(6) 0.9823(4) 0.6147(6) 0.112(3) Uani 1 1 d . . .
H25 H 0.4514 0.9444 0.5944 0.167 Uiso 1 1 calc R . .
H26 H 0.4365 1.0103 0.5772 0.167 Uiso 1 1 calc R . .
H27 H 0.4395 0.9871 0.6679 0.167 Uiso 1 1 calc R . .
C27 C 1.0864(6) 1.0132(3) 0.6161(5) 0.0752(19) Uani 1 1 d . . .
C28 C 1.1949(6) 1.0140(4) 0.5912(6) 0.105(3) Uani 1 1 d . . .
H28 H 1.2279 1.0501 0.6067 0.157 Uiso 1 1 calc R . .
H29 H 1.1949 1.0094 0.5325 0.157 Uiso 1 1 calc R . .
H30 H 1.2346 0.9832 0.6179 0.157 Uiso 1 1 calc R . .
C29 C 0.8197(5) 0.8770(2) 1.2374(4) 0.0565(14) Uani 1 1 d D A .
C30 C 0.8422(6) 0.8217(3) 1.2873(5) 0.077(2) Uani 1 1 d D . .
C31 C 0.6919(5) 1.0821(2) 1.1670(4) 0.0547(14) Uani 1 1 d D A .
C32 C 0.6887(6) 1.1364(3) 1.2196(4) 0.0726(18) Uani 1 1 d D . .
C33 C 0.8126(4) 1.0860(2) 0.8425(3) 0.0474(12) Uani 1 1 d D . .
C34 C 0.8172(5) 1.1416(3) 0.7929(4) 0.0658(16) Uani 1 1 d D . .
C35 C 0.6828(4) 0.8843(2) 0.7528(3) 0.0504(13) Uani 1 1 d D B .
C36 C 0.6600(6) 0.8310(3) 0.6987(4) 0.078(2) Uani 1 1 d D . .
F1 F 0.7570(13) 0.7922(8) 1.297(2) 0.125(11) Uani 0.53(3) 1 d PD A 1
F2 F 0.9112(15) 0.7886(7) 1.2591(18) 0.134(11) Uani 0.53(3) 1 d PD A 1
F3 F 0.880(4) 0.8363(10) 1.3606(13) 0.211(18) Uani 0.53(3) 1 d PD A 1
F4 F 0.9281(12) 0.8232(13) 1.3345(16) 0.127(12) Uani 0.47(3) 1 d PD A 2
F5 F 0.7720(17) 0.8083(16) 1.3373(18) 0.121(10) Uani 0.47(3) 1 d PD A 2
F6 F 0.848(5) 0.7796(7) 1.2336(11) 0.22(2) Uani 0.47(3) 1 d PD A 2
F7 F 0.7752(4) 1.1656(2) 1.2189(4) 0.133(2) Uani 1 1 d D . .
F8 F 0.6133(5) 1.1737(2) 1.1881(4) 0.142(2) Uani 1 1 d D . .
F9 F 0.6588(6) 1.1290(2) 1.2925(3) 0.144(3) Uani 1 1 d D . .
F10 F 0.8519(5) 1.1352(2) 0.7206(3) 0.127(2) Uani 1 1 d D . .
F11 F 0.8868(5) 1.1789(2) 0.8269(4) 0.131(2) Uani 1 1 d D . .
F12 F 0.7273(4) 1.1676(3) 0.7884(4) 0.155(3) Uani 1 1 d D . .
F13 F 0.6007(15) 0.7929(5) 0.7378(11) 0.107(6) Uani 0.61(3) 1 d PD B 1
F14 F 0.600(2) 0.8451(9) 0.6349(12) 0.152(11) Uani 0.61(3) 1 d PD B 1
F15 F 0.7425(10) 0.8049(6) 0.6750(16) 0.115(7) Uani 0.61(3) 1 d PD B 1
F16 F 0.718(3) 0.8358(19) 0.6325(16) 0.159(14) Uani 0.39(3) 1 d PD B 2
F17 F 0.703(5) 0.7875(7) 0.737(2) 0.22(3) Uani 0.39(3) 1 d PD B 2
F18 F 0.5686(13) 0.8254(16) 0.662(2) 0.140(19) Uani 0.39(3) 1 d PD B 2
N1 N 1.0349(5) 0.6487(2) 0.8970(4) 0.0778(16) Uani 1 1 d . . .
N2 N 0.7451(6) 0.6394(3) 0.9876(4) 0.0827(19) Uani 1 1 d . . .
N3 N 0.4625(8) 0.6471(3) 1.0860(5) 0.118(3) Uani 1 1 d . . .
N4 N 0.6719(5) 0.9957(3) 0.6268(4) 0.0876(19) Uani 1 1 d . . .
N5 N 1.0023(5) 1.0138(3) 0.6362(5) 0.096(2) Uani 1 1 d . . .
O1 O 0.9811(6) 0.6244(2) 0.8431(5) 0.122(2) Uani 1 1 d . . .
O2 O 1.0933(6) 0.6240(2) 0.9475(4) 0.113(2) Uani 1 1 d . . .
O3 O 0.8258(6) 0.6148(2) 1.0121(4) 0.119(2) Uani 1 1 d . . .
O4 O 0.6621(7) 0.6157(2) 0.9616(5) 0.128(2) Uani 1 1 d . . .
O5 O 0.5243(10) 0.6227(3) 1.1335(7) 0.221(6) Uani 1 1 d . . .
O6 O 0.3997(7) 0.6236(2) 1.0389(5) 0.141(3) Uani 1 1 d . . .
O7 O 0.9000(4) 0.8988(2) 1.2106(3) 0.0841(15) Uani 1 1 d D . .
O8 O 0.7266(4) 0.8918(2) 1.2299(3) 0.0746(13) Uani 1 1 d D . .
O9 O 0.6917(4) 1.09202(17) 1.0924(2) 0.0656(11) Uani 1 1 d D . .
O10 O 0.6949(4) 1.03518(18) 1.2037(3) 0.0751(13) Uani 1 1 d D . .
O11 O 0.8091(4) 1.03987(17) 0.8042(2) 0.0677(11) Uani 1 1 d D . .
O12 O 0.8106(4) 1.09412(16) 0.9178(2) 0.0638(11) Uani 1 1 d D . .
O13 O 0.6008(3) 0.90644(17) 0.7781(3) 0.0640(11) Uani 1 1 d D . .
O14 O 0.7779(3) 0.89825(18) 0.7646(3) 0.0643(11) Uani 1 1 d 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 0.0720(3) 0.0311(2) 0.0559(3) 0.00001(17) 0.0070(2) -0.00068(18)
Ag2 0.0533(2) 0.0435(2) 0.0572(3) 0.00973(18) -0.00706(19) -0.00266(18)
Ag3 0.0501(2) 0.0465(2) 0.0557(2) -0.00880(18) -0.00568(18) 0.00190(17)
Ag4 0.0649(4) 0.0648(4) 0.0507(3) 0.0190(3) 0.0023(3) 0.0101(3)
Ag5 0.0613(4) 0.0635(4) 0.0550(4) -0.0180(3) -0.0028(3) -0.0077(3)
Ag6 0.0657(3) 0.0463(2) 0.0688(3) -0.0156(2) 0.0138(2) 0.0058(2)
Ag7 0.0669(3) 0.0454(2) 0.0748(3) 0.0177(2) 0.0084(2) -0.0095(2)
Ag8 0.0720(4) 0.1410(6) 0.0968(5) -0.0102(4) 0.0101(3) -0.0172(4)
C1 0.043(3) 0.037(3) 0.056(3) 0.001(2) 0.002(2) -0.003(2)
C2 0.042(3) 0.040(3) 0.045(3) 0.000(2) 0.007(2) -0.003(2)
C3 0.044(3) 0.036(3) 0.047(3) -0.001(2) 0.009(2) -0.003(2)
C4 0.057(3) 0.040(3) 0.052(3) -0.004(2) -0.005(2) 0.001(2)
C5 0.064(4) 0.042(3) 0.059(3) -0.011(3) -0.004(3) -0.010(3)
C6 0.062(3) 0.033(3) 0.066(3) 0.000(2) 0.006(3) -0.002(2)
C7 0.058(3) 0.045(3) 0.065(4) 0.008(3) -0.004(3) 0.005(3)
C8 0.050(3) 0.042(3) 0.060(3) -0.004(2) -0.003(2) -0.005(2)
C9 0.055(3) 0.037(3) 0.060(3) 0.002(2) 0.004(3) -0.002(2)
C10 0.054(3) 0.040(3) 0.045(3) -0.001(2) 0.011(2) 0.000(2)
C11 0.056(3) 0.033(2) 0.049(3) -0.001(2) 0.017(2) 0.001(2)
C12 0.063(3) 0.041(3) 0.057(3) 0.001(2) 0.003(3) 0.002(3)
C13 0.080(4) 0.040(3) 0.059(3) -0.007(3) 0.004(3) -0.009(3)
C14 0.088(4) 0.034(3) 0.055(3) -0.002(2) 0.015(3) 0.003(3)
C15 0.076(4) 0.045(3) 0.059(3) 0.004(3) 0.007(3) 0.016(3)
C16 0.062(3) 0.046(3) 0.054(3) -0.003(2) 0.004(3) 0.001(3)
C17 0.041(3) 0.037(3) 0.050(3) 0.004(2) -0.001(2) 0.004(2)
C18 0.043(3) 0.043(3) 0.046(3) 0.003(2) 0.006(2) 0.007(2)
C19 0.048(3) 0.033(2) 0.048(3) 0.001(2) 0.012(2) 0.006(2)
C20 0.056(3) 0.048(3) 0.060(3) -0.001(3) 0.000(3) 0.009(3)
C21 0.071(4) 0.049(3) 0.069(4) -0.014(3) 0.000(3) -0.003(3)
C22 0.091(5) 0.036(3) 0.072(4) -0.003(3) 0.010(3) 0.004(3)
C23 0.086(4) 0.043(3) 0.070(4) 0.007(3) -0.001(3) 0.016(3)
C24 0.064(3) 0.040(3) 0.054(3) 0.000(2) -0.002(3) 0.004(2)
C25 0.079(5) 0.065(4) 0.087(5) 0.022(4) -0.009(4) -0.014(4)
C26 0.078(5) 0.101(6) 0.152(9) 0.042(6) -0.022(5) -0.025(5)
C27 0.082(5) 0.053(4) 0.091(5) -0.011(3) 0.004(4) 0.008(3)
C28 0.084(5) 0.117(7) 0.115(7) -0.023(5) 0.029(5) 0.019(5)
C29 0.073(4) 0.040(3) 0.055(3) 0.012(2) -0.010(3) -0.006(3)
C30 0.079(5) 0.062(4) 0.088(5) 0.036(4) -0.004(4) -0.003(4)
C31 0.056(3) 0.045(3) 0.063(4) -0.008(3) 0.002(3) -0.008(3)
C32 0.088(5) 0.057(4) 0.076(4) -0.018(3) 0.025(4) -0.017(4)
C33 0.043(3) 0.047(3) 0.052(3) 0.010(2) -0.002(2) -0.004(2)
C34 0.072(4) 0.058(4) 0.068(4) 0.020(3) 0.010(3) 0.008(3)
C35 0.067(4) 0.040(3) 0.043(3) -0.007(2) -0.004(3) 0.008(3)
C36 0.097(6) 0.060(4) 0.074(5) -0.031(4) -0.004(4) 0.006(4)
F1 0.097(9) 0.063(8) 0.22(3) 0.074(14) 0.021(12) 0.000(6)
F2 0.110(11) 0.078(10) 0.22(3) 0.082(13) 0.073(12) 0.051(7)
F3 0.40(5) 0.125(13) 0.094(11) 0.058(10) -0.08(2) 0.00(3)
F4 0.071(9) 0.16(3) 0.14(2) 0.101(19) -0.026(9) 0.002(8)
F5 0.088(11) 0.15(2) 0.123(16) 0.094(15) 0.024(10) -0.002(10)
F6 0.52(6) 0.041(7) 0.090(11) 0.010(6) 0.00(2) 0.053(19)
F7 0.111(4) 0.127(4) 0.167(5) -0.085(4) 0.054(3) -0.068(3)
F8 0.172(6) 0.081(3) 0.174(6) -0.047(4) 0.006(4) 0.035(4)
F9 0.249(7) 0.102(4) 0.089(3) -0.045(3) 0.083(4) -0.056(4)
F10 0.205(6) 0.096(3) 0.085(3) 0.033(3) 0.058(4) 0.006(4)
F11 0.177(5) 0.071(3) 0.143(5) 0.038(3) -0.013(4) -0.048(3)
F12 0.101(4) 0.153(5) 0.217(7) 0.124(5) 0.048(4) 0.063(4)
F13 0.134(11) 0.058(6) 0.133(12) -0.043(6) 0.036(8) -0.038(6)
F14 0.23(3) 0.111(10) 0.099(9) -0.051(8) -0.070(13) -0.001(14)
F15 0.095(8) 0.082(9) 0.173(18) -0.079(9) 0.043(10) 0.006(6)
F16 0.14(2) 0.21(3) 0.128(18) -0.13(2) 0.022(15) -0.015(19)
F17 0.39(7) 0.050(10) 0.20(3) -0.043(14) -0.13(4) 0.02(2)
F18 0.060(9) 0.17(3) 0.19(3) -0.14(3) 0.009(13) -0.028(13)
N1 0.100(5) 0.038(3) 0.094(4) 0.000(3) -0.001(4) -0.001(3)
N2 0.131(6) 0.040(3) 0.077(4) -0.001(3) 0.001(4) 0.002(4)
N3 0.188(9) 0.037(3) 0.124(6) -0.006(4) -0.022(6) 0.013(4)
N4 0.071(4) 0.101(5) 0.089(4) 0.024(4) -0.003(3) -0.016(4)
N5 0.075(4) 0.068(4) 0.149(7) -0.014(4) 0.031(4) 0.001(3)
O1 0.159(6) 0.043(3) 0.158(6) -0.016(3) -0.049(5) -0.007(3)
O2 0.155(6) 0.046(3) 0.132(5) 0.012(3) -0.033(4) 0.015(3)
O3 0.170(6) 0.051(3) 0.135(5) 0.002(3) -0.009(5) 0.035(4)
O4 0.177(7) 0.047(3) 0.155(6) -0.002(3) -0.024(5) -0.026(4)
O5 0.352(14) 0.040(3) 0.253(11) 0.005(5) -0.139(10) 0.024(6)
O6 0.199(8) 0.054(3) 0.167(7) -0.032(4) -0.025(6) -0.016(4)
O7 0.075(3) 0.062(3) 0.114(4) 0.045(3) -0.010(3) -0.010(2)
O8 0.076(3) 0.070(3) 0.076(3) 0.031(2) -0.002(2) 0.008(2)
O9 0.099(3) 0.045(2) 0.053(2) 0.0000(18) 0.003(2) 0.023(2)
O10 0.122(4) 0.046(2) 0.056(2) 0.000(2) -0.001(2) -0.016(2)
O11 0.102(3) 0.050(2) 0.051(2) -0.0011(19) 0.000(2) 0.009(2)
O12 0.092(3) 0.045(2) 0.053(2) 0.0023(18) -0.002(2) -0.023(2)
O13 0.065(3) 0.051(2) 0.076(3) -0.022(2) 0.006(2) 0.000(2)
O14 0.061(3) 0.063(3) 0.067(3) -0.021(2) -0.011(2) 0.010(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 C9 2.113(5) . ?
Ag1 O9 2.264(4) . ?
Ag1 O12 2.289(4) . ?
Ag1 Ag2 2.9097(6) . ?
Ag1 Ag3 2.9372(6) . ?
Ag1 Ag4 3.1597(5) . ?
Ag1 Ag5 3.1784(5) . ?
Ag1 Ag7 3.2572(7) . ?
Ag1 Ag6 3.2687(7) . ?
Ag2 O8 2.309(4) . ?
Ag2 O10 2.355(4) . ?
Ag2 C17 2.429(5) . ?
Ag2 C9 2.432(5) . ?
Ag2 Ag4 2.9731(4) . ?
Ag2 Ag7 3.2559(7) . ?
Ag3 O14 2.321(4) . ?
Ag3 C9 2.379(5) . ?
Ag3 O11 2.393(4) . ?
Ag3 C1 2.425(5) . ?
Ag3 Ag5 2.9435(4) . ?
Ag3 Ag6 3.1827(7) . ?
Ag4 C17 2.166(5) . ?
Ag4 C17 2.166(5) 3_677 ?
Ag4 Ag6 2.8391(5) . ?
Ag4 Ag6 2.8391(5) 3_677 ?
Ag4 Ag2 2.9732(4) 3_677 ?
Ag4 Ag1 3.1598(5) 3_677 ?
Ag5 C1 2.172(5) . ?
Ag5 C1 2.172(5) 3_777 ?
Ag5 Ag7 2.8411(5) . ?
Ag5 Ag7 2.8411(5) 3_777 ?
Ag5 Ag3 2.9435(4) 3_777 ?
Ag5 Ag1 3.1784(5) 3_777 ?
Ag6 C17 2.081(5) 3_677 ?
Ag6 O13 2.124(4) . ?
Ag7 C1 2.086(5) 3_777 ?
Ag7 O7 2.119(4) . ?
Ag8 N5 2.107(7) . ?
Ag8 N4 2.109(7) . ?
Ag8 O11 2.544(4) . ?
C1 C2 1.215(7) . ?
C1 Ag7 2.087(5) 3_777 ?
C2 C3 1.427(5) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.440(6) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.199(8) . ?
C10 C11 1.438(6) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 N2 1.445(6) . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.216(7) . ?
C17 Ag6 2.081(5) 3_677 ?
C18 C19 1.434(5) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 N3 1.438(7) . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N4 1.116(9) . ?
C25 C26 1.439(11) . ?
C26 H25 0.9600 . ?
C26 H26 0.9600 . ?
C26 H27 0.9600 . ?
C27 N5 1.116(9) . ?
C27 C28 1.433(11) . ?
C28 H28 0.9600 . ?
C28 H29 0.9600 . ?
C28 H30 0.9600 . ?
C29 O8 1.209(6) . ?
C29 O7 1.226(7) . ?
C29 C30 1.537(8) . ?
C30 F2 1.261(14) . ?
C30 F5 1.267(15) . ?
C30 F4 1.279(14) . ?
C30 F1 1.282(14) . ?
C30 F3 1.298(15) . ?
C30 F6 1.316(14) . ?
C31 O9 1.234(6) . ?
C31 O10 1.244(6) . ?
C31 C32 1.526(8) . ?
C32 F9 1.273(7) . ?
C32 F7 1.275(7) . ?
C32 F8 1.356(8) . ?
C33 O11 1.239(6) . ?
C33 O12 1.240(6) . ?
C33 C34 1.527(8) . ?
C34 F12 1.270(7) . ?
C34 F10 1.284(7) . ?
C34 F11 1.323(8) . ?
C35 O14 1.232(6) . ?
C35 O13 1.236(6) . ?
C35 C36 1.536(8) . ?
C36 F18 1.263(16) . ?
C36 F15 1.274(11) . ?
C36 F14 1.287(14) . ?
C36 F17 1.293(15) . ?
C36 F16 1.335(17) . ?
C36 F13 1.338(11) . ?
N1 O2 1.210(8) . ?
N1 O1 1.210(8) . ?
N2 O3 1.205(8) . ?
N2 O4 1.225(8) . ?
N3 O6 1.195(10) . ?
N3 O5 1.200(10) . ?
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
C9 Ag1 O9 134.83(18) . . ?
C9 Ag1 O12 133.11(18) . . ?
O9 Ag1 O12 92.04(16) . . ?
C9 Ag1 Ag2 55.22(14) . . ?
O9 Ag1 Ag2 79.61(11) . . ?
O12 Ag1 Ag2 171.53(11) . . ?
C9 Ag1 Ag3 53.21(14) . . ?
O9 Ag1 Ag3 171.85(11) . . ?
O12 Ag1 Ag3 79.97(11) . . ?
Ag2 Ag1 Ag3 108.411(19) . . ?
C9 Ag1 Ag4 78.40(14) . . ?
O9 Ag1 Ag4 77.87(12) . . ?
O12 Ag1 Ag4 118.63(11) . . ?
Ag2 Ag1 Ag4 58.489(12) . . ?
Ag3 Ag1 Ag4 107.291(15) . . ?
C9 Ag1 Ag5 80.29(14) . . ?
O9 Ag1 Ag5 119.28(12) . . ?
O12 Ag1 Ag5 75.78(12) . . ?
Ag2 Ag1 Ag5 109.453(15) . . ?
Ag3 Ag1 Ag5 57.379(11) . . ?
Ag4 Ag1 Ag5 158.640(14) . . ?
C9 Ag1 Ag7 73.86(14) . . ?
O9 Ag1 Ag7 86.93(10) . . ?
O12 Ag1 Ag7 117.91(11) . . ?
Ag2 Ag1 Ag7 63.442(14) . . ?
Ag3 Ag1 Ag7 95.370(18) . . ?
Ag4 Ag1 Ag7 121.631(15) . . ?
Ag5 Ag1 Ag7 52.377(12) . . ?
C9 Ag1 Ag6 70.75(14) . . ?
O9 Ag1 Ag6 119.99(11) . . ?
O12 Ag1 Ag6 85.96(10) . . ?
Ag2 Ag1 Ag6 96.950(18) . . ?
Ag3 Ag1 Ag6 61.431(14) . . ?
Ag4 Ag1 Ag6 52.384(11) . . ?
Ag5 Ag1 Ag6 118.122(15) . . ?
Ag7 Ag1 Ag6 144.553(18) . . ?
O8 Ag2 O10 92.96(17) . . ?
O8 Ag2 C17 113.65(17) . . ?
O10 Ag2 C17 109.51(18) . . ?
O8 Ag2 C9 110.65(18) . . ?
O10 Ag2 C9 120.21(17) . . ?
C17 Ag2 C9 109.20(17) . . ?
O8 Ag2 Ag1 134.91(12) . . ?
O10 Ag2 Ag1 78.64(11) . . ?
C17 Ag2 Ag1 110.87(12) . . ?
C9 Ag2 Ag1 45.51(13) . . ?
O8 Ag2 Ag4 159.00(12) . . ?
O10 Ag2 Ag4 98.94(12) . . ?
C17 Ag2 Ag4 45.92(12) . . ?
C9 Ag2 Ag4 78.06(13) . . ?
Ag1 Ag2 Ag4 64.964(13) . . ?
O8 Ag2 Ag7 72.65(12) . . ?
O10 Ag2 Ag7 65.58(13) . . ?
C17 Ag2 Ag7 172.71(12) . . ?
C9 Ag2 Ag7 70.57(13) . . ?
Ag1 Ag2 Ag7 63.488(15) . . ?
Ag4 Ag2 Ag7 128.107(16) . . ?
O14 Ag3 C9 113.97(18) . . ?
O14 Ag3 O11 91.38(15) . . ?
C9 Ag3 O11 119.23(17) . . ?
O14 Ag3 C1 110.33(16) . . ?
C9 Ag3 C1 114.17(18) . . ?
O11 Ag3 C1 105.38(17) . . ?
O14 Ag3 Ag1 137.73(10) . . ?
C9 Ag3 Ag1 45.34(13) . . ?
O11 Ag3 Ag1 78.22(10) . . ?
C1 Ag3 Ag1 111.94(12) . . ?
O14 Ag3 Ag5 156.84(10) . . ?
C9 Ag3 Ag5 81.71(13) . . ?
O11 Ag3 Ag5 95.45(11) . . ?
C1 Ag3 Ag5 46.50(12) . . ?
Ag1 Ag3 Ag5 65.433(13) . . ?
O14 Ag3 Ag6 73.88(10) . . ?
C9 Ag3 Ag6 69.94(13) . . ?
O11 Ag3 Ag6 65.83(12) . . ?
C1 Ag3 Ag6 170.72(12) . . ?
Ag1 Ag3 Ag6 64.422(15) . . ?
Ag5 Ag3 Ag6 128.987(16) . . ?
C17 Ag4 C17 179.998(1) . 3_677 ?
C17 Ag4 Ag6 133.21(13) . . ?
C17 Ag4 Ag6 46.79(13) 3_677 . ?
C17 Ag4 Ag6 46.79(13) . 3_677 ?
C17 Ag4 Ag6 133.21(13) 3_677 3_677 ?
Ag6 Ag4 Ag6 180.0 . 3_677 ?
C17 Ag4 Ag2 53.67(13) . . ?
C17 Ag4 Ag2 126.33(13) 3_677 . ?
Ag6 Ag4 Ag2 105.645(15) . . ?
Ag6 Ag4 Ag2 74.354(15) 3_677 . ?
C17 Ag4 Ag2 126.33(13) . 3_677 ?
C17 Ag4 Ag2 53.67(13) 3_677 3_677 ?
Ag6 Ag4 Ag2 74.355(15) . 3_677 ?
Ag6 Ag4 Ag2 105.646(15) 3_677 3_677 ?
Ag2 Ag4 Ag2 179.999(14) . 3_677 ?
C17 Ag4 Ag1 110.21(13) . . ?
C17 Ag4 Ag1 69.79(13) 3_677 . ?
Ag6 Ag4 Ag1 65.783(13) . . ?
Ag6 Ag4 Ag1 114.218(13) 3_677 . ?
Ag2 Ag4 Ag1 56.548(12) . . ?
Ag2 Ag4 Ag1 123.453(12) 3_677 . ?
C17 Ag4 Ag1 69.79(13) . 3_677 ?
C17 Ag4 Ag1 110.21(13) 3_677 3_677 ?
Ag6 Ag4 Ag1 114.218(13) . 3_677 ?
Ag6 Ag4 Ag1 65.781(13) 3_677 3_677 ?
Ag2 Ag4 Ag1 123.452(12) . 3_677 ?
Ag2 Ag4 Ag1 56.547(12) 3_677 3_677 ?
Ag1 Ag4 Ag1 180.0 . 3_677 ?
C1 Ag5 C1 180.00(18) . 3_777 ?
C1 Ag5 Ag7 133.12(13) . . ?
C1 Ag5 Ag7 46.88(13) 3_777 . ?
C1 Ag5 Ag7 46.88(13) . 3_777 ?
C1 Ag5 Ag7 133.12(13) 3_777 3_777 ?
Ag7 Ag5 Ag7 180.0 . 3_777 ?
C1 Ag5 Ag3 125.92(13) . 3_777 ?
C1 Ag5 Ag3 54.08(13) 3_777 3_777 ?
Ag7 Ag5 Ag3 75.132(14) . 3_777 ?
Ag7 Ag5 Ag3 104.867(14) 3_777 3_777 ?
C1 Ag5 Ag3 54.08(13) . . ?
C1 Ag5 Ag3 125.92(13) 3_777 . ?
Ag7 Ag5 Ag3 104.868(14) . . ?
Ag7 Ag5 Ag3 75.132(14) 3_777 . ?
Ag3 Ag5 Ag3 179.999(1) 3_777 . ?
C1 Ag5 Ag1 68.73(13) . 3_777 ?
C1 Ag5 Ag1 111.26(13) 3_777 3_777 ?
Ag7 Ag5 Ag1 114.762(13) . 3_777 ?
Ag7 Ag5 Ag1 65.239(13) 3_777 3_777 ?
Ag3 Ag5 Ag1 57.188(12) 3_777 3_777 ?
Ag3 Ag5 Ag1 122.812(12) . 3_777 ?
C1 Ag5 Ag1 111.27(13) . . ?
C1 Ag5 Ag1 68.73(13) 3_777 . ?
Ag7 Ag5 Ag1 65.238(13) . . ?
Ag7 Ag5 Ag1 114.762(13) 3_777 . ?
Ag3 Ag5 Ag1 122.811(12) 3_777 . ?
Ag3 Ag5 Ag1 57.189(12) . . ?
Ag1 Ag5 Ag1 180.0 3_777 . ?
C17 Ag6 O13 162.38(18) 3_677 . ?
C17 Ag6 Ag4 49.34(14) 3_677 . ?
O13 Ag6 Ag4 127.06(12) . . ?
C17 Ag6 Ag3 118.54(14) 3_677 . ?
O13 Ag6 Ag3 79.06(11) . . ?
Ag4 Ag6 Ag3 109.184(18) . . ?
C17 Ag6 Ag1 68.13(14) 3_677 . ?
O13 Ag6 Ag1 127.77(12) . . ?
Ag4 Ag6 Ag1 61.834(13) . . ?
Ag3 Ag6 Ag1 54.146(14) . . ?
C1 Ag7 O7 165.36(19) 3_777 . ?
C1 Ag7 Ag5 49.46(14) 3_777 . ?
O7 Ag7 Ag5 123.99(16) . . ?
C1 Ag7 Ag2 116.81(14) 3_777 . ?
O7 Ag7 Ag2 77.15(13) . . ?
Ag5 Ag7 Ag2 109.108(18) . . ?
C1 Ag7 Ag1 67.73(14) 3_777 . ?
O7 Ag7 Ag1 123.19(13) . . ?
Ag5 Ag7 Ag1 62.385(14) . . ?
Ag2 Ag7 Ag1 53.070(13) . . ?
N5 Ag8 N4 156.8(3) . . ?
N5 Ag8 O11 108.8(2) . . ?
N4 Ag8 O11 94.1(2) . . ?
C2 C1 Ag7 149.9(4) . 3_777 ?
C2 C1 Ag5 125.5(4) . . ?
Ag7 C1 Ag5 83.66(18) 3_777 . ?
C2 C1 Ag3 91.1(4) . . ?
Ag7 C1 Ag3 102.6(2) 3_777 . ?
Ag5 C1 Ag3 79.42(16) . . ?
C1 C2 C3 176.9(5) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C8 C3 C2 120.1(3) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 N1 119.9(4) . . ?
C7 C6 N1 120.1(4) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 Ag1 179.5(5) . . ?
C10 C9 Ag3 98.5(4) . . ?
Ag1 C9 Ag3 81.45(18) . . ?
C10 C9 Ag2 100.8(4) . . ?
Ag1 C9 Ag2 79.26(18) . . ?
Ag3 C9 Ag2 160.6(3) . . ?
C9 C10 C11 179.2(5) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C16 C11 C10 120.1(3) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 N2 119.4(4) . . ?
C13 C14 N2 120.6(4) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 Ag6 150.2(4) . 3_677 ?
C18 C17 Ag4 124.7(4) . . ?
Ag6 C17 Ag4 83.87(17) 3_677 . ?
C18 C17 Ag2 92.0(4) . . ?
Ag6 C17 Ag2 102.1(2) 3_677 . ?
Ag4 C17 Ag2 80.41(16) . . ?
C17 C18 C19 176.8(5) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 120.5(3) . . ?
C24 C19 C18 119.5(3) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 N3 120.2(5) . . ?
C21 C22 N3 119.7(5) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
N4 C25 C26 179.5(11) . . ?
C25 C26 H25 109.5 . . ?
C25 C26 H26 109.5 . . ?
H25 C26 H26 109.5 . . ?
C25 C26 H27 109.5 . . ?
H25 C26 H27 109.5 . . ?
H26 C26 H27 109.5 . . ?
N5 C27 C28 178.5(8) . . ?
C27 C28 H28 109.5 . . ?
C27 C28 H29 109.5 . . ?
H28 C28 H29 109.5 . . ?
C27 C28 H30 109.5 . . ?
H28 C28 H30 109.5 . . ?
H29 C28 H30 109.5 . . ?
O8 C29 O7 130.2(5) . . ?
O8 C29 C30 115.8(5) . . ?
O7 C29 C30 114.0(5) . . ?
F2 C30 F5 126.4(18) . . ?
F2 C30 F4 70.7(13) . . ?
F5 C30 F4 102.0(15) . . ?
F2 C30 F1 107.8(14) . . ?
F5 C30 F1 34.9(16) . . ?
F4 C30 F1 127.5(16) . . ?
F2 C30 F3 106.1(17) . . ?
F5 C30 F3 72.6(16) . . ?
F4 C30 F3 37.0(19) . . ?
F1 C30 F3 106.3(16) . . ?
F2 C30 F6 40.4(18) . . ?
F5 C30 F6 108.0(18) . . ?
F4 C30 F6 110(2) . . ?
F1 C30 F6 76.3(19) . . ?
F3 C30 F6 140.5(16) . . ?
F2 C30 C29 115.3(10) . . ?
F5 C30 C29 115.6(14) . . ?
F4 C30 C29 114.5(12) . . ?
F1 C30 C29 112.8(11) . . ?
F3 C30 C29 108.1(12) . . ?
F6 C30 C29 106.7(10) . . ?
O9 C31 O10 129.3(5) . . ?
O9 C31 C32 113.4(5) . . ?
O10 C31 C32 117.3(5) . . ?
F9 C32 F7 112.0(7) . . ?
F9 C32 F8 101.7(7) . . ?
F7 C32 F8 102.9(6) . . ?
F9 C32 C31 115.3(6) . . ?
F7 C32 C31 112.7(5) . . ?
F8 C32 C31 111.0(6) . . ?
O11 C33 O12 128.7(5) . . ?
O11 C33 C34 118.1(5) . . ?
O12 C33 C34 113.2(5) . . ?
F12 C34 F10 110.2(6) . . ?
F12 C34 F11 105.5(7) . . ?
F10 C34 F11 102.2(6) . . ?
F12 C34 C33 111.8(5) . . ?
F10 C34 C33 114.1(5) . . ?
F11 C34 C33 112.3(5) . . ?
O14 C35 O13 130.1(5) . . ?
O14 C35 C36 116.5(5) . . ?
O13 C35 C36 113.4(5) . . ?
F18 C36 F15 121.8(15) . . ?
F18 C36 F14 34.2(16) . . ?
F15 C36 F14 108.8(14) . . ?
F18 C36 F17 119(2) . . ?
F15 C36 F17 57(2) . . ?
F14 C36 F17 142.9(13) . . ?
F18 C36 F16 98.0(16) . . ?
F15 C36 F16 46.5(15) . . ?
F14 C36 F16 69.5(15) . . ?
F17 C36 F16 103(2) . . ?
F18 C36 F13 69.6(15) . . ?
F15 C36 F13 107.7(10) . . ?
F14 C36 F13 103.7(12) . . ?
F17 C36 F13 58(3) . . ?
F16 C36 F13 141.0(17) . . ?
F18 C36 C35 119.2(14) . . ?
F15 C36 C35 115.6(9) . . ?
F14 C36 C35 109.7(10) . . ?
F17 C36 C35 107.2(10) . . ?
F16 C36 C35 107.6(14) . . ?
F13 C36 C35 110.6(7) . . ?
O2 N1 O1 123.6(6) . . ?
O2 N1 C6 118.5(6) . . ?
O1 N1 C6 117.9(6) . . ?
O3 N2 O4 124.7(7) . . ?
O3 N2 C14 118.2(7) . . ?
O4 N2 C14 117.0(6) . . ?
O6 N3 O5 124.5(7) . . ?
O6 N3 C22 119.1(7) . . ?
O5 N3 C22 116.4(8) . . ?
C25 N4 Ag8 170.6(7) . . ?
C27 N5 Ag8 171.2(7) . . ?
C29 O7 Ag7 127.2(4) . . ?
C29 O8 Ag2 124.0(4) . . ?
C31 O9 Ag1 120.9(4) . . ?
C31 O10 Ag2 118.1(4) . . ?
C33 O11 Ag3 119.3(3) . . ?
C33 O11 Ag8 136.0(4) . . ?
Ag3 O11 Ag8 101.33(15) . . ?
C33 O12 Ag1 121.6(3) . . ?
C35 O13 Ag6 126.3(4) . . ?
C35 O14 Ag3 122.6(4) . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full 25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max 1.520
_refine_diff_density_min -1.473
_refine_diff_density_rms 0.082
#===END
data_729721
_database_code_depnum_ccdc_archive 'CCDC 729721'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 2'
_chemical_melting_point ?
_chemical_formula_moiety '(Ag C8 H4 N O2) 5(Ag C2 F3 O2) 3(C2 H3 N)'
_chemical_formula_sum 'C24 H13 Ag6 F15 N4 O12'
_chemical_formula_weight 1481.60
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'
F F 0.0171 0.0103 '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 Triclinic
_symmetry_space_group_name_H-M P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 8.7013(12)
_cell_length_b 11.0181(15)
_cell_length_c 21.853(3)
_cell_angle_alpha 82.813(3)
_cell_angle_beta 79.887(3)
_cell_angle_gamma 74.567(2)
_cell_volume 1981.4(5)
_cell_formula_units_Z 2
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 237
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Block
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.39
_exptl_crystal_size_mid 0.23
_exptl_crystal_size_min 0.22
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.483
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1396
_exptl_absorpt_coefficient_mu 3.037
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.3838
_exptl_absorpt_correction_T_max 0.5547
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 'BrukerAXS Kappa APEX2 CCD'
_diffrn_measurement_method 'Phi scan and Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 87123
_diffrn_reflns_av_R_equivalents 0.0327
_diffrn_reflns_av_sigmaI/netI 0.0195
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -30
_diffrn_reflns_limit_l_max 30
_diffrn_reflns_theta_min 1.92
_diffrn_reflns_theta_max 29.77
_reflns_number_total 11182
_reflns_number_gt 8690
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'BrukerAXS APEX2 Suite 2.1.4'
_computing_cell_refinement 'BrukerAXS APEX2 Suite 2.1.4'
_computing_data_reduction 'BrukerAXS APEX2 Suite 2.1.4'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BrukerAXS APEX2 Suite 2.1.4'
_computing_publication_material 'BrukerAXS APEX2 Suite 2.1.4'
_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^)+(0.0370P)^2^+3.4398P] 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 11182
_refine_ls_number_parameters 651
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0501
_refine_ls_R_factor_gt 0.0352
_refine_ls_wR_factor_ref 0.0895
_refine_ls_wR_factor_gt 0.0812
_refine_ls_goodness_of_fit_ref 1.010
_refine_ls_restrained_S_all 1.010
_refine_ls_shift/su_max 0.001
_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 -0.11731(3) 0.33024(3) 0.270294(14) 0.04742(7) Uani 1 1 d . . .
Ag2 Ag 0.50914(4) 0.25732(3) 0.235440(15) 0.05550(9) Uani 1 1 d . . .
Ag3 Ag 0.08082(4) 0.11991(3) 0.344752(14) 0.04859(8) Uani 1 1 d . . .
Ag4 Ag 0.21465(4) 0.17558(3) 0.215242(13) 0.04770(8) Uani 1 1 d . . .
Ag5 Ag 0.18480(4) 0.36945(3) 0.303209(17) 0.05461(9) Uani 1 1 d . . .
Ag6 Ag 0.72421(6) 0.43800(5) 0.11807(3) 0.09185(15) Uani 1 1 d . A .
C1 C 0.3210(4) 0.1608(4) 0.29881(17) 0.0448(8) Uani 1 1 d . . .
C2 C 0.4219(4) 0.1072(4) 0.33128(17) 0.0434(8) Uani 1 1 d . . .
C3 C 0.5276(3) 0.0449(2) 0.37537(10) 0.0433(8) Uani 1 1 d G . .
C4 C 0.6161(3) 0.11202(19) 0.39859(12) 0.0540(10) Uani 1 1 d G . .
H4 H 0.6136 0.1949 0.3829 0.065 Uiso 1 1 calc R . .
C5 C 0.7083(3) 0.0553(2) 0.44519(12) 0.0560(10) Uani 1 1 d G . .
H5 H 0.7675 0.1003 0.4607 0.067 Uiso 1 1 calc R . .
C6 C 0.7120(3) -0.0685(2) 0.46858(11) 0.0512(9) Uani 1 1 d G . .
C7 C 0.6235(3) -0.13568(18) 0.44536(12) 0.0570(10) Uani 1 1 d G . .
H7 H 0.6260 -0.2185 0.4610 0.068 Uiso 1 1 calc R . .
C8 C 0.5313(3) -0.0790(2) 0.39876(12) 0.0566(10) Uani 1 1 d G . .
H8 H 0.4721 -0.1239 0.3832 0.068 Uiso 1 1 calc R . .
C9 C 0.4873(5) 0.4937(4) 0.3035(2) 0.0514(9) Uani 1 1 d . A .
C10 C 0.5418(6) 0.6068(4) 0.3205(3) 0.0677(13) Uani 1 1 d . . .
C11 C 0.9046(5) 0.0812(4) 0.20404(19) 0.0465(8) Uani 1 1 d . A .
C12 C 0.8359(6) -0.0223(5) 0.1853(3) 0.0704(14) Uani 1 1 d . . .
C13 C 0.4498(6) 0.2450(5) 0.0994(2) 0.0663(12) Uani 1 1 d . A .
C14 C 0.5073(12) 0.2559(11) 0.0265(3) 0.133(4) Uani 1 1 d . . .
C15 C -0.1142(5) 0.3753(3) 0.40527(18) 0.0447(8) Uani 1 1 d . A .
C16 C -0.2095(7) 0.4002(5) 0.4706(2) 0.0728(14) Uani 1 1 d . . .
C17 C 0.0644(6) 0.4987(4) 0.1770(2) 0.0617(11) Uani 1 1 d . A .
C18 C 0.0834(9) 0.5768(7) 0.1139(3) 0.0895(18) Uani 1 1 d . . .
C19 C 0.4748(10) 0.7077(9) 0.1521(3) 0.111(3) Uani 1 1 d . . .
C20 C 0.3678(14) 0.8295(11) 0.1640(5) 0.200(6) Uani 1 1 d . . .
H1 H 0.3947 0.8603 0.1990 0.301 Uiso 1 1 calc R . .
H2 H 0.2585 0.8219 0.1732 0.301 Uiso 1 1 calc R . .
H3 H 0.3787 0.8876 0.1279 0.301 Uiso 1 1 calc R . .
C21 C 1.0020(9) 0.2172(7) 0.0503(3) 0.0856(17) Uani 1 1 d . . .
C22 C 1.1274(9) 0.1147(8) 0.0235(4) 0.114(3) Uani 1 1 d . . .
H9 H 1.2170 0.0956 0.0462 0.171 Uiso 1 1 calc R . .
H10 H 1.1621 0.1392 -0.0193 0.171 Uiso 1 1 calc R . .
H11 H 1.0861 0.0414 0.0259 0.171 Uiso 1 1 calc R . .
C23 C 0.0221(5) -0.1660(4) 0.3442(2) 0.0590(11) Uani 1 1 d . . .
C24 C 0.0051(7) -0.2931(4) 0.3450(3) 0.0871(18) Uani 1 1 d . . .
H12 H 0.1097 -0.3511 0.3413 0.131 Uiso 1 1 calc R . .
H13 H -0.0475 -0.2987 0.3107 0.131 Uiso 1 1 calc R . .
H14 H -0.0583 -0.3140 0.3835 0.131 Uiso 1 1 calc R . .
F1 F 0.439(2) 0.7101(13) 0.3075(11) 0.120(6) Uani 0.63(4) 1 d P A 1
F2 F 0.576(3) 0.5958(11) 0.3733(9) 0.111(6) Uani 0.63(4) 1 d P A 1
F3 F 0.681(2) 0.6198(15) 0.2818(10) 0.117(5) Uani 0.63(4) 1 d P A 1
F4 F 0.716(4) -0.047(3) 0.2255(15) 0.152(12) Uani 0.43(3) 1 d P B 1
F5 F 0.934(2) -0.128(2) 0.183(2) 0.159(15) Uani 0.43(3) 1 d P B 1
F6 F 0.788(6) 0.011(3) 0.1323(14) 0.177(15) Uani 0.43(3) 1 d P B 1
F7 F 0.5395(11) 0.3769(9) 0.0103(4) 0.096(3) Uiso 0.512(10) 1 d P C 1
F8 F 0.6542(14) 0.1778(10) 0.0150(5) 0.127(4) Uiso 0.512(10) 1 d P C 1
F9 F 0.4201(14) 0.2359(12) -0.0052(5) 0.129(4) Uiso 0.512(10) 1 d P C 1
F10 F -0.3621(7) 0.3903(12) 0.4737(4) 0.103(3) Uani 0.778(19) 1 d P D 1
F11 F -0.2259(18) 0.5128(10) 0.4858(6) 0.129(6) Uani 0.778(19) 1 d P D 1
F12 F -0.1489(15) 0.3131(12) 0.5118(4) 0.125(6) Uani 0.778(19) 1 d P D 1
F13 F 0.1519(19) 0.6707(8) 0.1160(8) 0.132(5) Uani 0.71(3) 1 d P E 1
F14 F -0.0592(16) 0.6375(19) 0.1007(9) 0.177(9) Uani 0.71(3) 1 d P E 1
F15 F 0.171(3) 0.5055(9) 0.0707(5) 0.150(7) Uani 0.71(3) 1 d P E 1
F16 F 0.690(2) 0.5869(18) 0.322(2) 0.108(11) Uani 0.37(4) 1 d P A 2
F17 F 0.486(4) 0.715(2) 0.2927(12) 0.104(9) Uani 0.37(4) 1 d P A 2
F18 F 0.474(5) 0.632(3) 0.3815(10) 0.115(11) Uani 0.37(4) 1 d P A 2
F19 F 0.892(3) -0.0460(16) 0.1267(6) 0.119(6) Uani 0.57(3) 1 d P B 2
F20 F 0.6821(14) 0.0085(17) 0.1884(15) 0.148(10) Uani 0.57(3) 1 d P B 2
F21 F 0.884(3) -0.1289(14) 0.2148(8) 0.130(9) Uani 0.57(3) 1 d P B 2
F22 F 0.5379(14) 0.1453(10) 0.0045(5) 0.126(4) Uiso 0.488(10) 1 d P C 2
F23 F 0.3594(10) 0.3148(9) -0.0006(4) 0.096(3) Uiso 0.488(10) 1 d P C 2
F24 F 0.6060(15) 0.3105(12) 0.0079(5) 0.127(4) Uiso 0.488(10) 1 d P C 2
F25 F -0.103(4) 0.431(8) 0.5062(16) 0.18(2) Uani 0.222(19) 1 d P D 2
F26 F -0.237(11) 0.312(4) 0.504(2) 0.19(3) Uani 0.222(19) 1 d P D 2
F27 F -0.299(8) 0.495(5) 0.475(2) 0.19(3) Uani 0.222(19) 1 d P D 2
F28 F 0.039(7) 0.534(3) 0.0679(8) 0.118(14) Uani 0.29(3) 1 d P E 2
F29 F 0.210(6) 0.598(8) 0.0983(14) 0.20(3) Uani 0.29(3) 1 d P E 2
F30 F -0.020(7) 0.675(3) 0.1060(14) 0.16(2) Uani 0.29(3) 1 d P E 2
N1 N 0.7976(4) -0.1241(4) 0.51945(17) 0.0634(10) Uani 1 1 d . . .
N2 N 0.5590(7) 0.6129(7) 0.1427(3) 0.0986(17) Uani 1 1 d . . .
N3 N 0.9037(8) 0.2932(6) 0.0714(3) 0.1001(17) Uani 1 1 d . . .
N4 N 0.0352(5) -0.0678(4) 0.3443(2) 0.0677(10) Uani 1 1 d . . .
O1 O 0.8662(4) -0.0589(4) 0.54106(17) 0.0847(12) Uani 1 1 d . . .
O2 O 0.7961(5) -0.2312(4) 0.5402(2) 0.0927(13) Uani 1 1 d . . .
O3 O 0.5923(3) 0.4135(3) 0.27432(17) 0.0628(8) Uani 1 1 d . . .
O4 O 0.3473(4) 0.4970(4) 0.3213(2) 0.0939(14) Uani 1 1 d . . .
O5 O 0.8066(3) 0.1630(3) 0.23431(16) 0.0612(8) Uani 1 1 d . . .
O6 O 1.0505(3) 0.0675(3) 0.18742(15) 0.0578(7) Uani 1 1 d . . .
O7 O 0.5191(5) 0.2934(4) 0.13025(15) 0.0804(11) Uani 1 1 d . . .
O8 O 0.3448(5) 0.1873(4) 0.11577(15) 0.0802(11) Uani 1 1 d . . .
O9 O -0.1423(3) 0.2874(3) 0.38120(13) 0.0503(6) Uani 1 1 d . . .
O10 O -0.0204(4) 0.4411(3) 0.38424(15) 0.0576(7) Uani 1 1 d . . .
O11 O -0.0215(5) 0.4250(4) 0.18036(17) 0.0873(12) Uani 1 1 d . . .
O12 O 0.1366(6) 0.5181(4) 0.2158(2) 0.0935(13) 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 0.04072(14) 0.05282(16) 0.05166(16) -0.00639(12) -0.00773(12) -0.01525(12)
Ag2 0.04607(16) 0.0777(2) 0.05105(17) -0.01687(15) 0.00107(13) -0.02995(15)
Ag3 0.05161(16) 0.04626(15) 0.05180(17) 0.00106(12) -0.00732(12) -0.02150(12)
Ag4 0.04545(15) 0.06101(18) 0.03971(14) -0.01087(12) -0.00902(11) -0.01378(13)
Ag5 0.04108(15) 0.05002(16) 0.0764(2) -0.01842(15) -0.00545(14) -0.01380(12)
Ag6 0.0911(3) 0.0930(3) 0.0936(3) 0.0040(3) -0.0173(3) -0.0296(3)
C1 0.0393(18) 0.056(2) 0.0427(19) 0.0007(16) -0.0106(15) -0.0171(16)
C2 0.0404(18) 0.051(2) 0.0427(19) -0.0039(15) -0.0055(14) -0.0176(15)
C3 0.0379(17) 0.053(2) 0.0399(18) -0.0056(15) -0.0072(14) -0.0101(15)
C4 0.053(2) 0.069(3) 0.047(2) 0.0106(18) -0.0144(17) -0.028(2)
C5 0.042(2) 0.081(3) 0.051(2) 0.004(2) -0.0120(17) -0.026(2)
C6 0.0389(18) 0.069(3) 0.0376(18) -0.0040(17) -0.0038(14) -0.0009(17)
C7 0.064(3) 0.046(2) 0.055(2) 0.0010(17) -0.013(2) -0.0020(19)
C8 0.064(3) 0.047(2) 0.061(3) -0.0133(18) -0.021(2) -0.0056(19)
C9 0.045(2) 0.046(2) 0.070(3) -0.0101(18) -0.0218(19) -0.0107(16)
C10 0.061(3) 0.051(2) 0.100(4) -0.018(2) -0.030(3) -0.013(2)
C11 0.0440(19) 0.0474(19) 0.053(2) -0.0132(16) -0.0124(16) -0.0127(16)
C12 0.060(3) 0.066(3) 0.097(4) -0.037(3) -0.016(3) -0.019(2)
C13 0.071(3) 0.092(4) 0.039(2) -0.005(2) -0.001(2) -0.031(3)
C14 0.145(7) 0.224(11) 0.082(4) 0.016(5) -0.029(5) -0.144(8)
C15 0.0457(19) 0.0402(18) 0.0455(19) -0.0047(15) -0.0055(15) -0.0068(15)
C16 0.081(4) 0.072(3) 0.059(3) -0.018(3) 0.005(3) -0.011(3)
C17 0.068(3) 0.055(2) 0.057(3) 0.002(2) -0.003(2) -0.014(2)
C18 0.100(5) 0.076(4) 0.088(5) 0.022(3) -0.004(4) -0.034(4)
C19 0.099(5) 0.147(7) 0.076(4) -0.004(4) -0.028(4) -0.002(5)
C20 0.201(12) 0.193(11) 0.149(9) -0.058(8) -0.067(8) 0.096(9)
C21 0.089(4) 0.111(5) 0.073(4) -0.001(3) -0.032(3) -0.041(4)
C22 0.102(5) 0.150(7) 0.105(5) -0.046(5) -0.019(4) -0.039(5)
C23 0.058(2) 0.045(2) 0.072(3) -0.0111(19) 0.005(2) -0.0152(18)
C24 0.088(4) 0.044(2) 0.129(5) -0.022(3) 0.003(4) -0.021(3)
F1 0.100(7) 0.043(5) 0.226(17) -0.020(7) -0.059(8) -0.007(5)
F2 0.149(13) 0.101(6) 0.111(10) -0.023(5) -0.072(10) -0.039(8)
F3 0.113(7) 0.111(8) 0.152(12) -0.040(7) 0.005(7) -0.077(6)
F4 0.15(2) 0.137(18) 0.20(2) -0.099(14) 0.080(14) -0.108(17)
F5 0.094(9) 0.074(12) 0.32(4) -0.105(19) -0.023(17) -0.006(8)
F6 0.29(4) 0.15(2) 0.16(2) 0.004(16) -0.15(3) -0.12(2)
F10 0.065(3) 0.130(6) 0.100(5) -0.028(5) 0.030(3) -0.019(3)
F11 0.161(12) 0.118(8) 0.117(7) -0.082(7) 0.032(7) -0.053(8)
F12 0.117(6) 0.170(13) 0.047(3) 0.016(5) -0.003(4) 0.018(7)
F13 0.158(11) 0.089(6) 0.151(10) 0.034(5) -0.003(7) -0.066(6)
F14 0.118(7) 0.184(15) 0.229(15) 0.146(13) -0.088(9) -0.073(9)
F15 0.212(17) 0.119(6) 0.071(5) 0.009(4) 0.035(7) -0.001(8)
F16 0.058(7) 0.077(9) 0.21(3) -0.052(14) -0.040(12) -0.026(5)
F17 0.18(3) 0.058(8) 0.102(11) 0.027(7) -0.077(13) -0.058(13)
F18 0.17(2) 0.124(15) 0.078(8) -0.058(9) 0.024(11) -0.092(16)
F19 0.199(15) 0.107(10) 0.083(7) -0.038(7) -0.033(8) -0.070(9)
F20 0.057(5) 0.112(11) 0.30(3) -0.104(14) -0.038(9) -0.026(5)
F21 0.23(3) 0.070(8) 0.122(9) 0.021(7) -0.078(11) -0.080(12)
F25 0.11(2) 0.38(6) 0.087(16) -0.12(3) 0.003(14) -0.08(3)
F26 0.35(9) 0.14(4) 0.08(2) -0.04(2) 0.11(4) -0.15(6)
F27 0.19(5) 0.17(5) 0.10(2) -0.01(3) 0.04(3) 0.12(4)
F28 0.22(4) 0.089(16) 0.048(8) 0.022(8) -0.029(13) -0.06(2)
F29 0.18(3) 0.40(8) 0.086(16) 0.06(3) 0.003(18) -0.21(5)
F30 0.24(5) 0.087(16) 0.109(16) 0.037(11) 0.02(2) 0.00(2)
N1 0.0453(19) 0.086(3) 0.0450(19) 0.0019(19) -0.0054(15) 0.0031(19)
N2 0.090(4) 0.122(5) 0.075(3) -0.001(3) -0.019(3) -0.011(3)
N3 0.102(4) 0.111(5) 0.087(4) 0.003(3) -0.022(3) -0.026(4)
N4 0.077(3) 0.048(2) 0.081(3) -0.0082(18) -0.001(2) -0.0251(19)
O1 0.068(2) 0.137(4) 0.059(2) 0.020(2) -0.0296(17) -0.042(2)
O2 0.105(3) 0.077(3) 0.083(3) 0.010(2) -0.043(2) 0.012(2)
O3 0.0405(14) 0.0553(17) 0.097(2) -0.0259(16) -0.0127(15) -0.0100(13)
O4 0.0481(18) 0.092(3) 0.154(4) -0.066(3) 0.003(2) -0.0249(18)
O5 0.0445(15) 0.0592(17) 0.087(2) -0.0341(16) -0.0025(14) -0.0171(13)
O6 0.0461(15) 0.0637(18) 0.0685(19) -0.0243(15) -0.0062(13) -0.0150(13)
O7 0.099(3) 0.110(3) 0.0490(18) -0.0039(18) -0.0056(18) -0.061(2)
O8 0.084(2) 0.127(3) 0.0465(17) -0.0163(19) 0.0023(16) -0.059(2)
O9 0.0495(15) 0.0538(15) 0.0511(15) -0.0082(12) -0.0033(12) -0.0199(12)
O10 0.0612(17) 0.0414(14) 0.0697(19) -0.0118(13) 0.0027(14) -0.0166(13)
O11 0.107(3) 0.113(3) 0.060(2) 0.024(2) -0.021(2) -0.067(3)
O12 0.119(3) 0.088(3) 0.088(3) 0.013(2) -0.028(3) -0.052(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 O11 2.241(3) . ?
Ag1 O5 2.376(3) 1_455 ?
Ag1 O9 2.393(3) . ?
Ag1 O3 2.438(3) 1_455 ?
Ag1 Ag3 2.9842(5) . ?
Ag1 Ag5 2.9934(5) . ?
Ag1 Ag4 3.0606(5) . ?
Ag2 O7 2.274(3) . ?
Ag2 O3 2.335(3) . ?
Ag2 C1 2.343(4) . ?
Ag2 O5 2.517(3) . ?
Ag2 C2 2.635(4) . ?
Ag2 Ag5 2.9696(5) . ?
Ag2 Ag4 3.0491(5) . ?
Ag3 N4 2.208(4) . ?
Ag3 C1 2.287(4) . ?
Ag3 O9 2.393(3) . ?
Ag3 O1 2.590(3) 2_656 ?
Ag3 Ag4 2.9207(5) . ?
Ag3 Ag5 3.1005(6) . ?
Ag4 C1 2.158(4) . ?
Ag4 O8 2.273(3) . ?
Ag4 O6 2.285(3) 1_455 ?
Ag4 Ag5 2.9803(5) . ?
Ag5 C1 2.295(4) . ?
Ag5 O10 2.331(3) . ?
Ag5 O4 2.350(3) . ?
Ag5 O12 2.375(4) . ?
Ag6 N3 2.132(7) . ?
Ag6 N2 2.141(7) . ?
Ag6 O7 2.652(4) . ?
C1 C2 1.208(5) . ?
C2 C3 1.434(4) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.430(4) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O4 1.205(5) . ?
C9 O3 1.236(5) . ?
C9 C10 1.552(6) . ?
C10 F2 1.224(14) . ?
C10 F16 1.255(14) . ?
C10 F1 1.284(15) . ?
C10 F17 1.28(2) . ?
C10 F3 1.380(12) . ?
C10 F18 1.391(15) . ?
C11 O6 1.231(5) . ?
C11 O5 1.232(5) . ?
C11 C12 1.547(6) . ?
C12 F5 1.248(17) . ?
C12 F21 1.272(13) . ?
C12 F6 1.277(19) . ?
C12 F20 1.282(12) . ?
C12 F4 1.304(16) . ?
C12 F19 1.320(13) . ?
C13 O8 1.226(6) . ?
C13 O7 1.227(6) . ?
C13 C14 1.583(9) . ?
C14 F24 1.164(12) . ?
C14 F9 1.191(11) . ?
C14 F22 1.311(14) . ?
C14 F8 1.339(14) . ?
C14 F7 1.423(12) . ?
C14 F23 1.469(13) . ?
C15 O10 1.226(5) . ?
C15 O9 1.254(4) . ?
C15 C16 1.537(6) . ?
C16 F27 1.13(3) . ?
C16 F26 1.19(3) . ?
C16 F11 1.289(9) . ?
C16 F12 1.300(10) . ?
C16 F10 1.350(8) . ?
C16 F25 1.44(3) . ?
C17 O12 1.210(6) . ?
C17 O11 1.230(6) . ?
C17 C18 1.538(7) . ?
C18 F29 1.17(3) . ?
C18 F30 1.22(3) . ?
C18 F15 1.303(11) . ?
C18 F14 1.306(15) . ?
C18 F28 1.32(2) . ?
C18 F13 1.333(13) . ?
C19 N2 1.124(9) . ?
C19 C20 1.440(12) . ?
C20 H1 0.9600 . ?
C20 H2 0.9600 . ?
C20 H3 0.9600 . ?
C21 N3 1.106(9) . ?
C21 C22 1.447(11) . ?
C22 H9 0.9600 . ?
C22 H10 0.9600 . ?
C22 H11 0.9600 . ?
C23 N4 1.118(5) . ?
C23 C24 1.445(6) . ?
C24 H12 0.9600 . ?
C24 H13 0.9600 . ?
C24 H14 0.9600 . ?
N1 O2 1.213(6) . ?
N1 O1 1.228(6) . ?
O1 Ag3 2.590(3) 2_656 ?
O3 Ag1 2.438(3) 1_655 ?
O5 Ag1 2.376(3) 1_655 ?
O6 Ag4 2.285(3) 1_655 ?
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
O11 Ag1 O5 101.47(14) . 1_455 ?
O11 Ag1 O9 152.11(12) . . ?
O5 Ag1 O9 104.95(11) 1_455 . ?
O11 Ag1 O3 102.15(14) . 1_455 ?
O5 Ag1 O3 77.86(10) 1_455 1_455 ?
O9 Ag1 O3 92.08(11) . 1_455 ?
O11 Ag1 Ag3 124.51(12) . . ?
O5 Ag1 Ag3 83.21(8) 1_455 . ?
O9 Ag1 Ag3 51.43(7) . . ?
O3 Ag1 Ag3 132.28(9) 1_455 . ?
O11 Ag1 Ag5 79.34(10) . . ?
O5 Ag1 Ag5 136.05(7) 1_455 . ?
O9 Ag1 Ag5 75.51(7) . . ?
O3 Ag1 Ag5 145.63(7) 1_455 . ?
Ag3 Ag1 Ag5 62.487(13) . . ?
O11 Ag1 Ag4 68.56(12) . . ?
O5 Ag1 Ag4 80.15(7) 1_455 . ?
O9 Ag1 Ag4 107.27(7) . . ?
O3 Ag1 Ag4 153.81(7) 1_455 . ?
Ag3 Ag1 Ag4 57.770(12) . . ?
Ag5 Ag1 Ag4 58.970(13) . . ?
O7 Ag2 O3 110.07(13) . . ?
O7 Ag2 C1 122.84(13) . . ?
O3 Ag2 C1 119.28(13) . . ?
O7 Ag2 O5 96.32(13) . . ?
O3 Ag2 O5 77.06(9) . . ?
C1 Ag2 O5 120.42(12) . . ?
O7 Ag2 C2 142.28(12) . . ?
O3 Ag2 C2 107.55(12) . . ?
C1 Ag2 C2 27.30(12) . . ?
O5 Ag2 C2 94.67(11) . . ?
O7 Ag2 Ag5 112.16(11) . . ?
O3 Ag2 Ag5 85.83(7) . . ?
C1 Ag2 Ag5 49.47(10) . . ?
O5 Ag2 Ag5 150.51(8) . . ?
C2 Ag2 Ag5 67.65(8) . . ?
O7 Ag2 Ag4 78.29(9) . . ?
O3 Ag2 Ag4 143.94(7) . . ?
C1 Ag2 Ag4 44.85(9) . . ?
O5 Ag2 Ag4 138.27(6) . . ?
C2 Ag2 Ag4 69.66(8) . . ?
Ag5 Ag2 Ag4 59.344(13) . . ?
N4 Ag3 C1 121.29(15) . . ?
N4 Ag3 O9 117.51(13) . . ?
C1 Ag3 O9 120.59(12) . . ?
N4 Ag3 O1 88.18(16) . 2_656 ?
C1 Ag3 O1 100.74(12) . 2_656 ?
O9 Ag3 O1 88.62(12) . 2_656 ?
N4 Ag3 Ag4 103.29(11) . . ?
C1 Ag3 Ag4 47.04(9) . . ?
O9 Ag3 Ag4 111.77(7) . . ?
O1 Ag3 Ag4 147.22(8) 2_656 . ?
N4 Ag3 Ag1 115.67(12) . . ?
C1 Ag3 Ag1 94.37(10) . . ?
O9 Ag3 Ag1 51.43(7) . . ?
O1 Ag3 Ag1 139.14(10) 2_656 . ?
Ag4 Ag3 Ag1 62.428(12) . . ?
N4 Ag3 Ag5 162.52(11) . . ?
C1 Ag3 Ag5 47.52(10) . . ?
O9 Ag3 Ag5 73.41(7) . . ?
O1 Ag3 Ag5 106.38(10) 2_656 . ?
Ag4 Ag3 Ag5 59.246(11) . . ?
Ag1 Ag3 Ag5 58.902(12) . . ?
C1 Ag4 O8 125.89(14) . . ?
C1 Ag4 O6 131.79(13) . 1_455 ?
O8 Ag4 O6 91.32(12) . 1_455 ?
C1 Ag4 Ag3 50.86(10) . . ?
O8 Ag4 Ag3 170.86(12) . . ?
O6 Ag4 Ag3 87.30(8) 1_455 . ?
C1 Ag4 Ag5 49.97(11) . . ?
O8 Ag4 Ag5 122.40(10) . . ?
O6 Ag4 Ag5 136.94(7) 1_455 . ?
Ag3 Ag4 Ag5 63.382(13) . . ?
C1 Ag4 Ag2 49.98(10) . . ?
O8 Ag4 Ag2 79.27(9) . . ?
O6 Ag4 Ag2 163.34(7) 1_455 . ?
Ag3 Ag4 Ag2 99.803(13) . . ?
Ag5 Ag4 Ag2 58.999(11) . . ?
C1 Ag4 Ag1 95.00(10) . . ?
O8 Ag4 Ag1 128.75(11) . . ?
O6 Ag4 Ag1 79.04(7) 1_455 . ?
Ag3 Ag4 Ag1 59.803(11) . . ?
Ag5 Ag4 Ag1 59.390(11) . . ?
Ag2 Ag4 Ag1 117.569(15) . . ?
C1 Ag5 O10 122.56(12) . . ?
C1 Ag5 O4 112.77(13) . . ?
O10 Ag5 O4 94.38(12) . . ?
C1 Ag5 O12 125.53(15) . . ?
O10 Ag5 O12 106.42(15) . . ?
O4 Ag5 O12 83.27(17) . . ?
C1 Ag5 Ag2 50.91(9) . . ?
O10 Ag5 Ag2 160.70(8) . . ?
O4 Ag5 Ag2 75.36(9) . . ?
O12 Ag5 Ag2 88.83(12) . . ?
C1 Ag5 Ag4 46.06(9) . . ?
O10 Ag5 Ag4 129.97(7) . . ?
O4 Ag5 Ag4 135.61(9) . . ?
O12 Ag5 Ag4 85.25(11) . . ?
Ag2 Ag5 Ag4 61.656(12) . . ?
C1 Ag5 Ag1 93.96(9) . . ?
O10 Ag5 Ag1 73.58(8) . . ?
O4 Ag5 Ag1 152.90(11) . . ?
O12 Ag5 Ag1 77.31(11) . . ?
Ag2 Ag5 Ag1 122.391(16) . . ?
Ag4 Ag5 Ag1 61.640(11) . . ?
C1 Ag5 Ag3 47.31(9) . . ?
O10 Ag5 Ag3 81.37(7) . . ?
O4 Ag5 Ag3 145.02(13) . . ?
O12 Ag5 Ag3 131.37(10) . . ?
Ag2 Ag5 Ag3 97.580(15) . . ?
Ag4 Ag5 Ag3 57.372(13) . . ?
Ag1 Ag5 Ag3 58.611(10) . . ?
N3 Ag6 N2 164.8(2) . . ?
N3 Ag6 O7 88.8(2) . . ?
N2 Ag6 O7 99.6(2) . . ?
C2 C1 Ag4 150.4(3) . . ?
C2 C1 Ag3 108.0(3) . . ?
Ag4 C1 Ag3 82.10(12) . . ?
C2 C1 Ag5 123.8(3) . . ?
Ag4 C1 Ag5 83.97(13) . . ?
Ag3 C1 Ag5 85.18(13) . . ?
C2 C1 Ag2 89.9(3) . . ?
Ag4 C1 Ag2 85.17(13) . . ?
Ag3 C1 Ag2 161.10(18) . . ?
Ag5 C1 Ag2 79.62(12) . . ?
C1 C2 C3 173.8(4) . . ?
C1 C2 Ag2 62.8(2) . . ?
C3 C2 Ag2 122.3(2) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 119.7(2) . . ?
C8 C3 C2 120.1(2) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 119.8(3) . . ?
C5 C6 N1 120.1(3) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
O4 C9 O3 129.4(4) . . ?
O4 C9 C10 114.4(4) . . ?
O3 C9 C10 116.2(4) . . ?
F2 C10 F16 66.1(13) . . ?
F2 C10 F1 114.0(10) . . ?
F16 C10 F1 129.8(12) . . ?
F2 C10 F17 121.8(12) . . ?
F16 C10 F17 111.5(16) . . ?
F1 C10 F17 22.0(19) . . ?
F2 C10 F3 104.6(7) . . ?
F16 C10 F3 40.5(13) . . ?
F1 C10 F3 103.2(10) . . ?
F17 C10 F3 81.3(15) . . ?
F2 C10 F18 38.1(11) . . ?
F16 C10 F18 102.5(12) . . ?
F1 C10 F18 82.7(17) . . ?
F17 C10 F18 99.1(17) . . ?
F3 C10 F18 135.4(9) . . ?
F2 C10 C9 114.6(7) . . ?
F16 C10 C9 115.4(7) . . ?
F1 C10 C9 109.3(8) . . ?
F17 C10 C9 116.9(11) . . ?
F3 C10 C9 110.3(6) . . ?
F18 C10 C9 108.9(8) . . ?
O6 C11 O5 129.8(4) . . ?
O6 C11 C12 114.6(4) . . ?
O5 C11 C12 115.6(4) . . ?
F5 C12 F21 35.0(14) . . ?
F5 C12 F6 108.7(15) . . ?
F21 C12 F6 133.3(14) . . ?
F5 C12 F20 130.7(11) . . ?
F21 C12 F20 111.2(12) . . ?
F6 C12 F20 66.4(14) . . ?
F5 C12 F4 102.5(14) . . ?
F21 C12 F4 71.2(14) . . ?
F6 C12 F4 108.4(16) . . ?
F20 C12 F4 44.9(12) . . ?
F5 C12 F19 69.7(16) . . ?
F21 C12 F19 102.7(9) . . ?
F6 C12 F19 43.0(16) . . ?
F20 C12 F19 105.3(11) . . ?
F4 C12 F19 134.5(11) . . ?
F5 C12 C11 113.6(11) . . ?
F21 C12 C11 112.5(8) . . ?
F6 C12 C11 110.0(11) . . ?
F20 C12 C11 113.8(7) . . ?
F4 C12 C11 113.3(9) . . ?
F19 C12 C11 110.6(8) . . ?
O8 C13 O7 130.7(4) . . ?
O8 C13 C14 114.3(4) . . ?
O7 C13 C14 115.0(5) . . ?
F24 C14 F9 123.5(10) . . ?
F24 C14 F22 113.5(12) . . ?
F9 C14 F22 59.9(7) . . ?
F24 C14 F8 67.9(9) . . ?
F9 C14 F8 110.0(11) . . ?
F22 C14 F8 55.0(9) . . ?
F24 C14 F7 34.4(7) . . ?
F9 C14 F7 112.2(10) . . ?
F22 C14 F7 140.6(9) . . ?
F8 C14 F7 102.3(7) . . ?
F24 C14 F23 110.8(10) . . ?
F9 C14 F23 37.6(6) . . ?
F22 C14 F23 97.5(7) . . ?
F8 C14 F23 143.0(9) . . ?
F7 C14 F23 83.7(8) . . ?
F24 C14 C13 117.7(8) . . ?
F9 C14 C13 116.1(7) . . ?
F22 C14 C13 110.3(8) . . ?
F8 C14 C13 107.9(8) . . ?
F7 C14 C13 107.3(7) . . ?
F23 C14 C13 104.8(7) . . ?
O10 C15 O9 128.9(4) . . ?
O10 C15 C16 116.8(4) . . ?
O9 C15 C16 114.3(4) . . ?
F27 C16 F26 119(3) . . ?
F27 C16 F11 37(5) . . ?
F26 C16 F11 127.8(18) . . ?
F27 C16 F12 132(2) . . ?
F26 C16 F12 38(4) . . ?
F11 C16 F12 112.7(9) . . ?
F27 C16 F10 69(5) . . ?
F26 C16 F10 67(4) . . ?
F11 C16 F10 104.3(7) . . ?
F12 C16 F10 104.4(7) . . ?
F27 C16 F25 93(3) . . ?
F26 C16 F25 98(3) . . ?
F11 C16 F25 57(3) . . ?
F12 C16 F25 63(3) . . ?
F10 C16 F25 142.5(11) . . ?
F27 C16 C15 117(2) . . ?
F26 C16 C15 117.4(18) . . ?
F11 C16 C15 113.8(7) . . ?
F12 C16 C15 110.4(6) . . ?
F10 C16 C15 110.7(5) . . ?
F25 C16 C15 106.7(12) . . ?
O12 C17 O11 129.5(5) . . ?
O12 C17 C18 115.5(5) . . ?
O11 C17 C18 115.0(5) . . ?
F29 C18 F30 108(3) . . ?
F29 C18 F15 68(3) . . ?
F30 C18 F15 126.4(16) . . ?
F29 C18 F14 131(3) . . ?
F30 C18 F14 29(3) . . ?
F15 C18 F14 113.7(14) . . ?
F29 C18 F28 110(2) . . ?
F30 C18 F28 88(2) . . ?
F15 C18 F28 50.4(16) . . ?
F14 C18 F28 65(2) . . ?
F29 C18 F13 42(4) . . ?
F30 C18 F13 74(3) . . ?
F15 C18 F13 108.1(10) . . ?
F14 C18 F13 102.2(11) . . ?
F28 C18 F13 132.6(10) . . ?
F29 C18 C17 115(2) . . ?
F30 C18 C17 117.4(15) . . ?
F15 C18 C17 110.8(7) . . ?
F14 C18 C17 109.1(8) . . ?
F28 C18 C17 114.6(9) . . ?
F13 C18 C17 112.7(9) . . ?
N2 C19 C20 179.7(11) . . ?
C19 C20 H1 109.5 . . ?
C19 C20 H2 109.5 . . ?
H1 C20 H2 109.5 . . ?
C19 C20 H3 109.5 . . ?
H1 C20 H3 109.5 . . ?
H2 C20 H3 109.5 . . ?
N3 C21 C22 178.1(8) . . ?
C21 C22 H9 109.5 . . ?
C21 C22 H10 109.5 . . ?
H9 C22 H10 109.5 . . ?
C21 C22 H11 109.5 . . ?
H9 C22 H11 109.5 . . ?
H10 C22 H11 109.5 . . ?
N4 C23 C24 179.1(6) . . ?
C23 C24 H12 109.5 . . ?
C23 C24 H13 109.5 . . ?
H12 C24 H13 109.5 . . ?
C23 C24 H14 109.5 . . ?
H12 C24 H14 109.5 . . ?
H13 C24 H14 109.5 . . ?
O2 N1 O1 123.1(4) . . ?
O2 N1 C6 119.1(4) . . ?
O1 N1 C6 117.8(4) . . ?
C19 N2 Ag6 175.8(6) . . ?
C21 N3 Ag6 175.5(6) . . ?
C23 N4 Ag3 175.6(4) . . ?
N1 O1 Ag3 116.8(3) . 2_656 ?
C9 O3 Ag2 117.4(3) . . ?
C9 O3 Ag1 135.4(3) . 1_655 ?
Ag2 O3 Ag1 104.29(11) . 1_655 ?
C9 O4 Ag5 131.5(3) . . ?
C11 O5 Ag1 122.1(2) . 1_655 ?
C11 O5 Ag2 132.3(3) . . ?
Ag1 O5 Ag2 100.70(10) 1_655 . ?
C11 O6 Ag4 128.1(3) . 1_655 ?
C13 O7 Ag2 124.0(3) . . ?
C13 O7 Ag6 141.7(3) . . ?
Ag2 O7 Ag6 94.09(12) . . ?
C13 O8 Ag4 123.0(3) . . ?
C15 O9 Ag3 118.3(2) . . ?
C15 O9 Ag1 110.0(2) . . ?
Ag3 O9 Ag1 77.14(8) . . ?
C15 O10 Ag5 118.4(2) . . ?
C17 O11 Ag1 123.6(3) . . ?
C17 O12 Ag5 119.9(3) . . ?
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full 29.77
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max 1.108
_refine_diff_density_min -1.501
_refine_diff_density_rms 0.100
#===END
data_729722
_database_code_depnum_ccdc_archive 'CCDC 729722'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 11'
_chemical_melting_point ?
_chemical_formula_moiety '(Ag C8 H4 N O2), 2(Ag2 C5 F6 O4), 4.5(H2 O)'
_chemical_formula_sum 'C18 H13 Ag5 F12 N O14.50'
_chemical_formula_weight 1242.64
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'
F F 0.0171 0.0103 '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 Triclinic
_symmetry_space_group_name_H-M P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 11.269(6)
_cell_length_b 11.597(6)
_cell_length_c 11.940(6)
_cell_angle_alpha 104.313(10)
_cell_angle_beta 100.425(9)
_cell_angle_gamma 101.915(11)
_cell_volume 1434.5(12)
_cell_formula_units_Z 2
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 562
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Plate
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.31
_exptl_crystal_size_min 0.21
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.877
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1174
_exptl_absorpt_coefficient_mu 3.503
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.3736
_exptl_absorpt_correction_T_max 0.5266
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 'BrukerAXS Kappa APEX2 CCD'
_diffrn_measurement_method 'Phi scan and Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 45714
_diffrn_reflns_av_R_equivalents 0.0284
_diffrn_reflns_av_sigmaI/netI 0.0146
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_theta_min 2.94
_diffrn_reflns_theta_max 26.01
_reflns_number_total 5606
_reflns_number_gt 5198
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'BrukerAXS APEX2 Suite 2.1.4'
_computing_cell_refinement 'BrukerAXS APEX2 Suite 2.1.4'
_computing_data_reduction 'BrukerAXS APEX2 Suite 2.1.4'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BrukerAXS APEX2 Suite 2.1.4'
_computing_publication_material 'BrukerAXS APEX2 Suite 2.1.4'
_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^)+(0.0181P)^2^+4.0055P] 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 5606
_refine_ls_number_parameters 448
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0270
_refine_ls_R_factor_gt 0.0245
_refine_ls_wR_factor_ref 0.0568
_refine_ls_wR_factor_gt 0.0553
_refine_ls_goodness_of_fit_ref 1.055
_refine_ls_restrained_S_all 1.055
_refine_ls_shift/su_max 0.001
_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 0.87003(3) 0.91125(3) 0.35934(3) 0.04311(8) Uani 1 1 d . . .
Ag2 Ag 0.61565(3) 0.62322(2) 0.47308(3) 0.03595(8) Uani 1 1 d . . .
Ag3 Ag 0.87634(2) 0.79289(3) 0.57980(2) 0.03029(7) Uani 1 1 d . . .
Ag4 Ag 0.69205(3) 0.79073(4) 0.73702(3) 0.05234(10) Uani 1 1 d . . .
Ag5 Ag 0.67226(3) 0.88744(3) 0.50874(3) 0.04033(8) Uani 1 1 d . . .
C1 C 0.7529(3) 0.7377(3) 0.4058(3) 0.0252(6) Uani 1 1 d . . .
C2 C 0.7387(3) 0.7021(3) 0.2980(3) 0.0283(7) Uani 1 1 d . . .
C3 C 0.7093(2) 0.64891(19) 0.17159(13) 0.0273(7) Uani 1 1 d G . .
C4 C 0.7605(2) 0.5557(2) 0.12049(17) 0.0329(8) Uani 1 1 d G . .
H4 H 0.8178 0.5299 0.1684 0.040 Uiso 1 1 calc R . .
C5 C 0.7259(2) 0.50105(19) -0.00220(17) 0.0339(8) Uani 1 1 d G . .
H5 H 0.7602 0.4387 -0.0364 0.041 Uiso 1 1 calc R . .
C6 C 0.6403(2) 0.5396(2) -0.07380(13) 0.0301(7) Uani 1 1 d G . .
C7 C 0.5891(2) 0.6328(2) -0.02271(16) 0.0328(7) Uani 1 1 d G . .
H7 H 0.5318 0.6586 -0.0706 0.039 Uiso 1 1 calc R . .
C8 C 0.6236(2) 0.68749(18) 0.09999(17) 0.0326(7) Uani 1 1 d G . .
H8 H 0.5894 0.7499 0.1342 0.039 Uiso 1 1 calc R . .
C9 C 0.9337(3) 0.7384(3) 0.8145(3) 0.0301(7) Uani 1 1 d . . .
C10 C 1.0243(3) 0.7239(3) 0.9208(3) 0.0321(7) Uani 1 1 d . . .
C11 C 1.0388(3) 0.8254(3) 1.0374(3) 0.0285(7) Uani 1 1 d . . .
C12 C 1.1085(3) 0.8127(3) 1.1547(3) 0.0318(7) Uani 1 1 d . . .
C13 C 1.1476(3) 0.9346(3) 1.2588(3) 0.0291(7) Uani 1 1 d . . .
C14 C 0.4181(3) 0.6878(3) 0.5992(3) 0.0268(7) Uani 1 1 d . . .
C15 C 0.2953(3) 0.6738(3) 0.6402(3) 0.0289(7) Uani 1 1 d . . .
C16 C 0.1707(3) 0.6263(3) 0.5462(3) 0.0307(7) Uani 1 1 d . . .
C17 C 0.1469(3) 0.7001(3) 0.4579(3) 0.0284(7) Uani 1 1 d . . .
C18 C 0.1696(3) 0.8417(3) 0.5116(3) 0.0264(7) Uani 1 1 d . . .
F1 F 1.1380(2) 0.7289(3) 0.8984(2) 0.0565(7) Uani 1 1 d . . .
F2 F 0.9840(3) 0.6136(2) 0.9375(2) 0.0518(6) Uani 1 1 d . . .
F3 F 0.9246(2) 0.8335(3) 1.0478(2) 0.0535(7) Uani 1 1 d . . .
F4 F 1.0983(3) 0.9330(2) 1.0255(2) 0.0522(6) Uani 1 1 d . . .
F5 F 1.2103(2) 0.7750(2) 1.1359(2) 0.0548(7) Uani 1 1 d . . .
F6 F 1.0343(3) 0.7241(2) 1.1832(2) 0.0626(8) Uani 1 1 d . . .
F7 F 0.2949(2) 0.5926(2) 0.7058(2) 0.0457(6) Uani 1 1 d . . .
F8 F 0.2920(2) 0.7813(2) 0.71451(19) 0.0409(5) Uani 1 1 d . . .
F9 F 0.1622(2) 0.50960(18) 0.4831(2) 0.0450(6) Uani 1 1 d . . .
F10 F 0.07950(19) 0.6229(2) 0.6050(2) 0.0428(5) Uani 1 1 d . . .
F11 F 0.2209(2) 0.6789(2) 0.3823(2) 0.0438(5) Uani 1 1 d . . .
F12 F 0.0271(2) 0.6494(2) 0.3942(2) 0.0444(5) Uani 1 1 d . . .
N1 N 0.5985(3) 0.4785(3) -0.1992(3) 0.0384(7) Uani 1 1 d . . .
O1 O 0.5405(3) 0.5270(3) -0.2620(2) 0.0520(8) Uani 1 1 d . . .
O2 O 0.6197(4) 0.3802(3) -0.2359(3) 0.0666(10) Uani 1 1 d . . .
O3 O 0.9832(2) 0.8043(3) 0.7588(2) 0.0381(6) Uani 1 1 d . . .
O4 O 0.8227(2) 0.6874(3) 0.7996(3) 0.0469(7) Uani 1 1 d . . .
O5 O 1.2586(2) 0.9953(2) 1.2814(2) 0.0396(6) Uani 1 1 d . . .
O6 O 1.0660(2) 0.9609(3) 1.3085(2) 0.0425(6) Uani 1 1 d . . .
O7 O 0.4308(2) 0.5933(2) 0.5311(2) 0.0315(5) Uani 1 1 d . . .
O8 O 0.4933(2) 0.7904(2) 0.6418(3) 0.0421(6) Uani 1 1 d . . .
O9 O 0.0819(2) 0.8767(2) 0.5467(2) 0.0338(5) Uani 1 1 d . . .
O10 O 0.2724(2) 0.9049(2) 0.5142(3) 0.0403(6) Uani 1 1 d . . .
O1W O 0.7809(3) 0.9832(3) 0.1819(3) 0.0496(7) Uani 1 1 d . . .
H9 H 0.7147 1.0050 0.2045 0.074 Uiso 1 1 d R . .
H10 H 0.8393 1.0560 0.2080 0.074 Uiso 1 1 d R . .
O2W O 0.6415(4) 0.8964(4) 0.9229(3) 0.0738(10) Uani 1 1 d . . .
H11 H 0.7129 0.8806 0.9545 0.111 Uiso 1 1 d R . .
H12 H 0.6737 0.9684 0.9102 0.111 Uiso 1 1 d R . .
O3W O 0.5298(3) 0.9708(3) 0.2210(3) 0.0653(9) Uani 1 1 d . . .
H13 H 0.4936 0.9289 0.1440 0.098 Uiso 1 1 d R . .
H14 H 0.5011 1.0333 0.2572 0.098 Uiso 1 1 d R . .
O4W O 0.4743(3) 0.8750(4) 0.4077(4) 0.0782(12) Uani 1 1 d . . .
H15 H 0.4166 0.9077 0.3741 0.117 Uiso 1 1 d R . .
H16 H 0.4462 0.7984 0.3562 0.117 Uiso 1 1 d R . .
O5W O 0.4197(7) 0.8447(8) 0.9870(7) 0.078(2) Uani 0.50 1 d P . .
H17 H 0.4819 0.8621 0.9510 0.116 Uiso 0.50 1 d PR . .
H18 H 0.3772 0.7648 0.9552 0.116 Uiso 0.50 1 d PR . .
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 0.04591(17) 0.02961(15) 0.05093(18) 0.01038(13) 0.02041(14) -0.00183(12)
Ag2 0.03481(15) 0.03042(14) 0.04031(16) 0.00831(11) 0.01840(12) -0.00182(11)
Ag3 0.02256(12) 0.04330(15) 0.02115(12) 0.00855(10) 0.00279(9) 0.00384(10)
Ag4 0.02983(15) 0.0711(2) 0.0602(2) 0.02969(18) 0.00781(14) 0.01261(15)
Ag5 0.04068(16) 0.03225(15) 0.04347(17) 0.00383(12) 0.00724(13) 0.01136(12)
C1 0.0235(15) 0.0253(16) 0.0246(16) 0.0072(13) 0.0067(13) 0.0011(12)
C2 0.0257(16) 0.0276(17) 0.0285(17) 0.0072(13) 0.0073(13) 0.0016(13)
C3 0.0290(17) 0.0245(16) 0.0252(16) 0.0055(13) 0.0085(13) 0.0011(13)
C4 0.0356(19) 0.0376(19) 0.0258(17) 0.0119(15) 0.0041(15) 0.0099(15)
C5 0.041(2) 0.0341(19) 0.0281(17) 0.0049(14) 0.0126(15) 0.0143(16)
C6 0.0346(18) 0.0320(18) 0.0201(15) 0.0053(13) 0.0084(14) 0.0029(14)
C7 0.0345(18) 0.0352(19) 0.0272(17) 0.0082(14) 0.0046(15) 0.0100(15)
C8 0.0394(19) 0.0302(18) 0.0255(17) 0.0021(14) 0.0106(15) 0.0082(15)
C9 0.0320(18) 0.0345(18) 0.0212(16) 0.0046(14) 0.0030(14) 0.0107(15)
C10 0.0323(18) 0.040(2) 0.0269(17) 0.0113(15) 0.0073(14) 0.0141(15)
C11 0.0275(16) 0.0300(17) 0.0281(17) 0.0100(14) 0.0045(14) 0.0083(13)
C12 0.0383(19) 0.0284(17) 0.0254(17) 0.0082(14) 0.0026(15) 0.0060(15)
C13 0.0319(18) 0.0310(18) 0.0226(16) 0.0076(13) 0.0057(14) 0.0053(14)
C14 0.0224(15) 0.0325(18) 0.0278(16) 0.0147(14) 0.0039(13) 0.0075(13)
C15 0.0325(18) 0.0293(17) 0.0300(17) 0.0141(14) 0.0110(14) 0.0100(14)
C16 0.0244(16) 0.0263(17) 0.043(2) 0.0104(15) 0.0135(15) 0.0043(13)
C17 0.0218(15) 0.0313(17) 0.0309(17) 0.0082(14) 0.0064(13) 0.0060(13)
C18 0.0237(16) 0.0299(17) 0.0280(16) 0.0138(13) 0.0059(13) 0.0066(13)
F1 0.0401(13) 0.103(2) 0.0356(12) 0.0176(13) 0.0130(11) 0.0387(14)
F2 0.0771(17) 0.0314(12) 0.0402(13) 0.0096(10) -0.0015(12) 0.0147(11)
F3 0.0383(12) 0.0804(18) 0.0380(13) 0.0008(12) 0.0075(10) 0.0288(12)
F4 0.0746(17) 0.0341(12) 0.0409(13) 0.0201(10) 0.0007(12) 0.0002(11)
F5 0.0577(15) 0.0591(15) 0.0414(13) -0.0024(11) -0.0068(11) 0.0390(13)
F6 0.095(2) 0.0384(13) 0.0367(13) 0.0175(11) 0.0026(13) -0.0161(13)
F7 0.0463(13) 0.0591(15) 0.0520(14) 0.0396(12) 0.0220(11) 0.0205(11)
F8 0.0446(12) 0.0399(12) 0.0350(11) 0.0015(9) 0.0146(10) 0.0116(10)
F9 0.0366(12) 0.0208(10) 0.0660(15) 0.0017(10) 0.0069(11) 0.0012(9)
F10 0.0268(10) 0.0488(13) 0.0624(15) 0.0269(11) 0.0224(10) 0.0079(9)
F11 0.0505(13) 0.0491(13) 0.0390(12) 0.0118(10) 0.0226(11) 0.0197(11)
F12 0.0296(11) 0.0403(12) 0.0494(13) 0.0059(10) -0.0068(10) 0.0026(9)
N1 0.0390(17) 0.0453(19) 0.0255(15) 0.0040(14) 0.0093(14) 0.0061(14)
O1 0.0546(18) 0.067(2) 0.0257(14) 0.0093(13) -0.0021(13) 0.0145(15)
O2 0.096(3) 0.061(2) 0.0366(16) -0.0069(15) 0.0146(17) 0.035(2)
O3 0.0353(14) 0.0516(16) 0.0259(12) 0.0161(11) 0.0034(11) 0.0065(12)
O4 0.0303(14) 0.0617(19) 0.0470(16) 0.0269(14) 0.0004(12) 0.0037(13)
O5 0.0298(13) 0.0409(15) 0.0370(14) 0.0003(11) 0.0100(11) -0.0025(11)
O6 0.0322(14) 0.0515(17) 0.0376(14) 0.0032(12) 0.0140(12) 0.0048(12)
O7 0.0301(12) 0.0308(13) 0.0349(13) 0.0095(10) 0.0137(10) 0.0064(10)
O8 0.0257(13) 0.0324(14) 0.0597(18) 0.0043(12) 0.0072(12) 0.0037(11)
O9 0.0295(13) 0.0304(13) 0.0440(15) 0.0103(11) 0.0174(11) 0.0071(10)
O10 0.0254(13) 0.0337(14) 0.0646(18) 0.0185(13) 0.0152(12) 0.0052(10)
O1W 0.0500(17) 0.0478(17) 0.0486(17) 0.0075(13) 0.0160(14) 0.0122(14)
O2W 0.085(3) 0.075(2) 0.056(2) 0.0196(18) 0.017(2) 0.009(2)
O3W 0.071(2) 0.057(2) 0.065(2) 0.0077(17) 0.0263(19) 0.0172(17)
O4W 0.0436(19) 0.138(4) 0.079(3) 0.060(3) 0.0227(18) 0.041(2)
O5W 0.046(4) 0.106(6) 0.066(5) 0.026(4) 0.003(3) -0.004(4)
_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 O9 2.338(3) 2_676 ?
Ag1 O6 2.389(3) 1_554 ?
Ag1 C1 2.412(3) . ?
Ag1 C2 2.421(3) . ?
Ag1 O1W 2.578(3) . ?
Ag1 Ag5 3.1071(12) . ?
Ag1 Ag3 3.2522(13) . ?
Ag2 C1 2.220(3) . ?
Ag2 O7 2.298(3) . ?
Ag2 O7 2.443(3) 2_666 ?
Ag2 Ag5 2.9029(16) . ?
Ag2 Ag3 3.0240(13) . ?
Ag2 Ag4 3.1221(14) . ?
Ag3 C1 2.143(3) . ?
Ag3 O3 2.214(3) . ?
Ag3 O9 2.462(3) 1_655 ?
Ag3 Ag5 2.8295(11) . ?
Ag3 Ag4 3.0415(12) . ?
Ag4 O4 2.222(3) . ?
Ag4 O8 2.320(3) . ?
Ag4 O2W 2.480(4) . ?
Ag4 O5 2.502(3) 2_777 ?
Ag4 Ag5 3.1830(14) . ?
Ag5 O4W 2.294(3) . ?
Ag5 C1 2.313(3) . ?
Ag5 O5 2.430(3) 2_777 ?
Ag5 O10 2.455(3) 2_676 ?
C1 C2 1.219(5) . ?
C2 C3 1.430(4) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.431(3) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O4 1.229(4) . ?
C9 O3 1.244(4) . ?
C9 C10 1.545(5) . ?
C10 F2 1.342(4) . ?
C10 F1 1.348(4) . ?
C10 C11 1.542(5) . ?
C11 F3 1.335(4) . ?
C11 F4 1.343(4) . ?
C11 C12 1.534(5) . ?
C12 F6 1.339(4) . ?
C12 F5 1.345(4) . ?
C12 C13 1.554(5) . ?
C13 O6 1.231(4) . ?
C13 O5 1.247(4) . ?
C14 O8 1.234(4) . ?
C14 O7 1.245(4) . ?
C14 C15 1.540(5) . ?
C15 F8 1.352(4) . ?
C15 F7 1.366(4) . ?
C15 C16 1.529(5) . ?
C16 F10 1.345(4) . ?
C16 F9 1.351(4) . ?
C16 C17 1.535(5) . ?
C17 F11 1.348(4) . ?
C17 F12 1.351(4) . ?
C17 C18 1.556(5) . ?
C18 O10 1.227(4) . ?
C18 O9 1.244(4) . ?
N1 O2 1.205(4) . ?
N1 O1 1.220(4) . ?
O5 Ag5 2.430(3) 2_777 ?
O5 Ag4 2.502(3) 2_777 ?
O6 Ag1 2.389(3) 1_556 ?
O7 Ag2 2.443(3) 2_666 ?
O9 Ag1 2.338(3) 2_676 ?
O9 Ag3 2.462(3) 1_455 ?
O10 Ag5 2.456(3) 2_676 ?
O1W H9 0.9000 . ?
O1W H10 0.9000 . ?
O2W H11 0.8994 . ?
O2W H12 0.8999 . ?
O3W H13 0.9000 . ?
O3W H14 0.9000 . ?
O4W H15 0.8995 . ?
O4W H16 0.9002 . ?
O5W H17 0.9001 . ?
O5W H18 0.9000 . ?
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
O9 Ag1 O6 84.19(9) 2_676 1_554 ?
O9 Ag1 C1 131.15(10) 2_676 . ?
O6 Ag1 C1 135.11(11) 1_554 . ?
O9 Ag1 C2 153.76(10) 2_676 . ?
O6 Ag1 C2 122.05(11) 1_554 . ?
C1 Ag1 C2 29.23(11) . . ?
O9 Ag1 O1W 80.29(10) 2_676 . ?
O6 Ag1 O1W 85.81(10) 1_554 . ?
C1 Ag1 O1W 121.96(11) . . ?
C2 Ag1 O1W 99.74(11) . . ?
O9 Ag1 Ag5 85.67(6) 2_676 . ?
O6 Ag1 Ag5 161.13(7) 1_554 . ?
C1 Ag1 Ag5 47.53(8) . . ?
C2 Ag1 Ag5 69.25(8) . . ?
O1W Ag1 Ag5 108.09(7) . . ?
O9 Ag1 Ag3 103.37(7) 2_676 . ?
O6 Ag1 Ag3 114.62(7) 1_554 . ?
C1 Ag1 Ag3 41.20(8) . . ?
C2 Ag1 Ag3 67.92(8) . . ?
O1W Ag1 Ag3 159.40(7) . . ?
Ag5 Ag1 Ag3 52.78(2) . . ?
C1 Ag2 O7 148.48(11) . . ?
C1 Ag2 O7 133.06(10) . 2_666 ?
O7 Ag2 O7 76.79(9) . 2_666 ?
C1 Ag2 Ag5 51.61(9) . . ?
O7 Ag2 Ag5 99.85(6) . . ?
O7 Ag2 Ag5 173.04(6) 2_666 . ?
C1 Ag2 Ag3 45.07(9) . . ?
O7 Ag2 Ag3 135.76(7) . . ?
O7 Ag2 Ag3 121.36(6) 2_666 . ?
Ag5 Ag2 Ag3 56.988(19) . . ?
C1 Ag2 Ag4 97.32(9) . . ?
O7 Ag2 Ag4 76.87(7) . . ?
O7 Ag2 Ag4 109.47(6) 2_666 . ?
Ag5 Ag2 Ag4 63.66(2) . . ?
Ag3 Ag2 Ag4 59.296(17) . . ?
C1 Ag3 O3 166.27(11) . . ?
C1 Ag3 O9 103.49(11) . 1_655 ?
O3 Ag3 O9 85.18(10) . 1_655 ?
C1 Ag3 Ag5 53.31(9) . . ?
O3 Ag3 Ag5 131.19(7) . . ?
O9 Ag3 Ag5 120.06(7) 1_655 . ?
C1 Ag3 Ag2 47.19(8) . . ?
O3 Ag3 Ag2 121.09(7) . . ?
O9 Ag3 Ag2 147.04(6) 1_655 . ?
Ag5 Ag3 Ag2 59.35(4) . . ?
C1 Ag3 Ag4 101.51(9) . . ?
O3 Ag3 Ag4 73.45(8) . . ?
O9 Ag3 Ag4 150.84(6) 1_655 . ?
Ag5 Ag3 Ag4 65.55(3) . . ?
Ag2 Ag3 Ag4 61.96(3) . . ?
C1 Ag3 Ag1 47.88(9) . . ?
O3 Ag3 Ag1 145.16(7) . . ?
O9 Ag3 Ag1 64.62(6) 1_655 . ?
Ag5 Ag3 Ag1 60.977(19) . . ?
Ag2 Ag3 Ag1 93.49(2) . . ?
Ag4 Ag3 Ag1 126.32(2) . . ?
O4 Ag4 O8 149.17(10) . . ?
O4 Ag4 O2W 103.06(13) . . ?
O8 Ag4 O2W 85.59(12) . . ?
O4 Ag4 O5 128.74(10) . 2_777 ?
O8 Ag4 O5 81.41(9) . 2_777 ?
O2W Ag4 O5 82.17(11) . 2_777 ?
O4 Ag4 Ag3 74.66(8) . . ?
O8 Ag4 Ag3 113.65(8) . . ?
O2W Ag4 Ag3 146.82(9) . . ?
O5 Ag4 Ag3 74.86(6) 2_777 . ?
O4 Ag4 Ag2 94.43(9) . . ?
O8 Ag4 Ag2 68.81(7) . . ?
O2W Ag4 Ag2 152.24(10) . . ?
O5 Ag4 Ag2 103.55(7) 2_777 . ?
Ag3 Ag4 Ag2 58.75(3) . . ?
O4 Ag4 Ag5 128.12(8) . . ?
O8 Ag4 Ag5 63.66(8) . . ?
O2W Ag4 Ag5 123.35(10) . . ?
O5 Ag4 Ag5 48.82(6) 2_777 . ?
Ag3 Ag4 Ag5 54.02(2) . . ?
Ag2 Ag4 Ag5 54.82(4) . . ?
O4W Ag5 C1 111.28(14) . . ?
O4W Ag5 O5 118.16(13) . 2_777 ?
C1 Ag5 O5 127.98(11) . 2_777 ?
O4W Ag5 O10 85.38(13) . 2_676 ?
C1 Ag5 O10 118.47(10) . 2_676 ?
O5 Ag5 O10 81.65(10) 2_777 2_676 ?
O4W Ag5 Ag3 155.06(12) . . ?
C1 Ag5 Ag3 47.96(8) . . ?
O5 Ag5 Ag3 80.05(7) 2_777 . ?
O10 Ag5 Ag3 115.60(6) 2_676 . ?
O4W Ag5 Ag2 92.50(12) . . ?
C1 Ag5 Ag2 48.79(8) . . ?
O5 Ag5 Ag2 112.22(7) 2_777 . ?
O10 Ag5 Ag2 165.00(7) 2_676 . ?
Ag3 Ag5 Ag2 63.66(2) . . ?
O4W Ag5 Ag1 113.85(10) . . ?
C1 Ag5 Ag1 50.28(8) . . ?
O5 Ag5 Ag1 116.42(7) 2_777 . ?
O10 Ag5 Ag1 68.54(6) 2_676 . ?
Ag3 Ag5 Ag1 66.24(3) . . ?
Ag2 Ag5 Ag1 99.048(16) . . ?
O4W Ag5 Ag4 116.19(9) . . ?
C1 Ag5 Ag4 93.74(9) . . ?
O5 Ag5 Ag4 50.80(7) 2_777 . ?
O10 Ag5 Ag4 132.40(7) 2_676 . ?
Ag3 Ag5 Ag4 60.438(17) . . ?
Ag2 Ag5 Ag4 61.53(2) . . ?
Ag1 Ag5 Ag4 126.48(2) . . ?
C2 C1 Ag3 148.2(3) . . ?
C2 C1 Ag2 113.7(2) . . ?
Ag3 C1 Ag2 87.74(12) . . ?
C2 C1 Ag5 126.4(3) . . ?
Ag3 C1 Ag5 78.74(11) . . ?
Ag2 C1 Ag5 79.60(11) . . ?
C2 C1 Ag1 75.8(2) . . ?
Ag3 C1 Ag1 90.92(11) . . ?
Ag2 C1 Ag1 161.65(16) . . ?
Ag5 C1 Ag1 82.19(11) . . ?
C1 C2 C3 173.1(3) . . ?
C1 C2 Ag1 75.0(2) . . ?
C3 C2 Ag1 111.6(2) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 120.89(19) . . ?
C8 C3 C2 119.03(19) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 119.7(2) . . ?
C5 C6 N1 120.2(2) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
O4 C9 O3 129.1(3) . . ?
O4 C9 C10 115.7(3) . . ?
O3 C9 C10 115.2(3) . . ?
F2 C10 F1 106.7(3) . . ?
F2 C10 C11 108.6(3) . . ?
F1 C10 C11 108.6(3) . . ?
F2 C10 C9 110.8(3) . . ?
F1 C10 C9 110.1(3) . . ?
C11 C10 C9 111.8(3) . . ?
F3 C11 F4 107.1(3) . . ?
F3 C11 C12 107.8(3) . . ?
F4 C11 C12 107.7(3) . . ?
F3 C11 C10 107.9(3) . . ?
F4 C11 C10 107.5(3) . . ?
C12 C11 C10 118.3(3) . . ?
F6 C12 F5 107.6(3) . . ?
F6 C12 C11 108.3(3) . . ?
F5 C12 C11 108.1(3) . . ?
F6 C12 C13 109.7(3) . . ?
F5 C12 C13 110.0(3) . . ?
C11 C12 C13 113.0(3) . . ?
O6 C13 O5 127.5(3) . . ?
O6 C13 C12 116.9(3) . . ?
O5 C13 C12 115.7(3) . . ?
O8 C14 O7 128.2(3) . . ?
O8 C14 C15 115.6(3) . . ?
O7 C14 C15 116.1(3) . . ?
F8 C15 F7 106.1(3) . . ?
F8 C15 C16 106.5(3) . . ?
F7 C15 C16 106.2(3) . . ?
F8 C15 C14 111.1(3) . . ?
F7 C15 C14 107.0(3) . . ?
C16 C15 C14 119.1(3) . . ?
F10 C16 F9 108.2(3) . . ?
F10 C16 C15 107.0(3) . . ?
F9 C16 C15 107.9(3) . . ?
F10 C16 C17 108.1(3) . . ?
F9 C16 C17 108.1(3) . . ?
C15 C16 C17 117.3(3) . . ?
F11 C17 F12 107.4(3) . . ?
F11 C17 C16 106.8(3) . . ?
F12 C17 C16 106.2(3) . . ?
F11 C17 C18 109.2(3) . . ?
F12 C17 C18 109.9(3) . . ?
C16 C17 C18 116.9(3) . . ?
O10 C18 O9 128.2(3) . . ?
O10 C18 C17 115.6(3) . . ?
O9 C18 C17 116.2(3) . . ?
O2 N1 O1 123.9(3) . . ?
O2 N1 C6 117.8(3) . . ?
O1 N1 C6 118.2(3) . . ?
C9 O3 Ag3 118.3(2) . . ?
C9 O4 Ag4 114.3(2) . . ?
C13 O5 Ag5 109.5(2) . 2_777 ?
C13 O5 Ag4 120.0(2) . 2_777 ?
Ag5 O5 Ag4 80.38(8) 2_777 2_777 ?
C13 O6 Ag1 153.1(3) . 1_556 ?
C14 O7 Ag2 113.7(2) . . ?
C14 O7 Ag2 133.1(2) . 2_666 ?
Ag2 O7 Ag2 103.21(9) . 2_666 ?
C14 O8 Ag4 115.1(2) . . ?
C18 O9 Ag1 113.9(2) . 2_676 ?
C18 O9 Ag3 140.6(2) . 1_455 ?
Ag1 O9 Ag3 104.63(9) 2_676 1_455 ?
C18 O10 Ag5 128.9(2) . 2_676 ?
Ag1 O1W H9 100.1 . . ?
Ag1 O1W H10 93.2 . . ?
H9 O1W H10 101.7 . . ?
Ag4 O2W H11 80.5 . . ?
Ag4 O2W H12 87.7 . . ?
H11 O2W H12 99.3 . . ?
H13 O3W H14 119.1 . . ?
Ag5 O4W H15 152.4 . . ?
Ag5 O4W H16 105.6 . . ?
H15 O4W H16 97.4 . . ?
H17 O5W H18 109.8 . . ?
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full 26.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max 1.442
_refine_diff_density_min -1.288
_refine_diff_density_rms 0.085
#===END
data_729723
_database_code_depnum_ccdc_archive 'CCDC 729723'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 12'
_chemical_melting_point ?
_chemical_formula_moiety
'(Ag C8 H4 N O2), (Ag2 C5 F6 O4), (Ag C2 F3 O2), (H2 O)'
_chemical_formula_sum 'C15 H6 Ag4 F9 N O9'
_chemical_formula_weight 946.69
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Hexagonal
_symmetry_space_group_name_H-M P3(2)21
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
_cell_length_a 11.6936(4)
_cell_length_b 11.6936(4)
_cell_length_c 28.6993(11)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_volume 3398.6(2)
_cell_formula_units_Z 6
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 363
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description 'Block (Hexagon)'
_exptl_crystal_colour Brown
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.29
_exptl_crystal_size_min 0.25
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.775
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2664
_exptl_absorpt_coefficient_mu 28.520
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.0346
_exptl_absorpt_correction_T_max 0.0529
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(2)
_diffrn_radiation_wavelength 1.54178
_diffrn_radiation_type CuK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'BrukerAXS Kappa APEX2 CCD'
_diffrn_measurement_method 'Phi scan and Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 47055
_diffrn_reflns_av_R_equivalents 0.0643
_diffrn_reflns_av_sigmaI/netI 0.0288
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_limit_l_max 33
_diffrn_reflns_theta_min 4.63
_diffrn_reflns_theta_max 66.05
_reflns_number_total 3925
_reflns_number_gt 3805
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'BrukerAXS APEX Suite 2.1.4'
_computing_cell_refinement 'BrukerAXS APEX Suite 2.1.4'
_computing_data_reduction 'BrukerAXS APEX Suite 2.1.4'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BrukerAXS APEX Suite 2.1.4'
_computing_publication_material 'BrukerAXS APEX Suite 2.1.4'
_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^)+(0.0352P)^2^+15.8222P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.064(16)
_refine_ls_number_reflns 3925
_refine_ls_number_parameters 360
_refine_ls_number_restraints 42
_refine_ls_R_factor_all 0.0366
_refine_ls_R_factor_gt 0.0351
_refine_ls_wR_factor_ref 0.0868
_refine_ls_wR_factor_gt 0.0860
_refine_ls_goodness_of_fit_ref 1.079
_refine_ls_restrained_S_all 1.077
_refine_ls_shift/su_max 0.001
_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 0.72069(7) 0.72069(7) 0.5000 0.0440(2) Uani 1 2 d S . .
Ag2 Ag 0.73361(6) 0.71374(8) 0.39594(2) 0.0536(2) Uani 1 1 d . . .
Ag3 Ag 1.0000 0.87430(10) 0.3333 0.0473(2) Uani 1 2 d S . .
Ag4 Ag 0.52814(8) 0.78625(8) 0.38383(2) 0.0566(2) Uani 1 1 d . . .
Ag5 Ag 0.50019(8) 0.48745(6) 0.37809(2) 0.05306(19) Uani 1 1 d . . .
C1 C 0.5488(6) 0.6389(7) 0.4319(2) 0.0289(15) Uani 1 1 d . . .
C2 C 0.4891(8) 0.6449(8) 0.4651(2) 0.0332(17) Uani 1 1 d . . .
C3 C 0.4110(5) 0.6401(5) 0.50393(16) 0.0368(17) Uani 1 1 d G . .
C4 C 0.4472(5) 0.7524(5) 0.5305(2) 0.058(2) Uani 1 1 d G . .
H4 H 0.5213 0.8321 0.5224 0.069 Uiso 1 1 calc R . .
C5 C 0.3726(6) 0.7458(6) 0.5692(2) 0.066(3) Uani 1 1 d G . .
H5 H 0.3969 0.8210 0.5870 0.079 Uiso 1 1 calc R . .
C6 C 0.2619(6) 0.6268(7) 0.58135(17) 0.054(2) Uani 1 1 d G . .
C7 C 0.2257(5) 0.5144(5) 0.5547(2) 0.064(3) Uani 1 1 d G . .
H7 H 0.1517 0.4348 0.5629 0.077 Uiso 1 1 calc R . .
C8 C 0.3003(6) 0.5211(4) 0.5160(2) 0.056(2) Uani 1 1 d G . .
H8 H 0.2761 0.4459 0.4982 0.068 Uiso 1 1 calc R . .
C9 C 0.7533(8) 0.5355(8) 0.3144(3) 0.0385(18) Uani 1 1 d . . .
C10 C 0.8260(10) 0.5217(11) 0.2700(4) 0.064(3) Uani 1 1 d . . .
C11 C 0.7972(12) 0.5729(14) 0.2221(4) 0.088(4) Uani 1 1 d . . .
C12 C 0.8455(10) 0.7237(13) 0.2144(4) 0.069(3) Uani 1 1 d . . .
C13 C 0.9988(8) 0.8211(11) 0.2136(3) 0.052(2) Uani 1 1 d . . .
C14 C 0.7531(9) 0.9499(9) 0.3128(3) 0.0418(19) Uani 1 1 d . A .
C15 C 0.8313(11) 1.0493(12) 0.2745(4) 0.064(3) Uani 1 1 d D . .
F1 F 0.9515(6) 0.5889(6) 0.2741(2) 0.0667(16) Uani 1 1 d . . .
F2 F 0.7832(7) 0.3961(6) 0.2624(3) 0.089(2) Uani 1 1 d . . .
F3 F 0.6636(7) 0.5071(9) 0.2155(3) 0.113(3) Uani 1 1 d . . .
F4 F 0.8524(9) 0.5359(9) 0.1873(3) 0.118(3) Uani 1 1 d . . .
F5 F 0.8012(6) 0.7367(11) 0.1733(2) 0.117(4) Uani 1 1 d . . .
F6 F 0.7890(5) 0.7559(6) 0.2472(2) 0.0631(15) Uani 1 1 d . . .
F7 F 0.896(4) 1.180(3) 0.3002(13) 0.145(12) Uani 0.50(3) 1 d PDU A 1
F8 F 0.936(3) 1.053(3) 0.2608(9) 0.084(9) Uani 0.50(3) 1 d PDU A 1
F9 F 0.765(2) 1.070(5) 0.2455(14) 0.159(17) Uani 0.50(3) 1 d PDU A 1
F10 F 0.780(3) 0.991(2) 0.2307(6) 0.111(10) Uani 0.50(3) 1 d PDU A 2
F11 F 0.819(3) 1.150(2) 0.2726(11) 0.101(11) Uani 0.50(3) 1 d PDU A 2
F12 F 0.951(2) 1.086(4) 0.2765(13) 0.115(12) Uani 0.50(3) 1 d PDU A 2
N1 N 0.1838(11) 0.6166(16) 0.6225(3) 0.087(4) Uani 1 1 d . . .
O1W O 0.7001(10) 0.9993(8) 0.4243(3) 0.089(3) Uani 1 1 d . . .
H1W H 0.7860 1.0283 0.4185 0.133 Uiso 1 1 d R . .
H2W H 0.6939 1.0393 0.4501 0.133 Uiso 1 1 d R . .
O1 O 0.2138(12) 0.7093(16) 0.6451(3) 0.140(5) Uani 1 1 d . . .
O2 O 0.0911(12) 0.5069(13) 0.6316(4) 0.122(4) Uani 1 1 d . . .
O3 O 0.8167(5) 0.6372(6) 0.33639(18) 0.0451(14) Uani 1 1 d . . .
O4 O 0.6384(6) 0.4461(6) 0.3213(2) 0.0495(16) Uani 1 1 d . . .
O5 O 1.0476(5) 0.8790(7) 0.25020(19) 0.0519(16) Uani 1 1 d . . .
O6 O 1.0587(6) 0.8258(8) 0.1772(2) 0.065(2) Uani 1 1 d . . .
O7 O 0.8155(6) 0.9146(7) 0.3382(2) 0.0545(16) Uani 1 1 d . . .
O8 O 0.6350(6) 0.9130(7) 0.3150(2) 0.0500(16) 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 0.0465(3) 0.0465(3) 0.0352(4) 0.00232(18) -0.00232(18) 0.0203(4)
Ag2 0.0252(3) 0.0806(5) 0.0407(3) -0.0036(3) 0.0074(2) 0.0157(3)
Ag3 0.0259(4) 0.0557(4) 0.0504(5) 0.00512(17) 0.0102(3) 0.01295(19)
Ag4 0.0587(5) 0.0722(5) 0.0502(4) 0.0216(3) -0.0019(3) 0.0412(4)
Ag5 0.0644(4) 0.0392(3) 0.0391(3) -0.0132(3) -0.0072(3) 0.0136(3)
C1 0.028(3) 0.035(4) 0.025(3) 0.005(3) 0.002(3) 0.017(3)
C2 0.034(4) 0.036(4) 0.023(3) 0.005(3) -0.001(3) 0.013(3)
C3 0.037(4) 0.048(5) 0.024(3) 0.000(3) 0.002(3) 0.021(4)
C4 0.045(5) 0.057(6) 0.059(6) -0.010(5) 0.009(4) 0.017(5)
C5 0.052(6) 0.095(8) 0.054(5) -0.045(6) -0.008(5) 0.039(6)
C6 0.054(6) 0.087(8) 0.032(4) 0.013(5) 0.014(4) 0.044(6)
C7 0.057(6) 0.066(7) 0.059(6) 0.017(5) 0.027(5) 0.023(5)
C8 0.056(5) 0.049(5) 0.058(5) 0.002(5) 0.023(5) 0.022(5)
C9 0.031(4) 0.047(5) 0.034(4) -0.009(4) 0.008(3) 0.016(4)
C10 0.042(5) 0.063(6) 0.073(7) -0.041(5) 0.008(5) 0.017(5)
C11 0.055(7) 0.107(10) 0.062(7) -0.050(7) -0.007(5) 0.010(7)
C12 0.039(5) 0.087(8) 0.063(6) -0.026(6) -0.013(5) 0.018(5)
C13 0.032(4) 0.079(7) 0.039(5) -0.010(4) -0.009(4) 0.022(5)
C14 0.038(5) 0.053(5) 0.042(4) -0.005(4) 0.001(4) 0.029(4)
C15 0.055(6) 0.072(8) 0.070(7) 0.022(6) 0.016(5) 0.034(6)
F1 0.045(3) 0.065(4) 0.085(4) -0.001(3) 0.030(3) 0.024(3)
F2 0.085(5) 0.056(4) 0.113(5) -0.031(4) 0.043(4) 0.026(4)
F3 0.061(4) 0.117(6) 0.084(5) -0.020(4) -0.003(4) -0.014(4)
F4 0.115(7) 0.112(6) 0.087(5) -0.032(5) 0.031(5) 0.028(5)
F5 0.048(3) 0.205(10) 0.048(3) -0.008(4) -0.023(3) 0.025(5)
F6 0.035(3) 0.081(4) 0.071(3) -0.002(3) 0.000(2) 0.028(3)
F7 0.15(2) 0.096(15) 0.16(2) 0.042(16) 0.05(2) 0.038(16)
F8 0.11(2) 0.102(14) 0.072(13) 0.060(12) 0.075(14) 0.077(14)
F9 0.073(13) 0.23(4) 0.15(3) 0.14(2) 0.005(15) 0.06(2)
F10 0.15(2) 0.084(13) 0.045(7) 0.036(8) 0.011(10) 0.017(11)
F11 0.14(2) 0.067(13) 0.13(2) 0.065(12) 0.095(18) 0.082(16)
F12 0.047(10) 0.18(3) 0.11(2) 0.028(18) 0.009(12) 0.057(13)
N1 0.075(7) 0.174(12) 0.039(5) 0.006(7) 0.006(5) 0.084(9)
O1W 0.120(8) 0.062(5) 0.060(4) -0.007(4) -0.021(5) 0.028(5)
O1 0.113(9) 0.254(15) 0.066(5) -0.070(8) 0.008(6) 0.102(10)
O2 0.105(8) 0.160(10) 0.093(7) 0.051(7) 0.072(6) 0.059(8)
O3 0.032(3) 0.052(4) 0.037(3) -0.020(3) 0.005(2) 0.010(3)
O4 0.029(3) 0.046(3) 0.056(4) -0.023(3) 0.004(3) 0.006(3)
O5 0.026(3) 0.079(5) 0.041(3) -0.013(3) -0.004(2) 0.018(3)
O6 0.037(3) 0.085(5) 0.051(4) -0.025(3) -0.004(3) 0.015(3)
O7 0.037(3) 0.086(5) 0.056(3) 0.017(3) 0.001(3) 0.042(3)
O8 0.038(3) 0.076(5) 0.050(3) 0.022(3) 0.003(3) 0.039(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 O6 2.375(7) 6_765 ?
Ag1 O6 2.375(7) 3_675 ?
Ag1 C2 2.593(8) . ?
Ag1 C2 2.593(8) 4_556 ?
Ag1 C1 2.618(7) . ?
Ag1 C1 2.618(7) 4_556 ?
Ag1 Ag2 2.9935(6) . ?
Ag1 Ag2 2.9936(6) 4_556 ?
Ag2 C1 2.146(7) . ?
Ag2 O5 2.295(5) 6_765 ?
Ag2 O3 2.353(5) . ?
Ag2 Ag5 2.7372(9) . ?
Ag2 Ag4 2.9411(10) . ?
Ag2 Ag3 3.2570(6) . ?
Ag3 O7 2.432(6) 6_765 ?
Ag3 O7 2.432(6) . ?
Ag3 O5 2.444(5) 6_765 ?
Ag3 O5 2.444(5) . ?
Ag3 O3 2.519(6) . ?
Ag3 O3 2.519(6) 6_765 ?
Ag3 Ag2 3.2570(6) 6_765 ?
Ag4 C1 2.312(7) . ?
Ag4 O4 2.358(6) 6_665 ?
Ag4 O8 2.410(6) . ?
Ag4 O1W 2.567(8) . ?
Ag4 Ag5 3.3468(10) . ?
Ag5 C1 2.199(7) . ?
Ag5 O8 2.281(5) 6_655 ?
Ag5 O4 2.507(6) . ?
Ag5 O2 2.574(9) 2_664 ?
C1 C2 1.204(10) . ?
C2 C3 1.424(8) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.461(10) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O3 1.217(9) . ?
C9 O4 1.238(10) . ?
C9 C10 1.585(11) . ?
C10 F1 1.278(12) . ?
C10 F2 1.311(12) . ?
C10 C11 1.60(2) . ?
C11 F3 1.367(14) . ?
C11 F4 1.369(14) . ?
C11 C12 1.58(2) . ?
C12 F6 1.309(12) . ?
C12 F5 1.327(13) . ?
C12 C13 1.571(13) . ?
C13 O5 1.224(10) . ?
C13 O6 1.244(11) . ?
C14 O8 1.225(10) . ?
C14 O7 1.239(10) . ?
C14 C15 1.528(14) . ?
C15 F9 1.25(2) . ?
C15 F12 1.25(3) . ?
C15 F11 1.261(18) . ?
C15 F8 1.27(3) . ?
C15 F10 1.41(2) . ?
C15 F7 1.52(3) . ?
N1 O1 1.157(17) . ?
N1 O2 1.224(17) . ?
O1W H1W 0.9004 . ?
O1W H2W 0.8985 . ?
O2 Ag5 2.574(9) 3_565 ?
O4 Ag4 2.358(6) 6_655 ?
O5 Ag2 2.295(5) 6_765 ?
O6 Ag1 2.375(7) 2_764 ?
O8 Ag5 2.281(5) 6_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
O6 Ag1 O6 97.8(4) 6_765 3_675 ?
O6 Ag1 C2 149.1(2) 6_765 . ?
O6 Ag1 C2 93.0(3) 3_675 . ?
O6 Ag1 C2 93.0(3) 6_765 4_556 ?
O6 Ag1 C2 149.1(2) 3_675 4_556 ?
C2 Ag1 C2 92.2(3) . 4_556 ?
O6 Ag1 C1 122.4(2) 6_765 . ?
O6 Ag1 C1 102.1(2) 3_675 . ?
C2 Ag1 C1 26.7(2) . . ?
C2 Ag1 C1 96.2(2) 4_556 . ?
O6 Ag1 C1 102.1(2) 6_765 4_556 ?
O6 Ag1 C1 122.4(2) 3_675 4_556 ?
C2 Ag1 C1 96.2(2) . 4_556 ?
C2 Ag1 C1 26.7(2) 4_556 4_556 ?
C1 Ag1 C1 111.0(3) . 4_556 ?
O6 Ag1 Ag2 79.36(15) 6_765 . ?
O6 Ag1 Ag2 99.75(15) 3_675 . ?
C2 Ag1 Ag2 70.33(16) . . ?
C2 Ag1 Ag2 110.66(16) 4_556 . ?
C1 Ag1 Ag2 44.35(14) . . ?
C1 Ag1 Ag2 136.75(14) 4_556 . ?
O6 Ag1 Ag2 99.75(15) 6_765 4_556 ?
O6 Ag1 Ag2 79.36(15) 3_675 4_556 ?
C2 Ag1 Ag2 110.66(16) . 4_556 ?
C2 Ag1 Ag2 70.33(16) 4_556 4_556 ?
C1 Ag1 Ag2 136.74(14) . 4_556 ?
C1 Ag1 Ag2 44.35(14) 4_556 4_556 ?
Ag2 Ag1 Ag2 178.66(4) . 4_556 ?
C1 Ag2 O5 135.6(2) . 6_765 ?
C1 Ag2 O3 135.8(2) . . ?
O5 Ag2 O3 82.3(2) 6_765 . ?
C1 Ag2 Ag5 51.81(19) . . ?
O5 Ag2 Ag5 154.38(19) 6_765 . ?
O3 Ag2 Ag5 84.16(14) . . ?
C1 Ag2 Ag4 51.21(18) . . ?
O5 Ag2 Ag4 133.16(19) 6_765 . ?
O3 Ag2 Ag4 125.19(15) . . ?
Ag5 Ag2 Ag4 72.13(3) . . ?
C1 Ag2 Ag1 58.50(17) . . ?
O5 Ag2 Ag1 77.51(14) 6_765 . ?
O3 Ag2 Ag1 140.45(16) . . ?
Ag5 Ag2 Ag1 99.99(3) . . ?
Ag4 Ag2 Ag1 92.89(2) . . ?
C1 Ag2 Ag3 167.90(19) . . ?
O5 Ag2 Ag3 48.53(14) 6_765 . ?
O3 Ag2 Ag3 50.26(14) . . ?
Ag5 Ag2 Ag3 131.15(3) . . ?
Ag4 Ag2 Ag3 116.90(3) . . ?
Ag1 Ag2 Ag3 125.55(2) . . ?
O7 Ag3 O7 100.8(3) 6_765 . ?
O7 Ag3 O5 105.4(2) 6_765 6_765 ?
O7 Ag3 O5 81.4(2) . 6_765 ?
O7 Ag3 O5 81.4(2) 6_765 . ?
O7 Ag3 O5 105.4(2) . . ?
O5 Ag3 O5 169.5(4) 6_765 . ?
O7 Ag3 O3 176.9(2) 6_765 . ?
O7 Ag3 O3 82.1(2) . . ?
O5 Ag3 O3 76.06(19) 6_765 . ?
O5 Ag3 O3 96.76(19) . . ?
O7 Ag3 O3 82.1(2) 6_765 6_765 ?
O7 Ag3 O3 176.9(2) . 6_765 ?
O5 Ag3 O3 96.76(19) 6_765 6_765 ?
O5 Ag3 O3 76.06(19) . 6_765 ?
O3 Ag3 O3 95.1(3) . 6_765 ?
O7 Ag3 Ag2 52.75(15) 6_765 6_765 ?
O7 Ag3 Ag2 136.93(15) . 6_765 ?
O5 Ag3 Ag2 133.86(13) 6_765 6_765 ?
O5 Ag3 Ag2 44.70(12) . 6_765 ?
O3 Ag3 Ag2 124.27(12) . 6_765 ?
O3 Ag3 Ag2 45.91(12) 6_765 6_765 ?
O7 Ag3 Ag2 136.93(15) 6_765 . ?
O7 Ag3 Ag2 52.75(15) . . ?
O5 Ag3 Ag2 44.70(12) 6_765 . ?
O5 Ag3 Ag2 133.86(13) . . ?
O3 Ag3 Ag2 45.91(11) . . ?
O3 Ag3 Ag2 124.27(13) 6_765 . ?
Ag2 Ag3 Ag2 168.72(5) 6_765 . ?
C1 Ag4 O4 139.3(2) . 6_665 ?
C1 Ag4 O8 137.0(2) . . ?
O4 Ag4 O8 75.70(18) 6_665 . ?
C1 Ag4 O1W 97.5(3) . . ?
O4 Ag4 O1W 113.4(3) 6_665 . ?
O8 Ag4 O1W 82.0(3) . . ?
C1 Ag4 Ag2 46.34(16) . . ?
O4 Ag4 Ag2 157.36(17) 6_665 . ?
O8 Ag4 Ag2 91.54(13) . . ?
O1W Ag4 Ag2 82.5(2) . . ?
C1 Ag4 Ag5 40.81(17) . . ?
O4 Ag4 Ag5 115.66(18) 6_665 . ?
O8 Ag4 Ag5 110.58(17) . . ?
O1W Ag4 Ag5 131.0(2) . . ?
Ag2 Ag4 Ag5 51.11(2) . . ?
C1 Ag5 O8 149.3(2) . 6_655 ?
C1 Ag5 O4 132.8(2) . . ?
O8 Ag5 O4 75.17(19) 6_655 . ?
C1 Ag5 O2 108.8(3) . 2_664 ?
O8 Ag5 O2 91.1(3) 6_655 2_664 ?
O4 Ag5 O2 70.9(3) . 2_664 ?
C1 Ag5 Ag2 50.11(17) . . ?
O8 Ag5 Ag2 157.09(17) 6_655 . ?
O4 Ag5 Ag2 83.15(13) . . ?
O2 Ag5 Ag2 88.7(3) 2_664 . ?
C1 Ag5 Ag4 43.43(17) . . ?
O8 Ag5 Ag4 142.28(18) 6_655 . ?
O4 Ag5 Ag4 119.85(16) . . ?
O2 Ag5 Ag4 66.0(3) 2_664 . ?
Ag2 Ag5 Ag4 56.76(2) . . ?
C2 C1 Ag2 148.4(6) . . ?
C2 C1 Ag5 132.7(6) . . ?
Ag2 C1 Ag5 78.1(2) . . ?
C2 C1 Ag4 98.5(5) . . ?
Ag2 C1 Ag4 82.4(2) . . ?
Ag5 C1 Ag4 95.8(2) . . ?
C2 C1 Ag1 75.5(5) . . ?
Ag2 C1 Ag1 77.1(2) . . ?
Ag5 C1 Ag1 131.4(3) . . ?
Ag4 C1 Ag1 121.3(3) . . ?
C1 C2 C3 175.1(8) . . ?
C1 C2 Ag1 77.8(5) . . ?
C3 C2 Ag1 104.5(4) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 120.4(5) . . ?
C8 C3 C2 119.5(5) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 119.0(8) . . ?
C5 C6 N1 121.0(8) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
O3 C9 O4 128.1(7) . . ?
O3 C9 C10 114.9(7) . . ?
O4 C9 C10 116.9(7) . . ?
F1 C10 F2 112.4(9) . . ?
F1 C10 C9 111.9(8) . . ?
F2 C10 C9 108.9(9) . . ?
F1 C10 C11 103.9(9) . . ?
F2 C10 C11 104.0(9) . . ?
C9 C10 C11 115.4(9) . . ?
F3 C11 F4 107.9(9) . . ?
F3 C11 C12 106.2(12) . . ?
F4 C11 C12 106.9(10) . . ?
F3 C11 C10 107.7(10) . . ?
F4 C11 C10 106.7(12) . . ?
C12 C11 C10 120.9(8) . . ?
F6 C12 F5 108.8(10) . . ?
F6 C12 C13 111.1(8) . . ?
F5 C12 C13 105.9(9) . . ?
F6 C12 C11 105.8(9) . . ?
F5 C12 C11 108.1(9) . . ?
C13 C12 C11 117.0(10) . . ?
O5 C13 O6 126.8(8) . . ?
O5 C13 C12 115.8(8) . . ?
O6 C13 C12 117.2(8) . . ?
O8 C14 O7 126.9(9) . . ?
O8 C14 C15 116.5(8) . . ?
O7 C14 C15 116.6(8) . . ?
F9 C15 F12 132(2) . . ?
F9 C15 F11 54(2) . . ?
F12 C15 F11 108(2) . . ?
F9 C15 F8 118(2) . . ?
F12 C15 F8 26(2) . . ?
F11 C15 F8 121.1(17) . . ?
F9 C15 F10 49(2) . . ?
F12 C15 F10 109.9(19) . . ?
F11 C15 F10 101.3(18) . . ?
F8 C15 F10 84.7(19) . . ?
F9 C15 F7 100(2) . . ?
F12 C15 F7 74(2) . . ?
F11 C15 F7 46.3(15) . . ?
F8 C15 F7 97.3(19) . . ?
F10 C15 F7 142.8(16) . . ?
F9 C15 C14 115.8(14) . . ?
F12 C15 C14 111.9(17) . . ?
F11 C15 C14 115.9(11) . . ?
F8 C15 C14 116.8(12) . . ?
F10 C15 C14 109.1(11) . . ?
F7 C15 C14 103.0(14) . . ?
O1 N1 O2 123.8(11) . . ?
O1 N1 C6 119.5(13) . . ?
O2 N1 C6 116.6(12) . . ?
Ag4 O1W H1W 117.8 . . ?
Ag4 O1W H2W 130.6 . . ?
H1W O1W H2W 108.8 . . ?
N1 O2 Ag5 112.4(9) . 3_565 ?
C9 O3 Ag2 125.6(5) . . ?
C9 O3 Ag3 145.6(5) . . ?
Ag2 O3 Ag3 83.84(17) . . ?
C9 O4 Ag4 139.0(5) . 6_655 ?
C9 O4 Ag5 118.2(5) . . ?
Ag4 O4 Ag5 99.9(2) 6_655 . ?
C13 O5 Ag2 126.6(5) . 6_765 ?
C13 O5 Ag3 141.8(6) . . ?
Ag2 O5 Ag3 86.77(18) 6_765 . ?
C13 O6 Ag1 119.4(6) . 2_764 ?
C14 O7 Ag3 139.4(5) . . ?
C14 O8 Ag5 136.2(6) . 6_665 ?
C14 O8 Ag4 113.9(5) . . ?
Ag5 O8 Ag4 105.2(2) 6_665 . ?
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full 66.05
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max 0.896
_refine_diff_density_min -0.980
_refine_diff_density_rms 0.116
#===END
data_729724
_database_code_depnum_ccdc_archive 'CCDC 729724'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 13'
_chemical_melting_point ?
_chemical_formula_moiety
'(Ag C8 H4 N O2), (Ag2 C5 F6 O4), (Ag C3 F5 O2), (H2 O)'
_chemical_formula_sum 'C16 H6 Ag4 F11 N O9'
_chemical_formula_weight 996.70
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'
F F 0.0171 0.0103 '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 C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 20.0057(16)
_cell_length_b 12.3266(16)
_cell_length_c 19.6345(19)
_cell_angle_alpha 90.00
_cell_angle_beta 104.506(3)
_cell_angle_gamma 90.00
_cell_volume 4687.6(8)
_cell_formula_units_Z 8
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 387
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Block
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.35
_exptl_crystal_size_min 0.34
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.825
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 3744
_exptl_absorpt_coefficient_mu 3.431
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.3406
_exptl_absorpt_correction_T_max 0.3883
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 'BrukerAXS Kappa APEX2 CCD'
_diffrn_measurement_method 'Phi scan and Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 70959
_diffrn_reflns_av_R_equivalents 0.0513
_diffrn_reflns_av_sigmaI/netI 0.0152
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_theta_min 1.96
_diffrn_reflns_theta_max 25.51
_reflns_number_total 4364
_reflns_number_gt 3886
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'BrukerAXS APEX2 Suite 2.1.4'
_computing_cell_refinement 'BrukerAXS APEX2 Suite 2.1.4'
_computing_data_reduction 'BrukerAXS APEX2 Suite 2.1.4'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BrukerAXS APEX2 Suite 2.1.4'
_computing_publication_material 'BrukerAXS APEX2 Suite 2.1.4'
_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^)+(0.0404P)^2^+71.3452P] 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 4364
_refine_ls_number_parameters 360
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0509
_refine_ls_R_factor_gt 0.0452
_refine_ls_wR_factor_ref 0.1090
_refine_ls_wR_factor_gt 0.1039
_refine_ls_goodness_of_fit_ref 1.038
_refine_ls_restrained_S_all 1.038
_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 0.5000 0.21685(6) 0.2500 0.04211(18) Uani 1 2 d S . .
Ag2 Ag 0.32395(3) 0.29017(5) 0.07375(3) 0.05275(17) Uani 1 1 d . . .
Ag3 Ag 0.46261(3) 0.20588(5) 0.09045(3) 0.0652(2) Uani 1 1 d . . .
Ag4 Ag 0.5000 0.0000 0.0000 0.0961(5) Uani 1 2 d S . .
Ag5 Ag 0.47033(4) 0.42432(6) 0.06972(4) 0.0734(2) Uani 1 1 d . . .
C1 C 0.4300(3) 0.3379(5) 0.1476(3) 0.0339(12) Uani 1 1 d . . .
C2 C 0.4107(3) 0.3655(5) 0.1986(3) 0.0363(13) Uani 1 1 d . . .
C3 C 0.3886(2) 0.4065(3) 0.25811(19) 0.0393(14) Uani 1 1 d G . .
C4 C 0.3560(2) 0.3382(3) 0.2960(2) 0.0499(16) Uani 1 1 d G . .
H4 H 0.3480 0.2660 0.2827 0.060 Uiso 1 1 calc R . .
C5 C 0.3354(2) 0.3777(4) 0.3539(2) 0.0580(19) Uani 1 1 d G . .
H5 H 0.3136 0.3320 0.3793 0.070 Uiso 1 1 calc R . .
C6 C 0.3474(3) 0.4856(4) 0.3738(2) 0.059(2) Uani 1 1 d G . .
C7 C 0.3799(3) 0.5540(3) 0.3359(3) 0.069(2) Uani 1 1 d G . .
H7 H 0.3879 0.6261 0.3492 0.083 Uiso 1 1 calc R . .
C8 C 0.4005(2) 0.5144(3) 0.2780(2) 0.0582(19) Uani 1 1 d G . .
H8 H 0.4223 0.5601 0.2526 0.070 Uiso 1 1 calc R . .
C9 C 0.5647(3) 0.0302(5) 0.1766(3) 0.0378(13) Uani 1 1 d . . .
C10 C 0.6079(4) -0.0755(5) 0.1806(3) 0.0466(16) Uani 1 1 d . . .
C11 C 0.6812(4) -0.0638(6) 0.1718(3) 0.0531(18) Uani 1 1 d . . .
C12 C 0.3102(3) 0.0227(6) -0.1009(4) 0.0444(15) Uani 1 1 d . . .
C13 C 0.3342(3) 0.1008(5) -0.0367(3) 0.0355(13) Uani 1 1 d . . .
C14 C 0.5440(4) 0.3085(7) -0.0302(4) 0.0518(17) Uani 1 1 d . . .
C15 C 0.5808(5) 0.2985(8) -0.0914(5) 0.070(2) Uani 1 1 d . . .
C16 C 0.6378(5) 0.2214(10) -0.0812(6) 0.086(3) Uani 1 1 d . . .
F1 F 0.5761(2) -0.1487(3) 0.1316(2) 0.0611(11) Uani 1 1 d . . .
F2 F 0.6129(3) -0.1218(4) 0.2441(2) 0.0821(16) Uani 1 1 d . . .
F3 F 0.7157(2) 0.0044(5) 0.2225(2) 0.0761(15) Uani 1 1 d . . .
F4 F 0.7127(3) -0.1619(4) 0.1834(2) 0.0780(16) Uani 1 1 d . . .
F5 F 0.2420(2) 0.0020(4) -0.1100(3) 0.0723(14) Uani 1 1 d . . .
F6 F 0.3436(2) -0.0738(3) -0.0886(2) 0.0577(10) Uani 1 1 d . . .
F7 F 0.6152(4) 0.3990(5) -0.0978(4) 0.105(2) Uani 1 1 d . . .
F8 F 0.5347(3) 0.2875(7) -0.1522(3) 0.105(2) Uani 1 1 d . . .
F9 F 0.6732(3) 0.2342(6) -0.1298(4) 0.102(2) Uani 1 1 d . . .
F10 F 0.6792(3) 0.2313(7) -0.0182(4) 0.115(2) Uani 1 1 d . . .
F11 F 0.6078(5) 0.1229(5) -0.0900(5) 0.150(4) Uani 1 1 d . . .
N1 N 0.3263(5) 0.5259(8) 0.4343(4) 0.083(3) Uani 1 1 d . . .
O1W O 0.3238(4) 0.1045(6) 0.1384(3) 0.088(2) Uani 1 1 d . . .
H1 H 0.2829 0.0866 0.1466 0.132 Uiso 1 1 d R . .
H2 H 0.3549 0.0995 0.1803 0.132 Uiso 1 1 d R . .
O1 O 0.2853(5) 0.4695(8) 0.4572(4) 0.118(3) Uani 1 1 d . . .
O2 O 0.3493(4) 0.6117(8) 0.4568(4) 0.112(3) Uani 1 1 d . . .
O3 O 0.5198(3) 0.0459(4) 0.1214(2) 0.0522(12) Uani 1 1 d . . .
O4 O 0.5793(2) 0.0889(4) 0.2299(2) 0.0527(12) Uani 1 1 d . . .
O5 O 0.3939(2) 0.0871(4) 0.0001(2) 0.0521(12) Uani 1 1 d . . .
O6 O 0.2920(2) 0.1691(4) -0.0281(2) 0.0427(10) Uani 1 1 d . . .
O7 O 0.5343(3) 0.2251(4) 0.0002(3) 0.0569(13) Uani 1 1 d . . .
O8 O 0.5279(3) 0.4028(5) -0.0185(3) 0.0673(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 0.0400(4) 0.0428(4) 0.0444(4) 0.000 0.0123(3) 0.000
Ag2 0.0323(3) 0.0751(4) 0.0453(3) -0.0115(3) -0.0007(2) 0.0073(2)
Ag3 0.0707(4) 0.0666(4) 0.0520(3) -0.0185(3) 0.0036(3) 0.0325(3)
Ag4 0.0766(6) 0.1414(10) 0.0503(5) -0.0488(6) -0.0216(4) 0.0726(7)
Ag5 0.0810(5) 0.0860(5) 0.0629(4) 0.0268(3) 0.0362(3) -0.0001(4)
C1 0.033(3) 0.039(3) 0.028(3) -0.001(2) 0.004(2) 0.005(2)
C2 0.034(3) 0.042(3) 0.032(3) 0.000(2) 0.006(2) 0.000(3)
C3 0.036(3) 0.053(4) 0.028(3) -0.006(3) 0.006(2) 0.010(3)
C4 0.054(4) 0.056(4) 0.043(4) -0.001(3) 0.017(3) 0.012(3)
C5 0.062(5) 0.074(5) 0.044(4) 0.009(4) 0.023(3) 0.020(4)
C6 0.065(5) 0.083(6) 0.027(3) -0.005(3) 0.009(3) 0.028(4)
C7 0.072(5) 0.061(5) 0.069(5) -0.033(4) 0.007(4) 0.009(4)
C8 0.066(5) 0.054(4) 0.059(4) -0.011(4) 0.023(4) -0.003(4)
C9 0.039(3) 0.044(3) 0.031(3) -0.002(3) 0.009(3) 0.004(3)
C10 0.063(4) 0.046(4) 0.030(3) 0.004(3) 0.009(3) 0.017(3)
C11 0.051(4) 0.063(4) 0.036(3) -0.012(3) -0.005(3) 0.023(3)
C12 0.032(3) 0.053(4) 0.047(4) -0.011(3) 0.008(3) 0.006(3)
C13 0.034(3) 0.041(3) 0.032(3) -0.001(2) 0.008(2) 0.005(3)
C14 0.048(4) 0.066(5) 0.045(4) 0.004(3) 0.017(3) 0.009(3)
C15 0.070(5) 0.089(6) 0.059(5) 0.005(4) 0.034(4) 0.006(5)
C16 0.071(6) 0.123(9) 0.075(6) -0.016(6) 0.037(5) 0.003(6)
F1 0.074(3) 0.043(2) 0.066(3) -0.008(2) 0.016(2) 0.003(2)
F2 0.119(4) 0.081(3) 0.050(3) 0.031(2) 0.029(3) 0.042(3)
F3 0.047(2) 0.120(4) 0.050(2) -0.041(3) -0.0084(19) 0.011(3)
F4 0.088(3) 0.091(4) 0.050(2) 0.006(2) 0.006(2) 0.059(3)
F5 0.043(2) 0.092(3) 0.081(3) -0.039(3) 0.015(2) -0.015(2)
F6 0.069(3) 0.044(2) 0.060(2) -0.0058(19) 0.015(2) 0.006(2)
F7 0.144(6) 0.069(3) 0.136(5) 0.008(3) 0.096(5) -0.006(4)
F8 0.076(4) 0.194(7) 0.046(3) -0.001(4) 0.017(3) -0.007(4)
F9 0.097(4) 0.122(5) 0.112(5) -0.027(4) 0.072(4) -0.008(4)
F10 0.060(3) 0.190(8) 0.090(4) 0.004(5) 0.012(3) 0.014(4)
F11 0.245(10) 0.069(4) 0.180(8) -0.036(5) 0.136(8) -0.043(5)
N1 0.098(6) 0.106(7) 0.041(4) -0.009(4) 0.011(4) 0.057(5)
O1W 0.104(5) 0.096(5) 0.051(3) 0.016(3) -0.004(3) -0.025(4)
O1 0.168(9) 0.134(7) 0.078(5) 0.011(5) 0.077(6) 0.054(6)
O2 0.121(6) 0.128(7) 0.083(5) -0.056(5) 0.014(4) 0.041(5)
O3 0.056(3) 0.055(3) 0.038(2) -0.007(2) -0.002(2) 0.020(2)
O4 0.050(3) 0.063(3) 0.041(3) -0.010(2) 0.003(2) 0.018(2)
O5 0.039(2) 0.065(3) 0.043(2) -0.016(2) -0.006(2) 0.020(2)
O6 0.029(2) 0.052(3) 0.046(2) -0.008(2) 0.0053(18) 0.0113(19)
O7 0.069(3) 0.053(3) 0.054(3) 0.002(2) 0.026(3) 0.008(3)
O8 0.089(4) 0.057(3) 0.071(4) 0.016(3) 0.049(3) 0.013(3)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O4 2.340(5) . ?
Ag1 O4 2.340(5) 2_655 ?
Ag1 C2 2.581(6) . ?
Ag1 C2 2.581(6) 2_655 ?
Ag1 C1 2.612(6) 2_655 ?
Ag1 C1 2.612(6) . ?
Ag1 Ag3 3.0360(7) 2_655 ?
Ag1 Ag3 3.0360(7) . ?
Ag2 O6 2.323(4) 7 ?
Ag2 C1 2.326(6) . ?
Ag2 O6 2.448(4) . ?
Ag2 O1W 2.617(6) . ?
Ag2 Ag3 2.9029(8) . ?
Ag3 C1 2.168(6) . ?
Ag3 O3 2.285(5) . ?
Ag3 O5 2.442(5) . ?
Ag3 O7 2.554(5) . ?
Ag3 Ag5 2.7334(11) . ?
Ag3 Ag4 3.2893(6) . ?
Ag4 O5 2.378(4) 5_655 ?
Ag4 O5 2.378(4) . ?
Ag4 O3 2.384(4) . ?
Ag4 O3 2.384(4) 5_655 ?
Ag4 Ag3 3.2893(6) 5_655 ?
Ag5 C1 2.177(6) . ?
Ag5 O8 2.324(5) . ?
Ag5 O8 2.360(5) 5_665 ?
C1 C2 1.210(8) . ?
C2 C3 1.440(6) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.445(8) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O3 1.238(7) . ?
C9 O4 1.244(7) . ?
C9 C10 1.555(9) . ?
C10 F2 1.352(7) . ?
C10 F1 1.356(8) . ?
C10 C11 1.525(10) . ?
C11 F3 1.353(8) . ?
C11 F4 1.358(8) . ?
C11 C12 1.531(10) 5_655 ?
C12 F5 1.355(7) . ?
C12 F6 1.357(8) . ?
C12 C11 1.531(10) 5_655 ?
C12 C13 1.562(8) . ?
C13 O6 1.233(7) . ?
C13 O5 1.244(7) . ?
C14 O7 1.229(9) . ?
C14 O8 1.244(9) . ?
C14 C15 1.564(10) . ?
C15 F8 1.319(11) . ?
C15 F7 1.437(11) . ?
C15 C16 1.459(14) . ?
C16 F10 1.310(12) . ?
C16 F9 1.333(11) . ?
C16 F11 1.346(13) . ?
N1 O2 1.194(12) . ?
N1 O1 1.242(13) . ?
O1W H1 0.9003 . ?
O1W H2 0.9009 . ?
O6 Ag2 2.323(4) 7 ?
O8 Ag5 2.360(5) 5_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
O4 Ag1 O4 95.2(3) . 2_655 ?
O4 Ag1 C2 147.62(17) . . ?
O4 Ag1 C2 96.45(19) 2_655 . ?
O4 Ag1 C2 96.45(19) . 2_655 ?
O4 Ag1 C2 147.62(17) 2_655 2_655 ?
C2 Ag1 C2 89.6(3) . 2_655 ?
O4 Ag1 C1 105.07(18) . 2_655 ?
O4 Ag1 C1 120.69(17) 2_655 2_655 ?
C2 Ag1 C1 94.61(19) . 2_655 ?
C2 Ag1 C1 26.93(18) 2_655 2_655 ?
O4 Ag1 C1 120.69(17) . . ?
O4 Ag1 C1 105.07(18) 2_655 . ?
C2 Ag1 C1 26.93(18) . . ?
C2 Ag1 C1 94.61(19) 2_655 . ?
C1 Ag1 C1 110.3(3) 2_655 . ?
O4 Ag1 Ag3 98.17(12) . 2_655 ?
O4 Ag1 Ag3 78.34(11) 2_655 2_655 ?
C2 Ag1 Ag3 113.73(13) . 2_655 ?
C2 Ag1 Ag3 70.17(13) 2_655 2_655 ?
C1 Ag1 Ag3 44.35(13) 2_655 2_655 ?
C1 Ag1 Ag3 139.99(13) . 2_655 ?
O4 Ag1 Ag3 78.34(11) . . ?
O4 Ag1 Ag3 98.17(12) 2_655 . ?
C2 Ag1 Ag3 70.17(13) . . ?
C2 Ag1 Ag3 113.73(13) 2_655 . ?
C1 Ag1 Ag3 139.99(13) 2_655 . ?
C1 Ag1 Ag3 44.35(12) . . ?
Ag3 Ag1 Ag3 174.89(4) 2_655 . ?
O6 Ag2 C1 148.53(18) 7 . ?
O6 Ag2 O6 77.62(15) 7 . ?
C1 Ag2 O6 132.37(17) . . ?
O6 Ag2 O1W 104.7(2) 7 . ?
C1 Ag2 O1W 91.8(2) . . ?
O6 Ag2 O1W 80.29(18) . . ?
O6 Ag2 Ag3 162.69(11) 7 . ?
C1 Ag2 Ag3 47.42(14) . . ?
O6 Ag2 Ag3 85.43(9) . . ?
O1W Ag2 Ag3 75.46(17) . . ?
C1 Ag3 O3 134.95(19) . . ?
C1 Ag3 O5 129.72(18) . . ?
O3 Ag3 O5 80.12(16) . . ?
C1 Ag3 O7 125.7(2) . . ?
O3 Ag3 O7 86.19(17) . . ?
O5 Ag3 O7 82.12(18) . . ?
C1 Ag3 Ag5 51.15(16) . . ?
O3 Ag3 Ag5 147.86(14) . . ?
O5 Ag3 Ag5 121.68(12) . . ?
O7 Ag3 Ag5 75.09(12) . . ?
C1 Ag3 Ag2 52.18(15) . . ?
O3 Ag3 Ag2 137.72(14) . . ?
O5 Ag3 Ag2 77.58(10) . . ?
O7 Ag3 Ag2 125.10(12) . . ?
Ag5 Ag3 Ag2 73.66(2) . . ?
C1 Ag3 Ag1 57.40(15) . . ?
O3 Ag3 Ag1 77.69(11) . . ?
O5 Ag3 Ag1 136.48(13) . . ?
O7 Ag3 Ag1 132.49(13) . . ?
Ag5 Ag3 Ag1 95.81(3) . . ?
Ag2 Ag3 Ag1 94.71(2) . . ?
C1 Ag3 Ag4 175.75(16) . . ?
O3 Ag3 Ag4 46.44(11) . . ?
O5 Ag3 Ag4 46.15(10) . . ?
O7 Ag3 Ag4 56.91(12) . . ?
Ag5 Ag3 Ag4 130.59(3) . . ?
Ag2 Ag3 Ag4 123.73(2) . . ?
Ag1 Ag3 Ag4 124.12(2) . . ?
O5 Ag4 O5 180.0(2) 5_655 . ?
O5 Ag4 O3 100.52(15) 5_655 . ?
O5 Ag4 O3 79.48(15) . . ?
O5 Ag4 O3 79.48(15) 5_655 5_655 ?
O5 Ag4 O3 100.52(15) . 5_655 ?
O3 Ag4 O3 179.999(1) . 5_655 ?
O5 Ag4 Ag3 132.22(11) 5_655 . ?
O5 Ag4 Ag3 47.78(11) . . ?
O3 Ag4 Ag3 43.99(11) . . ?
O3 Ag4 Ag3 136.01(11) 5_655 . ?
O5 Ag4 Ag3 47.78(11) 5_655 5_655 ?
O5 Ag4 Ag3 132.22(11) . 5_655 ?
O3 Ag4 Ag3 136.01(11) . 5_655 ?
O3 Ag4 Ag3 43.99(11) 5_655 5_655 ?
Ag3 Ag4 Ag3 179.999(1) . 5_655 ?
C1 Ag5 O8 143.9(2) . . ?
C1 Ag5 O8 142.0(2) . 5_665 ?
O8 Ag5 O8 73.9(2) . 5_665 ?
C1 Ag5 Ag3 50.87(15) . . ?
O8 Ag5 Ag3 93.20(14) . . ?
O8 Ag5 Ag3 163.79(15) 5_665 . ?
C2 C1 Ag3 147.1(5) . . ?
C2 C1 Ag5 134.1(5) . . ?
Ag3 C1 Ag5 77.98(19) . . ?
C2 C1 Ag2 99.0(4) . . ?
Ag3 C1 Ag2 80.41(19) . . ?
Ag5 C1 Ag2 97.3(2) . . ?
C2 C1 Ag1 75.1(4) . . ?
Ag3 C1 Ag1 78.25(18) . . ?
Ag5 C1 Ag1 126.8(2) . . ?
Ag2 C1 Ag1 124.4(3) . . ?
C1 C2 C3 175.7(6) . . ?
C1 C2 Ag1 78.0(4) . . ?
C3 C2 Ag1 104.8(3) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 120.1(4) . . ?
C8 C3 C2 119.9(4) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 120.3(6) . . ?
C5 C6 N1 119.7(6) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
O3 C9 O4 127.8(6) . . ?
O3 C9 C10 116.5(5) . . ?
O4 C9 C10 115.7(5) . . ?
F2 C10 F1 106.7(6) . . ?
F2 C10 C11 107.1(6) . . ?
F1 C10 C11 106.0(5) . . ?
F2 C10 C9 108.1(5) . . ?
F1 C10 C9 111.4(5) . . ?
C11 C10 C9 117.0(6) . . ?
F3 C11 F4 107.4(5) . . ?
F3 C11 C10 107.6(5) . . ?
F4 C11 C10 108.4(7) . . ?
F3 C11 C12 108.1(7) . 5_655 ?
F4 C11 C12 107.1(5) . 5_655 ?
C10 C11 C12 117.7(5) . 5_655 ?
F5 C12 F6 107.1(6) . . ?
F5 C12 C11 106.3(6) . 5_655 ?
F6 C12 C11 106.7(5) . 5_655 ?
F5 C12 C13 108.6(5) . . ?
F6 C12 C13 111.0(5) . . ?
C11 C12 C13 116.6(6) 5_655 . ?
O6 C13 O5 127.2(6) . . ?
O6 C13 C12 116.7(5) . . ?
O5 C13 C12 116.2(5) . . ?
O7 C14 O8 127.7(7) . . ?
O7 C14 C15 118.1(7) . . ?
O8 C14 C15 114.2(7) . . ?
F8 C15 F7 104.5(8) . . ?
F8 C15 C16 113.7(8) . . ?
F7 C15 C16 101.5(8) . . ?
F8 C15 C14 110.2(7) . . ?
F7 C15 C14 109.1(7) . . ?
C16 C15 C14 116.5(8) . . ?
F10 C16 F9 110.0(9) . . ?
F10 C16 F11 111.2(11) . . ?
F9 C16 F11 108.3(9) . . ?
F10 C16 C15 110.9(9) . . ?
F9 C16 C15 111.1(10) . . ?
F11 C16 C15 105.2(9) . . ?
O2 N1 O1 126.3(8) . . ?
O2 N1 C6 116.3(10) . . ?
O1 N1 C6 117.4(9) . . ?
Ag2 O1W H1 114.4 . . ?
Ag2 O1W H2 114.7 . . ?
H1 O1W H2 105.7 . . ?
C9 O3 Ag3 124.9(4) . . ?
C9 O3 Ag4 137.9(4) . . ?
Ag3 O3 Ag4 89.57(16) . . ?
C9 O4 Ag1 120.4(4) . . ?
C13 O5 Ag4 142.1(4) . . ?
C13 O5 Ag3 128.6(4) . . ?
Ag4 O5 Ag3 86.07(14) . . ?
C13 O6 Ag2 138.2(4) . 7 ?
C13 O6 Ag2 118.8(4) . . ?
Ag2 O6 Ag2 102.38(15) 7 . ?
C14 O7 Ag3 126.9(5) . . ?
C14 O8 Ag5 116.4(5) . . ?
C14 O8 Ag5 137.2(5) . 5_665 ?
Ag5 O8 Ag5 106.1(2) . 5_665 ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full 25.51
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 2.309
_refine_diff_density_min -2.161
_refine_diff_density_rms 0.140
#===END
#===========================================================
# Title Section End
#===========================================================
#
# F093
data_729726
_database_code_depnum_ccdc_archive 'CCDC 729726'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 10'
_chemical_melting_point ?
_chemical_formula_moiety
'4(Ag C8 H4 N O2), 12(Ag C2 F3 O2), 4(C8 H4 N2), (H2 O)'
_chemical_formula_sum 'C88 H34 Ag16 F36 N12 O33'
_chemical_formula_weight 4197.19
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'
F F 0.0171 0.0103 '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)/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 23.0077(11)
_cell_length_b 17.0544(8)
_cell_length_c 28.6284(14)
_cell_angle_alpha 90.00
_cell_angle_beta 101.4790(10)
_cell_angle_gamma 90.00
_cell_volume 11008.6(9)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 935
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Needle
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.42
_exptl_crystal_size_mid 0.39
_exptl_crystal_size_min 0.33
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.532
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 7944
_exptl_absorpt_coefficient_mu 2.920
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.3735
_exptl_absorpt_correction_T_max 0.4458
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'BrukerAXS Kappa APEX2 CCD'
_diffrn_measurement_method 'Phi scan and Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 384259
_diffrn_reflns_av_R_equivalents 0.0450
_diffrn_reflns_av_sigmaI/netI 0.0154
_diffrn_reflns_limit_h_min -27
_diffrn_reflns_limit_h_max 27
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_l_min -34
_diffrn_reflns_limit_l_max 34
_diffrn_reflns_theta_min 1.40
_diffrn_reflns_theta_max 25.01
_reflns_number_total 19401
_reflns_number_gt 15948
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'BrukerAXS APEX 2.1.4 Suite'
_computing_cell_refinement 'BrukerAXS APEX 2.1.4 Suite'
_computing_data_reduction 'BrukerAXS APEX 2.1.4 Suite'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BrukerAXS APEX 2.1.4 Suite'
_computing_publication_material 'BrukerAXS APEX 2.1.4 Suite'
_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^)+(0.0194P)^2^+105.0305P] 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 SHELXL
_refine_ls_extinction_coef 0.000004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns 19401
_refine_ls_number_parameters 1695
_refine_ls_number_restraints 11
_refine_ls_R_factor_all 0.0532
_refine_ls_R_factor_gt 0.0383
_refine_ls_wR_factor_ref 0.0934
_refine_ls_wR_factor_gt 0.0795
_refine_ls_goodness_of_fit_ref 1.094
_refine_ls_restrained_S_all 1.094
_refine_ls_shift/su_max 0.001
_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 0.25781(2) 0.71502(3) 0.101140(18) 0.03397(12) Uani 1 1 d . . .
Ag2 Ag 0.194677(19) 0.83898(3) 0.135816(17) 0.02890(11) Uani 1 1 d . . .
Ag3 Ag 0.19342(2) 0.78808(3) 0.014908(18) 0.03275(12) Uani 1 1 d . . .
Ag4 Ag 0.18929(2) 0.81572(3) 0.26069(2) 0.04006(13) Uani 1 1 d . . .
Ag5 Ag 0.18601(2) 0.79883(3) 0.390847(19) 0.03604(12) Uani 1 1 d . . .
Ag6 Ag 0.25945(2) 0.71289(3) 0.20571(2) 0.03812(13) Uani 1 1 d . . .
Ag7 Ag 0.25955(2) 0.91104(3) 0.33382(2) 0.03856(13) Uani 1 1 d . . .
Ag8 Ag 0.05357(2) 0.87535(3) 0.17941(2) 0.04211(14) Uani 1 1 d . . .
Ag9 Ag 0.28006(2) 0.90871(3) 0.22423(2) 0.04171(14) Uani 1 1 d . . .
Ag10 Ag 0.25986(3) 0.64037(4) -0.02168(2) 0.04879(16) Uani 1 1 d . . .
Ag11 Ag 0.05035(2) 0.77210(4) -0.07497(2) 0.04448(14) Uani 1 1 d . . .
Ag12 Ag 0.27104(2) 0.81842(3) -0.05456(2) 0.04025(13) Uani 1 1 d . . .
Ag13 Ag 0.29933(3) 1.10970(4) 0.19326(3) 0.0677(2) Uani 1 1 d . . .
Ag14 Ag 0.27481(3) 0.99650(4) -0.02173(3) 0.06124(18) Uani 1 1 d . A .
Ag15 Ag 0.25724(3) 0.71131(4) 0.34040(2) 0.05806(18) Uani 1 1 d . . .
Ag16 Ag 0.28555(5) 0.89076(5) 0.07814(4) 0.0430(2) Uani 0.80 1 d P . .
Ag17 Ag 0.2828(2) 0.9259(7) 0.1030(4) 0.222(7) Uani 0.20 1 d P . .
C1 C 0.2852(3) 0.7681(4) 0.0272(2) 0.0308(14) Uani 1 1 d . . .
C2 C 0.3392(3) 0.7671(4) 0.0328(2) 0.0297(14) Uani 1 1 d . . .
C3 C 0.40252(12) 0.7613(2) 0.04017(17) 0.0334(15) Uani 1 1 d G . .
C4 C 0.42914(16) 0.6882(2) 0.04874(17) 0.0373(16) Uani 1 1 d G . .
H4 H 0.4060 0.6440 0.0505 0.045 Uiso 1 1 calc R A .
C5 C 0.49036(17) 0.6811(2) 0.05472(17) 0.0396(16) Uani 1 1 d G A .
H5 H 0.5082 0.6321 0.0604 0.048 Uiso 1 1 calc R . .
C6 C 0.52496(12) 0.7471(3) 0.05213(18) 0.0409(17) Uani 1 1 d G . .
C7 C 0.49835(17) 0.8203(2) 0.04356(19) 0.051(2) Uani 1 1 d G A .
H7 H 0.5215 0.8645 0.0418 0.061 Uiso 1 1 calc R . .
C8 C 0.43713(18) 0.82740(19) 0.03758(18) 0.0432(18) Uani 1 1 d G . .
H8 H 0.4193 0.8763 0.0318 0.052 Uiso 1 1 calc R A .
C9 C 0.2879(3) 0.8199(4) 0.1540(2) 0.0290(14) Uani 1 1 d . . .
C10 C 0.3409(3) 0.8371(4) 0.1628(2) 0.0284(13) Uani 1 1 d . . .
C11 C 0.40420(12) 0.8460(2) 0.17179(16) 0.0286(13) Uani 1 1 d G . .
C12 C 0.43887(17) 0.78126(19) 0.16625(16) 0.0354(15) Uani 1 1 d G A .
H12 H 0.4210 0.7332 0.1573 0.043 Uiso 1 1 calc R . .
C13 C 0.50022(16) 0.7884(2) 0.17402(18) 0.0451(18) Uani 1 1 d G A .
H13 H 0.5234 0.7450 0.1703 0.054 Uiso 1 1 calc R . .
C14 C 0.52691(12) 0.8603(3) 0.18734(17) 0.0399(17) Uani 1 1 d G A .
C15 C 0.49224(17) 0.9250(2) 0.19288(18) 0.0440(18) Uani 1 1 d G A .
H15 H 0.5101 0.9731 0.2018 0.053 Uiso 1 1 calc R . .
C16 C 0.43088(16) 0.9179(2) 0.18511(17) 0.0398(17) Uani 1 1 d G A .
H16 H 0.4077 0.9612 0.1888 0.048 Uiso 1 1 calc R . .
C17 C 0.2820(3) 0.7985(4) 0.2757(2) 0.0284(13) Uani 1 1 d . . .
C18 C 0.3336(3) 0.7791(4) 0.2820(2) 0.0313(14) Uani 1 1 d . . .
C19 C 0.39595(13) 0.7619(3) 0.28960(17) 0.0345(15) Uani 1 1 d G . .
C20 C 0.43654(18) 0.8231(2) 0.29917(19) 0.0458(18) Uani 1 1 d G . .
H20 H 0.4233 0.8741 0.3018 0.055 Uiso 1 1 calc R . .
C21 C 0.49690(17) 0.8079(3) 0.3048(2) 0.054(2) Uani 1 1 d G . .
H21 H 0.5241 0.8488 0.3112 0.065 Uiso 1 1 calc R . .
C22 C 0.51667(14) 0.7316(3) 0.3009(2) 0.052(2) Uani 1 1 d G . .
C23 C 0.4761(2) 0.6705(2) 0.2913(2) 0.059(2) Uani 1 1 d G . .
H23 H 0.4893 0.6195 0.2887 0.071 Uiso 1 1 calc R . .
C24 C 0.41572(18) 0.6857(2) 0.28569(19) 0.050(2) Uani 1 1 d G . .
H24 H 0.3886 0.6448 0.2793 0.060 Uiso 1 1 calc R . .
C25 C 0.2800(3) 0.8028(4) 0.4029(2) 0.0291(14) Uani 1 1 d . . .
C26 C 0.3325(3) 0.8215(4) 0.4119(2) 0.0293(14) Uani 1 1 d . . .
C27 C 0.39435(13) 0.8400(2) 0.42161(17) 0.0334(15) Uani 1 1 d G . .
C28 C 0.43618(17) 0.78155(19) 0.42053(17) 0.0378(16) Uani 1 1 d G . .
H28 H 0.4240 0.7303 0.4132 0.045 Uiso 1 1 calc R . .
C29 C 0.49627(16) 0.7998(2) 0.43042(18) 0.0441(18) Uani 1 1 d G . .
H29 H 0.5243 0.7607 0.4297 0.053 Uiso 1 1 calc R . .
C30 C 0.51451(13) 0.8765(3) 0.44140(18) 0.0448(18) Uani 1 1 d G . .
C31 C 0.47267(19) 0.9349(2) 0.4425(2) 0.055(2) Uani 1 1 d G . .
H31 H 0.4849 0.9862 0.4498 0.066 Uiso 1 1 calc R . .
C32 C 0.41259(17) 0.9166(2) 0.43259(19) 0.0482(19) Uani 1 1 d G . .
H32 H 0.3846 0.9557 0.4333 0.058 Uiso 1 1 calc R . .
C33 C 0.2002(3) 0.5347(5) 0.0904(3) 0.0470(19) Uani 1 1 d . . .
C34 C 0.1968(2) 0.4495(2) 0.0891(2) 0.0438(18) Uani 1 1 d G . .
C35 C 0.24815(16) 0.4064(3) 0.0896(2) 0.056(2) Uani 1 1 d G . .
H35 H 0.2838 0.4321 0.0896 0.068 Uiso 1 1 calc R . .
C36 C 0.24621(17) 0.3249(3) 0.0900(2) 0.060(2) Uani 1 1 d G . .
H36 H 0.2806 0.2961 0.0903 0.073 Uiso 1 1 calc R . .
C37 C 0.1929(2) 0.2866(2) 0.0899(2) 0.052(2) Uani 1 1 d G . .
H37 H 0.1916 0.2321 0.0902 0.062 Uiso 1 1 calc R . .
C38 C 0.14149(16) 0.3297(3) 0.08941(18) 0.0424(17) Uani 1 1 d G . .
C39 C 0.14343(16) 0.4112(3) 0.08900(18) 0.0427(17) Uani 1 1 d G . .
H39 H 0.1090 0.4400 0.0887 0.051 Uiso 1 1 calc R . .
C40 C 0.0869(3) 0.2897(5) 0.0889(3) 0.0450(18) Uani 1 1 d . . .
C41 C 0.2350(4) 0.5465(5) 0.2806(3) 0.059(2) Uani 1 1 d . . .
C42 C 0.2057(2) 0.4804(2) 0.25536(18) 0.0472(19) Uani 1 1 d G . .
C43 C 0.23742(15) 0.4146(3) 0.24641(18) 0.0432(18) Uani 1 1 d G . .
H43 H 0.2786 0.4145 0.2546 0.052 Uiso 1 1 calc R . .
C44 C 0.20752(19) 0.3488(2) 0.22526(18) 0.0412(17) Uani 1 1 d G . .
C45 C 0.14594(19) 0.3489(3) 0.21307(18) 0.053(2) Uani 1 1 d G . .
H45 H 0.1259 0.3049 0.1989 0.064 Uiso 1 1 calc R . .
C46 C 0.11427(15) 0.4147(4) 0.2220(2) 0.066(3) Uani 1 1 d G . .
H46 H 0.0731 0.4148 0.2139 0.079 Uiso 1 1 calc R . .
C47 C 0.1442(2) 0.4805(3) 0.24318(19) 0.062(3) Uani 1 1 d G . .
H47 H 0.1230 0.5245 0.2492 0.075 Uiso 1 1 calc R . .
C48 C 0.2389(3) 0.2794(5) 0.2177(3) 0.0475(19) Uani 1 1 d . . .
C49 C 0.2245(4) 1.1202(6) 0.3187(3) 0.059(2) Uani 1 1 d . . .
C50 C 0.21403(19) 1.2007(2) 0.32877(18) 0.0476(19) Uani 1 1 d G . .
C51 C 0.15664(16) 1.2298(3) 0.32331(17) 0.0424(18) Uani 1 1 d G . .
H51 H 0.1244 1.1972 0.3123 0.051 Uiso 1 1 calc R . .
C52 C 0.14740(13) 1.3076(3) 0.33431(17) 0.0379(16) Uani 1 1 d G . .
C53 C 0.19556(18) 1.3563(2) 0.35076(18) 0.0448(18) Uani 1 1 d G . .
H53 H 0.1894 1.4084 0.3581 0.054 Uiso 1 1 calc R . .
C54 C 0.25295(15) 1.3272(3) 0.35621(19) 0.054(2) Uani 1 1 d G . .
H54 H 0.2852 1.3598 0.3672 0.065 Uiso 1 1 calc R . .
C55 C 0.26219(14) 1.2494(3) 0.3452(2) 0.054(2) Uani 1 1 d G . .
H55 H 0.3006 1.2299 0.3489 0.065 Uiso 1 1 calc R . .
C56 C 0.0880(3) 1.3358(4) 0.3291(2) 0.0350(15) Uani 1 1 d . . .
C57 C 0.2340(4) 1.1819(5) -0.0227(4) 0.063(2) Uani 1 1 d . . .
C58 C 0.20863(18) 1.2559(2) -0.03734(19) 0.0423(17) Uani 1 1 d G . .
C59 C 0.24426(14) 1.3199(3) -0.0426(2) 0.048(2) Uani 1 1 d G . .
H59 H 0.2853 1.3148 -0.0356 0.058 Uiso 1 1 calc R . .
C60 C 0.21851(19) 1.3913(2) -0.0584(2) 0.050(2) Uani 1 1 d G . .
C61 C 0.1571(2) 1.3987(2) -0.0690(2) 0.052(2) Uani 1 1 d G . .
H61 H 0.1399 1.4465 -0.0796 0.062 Uiso 1 1 calc R . .
C62 C 0.12150(14) 1.3348(3) -0.0637(2) 0.053(2) Uani 1 1 d G . .
H62 H 0.0804 1.3399 -0.0707 0.063 Uiso 1 1 calc R . .
C63 C 0.14725(18) 1.2634(2) -0.0479(2) 0.0471(19) Uani 1 1 d G . .
H63 H 0.1234 1.2207 -0.0443 0.056 Uiso 1 1 calc R . .
C64 C 0.2542(4) 1.4547(5) -0.0674(4) 0.063(2) Uani 1 1 d . . .
C65 C 0.1657(3) 0.9984(4) 0.1882(2) 0.0282(13) Uani 1 1 d . . .
C66 C 0.1225(3) 1.0675(4) 0.1850(3) 0.0420(17) Uani 1 1 d . . .
C67 C 0.1547(3) 0.9017(4) -0.0838(2) 0.0370(16) Uani 1 1 d . . .
C68 C 0.1062(3) 0.9599(4) -0.1072(3) 0.0437(18) Uani 1 1 d . . .
C69 C 0.1162(3) 0.9275(4) 0.3093(3) 0.0360(15) Uani 1 1 d . . .
C70 C 0.0606(3) 0.9764(5) 0.3122(3) 0.0419(17) Uani 1 1 d . . .
C71 C 0.3431(3) 0.5919(4) 0.1651(2) 0.0359(15) Uani 1 1 d . . .
C72 C 0.3845(4) 0.5190(5) 0.1722(3) 0.059(2) Uani 1 1 d . . .
C73 C 0.1251(3) 0.6932(4) 0.1819(2) 0.0330(15) Uani 1 1 d . . .
C74 C 0.0680(3) 0.6554(4) 0.1531(3) 0.0417(17) Uani 1 1 d . . .
C75 C 0.3632(3) 1.0125(4) 0.2975(3) 0.0363(16) Uani 1 1 d . . .
C76 C 0.4061(5) 1.0789(7) 0.3151(4) 0.074(3) Uani 1 1 d . . .
C77 C 0.0795(3) 0.8155(4) 0.0551(3) 0.0369(16) Uani 1 1 d . . .
C78 C 0.0115(3) 0.8254(6) 0.0417(3) 0.053(2) Uani 1 1 d . . .
C79 C 0.0957(3) 0.7219(4) 0.3144(2) 0.0376(16) Uani 1 1 d . . .
C80 C 0.0328(4) 0.6999(5) 0.2883(3) 0.055(2) Uani 1 1 d . . .
C81 C 0.1768(3) 0.9844(4) 0.0507(3) 0.0410(17) Uani 1 1 d . A .
C82 C 0.1213(4) 1.0348(5) 0.0360(3) 0.052(2) Uani 1 1 d . . .
C83 C 0.3494(4) 1.0348(6) 0.0898(4) 0.062(2) Uani 1 1 d D . .
C84 C 0.3851(7) 1.1150(9) 0.0758(7) 0.138(7) Uani 1 1 d D . .
C85 C 0.1283(3) 0.6064(4) -0.0313(2) 0.0376(16) Uani 1 1 d . B .
C86 C 0.0706(3) 0.5707(5) -0.0212(3) 0.0472(19) Uani 1 1 d . . .
F1 F 0.06883(19) 1.0508(3) 0.1614(2) 0.0700(15) Uani 1 1 d . . .
F2 F 0.1410(2) 1.1294(3) 0.1643(2) 0.0758(16) Uani 1 1 d . . .
F3 F 0.1173(2) 1.0903(4) 0.2283(2) 0.0820(18) Uani 1 1 d . . .
F4 F 0.1196(2) 1.0329(3) -0.09264(18) 0.0602(12) Uani 1 1 d . . .
F5 F 0.0533(2) 0.9445(3) -0.0983(2) 0.0762(16) Uani 1 1 d . . .
F6 F 0.1018(3) 0.9597(3) -0.15408(17) 0.0833(18) Uani 1 1 d . . .
F7 F 0.02184(18) 0.9811(3) 0.27175(17) 0.0558(12) Uani 1 1 d . . .
F8 F 0.0756(2) 1.0500(3) 0.3250(2) 0.0806(18) Uani 1 1 d . . .
F9 F 0.0326(2) 0.9473(4) 0.3439(2) 0.088(2) Uani 1 1 d . . .
F10 F 0.4279(2) 0.5267(3) 0.20940(19) 0.0745(16) Uani 1 1 d . . .
F11 F 0.3541(3) 0.4551(3) 0.1808(3) 0.102(2) Uani 1 1 d . . .
F12 F 0.4061(4) 0.5011(5) 0.1352(2) 0.128(3) Uani 1 1 d . . .
F13 F 0.01911(19) 0.6950(3) 0.15446(19) 0.0653(14) Uani 1 1 d . . .
F14 F 0.0600(2) 0.5837(3) 0.1676(2) 0.0741(16) Uani 1 1 d . . .
F15 F 0.0712(2) 0.6511(3) 0.10727(17) 0.0693(14) Uani 1 1 d . . .
F16 F 0.4511(3) 1.0823(6) 0.2963(4) 0.153(4) Uani 1 1 d . . .
F17 F 0.3813(4) 1.1478(4) 0.3026(4) 0.159(4) Uani 1 1 d . . .
F18 F 0.4228(7) 1.0817(8) 0.3581(3) 0.288(10) Uani 1 1 d . . .
F19 F -0.0137(2) 0.7537(4) 0.0305(3) 0.105(2) Uani 1 1 d . . .
F20 F -0.0048(2) 0.8606(4) 0.0010(2) 0.0860(19) Uani 1 1 d . . .
F21 F -0.0120(2) 0.8559(6) 0.0728(2) 0.146(4) Uani 1 1 d . . .
F22 F 0.0083(3) 0.7577(4) 0.2618(2) 0.100(2) Uani 1 1 d . . .
F23 F 0.0325(3) 0.6389(4) 0.2596(2) 0.105(2) Uani 1 1 d . . .
F24 F -0.0018(2) 0.6817(4) 0.3180(2) 0.093(2) Uani 1 1 d . . .
F25 F 0.0841(7) 0.9989(10) 0.0001(5) 0.077(6) Uani 0.50(2) 1 d P A 1
F26 F 0.1285(9) 1.1011(10) 0.0219(12) 0.092(9) Uani 0.50(2) 1 d P A 1
F27 F 0.0900(8) 1.0427(14) 0.0679(5) 0.081(8) Uani 0.50(2) 1 d P A 1
F28 F 0.3527(5) 1.1761(7) 0.0885(4) 0.179(4) Uiso 1 1 d . . .
F29 F 0.3956(5) 1.1159(6) 0.0346(3) 0.160(4) Uani 1 1 d . . .
F30 F 0.4388(4) 1.1122(6) 0.1055(3) 0.163(4) Uani 1 1 d . . .
F31 F 0.0364(10) 0.552(2) -0.0597(5) 0.115(16) Uani 0.51(5) 1 d P B 1
F32 F 0.0786(6) 0.5125(15) 0.0067(12) 0.102(14) Uani 0.51(5) 1 d P B 1
F33 F 0.0419(11) 0.6231(10) -0.0003(11) 0.090(11) Uani 0.51(5) 1 d P B 1
F37 F 0.1299(16) 1.1016(16) 0.0627(12) 0.165(15) Uani 0.50(2) 1 d P A 2
F38 F 0.0752(8) 1.0059(13) 0.0408(19) 0.19(2) Uani 0.50(2) 1 d P A 2
F39 F 0.1222(13) 1.072(2) -0.0041(9) 0.137(14) Uani 0.50(2) 1 d P A 2
F40 F 0.0712(9) 0.567(2) 0.0246(5) 0.106(15) Uani 0.49(5) 1 d P B 2
F41 F 0.0214(6) 0.6041(15) -0.0397(13) 0.099(15) Uani 0.49(5) 1 d P B 2
F42 F 0.0622(10) 0.4971(11) -0.0344(14) 0.103(14) Uani 0.49(5) 1 d P B 2
N1 N 0.5886(3) 0.7388(5) 0.0573(3) 0.060(2) Uani 1 1 d . . .
N2 N 0.5910(3) 0.8675(5) 0.1958(3) 0.060(2) Uani 1 1 d . . .
N3 N 0.5792(3) 0.7172(6) 0.3057(3) 0.077(3) Uani 1 1 d . . .
N4 N 0.5767(3) 0.8963(5) 0.4525(3) 0.063(2) Uani 1 1 d . . .
N5 N 0.2058(3) 0.6022(4) 0.0927(2) 0.0428(14) Uani 1 1 d . . .
N6 N 0.0429(3) 0.2590(4) 0.0887(2) 0.0513(17) Uani 1 1 d . . .
N7 N 0.2556(4) 0.5985(5) 0.3018(3) 0.071(2) Uani 1 1 d . . .
N8 N 0.2615(3) 0.2221(4) 0.2112(3) 0.068(2) Uani 1 1 d . . .
N9 N 0.2338(3) 1.0562(5) 0.3127(3) 0.076(2) Uani 1 1 d . . .
N10 N 0.0406(2) 1.3585(4) 0.3253(2) 0.0389(14) Uani 1 1 d . . .
N11 N 0.2518(4) 1.1214(5) -0.0138(5) 0.112(4) Uani 1 1 d . . .
N12 N 0.2824(4) 1.5063(5) -0.0747(4) 0.089(3) Uani 1 1 d . . .
O1 O 0.6080(3) 0.6736(5) 0.0529(3) 0.090(2) Uani 1 1 d . . .
O2 O 0.6191(3) 0.7965(5) 0.0642(3) 0.103(3) Uani 1 1 d . . .
O3 O 0.6185(3) 0.8136(5) 0.1839(4) 0.114(3) Uani 1 1 d . . .
O4 O 0.6129(3) 0.9298(6) 0.2116(3) 0.095(3) Uani 1 1 d . . .
O5 O 0.5938(3) 0.6486(5) 0.3021(3) 0.093(3) Uani 1 1 d . . .
O6 O 0.6134(3) 0.7716(6) 0.3145(4) 0.132(4) Uani 1 1 d . . .
O7 O 0.6122(3) 0.8488(5) 0.4442(3) 0.093(3) Uani 1 1 d . . .
O8 O 0.5894(3) 0.9618(4) 0.4705(3) 0.081(2) Uani 1 1 d . . .
O9 O 0.14380(19) 0.9325(3) 0.17918(18) 0.0366(11) Uani 1 1 d . . .
O10 O 0.21912(19) 1.0148(3) 0.20111(18) 0.0383(11) Uani 1 1 d . . .
O11 O 0.1385(2) 0.8424(3) -0.06485(18) 0.0435(12) Uani 1 1 d . . .
O12 O 0.2058(2) 0.9201(3) -0.08754(18) 0.0424(12) Uani 1 1 d . A .
O13 O 0.11319(19) 0.8900(3) 0.27125(17) 0.0394(11) Uani 1 1 d . . .
O14 O 0.1566(2) 0.9314(3) 0.34477(18) 0.0443(12) Uani 1 1 d . . .
O15 O 0.3391(2) 0.6255(3) 0.12635(17) 0.0391(11) Uani 1 1 d . . .
O16 O 0.3193(2) 0.6060(3) 0.19888(18) 0.0488(13) Uani 1 1 d . . .
O17 O 0.1693(2) 0.6502(3) 0.18804(17) 0.0382(11) Uani 1 1 d . . .
O18 O 0.1212(2) 0.7631(3) 0.19340(18) 0.0412(12) Uani 1 1 d . . .
O19 O 0.3523(2) 0.9690(3) 0.32860(18) 0.0436(12) Uani 1 1 d . . .
O20 O 0.3459(2) 1.0100(3) 0.25325(17) 0.0377(11) Uani 1 1 d . . .
O21 O 0.10210(19) 0.8324(3) 0.09609(18) 0.0451(13) Uani 1 1 d . . .
O22 O 0.1020(2) 0.7914(4) 0.02183(18) 0.0501(14) Uani 1 1 d . . .
O23 O 0.1370(2) 0.6997(3) 0.2964(2) 0.0534(14) Uani 1 1 d . . .
O24 O 0.0971(2) 0.7615(3) 0.35122(17) 0.0449(12) Uani 1 1 d . . .
O25 O 0.1959(3) 0.9516(3) 0.0188(3) 0.0720(19) Uani 1 1 d . . .
O26 O 0.1965(3) 0.9796(4) 0.0919(3) 0.086(2) Uani 1 1 d . . .
O27 O 0.3502(3) 0.9855(5) 0.0597(3) 0.086(2) Uani 1 1 d . . .
O28 O 0.3264(4) 1.0388(6) 0.1262(3) 0.115(3) Uani 1 1 d . . .
O29 O 0.1739(2) 0.5687(3) -0.0172(2) 0.0529(14) Uani 1 1 d . . .
O30 O 0.1234(2) 0.6693(3) -0.0528(2) 0.0604(16) Uani 1 1 d . . .
O1W O 0.3122(2) 0.5547(3) 0.0362(2) 0.0531(14) Uani 1 1 d . . .
H1W H 0.3206 0.5775 0.0651 0.080 Uiso 1 1 d R B .
H2W H 0.3437 0.5248 0.0339 0.080 Uiso 1 1 d R . .
O31 O 0.3326(6) 1.0046(7) -0.0753(7) 0.109(6) Uani 0.590(11) 1 d PD A 1
O32 O 0.3553(6) 0.8768(8) -0.0749(6) 0.059(4) Uani 0.590(11) 1 d PD A 1
C87 C 0.3642(10) 0.9469(8) -0.0790(10) 0.052(7) Uani 0.590(11) 1 d PD A 1
C88 C 0.4224(9) 0.9672(13) -0.0921(8) 0.070(7) Uani 0.590(11) 1 d PD A 1
F34 F 0.4686(5) 0.9539(9) -0.0586(5) 0.125(6) Uani 0.590(11) 1 d PD A 1
F35 F 0.4273(6) 1.0378(7) -0.1080(4) 0.088(4) Uani 0.590(11) 1 d PD A 1
F36 F 0.4327(5) 0.9206(7) -0.1292(4) 0.100(4) Uani 0.590(11) 1 d PD A 1
O33 O 0.3415(5) 0.9085(8) -0.0500(5) 0.038(3) Uani 0.410(11) 1 d PD A 2
O34 O 0.3568(6) 0.8727(8) -0.1217(5) 0.050(4) Uani 0.410(11) 1 d PD A 2
C89 C 0.3606(12) 0.915(2) -0.0866(7) 0.036(6) Uani 0.410(11) 1 d PD A 2
C90 C 0.393(2) 0.987(3) -0.095(3) 0.19(3) Uani 0.410(11) 1 d PD A 2
F43 F 0.3649(14) 1.0511(11) -0.0986(12) 0.204(17) Uani 0.410(11) 1 d PD A 2
F44 F 0.4334(11) 0.9867(17) -0.1184(10) 0.139(11) Uani 0.410(11) 1 d PD A 2
F45 F 0.4322(13) 1.0028(17) -0.0455(9) 0.181(14) Uani 0.410(11) 1 d PD A 2
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 0.0340(3) 0.0277(3) 0.0385(3) -0.0008(2) 0.0029(2) 0.0064(2)
Ag2 0.0163(2) 0.0305(2) 0.0387(3) -0.0027(2) 0.00241(19) 0.00373(18)
Ag3 0.0182(2) 0.0406(3) 0.0372(3) 0.0058(2) 0.00009(19) 0.0026(2)
Ag4 0.0185(2) 0.0493(3) 0.0522(3) -0.0160(3) 0.0064(2) 0.0000(2)
Ag5 0.0210(2) 0.0384(3) 0.0460(3) 0.0012(2) 0.0001(2) -0.0021(2)
Ag6 0.0301(3) 0.0399(3) 0.0463(3) -0.0111(2) 0.0123(2) -0.0024(2)
Ag7 0.0250(2) 0.0392(3) 0.0513(3) -0.0020(2) 0.0071(2) 0.0004(2)
Ag8 0.0160(2) 0.0436(3) 0.0658(4) 0.0009(3) 0.0059(2) -0.0028(2)
Ag9 0.0358(3) 0.0287(3) 0.0535(3) -0.0084(2) -0.0082(2) 0.0045(2)
Ag10 0.0401(3) 0.0479(3) 0.0513(3) 0.0194(3) -0.0082(3) -0.0124(3)
Ag11 0.0236(3) 0.0559(4) 0.0545(3) 0.0092(3) 0.0090(2) -0.0021(2)
Ag12 0.0427(3) 0.0379(3) 0.0412(3) 0.0033(2) 0.0108(2) 0.0074(2)
Ag13 0.0355(3) 0.0369(3) 0.1326(7) 0.0206(4) 0.0210(4) 0.0000(3)
Ag14 0.0692(4) 0.0416(3) 0.0773(5) -0.0100(3) 0.0251(4) -0.0012(3)
Ag15 0.0872(5) 0.0537(4) 0.0399(3) -0.0153(3) 0.0286(3) -0.0278(3)
Ag16 0.0345(4) 0.0311(4) 0.0594(5) -0.0003(4) -0.0003(4) 0.0041(3)
Ag17 0.034(3) 0.290(11) 0.327(13) 0.279(11) -0.001(5) -0.006(5)
C1 0.028(3) 0.030(3) 0.034(3) -0.003(3) 0.003(3) 0.005(3)
C2 0.024(3) 0.032(3) 0.031(3) -0.004(3) 0.002(3) -0.003(3)
C3 0.026(3) 0.039(4) 0.033(3) -0.003(3) 0.000(3) 0.003(3)
C4 0.028(3) 0.037(4) 0.047(4) -0.002(3) 0.006(3) -0.003(3)
C5 0.025(3) 0.046(4) 0.046(4) -0.003(3) 0.002(3) 0.011(3)
C6 0.024(3) 0.060(5) 0.037(4) -0.002(3) 0.001(3) -0.003(3)
C7 0.031(4) 0.052(5) 0.063(5) 0.010(4) -0.005(4) -0.011(3)
C8 0.036(4) 0.035(4) 0.053(5) 0.006(3) -0.005(3) -0.002(3)
C9 0.026(3) 0.031(3) 0.030(3) -0.004(3) 0.004(3) 0.005(3)
C10 0.027(3) 0.027(3) 0.032(3) -0.004(3) 0.008(3) 0.003(3)
C11 0.022(3) 0.039(4) 0.024(3) -0.001(3) 0.002(2) 0.003(3)
C12 0.028(3) 0.034(4) 0.046(4) 0.001(3) 0.011(3) 0.003(3)
C13 0.034(4) 0.048(4) 0.057(5) 0.012(4) 0.018(3) 0.020(3)
C14 0.019(3) 0.059(5) 0.040(4) 0.012(3) 0.002(3) 0.000(3)
C15 0.028(4) 0.047(4) 0.055(5) -0.010(4) 0.005(3) -0.007(3)
C16 0.023(3) 0.040(4) 0.055(4) -0.010(3) 0.006(3) 0.004(3)
C17 0.025(3) 0.032(3) 0.028(3) -0.002(3) 0.003(3) 0.001(3)
C18 0.028(3) 0.038(4) 0.027(3) 0.003(3) 0.005(3) 0.000(3)
C19 0.025(3) 0.051(4) 0.028(3) 0.004(3) 0.005(3) 0.004(3)
C20 0.030(4) 0.049(4) 0.060(5) -0.002(4) 0.011(3) 0.006(3)
C21 0.025(4) 0.069(6) 0.068(5) 0.000(4) 0.008(4) -0.002(4)
C22 0.033(4) 0.074(6) 0.049(5) 0.003(4) 0.011(3) 0.017(4)
C23 0.043(5) 0.062(6) 0.072(6) -0.010(5) 0.008(4) 0.026(4)
C24 0.036(4) 0.048(5) 0.065(5) -0.004(4) 0.005(4) 0.009(3)
C25 0.022(3) 0.032(3) 0.033(3) -0.001(3) 0.004(3) 0.000(3)
C26 0.031(4) 0.031(3) 0.025(3) 0.002(3) 0.003(3) 0.001(3)
C27 0.028(3) 0.036(4) 0.035(4) 0.000(3) 0.004(3) -0.007(3)
C28 0.031(4) 0.041(4) 0.042(4) -0.008(3) 0.007(3) -0.007(3)
C29 0.029(4) 0.053(5) 0.049(4) -0.001(4) 0.005(3) -0.002(3)
C30 0.030(4) 0.056(5) 0.044(4) 0.010(4) -0.001(3) -0.013(3)
C31 0.039(4) 0.036(4) 0.079(6) 0.013(4) -0.013(4) -0.018(3)
C32 0.035(4) 0.034(4) 0.068(5) 0.009(4) -0.006(4) -0.004(3)
C33 0.041(4) 0.059(5) 0.042(4) -0.007(4) 0.012(3) -0.009(4)
C34 0.042(4) 0.040(4) 0.050(4) 0.002(3) 0.011(3) -0.010(3)
C35 0.035(4) 0.058(5) 0.078(6) 0.001(5) 0.017(4) -0.012(4)
C36 0.034(4) 0.058(5) 0.092(7) -0.006(5) 0.020(4) -0.001(4)
C37 0.046(5) 0.048(5) 0.065(5) -0.003(4) 0.019(4) -0.010(4)
C38 0.034(4) 0.052(5) 0.041(4) 0.004(3) 0.006(3) -0.009(3)
C39 0.035(4) 0.050(5) 0.043(4) 0.002(3) 0.007(3) -0.005(3)
C40 0.037(4) 0.055(5) 0.043(4) 0.001(4) 0.006(3) -0.007(4)
C41 0.086(7) 0.042(5) 0.056(5) 0.017(4) 0.030(5) 0.022(5)
C42 0.058(5) 0.045(4) 0.043(4) 0.016(4) 0.020(4) 0.016(4)
C43 0.034(4) 0.044(4) 0.054(5) 0.017(4) 0.014(3) 0.010(3)
C44 0.032(4) 0.047(4) 0.046(4) 0.016(3) 0.011(3) 0.005(3)
C45 0.035(4) 0.080(6) 0.043(4) 0.005(4) 0.005(3) 0.007(4)
C46 0.033(4) 0.105(8) 0.062(6) 0.019(5) 0.012(4) 0.027(5)
C47 0.064(6) 0.077(6) 0.050(5) 0.020(5) 0.023(4) 0.040(5)
C48 0.033(4) 0.042(4) 0.068(5) 0.014(4) 0.014(4) -0.001(3)
C49 0.034(4) 0.081(7) 0.066(6) 0.004(5) 0.015(4) 0.017(4)
C50 0.033(4) 0.064(5) 0.049(4) 0.011(4) 0.017(3) 0.015(4)
C51 0.026(3) 0.065(5) 0.037(4) 0.003(4) 0.009(3) 0.005(3)
C52 0.023(3) 0.057(5) 0.037(4) 0.009(3) 0.011(3) 0.006(3)
C53 0.024(3) 0.059(5) 0.053(5) 0.022(4) 0.011(3) 0.006(3)
C54 0.022(4) 0.064(5) 0.076(6) 0.024(5) 0.008(4) -0.001(3)
C55 0.023(4) 0.074(6) 0.069(5) 0.019(5) 0.014(4) 0.011(4)
C56 0.026(4) 0.043(4) 0.037(4) 0.001(3) 0.007(3) 0.001(3)
C57 0.044(5) 0.045(5) 0.098(7) 0.005(5) 0.011(5) 0.002(4)
C58 0.036(4) 0.037(4) 0.055(5) 0.005(3) 0.011(3) 0.004(3)
C59 0.029(4) 0.042(4) 0.079(6) -0.004(4) 0.023(4) -0.001(3)
C60 0.042(4) 0.036(4) 0.079(6) -0.003(4) 0.028(4) -0.008(3)
C61 0.043(4) 0.037(4) 0.076(6) 0.004(4) 0.014(4) 0.004(3)
C62 0.033(4) 0.043(4) 0.081(6) 0.000(4) 0.008(4) 0.000(3)
C63 0.035(4) 0.037(4) 0.068(5) -0.001(4) 0.009(4) -0.005(3)
C64 0.057(5) 0.048(5) 0.090(7) 0.000(5) 0.027(5) -0.006(4)
C65 0.024(3) 0.028(3) 0.033(3) -0.003(3) 0.008(3) -0.001(3)
C66 0.029(4) 0.035(4) 0.058(5) -0.004(3) -0.003(3) 0.005(3)
C67 0.036(4) 0.040(4) 0.033(4) 0.004(3) 0.002(3) 0.006(3)
C68 0.040(4) 0.043(4) 0.045(4) 0.010(3) 0.000(3) 0.009(3)
C69 0.024(3) 0.036(4) 0.047(4) -0.001(3) 0.005(3) 0.002(3)
C70 0.032(4) 0.049(4) 0.045(4) -0.004(3) 0.008(3) 0.009(3)
C71 0.034(4) 0.033(4) 0.038(4) 0.002(3) 0.000(3) 0.005(3)
C72 0.070(6) 0.060(6) 0.045(5) 0.011(4) 0.009(4) 0.034(5)
C73 0.032(4) 0.037(4) 0.030(3) 0.006(3) 0.007(3) -0.006(3)
C74 0.041(4) 0.038(4) 0.044(4) 0.000(3) 0.002(3) -0.006(3)
C75 0.025(3) 0.034(4) 0.049(4) -0.010(3) 0.006(3) -0.003(3)
C76 0.077(7) 0.078(7) 0.061(6) -0.008(5) 0.003(5) -0.039(6)
C77 0.021(3) 0.043(4) 0.045(4) 0.012(3) 0.004(3) -0.003(3)
C78 0.022(4) 0.089(7) 0.046(5) 0.010(4) 0.001(3) 0.001(4)
C79 0.040(4) 0.045(4) 0.027(3) 0.004(3) 0.006(3) -0.009(3)
C80 0.049(5) 0.068(6) 0.039(4) 0.004(4) -0.010(4) -0.022(4)
C81 0.032(4) 0.033(4) 0.059(5) 0.014(4) 0.010(4) -0.003(3)
C82 0.056(5) 0.050(5) 0.049(5) 0.010(4) 0.010(4) 0.019(4)
C83 0.041(5) 0.077(7) 0.073(6) -0.013(5) 0.023(4) 0.000(4)
C84 0.086(10) 0.156(16) 0.156(16) -0.069(14) -0.015(10) 0.009(10)
C85 0.041(4) 0.035(4) 0.037(4) -0.003(3) 0.011(3) -0.007(3)
C86 0.046(5) 0.048(5) 0.049(5) 0.005(4) 0.012(4) -0.003(4)
F1 0.032(2) 0.055(3) 0.111(4) -0.012(3) -0.016(3) 0.010(2)
F2 0.059(3) 0.038(3) 0.126(5) 0.022(3) 0.007(3) 0.005(2)
F3 0.076(4) 0.094(4) 0.072(4) -0.024(3) 0.005(3) 0.050(3)
F4 0.066(3) 0.043(3) 0.068(3) 0.004(2) 0.005(2) 0.015(2)
F5 0.038(3) 0.071(4) 0.114(5) 0.013(3) 0.003(3) 0.013(2)
F6 0.116(5) 0.085(4) 0.039(3) 0.006(3) -0.010(3) 0.046(4)
F7 0.031(2) 0.067(3) 0.063(3) -0.007(2) -0.004(2) 0.017(2)
F8 0.050(3) 0.061(3) 0.122(5) -0.041(3) -0.006(3) 0.017(2)
F9 0.062(3) 0.129(5) 0.086(4) 0.034(4) 0.046(3) 0.043(3)
F10 0.062(3) 0.080(4) 0.073(3) 0.009(3) -0.008(3) 0.035(3)
F11 0.128(6) 0.040(3) 0.122(5) 0.005(3) -0.013(4) 0.019(3)
F12 0.172(7) 0.149(6) 0.067(4) 0.018(4) 0.038(4) 0.132(6)
F13 0.031(2) 0.066(3) 0.091(4) -0.018(3) -0.006(2) -0.004(2)
F14 0.060(3) 0.047(3) 0.099(4) 0.019(3) -0.021(3) -0.027(2)
F15 0.070(3) 0.087(4) 0.044(3) -0.018(3) -0.006(2) -0.014(3)
F16 0.060(4) 0.179(9) 0.221(10) -0.020(7) 0.033(5) -0.072(5)
F17 0.151(8) 0.062(5) 0.267(12) -0.062(6) 0.051(8) -0.051(5)
F18 0.45(2) 0.296(15) 0.071(5) 0.018(7) -0.057(8) -0.315(16)
F19 0.035(3) 0.126(6) 0.149(6) 0.012(5) 0.005(3) -0.026(3)
F20 0.051(3) 0.132(5) 0.067(3) 0.018(3) -0.006(3) 0.039(3)
F21 0.027(3) 0.342(13) 0.064(4) -0.066(6) -0.003(3) 0.052(5)
F22 0.060(3) 0.109(5) 0.109(5) 0.043(4) -0.036(3) -0.017(3)
F23 0.093(5) 0.109(5) 0.095(5) -0.045(4) -0.024(4) -0.025(4)
F24 0.053(3) 0.152(6) 0.069(4) 0.005(4) 0.002(3) -0.060(4)
F25 0.044(8) 0.118(13) 0.060(8) -0.016(8) -0.013(6) 0.019(8)
F26 0.065(9) 0.036(8) 0.18(3) 0.038(12) 0.034(16) 0.011(6)
F27 0.072(12) 0.108(19) 0.071(9) -0.005(9) 0.033(7) 0.037(12)
F29 0.225(11) 0.155(8) 0.099(6) -0.006(6) 0.033(7) -0.107(8)
F30 0.115(6) 0.206(10) 0.148(7) 0.000(7) -0.022(6) -0.102(7)
F31 0.070(15) 0.22(4) 0.048(8) -0.012(13) 0.002(8) -0.08(2)
F32 0.061(8) 0.091(17) 0.14(3) 0.087(18) 0.000(13) -0.023(10)
F33 0.082(16) 0.086(11) 0.12(2) -0.015(12) 0.065(17) -0.016(10)
F37 0.19(3) 0.088(16) 0.19(2) -0.065(17) -0.04(2) 0.075(17)
F38 0.041(9) 0.072(15) 0.46(7) 0.10(2) 0.09(2) 0.018(9)
F39 0.122(19) 0.19(3) 0.112(17) 0.110(18) 0.046(15) 0.08(2)
F40 0.081(13) 0.19(4) 0.048(8) -0.009(14) 0.027(8) -0.06(2)
F41 0.033(6) 0.095(17) 0.16(4) 0.081(19) 0.008(11) -0.001(8)
F42 0.076(15) 0.067(11) 0.19(4) -0.052(15) 0.073(19) -0.040(10)
N1 0.026(3) 0.088(6) 0.066(5) 0.003(4) 0.007(3) 0.000(4)
N2 0.024(3) 0.086(6) 0.070(5) 0.015(4) 0.010(3) 0.005(4)
N3 0.038(4) 0.102(7) 0.095(6) 0.005(5) 0.019(4) 0.027(5)
N4 0.037(4) 0.079(6) 0.067(5) 0.016(4) -0.004(4) -0.022(4)
N5 0.044(4) 0.037(4) 0.048(4) -0.005(3) 0.012(3) -0.010(3)
N6 0.035(4) 0.058(4) 0.062(4) 0.002(3) 0.009(3) -0.010(3)
N7 0.110(7) 0.043(4) 0.065(5) 0.005(4) 0.033(5) 0.017(4)
N8 0.046(4) 0.044(4) 0.120(7) 0.015(4) 0.028(4) 0.003(3)
N9 0.049(5) 0.078(6) 0.104(7) -0.008(5) 0.025(4) 0.019(4)
N10 0.023(3) 0.047(4) 0.047(4) -0.006(3) 0.008(2) 0.001(3)
N11 0.076(6) 0.043(5) 0.211(13) 0.010(6) 0.012(7) 0.005(5)
N12 0.076(6) 0.061(5) 0.136(9) -0.001(5) 0.036(6) -0.027(5)
O1 0.033(3) 0.116(6) 0.122(6) -0.015(5) 0.019(4) 0.022(4)
O2 0.030(3) 0.113(6) 0.158(8) 0.010(6) -0.005(4) -0.023(4)
O3 0.032(3) 0.080(5) 0.238(11) 0.042(6) 0.050(5) 0.022(4)
O4 0.031(3) 0.148(8) 0.102(6) -0.047(5) 0.002(3) -0.022(4)
O5 0.048(4) 0.121(7) 0.109(6) -0.027(5) 0.015(4) 0.035(4)
O6 0.032(4) 0.110(7) 0.258(13) 0.017(8) 0.035(6) 0.007(4)
O7 0.031(3) 0.123(7) 0.125(7) -0.001(5) 0.014(4) -0.011(4)
O8 0.053(4) 0.081(5) 0.101(5) 0.009(4) -0.006(4) -0.039(4)
O9 0.023(2) 0.030(2) 0.059(3) -0.012(2) 0.015(2) -0.0026(19)
O10 0.024(2) 0.029(2) 0.059(3) 0.000(2) 0.001(2) -0.0010(19)
O11 0.031(3) 0.047(3) 0.048(3) 0.017(2) -0.003(2) -0.003(2)
O12 0.035(3) 0.044(3) 0.050(3) 0.010(2) 0.012(2) 0.000(2)
O13 0.026(2) 0.051(3) 0.040(3) -0.009(2) 0.006(2) 0.008(2)
O14 0.030(3) 0.049(3) 0.049(3) -0.007(2) -0.004(2) 0.009(2)
O15 0.039(3) 0.035(3) 0.044(3) 0.006(2) 0.010(2) 0.010(2)
O16 0.055(3) 0.052(3) 0.041(3) 0.003(2) 0.014(3) 0.019(3)
O17 0.029(2) 0.036(3) 0.049(3) -0.007(2) 0.008(2) 0.000(2)
O18 0.033(3) 0.032(3) 0.052(3) -0.004(2) -0.008(2) 0.001(2)
O19 0.034(3) 0.043(3) 0.051(3) 0.000(2) 0.001(2) -0.005(2)
O20 0.032(2) 0.035(3) 0.045(3) -0.007(2) 0.005(2) -0.003(2)
O21 0.020(2) 0.062(3) 0.048(3) -0.012(3) -0.006(2) 0.003(2)
O22 0.024(2) 0.086(4) 0.040(3) 0.002(3) 0.004(2) -0.005(3)
O23 0.058(3) 0.051(3) 0.058(3) -0.011(3) 0.029(3) -0.018(3)
O24 0.026(2) 0.068(4) 0.039(3) -0.005(3) 0.004(2) -0.009(2)
O25 0.083(5) 0.037(3) 0.114(5) 0.002(3) 0.064(4) 0.011(3)
O26 0.086(5) 0.090(5) 0.068(5) 0.014(4) -0.021(4) 0.020(4)
O27 0.078(5) 0.081(5) 0.096(6) 0.015(4) 0.007(4) 0.024(4)
O28 0.115(7) 0.111(7) 0.123(7) -0.022(6) 0.035(6) -0.012(6)
O29 0.039(3) 0.055(3) 0.059(3) 0.021(3) -0.003(3) -0.011(3)
O30 0.052(3) 0.057(4) 0.082(4) 0.032(3) 0.035(3) 0.016(3)
O1W 0.046(3) 0.053(3) 0.059(3) 0.003(3) 0.009(3) 0.011(3)
O31 0.086(9) 0.049(7) 0.213(18) -0.001(9) 0.082(11) -0.003(7)
O32 0.044(6) 0.035(7) 0.105(13) 0.017(7) 0.030(7) 0.003(6)
C87 0.043(10) 0.039(13) 0.075(14) -0.010(11) 0.013(9) -0.014(11)
C88 0.060(14) 0.077(13) 0.060(11) 0.011(10) -0.019(11) -0.047(11)
F34 0.052(7) 0.201(17) 0.121(12) 0.031(11) 0.016(7) -0.020(8)
F35 0.112(10) 0.073(8) 0.094(8) -0.010(7) 0.052(7) -0.046(8)
F36 0.116(9) 0.076(8) 0.135(10) -0.040(7) 0.089(8) -0.027(7)
O33 0.032(7) 0.027(7) 0.052(8) 0.008(6) 0.004(6) 0.001(5)
O34 0.066(9) 0.042(8) 0.047(8) 0.004(7) 0.021(7) -0.002(6)
C89 0.027(11) 0.03(2) 0.050(15) -0.012(17) 0.016(10) -0.004(14)
C90 0.06(3) 0.26(8) 0.22(7) 0.10(6) -0.01(4) -0.07(4)
F43 0.27(4) 0.052(12) 0.33(4) 0.056(18) 0.16(4) 0.003(16)
F44 0.17(2) 0.10(2) 0.17(3) 0.003(19) 0.12(2) -0.049(19)
F45 0.19(3) 0.20(3) 0.16(2) -0.04(2) 0.05(2) -0.16(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 N5 2.254(6) . ?
Ag1 C9 2.357(6) . ?
Ag1 O15 2.410(4) . ?
Ag1 C1 2.495(7) . ?
Ag1 Ag2 2.8528(7) . ?
Ag1 Ag3 2.8958(7) . ?
Ag1 Ag6 2.9867(8) . ?
Ag1 Ag16 3.1607(12) . ?
Ag2 C9 2.129(6) . ?
Ag2 O21 2.209(4) . ?
Ag2 O9 2.456(4) . ?
Ag2 Ag17 2.819(5) . ?
Ag2 Ag16 3.0415(13) . ?
Ag2 Ag6 3.1085(7) . ?
Ag2 Ag9 3.1145(7) . ?
Ag3 C1 2.098(6) . ?
Ag3 O22 2.152(5) . ?
Ag3 O11 2.554(5) . ?
Ag3 Ag12 2.9708(7) . ?
Ag3 Ag16 3.0512(11) . ?
Ag3 Ag10 3.2275(9) . ?
Ag4 C17 2.111(6) . ?
Ag4 O13 2.230(4) . ?
Ag4 O18 2.402(5) . ?
Ag4 Ag7 2.8797(8) . ?
Ag4 Ag9 2.9722(8) . ?
Ag4 Ag6 3.0282(7) . ?
Ag4 Ag15 3.0662(10) . ?
Ag5 C25 2.122(6) . ?
Ag5 O24 2.226(5) . ?
Ag5 O30 2.430(5) 4_576 ?
Ag5 Ag15 2.8181(9) . ?
Ag5 Ag10 2.9221(8) 4_576 ?
Ag5 Ag12 3.0086(8) 4_576 ?
Ag5 Ag7 3.2077(8) . ?
Ag6 O17 2.300(4) . ?
Ag6 O16 2.317(5) . ?
Ag6 C17 2.450(6) . ?
Ag6 C9 2.517(7) . ?
Ag7 O19 2.384(5) . ?
Ag7 O14 2.474(5) . ?
Ag7 N9 2.589(9) . ?
Ag7 C17 2.658(6) . ?
Ag7 C25 2.679(6) . ?
Ag7 Ag9 3.2646(9) . ?
Ag8 N10 2.163(5) 2_545 ?
Ag8 O9 2.294(4) . ?
Ag8 O18 2.449(5) . ?
Ag9 O10 2.304(4) . ?
Ag9 O20 2.339(4) . ?
Ag9 C17 2.383(6) . ?
Ag9 C9 2.551(6) . ?
Ag10 O29 2.350(5) . ?
Ag10 O1W 2.353(5) . ?
Ag10 C25 2.492(6) 4_575 ?
Ag10 C1 2.592(6) . ?
Ag10 Ag5 2.9222(8) 4_575 ?
Ag10 Ag12 3.2044(8) . ?
Ag11 N6 2.169(6) 3_565 ?
Ag11 O11 2.324(5) . ?
Ag11 O30 2.424(5) . ?
Ag12 O33 2.218(12) . ?
Ag12 O32 2.352(14) . ?
Ag12 O12 2.365(5) . ?
Ag12 C25 2.428(6) 4_575 ?
Ag12 C1 2.453(6) . ?
Ag12 Ag15 3.0038(8) 4_575 ?
Ag12 Ag5 3.0086(8) 4_575 ?
Ag12 Ag14 3.1753(9) . ?
Ag13 N8 2.207(8) 1_565 ?
Ag13 O28 2.452(9) . ?
Ag13 O10 2.498(4) . ?
Ag13 O20 2.502(5) . ?
Ag13 O5 2.525(6) 2_655 ?
Ag14 N11 2.217(9) . ?
Ag14 O31 2.225(14) . ?
Ag14 O33 2.399(15) . ?
Ag14 O25 2.462(6) . ?
Ag14 O12 2.565(5) . ?
Ag14 Ag16 3.3478(14) . ?
Ag15 N7 2.215(8) . ?
Ag15 C25 2.353(6) . ?
Ag15 C17 2.528(6) . ?
Ag15 Ag12 3.0038(8) 4_576 ?
Ag16 Ag17 0.943(15) . ?
Ag16 O27 2.327(8) . ?
Ag16 C9 2.477(6) . ?
Ag16 C1 2.549(6) . ?
Ag16 C10 2.666(6) . ?
Ag17 O26 2.151(10) . ?
Ag17 O28 2.211(15) . ?
Ag17 C9 2.312(8) . ?
Ag17 O27 2.396(10) . ?
Ag17 C10 2.470(8) . ?
Ag17 C83 2.483(12) . ?
C1 C2 1.221(9) . ?
C2 C3 1.434(7) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.448(7) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.231(9) . ?
C10 C11 1.435(7) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 N2 1.451(7) . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.212(9) . ?
C18 C19 1.437(7) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 N3 1.439(8) . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.226(9) . ?
C25 Ag12 2.428(6) 4_576 ?
C25 Ag10 2.492(6) 4_576 ?
C26 C27 1.430(7) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 N4 1.444(7) . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N5 1.159(10) . ?
C33 C34 1.455(9) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 C39 1.3900 . ?
C38 C40 1.427(8) . ?
C39 H39 0.9300 . ?
C40 N6 1.139(9) . ?
C41 N7 1.124(12) . ?
C41 C42 1.433(11) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 C48 1.426(9) . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 N8 1.139(10) . ?
C49 N9 1.133(12) . ?
C49 C50 1.432(11) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 C53 1.3900 . ?
C52 C56 1.429(7) . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 N10 1.142(8) . ?
C57 N11 1.121(11) . ?
C57 C58 1.419(9) . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C60 C64 1.412(9) . ?
C61 C62 1.3900 . ?
C61 H61 0.9300 . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 N12 1.138(11) . ?
C65 O9 1.238(7) . ?
C65 O10 1.243(7) . ?
C65 C66 1.531(9) . ?
C66 F1 1.315(8) . ?
C66 F2 1.321(9) . ?
C66 F3 1.327(9) . ?
C67 O11 1.240(8) . ?
C67 O12 1.241(8) . ?
C67 C68 1.542(9) . ?
C68 F5 1.318(9) . ?
C68 F6 1.326(9) . ?
C68 F4 1.331(9) . ?
C69 O14 1.236(8) . ?
C69 O13 1.252(8) . ?
C69 C70 1.543(9) . ?
C70 F9 1.310(9) . ?
C70 F7 1.316(8) . ?
C70 F8 1.334(9) . ?
C71 O16 1.225(8) . ?
C71 O15 1.237(8) . ?
C71 C72 1.555(10) . ?
C72 F12 1.292(10) . ?
C72 F10 1.312(10) . ?
C72 F11 1.345(11) . ?
C73 O17 1.237(8) . ?
C73 O18 1.245(8) . ?
C73 C74 1.546(9) . ?
C74 F14 1.315(8) . ?
C74 F13 1.319(9) . ?
C74 F15 1.332(9) . ?
C75 O19 1.224(9) . ?
C75 O20 1.250(8) . ?
C75 C76 1.521(11) . ?
C76 F18 1.216(12) . ?
C76 F16 1.260(13) . ?
C76 F17 1.323(14) . ?
C77 O21 1.220(8) . ?
C77 O22 1.241(9) . ?
C77 C78 1.544(9) . ?
C78 F21 1.244(10) . ?
C78 F20 1.297(9) . ?
C78 F19 1.364(11) . ?
C79 O23 1.229(9) . ?
C79 O24 1.246(8) . ?
C79 C80 1.537(10) . ?
C80 F22 1.302(10) . ?
C80 F24 1.313(10) . ?
C80 F23 1.325(11) . ?
C81 O26 1.180(10) . ?
C81 O25 1.223(9) . ?
C81 C82 1.528(10) . ?
C82 F38 1.202(17) . ?
C82 F26 1.224(18) . ?
C82 F27 1.278(16) . ?
C82 F39 1.31(2) . ?
C82 F25 1.346(15) . ?
C82 F37 1.36(2) . ?
C83 O27 1.208(11) . ?
C83 O28 1.258(12) . ?
C83 C84 1.686(15) . ?
C84 F29 1.247(18) . ?
C84 F30 1.354(16) . ?
C84 F28 1.373(17) . ?
C85 O30 1.229(9) . ?
C85 O29 1.230(9) . ?
C85 C86 1.541(10) . ?
C86 F31 1.259(15) . ?
C86 F32 1.263(15) . ?
C86 F41 1.283(15) . ?
C86 F40 1.308(16) . ?
C86 F42 1.314(15) . ?
C86 F33 1.322(15) . ?
N1 O2 1.203(10) . ?
N1 O1 1.213(10) . ?
N2 O3 1.204(10) . ?
N2 O4 1.224(10) . ?
N3 O6 1.210(12) . ?
N3 O5 1.228(11) . ?
N4 O7 1.207(11) . ?
N4 O8 1.241(10) . ?
N6 Ag11 2.169(6) 3_565 ?
N8 Ag13 2.207(8) 1_545 ?
N10 Ag8 2.163(5) 2 ?
O5 Ag13 2.525(6) 2_645 ?
O30 Ag5 2.429(5) 4_575 ?
O1W H1W 0.8998 . ?
O1W H2W 0.8993 . ?
O31 C87 1.241(16) . ?
O32 C87 1.224(14) . ?
C87 C88 1.501(10) . ?
C88 F35 1.30(3) . ?
C88 F34 1.30(2) . ?
C88 F36 1.39(3) . ?
O33 C89 1.22(2) . ?
O34 C89 1.222(18) . ?
C89 C90 1.502(10) . ?
C90 F44 1.23(8) . ?
C90 F43 1.26(6) . ?
C90 F45 1.55(7) . ?
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
N5 Ag1 C9 143.0(2) . . ?
N5 Ag1 O15 81.7(2) . . ?
C9 Ag1 O15 100.21(19) . . ?
N5 Ag1 C1 115.9(2) . . ?
C9 Ag1 C1 100.3(2) . . ?
O15 Ag1 C1 99.91(18) . . ?
N5 Ag1 Ag2 111.92(16) . . ?
C9 Ag1 Ag2 47.05(15) . . ?
O15 Ag1 Ag2 141.58(12) . . ?
C1 Ag1 Ag2 104.96(14) . . ?
N5 Ag1 Ag3 96.03(16) . . ?
C9 Ag1 Ag3 104.84(15) . . ?
O15 Ag1 Ag3 139.69(12) . . ?
C1 Ag1 Ag3 45.04(14) . . ?
Ag2 Ag1 Ag3 76.603(19) . . ?
N5 Ag1 Ag6 89.85(16) . . ?
C9 Ag1 Ag6 54.67(16) . . ?
O15 Ag1 Ag6 80.67(11) . . ?
C1 Ag1 Ag6 154.12(15) . . ?
Ag2 Ag1 Ag6 64.277(18) . . ?
Ag3 Ag1 Ag6 139.64(2) . . ?
N5 Ag1 Ag16 155.80(17) . . ?
C9 Ag1 Ag16 50.84(16) . . ?
O15 Ag1 Ag16 119.08(12) . . ?
C1 Ag1 Ag16 51.96(14) . . ?
Ag2 Ag1 Ag16 60.51(2) . . ?
Ag3 Ag1 Ag16 60.31(2) . . ?
Ag6 Ag1 Ag16 104.93(3) . . ?
C9 Ag2 O21 160.0(2) . . ?
C9 Ag2 O9 122.24(20) . . ?
O21 Ag2 O9 77.63(17) . . ?
C9 Ag2 Ag17 53.5(2) . . ?
O21 Ag2 Ag17 122.6(2) . . ?
O9 Ag2 Ag17 105.9(3) . . ?
C9 Ag2 Ag1 54.15(17) . . ?
O21 Ag2 Ag1 106.77(13) . . ?
O9 Ag2 Ag1 169.70(12) . . ?
Ag17 Ag2 Ag1 79.9(3) . . ?
C9 Ag2 Ag16 53.82(17) . . ?
O21 Ag2 Ag16 115.59(14) . . ?
O9 Ag2 Ag16 122.29(11) . . ?
Ag17 Ag2 Ag16 18.0(3) . . ?
Ag1 Ag2 Ag16 64.76(2) . . ?
C9 Ag2 Ag6 53.56(17) . . ?
O21 Ag2 Ag6 125.86(15) . . ?
O9 Ag2 Ag6 109.84(12) . . ?
Ag17 Ag2 Ag6 107.08(11) . . ?
Ag1 Ag2 Ag6 59.952(17) . . ?
Ag16 Ag2 Ag6 104.89(3) . . ?
C9 Ag2 Ag9 54.36(16) . . ?
O21 Ag2 Ag9 145.65(13) . . ?
O9 Ag2 Ag9 68.18(11) . . ?
Ag17 Ag2 Ag9 72.0(3) . . ?
Ag1 Ag2 Ag9 106.45(2) . . ?
Ag16 Ag2 Ag9 86.55(2) . . ?
Ag6 Ag2 Ag9 66.229(17) . . ?
C1 Ag3 O22 163.4(2) . . ?
C1 Ag3 O11 120.8(2) . . ?
O22 Ag3 O11 75.74(18) . . ?
C1 Ag3 Ag1 57.32(18) . . ?
O22 Ag3 Ag1 106.05(14) . . ?
O11 Ag3 Ag1 175.28(12) . . ?
C1 Ag3 Ag12 54.66(18) . . ?
O22 Ag3 Ag12 141.78(14) . . ?
O11 Ag3 Ag12 66.10(11) . . ?
Ag1 Ag3 Ag12 111.83(2) . . ?
C1 Ag3 Ag16 55.70(17) . . ?
O22 Ag3 Ag16 120.42(15) . . ?
O11 Ag3 Ag16 118.94(11) . . ?
Ag1 Ag3 Ag16 64.15(3) . . ?
Ag12 Ag3 Ag16 81.84(3) . . ?
C1 Ag3 Ag10 53.27(17) . . ?
O22 Ag3 Ag10 125.82(16) . . ?
O11 Ag3 Ag10 100.10(12) . . ?
Ag1 Ag3 Ag10 75.281(18) . . ?
Ag12 Ag3 Ag10 62.097(17) . . ?
Ag16 Ag3 Ag10 108.82(2) . . ?
C17 Ag4 O13 147.2(2) . . ?
C17 Ag4 O18 125.6(2) . . ?
O13 Ag4 O18 85.22(17) . . ?
C17 Ag4 Ag7 62.11(17) . . ?
O13 Ag4 Ag7 85.58(12) . . ?
O18 Ag4 Ag7 167.46(11) . . ?
C17 Ag4 Ag9 52.65(17) . . ?
O13 Ag4 Ag9 111.71(13) . . ?
O18 Ag4 Ag9 108.01(13) . . ?
Ag7 Ag4 Ag9 67.796(19) . . ?
C17 Ag4 Ag6 53.38(17) . . ?
O13 Ag4 Ag6 156.02(12) . . ?
O18 Ag4 Ag6 72.36(12) . . ?
Ag7 Ag4 Ag6 115.12(2) . . ?
Ag9 Ag4 Ag6 69.018(18) . . ?
C17 Ag4 Ag15 54.77(17) . . ?
O13 Ag4 Ag15 121.79(13) . . ?
O18 Ag4 Ag15 122.32(11) . . ?
Ag7 Ag4 Ag15 69.97(2) . . ?
Ag9 Ag4 Ag15 106.34(2) . . ?
Ag6 Ag4 Ag15 78.75(2) . . ?
C25 Ag5 O24 153.6(2) . . ?
C25 Ag5 O30 127.2(2) . 4_576 ?
O24 Ag5 O30 78.24(19) . 4_576 ?
C25 Ag5 Ag15 54.73(17) . . ?
O24 Ag5 Ag15 99.01(13) . . ?
O30 Ag5 Ag15 160.26(15) 4_576 . ?
C25 Ag5 Ag10 56.57(17) . 4_576 ?
O24 Ag5 Ag10 148.97(13) . 4_576 ?
O30 Ag5 Ag10 70.83(14) 4_576 4_576 ?
Ag15 Ag5 Ag10 109.20(2) . 4_576 ?
C25 Ag5 Ag12 53.14(17) . 4_576 ?
O24 Ag5 Ag12 120.75(15) . 4_576 ?
O30 Ag5 Ag12 102.33(16) 4_576 4_576 ?
Ag15 Ag5 Ag12 61.96(2) . 4_576 ?
Ag10 Ag5 Ag12 65.387(19) 4_576 4_576 ?
C25 Ag5 Ag7 55.98(17) . . ?
O24 Ag5 Ag7 115.84(13) . . ?
O30 Ag5 Ag7 130.34(14) 4_576 . ?
Ag15 Ag5 Ag7 68.64(2) . . ?
Ag10 Ag5 Ag7 87.07(2) 4_576 . ?
Ag12 Ag5 Ag7 107.86(2) 4_576 . ?
O17 Ag6 O16 98.11(18) . . ?
O17 Ag6 C17 119.49(19) . . ?
O16 Ag6 C17 120.37(19) . . ?
O17 Ag6 C9 122.45(19) . . ?
O16 Ag6 C9 107.03(19) . . ?
C17 Ag6 C9 90.6(2) . . ?
O17 Ag6 Ag1 87.38(12) . . ?
O16 Ag6 Ag1 79.28(12) . . ?
C17 Ag6 Ag1 140.42(15) . . ?
C9 Ag6 Ag1 49.83(14) . . ?
O17 Ag6 Ag4 80.36(11) . . ?
O16 Ag6 Ag4 152.51(13) . . ?
C17 Ag6 Ag4 43.77(14) . . ?
C9 Ag6 Ag4 96.50(14) . . ?
Ag1 Ag6 Ag4 127.75(2) . . ?
O17 Ag6 Ag2 83.33(12) . . ?
O16 Ag6 Ag2 134.99(13) . . ?
C17 Ag6 Ag2 96.34(15) . . ?
C9 Ag6 Ag2 42.88(14) . . ?
Ag1 Ag6 Ag2 55.771(16) . . ?
Ag4 Ag6 Ag2 72.366(19) . . ?
O19 Ag7 O14 147.30(17) . . ?
O19 Ag7 N9 75.8(2) . . ?
O14 Ag7 N9 73.4(2) . . ?
O19 Ag7 C17 88.38(18) . . ?
O14 Ag7 C17 119.39(17) . . ?
N9 Ag7 C17 127.4(2) . . ?
O19 Ag7 C25 107.71(18) . . ?
O14 Ag7 C25 92.00(18) . . ?
N9 Ag7 C25 146.1(2) . . ?
C17 Ag7 C25 86.41(19) . . ?
O19 Ag7 Ag4 124.65(13) . . ?
O14 Ag7 Ag4 76.01(11) . . ?
N9 Ag7 Ag4 107.5(2) . . ?
C17 Ag7 Ag4 44.60(13) . . ?
C25 Ag7 Ag4 97.96(13) . . ?
O19 Ag7 Ag5 148.08(12) . . ?
O14 Ag7 Ag5 53.42(12) . . ?
N9 Ag7 Ag5 124.74(18) . . ?
C17 Ag7 Ag5 94.36(14) . . ?
C25 Ag7 Ag5 41.03(13) . . ?
Ag4 Ag7 Ag5 75.91(2) . . ?
O19 Ag7 Ag9 69.04(12) . . ?
O14 Ag7 Ag9 116.65(12) . . ?
N9 Ag7 Ag9 81.8(2) . . ?
C17 Ag7 Ag9 46.05(14) . . ?
C25 Ag7 Ag9 131.59(14) . . ?
Ag4 Ag7 Ag9 57.450(18) . . ?
Ag5 Ag7 Ag9 132.35(2) . . ?
N10 Ag8 O9 162.2(2) 2_545 . ?
N10 Ag8 O18 120.2(2) 2_545 . ?
O9 Ag8 O18 77.67(16) . . ?
O10 Ag9 O20 80.59(16) . . ?
O10 Ag9 C17 137.09(19) . . ?
O20 Ag9 C17 115.57(19) . . ?
O10 Ag9 C9 111.97(19) . . ?
O20 Ag9 C9 125.16(19) . . ?
C17 Ag9 C9 91.3(2) . . ?
O10 Ag9 Ag4 95.16(12) . . ?
O20 Ag9 Ag4 136.08(12) . . ?
C17 Ag9 Ag4 44.78(14) . . ?
C9 Ag9 Ag4 97.16(15) . . ?
O10 Ag9 Ag2 79.45(12) . . ?
O20 Ag9 Ag2 146.10(12) . . ?
C17 Ag9 Ag2 97.62(15) . . ?
C9 Ag9 Ag2 42.70(14) . . ?
Ag4 Ag9 Ag2 73.026(18) . . ?
O10 Ag9 Ag7 94.04(13) . . ?
O20 Ag9 Ag7 81.78(12) . . ?
C17 Ag9 Ag7 53.41(15) . . ?
C9 Ag9 Ag7 144.16(15) . . ?
Ag4 Ag9 Ag7 54.755(18) . . ?
Ag2 Ag9 Ag7 126.67(2) . . ?
O29 Ag10 O1W 87.52(18) . . ?
O29 Ag10 C25 123.58(19) . 4_575 ?
O1W Ag10 C25 133.97(19) . 4_575 ?
O29 Ag10 C1 120.6(2) . . ?
O1W Ag10 C1 96.5(2) . . ?
C25 Ag10 C1 94.6(2) 4_575 . ?
O29 Ag10 Ag5 83.06(12) . 4_575 ?
O1W Ag10 Ag5 162.29(14) . 4_575 ?
C25 Ag10 Ag5 45.28(14) 4_575 4_575 ?
C1 Ag10 Ag5 101.20(14) . 4_575 ?
O29 Ag10 Ag12 128.80(14) . . ?
O1W Ag10 Ag12 137.35(14) . . ?
C25 Ag10 Ag12 48.49(15) 4_575 . ?
C1 Ag10 Ag12 48.67(14) . . ?
Ag5 Ag10 Ag12 58.607(18) 4_575 . ?
O29 Ag10 Ag3 86.00(15) . . ?
O1W Ag10 Ag3 117.71(14) . . ?
C25 Ag10 Ag3 99.15(15) 4_575 . ?
C1 Ag10 Ag3 40.43(14) . . ?
Ag5 Ag10 Ag3 76.65(2) 4_575 . ?
Ag12 Ag10 Ag3 55.015(17) . . ?
N6 Ag11 O11 162.9(2) 3_565 . ?
N6 Ag11 O30 118.7(2) 3_565 . ?
O11 Ag11 O30 78.38(19) . . ?
O33 Ag12 O32 25.0(4) . . ?
O33 Ag12 O12 85.1(3) . . ?
O32 Ag12 O12 94.6(3) . . ?
O33 Ag12 C25 119.0(4) . 4_575 ?
O32 Ag12 C25 94.6(4) . 4_575 ?
O12 Ag12 C25 122.32(19) . 4_575 ?
O33 Ag12 C1 103.3(4) . . ?
O32 Ag12 C1 115.2(4) . . ?
O12 Ag12 C1 126.20(19) . . ?
C25 Ag12 C1 99.9(2) 4_575 . ?
O33 Ag12 Ag3 127.6(4) . . ?
O32 Ag12 Ag3 150.9(4) . . ?
O12 Ag12 Ag3 88.65(12) . . ?
C25 Ag12 Ag3 108.03(15) 4_575 . ?
C1 Ag12 Ag3 44.23(15) . . ?
O33 Ag12 Ag15 96.1(4) . 4_575 ?
O32 Ag12 Ag15 75.6(4) . 4_575 ?
O12 Ag12 Ag15 77.98(12) . 4_575 ?
C25 Ag12 Ag15 49.98(15) 4_575 4_575 ?
C1 Ag12 Ag15 149.75(15) . 4_575 ?
Ag3 Ag12 Ag15 133.08(3) . 4_575 ?
O33 Ag12 Ag5 152.0(4) . 4_575 ?
O32 Ag12 Ag5 129.4(4) . 4_575 ?
O12 Ag12 Ag5 89.11(12) . 4_575 ?
C25 Ag12 Ag5 44.36(14) 4_575 4_575 ?
C1 Ag12 Ag5 102.25(15) . 4_575 ?
Ag3 Ag12 Ag5 79.43(2) . 4_575 ?
Ag15 Ag12 Ag5 55.90(2) 4_575 4_575 ?
O33 Ag12 Ag14 49.0(4) . . ?
O32 Ag12 Ag14 72.1(4) . . ?
O12 Ag12 Ag14 52.72(13) . . ?
C25 Ag12 Ag14 164.26(15) 4_575 . ?
C1 Ag12 Ag14 93.53(15) . . ?
Ag3 Ag12 Ag14 87.32(2) . . ?
Ag15 Ag12 Ag14 116.68(3) 4_575 . ?
Ag5 Ag12 Ag14 140.01(3) 4_575 . ?
O33 Ag12 Ag10 137.7(3) . . ?
O32 Ag12 Ag10 126.3(3) . . ?
O12 Ag12 Ag10 136.94(12) . . ?
C25 Ag12 Ag10 50.24(15) 4_575 . ?
C1 Ag12 Ag10 52.52(15) . . ?
Ag3 Ag12 Ag10 62.888(19) . . ?
Ag15 Ag12 Ag10 97.78(2) 4_575 . ?
Ag5 Ag12 Ag10 56.005(17) 4_575 . ?
Ag14 Ag12 Ag10 144.94(3) . . ?
N8 Ag13 O28 141.5(3) 1_565 . ?
N8 Ag13 O10 102.1(2) 1_565 . ?
O28 Ag13 O10 93.3(2) . . ?
N8 Ag13 O20 124.5(3) 1_565 . ?
O28 Ag13 O20 93.5(3) . . ?
O10 Ag13 O20 73.81(15) . . ?
N8 Ag13 O5 100.6(3) 1_565 2_655 ?
O28 Ag13 O5 77.0(3) . 2_655 ?
O10 Ag13 O5 153.5(2) . 2_655 ?
O20 Ag13 O5 82.1(2) . 2_655 ?
N11 Ag14 O31 101.4(4) . . ?
N11 Ag14 O33 144.8(4) . . ?
O31 Ag14 O33 45.3(4) . . ?
N11 Ag14 O25 92.1(3) . . ?
O31 Ag14 O25 160.3(4) . . ?
O33 Ag14 O25 123.0(3) . . ?
N11 Ag14 O12 116.0(3) . . ?
O31 Ag14 O12 83.8(4) . . ?
O33 Ag14 O12 77.2(3) . . ?
O25 Ag14 O12 77.4(2) . . ?
N11 Ag14 Ag12 163.0(3) . . ?
O31 Ag14 Ag12 80.8(3) . . ?
O33 Ag14 Ag12 44.2(3) . . ?
O25 Ag14 Ag12 82.13(14) . . ?
O12 Ag14 Ag12 47.19(11) . . ?
N11 Ag14 Ag16 114.1(4) . . ?
O31 Ag14 Ag16 132.0(4) . . ?
O33 Ag14 Ag16 90.4(3) . . ?
O25 Ag14 Ag16 50.66(17) . . ?
O12 Ag14 Ag16 106.46(11) . . ?
Ag12 Ag14 Ag16 74.37(2) . . ?
N7 Ag15 C25 159.1(3) . . ?
N7 Ag15 C17 97.5(2) . . ?
C25 Ag15 C17 96.8(2) . . ?
N7 Ag15 Ag5 139.6(2) . . ?
C25 Ag15 Ag5 47.40(15) . . ?
C17 Ag15 Ag5 107.63(14) . . ?
N7 Ag15 Ag12 109.9(2) . 4_576 ?
C25 Ag15 Ag12 52.19(16) . 4_576 ?
C17 Ag15 Ag12 147.02(14) . 4_576 ?
Ag5 Ag15 Ag12 62.136(19) . 4_576 ?
N7 Ag15 Ag4 100.2(2) . . ?
C25 Ag15 Ag4 100.64(15) . . ?
C17 Ag15 Ag4 43.01(14) . . ?
Ag5 Ag15 Ag4 79.13(2) . . ?
Ag12 Ag15 Ag4 141.24(3) 4_576 . ?
Ag17 Ag16 O27 82.6(4) . . ?
Ag17 Ag16 C9 68.9(4) . . ?
O27 Ag16 C9 129.4(2) . . ?
Ag17 Ag16 C1 164.0(4) . . ?
O27 Ag16 C1 111.7(3) . . ?
C9 Ag16 C1 95.7(2) . . ?
Ag17 Ag16 C10 67.9(4) . . ?
O27 Ag16 C10 103.5(2) . . ?
C9 Ag16 C10 27.39(19) . . ?
C1 Ag16 C10 100.66(19) . . ?
Ag17 Ag16 Ag2 67.5(4) . . ?
O27 Ag16 Ag2 149.8(2) . . ?
C9 Ag16 Ag2 43.91(14) . . ?
C1 Ag16 Ag2 98.50(15) . . ?
C10 Ag16 Ag2 70.28(13) . . ?
Ag17 Ag16 Ag3 132.1(4) . . ?
O27 Ag16 Ag3 131.6(2) . . ?
C9 Ag16 Ag3 97.57(15) . . ?
C1 Ag16 Ag3 42.83(14) . . ?
C10 Ag16 Ag3 119.49(14) . . ?
Ag2 Ag16 Ag3 71.58(3) . . ?
Ag17 Ag16 Ag1 113.5(4) . . ?
O27 Ag16 Ag1 150.51(18) . . ?
C9 Ag16 Ag1 47.54(15) . . ?
C1 Ag16 Ag1 50.45(15) . . ?
C10 Ag16 Ag1 64.20(14) . . ?
Ag2 Ag16 Ag1 54.73(2) . . ?
Ag3 Ag16 Ag1 55.54(2) . . ?
Ag17 Ag16 Ag14 107.3(4) . . ?
O27 Ag16 Ag14 51.23(18) . . ?
C9 Ag16 Ag14 175.43(14) . . ?
C1 Ag16 Ag14 87.83(15) . . ?
C10 Ag16 Ag14 154.44(14) . . ?
Ag2 Ag16 Ag14 132.70(4) . . ?
Ag3 Ag16 Ag14 82.99(3) . . ?
Ag1 Ag16 Ag14 134.84(3) . . ?
Ag16 Ag17 O26 110.9(6) . . ?
Ag16 Ag17 O28 133.3(6) . . ?
O26 Ag17 O28 91.4(6) . . ?
Ag16 Ag17 C9 88.7(6) . . ?
O26 Ag17 C9 110.8(4) . . ?
O28 Ag17 C9 121.9(6) . . ?
Ag16 Ag17 O27 74.4(5) . . ?
O26 Ag17 O27 114.6(4) . . ?
O28 Ag17 O27 58.9(4) . . ?
C9 Ag17 O27 134.6(4) . . ?
Ag16 Ag17 C10 91.4(5) . . ?
O26 Ag17 C10 136.1(5) . . ?
O28 Ag17 C10 100.1(5) . . ?
C9 Ag17 C10 29.6(2) . . ?
O27 Ag17 C10 107.6(3) . . ?
Ag16 Ag17 C83 103.0(6) . . ?
O26 Ag17 C83 103.8(5) . . ?
O28 Ag17 C83 30.4(3) . . ?
C9 Ag17 C83 136.5(4) . . ?
O27 Ag17 C83 28.6(3) . . ?
C10 Ag17 C83 107.4(4) . . ?
Ag16 Ag17 Ag2 94.5(5) . . ?
O26 Ag17 Ag2 64.5(3) . . ?
O28 Ag17 Ag2 132.2(7) . . ?
C9 Ag17 Ag2 47.76(18) . . ?
O27 Ag17 Ag2 167.9(7) . . ?
C10 Ag17 Ag2 76.9(2) . . ?
C83 Ag17 Ag2 161.8(7) . . ?
C2 C1 Ag3 171.2(6) . . ?
C2 C1 Ag12 94.0(5) . . ?
Ag3 C1 Ag12 81.1(2) . . ?
C2 C1 Ag1 107.7(5) . . ?
Ag3 C1 Ag1 77.6(2) . . ?
Ag12 C1 Ag1 158.2(3) . . ?
C2 C1 Ag16 92.8(4) . . ?
Ag3 C1 Ag16 81.5(2) . . ?
Ag12 C1 Ag16 104.1(2) . . ?
Ag1 C1 Ag16 77.59(18) . . ?
C2 C1 Ag10 99.9(5) . . ?
Ag3 C1 Ag10 86.3(2) . . ?
Ag12 C1 Ag10 78.81(18) . . ?
Ag1 C1 Ag10 94.9(2) . . ?
Ag16 C1 Ag10 166.8(3) . . ?
C1 C2 C3 176.8(7) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 119.1(4) . . ?
C8 C3 C2 120.9(4) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 120.5(5) . . ?
C5 C6 N1 119.5(5) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 Ag2 157.4(5) . . ?
C10 C9 Ag17 82.3(5) . . ?
Ag2 C9 Ag17 78.7(2) . . ?
C10 C9 Ag1 117.6(5) . . ?
Ag2 C9 Ag1 78.8(2) . . ?
Ag17 C9 Ag1 102.5(4) . . ?
C10 C9 Ag16 84.8(4) . . ?
Ag2 C9 Ag16 82.3(2) . . ?
Ag17 C9 Ag16 22.4(4) . . ?
Ag1 C9 Ag16 81.61(19) . . ?
C10 C9 Ag6 114.6(5) . . ?
Ag2 C9 Ag6 83.6(2) . . ?
Ag17 C9 Ag6 162.2(3) . . ?
Ag1 C9 Ag6 75.51(19) . . ?
Ag16 C9 Ag6 155.0(3) . . ?
C10 C9 Ag9 85.5(4) . . ?
Ag2 C9 Ag9 82.9(2) . . ?
Ag17 C9 Ag9 91.8(4) . . ?
Ag1 C9 Ag9 154.0(3) . . ?
Ag16 C9 Ag9 114.1(2) . . ?
Ag6 C9 Ag9 84.28(19) . . ?
C9 C10 C11 172.2(6) . . ?
C9 C10 Ag17 68.1(4) . . ?
C11 C10 Ag17 116.7(4) . . ?
C9 C10 Ag16 67.8(4) . . ?
C11 C10 Ag16 114.3(4) . . ?
Ag17 C10 Ag16 20.7(4) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 118.7(3) . . ?
C16 C11 C10 121.3(3) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 N2 120.0(5) . . ?
C15 C14 N2 120.0(5) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 Ag4 171.6(6) . . ?
C18 C17 Ag9 101.8(5) . . ?
Ag4 C17 Ag9 82.6(2) . . ?
C18 C17 Ag6 90.0(4) . . ?
Ag4 C17 Ag6 82.8(2) . . ?
Ag9 C17 Ag6 89.4(2) . . ?
C18 C17 Ag15 95.0(5) . . ?
Ag4 C17 Ag15 82.2(2) . . ?
Ag9 C17 Ag15 159.7(3) . . ?
Ag6 C17 Ag15 101.9(2) . . ?
C18 C17 Ag7 114.3(5) . . ?
Ag4 C17 Ag7 73.29(18) . . ?
Ag9 C17 Ag7 80.54(19) . . ?
Ag6 C17 Ag7 155.1(3) . . ?
Ag15 C17 Ag7 82.27(18) . . ?
C17 C18 C19 175.9(7) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 119.2(4) . . ?
C24 C19 C18 120.7(4) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 N3 119.3(6) . . ?
C23 C22 N3 120.7(6) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 Ag5 166.4(6) . . ?
C26 C25 Ag15 113.1(5) . . ?
Ag5 C25 Ag15 77.9(2) . . ?
C26 C25 Ag12 107.1(5) . 4_576 ?
Ag5 C25 Ag12 82.5(2) . 4_576 ?
Ag15 C25 Ag12 77.82(19) . 4_576 ?
C26 C25 Ag10 93.5(4) . 4_576 ?
Ag5 C25 Ag10 78.14(19) . 4_576 ?
Ag15 C25 Ag10 149.9(3) . 4_576 ?
Ag12 C25 Ag10 81.27(19) 4_576 4_576 ?
C26 C25 Ag7 89.8(4) . . ?
Ag5 C25 Ag7 83.0(2) . . ?
Ag15 C25 Ag7 85.1(2) . . ?
Ag12 C25 Ag7 159.6(3) 4_576 . ?
Ag10 C25 Ag7 109.6(2) 4_576 . ?
C25 C26 C27 177.4(7) . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C26 120.3(4) . . ?
C32 C27 C26 119.7(4) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 N4 119.2(5) . . ?
C29 C30 N4 120.8(5) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
N5 C33 C34 176.6(8) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 119.1(4) . . ?
C39 C34 C33 120.8(4) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C40 119.5(4) . . ?
C39 C38 C40 120.5(4) . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
N6 C40 C38 178.7(9) . . ?
N7 C41 C42 176.2(10) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C41 121.1(5) . . ?
C47 C42 C41 118.7(5) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 C48 121.0(4) . . ?
C45 C44 C48 119.0(4) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
N8 C48 C44 176.8(8) . . ?
N9 C49 C50 177.2(11) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C49 120.9(4) . . ?
C55 C50 C49 119.1(4) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C56 119.0(4) . . ?
C53 C52 C56 121.0(4) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
N10 C56 C52 179.6(8) . . ?
N11 C57 C58 175.4(12) . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C57 120.8(4) . . ?
C63 C58 C57 119.1(4) . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 C64 119.5(5) . . ?
C59 C60 C64 120.3(5) . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
N12 C64 C60 179.3(12) . . ?
O9 C65 O10 127.1(6) . . ?
O9 C65 C66 117.0(5) . . ?
O10 C65 C66 115.9(6) . . ?
F1 C66 F2 107.2(6) . . ?
F1 C66 F3 107.0(6) . . ?
F2 C66 F3 106.3(6) . . ?
F1 C66 C65 113.3(6) . . ?
F2 C66 C65 112.3(6) . . ?
F3 C66 C65 110.3(6) . . ?
O11 C67 O12 128.1(6) . . ?
O11 C67 C68 117.3(6) . . ?
O12 C67 C68 114.6(6) . . ?
F5 C68 F6 107.9(7) . . ?
F5 C68 F4 106.9(6) . . ?
F6 C68 F4 106.5(6) . . ?
F5 C68 C67 113.8(6) . . ?
F6 C68 C67 109.9(6) . . ?
F4 C68 C67 111.4(6) . . ?
O14 C69 O13 130.1(6) . . ?
O14 C69 C70 115.0(6) . . ?
O13 C69 C70 114.9(6) . . ?
F9 C70 F7 107.0(6) . . ?
F9 C70 F8 107.6(7) . . ?
F7 C70 F8 106.0(6) . . ?
F9 C70 C69 111.1(6) . . ?
F7 C70 C69 114.1(6) . . ?
F8 C70 C69 110.6(6) . . ?
O16 C71 O15 130.6(6) . . ?
O16 C71 C72 114.3(6) . . ?
O15 C71 C72 115.0(6) . . ?
F12 C72 F10 109.6(8) . . ?
F12 C72 F11 104.9(9) . . ?
F10 C72 F11 105.8(7) . . ?
F12 C72 C71 114.0(7) . . ?
F10 C72 C71 111.9(7) . . ?
F11 C72 C71 110.1(7) . . ?
O17 C73 O18 129.1(6) . . ?
O17 C73 C74 114.5(6) . . ?
O18 C73 C74 116.3(6) . . ?
F14 C74 F13 107.1(6) . . ?
F14 C74 F15 107.3(6) . . ?
F13 C74 F15 105.7(6) . . ?
F14 C74 C73 112.3(6) . . ?
F13 C74 C73 114.2(6) . . ?
F15 C74 C73 109.9(6) . . ?
O19 C75 O20 130.3(6) . . ?
O19 C75 C76 115.0(7) . . ?
O20 C75 C76 114.6(7) . . ?
F18 C76 F16 108.1(12) . . ?
F18 C76 F17 105.8(13) . . ?
F16 C76 F17 100.9(10) . . ?
F18 C76 C75 114.8(9) . . ?
F16 C76 C75 115.2(9) . . ?
F17 C76 C75 110.8(9) . . ?
O21 C77 O22 130.8(6) . . ?
O21 C77 C78 115.5(7) . . ?
O22 C77 C78 113.7(6) . . ?
F21 C78 F20 111.1(8) . . ?
F21 C78 F19 108.5(8) . . ?
F20 C78 F19 99.9(7) . . ?
F21 C78 C77 115.5(7) . . ?
F20 C78 C77 111.8(6) . . ?
F19 C78 C77 108.9(7) . . ?
O23 C79 O24 129.1(7) . . ?
O23 C79 C80 116.9(7) . . ?
O24 C79 C80 114.0(7) . . ?
F22 C80 F24 107.9(8) . . ?
F22 C80 F23 106.4(7) . . ?
F24 C80 F23 106.8(7) . . ?
F22 C80 C79 110.8(7) . . ?
F24 C80 C79 112.1(6) . . ?
F23 C80 C79 112.4(8) . . ?
O26 C81 O25 126.2(8) . . ?
O26 C81 C82 116.6(8) . . ?
O25 C81 C82 117.2(8) . . ?
F38 C82 F26 126.6(14) . . ?
F38 C82 F27 47.7(19) . . ?
F26 C82 F27 105.7(14) . . ?
F38 C82 F39 118(2) . . ?
F26 C82 F39 40.7(14) . . ?
F27 C82 F39 133.2(15) . . ?
F38 C82 F25 57(2) . . ?
F26 C82 F25 106.0(16) . . ?
F27 C82 F25 103.4(12) . . ?
F39 C82 F25 70.6(17) . . ?
F38 C82 F37 108(2) . . ?
F26 C82 F37 53.0(14) . . ?
F27 C82 F37 63.3(16) . . ?
F39 C82 F37 93.7(18) . . ?
F25 C82 F37 143.8(12) . . ?
F38 C82 C81 116.6(11) . . ?
F26 C82 C81 116.8(11) . . ?
F27 C82 C81 115.0(10) . . ?
F39 C82 C81 110.5(13) . . ?
F25 C82 C81 108.9(9) . . ?
F37 C82 C81 107.2(12) . . ?
O27 C83 O28 134.2(11) . . ?
O27 C83 C84 108.4(10) . . ?
O28 C83 C84 117.3(11) . . ?
O27 C83 Ag17 71.7(7) . . ?
O28 C83 Ag17 62.7(7) . . ?
C84 C83 Ag17 171.2(8) . . ?
F29 C84 F30 105.8(14) . . ?
F29 C84 F28 117.3(17) . . ?
F30 C84 F28 109.6(13) . . ?
F29 C84 C83 115.5(12) . . ?
F30 C84 C83 104.4(12) . . ?
F28 C84 C83 103.6(12) . . ?
O30 C85 O29 127.4(7) . . ?
O30 C85 C86 116.3(7) . . ?
O29 C85 C86 116.2(6) . . ?
F31 C86 F32 110.3(16) . . ?
F31 C86 F41 53.3(13) . . ?
F32 C86 F41 128.0(11) . . ?
F31 C86 F40 138.2(12) . . ?
F32 C86 F40 49.9(12) . . ?
F41 C86 F40 105.7(16) . . ?
F31 C86 F42 58.7(13) . . ?
F32 C86 F42 55.1(12) . . ?
F41 C86 F42 103.8(14) . . ?
F40 C86 F42 102.3(15) . . ?
F31 C86 F33 106.4(16) . . ?
F32 C86 F33 105.6(15) . . ?
F41 C86 F33 53.7(12) . . ?
F40 C86 F33 59.3(12) . . ?
F42 C86 F33 135.9(11) . . ?
F31 C86 C85 110.0(9) . . ?
F32 C86 C85 114.1(9) . . ?
F41 C86 C85 117.9(9) . . ?
F40 C86 C85 111.8(10) . . ?
F42 C86 C85 114.0(9) . . ?
F33 C86 C85 110.1(9) . . ?
O2 N1 O1 123.5(8) . . ?
O2 N1 C6 118.8(8) . . ?
O1 N1 C6 117.7(7) . . ?
O3 N2 O4 124.5(7) . . ?
O3 N2 C14 117.6(8) . . ?
O4 N2 C14 117.8(7) . . ?
O6 N3 O5 124.9(8) . . ?
O6 N3 C22 119.1(9) . . ?
O5 N3 C22 116.0(9) . . ?
O7 N4 O8 125.0(8) . . ?
O7 N4 C30 118.6(8) . . ?
O8 N4 C30 116.3(8) . . ?
C33 N5 Ag1 154.8(6) . . ?
C40 N6 Ag11 163.8(7) . 3_565 ?
C41 N7 Ag15 156.7(9) . . ?
C48 N8 Ag13 175.2(8) . 1_545 ?
C49 N9 Ag7 158.0(9) . . ?
C56 N10 Ag8 167.6(6) . 2 ?
C57 N11 Ag14 160.9(12) . . ?
N3 O5 Ag13 121.7(7) . 2_645 ?
C65 O9 Ag8 135.7(4) . . ?
C65 O9 Ag2 118.7(4) . . ?
Ag8 O9 Ag2 104.38(17) . . ?
C65 O10 Ag9 114.7(4) . . ?
C65 O10 Ag13 145.4(4) . . ?
Ag9 O10 Ag13 96.69(15) . . ?
C67 O11 Ag11 134.3(4) . . ?
C67 O11 Ag3 123.3(4) . . ?
Ag11 O11 Ag3 100.86(17) . . ?
C67 O12 Ag12 108.5(4) . . ?
C67 O12 Ag14 121.6(4) . . ?
Ag12 O12 Ag14 80.09(15) . . ?
C69 O13 Ag4 119.9(4) . . ?
C69 O14 Ag7 118.1(4) . . ?
C71 O15 Ag1 118.5(4) . . ?
C71 O16 Ag6 126.0(5) . . ?
C73 O17 Ag6 115.8(4) . . ?
C73 O18 Ag4 120.0(4) . . ?
C73 O18 Ag8 141.4(4) . . ?
Ag4 O18 Ag8 97.54(17) . . ?
C75 O19 Ag7 127.8(4) . . ?
C75 O20 Ag9 116.0(4) . . ?
C75 O20 Ag13 132.7(4) . . ?
Ag9 O20 Ag13 95.69(16) . . ?
C77 O21 Ag2 133.7(5) . . ?
C77 O22 Ag3 130.1(4) . . ?
C79 O24 Ag5 116.9(4) . . ?
C81 O25 Ag14 128.2(5) . . ?
C81 O26 Ag17 109.7(7) . . ?
C83 O27 Ag16 102.6(7) . . ?
C83 O27 Ag17 79.7(7) . . ?
Ag16 O27 Ag17 23.0(4) . . ?
C83 O28 Ag17 86.9(7) . . ?
C83 O28 Ag13 152.6(8) . . ?
Ag17 O28 Ag13 119.6(5) . . ?
C85 O29 Ag10 112.5(5) . . ?
C85 O30 Ag11 138.7(5) . . ?
C85 O30 Ag5 121.3(5) . 4_575 ?
Ag11 O30 Ag5 97.80(19) . 4_575 ?
Ag10 O1W H1W 111.4 . . ?
Ag10 O1W H2W 127.4 . . ?
H1W O1W H2W 106.5 . . ?
C87 O31 Ag14 116.8(14) . . ?
C87 O32 Ag12 126.9(14) . . ?
O32 C87 O31 131(2) . . ?
O32 C87 C88 115.2(16) . . ?
O31 C87 C88 114.0(17) . . ?
F35 C88 F34 107.8(14) . . ?
F35 C88 F36 102.9(17) . . ?
F34 C88 F36 103.1(19) . . ?
F35 C88 C87 116(2) . . ?
F34 C88 C87 114.4(18) . . ?
F36 C88 C87 110.8(15) . . ?
C89 O33 Ag12 113.1(17) . . ?
C89 O33 Ag14 127(2) . . ?
Ag12 O33 Ag14 86.8(4) . . ?
O33 C89 O34 133(3) . . ?
O33 C89 C90 120(4) . . ?
O34 C89 C90 108(4) . . ?
F44 C90 F43 114(4) . . ?
F44 C90 C89 122(6) . . ?
F43 C90 C89 117(5) . . ?
F44 C90 F45 98(3) . . ?
F43 C90 F45 97(5) . . ?
C89 C90 F45 102(4) . . ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full 25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 3.082
_refine_diff_density_min -3.436
_refine_diff_density_rms 0.132
#===END
#===END
data_729729
_database_code_depnum_ccdc_archive 'CCDC 729729'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 7'
_chemical_melting_point ?
_chemical_formula_moiety '2(C8 H4 N O2 Ag), 4(C2 F3 O2 Ag), (C4 H4 N2)'
_chemical_formula_sum 'C28 H12 Ag6 F12 N4 O12'
_chemical_formula_weight 1471.64
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'
F F 0.0171 0.0103 '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)/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 11.9921(13)
_cell_length_b 23.387(3)
_cell_length_c 14.8999(16)
_cell_angle_alpha 90.00
_cell_angle_beta 113.635(2)
_cell_angle_gamma 90.00
_cell_volume 3828.3(7)
_cell_formula_units_Z 4
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 1457
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Plate
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.43
_exptl_crystal_size_mid 0.39
_exptl_crystal_size_min 0.35
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.553
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2776
_exptl_absorpt_coefficient_mu 3.132
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.3461
_exptl_absorpt_correction_T_max 0.4069
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 'BrukerAXS Kappa APEX2 CCD'
_diffrn_measurement_method 'Phi scan and Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 270191
_diffrn_reflns_av_R_equivalents 0.0515
_diffrn_reflns_av_sigmaI/netI 0.0144
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -28
_diffrn_reflns_limit_k_max 28
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_theta_min 1.73
_diffrn_reflns_theta_max 26.01
_reflns_number_total 7536
_reflns_number_gt 6176
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'BrukerAXS APEX2 Suite 2.1.4'
_computing_cell_refinement 'BrukerAXS APEX2 Suite 2.1.4'
_computing_data_reduction 'BrukerAXS APEX2 Suite 2.1.4'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BrukerAXS APEX2 Suite 2.1.4'
_computing_publication_material 'BrukerAXS APEX2 Suite 2.1.4'
_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^)+(0.0151P)^2^+35.1930P] 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 7536
_refine_ls_number_parameters 639
_refine_ls_number_restraints 39
_refine_ls_R_factor_all 0.0656
_refine_ls_R_factor_gt 0.0521
_refine_ls_wR_factor_ref 0.1081
_refine_ls_wR_factor_gt 0.0996
_refine_ls_goodness_of_fit_ref 1.089
_refine_ls_restrained_S_all 1.091
_refine_ls_shift/su_max 0.001
_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 0.40434(5) 0.46010(2) 0.45153(4) 0.04736(15) Uani 1 1 d . . .
Ag2 Ag 0.11644(6) 0.54426(3) 0.71811(4) 0.05830(18) Uani 1 1 d . . .
Ag3 Ag 0.18168(5) 0.51814(3) 0.42013(5) 0.06044(18) Uani 1 1 d . A .
Ag4 Ag 0.10288(6) 0.46143(3) 0.55858(5) 0.05911(18) Uani 1 1 d . . .
Ag5 Ag 0.35110(7) 0.51027(4) 0.62115(5) 0.0798(2) Uani 1 1 d . . .
Ag6 Ag 0.2911(5) 0.5413(5) 0.2808(4) 0.0728(16) Uani 0.44(2) 1 d P A 1
Ag7 Ag 0.3403(17) 0.5536(2) 0.2896(4) 0.103(3) Uani 0.56(2) 1 d P A 2
C1 C 0.3704(6) 0.5538(3) 0.4554(5) 0.0458(17) Uani 1 1 d . . .
C2 C 0.3821(6) 0.6056(3) 0.4573(5) 0.0445(16) Uani 1 1 d . . .
C3 C 0.3839(5) 0.66658(15) 0.4597(4) 0.0467(17) Uani 1 1 d G A .
C4 C 0.4785(4) 0.6965(2) 0.5305(4) 0.060(2) Uani 1 1 d G . .
H4 H 0.5424 0.6768 0.5779 0.072 Uiso 1 1 calc R A .
C5 C 0.4778(5) 0.7560(2) 0.5304(4) 0.073(3) Uani 1 1 d G A .
H5 H 0.5411 0.7760 0.5777 0.088 Uiso 1 1 calc R . .
C6 C 0.3824(6) 0.78544(15) 0.4594(5) 0.071(3) Uani 1 1 d G . .
C7 C 0.2877(5) 0.7555(2) 0.3886(4) 0.078(3) Uani 1 1 d G A .
H7 H 0.2238 0.7752 0.3412 0.094 Uiso 1 1 calc R . .
C8 C 0.2884(4) 0.6961(2) 0.3888(4) 0.066(2) Uani 1 1 d G . .
H8 H 0.2251 0.6760 0.3414 0.079 Uiso 1 1 calc R A .
C9 C 0.1330(7) 0.5517(3) 0.5720(5) 0.0474(17) Uani 1 1 d . A .
C10 C 0.1424(7) 0.6024(3) 0.5739(5) 0.0477(17) Uani 1 1 d . . .
C11 C 0.1636(7) 0.6634(2) 0.5838(6) 0.047(3) Uiso 0.730(10) 1 d PG A 1
C12 C 0.0758(6) 0.7009(3) 0.5231(6) 0.063(3) Uiso 0.730(10) 1 d PG A 1
H12 H 0.0032 0.6868 0.4765 0.076 Uiso 0.730(10) 1 calc PR A 1
C13 C 0.0966(7) 0.7595(3) 0.5322(6) 0.064(3) Uiso 0.730(10) 1 d PG A 1
H13 H 0.0378 0.7846 0.4917 0.076 Uiso 0.730(10) 1 calc PR A 1
C14 C 0.2050(8) 0.7806(2) 0.6020(6) 0.061(3) Uiso 0.730(10) 1 d PG A 1
C15 C 0.2928(6) 0.7431(3) 0.6627(6) 0.066(3) Uiso 0.730(10) 1 d PG A 1
H15 H 0.3654 0.7572 0.7093 0.079 Uiso 0.730(10) 1 calc PR A 1
C16 C 0.2721(7) 0.6845(3) 0.6536(6) 0.063(3) Uiso 0.730(10) 1 d PG A 1
H16 H 0.3308 0.6594 0.6941 0.076 Uiso 0.730(10) 1 calc PR A 1
C17 C 0.4015(9) 0.4977(4) 0.8669(8) 0.075(3) Uani 1 1 d . A .
C18 C 0.4338(8) 0.4933(4) 0.9738(7) 0.068(2) Uani 1 1 d . . .
H1 H 0.4173 0.4550 0.9903 0.082 Uiso 1 1 calc R . .
H2 H 0.3857 0.5201 0.9932 0.082 Uiso 1 1 calc R . .
C19 C 0.0880(9) 0.5158(5) 0.9251(7) 0.072(3) Uani 1 1 d . A .
C20 C 0.0602(9) 0.4959(7) 1.0096(8) 0.102(4) Uani 1 1 d . . .
H3 H 0.0799 0.4556 1.0214 0.122 Uiso 1 1 calc R . .
H9 H 0.1101 0.5168 1.0682 0.122 Uiso 1 1 calc R . .
C21 C 0.1363(17) 0.6646(5) 0.5570(14) 0.032(6) Uiso 0.270(10) 1 d PG A 2
C22 C 0.2326(14) 0.6974(7) 0.6198(13) 0.054(7) Uiso 0.270(10) 1 d PG A 2
H22 H 0.2997 0.6797 0.6675 0.064 Uiso 0.270(10) 1 calc PR A 2
C23 C 0.2286(15) 0.7566(7) 0.6114(12) 0.040(6) Uiso 0.270(10) 1 d PG A 2
H23 H 0.2931 0.7786 0.6534 0.048 Uiso 0.270(10) 1 calc PR A 2
C24 C 0.1284(17) 0.7830(5) 0.5401(14) 0.048(7) Uiso 0.270(10) 1 d PG A 2
C25 C 0.0321(14) 0.7502(7) 0.4772(13) 0.054(8) Uiso 0.270(10) 1 d PG A 2
H25 H -0.0350 0.7679 0.4295 0.065 Uiso 0.270(10) 1 calc PR A 2
C26 C 0.0360(14) 0.6910(7) 0.4857(13) 0.045(6) Uiso 0.270(10) 1 d PG A 2
H26 H -0.0284 0.6690 0.4437 0.054 Uiso 0.270(10) 1 calc PR A 2
C27 C 0.1713(7) 0.3875(3) 0.3520(6) 0.0496(18) Uani 1 1 d . . .
C28 C 0.1059(9) 0.3321(5) 0.3026(9) 0.077(3) Uani 1 1 d D A .
C29 C 0.0166(7) 0.5899(3) 0.2511(6) 0.0497(18) Uani 1 1 d . A .
C30 C -0.0880(10) 0.6296(4) 0.1936(7) 0.081(3) Uani 1 1 d D . .
C31 C 0.3014(10) 0.3715(4) 0.6149(7) 0.070(3) Uani 1 1 d . . .
C32 C 0.3404(11) 0.3090(5) 0.6447(10) 0.096(4) Uani 1 1 d D A .
C33 C 0.3860(8) 0.4335(4) 0.2288(6) 0.062(2) Uani 1 1 d . A .
C34 C 0.3659(8) 0.3795(4) 0.1662(7) 0.072(3) Uani 1 1 d D . .
F1 F 0.147(3) 0.3058(19) 0.249(3) 0.126(18) Uani 0.47(3) 1 d PD A 1
F2 F -0.012(2) 0.3366(18) 0.259(3) 0.127(19) Uani 0.47(3) 1 d PD A 1
F3 F 0.123(4) 0.2923(8) 0.3786(15) 0.124(11) Uani 0.47(3) 1 d PD A 1
F4 F -0.1942(7) 0.6110(5) 0.1865(8) 0.178(5) Uani 1 1 d D . .
F5 F -0.0809(11) 0.6768(4) 0.2366(8) 0.202(6) Uani 1 1 d D . .
F6 F -0.1005(9) 0.6399(6) 0.1077(6) 0.203(6) Uani 1 1 d D . .
F7 F 0.315(4) 0.2911(11) 0.715(3) 0.150(16) Uani 0.56(5) 1 d PD A 1
F8 F 0.4573(19) 0.3036(16) 0.671(3) 0.134(14) Uani 0.56(5) 1 d PD A 1
F9 F 0.296(3) 0.2740(7) 0.5664(16) 0.134(14) Uani 0.56(5) 1 d PD A 1
F10 F 0.334(7) 0.3351(13) 0.199(4) 0.20(3) Uani 0.39(4) 1 d PD B 1
F11 F 0.298(4) 0.3898(15) 0.0739(13) 0.132(17) Uani 0.39(4) 1 d PD B 1
F12 F 0.471(2) 0.366(2) 0.162(4) 0.147(18) Uani 0.39(4) 1 d PD B 1
F13 F 0.012(3) 0.3215(16) 0.312(3) 0.139(19) Uani 0.53(3) 1 d PD A 2
F14 F 0.173(3) 0.2930(12) 0.304(3) 0.137(18) Uani 0.53(3) 1 d PD A 2
F15 F 0.058(4) 0.3450(11) 0.1971(16) 0.153(12) Uani 0.53(3) 1 d PD A 2
F16 F 0.426(4) 0.2894(18) 0.628(4) 0.128(17) Uani 0.44(5) 1 d PD A 2
F17 F 0.252(2) 0.2752(11) 0.631(4) 0.143(19) Uani 0.44(5) 1 d PD A 2
F18 F 0.395(5) 0.3123(16) 0.7446(18) 0.175(18) Uani 0.44(5) 1 d PD A 2
F19 F 0.408(4) 0.3818(9) 0.099(2) 0.142(12) Uani 0.61(4) 1 d PD B 2
F20 F 0.409(2) 0.3335(6) 0.2163(14) 0.108(9) Uani 0.61(4) 1 d PD B 2
F21 F 0.2488(12) 0.3667(8) 0.122(2) 0.123(8) Uani 0.61(4) 1 d PD B 2
N1 N 0.3810(12) 0.8471(4) 0.4589(11) 0.103(4) Uani 1 1 d . A .
N2 N 0.2258(15) 0.8420(5) 0.6118(12) 0.077(4) Uani 0.730(10) 1 d P A 1
N3 N 0.116(3) 0.8425(13) 0.521(2) 0.054(7) Uani 0.270(10) 1 d P A 2
N4 N 0.3736(9) 0.5014(5) 0.7858(8) 0.107(3) Uani 1 1 d . . .
N5 N 0.1124(7) 0.5277(3) 0.8616(5) 0.0628(19) Uani 1 1 d . . .
O1 O 0.4540(12) 0.8715(4) 0.5310(10) 0.143(5) Uani 1 1 d . . .
O2 O 0.3097(11) 0.8705(4) 0.3860(10) 0.154(5) Uani 1 1 d . . .
O3 O 0.160(3) 0.8732(13) 0.550(3) 0.134(12) Uani 0.730(10) 1 d P A 1
O4 O 0.3114(11) 0.8589(4) 0.6878(11) 0.106(4) Uani 0.730(10) 1 d P A 1
O5 O 0.207(4) 0.870(3) 0.552(4) 0.061(10) Uani 0.270(10) 1 d P A 2
O6 O 0.019(3) 0.8644(11) 0.471(2) 0.089(9) Uani 0.270(10) 1 d P A 2
O7 O 0.1053(5) 0.4284(2) 0.3504(4) 0.0614(15) Uani 1 1 d . . .
O8 O 0.2834(5) 0.3847(2) 0.3861(5) 0.0645(16) Uani 1 1 d . A .
O9 O 0.0074(5) 0.5648(2) 0.3213(4) 0.0580(14) Uani 1 1 d . . .
O10 O 0.0979(6) 0.5869(3) 0.2220(5) 0.0746(18) Uani 1 1 d . . .
O11 O 0.1896(6) 0.3780(3) 0.5815(5) 0.0734(18) Uani 1 1 d . A .
O12 O 0.3831(6) 0.4064(3) 0.6265(5) 0.0777(19) Uani 1 1 d . A .
O13 O 0.3151(8) 0.4731(3) 0.1908(5) 0.105(3) Uani 1 1 d . . .
O14 O 0.4721(6) 0.4310(3) 0.3088(4) 0.0722(17) 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 0.0391(3) 0.0390(3) 0.0600(3) -0.0082(3) 0.0158(2) -0.0046(2)
Ag2 0.0565(4) 0.0795(4) 0.0428(3) 0.0059(3) 0.0239(3) -0.0003(3)
Ag3 0.0399(3) 0.0656(4) 0.0702(4) 0.0078(3) 0.0162(3) 0.0031(3)
Ag4 0.0634(4) 0.0418(3) 0.0825(5) 0.0063(3) 0.0401(3) 0.0032(3)
Ag5 0.0675(5) 0.0951(6) 0.0591(4) -0.0153(4) 0.0070(3) -0.0139(4)
Ag6 0.077(3) 0.089(3) 0.0516(13) -0.0004(16) 0.0245(13) 0.0223(15)
Ag7 0.186(7) 0.0530(15) 0.0578(13) 0.0061(9) 0.037(3) 0.023(2)
C1 0.040(4) 0.038(4) 0.051(4) -0.003(3) 0.010(3) 0.000(3)
C2 0.038(4) 0.043(4) 0.054(4) 0.002(3) 0.019(3) -0.002(3)
C3 0.050(4) 0.038(4) 0.062(5) 0.004(3) 0.032(4) 0.001(3)
C4 0.062(5) 0.044(4) 0.077(6) -0.008(4) 0.031(5) -0.001(4)
C5 0.080(7) 0.048(5) 0.113(8) -0.022(5) 0.061(6) -0.015(5)
C6 0.093(7) 0.032(4) 0.122(9) 0.009(5) 0.080(7) 0.006(4)
C7 0.079(7) 0.054(5) 0.119(9) 0.039(6) 0.058(7) 0.027(5)
C8 0.059(5) 0.051(5) 0.089(7) 0.013(5) 0.032(5) 0.004(4)
C9 0.052(4) 0.046(5) 0.048(4) 0.007(3) 0.024(4) -0.001(3)
C10 0.054(4) 0.046(4) 0.048(4) -0.001(3) 0.026(4) 0.003(3)
C17 0.068(6) 0.075(7) 0.070(6) 0.000(5) 0.013(5) 0.008(5)
C18 0.063(5) 0.049(5) 0.084(7) 0.005(4) 0.019(5) 0.005(4)
C19 0.075(6) 0.096(7) 0.051(5) -0.016(5) 0.031(5) -0.028(5)
C20 0.086(7) 0.155(12) 0.062(6) 0.012(7) 0.026(6) 0.025(8)
C27 0.051(5) 0.043(4) 0.059(5) -0.012(3) 0.027(4) -0.013(3)
C28 0.059(6) 0.072(7) 0.107(9) -0.039(6) 0.041(6) -0.021(5)
C29 0.049(4) 0.043(4) 0.050(4) 0.001(3) 0.012(4) 0.000(3)
C30 0.085(8) 0.075(7) 0.075(7) 0.028(6) 0.024(6) 0.031(6)
C31 0.084(7) 0.064(6) 0.078(6) 0.025(5) 0.049(6) 0.028(5)
C32 0.102(10) 0.078(8) 0.127(12) 0.049(8) 0.067(9) 0.049(7)
C33 0.055(5) 0.073(6) 0.051(5) -0.007(4) 0.013(4) 0.011(4)
C34 0.074(7) 0.081(7) 0.058(6) -0.007(5) 0.024(5) -0.001(5)
F1 0.12(3) 0.14(3) 0.16(3) -0.11(3) 0.10(3) -0.07(2)
F2 0.048(11) 0.105(19) 0.18(4) -0.06(2) -0.003(18) -0.023(10)
F3 0.19(3) 0.054(10) 0.132(16) -0.006(9) 0.065(18) -0.049(12)
F4 0.070(5) 0.204(10) 0.230(11) 0.081(9) 0.028(6) 0.048(6)
F5 0.254(13) 0.091(6) 0.187(10) 0.004(6) 0.010(9) 0.092(7)
F6 0.190(9) 0.332(15) 0.104(6) 0.132(8) 0.074(6) 0.167(10)
F7 0.25(4) 0.088(16) 0.21(3) 0.083(18) 0.20(3) 0.073(19)
F8 0.093(12) 0.11(2) 0.21(3) 0.051(19) 0.075(16) 0.061(12)
F9 0.17(3) 0.057(8) 0.150(17) -0.010(9) 0.036(15) 0.034(11)
F10 0.37(7) 0.13(3) 0.25(6) -0.09(3) 0.26(6) -0.15(4)
F11 0.16(3) 0.14(3) 0.063(13) -0.048(14) 0.011(17) 0.02(2)
F12 0.110(18) 0.18(4) 0.16(3) -0.06(3) 0.07(2) 0.046(19)
F13 0.13(3) 0.13(3) 0.21(4) -0.10(3) 0.13(3) -0.10(3)
F14 0.112(14) 0.065(11) 0.23(4) -0.08(2) 0.06(2) -0.023(9)
F15 0.19(3) 0.141(19) 0.122(16) -0.070(14) 0.049(17) -0.044(18)
F16 0.19(4) 0.084(18) 0.19(4) 0.036(19) 0.15(3) 0.06(2)
F17 0.132(19) 0.064(13) 0.26(5) 0.06(2) 0.10(3) 0.039(12)
F18 0.21(4) 0.18(3) 0.14(2) 0.12(2) 0.07(2) 0.08(3)
F19 0.25(3) 0.105(13) 0.15(2) -0.038(14) 0.17(2) -0.040(18)
F20 0.133(15) 0.066(9) 0.099(12) -0.005(7) 0.018(11) -0.012(8)
F21 0.093(10) 0.122(13) 0.117(16) -0.012(10) 0.003(9) -0.037(8)
N1 0.130(9) 0.041(5) 0.191(13) 0.014(7) 0.120(10) 0.010(6)
N2 0.116(12) 0.050(7) 0.099(11) -0.017(7) 0.079(10) -0.015(7)
N3 0.07(2) 0.035(15) 0.064(18) -0.009(13) 0.035(16) -0.011(14)
N4 0.088(7) 0.140(10) 0.082(7) -0.008(7) 0.022(6) -0.011(6)
N5 0.066(5) 0.080(5) 0.049(4) -0.007(4) 0.030(4) -0.017(4)
O1 0.219(12) 0.045(5) 0.217(13) -0.023(6) 0.142(11) -0.027(6)
O2 0.167(10) 0.054(5) 0.271(15) 0.059(7) 0.118(10) 0.037(6)
O3 0.23(3) 0.047(10) 0.18(2) 0.009(13) 0.14(3) -0.01(2)
O4 0.114(9) 0.061(6) 0.167(12) -0.041(7) 0.082(9) -0.016(6)
O5 0.070(19) 0.05(2) 0.067(19) -0.001(15) 0.032(16) -0.018(15)
O6 0.078(19) 0.050(14) 0.12(2) 0.020(15) 0.023(17) 0.009(14)
O7 0.042(3) 0.051(3) 0.082(4) -0.014(3) 0.015(3) -0.001(2)
O8 0.041(3) 0.042(3) 0.103(5) -0.018(3) 0.021(3) -0.006(2)
O9 0.055(3) 0.069(4) 0.048(3) 0.016(3) 0.019(3) 0.015(3)
O10 0.058(4) 0.096(5) 0.077(4) 0.018(4) 0.035(3) 0.008(3)
O11 0.068(4) 0.055(4) 0.104(5) 0.019(3) 0.042(4) 0.022(3)
O12 0.069(4) 0.072(4) 0.096(5) 0.022(4) 0.037(4) 0.015(3)
O13 0.117(6) 0.103(6) 0.061(4) -0.006(4) -0.001(4) 0.053(5)
O14 0.068(4) 0.086(5) 0.051(4) 0.001(3) 0.012(3) 0.000(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 C1 2.235(7) . ?
Ag1 O8 2.243(5) . ?
Ag1 C1 2.515(7) 3_666 ?
Ag1 Ag1 2.8593(11) 3_666 ?
Ag1 Ag3 2.8618(9) . ?
Ag1 Ag6 3.024(7) . ?
Ag1 Ag5 3.0767(11) . ?
Ag1 Ag7 3.115(4) . ?
Ag2 N5 2.192(7) . ?
Ag2 C9 2.270(7) . ?
Ag2 O7 2.519(5) 3_566 ?
Ag2 C10 2.664(7) . ?
Ag2 Ag4 3.0198(10) . ?
Ag3 C1 2.267(7) . ?
Ag3 O9 2.294(5) . ?
Ag3 O7 2.358(5) . ?
Ag3 C9 2.672(7) . ?
Ag3 Ag5 2.8729(10) . ?
Ag3 Ag4 2.9104(10) . ?
Ag3 Ag6 2.917(6) . ?
Ag3 Ag7 3.324(15) . ?
Ag4 C9 2.138(8) . ?
Ag4 O11 2.173(6) . ?
Ag4 Ag5 2.9680(11) . ?
Ag4 Ag4 2.9894(13) 3_566 ?
Ag5 N4 2.368(11) . ?
Ag5 O14 2.386(6) 3_666 ?
Ag5 O12 2.455(7) . ?
Ag5 C9 2.604(8) . ?
Ag6 O13 2.175(11) . ?
Ag6 O10 2.376(7) . ?
Ag6 C1 2.403(9) . ?
Ag7 O13 2.334(8) . ?
Ag7 C1 2.348(9) . ?
Ag7 C2 2.639(8) . ?
C1 C2 1.217(10) . ?
C1 Ag1 2.515(7) 3_666 ?
C2 C3 1.427(8) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.443(9) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.191(10) . ?
C10 C11 1.445(9) . ?
C10 C21 1.472(14) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 N2 1.456(13) . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N4 1.119(13) . ?
C17 C18 1.485(14) . ?
C18 C18 1.495(17) 3_667 ?
C18 H1 0.9700 . ?
C18 H2 0.9700 . ?
C19 N5 1.132(10) . ?
C19 C20 1.499(14) . ?
C20 C20 1.37(2) 3_567 ?
C20 H3 0.9700 . ?
C20 H9 0.9700 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 N3 1.42(3) . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O8 1.234(9) . ?
C27 O7 1.235(9) . ?
C27 C28 1.540(11) . ?
C28 F14 1.21(3) . ?
C28 F13 1.21(2) . ?
C28 F1 1.26(2) . ?
C28 F2 1.30(2) . ?
C28 F3 1.415(19) . ?
C28 F15 1.47(2) . ?
C29 O10 1.217(9) . ?
C29 O9 1.242(9) . ?
C29 C30 1.519(11) . ?
C30 F6 1.252(10) . ?
C30 F5 1.262(11) . ?
C30 F4 1.309(11) . ?
C31 O12 1.233(12) . ?
C31 O11 1.238(11) . ?
C31 C32 1.547(13) . ?
C32 F16 1.23(3) . ?
C32 F17 1.27(2) . ?
C32 F7 1.279(15) . ?
C32 F8 1.301(18) . ?
C32 F9 1.347(15) . ?
C32 F18 1.37(3) . ?
C33 O14 1.226(10) . ?
C33 O13 1.231(10) . ?
C33 C34 1.530(12) . ?
C34 F10 1.273(18) . ?
C34 F19 1.281(13) . ?
C34 F20 1.293(14) . ?
C34 F11 1.308(16) . ?
C34 F12 1.321(16) . ?
C34 F21 1.324(13) . ?
N1 O2 1.211(16) . ?
N1 O1 1.221(16) . ?
N2 O3 1.19(4) . ?
N2 O4 1.249(18) . ?
N3 O5 1.19(7) . ?
N3 O6 1.21(4) . ?
O7 Ag2 2.519(5) 3_566 ?
O14 Ag5 2.386(6) 3_666 ?
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
C1 Ag1 O8 133.6(2) . . ?
C1 Ag1 C1 106.2(2) . 3_666 ?
O8 Ag1 C1 120.1(2) . 3_666 ?
C1 Ag1 Ag1 57.62(18) . 3_666 ?
O8 Ag1 Ag1 168.77(14) . 3_666 ?
C1 Ag1 Ag1 48.63(16) 3_666 3_666 ?
C1 Ag1 Ag3 51.03(18) . . ?
O8 Ag1 Ag3 84.47(14) . . ?
C1 Ag1 Ag3 151.32(17) 3_666 . ?
Ag1 Ag1 Ag3 106.27(3) 3_666 . ?
C1 Ag1 Ag6 51.8(3) . . ?
O8 Ag1 Ag6 97.7(3) . . ?
C1 Ag1 Ag6 124.5(2) 3_666 . ?
Ag1 Ag1 Ag6 90.8(2) 3_666 . ?
Ag3 Ag1 Ag6 59.34(8) . . ?
C1 Ag1 Ag5 60.3(2) . . ?
O8 Ag1 Ag5 110.24(16) . . ?
C1 Ag1 Ag5 97.31(17) 3_666 . ?
Ag1 Ag1 Ag5 74.03(3) 3_666 . ?
Ag3 Ag1 Ag5 57.73(2) . . ?
Ag6 Ag1 Ag5 106.30(13) . . ?
C1 Ag1 Ag7 48.7(2) . . ?
O8 Ag1 Ag7 107.4(3) . . ?
C1 Ag1 Ag7 113.3(4) 3_666 . ?
Ag1 Ag1 Ag7 80.3(3) 3_666 . ?
Ag3 Ag1 Ag7 67.4(3) . . ?
Ag6 Ag1 Ag7 11.5(2) . . ?
Ag5 Ag1 Ag7 107.49(14) . . ?
N5 Ag2 C9 173.3(3) . . ?
N5 Ag2 O7 90.4(2) . 3_566 ?
C9 Ag2 O7 94.3(2) . 3_566 ?
N5 Ag2 C10 158.7(3) . . ?
C9 Ag2 C10 26.4(2) . . ?
O7 Ag2 C10 89.4(2) 3_566 . ?
N5 Ag2 Ag4 129.7(2) . . ?
C9 Ag2 Ag4 44.96(19) . . ?
O7 Ag2 Ag4 97.40(13) 3_566 . ?
C10 Ag2 Ag4 71.32(16) . . ?
C1 Ag3 O9 122.8(2) . . ?
C1 Ag3 O7 127.3(2) . . ?
O9 Ag3 O7 92.7(2) . . ?
C1 Ag3 C9 103.4(3) . . ?
O9 Ag3 C9 87.2(2) . . ?
O7 Ag3 C9 117.2(2) . . ?
C1 Ag3 Ag1 50.03(18) . . ?
O9 Ag3 Ag1 151.76(14) . . ?
O7 Ag3 Ag1 79.76(13) . . ?
C9 Ag3 Ag1 120.48(16) . . ?
C1 Ag3 Ag5 63.85(19) . . ?
O9 Ag3 Ag5 141.39(15) . . ?
O7 Ag3 Ag5 112.94(15) . . ?
C9 Ag3 Ag5 55.88(16) . . ?
Ag1 Ag3 Ag5 64.89(3) . . ?
C1 Ag3 Ag4 125.54(19) . . ?
O9 Ag3 Ag4 101.60(14) . . ?
O7 Ag3 Ag4 74.18(16) . . ?
C9 Ag3 Ag4 44.78(16) . . ?
Ag1 Ag3 Ag4 102.40(3) . . ?
Ag5 Ag3 Ag4 61.75(3) . . ?
C1 Ag3 Ag6 53.5(3) . . ?
O9 Ag3 Ag6 90.50(16) . . ?
O7 Ag3 Ag6 93.3(3) . . ?
C9 Ag3 Ag6 149.5(3) . . ?
Ag1 Ag3 Ag6 63.11(11) . . ?
Ag5 Ag3 Ag6 114.96(12) . . ?
Ag4 Ag3 Ag6 162.8(2) . . ?
C1 Ag3 Ag7 44.9(3) . . ?
O9 Ag3 Ag7 95.3(3) . . ?
O7 Ag3 Ag7 100.17(19) . . ?
C9 Ag3 Ag7 142.4(2) . . ?
Ag1 Ag3 Ag7 59.92(18) . . ?
Ag5 Ag3 Ag7 107.1(2) . . ?
Ag4 Ag3 Ag7 162.31(17) . . ?
Ag6 Ag3 Ag7 8.63(13) . . ?
C9 Ag4 O11 145.1(3) . . ?
C9 Ag4 Ag3 61.7(2) . . ?
O11 Ag4 Ag3 104.47(17) . . ?
C9 Ag4 Ag5 58.7(2) . . ?
O11 Ag4 Ag5 86.55(18) . . ?
Ag3 Ag4 Ag5 58.50(2) . . ?
C9 Ag4 Ag4 61.8(2) . 3_566 ?
O11 Ag4 Ag4 149.85(19) . 3_566 ?
Ag3 Ag4 Ag4 74.79(3) . 3_566 ?
Ag5 Ag4 Ag4 116.12(4) . 3_566 ?
C9 Ag4 Ag2 48.6(2) . . ?
O11 Ag4 Ag2 125.52(19) . . ?
Ag3 Ag4 Ag2 109.59(3) . . ?
Ag5 Ag4 Ag2 77.00(3) . . ?
Ag4 Ag4 Ag2 81.02(3) 3_566 . ?
N4 Ag5 O14 83.4(3) . 3_666 ?
N4 Ag5 O12 85.9(3) . . ?
O14 Ag5 O12 117.0(2) 3_666 . ?
N4 Ag5 C9 90.5(3) . . ?
O14 Ag5 C9 121.7(2) 3_666 . ?
O12 Ag5 C9 120.2(2) . . ?
N4 Ag5 Ag3 145.6(3) . . ?
O14 Ag5 Ag3 123.51(15) 3_666 . ?
O12 Ag5 Ag3 97.66(17) . . ?
C9 Ag5 Ag3 58.16(16) . . ?
N4 Ag5 Ag4 88.6(2) . . ?
O14 Ag5 Ag4 164.18(16) 3_666 . ?
O12 Ag5 Ag4 75.74(16) . . ?
C9 Ag5 Ag4 44.53(17) . . ?
Ag3 Ag5 Ag4 59.75(2) . . ?
N4 Ag5 Ag1 147.5(3) . . ?
O14 Ag5 Ag1 97.92(16) 3_666 . ?
O12 Ag5 Ag1 64.42(17) . . ?
C9 Ag5 Ag1 115.28(17) . . ?
Ag3 Ag5 Ag1 57.38(2) . . ?
Ag4 Ag5 Ag1 96.17(3) . . ?
O13 Ag6 O10 116.9(4) . . ?
O13 Ag6 C1 131.6(4) . . ?
O10 Ag6 C1 104.3(3) . . ?
O13 Ag6 Ag3 120.7(6) . . ?
O10 Ag6 Ag3 72.24(19) . . ?
C1 Ag6 Ag3 49.3(2) . . ?
O13 Ag6 Ag1 86.1(4) . . ?
O10 Ag6 Ag1 129.4(3) . . ?
C1 Ag6 Ag1 46.9(2) . . ?
Ag3 Ag6 Ag1 57.55(14) . . ?
O13 Ag7 C1 126.3(4) . . ?
O13 Ag7 C2 153.7(3) . . ?
C1 Ag7 C2 27.5(2) . . ?
O13 Ag7 Ag1 81.5(2) . . ?
C1 Ag7 Ag1 45.68(18) . . ?
C2 Ag7 Ag1 72.31(18) . . ?
O13 Ag7 Ag3 102.0(5) . . ?
C1 Ag7 Ag3 43.0(3) . . ?
C2 Ag7 Ag3 59.8(3) . . ?
Ag1 Ag7 Ag3 52.66(16) . . ?
C2 C1 Ag1 162.8(6) . . ?
C2 C1 Ag3 117.8(6) . . ?
Ag1 C1 Ag3 78.9(2) . . ?
C2 C1 Ag7 89.7(6) . . ?
Ag1 C1 Ag7 85.6(3) . . ?
Ag3 C1 Ag7 92.1(5) . . ?
C2 C1 Ag6 98.0(6) . . ?
Ag1 C1 Ag6 81.3(3) . . ?
Ag3 C1 Ag6 77.3(3) . . ?
Ag7 C1 Ag6 15.0(3) . . ?
C2 C1 Ag1 91.6(5) . 3_666 ?
Ag1 C1 Ag1 73.8(2) . 3_666 ?
Ag3 C1 Ag1 146.3(3) . 3_666 ?
Ag7 C1 Ag1 105.0(5) . 3_666 ?
Ag6 C1 Ag1 116.9(3) . 3_666 ?
C1 C2 C3 174.2(7) . . ?
C1 C2 Ag7 62.8(5) . . ?
C3 C2 Ag7 118.7(5) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 121.5(4) . . ?
C8 C3 C2 118.5(4) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 119.7(8) . . ?
C5 C6 N1 120.3(8) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 Ag4 175.4(7) . . ?
C10 C9 Ag2 95.6(6) . . ?
Ag4 C9 Ag2 86.4(3) . . ?
C10 C9 Ag5 106.8(6) . . ?
Ag4 C9 Ag5 76.8(2) . . ?
Ag2 C9 Ag5 99.6(3) . . ?
C10 C9 Ag3 105.2(6) . . ?
Ag4 C9 Ag3 73.5(2) . . ?
Ag2 C9 Ag3 157.3(3) . . ?
Ag5 C9 Ag3 65.97(18) . . ?
C9 C10 C11 174.9(9) . . ?
C9 C10 C21 169.1(11) . . ?
C11 C10 C21 15.9(8) . . ?
C9 C10 Ag2 58.0(5) . . ?
C11 C10 Ag2 119.6(5) . . ?
C21 C10 Ag2 129.0(9) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 120.0(6) . . ?
C16 C11 C10 120.0(6) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 N2 119.7(9) . . ?
C15 C14 N2 120.3(9) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
N4 C17 C18 177.9(12) . . ?
C17 C18 C18 108.1(11) . 3_667 ?
C17 C18 H1 110.1 . . ?
C18 C18 H1 110.1 3_667 . ?
C17 C18 H2 110.1 . . ?
C18 C18 H2 110.1 3_667 . ?
H1 C18 H2 108.4 . . ?
N5 C19 C20 175.8(12) . . ?
C20 C20 C19 110.6(12) 3_567 . ?
C20 C20 H3 109.5 3_567 . ?
C19 C20 H3 109.5 . . ?
C20 C20 H9 109.5 3_567 . ?
C19 C20 H9 109.5 . . ?
H3 C20 H9 108.1 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C10 117.3(12) . . ?
C26 C21 C10 122.5(11) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 N3 125.3(18) . . ?
C25 C24 N3 114.6(17) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
O8 C27 O7 129.3(7) . . ?
O8 C27 C28 114.4(7) . . ?
O7 C27 C28 116.3(7) . . ?
F14 C28 F13 119(2) . . ?
F14 C28 F1 39(2) . . ?
F13 C28 F1 126(2) . . ?
F14 C28 F2 131(3) . . ?
F13 C28 F2 37(2) . . ?
F1 C28 F2 110(2) . . ?
F14 C28 F3 67(2) . . ?
F13 C28 F3 67.8(18) . . ?
F1 C28 F3 103(2) . . ?
F2 C28 F3 103.6(18) . . ?
F14 C28 F15 98.6(19) . . ?
F13 C28 F15 100.2(19) . . ?
F1 C28 F15 60.2(19) . . ?
F2 C28 F15 64.4(18) . . ?
F3 C28 F15 149.0(12) . . ?
F14 C28 C27 114.8(16) . . ?
F13 C28 C27 115.8(18) . . ?
F1 C28 C27 117.7(17) . . ?
F2 C28 C27 114(2) . . ?
F3 C28 C27 106.7(11) . . ?
F15 C28 C27 104.2(11) . . ?
O10 C29 O9 128.7(8) . . ?
O10 C29 C30 115.7(8) . . ?
O9 C29 C30 115.5(8) . . ?
F6 C30 F5 107.9(11) . . ?
F6 C30 F4 105.5(11) . . ?
F5 C30 F4 101.4(11) . . ?
F6 C30 C29 115.3(9) . . ?
F5 C30 C29 112.1(9) . . ?
F4 C30 C29 113.5(8) . . ?
O12 C31 O11 130.4(9) . . ?
O12 C31 C32 117.0(9) . . ?
O11 C31 C32 112.6(10) . . ?
F16 C32 F17 116(3) . . ?
F16 C32 F7 123(2) . . ?
F17 C32 F7 58.2(18) . . ?
F16 C32 F8 32(3) . . ?
F17 C32 F8 136(2) . . ?
F7 C32 F8 107(2) . . ?
F16 C32 F9 71(2) . . ?
F17 C32 F9 57.6(19) . . ?
F7 C32 F9 112(2) . . ?
F8 C32 F9 102.4(18) . . ?
F16 C32 F18 100(3) . . ?
F17 C32 F18 102(2) . . ?
F7 C32 F18 44.5(18) . . ?
F8 C32 F18 72(2) . . ?
F9 C32 F18 145.9(18) . . ?
F16 C32 C31 118(2) . . ?
F17 C32 C31 113.9(13) . . ?
F7 C32 C31 113.6(13) . . ?
F8 C32 C31 110.1(19) . . ?
F9 C32 C31 110.9(11) . . ?
F18 C32 C31 102.4(16) . . ?
O14 C33 O13 129.7(9) . . ?
O14 C33 C34 114.9(8) . . ?
O13 C33 C34 115.4(8) . . ?
F10 C34 F19 127(2) . . ?
F10 C34 F20 38(3) . . ?
F19 C34 F20 107.2(16) . . ?
F10 C34 F11 114(3) . . ?
F19 C34 F11 56.3(14) . . ?
F20 C34 F11 134.0(18) . . ?
F10 C34 F12 106(3) . . ?
F19 C34 F12 45.4(14) . . ?
F20 C34 F12 71(2) . . ?
F11 C34 F12 101.2(19) . . ?
F10 C34 F21 65(3) . . ?
F19 C34 F21 107.1(15) . . ?
F20 C34 F21 101.2(12) . . ?
F11 C34 F21 55.7(19) . . ?
F12 C34 F21 140.1(18) . . ?
F10 C34 C33 115.8(19) . . ?
F19 C34 C33 115.1(11) . . ?
F20 C34 C33 113.9(11) . . ?
F11 C34 C33 111.7(14) . . ?
F12 C34 C33 107.4(17) . . ?
F21 C34 C33 111.3(11) . . ?
O2 N1 O1 125.3(11) . . ?
O2 N1 C6 117.3(13) . . ?
O1 N1 C6 117.4(12) . . ?
O3 N2 O4 124(2) . . ?
O3 N2 C14 120(2) . . ?
O4 N2 C14 116.6(14) . . ?
O5 N3 O6 121(4) . . ?
O5 N3 C24 117(4) . . ?
O6 N3 C24 122(3) . . ?
C17 N4 Ag5 170.1(10) . . ?
C19 N5 Ag2 166.7(7) . . ?
C27 O7 Ag3 123.2(5) . . ?
C27 O7 Ag2 140.2(5) . 3_566 ?
Ag3 O7 Ag2 96.50(19) . 3_566 ?
C27 O8 Ag1 123.0(5) . . ?
C29 O9 Ag3 113.6(5) . . ?
C29 O10 Ag6 134.2(6) . . ?
C31 O11 Ag4 123.0(6) . . ?
C31 O12 Ag5 123.0(6) . . ?
C33 O13 Ag6 120.4(6) . . ?
C33 O13 Ag7 115.2(6) . . ?
Ag6 O13 Ag7 15.3(3) . . ?
C33 O14 Ag5 130.7(6) . 3_666 ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full 26.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 2.219
_refine_diff_density_min -1.938
_refine_diff_density_rms 0.118
#===END
data_729730
_database_code_depnum_ccdc_archive 'CCDC 729730'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 9'
_chemical_melting_point ?
_chemical_formula_moiety 'C25 H15 Ag4 F15 N4 O8'
_chemical_formula_sum 'C25 H15 Ag4 F15 N4 O8'
_chemical_formula_weight 1215.89
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'
F F 0.0171 0.0103 '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 Triclinic
_symmetry_space_group_name_H-M P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 11.4219(6)
_cell_length_b 12.7158(7)
_cell_length_c 13.7911(7)
_cell_angle_alpha 65.8650(10)
_cell_angle_beta 89.7820(10)
_cell_angle_gamma 75.4390(10)
_cell_volume 1758.05(16)
_cell_formula_units_Z 2
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 343
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Needle
_exptl_crystal_colour White
_exptl_crystal_size_max 0.44
_exptl_crystal_size_mid 0.43
_exptl_crystal_size_min 0.35
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.297
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1160
_exptl_absorpt_coefficient_mu 2.326
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.4276
_exptl_absorpt_correction_T_max 0.4965
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 'BrukerAXS Kappa APEX2 CCD'
_diffrn_measurement_method 'Omega scan and Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 59936
_diffrn_reflns_av_R_equivalents 0.0285
_diffrn_reflns_av_sigmaI/netI 0.0148
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_theta_min 1.63
_diffrn_reflns_theta_max 26.01
_reflns_number_total 6903
_reflns_number_gt 6146
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'BrukerAXS APEX2 Suite 2.1.4'
_computing_cell_refinement 'BrukerAXS APEX2 Suite 2.1.4'
_computing_data_reduction 'BrukerAXS APEX2 Suite 2.1.4'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BrukerAXS APEX2 Suite 2.1.4'
_computing_publication_material 'BrukerAXS APEX2 Suite 2.1.4'
_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^)+(0.0285P)^2^+7.9809P] 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 6903
_refine_ls_number_parameters 604
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0422
_refine_ls_R_factor_gt 0.0362
_refine_ls_wR_factor_ref 0.0883
_refine_ls_wR_factor_gt 0.0825
_refine_ls_goodness_of_fit_ref 1.039
_refine_ls_restrained_S_all 1.039
_refine_ls_shift/su_max 0.001
_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 0.06056(4) 0.71097(3) 0.47808(3) 0.04562(11) Uani 1 1 d . . .
Ag2 Ag 0.07683(3) 0.47175(3) 0.60577(3) 0.03503(9) Uani 1 1 d . . .
Ag3 Ag 0.32442(4) 0.54599(5) 0.55058(5) 0.06874(15) Uani 1 1 d . . .
Ag4 Ag 0.21950(3) 0.33300(3) 0.50132(3) 0.03972(10) Uani 1 1 d . . .
C1 C 0.1446(4) 0.5486(4) 0.4509(3) 0.0302(8) Uani 1 1 d . B .
C2 C 0.1884(4) 0.5546(4) 0.3688(3) 0.0311(9) Uani 1 1 d . B .
C3 C 0.2362(2) 0.5708(3) 0.26883(17) 0.0331(9) Uani 1 1 d G . .
C4 C 0.3610(2) 0.5327(3) 0.26674(19) 0.0428(11) Uani 1 1 d G B .
H4 H 0.4130 0.4955 0.3301 0.051 Uiso 1 1 calc R . .
C5 C 0.40802(18) 0.5500(3) 0.1700(2) 0.0476(12) Uani 1 1 d G B .
H5 H 0.4915 0.5245 0.1686 0.057 Uiso 1 1 calc R . .
C6 C 0.3303(3) 0.6056(3) 0.07528(18) 0.0416(11) Uani 1 1 d G B .
C7 C 0.2054(2) 0.6437(3) 0.07737(17) 0.0426(11) Uani 1 1 d G B .
H7 H 0.1534 0.6809 0.0140 0.051 Uiso 1 1 calc R . .
C8 C 0.15839(18) 0.6264(3) 0.1741(2) 0.0384(10) Uani 1 1 d G B .
H8 H 0.0749 0.6519 0.1755 0.046 Uiso 1 1 calc R . .
C18 C 0.4147(5) 0.2218(5) 0.3609(4) 0.0536(13) Uani 1 1 d . . .
C19 C 0.4941(6) 0.2020(6) 0.2842(5) 0.0678(18) Uani 1 1 d . B .
H9 H 0.4767 0.2745 0.2182 0.081 Uiso 1 1 calc R . .
H10 H 0.4782 0.1389 0.2685 0.081 Uiso 1 1 calc R . .
C20 C 0.6316(6) 0.1660(6) 0.3277(5) 0.0673(17) Uani 1 1 d . . .
H11 H 0.6815 0.1664 0.2706 0.081 Uiso 1 1 calc R B .
H12 H 0.6455 0.2246 0.3510 0.081 Uiso 1 1 calc R . .
C21 C 0.6684(6) 0.0449(5) 0.4188(5) 0.0597(14) Uani 1 1 d . B .
H13 H 0.6456 -0.0118 0.3977 0.072 Uiso 1 1 calc R . .
H14 H 0.6243 0.0472 0.4785 0.072 Uiso 1 1 calc R . .
C22 C 0.8035(5) 0.0016(5) 0.4550(5) 0.0516(13) Uani 1 1 d . . .
H15 H 0.8209 -0.0775 0.5136 0.062 Uiso 1 1 calc R B .
H16 H 0.8466 -0.0064 0.3965 0.062 Uiso 1 1 calc R . .
C23 C 0.8515(5) 0.0781(4) 0.4894(4) 0.0462(12) Uani 1 1 d . B .
C24 C 0.2833(6) 0.4332(8) 0.8100(8) 0.082(2) Uani 1 1 d . . .
C25 C 0.2480(7) 0.3696(8) 0.9141(6) 0.089(2) Uani 1 1 d . B .
H17 H 0.2077 0.4259 0.9415 0.134 Uiso 1 1 calc R . .
H18 H 0.3192 0.3152 0.9619 0.134 Uiso 1 1 calc R . .
H19 H 0.1937 0.3254 0.9081 0.134 Uiso 1 1 calc R . .
C26 C -0.0396(4) 0.6385(4) 0.7110(4) 0.0402(10) Uani 1 1 d . B .
C27 C -0.0791(6) 0.6744(5) 0.8044(4) 0.0544(14) Uani 1 1 d . . .
C28 C -0.0666(10) 0.7919(7) 0.7936(6) 0.090(3) Uani 1 1 d . . .
C29 C 0.1406(5) 0.1969(4) 0.7274(4) 0.0423(11) Uani 1 1 d . . .
C30 C 0.1219(17) 0.0791(11) 0.8208(10) 0.056(3) Uani 0.59(2) 1 d P A 1
C31 C 0.219(4) 0.024(3) 0.9051(19) 0.175(18) Uani 0.59(2) 1 d P A 1
C32 C 0.194(2) 0.0777(13) 0.8307(12) 0.049(5) Uani 0.41(2) 1 d P A 2
C33 C 0.096(3) 0.040(2) 0.894(2) 0.098(12) Uani 0.41(2) 1 d P A 2
C34 C 0.5238(7) 0.2837(6) 0.5967(6) 0.078(2) Uani 1 1 d . . .
C35 C 0.5317(10) 0.1629(9) 0.6760(8) 0.057(2) Uani 0.672(9) 1 d P B 1
C36 C 0.6042(8) 0.1209(8) 0.7874(7) 0.088(2) Uani 1 1 d . . .
C37 C 0.606(2) 0.1690(16) 0.6801(16) 0.059(5) Uani 0.328(9) 1 d P B 2
F1 F -0.0118(5) 0.5936(4) 0.8966(3) 0.1095(19) Uani 1 1 d . . .
F2 F -0.1943(4) 0.6704(6) 0.8214(4) 0.1150(19) Uani 1 1 d . . .
F3 F -0.0832(6) 0.8035(4) 0.8844(3) 0.1126(19) Uani 1 1 d . . .
F4 F -0.1545(8) 0.8771(4) 0.7200(4) 0.164(3) Uani 1 1 d . . .
F5 F 0.0402(8) 0.8018(7) 0.7657(6) 0.164(3) Uani 1 1 d . . .
F6 F 0.067(3) 0.0162(15) 0.7946(12) 0.160(9) Uani 0.59(2) 1 d P A 1
F7 F 0.0404(16) 0.1101(11) 0.8991(17) 0.151(11) Uani 0.59(2) 1 d P A 1
F8 F 0.225(6) -0.0192(14) 0.8002(16) 0.23(3) Uani 0.41(2) 1 d P A 2
F9 F 0.262(4) 0.084(3) 0.925(3) 0.160(18) Uani 0.41(2) 1 d P A 2
F10 F 0.213(2) -0.0795(13) 0.9793(11) 0.135(7) Uani 0.59(2) 1 d P A 1
F11 F 0.2955(17) 0.066(2) 0.9065(17) 0.106(7) Uani 0.59(2) 1 d P A 1
F12 F 0.288(2) -0.0136(18) 0.820(2) 0.168(10) Uani 0.59(2) 1 d P A 1
F13 F 0.129(3) -0.0683(15) 0.967(2) 0.143(12) Uani 0.41(2) 1 d P A 2
F14 F 0.092(3) 0.1161(17) 0.9565(12) 0.168(14) Uani 0.41(2) 1 d P A 2
F15 F 0.0065(17) 0.066(2) 0.8306(14) 0.101(6) Uani 0.41(2) 1 d P A 2
F16 F 0.6024(6) 0.0787(4) 0.6426(4) 0.122(2) Uani 1 1 d . . .
F17 F 0.4242(6) 0.1471(9) 0.6922(6) 0.101(3) Uani 0.672(9) 1 d P B 1
F18 F 0.7177(13) 0.065(2) 0.814(2) 0.238(11) Uani 0.672(9) 1 d P B 1
F19 F 0.5808(9) 0.0252(6) 0.8462(5) 0.165(3) Uani 1 1 d . B .
F20 F 0.5600(7) 0.1985(6) 0.8267(4) 0.144(3) Uani 1 1 d . B .
F21 F 0.7108(10) 0.2118(11) 0.6702(12) 0.083(5) Uani 0.328(9) 1 d P B 2
F22 F 0.7113(18) 0.1369(19) 0.7736(13) 0.119(10) Uani 0.328(9) 1 d P B 2
N1 N 0.3802(5) 0.6262(5) -0.0241(4) 0.0577(12) Uani 1 1 d . . .
N2 N 0.3552(5) 0.2403(4) 0.4215(4) 0.0585(12) Uani 1 1 d . B .
N3 N 0.8890(4) 0.1379(4) 0.5152(4) 0.0559(12) Uani 1 1 d . . .
N4 N 0.3098(5) 0.4840(7) 0.7274(6) 0.087(2) Uani 1 1 d . B .
O1 O 0.3145(5) 0.6389(5) -0.0994(3) 0.0766(13) Uani 1 1 d . B .
O2 O 0.4873(4) 0.6282(4) -0.0275(4) 0.0735(13) Uani 1 1 d . B .
O3 O 0.0173(3) 0.5347(3) 0.7374(3) 0.0426(7) Uani 1 1 d . . .
O4 O -0.0737(4) 0.7202(3) 0.6200(3) 0.0542(9) Uani 1 1 d . . .
O5 O 0.1258(3) 0.2852(3) 0.7480(2) 0.0392(7) Uani 1 1 d . A .
O6 O 0.1442(3) 0.1910(3) 0.6396(3) 0.0403(7) Uani 1 1 d . . .
O7 O 0.4343(8) 0.3621(6) 0.5627(7) 0.075(2) Uani 0.672(9) 1 d P B 1
O8 O 0.6304(6) 0.2918(7) 0.5553(7) 0.093(3) Uani 0.672(9) 1 d P . 1
O9 O 0.4003(12) 0.2441(18) 0.6525(16) 0.084(5) Uani 0.328(9) 1 d P B 2
O10 O 0.5079(13) 0.3733(11) 0.5599(10) 0.047(3) Uani 0.328(9) 1 d P . 2
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 0.0599(2) 0.03038(18) 0.0439(2) -0.01607(15) 0.00782(17) -0.00716(16)
Ag2 0.04337(19) 0.03394(17) 0.02812(16) -0.01278(13) 0.01290(13) -0.01178(14)
Ag3 0.0397(2) 0.0711(3) 0.0851(4) -0.0224(3) -0.0052(2) -0.0157(2)
Ag4 0.0484(2) 0.03472(18) 0.03647(19) -0.01614(15) 0.01496(15) -0.01022(15)
C1 0.028(2) 0.032(2) 0.029(2) -0.0120(17) 0.0076(16) -0.0076(16)
C2 0.028(2) 0.030(2) 0.034(2) -0.0123(17) 0.0067(17) -0.0085(16)
C3 0.033(2) 0.033(2) 0.034(2) -0.0131(18) 0.0115(17) -0.0113(17)
C4 0.033(2) 0.060(3) 0.037(2) -0.020(2) 0.0068(19) -0.016(2)
C5 0.036(2) 0.066(3) 0.050(3) -0.030(3) 0.022(2) -0.020(2)
C6 0.047(3) 0.046(3) 0.039(2) -0.021(2) 0.021(2) -0.020(2)
C7 0.045(3) 0.046(3) 0.029(2) -0.011(2) 0.0083(19) -0.008(2)
C8 0.034(2) 0.041(2) 0.034(2) -0.0113(19) 0.0100(18) -0.0066(19)
C18 0.055(3) 0.046(3) 0.045(3) -0.015(2) 0.010(2) 0.001(2)
C19 0.064(4) 0.069(4) 0.045(3) -0.015(3) 0.013(3) 0.009(3)
C20 0.067(4) 0.057(4) 0.070(4) -0.023(3) 0.029(3) -0.011(3)
C21 0.070(4) 0.052(3) 0.057(3) -0.023(3) 0.015(3) -0.015(3)
C22 0.058(3) 0.042(3) 0.057(3) -0.024(2) 0.006(3) -0.013(2)
C23 0.046(3) 0.035(2) 0.055(3) -0.019(2) 0.013(2) -0.005(2)
C24 0.048(4) 0.124(7) 0.102(6) -0.084(6) -0.015(4) -0.005(4)
C25 0.086(5) 0.113(6) 0.071(5) -0.046(5) -0.016(4) -0.020(5)
C26 0.046(3) 0.047(3) 0.031(2) -0.018(2) 0.010(2) -0.016(2)
C27 0.069(4) 0.057(3) 0.039(3) -0.026(2) 0.012(3) -0.009(3)
C28 0.160(9) 0.064(4) 0.051(4) -0.037(3) 0.011(5) -0.017(5)
C29 0.055(3) 0.034(2) 0.032(2) -0.0101(19) 0.010(2) -0.009(2)
C30 0.068(9) 0.045(6) 0.055(8) -0.018(5) 0.015(7) -0.019(6)
C31 0.24(4) 0.13(2) 0.081(14) 0.068(15) -0.079(18) -0.13(2)
C32 0.066(12) 0.031(7) 0.036(9) -0.012(6) 0.014(8) 0.006(8)
C33 0.12(2) 0.057(13) 0.074(16) 0.013(11) 0.059(18) -0.018(13)
C34 0.087(5) 0.051(4) 0.087(5) -0.034(4) -0.043(4) 0.007(4)
C35 0.040(5) 0.067(6) 0.057(5) -0.020(4) 0.005(4) -0.015(5)
C36 0.089(6) 0.081(5) 0.077(5) -0.021(4) -0.006(4) -0.016(5)
C37 0.059(13) 0.044(9) 0.059(11) -0.018(8) 0.017(10) 0.005(9)
F1 0.194(5) 0.065(2) 0.0334(18) -0.0212(17) -0.006(2) 0.025(3)
F2 0.091(3) 0.209(6) 0.112(4) -0.116(4) 0.064(3) -0.070(4)
F3 0.202(6) 0.082(3) 0.062(2) -0.054(2) 0.002(3) -0.013(3)
F4 0.306(9) 0.066(3) 0.063(3) -0.033(2) -0.018(4) 0.053(4)
F5 0.227(8) 0.239(8) 0.160(6) -0.148(6) 0.107(6) -0.182(7)
F6 0.31(2) 0.099(10) 0.093(10) -0.011(7) -0.004(13) -0.141(14)
F7 0.167(15) 0.062(7) 0.160(19) 0.000(9) 0.104(15) -0.005(8)
F8 0.57(7) 0.027(6) 0.044(8) -0.015(6) 0.09(2) 0.023(17)
F9 0.26(5) 0.062(9) 0.14(3) -0.019(13) -0.08(3) -0.043(19)
F10 0.218(17) 0.072(7) 0.063(6) 0.030(5) -0.018(9) -0.055(10)
F11 0.083(7) 0.133(17) 0.070(7) -0.006(8) -0.005(5) -0.038(8)
F12 0.218(17) 0.101(11) 0.140(17) -0.014(9) 0.080(13) -0.033(10)
F13 0.21(2) 0.042(6) 0.126(16) 0.005(8) 0.112(18) -0.025(12)
F14 0.36(4) 0.070(9) 0.046(8) -0.022(7) 0.078(13) -0.011(14)
F15 0.104(11) 0.146(16) 0.079(9) -0.041(10) 0.022(9) -0.087(11)
F16 0.199(6) 0.062(3) 0.085(3) -0.037(2) 0.004(3) 0.008(3)
F17 0.078(4) 0.123(7) 0.081(5) -0.003(4) 0.005(3) -0.060(5)
F18 0.091(9) 0.34(3) 0.32(3) -0.23(2) -0.008(13) 0.021(13)
F19 0.282(10) 0.099(4) 0.090(4) -0.003(3) 0.037(5) -0.073(5)
F20 0.236(8) 0.120(5) 0.091(4) -0.066(4) 0.023(4) -0.037(5)
F21 0.040(6) 0.066(8) 0.119(12) -0.020(7) 0.011(6) -0.010(5)
F22 0.080(11) 0.139(15) 0.068(8) 0.043(10) -0.064(8) -0.059(12)
N1 0.071(3) 0.065(3) 0.046(3) -0.027(2) 0.031(2) -0.027(3)
N2 0.059(3) 0.056(3) 0.058(3) -0.028(2) 0.019(2) -0.006(2)
N3 0.056(3) 0.043(2) 0.078(3) -0.032(2) 0.020(2) -0.017(2)
N4 0.051(3) 0.154(7) 0.082(4) -0.079(5) 0.000(3) -0.023(4)
O1 0.087(3) 0.107(4) 0.043(2) -0.036(2) 0.026(2) -0.031(3)
O2 0.069(3) 0.099(3) 0.071(3) -0.043(3) 0.049(2) -0.042(3)
O3 0.052(2) 0.0435(19) 0.0364(17) -0.0224(15) 0.0089(15) -0.0100(16)
O4 0.068(2) 0.046(2) 0.0394(19) -0.0180(16) 0.0111(17) -0.0007(18)
O5 0.0483(19) 0.0355(17) 0.0292(15) -0.0115(13) 0.0051(13) -0.0078(14)
O6 0.0494(19) 0.0359(17) 0.0361(17) -0.0154(14) 0.0078(14) -0.0122(14)
O7 0.056(5) 0.054(4) 0.105(6) -0.036(4) -0.015(4) 0.006(4)
O8 0.051(4) 0.074(5) 0.133(7) -0.019(5) 0.041(4) -0.027(4)
O9 0.032(7) 0.094(13) 0.117(14) -0.027(11) 0.017(7) -0.031(8)
O10 0.035(7) 0.047(7) 0.053(7) -0.013(5) 0.005(5) -0.014(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
Ag1 N3 2.176(5) 2_666 ?
Ag1 C1 2.228(4) . ?
Ag1 O4 2.504(4) . ?
Ag1 O6 2.562(3) 2_566 ?
Ag1 Ag2 2.7796(5) . ?
Ag1 Ag3 3.1004(6) . ?
Ag1 Ag4 3.3746(6) 2_566 ?
Ag2 C1 2.186(4) . ?
Ag2 O3 2.303(3) . ?
Ag2 O5 2.307(3) . ?
Ag2 Ag4 2.9083(5) . ?
Ag2 Ag2 3.1304(7) 2_566 ?
Ag2 Ag3 3.1946(6) . ?
Ag3 O8 2.172(7) 2_666 ?
Ag3 N4 2.255(7) . ?
Ag3 O7 2.297(6) . ?
Ag3 C1 2.462(4) . ?
Ag3 O10 2.586(14) . ?
Ag3 O10 2.594(13) 2_666 ?
Ag4 N2 2.265(5) . ?
Ag4 O6 2.364(3) . ?
Ag4 C1 2.448(4) . ?
Ag4 C2 2.588(4) . ?
Ag4 Ag1 3.3746(6) 2_566 ?
C1 C2 1.216(6) . ?
C2 C3 1.435(5) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.431(5) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C18 N2 1.137(7) . ?
C18 C19 1.449(8) . ?
C19 C20 1.567(9) . ?
C19 H9 0.9700 . ?
C19 H10 0.9700 . ?
C20 C21 1.490(8) . ?
C20 H11 0.9700 . ?
C20 H12 0.9700 . ?
C21 C22 1.512(8) . ?
C21 H13 0.9700 . ?
C21 H14 0.9700 . ?
C22 C23 1.457(7) . ?
C22 H15 0.9700 . ?
C22 H16 0.9700 . ?
C23 N3 1.129(7) . ?
C24 N4 1.140(11) . ?
C24 C25 1.445(12) . ?
C25 H17 0.9600 . ?
C25 H18 0.9600 . ?
C25 H19 0.9600 . ?
C26 O3 1.214(6) . ?
C26 O4 1.241(6) . ?
C26 C27 1.565(7) . ?
C27 F1 1.343(7) . ?
C27 F2 1.345(7) . ?
C27 C28 1.483(9) . ?
C28 F5 1.299(11) . ?
C28 F3 1.326(7) . ?
C28 F4 1.332(10) . ?
C29 O5 1.239(6) . ?
C29 O6 1.243(6) . ?
C29 C32 1.575(15) . ?
C29 C30 1.591(13) . ?
C30 F6 1.282(16) . ?
C30 C31 1.42(3) . ?
C30 F7 1.53(2) . ?
C31 F11 1.14(3) . ?
C31 F10 1.32(2) . ?
C31 F12 1.57(5) . ?
C32 F8 1.42(2) . ?
C32 C33 1.47(3) . ?
C32 F9 1.55(4) . ?
C33 F15 1.23(4) . ?
C33 F13 1.29(3) . ?
C33 F14 1.53(4) . ?
C34 O10 1.006(13) . ?
C34 O7 1.170(9) . ?
C34 O8 1.352(11) . ?
C34 C35 1.456(12) . ?
C34 C37 1.51(2) . ?
C34 O9 1.693(17) . ?
C35 F17 1.298(12) . ?
C35 F16 1.406(11) . ?
C35 C36 1.565(12) . ?
C36 F19 1.251(10) . ?
C36 F18 1.283(16) . ?
C36 F22 1.29(2) . ?
C36 F20 1.307(10) . ?
C36 C37 1.35(2) . ?
C37 F21 1.42(3) . ?
C37 F16 1.45(2) . ?
F18 F19 1.76(2) . ?
N1 O1 1.214(7) . ?
N1 O2 1.231(6) . ?
N3 Ag1 2.176(5) 2_666 ?
O6 Ag1 2.562(3) 2_566 ?
O8 Ag3 2.173(7) 2_666 ?
O10 Ag3 2.594(13) 2_666 ?
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 C1 139.02(16) 2_666 . ?
N3 Ag1 O4 86.37(16) 2_666 . ?
C1 Ag1 O4 126.09(13) . . ?
N3 Ag1 O6 103.30(15) 2_666 2_566 ?
C1 Ag1 O6 105.43(13) . 2_566 ?
O4 Ag1 O6 81.77(11) . 2_566 ?
N3 Ag1 Ag2 140.30(14) 2_666 . ?
C1 Ag1 Ag2 50.31(10) . . ?
O4 Ag1 Ag2 76.50(8) . . ?
O6 Ag1 Ag2 109.17(7) 2_566 . ?
N3 Ag1 Ag3 92.91(13) 2_666 . ?
C1 Ag1 Ag3 51.95(11) . . ?
O4 Ag1 Ag3 117.86(9) . . ?
O6 Ag1 Ag3 155.57(7) 2_566 . ?
Ag2 Ag1 Ag3 65.554(14) . . ?
N3 Ag1 Ag4 125.98(12) 2_666 2_566 ?
C1 Ag1 Ag4 94.93(11) . 2_566 ?
O4 Ag1 Ag4 53.23(10) . 2_566 ?
O6 Ag1 Ag4 44.36(7) 2_566 2_566 ?
Ag2 Ag1 Ag4 69.732(13) . 2_566 ?
Ag3 Ag1 Ag4 135.023(16) . 2_566 ?
C1 Ag2 O3 135.60(14) . . ?
C1 Ag2 O5 134.61(13) . . ?
O3 Ag2 O5 82.66(11) . . ?
C1 Ag2 Ag1 51.63(11) . . ?
O3 Ag2 Ag1 85.59(8) . . ?
O5 Ag2 Ag1 161.82(8) . . ?
C1 Ag2 Ag4 55.28(11) . . ?
O3 Ag2 Ag4 159.45(9) . . ?
O5 Ag2 Ag4 81.06(8) . . ?
Ag1 Ag2 Ag4 106.794(15) . . ?
C1 Ag2 Ag2 59.27(11) . 2_566 ?
O3 Ag2 Ag2 127.92(9) . 2_566 ?
O5 Ag2 Ag2 122.42(8) . 2_566 ?
Ag1 Ag2 Ag2 75.756(15) . 2_566 ?
Ag4 Ag2 Ag2 71.947(14) . 2_566 ?
C1 Ag2 Ag3 50.29(11) . . ?
O3 Ag2 Ag3 103.10(9) . . ?
O5 Ag2 Ag3 107.29(8) . . ?
Ag1 Ag2 Ag3 62.066(14) . . ?
Ag4 Ag2 Ag3 70.220(15) . . ?
Ag2 Ag2 Ag3 109.550(17) 2_566 . ?
O8 Ag3 N4 126.7(3) 2_666 . ?
O8 Ag3 O7 120.6(3) 2_666 . ?
N4 Ag3 O7 95.3(3) . . ?
O8 Ag3 C1 103.1(3) 2_666 . ?
N4 Ag3 C1 113.03(18) . . ?
O7 Ag3 C1 93.6(2) . . ?
O8 Ag3 O10 104.7(3) 2_666 . ?
N4 Ag3 O10 98.3(3) . . ?
O7 Ag3 O10 19.8(3) . . ?
C1 Ag3 O10 110.0(3) . . ?
O8 Ag3 O10 36.3(3) 2_666 2_666 ?
N4 Ag3 O10 129.7(3) . 2_666 ?
O7 Ag3 O10 85.5(3) . 2_666 ?
C1 Ag3 O10 117.2(3) . 2_666 ?
O10 Ag3 O10 68.5(5) . 2_666 ?
O8 Ag3 Ag1 82.65(19) 2_666 . ?
N4 Ag3 Ag1 95.67(16) . . ?
O7 Ag3 Ag1 138.4(2) . . ?
C1 Ag3 Ag1 45.44(10) . . ?
O10 Ag3 Ag1 155.3(3) . . ?
O10 Ag3 Ag1 116.4(3) 2_666 . ?
O8 Ag3 Ag2 134.7(2) 2_666 . ?
N4 Ag3 Ag2 70.03(15) . . ?
O7 Ag3 Ag2 95.0(3) . . ?
C1 Ag3 Ag2 43.09(9) . . ?
O10 Ag3 Ag2 114.4(3) . . ?
O10 Ag3 Ag2 160.2(3) 2_666 . ?
Ag1 Ag3 Ag2 52.380(12) . . ?
N2 Ag4 O6 110.15(15) . . ?
N2 Ag4 C1 127.38(16) . . ?
O6 Ag4 C1 122.35(12) . . ?
N2 Ag4 C2 100.37(16) . . ?
O6 Ag4 C2 147.58(12) . . ?
C1 Ag4 C2 27.77(13) . . ?
N2 Ag4 Ag2 170.24(14) . . ?
O6 Ag4 Ag2 76.39(8) . . ?
C1 Ag4 Ag2 47.21(9) . . ?
C2 Ag4 Ag2 74.92(9) . . ?
N2 Ag4 Ag1 119.39(14) . 2_566 ?
O6 Ag4 Ag1 49.26(8) . 2_566 ?
C1 Ag4 Ag1 94.12(10) . 2_566 ?
C2 Ag4 Ag1 106.00(9) . 2_566 ?
Ag2 Ag4 Ag1 70.344(12) . 2_566 ?
C2 C1 Ag2 159.5(4) . . ?
C2 C1 Ag1 122.2(3) . . ?
Ag2 C1 Ag1 78.06(13) . . ?
C2 C1 Ag4 82.5(3) . . ?
Ag2 C1 Ag4 77.51(13) . . ?
Ag1 C1 Ag4 155.16(19) . . ?
C2 C1 Ag3 98.5(3) . . ?
Ag2 C1 Ag3 86.62(14) . . ?
Ag1 C1 Ag3 82.61(14) . . ?
Ag4 C1 Ag3 91.52(14) . . ?
C1 C2 C3 175.9(4) . . ?
C1 C2 Ag4 69.7(3) . . ?
C3 C2 Ag4 114.3(3) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 119.7(2) . . ?
C8 C3 C2 120.3(2) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 120.5(3) . . ?
C5 C6 N1 119.4(3) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
N2 C18 C19 177.1(7) . . ?
C18 C19 C20 111.5(5) . . ?
C18 C19 H9 109.3 . . ?
C20 C19 H9 109.3 . . ?
C18 C19 H10 109.3 . . ?
C20 C19 H10 109.3 . . ?
H9 C19 H10 108.0 . . ?
C21 C20 C19 111.6(5) . . ?
C21 C20 H11 109.3 . . ?
C19 C20 H11 109.3 . . ?
C21 C20 H12 109.3 . . ?
C19 C20 H12 109.3 . . ?
H11 C20 H12 108.0 . . ?
C20 C21 C22 113.0(5) . . ?
C20 C21 H13 109.0 . . ?
C22 C21 H13 109.0 . . ?
C20 C21 H14 109.0 . . ?
C22 C21 H14 109.0 . . ?
H13 C21 H14 107.8 . . ?
C23 C22 C21 115.3(5) . . ?
C23 C22 H15 108.4 . . ?
C21 C22 H15 108.4 . . ?
C23 C22 H16 108.4 . . ?
C21 C22 H16 108.4 . . ?
H15 C22 H16 107.5 . . ?
N3 C23 C22 179.3(6) . . ?
N4 C24 C25 179.2(9) . . ?
C24 C25 H17 109.5 . . ?
C24 C25 H18 109.5 . . ?
H17 C25 H18 109.5 . . ?
C24 C25 H19 109.5 . . ?
H17 C25 H19 109.5 . . ?
H18 C25 H19 109.5 . . ?
O3 C26 O4 129.3(4) . . ?
O3 C26 C27 115.8(4) . . ?
O4 C26 C27 114.9(4) . . ?
F1 C27 F2 104.8(5) . . ?
F1 C27 C28 105.3(5) . . ?
F2 C27 C28 109.0(6) . . ?
F1 C27 C26 110.2(4) . . ?
F2 C27 C26 110.4(5) . . ?
C28 C27 C26 116.5(5) . . ?
F5 C28 F3 110.7(8) . . ?
F5 C28 F4 111.1(8) . . ?
F3 C28 F4 107.2(7) . . ?
F5 C28 C27 109.4(7) . . ?
F3 C28 C27 110.7(6) . . ?
F4 C28 C27 107.7(7) . . ?
O5 C29 O6 129.7(4) . . ?
O5 C29 C32 110.6(7) . . ?
O6 C29 C32 117.7(6) . . ?
O5 C29 C30 115.9(6) . . ?
O6 C29 C30 112.7(6) . . ?
C32 C29 C30 30.6(7) . . ?
F6 C30 C31 121.2(17) . . ?
F6 C30 F7 102(2) . . ?
C31 C30 F7 87(2) . . ?
F6 C30 C29 117.5(10) . . ?
C31 C30 C29 112.1(14) . . ?
F7 C30 C29 110.9(9) . . ?
F11 C31 F10 123(2) . . ?
F11 C31 C30 122.4(18) . . ?
F10 C31 C30 114.1(19) . . ?
F11 C31 F12 85(3) . . ?
F10 C31 F12 102(3) . . ?
C30 C31 F12 82(2) . . ?
F8 C32 C33 96(3) . . ?
F8 C32 F9 125(3) . . ?
C33 C32 F9 93(2) . . ?
F8 C32 C29 108.3(15) . . ?
C33 C32 C29 110.3(19) . . ?
F9 C32 C29 118.5(16) . . ?
F15 C33 F13 117(3) . . ?
F15 C33 C32 108(2) . . ?
F13 C33 C32 114(2) . . ?
F15 C33 F14 118(3) . . ?
F13 C33 F14 103(2) . . ?
C32 C33 F14 96(2) . . ?
O10 C34 O7 47.3(7) . . ?
O10 C34 O8 79.8(11) . . ?
O7 C34 O8 122.5(10) . . ?
O10 C34 C35 162.6(12) . . ?
O7 C34 C35 125.2(11) . . ?
O8 C34 C35 111.8(7) . . ?
O10 C34 C37 144.9(16) . . ?
O7 C34 C37 155.1(13) . . ?
O8 C34 C37 81.2(10) . . ?
C35 C34 C37 34.4(9) . . ?
O10 C34 O9 111.4(11) . . ?
O7 C34 O9 67.2(9) . . ?
O8 C34 O9 168.4(9) . . ?
C35 C34 O9 58.0(9) . . ?
C37 C34 O9 90.3(13) . . ?
F17 C35 F16 110.7(9) . . ?
F17 C35 C34 111.0(9) . . ?
F16 C35 C34 109.7(8) . . ?
F17 C35 C36 107.9(8) . . ?
F16 C35 C36 99.6(7) . . ?
C34 C35 C36 117.3(8) . . ?
F19 C36 F18 88.2(14) . . ?
F19 C36 F22 126.0(11) . . ?
F18 C36 F22 37.9(14) . . ?
F19 C36 F20 107.2(8) . . ?
F18 C36 F20 116.7(11) . . ?
F22 C36 F20 99.2(15) . . ?
F19 C36 C37 128.7(13) . . ?
F18 C36 C37 97.7(17) . . ?
F22 C36 C37 75.2(14) . . ?
F20 C36 C37 114.8(10) . . ?
F19 C36 C35 105.3(8) . . ?
F18 C36 C35 125.8(13) . . ?
F22 C36 C35 109.3(10) . . ?
F20 C36 C35 108.9(7) . . ?
C37 C36 C35 34.1(10) . . ?
C36 C37 F21 101.4(18) . . ?
C36 C37 F16 108.2(14) . . ?
F21 C37 F16 119.6(14) . . ?
C36 C37 C34 128.4(14) . . ?
F21 C37 C34 95.6(13) . . ?
F16 C37 C34 104.5(15) . . ?
C35 F16 C37 35.8(8) . . ?
C36 F18 F19 45.2(8) . . ?
C36 F19 F18 46.7(9) . . ?
O1 N1 O2 124.2(5) . . ?
O1 N1 C6 117.9(5) . . ?
O2 N1 C6 118.0(5) . . ?
C18 N2 Ag4 162.7(5) . . ?
C23 N3 Ag1 164.5(5) . 2_666 ?
C24 N4 Ag3 159.6(6) . . ?
C26 O3 Ag2 118.6(3) . . ?
C26 O4 Ag1 116.2(3) . . ?
C29 O5 Ag2 117.5(3) . . ?
C29 O6 Ag4 117.8(3) . . ?
C29 O6 Ag1 113.6(3) . 2_566 ?
Ag4 O6 Ag1 86.38(10) . 2_566 ?
C34 O7 Ag3 147.4(7) . . ?
C34 O8 Ag3 127.0(6) . 2_666 ?
C34 O10 Ag3 131.8(12) . . ?
C34 O10 Ag3 116.7(12) . 2_666 ?
Ag3 O10 Ag3 111.5(5) . 2_666 ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full 26.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 2.371
_refine_diff_density_min -2.483
_refine_diff_density_rms 0.104
#===END
data_729731
_database_code_depnum_ccdc_archive 'CCDC 729731'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 4'
_chemical_melting_point ?
_chemical_formula_moiety '3(Ag C8 H4 N O2), 7(Ag C2 F3 O2), 6(C2 H3 N)'
_chemical_formula_sum 'C50 H30 Ag10 F21 N9 O20'
_chemical_formula_weight 2554.53
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'
F F 0.0171 0.0103 '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 10.6784(7)
_cell_length_b 27.0460(17)
_cell_length_c 24.6768(16)
_cell_angle_alpha 90.00
_cell_angle_beta 90.818(2)
_cell_angle_gamma 90.00
_cell_volume 7126.1(8)
_cell_formula_units_Z 4
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 747
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Block
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.39
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.21
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.381
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 4848
_exptl_absorpt_coefficient_mu 2.812
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.4068
_exptl_absorpt_correction_T_max 0.5897
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 'BrukerAXS Kappa APEX CCD'
_diffrn_measurement_method 'Omega scan and Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 218558
_diffrn_reflns_av_R_equivalents 0.0384
_diffrn_reflns_av_sigmaI/netI 0.0138
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -32
_diffrn_reflns_limit_k_max 32
_diffrn_reflns_limit_l_min -29
_diffrn_reflns_limit_l_max 29
_diffrn_reflns_theta_min 1.51
_diffrn_reflns_theta_max 25.01
_reflns_number_total 12566
_reflns_number_gt 11034
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'BrukerAXS APEX2 Suite 2.1'
_computing_cell_refinement 'BrukerAXS APEX2 Suite 2.1'
_computing_data_reduction 'BrukerAXS APEX2 Suite 2.1'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BrukerAXS APEX2 Suite 2.1'
_computing_publication_material 'BrukerAXS APEX2 Suite 2.1'
_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^)+(0.0171P)^2^+27.6806P] 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 12566
_refine_ls_number_parameters 987
_refine_ls_number_restraints 12
_refine_ls_R_factor_all 0.0332
_refine_ls_R_factor_gt 0.0267
_refine_ls_wR_factor_ref 0.0598
_refine_ls_wR_factor_gt 0.0564
_refine_ls_goodness_of_fit_ref 1.059
_refine_ls_restrained_S_all 1.065
_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 0.21894(3) 0.899504(12) 0.142628(13) 0.02786(7) Uani 1 1 d . A .
Ag2 Ag 0.43576(3) 0.839068(12) 0.137369(13) 0.02947(8) Uani 1 1 d . A .
Ag3 Ag 0.64217(3) 0.891259(11) 0.196099(12) 0.02631(7) Uani 1 1 d . . .
Ag4 Ag 0.58972(3) 0.804491(12) 0.257915(13) 0.03065(8) Uani 1 1 d . A .
Ag5 Ag 0.85870(3) 0.833832(12) 0.234576(13) 0.03140(8) Uani 1 1 d . . .
Ag6 Ag 0.47326(3) 0.944954(12) 0.113562(13) 0.03105(8) Uani 1 1 d . A .
Ag7 Ag 0.07653(3) 0.805138(12) 0.165115(14) 0.03180(8) Uani 1 1 d . . .
Ag8 Ag 0.78539(4) 0.810793(14) 0.354023(14) 0.03954(9) Uani 1 1 d . . .
Ag9 Ag 0.28942(4) 0.835213(14) 0.239253(14) 0.04075(9) Uani 1 1 d . A .
Ag10 Ag -0.05611(3) 0.899115(15) 0.131163(16) 0.04574(10) Uani 1 1 d . . .
C1 C 0.0470(4) 0.87480(15) 0.20326(17) 0.0271(9) Uani 1 1 d . . .
C2 C 0.0513(4) 0.90161(15) 0.24296(18) 0.0279(9) Uani 1 1 d . . .
C3 C 0.0625(3) 0.93540(8) 0.28755(9) 0.0276(9) Uani 1 1 d G . .
C4 C 0.0521(3) 0.91946(7) 0.34084(10) 0.0311(9) Uani 1 1 d G . .
H4 H 0.0359 0.8864 0.3482 0.037 Uiso 1 1 calc R . .
C5 C 0.0659(3) 0.95299(10) 0.38320(8) 0.0363(10) Uani 1 1 d G . .
H5 H 0.0589 0.9423 0.4189 0.044 Uiso 1 1 calc R . .
C6 C 0.0901(3) 1.00246(9) 0.37226(9) 0.0341(10) Uani 1 1 d G . .
C7 C 0.1005(3) 1.01840(7) 0.31896(11) 0.0375(11) Uani 1 1 d G . .
H7 H 0.1167 1.0515 0.3116 0.045 Uiso 1 1 calc R . .
C8 C 0.0867(3) 0.98487(9) 0.27661(8) 0.0346(10) Uani 1 1 d G . .
H8 H 0.0937 0.9955 0.2409 0.041 Uiso 1 1 calc R . .
C9 C 0.4102(4) 0.89951(15) 0.19256(16) 0.0260(9) Uani 1 1 d . . .
C10 C 0.4123(4) 0.92864(15) 0.23049(17) 0.0264(9) Uani 1 1 d . . .
C11 C 0.4154(3) 0.96570(8) 0.27164(9) 0.0294(9) Uani 1 1 d G . .
C12 C 0.4075(3) 0.95289(7) 0.32604(10) 0.0345(10) Uani 1 1 d G . .
H12 H 0.3948 0.9201 0.3358 0.041 Uiso 1 1 calc R . .
C13 C 0.4187(3) 0.98910(10) 0.36578(8) 0.0383(11) Uani 1 1 d G . .
H13 H 0.4134 0.9805 0.4022 0.046 Uiso 1 1 calc R . .
C14 C 0.4378(3) 1.03812(9) 0.35114(10) 0.0370(11) Uani 1 1 d G . .
C15 C 0.4456(3) 1.05093(7) 0.29674(11) 0.0408(11) Uani 1 1 d G . .
H15 H 0.4584 1.0837 0.2869 0.049 Uiso 1 1 calc R . .
C16 C 0.4344(3) 1.01472(10) 0.25699(8) 0.0371(10) Uani 1 1 d G . .
H16 H 0.4397 1.0233 0.2206 0.045 Uiso 1 1 calc R . .
C17 C 0.7021(4) 0.86590(15) 0.28504(16) 0.0261(9) Uani 1 1 d . . .
C18 C 0.7148(4) 0.89557(15) 0.32166(16) 0.0262(9) Uani 1 1 d . . .
C19 C 0.7254(3) 0.93666(8) 0.35840(9) 0.0269(9) Uani 1 1 d G . .
C20 C 0.7040(3) 0.93083(8) 0.41345(10) 0.0382(11) Uani 1 1 d G . .
H20 H 0.6828 0.8999 0.4271 0.046 Uiso 1 1 calc R . .
C21 C 0.7142(3) 0.97117(11) 0.44813(8) 0.0433(12) Uani 1 1 d G . .
H21 H 0.6998 0.9673 0.4850 0.052 Uiso 1 1 calc R . .
C22 C 0.7459(3) 1.01735(9) 0.42775(10) 0.0422(12) Uani 1 1 d G . .
C23 C 0.7673(3) 1.02319(8) 0.37270(11) 0.0396(11) Uani 1 1 d G . .
H23 H 0.7885 1.0541 0.3591 0.048 Uiso 1 1 calc R . .
C24 C 0.7571(3) 0.98285(10) 0.33802(8) 0.0319(10) Uani 1 1 d G . .
H24 H 0.7714 0.9868 0.3012 0.038 Uiso 1 1 calc R . .
C25 C 0.6966(4) 0.82272(17) 0.09237(17) 0.0323(10) Uani 1 1 d . . .
C26 C 0.7801(5) 0.8035(2) 0.0463(2) 0.0497(14) Uani 1 1 d . . .
C27 C 0.2469(4) 0.83803(16) 0.03824(17) 0.0296(9) Uani 1 1 d . . .
C28 C 0.2093(5) 0.82115(18) -0.01954(18) 0.0386(11) Uani 1 1 d . . .
C29 C 0.4223(4) 0.73102(17) 0.19781(18) 0.0352(10) Uani 1 1 d . A .
C30 C 0.3832(6) 0.6778(2) 0.1831(2) 0.0545(15) Uani 1 1 d D . .
C31 C 0.7024(4) 1.00278(16) 0.17366(17) 0.0313(10) Uani 1 1 d . . .
C32 C 0.7598(5) 1.05331(19) 0.1889(2) 0.0444(12) Uani 1 1 d . . .
C33 C 1.0619(4) 0.76105(18) 0.2907(2) 0.0380(11) Uani 1 1 d . . .
C34 C 1.0870(6) 0.7198(2) 0.3318(3) 0.0610(16) Uani 1 1 d . . .
C35 C 0.2254(4) 1.01397(17) 0.1245(2) 0.0399(11) Uani 1 1 d . B .
C36 C 0.1604(6) 1.0662(3) 0.1242(5) 0.125(4) Uani 1 1 d D . .
C37 C 0.3576(5) 0.81663(17) 0.35263(19) 0.0376(11) Uani 1 1 d . A .
C38 C 0.3525(7) 0.8157(3) 0.4142(3) 0.0690(18) Uani 1 1 d . . .
C39 C 0.9395(5) 0.8122(2) 0.4704(2) 0.0504(13) Uani 1 1 d . . .
C40 C 1.0130(7) 0.7996(4) 0.5190(3) 0.100(3) Uani 1 1 d . . .
H25 H 1.0065 0.8258 0.5451 0.150 Uiso 1 1 calc R . .
H26 H 1.0991 0.7952 0.5095 0.150 Uiso 1 1 calc R . .
H27 H 0.9815 0.7695 0.5343 0.150 Uiso 1 1 calc R . .
C41 C 0.6183(5) 0.70939(19) 0.3423(2) 0.0431(12) Uani 1 1 d . . .
C42 C 0.5104(5) 0.67687(19) 0.3446(2) 0.0544(15) Uani 1 1 d . . .
H28 H 0.4910 0.6702 0.3818 0.082 Uiso 1 1 calc R . .
H29 H 0.5289 0.6464 0.3264 0.082 Uiso 1 1 calc R . .
H30 H 0.4399 0.6925 0.3271 0.082 Uiso 1 1 calc R . .
C43 C 0.8044(5) 0.7208(2) 0.1806(3) 0.0543(14) Uani 1 1 d . . .
C44 C 0.7670(8) 0.6697(3) 0.1693(5) 0.151(5) Uani 1 1 d . . .
H31 H 0.8375 0.6481 0.1748 0.226 Uiso 1 1 calc R . .
H32 H 0.7380 0.6671 0.1324 0.226 Uiso 1 1 calc R . .
H33 H 0.7009 0.6603 0.1931 0.226 Uiso 1 1 calc R . .
C45 C 0.1087(4) 0.71893(17) 0.07410(19) 0.0371(11) Uani 1 1 d . . .
C46 C 0.1328(6) 0.6821(2) 0.0325(2) 0.0616(16) Uani 1 1 d . . .
H34 H 0.0577 0.6636 0.0252 0.092 Uiso 1 1 calc R . .
H35 H 0.1977 0.6601 0.0450 0.092 Uiso 1 1 calc R . .
H36 H 0.1590 0.6983 0.0000 0.092 Uiso 1 1 calc R . .
C47 C 0.5117(4) 0.90762(18) -0.0146(2) 0.0399(11) Uani 1 1 d . . .
C48 C 0.5131(5) 0.8893(2) -0.0699(2) 0.0517(14) Uani 1 1 d . . .
H37 H 0.4324 0.8758 -0.0792 0.078 Uiso 1 1 calc R . .
H38 H 0.5756 0.8639 -0.0730 0.078 Uiso 1 1 calc R . .
H39 H 0.5320 0.9159 -0.0942 0.078 Uiso 1 1 calc R . .
C49 C -0.1536(5) 0.9835(2) 0.0459(2) 0.0458(12) Uani 1 1 d . . .
C50 C -0.2123(7) 1.0235(2) 0.0157(2) 0.076(2) Uani 1 1 d . . .
H40 H -0.1491 1.0424 -0.0023 0.114 Uiso 1 1 calc R . .
H41 H -0.2572 1.0444 0.0400 0.114 Uiso 1 1 calc R . .
H42 H -0.2694 1.0100 -0.0109 0.114 Uiso 1 1 calc R . .
F1 F 0.7982(3) 0.75483(14) 0.05017(15) 0.0732(10) Uani 1 1 d . . .
F2 F 0.7250(4) 0.81162(18) -0.00112(13) 0.0875(13) Uani 1 1 d . . .
F3 F 0.8925(3) 0.82324(17) 0.04625(16) 0.0847(13) Uani 1 1 d . . .
F4 F 0.1041(4) 0.79713(16) -0.02071(12) 0.0802(12) Uani 1 1 d . . .
F5 F 0.2057(4) 0.85688(12) -0.05407(12) 0.0761(12) Uani 1 1 d . . .
F6 F 0.2919(4) 0.78950(18) -0.04003(15) 0.0989(15) Uani 1 1 d . . .
F7 F 0.4522(16) 0.6447(3) 0.2050(10) 0.088(8) Uani 0.47(3) 1 d PD A 1
F8 F 0.2684(12) 0.6692(5) 0.1916(13) 0.116(11) Uani 0.47(3) 1 d PD A 1
F9 F 0.396(3) 0.6738(6) 0.1300(5) 0.136(13) Uani 0.47(3) 1 d PD A 1
F10 F 0.7874(4) 1.08032(14) 0.14790(15) 0.0882(14) Uani 1 1 d . . .
F11 F 0.8571(4) 1.05134(14) 0.22034(19) 0.1083(18) Uani 1 1 d . . .
F12 F 0.6788(5) 1.07973(18) 0.2162(3) 0.150(3) Uani 1 1 d . . .
F13 F 1.0386(6) 0.72808(19) 0.37931(18) 0.132(2) Uani 1 1 d . . .
F14 F 1.0362(6) 0.67866(17) 0.3161(2) 0.136(2) Uani 1 1 d . . .
F15 F 1.2038(4) 0.7101(2) 0.3389(2) 0.120(2) Uani 1 1 d . . .
F16 F 0.2220(9) 1.0957(4) 0.1516(4) 0.098(3) Uiso 0.536(8) 1 d P B 1
F17 F 0.1803(9) 1.0846(4) 0.0696(4) 0.104(3) Uiso 0.536(8) 1 d P B 1
F18 F 0.0446(12) 1.0626(5) 0.1336(6) 0.150(5) Uiso 0.536(8) 1 d P B 1
F19 F 0.3973(6) 0.77478(19) 0.43561(18) 0.1207(18) Uani 1 1 d . . .
F20 F 0.2398(6) 0.8216(3) 0.43348(19) 0.148(2) Uani 1 1 d . . .
F21 F 0.4156(6) 0.8540(2) 0.43481(19) 0.130(2) Uani 1 1 d . . .
F22 F 0.2920(17) 0.6723(4) 0.1522(10) 0.106(8) Uani 0.53(3) 1 d P A 2
F23 F 0.4749(10) 0.6520(5) 0.1628(11) 0.110(8) Uani 0.53(3) 1 d P A 2
F24 F 0.354(3) 0.6525(5) 0.2282(4) 0.125(10) Uani 0.53(3) 1 d P A 2
F25 F 0.0430(7) 1.0628(3) 0.0991(3) 0.060(2) Uiso 0.464(8) 1 d PD B 2
F26 F 0.1147(8) 1.0744(3) 0.1784(3) 0.078(3) Uiso 0.464(8) 1 d PD B 2
F27 F 0.2046(9) 1.1010(4) 0.1091(5) 0.091(3) Uiso 0.464(8) 1 d PD B 2
N1 N 0.1047(4) 1.03742(15) 0.41593(17) 0.0433(10) Uani 1 1 d . . .
N2 N 0.4586(4) 1.07491(17) 0.39227(19) 0.0496(11) Uani 1 1 d . . .
N3 N 0.7582(5) 1.05894(18) 0.4642(2) 0.0613(14) Uani 1 1 d . . .
N4 N 0.8816(4) 0.82087(17) 0.43341(17) 0.0517(11) Uani 1 1 d . . .
N5 N 0.7008(4) 0.73522(16) 0.34161(19) 0.0515(12) Uani 1 1 d . . .
N6 N 0.8322(4) 0.75936(16) 0.18883(18) 0.0461(10) Uani 1 1 d . . .
N7 N 0.0911(4) 0.74767(14) 0.10607(16) 0.0382(9) Uani 1 1 d . . .
N8 N 0.5088(4) 0.92210(17) 0.02829(17) 0.0471(10) Uani 1 1 d . . .
N9 N -0.1095(4) 0.95259(17) 0.06986(18) 0.0503(11) Uani 1 1 d . . .
O1 O 0.0508(4) 1.02929(16) 0.45801(16) 0.0667(12) Uani 1 1 d . . .
O2 O 0.1724(4) 1.07349(15) 0.40813(17) 0.0653(11) Uani 1 1 d . . .
O3 O 0.4558(4) 1.06230(15) 0.43977(16) 0.0639(11) Uani 1 1 d . . .
O4 O 0.4798(5) 1.11736(15) 0.37740(18) 0.0743(13) Uani 1 1 d . . .
O5 O 0.7391(5) 1.05226(17) 0.51245(17) 0.0772(14) Uani 1 1 d . . .
O6 O 0.7882(6) 1.09847(17) 0.4447(2) 0.0947(18) Uani 1 1 d . . .
O7 O 0.7368(3) 0.85951(11) 0.11810(12) 0.0337(7) Uani 1 1 d . . .
O8 O 0.5983(3) 0.79985(12) 0.09795(14) 0.0424(8) Uani 1 1 d . . .
O9 O 0.1855(3) 0.87381(12) 0.05500(12) 0.0399(8) Uani 1 1 d . . .
O10 O 0.3315(3) 0.81399(12) 0.05960(13) 0.0420(8) Uani 1 1 d . . .
O11 O 0.5216(3) 0.73408(12) 0.22513(14) 0.0430(8) Uani 1 1 d . . .
O12 O 0.3521(3) 0.76389(12) 0.18068(14) 0.0447(8) Uani 1 1 d . . .
O13 O 0.6213(3) 1.00529(12) 0.13774(13) 0.0408(8) Uani 1 1 d . . .
O14 O 0.7424(3) 0.96709(12) 0.20009(13) 0.0403(8) Uani 1 1 d . . .
O15 O 0.9793(3) 0.79115(13) 0.30322(14) 0.0449(8) Uani 1 1 d . . .
O16 O 1.1273(4) 0.75950(14) 0.24979(14) 0.0528(9) Uani 1 1 d . . .
O17 O 0.1591(3) 0.98113(12) 0.14294(15) 0.0473(9) Uani 1 1 d . . .
O18 O 0.3324(3) 1.01227(12) 0.10686(15) 0.0470(9) Uani 1 1 d . . .
O19 O 0.4472(4) 0.79651(19) 0.3325(2) 0.0899(17) Uani 1 1 d . . .
O20 O 0.2713(3) 0.83846(14) 0.32999(15) 0.0532(9) 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 0.02321(15) 0.02839(16) 0.03192(17) 0.00027(13) -0.00176(13) 0.00105(12)
Ag2 0.02657(16) 0.02775(16) 0.03407(18) -0.00908(13) 0.00019(13) 0.00143(13)
Ag3 0.02576(16) 0.02725(16) 0.02578(16) 0.00035(12) -0.00458(12) 0.00065(12)
Ag4 0.03115(17) 0.02871(17) 0.03195(17) 0.00202(13) -0.00445(13) -0.00868(13)
Ag5 0.02460(16) 0.03694(18) 0.03276(18) 0.00641(14) 0.00340(13) 0.00618(13)
Ag6 0.02975(17) 0.03356(18) 0.02979(17) 0.00213(14) -0.00078(13) 0.00089(13)
Ag7 0.03245(17) 0.02740(17) 0.03562(18) -0.00228(14) 0.00258(14) -0.00240(13)
Ag8 0.0453(2) 0.0422(2) 0.03098(18) 0.00756(15) -0.00421(15) -0.00636(16)
Ag9 0.0450(2) 0.0455(2) 0.03181(19) 0.00967(16) 0.00097(15) 0.00118(16)
Ag10 0.02866(18) 0.0581(2) 0.0501(2) 0.02319(19) -0.01123(16) -0.00378(17)
C1 0.026(2) 0.026(2) 0.029(2) 0.0033(18) 0.0007(17) -0.0003(17)
C2 0.019(2) 0.028(2) 0.037(2) 0.0067(19) 0.0029(17) 0.0001(16)
C3 0.022(2) 0.029(2) 0.032(2) -0.0011(18) 0.0014(17) 0.0025(17)
C4 0.028(2) 0.028(2) 0.038(2) 0.0035(19) -0.0015(18) -0.0039(18)
C5 0.037(2) 0.042(3) 0.030(2) 0.005(2) -0.0033(19) 0.000(2)
C6 0.031(2) 0.035(2) 0.036(2) -0.004(2) -0.0047(19) 0.0017(19)
C7 0.046(3) 0.024(2) 0.042(3) 0.0009(19) 0.002(2) 0.003(2)
C8 0.042(3) 0.029(2) 0.033(2) 0.0028(19) 0.005(2) 0.0056(19)
C9 0.024(2) 0.028(2) 0.025(2) -0.0010(18) -0.0024(16) 0.0019(17)
C10 0.0184(19) 0.029(2) 0.032(2) -0.0006(18) -0.0017(16) 0.0018(16)
C11 0.023(2) 0.031(2) 0.034(2) -0.0083(18) -0.0024(17) 0.0021(17)
C12 0.040(3) 0.027(2) 0.037(3) -0.0060(19) -0.002(2) 0.0028(19)
C13 0.037(3) 0.046(3) 0.031(2) -0.009(2) -0.001(2) 0.004(2)
C14 0.031(2) 0.038(3) 0.043(3) -0.019(2) 0.004(2) -0.003(2)
C15 0.044(3) 0.033(3) 0.045(3) -0.010(2) 0.011(2) -0.005(2)
C16 0.038(3) 0.038(3) 0.035(2) -0.006(2) 0.005(2) -0.001(2)
C17 0.025(2) 0.029(2) 0.025(2) 0.0012(18) -0.0039(16) 0.0008(17)
C18 0.023(2) 0.032(2) 0.024(2) 0.0042(18) -0.0012(16) -0.0007(17)
C19 0.023(2) 0.031(2) 0.026(2) -0.0032(17) -0.0039(16) 0.0014(17)
C20 0.049(3) 0.034(2) 0.032(2) -0.001(2) 0.000(2) 0.000(2)
C21 0.057(3) 0.050(3) 0.024(2) -0.008(2) -0.005(2) 0.009(2)
C22 0.051(3) 0.038(3) 0.037(3) -0.013(2) -0.015(2) 0.010(2)
C23 0.044(3) 0.028(2) 0.047(3) -0.004(2) -0.010(2) 0.001(2)
C24 0.036(2) 0.033(2) 0.026(2) -0.0017(18) -0.0053(18) 0.0020(19)
C25 0.027(2) 0.042(3) 0.028(2) -0.006(2) -0.0043(18) 0.010(2)
C26 0.032(3) 0.077(4) 0.040(3) -0.020(3) 0.000(2) 0.010(3)
C27 0.035(2) 0.028(2) 0.025(2) 0.0020(18) 0.0008(18) -0.0108(19)
C28 0.048(3) 0.042(3) 0.026(2) 0.002(2) -0.002(2) -0.010(2)
C29 0.042(3) 0.032(2) 0.031(2) 0.0037(19) -0.002(2) -0.011(2)
C30 0.060(4) 0.038(3) 0.065(4) -0.007(3) -0.023(3) -0.008(3)
C31 0.033(2) 0.032(2) 0.029(2) 0.0042(19) 0.0044(19) -0.0059(19)
C32 0.050(3) 0.040(3) 0.043(3) 0.005(2) -0.006(2) -0.016(2)
C33 0.029(2) 0.041(3) 0.043(3) 0.015(2) -0.003(2) 0.000(2)
C34 0.058(4) 0.056(4) 0.069(4) 0.030(3) 0.013(3) 0.015(3)
C35 0.033(3) 0.031(2) 0.056(3) 0.001(2) 0.007(2) 0.002(2)
C36 0.038(4) 0.064(5) 0.276(13) 0.032(6) 0.090(6) -0.005(3)
C37 0.042(3) 0.033(2) 0.038(3) 0.007(2) 0.006(2) -0.002(2)
C38 0.078(5) 0.076(5) 0.053(4) 0.011(3) -0.012(3) -0.003(4)
C39 0.050(3) 0.058(3) 0.043(3) 0.005(3) -0.004(3) -0.001(3)
C40 0.080(5) 0.150(8) 0.071(5) 0.040(5) -0.029(4) -0.003(5)
C41 0.046(3) 0.038(3) 0.045(3) 0.015(2) -0.015(2) 0.001(2)
C42 0.053(3) 0.040(3) 0.070(4) 0.020(3) -0.015(3) -0.016(2)
C43 0.038(3) 0.047(3) 0.079(4) -0.014(3) 0.011(3) 0.001(2)
C44 0.093(6) 0.054(5) 0.306(16) -0.077(7) 0.058(8) -0.021(4)
C45 0.043(3) 0.032(3) 0.037(3) 0.005(2) 0.005(2) -0.005(2)
C46 0.099(5) 0.045(3) 0.042(3) -0.006(3) 0.023(3) -0.006(3)
C47 0.038(3) 0.039(3) 0.042(3) 0.002(2) 0.009(2) -0.003(2)
C48 0.060(3) 0.054(3) 0.041(3) -0.011(2) 0.013(3) -0.014(3)
C49 0.054(3) 0.047(3) 0.037(3) 0.006(2) -0.006(2) -0.001(3)
C50 0.119(6) 0.060(4) 0.050(4) 0.009(3) -0.020(4) 0.030(4)
F1 0.070(2) 0.078(3) 0.071(2) -0.0301(19) 0.0083(18) 0.0297(19)
F2 0.086(3) 0.144(4) 0.0324(17) -0.010(2) -0.0008(17) 0.047(3)
F3 0.046(2) 0.125(3) 0.084(3) -0.039(2) 0.0317(18) -0.008(2)
F4 0.085(3) 0.118(3) 0.0372(17) -0.0111(19) -0.0066(17) -0.064(2)
F5 0.141(4) 0.056(2) 0.0305(16) 0.0112(15) -0.0186(19) -0.029(2)
F6 0.113(3) 0.130(4) 0.053(2) -0.044(2) -0.020(2) 0.056(3)
F7 0.100(13) 0.024(4) 0.137(17) 0.001(7) -0.058(12) -0.012(5)
F8 0.074(9) 0.066(7) 0.21(3) -0.030(13) 0.013(13) -0.050(7)
F9 0.25(3) 0.083(10) 0.072(8) -0.044(7) 0.008(12) -0.057(16)
F10 0.123(3) 0.072(2) 0.069(2) 0.033(2) -0.027(2) -0.063(2)
F11 0.133(4) 0.065(2) 0.125(4) 0.035(2) -0.089(3) -0.054(2)
F12 0.134(4) 0.083(3) 0.237(7) -0.096(4) 0.092(5) -0.054(3)
F13 0.190(5) 0.128(4) 0.080(3) 0.069(3) 0.055(3) 0.089(4)
F14 0.186(6) 0.061(3) 0.160(5) 0.051(3) -0.034(4) -0.040(3)
F15 0.071(3) 0.144(4) 0.143(4) 0.095(4) 0.000(3) 0.047(3)
F19 0.177(5) 0.116(4) 0.068(3) 0.051(3) -0.010(3) 0.020(4)
F20 0.141(5) 0.241(7) 0.062(3) 0.005(4) 0.053(3) 0.020(5)
F21 0.190(6) 0.125(4) 0.075(3) -0.017(3) -0.050(3) -0.018(4)
F22 0.103(13) 0.054(5) 0.157(16) -0.024(9) -0.098(11) 0.000(7)
F23 0.083(7) 0.061(8) 0.19(2) -0.054(11) -0.014(10) 0.009(5)
F24 0.22(3) 0.069(8) 0.085(7) 0.021(6) -0.021(10) -0.095(13)
N1 0.050(3) 0.039(2) 0.040(2) -0.0071(19) -0.005(2) 0.001(2)
N2 0.049(3) 0.049(3) 0.051(3) -0.022(2) 0.012(2) -0.005(2)
N3 0.081(4) 0.043(3) 0.059(3) -0.022(2) -0.023(3) 0.016(3)
N4 0.060(3) 0.057(3) 0.038(2) 0.004(2) -0.014(2) 0.002(2)
N5 0.047(3) 0.044(2) 0.064(3) 0.021(2) -0.017(2) -0.012(2)
N6 0.042(2) 0.041(3) 0.056(3) -0.007(2) 0.001(2) -0.0041(19)
N7 0.038(2) 0.033(2) 0.043(2) -0.0026(19) -0.0011(18) -0.0001(17)
N8 0.049(3) 0.057(3) 0.035(2) -0.003(2) 0.0059(19) 0.004(2)
N9 0.045(3) 0.052(3) 0.054(3) 0.020(2) -0.005(2) 0.002(2)
O1 0.085(3) 0.074(3) 0.041(2) -0.016(2) 0.007(2) -0.014(2)
O2 0.087(3) 0.046(2) 0.063(3) -0.0146(19) 0.000(2) -0.015(2)
O3 0.083(3) 0.063(3) 0.045(2) -0.023(2) -0.004(2) 0.002(2)
O4 0.106(4) 0.049(3) 0.069(3) -0.028(2) 0.024(3) -0.028(2)
O5 0.110(4) 0.078(3) 0.042(2) -0.031(2) -0.018(2) 0.021(3)
O6 0.160(5) 0.041(3) 0.082(3) -0.024(2) -0.023(3) -0.002(3)
O7 0.0289(16) 0.0411(18) 0.0313(16) -0.0049(14) 0.0047(13) -0.0027(13)
O8 0.0263(17) 0.0446(19) 0.056(2) -0.0227(16) 0.0038(15) 0.0002(14)
O9 0.0464(19) 0.0434(19) 0.0297(17) -0.0009(14) -0.0081(14) 0.0042(16)
O10 0.0452(19) 0.0422(19) 0.0382(18) -0.0088(15) -0.0141(15) 0.0031(16)
O11 0.048(2) 0.0314(17) 0.049(2) 0.0014(15) -0.0150(16) -0.0097(15)
O12 0.0417(19) 0.0393(19) 0.053(2) 0.0151(16) -0.0085(16) -0.0088(16)
O13 0.0384(18) 0.0403(19) 0.0434(19) 0.0061(15) -0.0124(15) -0.0066(15)
O14 0.0457(19) 0.0346(18) 0.0403(18) 0.0099(15) -0.0111(15) -0.0129(15)
O15 0.0372(18) 0.052(2) 0.045(2) 0.0217(16) 0.0038(15) 0.0109(16)
O16 0.060(2) 0.053(2) 0.046(2) 0.0173(17) 0.0119(18) 0.0213(18)
O17 0.0392(19) 0.0295(17) 0.074(3) 0.0074(17) 0.0160(17) 0.0059(15)
O18 0.0342(19) 0.0354(18) 0.072(2) 0.0109(17) 0.0128(17) 0.0072(14)
O19 0.068(3) 0.103(4) 0.100(4) 0.048(3) 0.052(3) 0.036(3)
O20 0.053(2) 0.061(2) 0.046(2) 0.0081(18) -0.0016(17) 0.0158(19)
_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 O9 2.294(3) . ?
Ag1 O17 2.298(3) . ?
Ag1 C9 2.370(4) . ?
Ag1 C1 2.476(4) . ?
Ag1 Ag2 2.8386(5) . ?
Ag1 Ag10 2.9466(5) . ?
Ag1 Ag7 3.0263(5) . ?
Ag1 Ag9 3.0371(5) . ?
Ag1 Ag6 3.0752(5) . ?
Ag2 C9 2.148(4) . ?
Ag2 O8 2.265(3) . ?
Ag2 O10 2.307(3) . ?
Ag2 O12 2.470(3) . ?
Ag2 Ag6 2.9519(5) . ?
Ag2 Ag3 2.9766(5) . ?
Ag2 Ag9 2.9810(5) . ?
Ag3 O14 2.315(3) . ?
Ag3 O7 2.349(3) . ?
Ag3 C17 2.379(4) . ?
Ag3 C9 2.488(4) . ?
Ag3 Ag4 2.8587(5) . ?
Ag3 Ag5 2.9321(5) . ?
Ag3 Ag6 3.0668(5) . ?
Ag4 C17 2.150(4) . ?
Ag4 O11 2.189(3) . ?
Ag4 O19 2.414(4) . ?
Ag4 Ag5 3.0428(5) . ?
Ag4 Ag8 3.1429(5) . ?
Ag4 Ag9 3.3382(5) . ?
Ag5 C17 2.271(4) . ?
Ag5 N6 2.324(4) . ?
Ag5 O15 2.408(3) . ?
Ag5 C1 2.432(4) 1_655 ?
Ag5 Ag7 3.0107(5) 1_655 ?
Ag5 Ag8 3.1233(5) . ?
Ag5 Ag10 3.2441(5) 1_655 ?
Ag6 N8 2.231(4) . ?
Ag6 O13 2.344(3) . ?
Ag6 O18 2.366(3) . ?
Ag6 C9 2.409(4) . ?
Ag7 C1 2.132(4) . ?
Ag7 N7 2.138(4) . ?
Ag7 O16 2.480(3) 1_455 ?
Ag7 Ag9 3.0096(5) . ?
Ag7 Ag5 3.0107(5) 1_455 ?
Ag7 Ag10 3.0223(5) . ?
Ag8 N4 2.216(4) . ?
Ag8 N5 2.254(4) . ?
Ag8 C17 2.422(4) . ?
Ag8 O15 2.493(3) . ?
Ag8 C18 2.539(4) . ?
Ag9 O20 2.252(4) . ?
Ag9 C9 2.461(4) . ?
Ag9 O12 2.507(4) . ?
Ag10 N9 2.164(4) . ?
Ag10 C1 2.181(4) . ?
Ag10 O7 2.474(3) 1_455 ?
Ag10 Ag5 3.2440(5) 1_455 ?
C1 C2 1.219(6) . ?
C1 Ag5 2.432(4) 1_455 ?
C2 C3 1.434(5) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.441(4) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.223(6) . ?
C10 C11 1.427(4) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 N2 1.437(4) . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.215(6) . ?
C18 C19 1.438(5) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 N3 1.446(5) . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O8 1.228(5) . ?
C25 O7 1.253(5) . ?
C25 C26 1.545(6) . ?
C26 F3 1.313(6) . ?
C26 F2 1.321(6) . ?
C26 F1 1.333(7) . ?
C27 O10 1.226(5) . ?
C27 O9 1.244(5) . ?
C27 C28 1.545(6) . ?
C28 F5 1.289(5) . ?
C28 F4 1.297(6) . ?
C28 F6 1.334(6) . ?
C29 O12 1.234(6) . ?
C29 O11 1.251(5) . ?
C29 C30 1.541(7) . ?
C30 F22 1.237(11) . ?
C30 F8 1.269(11) . ?
C30 F7 1.275(11) . ?
C30 F23 1.308(13) . ?
C30 F9 1.324(11) . ?
C30 F24 1.347(11) . ?
C31 O13 1.232(5) . ?
C31 O14 1.238(5) . ?
C31 C32 1.542(6) . ?
C32 F10 1.286(6) . ?
C32 F11 1.289(6) . ?
C32 F12 1.315(7) . ?
C33 O16 1.236(6) . ?
C33 O15 1.243(6) . ?
C33 C34 1.529(7) . ?
C34 F15 1.284(7) . ?
C34 F14 1.294(8) . ?
C34 F13 1.308(7) . ?
C35 O17 1.227(6) . ?
C35 O18 1.229(5) . ?
C35 C36 1.573(8) . ?
C36 F27 1.121(10) . ?
C36 F16 1.230(12) . ?
C36 F18 1.265(14) . ?
C36 F25 1.394(10) . ?
C36 F26 1.447(11) . ?
C36 F17 1.456(13) . ?
C37 O19 1.213(6) . ?
C37 O20 1.223(6) . ?
C37 C38 1.522(8) . ?
C38 F20 1.309(8) . ?
C38 F19 1.313(8) . ?
C38 F21 1.332(8) . ?
C39 N4 1.121(6) . ?
C39 C40 1.464(8) . ?
C40 H25 0.9600 . ?
C40 H26 0.9600 . ?
C40 H27 0.9600 . ?
C41 N5 1.125(6) . ?
C41 C42 1.451(7) . ?
C42 H28 0.9600 . ?
C42 H29 0.9600 . ?
C42 H30 0.9600 . ?
C43 N6 1.103(7) . ?
C43 C44 1.464(9) . ?
C44 H31 0.9600 . ?
C44 H32 0.9600 . ?
C44 H33 0.9600 . ?
C45 N7 1.125(6) . ?
C45 C46 1.455(7) . ?
C46 H34 0.9600 . ?
C46 H35 0.9600 . ?
C46 H36 0.9600 . ?
C47 N8 1.130(6) . ?
C47 C48 1.453(7) . ?
C48 H37 0.9600 . ?
C48 H38 0.9600 . ?
C48 H39 0.9600 . ?
C49 N9 1.124(6) . ?
C49 C50 1.450(7) . ?
C50 H40 0.9600 . ?
C50 H41 0.9600 . ?
C50 H42 0.9600 . ?
N1 O1 1.215(5) . ?
N1 O2 1.231(6) . ?
N2 O3 1.222(6) . ?
N2 O4 1.227(6) . ?
N3 O6 1.217(7) . ?
N3 O5 1.223(6) . ?
O7 Ag10 2.474(3) 1_655 ?
O16 Ag7 2.480(3) 1_655 ?
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
O9 Ag1 O17 104.75(13) . . ?
O9 Ag1 C9 127.70(13) . . ?
O17 Ag1 C9 103.63(14) . . ?
O9 Ag1 C1 112.39(13) . . ?
O17 Ag1 C1 92.78(13) . . ?
C9 Ag1 C1 109.06(14) . . ?
O9 Ag1 Ag2 84.19(8) . . ?
O17 Ag1 Ag2 141.28(8) . . ?
C9 Ag1 Ag2 47.66(10) . . ?
C1 Ag1 Ag2 118.97(9) . . ?
O9 Ag1 Ag10 76.51(8) . . ?
O17 Ag1 Ag10 74.16(9) . . ?
C9 Ag1 Ag10 154.19(10) . . ?
C1 Ag1 Ag10 46.42(10) . . ?
Ag2 Ag1 Ag10 143.714(16) . . ?
O9 Ag1 Ag7 81.11(8) . . ?
O17 Ag1 Ag7 131.99(8) . . ?
C9 Ag1 Ag7 109.65(10) . . ?
C1 Ag1 Ag7 44.19(10) . . ?
Ag2 Ag1 Ag7 86.278(13) . . ?
Ag10 Ag1 Ag7 60.778(12) . . ?
O9 Ag1 Ag9 126.87(8) . . ?
O17 Ag1 Ag9 127.81(10) . . ?
C9 Ag1 Ag9 52.40(10) . . ?
C1 Ag1 Ag9 63.17(9) . . ?
Ag2 Ag1 Ag9 60.862(12) . . ?
Ag10 Ag1 Ag9 107.988(14) . . ?
Ag7 Ag1 Ag9 59.519(12) . . ?
O9 Ag1 Ag6 91.57(9) . . ?
O17 Ag1 Ag6 82.15(8) . . ?
C9 Ag1 Ag6 50.50(10) . . ?
C1 Ag1 Ag6 155.99(10) . . ?
Ag2 Ag1 Ag6 59.728(12) . . ?
Ag10 Ag1 Ag6 149.475(15) . . ?
Ag7 Ag1 Ag6 145.858(14) . . ?
Ag9 Ag1 Ag6 101.665(13) . . ?
C9 Ag2 O8 137.21(13) . . ?
C9 Ag2 O10 133.40(13) . . ?
O8 Ag2 O10 82.45(12) . . ?
C9 Ag2 O12 107.59(14) . . ?
O8 Ag2 O12 94.84(12) . . ?
O10 Ag2 O12 86.83(12) . . ?
C9 Ag2 Ag1 54.66(11) . . ?
O8 Ag2 Ag1 156.87(9) . . ?
O10 Ag2 Ag1 79.81(8) . . ?
O12 Ag2 Ag1 98.86(8) . . ?
C9 Ag2 Ag6 53.60(11) . . ?
O8 Ag2 Ag6 105.18(9) . . ?
O10 Ag2 Ag6 100.66(9) . . ?
O12 Ag2 Ag6 159.33(9) . . ?
Ag1 Ag2 Ag6 64.121(12) . . ?
C9 Ag2 Ag3 55.27(11) . . ?
O8 Ag2 Ag3 82.22(8) . . ?
O10 Ag2 Ag3 152.84(9) . . ?
O12 Ag2 Ag3 116.71(8) . . ?
Ag1 Ag2 Ag3 107.665(14) . . ?
Ag6 Ag2 Ag3 62.302(11) . . ?
C9 Ag2 Ag9 54.47(11) . . ?
O8 Ag2 Ag9 139.46(10) . . ?
O10 Ag2 Ag9 116.03(9) . . ?
O12 Ag2 Ag9 53.78(9) . . ?
Ag1 Ag2 Ag9 62.860(12) . . ?
Ag6 Ag2 Ag9 106.023(14) . . ?
Ag3 Ag2 Ag9 89.965(13) . . ?
O14 Ag3 O7 98.90(11) . . ?
O14 Ag3 C17 95.62(12) . . ?
O7 Ag3 C17 122.51(13) . . ?
O14 Ag3 C9 112.44(13) . . ?
O7 Ag3 C9 116.34(12) . . ?
C17 Ag3 C9 108.24(13) . . ?
O14 Ag3 Ag4 142.99(8) . . ?
O7 Ag3 Ag4 103.12(8) . . ?
C17 Ag3 Ag4 47.39(10) . . ?
C9 Ag3 Ag4 83.68(9) . . ?
O14 Ag3 Ag5 95.36(8) . . ?
O7 Ag3 Ag5 74.05(8) . . ?
C17 Ag3 Ag5 49.29(10) . . ?
C9 Ag3 Ag5 147.06(9) . . ?
Ag4 Ag3 Ag5 63.382(12) . . ?
O14 Ag3 Ag2 141.23(8) . . ?
O7 Ag3 Ag2 75.63(7) . . ?
C17 Ag3 Ag2 120.01(10) . . ?
C9 Ag3 Ag2 45.20(9) . . ?
Ag4 Ag3 Ag2 73.810(12) . . ?
Ag5 Ag3 Ag2 118.784(14) . . ?
O14 Ag3 Ag6 82.88(8) . . ?
O7 Ag3 Ag6 83.38(8) . . ?
C17 Ag3 Ag6 153.81(10) . . ?
C9 Ag3 Ag6 50.08(9) . . ?
Ag4 Ag3 Ag6 128.703(14) . . ?
Ag5 Ag3 Ag6 156.846(15) . . ?
Ag2 Ag3 Ag6 58.454(11) . . ?
C17 Ag4 O11 165.43(14) . . ?
C17 Ag4 O19 100.77(18) . . ?
O11 Ag4 O19 89.66(17) . . ?
C17 Ag4 Ag3 54.51(11) . . ?
O11 Ag4 Ag3 125.70(9) . . ?
O19 Ag4 Ag3 127.62(12) . . ?
C17 Ag4 Ag5 48.19(11) . . ?
O11 Ag4 Ag5 117.81(10) . . ?
O19 Ag4 Ag5 140.77(14) . . ?
Ag3 Ag4 Ag5 59.487(11) . . ?
C17 Ag4 Ag8 50.29(10) . . ?
O11 Ag4 Ag8 122.67(9) . . ?
O19 Ag4 Ag8 81.33(14) . . ?
Ag3 Ag4 Ag8 103.000(13) . . ?
Ag5 Ag4 Ag8 60.627(12) . . ?
C17 Ag4 Ag9 112.43(11) . . ?
O11 Ag4 Ag9 81.49(9) . . ?
O19 Ag4 Ag9 60.83(12) . . ?
Ag3 Ag4 Ag9 85.249(12) . . ?
Ag5 Ag4 Ag9 144.736(14) . . ?
Ag8 Ag4 Ag9 135.854(15) . . ?
C17 Ag5 N6 120.79(15) . . ?
C17 Ag5 O15 100.82(13) . . ?
N6 Ag5 O15 89.21(14) . . ?
C17 Ag5 C1 128.24(14) . 1_655 ?
N6 Ag5 C1 109.63(14) . 1_655 ?
O15 Ag5 C1 90.33(13) . 1_655 ?
C17 Ag5 Ag3 52.55(10) . . ?
N6 Ag5 Ag3 102.23(11) . . ?
O15 Ag5 Ag3 153.26(8) . . ?
C1 Ag5 Ag3 107.92(10) 1_655 . ?
C17 Ag5 Ag7 172.49(10) . 1_655 ?
N6 Ag5 Ag7 65.78(10) . 1_655 ?
O15 Ag5 Ag7 82.37(8) . 1_655 ?
C1 Ag5 Ag7 44.55(10) 1_655 1_655 ?
Ag3 Ag5 Ag7 124.352(15) . 1_655 ?
C17 Ag5 Ag4 44.88(10) . . ?
N6 Ag5 Ag4 75.96(10) . . ?
O15 Ag5 Ag4 103.80(8) . . ?
C1 Ag5 Ag4 165.05(10) 1_655 . ?
Ag3 Ag5 Ag4 57.132(11) . . ?
Ag7 Ag5 Ag4 141.222(15) 1_655 . ?
C17 Ag5 Ag8 50.38(10) . . ?
N6 Ag5 Ag8 104.78(11) . . ?
O15 Ag5 Ag8 51.62(8) . . ?
C1 Ag5 Ag8 127.62(10) 1_655 . ?
Ag3 Ag5 Ag8 101.781(13) . . ?
Ag7 Ag5 Ag8 133.782(15) 1_655 . ?
Ag4 Ag5 Ag8 61.272(11) . . ?
C17 Ag5 Ag10 116.13(10) . 1_655 ?
N6 Ag5 Ag10 97.07(11) . 1_655 ?
O15 Ag5 Ag10 131.39(8) . 1_655 ?
C1 Ag5 Ag10 42.23(10) 1_655 1_655 ?
Ag3 Ag5 Ag10 71.679(12) . 1_655 ?
Ag7 Ag5 Ag10 57.645(12) 1_655 1_655 ?
Ag4 Ag5 Ag10 124.535(14) . 1_655 ?
Ag8 Ag5 Ag10 158.103(16) . 1_655 ?
N8 Ag6 O13 108.06(14) . . ?
N8 Ag6 O18 105.29(15) . . ?
O13 Ag6 O18 84.72(12) . . ?
N8 Ag6 C9 132.48(15) . . ?
O13 Ag6 C9 110.16(12) . . ?
O18 Ag6 C9 105.32(13) . . ?
N8 Ag6 Ag2 86.81(12) . . ?
O13 Ag6 Ag2 135.88(8) . . ?
O18 Ag6 Ag2 132.26(8) . . ?
C9 Ag6 Ag2 45.86(10) . . ?
N8 Ag6 Ag3 112.89(11) . . ?
O13 Ag6 Ag3 76.84(8) . . ?
O18 Ag6 Ag3 141.09(9) . . ?
C9 Ag6 Ag3 52.38(9) . . ?
Ag2 Ag6 Ag3 59.243(11) . . ?
N8 Ag6 Ag1 105.77(12) . . ?
O13 Ag6 Ag1 144.47(9) . . ?
O18 Ag6 Ag1 76.18(8) . . ?
C9 Ag6 Ag1 49.40(9) . . ?
Ag2 Ag6 Ag1 56.151(10) . . ?
Ag3 Ag6 Ag1 99.717(13) . . ?
C1 Ag7 N7 163.01(15) . . ?
C1 Ag7 O16 95.72(14) . 1_455 ?
N7 Ag7 O16 101.26(14) . 1_455 ?
C1 Ag7 Ag9 66.90(11) . . ?
N7 Ag7 Ag9 123.30(11) . . ?
O16 Ag7 Ag9 57.88(10) 1_455 . ?
C1 Ag7 Ag5 53.17(11) . 1_455 ?
N7 Ag7 Ag5 129.78(11) . 1_455 ?
O16 Ag7 Ag5 79.04(8) 1_455 1_455 ?
Ag9 Ag7 Ag5 99.628(15) . 1_455 ?
C1 Ag7 Ag10 46.17(11) . . ?
N7 Ag7 Ag10 117.45(11) . . ?
O16 Ag7 Ag10 138.42(8) 1_455 . ?
Ag9 Ag7 Ag10 106.747(15) . . ?
Ag5 Ag7 Ag10 65.055(12) 1_455 . ?
C1 Ag7 Ag1 54.07(11) . . ?
N7 Ag7 Ag1 116.52(11) . . ?
O16 Ag7 Ag1 118.02(10) 1_455 . ?
Ag9 Ag7 Ag1 60.419(11) . . ?
Ag5 Ag7 Ag1 106.340(13) 1_455 . ?
Ag10 Ag7 Ag1 58.308(12) . . ?
N4 Ag8 N5 114.30(16) . . ?
N4 Ag8 C17 134.96(16) . . ?
N5 Ag8 C17 108.68(14) . . ?
N4 Ag8 O15 95.34(15) . . ?
N5 Ag8 O15 94.15(15) . . ?
C17 Ag8 O15 94.41(12) . . ?
N4 Ag8 C18 107.38(15) . . ?
N5 Ag8 C18 131.29(14) . . ?
C17 Ag8 C18 28.22(13) . . ?
O15 Ag8 C18 106.21(12) . . ?
N4 Ag8 Ag5 133.68(13) . . ?
N5 Ag8 Ag5 99.09(12) . . ?
C17 Ag8 Ag5 46.25(10) . . ?
O15 Ag8 Ag5 49.22(7) . . ?
C18 Ag8 Ag5 66.43(9) . . ?
N4 Ag8 Ag4 165.61(13) . . ?
N5 Ag8 Ag4 65.64(11) . . ?
C17 Ag8 Ag4 43.08(10) . . ?
O15 Ag8 Ag4 99.03(8) . . ?
C18 Ag8 Ag4 67.70(9) . . ?
Ag5 Ag8 Ag4 58.100(11) . . ?
O20 Ag9 C9 119.40(14) . . ?
O20 Ag9 O12 129.09(12) . . ?
C9 Ag9 O12 97.34(12) . . ?
O20 Ag9 Ag2 152.96(10) . . ?
C9 Ag9 Ag2 45.25(9) . . ?
O12 Ag9 Ag2 52.64(7) . . ?
O20 Ag9 Ag7 122.70(10) . . ?
C9 Ag9 Ag7 107.62(9) . . ?
O12 Ag9 Ag7 69.34(8) . . ?
Ag2 Ag9 Ag7 84.104(14) . . ?
O20 Ag9 Ag1 137.27(9) . . ?
C9 Ag9 Ag1 49.72(9) . . ?
O12 Ag9 Ag1 93.04(7) . . ?
Ag2 Ag9 Ag1 56.278(11) . . ?
Ag7 Ag9 Ag1 60.062(11) . . ?
O20 Ag9 Ag4 88.19(9) . . ?
C9 Ag9 Ag4 74.44(9) . . ?
O12 Ag9 Ag4 67.92(8) . . ?
Ag2 Ag9 Ag4 67.104(12) . . ?
Ag7 Ag9 Ag4 137.085(16) . . ?
Ag1 Ag9 Ag4 118.529(14) . . ?
N9 Ag10 C1 153.78(17) . . ?
N9 Ag10 O7 88.41(14) . 1_455 ?
C1 Ag10 O7 114.57(13) . 1_455 ?
N9 Ag10 Ag1 108.49(12) . . ?
C1 Ag10 Ag1 55.36(11) . . ?
O7 Ag10 Ag1 154.41(7) 1_455 . ?
N9 Ag10 Ag7 150.91(13) . . ?
C1 Ag10 Ag7 44.84(11) . . ?
O7 Ag10 Ag7 94.96(7) 1_455 . ?
Ag1 Ag10 Ag7 60.914(11) . . ?
N9 Ag10 Ag5 147.12(12) . 1_455 ?
C1 Ag10 Ag5 48.56(11) . 1_455 ?
O7 Ag10 Ag5 66.83(7) 1_455 1_455 ?
Ag1 Ag10 Ag5 102.518(13) . 1_455 ?
Ag7 Ag10 Ag5 57.301(11) . 1_455 ?
C2 C1 Ag7 151.2(4) . . ?
C2 C1 Ag10 119.3(3) . . ?
Ag7 C1 Ag10 88.99(16) . . ?
C2 C1 Ag5 92.1(3) . 1_455 ?
Ag7 C1 Ag5 82.28(14) . 1_455 ?
Ag10 C1 Ag5 89.21(14) . 1_455 ?
C2 C1 Ag1 107.8(3) . . ?
Ag7 C1 Ag1 81.74(14) . . ?
Ag10 C1 Ag1 78.22(13) . . ?
Ag5 C1 Ag1 159.78(19) 1_455 . ?
C1 C2 C3 175.8(4) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 121.4(2) . . ?
C8 C3 C2 118.6(2) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 119.7(2) . . ?
C5 C6 N1 120.3(2) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 Ag2 167.0(3) . . ?
C10 C9 Ag1 113.8(3) . . ?
Ag2 C9 Ag1 77.68(13) . . ?
C10 C9 Ag6 106.8(3) . . ?
Ag2 C9 Ag6 80.54(13) . . ?
Ag1 C9 Ag6 80.11(12) . . ?
C10 C9 Ag9 95.8(3) . . ?
Ag2 C9 Ag9 80.28(13) . . ?
Ag1 C9 Ag9 77.88(12) . . ?
Ag6 C9 Ag9 153.37(18) . . ?
C10 C9 Ag3 91.4(3) . . ?
Ag2 C9 Ag3 79.54(13) . . ?
Ag1 C9 Ag3 150.29(18) . . ?
Ag6 C9 Ag3 77.55(12) . . ?
Ag9 C9 Ag3 116.64(16) . . ?
C9 C10 C11 175.4(4) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 120.7(2) . . ?
C16 C11 C10 119.1(2) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 N2 119.9(3) . . ?
C13 C14 N2 119.9(3) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 Ag4 142.9(3) . . ?
C18 C17 Ag5 125.8(3) . . ?
Ag4 C17 Ag5 86.93(15) . . ?
C18 C17 Ag3 121.4(3) . . ?
Ag4 C17 Ag3 78.10(13) . . ?
Ag5 C17 Ag3 78.15(13) . . ?
C18 C17 Ag8 81.2(3) . . ?
Ag4 C17 Ag8 86.63(14) . . ?
Ag5 C17 Ag8 83.38(13) . . ?
Ag3 C17 Ag8 156.53(19) . . ?
C17 C18 C19 170.7(4) . . ?
C17 C18 Ag8 70.5(3) . . ?
C19 C18 Ag8 118.6(2) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 121.1(2) . . ?
C24 C19 C18 118.9(2) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 N3 120.4(3) . . ?
C21 C22 N3 119.6(3) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
O8 C25 O7 129.1(4) . . ?
O8 C25 C26 114.6(4) . . ?
O7 C25 C26 116.3(4) . . ?
F3 C26 F2 109.1(5) . . ?
F3 C26 F1 105.7(4) . . ?
F2 C26 F1 106.9(5) . . ?
F3 C26 C25 113.6(4) . . ?
F2 C26 C25 109.9(4) . . ?
F1 C26 C25 111.4(5) . . ?
O10 C27 O9 131.2(4) . . ?
O10 C27 C28 114.9(4) . . ?
O9 C27 C28 113.9(4) . . ?
F5 C28 F4 110.1(4) . . ?
F5 C28 F6 104.1(4) . . ?
F4 C28 F6 104.3(5) . . ?
F5 C28 C27 113.2(4) . . ?
F4 C28 C27 112.5(4) . . ?
F6 C28 C27 112.0(4) . . ?
O12 C29 O11 130.0(4) . . ?
O12 C29 C30 115.6(4) . . ?
O11 C29 C30 114.4(4) . . ?
F22 C30 F8 47.6(9) . . ?
F22 C30 F7 128.4(8) . . ?
F8 C30 F7 110.8(11) . . ?
F22 C30 F23 106.6(10) . . ?
F8 C30 F23 134.1(10) . . ?
F7 C30 F23 49.9(8) . . ?
F22 C30 F9 58.1(9) . . ?
F8 C30 F9 105.2(12) . . ?
F7 C30 F9 107.1(12) . . ?
F23 C30 F9 59.2(10) . . ?
F22 C30 F24 104.8(11) . . ?
F8 C30 F24 62.0(10) . . ?
F7 C30 F24 55.6(9) . . ?
F23 C30 F24 103.4(11) . . ?
F9 C30 F24 143.6(8) . . ?
F22 C30 C29 117.8(7) . . ?
F8 C30 C29 113.0(8) . . ?
F7 C30 C29 113.8(6) . . ?
F23 C30 C29 112.8(7) . . ?
F9 C30 C29 106.2(7) . . ?
F24 C30 C29 110.2(6) . . ?
O13 C31 O14 131.0(4) . . ?
O13 C31 C32 113.5(4) . . ?
O14 C31 C32 115.4(4) . . ?
F10 C32 F11 107.8(5) . . ?
F10 C32 F12 104.8(5) . . ?
F11 C32 F12 104.2(5) . . ?
F10 C32 C31 114.0(4) . . ?
F11 C32 C31 115.1(4) . . ?
F12 C32 C31 110.1(4) . . ?
O16 C33 O15 129.5(4) . . ?
O16 C33 C34 114.9(4) . . ?
O15 C33 C34 115.6(4) . . ?
F15 C34 F14 105.5(6) . . ?
F15 C34 F13 107.9(6) . . ?
F14 C34 F13 104.2(6) . . ?
F15 C34 C33 113.6(5) . . ?
F14 C34 C33 111.1(6) . . ?
F13 C34 C33 113.7(5) . . ?
O17 C35 O18 130.4(4) . . ?
O17 C35 C36 113.2(4) . . ?
O18 C35 C36 116.4(4) . . ?
F27 C36 F16 54.0(7) . . ?
F27 C36 F18 122.9(10) . . ?
F16 C36 F18 117.7(11) . . ?
F27 C36 F25 106.7(10) . . ?
F16 C36 F25 139.2(8) . . ?
F18 C36 F25 37.0(7) . . ?
F27 C36 F26 109.1(10) . . ?
F16 C36 F26 65.0(8) . . ?
F18 C36 F26 59.9(7) . . ?
F25 C36 F26 96.2(6) . . ?
F27 C36 F17 48.4(7) . . ?
F16 C36 F17 101.7(7) . . ?
F18 C36 F17 110.6(11) . . ?
F25 C36 F17 75.7(8) . . ?
F26 C36 F17 149.1(8) . . ?
F27 C36 C35 124.7(7) . . ?
F16 C36 C35 110.4(8) . . ?
F18 C36 C35 111.2(8) . . ?
F25 C36 C35 109.7(7) . . ?
F26 C36 C35 106.8(7) . . ?
F17 C36 C35 104.0(7) . . ?
O19 C37 O20 128.5(5) . . ?
O19 C37 C38 116.2(5) . . ?
O20 C37 C38 115.3(5) . . ?
F20 C38 F19 106.8(6) . . ?
F20 C38 F21 103.3(7) . . ?
F19 C38 F21 108.8(6) . . ?
F20 C38 C37 114.0(5) . . ?
F19 C38 C37 113.4(6) . . ?
F21 C38 C37 110.0(6) . . ?
N4 C39 C40 178.3(7) . . ?
C39 C40 H25 109.5 . . ?
C39 C40 H26 109.5 . . ?
H25 C40 H26 109.5 . . ?
C39 C40 H27 109.5 . . ?
H25 C40 H27 109.5 . . ?
H26 C40 H27 109.5 . . ?
N5 C41 C42 178.3(7) . . ?
C41 C42 H28 109.5 . . ?
C41 C42 H29 109.5 . . ?
H28 C42 H29 109.5 . . ?
C41 C42 H30 109.5 . . ?
H28 C42 H30 109.5 . . ?
H29 C42 H30 109.5 . . ?
N6 C43 C44 179.5(9) . . ?
C43 C44 H31 109.5 . . ?
C43 C44 H32 109.5 . . ?
H31 C44 H32 109.5 . . ?
C43 C44 H33 109.5 . . ?
H31 C44 H33 109.5 . . ?
H32 C44 H33 109.5 . . ?
N7 C45 C46 179.3(6) . . ?
C45 C46 H34 109.5 . . ?
C45 C46 H35 109.5 . . ?
H34 C46 H35 109.5 . . ?
C45 C46 H36 109.5 . . ?
H34 C46 H36 109.5 . . ?
H35 C46 H36 109.5 . . ?
N8 C47 C48 178.9(6) . . ?
C47 C48 H37 109.5 . . ?
C47 C48 H38 109.5 . . ?
H37 C48 H38 109.5 . . ?
C47 C48 H39 109.5 . . ?
H37 C48 H39 109.5 . . ?
H38 C48 H39 109.5 . . ?
N9 C49 C50 179.1(7) . . ?
C49 C50 H40 109.5 . . ?
C49 C50 H41 109.5 . . ?
H40 C50 H41 109.5 . . ?
C49 C50 H42 109.5 . . ?
H40 C50 H42 109.5 . . ?
H41 C50 H42 109.5 . . ?
O1 N1 O2 124.3(4) . . ?
O1 N1 C6 118.2(4) . . ?
O2 N1 C6 117.4(4) . . ?
O3 N2 O4 123.7(4) . . ?
O3 N2 C14 118.6(4) . . ?
O4 N2 C14 117.6(4) . . ?
O6 N3 O5 124.2(5) . . ?
O6 N3 C22 117.3(5) . . ?
O5 N3 C22 118.4(5) . . ?
C39 N4 Ag8 159.9(5) . . ?
C41 N5 Ag8 150.8(5) . . ?
C43 N6 Ag5 160.0(5) . . ?
C45 N7 Ag7 174.1(4) . . ?
C47 N8 Ag6 170.9(4) . . ?
C49 N9 Ag10 165.8(5) . . ?
C25 O7 Ag3 123.9(3) . . ?
C25 O7 Ag10 135.1(3) . 1_655 ?
Ag3 O7 Ag10 97.42(11) . 1_655 ?
C25 O8 Ag2 118.3(3) . . ?
C27 O9 Ag1 118.3(3) . . ?
C27 O10 Ag2 123.1(3) . . ?
C29 O11 Ag4 122.1(3) . . ?
C29 O12 Ag2 121.3(3) . . ?
C29 O12 Ag9 121.5(3) . . ?
Ag2 O12 Ag9 73.58(9) . . ?
C31 O13 Ag6 127.5(3) . . ?
C31 O14 Ag3 120.8(3) . . ?
C33 O15 Ag5 120.9(3) . . ?
C33 O15 Ag8 149.6(3) . . ?
Ag5 O15 Ag8 79.16(9) . . ?
C33 O16 Ag7 123.5(3) . 1_655 ?
C35 O17 Ag1 122.1(3) . . ?
C35 O18 Ag6 126.7(3) . . ?
C37 O19 Ag4 141.4(4) . . ?
C37 O20 Ag9 111.1(3) . . ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full 25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 1.479
_refine_diff_density_min -0.918
_refine_diff_density_rms 0.089
#===END
data_734781
_database_code_depnum_ccdc_archive 'CCDC 734781'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Compound 6'
_chemical_melting_point ?
_chemical_formula_moiety '4(Ag C8 H4 N O2), 4(Ag C4 F7 O2), 3(C2 H3 N)'
_chemical_formula_sum 'C54 H25 Ag8 F28 N7 O16'
_chemical_formula_weight 2422.77
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'
F F 0.0171 0.0103 '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 13.0010(6)
_cell_length_b 29.1655(13)
_cell_length_c 18.8506(8)
_cell_angle_alpha 90.00
_cell_angle_beta 106.3560(10)
_cell_angle_gamma 90.00
_cell_volume 6858.5(5)
_cell_formula_units_Z 4
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 500
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description Block
_exptl_crystal_colour Yellow
_exptl_crystal_size_max 0.32
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.25
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.346
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 4616
_exptl_absorpt_coefficient_mu 2.380
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.5163
_exptl_absorpt_correction_T_max 0.5875
_exptl_absorpt_process_details SADABS
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(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 'BrukerAXS Kappa APEX2 CCD'
_diffrn_measurement_method 'Omega scan and Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 265993
_diffrn_reflns_av_R_equivalents 0.0477
_diffrn_reflns_av_sigmaI/netI 0.0180
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_k_min -37
_diffrn_reflns_limit_k_max 37
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_theta_min 1.70
_diffrn_reflns_theta_max 27.01
_reflns_number_total 14985
_reflns_number_gt 12322
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'BrukerAXS APEX2 Suite 2.1'
_computing_cell_refinement 'BrukerAXS APEX2 Suite 2.1'
_computing_data_reduction 'BrukerAXS APEX2 Suite 2.1'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'BrukerAXS APEX2 Suite 2.1'
_computing_publication_material 'BrukerAXS APEX2 Suite 2.1'
_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^)+(0.0144P)^2^+21.7595P] 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 14985
_refine_ls_number_parameters 1055
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0434
_refine_ls_R_factor_gt 0.0306
_refine_ls_wR_factor_ref 0.0674
_refine_ls_wR_factor_gt 0.0603
_refine_ls_goodness_of_fit_ref 1.098
_refine_ls_restrained_S_all 1.098
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.11264(2) 0.006477(9) 0.956658(15) 0.02702(6) Uani 1 1 d . . .
Ag2 Ag 0.35888(2) 0.005205(10) 0.985319(15) 0.03028(7) Uani 1 1 d . . .
Ag3 Ag 0.04491(2) 0.072465(10) 1.047456(16) 0.03255(7) Uani 1 1 d . . .
Ag4 Ag 0.27131(2) 0.081292(11) 1.053985(18) 0.03682(7) Uani 1 1 d . A .
Ag5 Ag 0.48106(3) 0.042219(11) 0.894404(18) 0.03765(7) Uani 1 1 d . . .
Ag6 Ag 0.22823(3) -0.068765(11) 0.897316(19) 0.04544(9) Uani 1 1 d . . .
Ag7 Ag 0.22886(3) -0.025322(12) 1.106382(17) 0.04222(8) Uani 1 1 d . . .
Ag8 Ag 0.22319(4) 0.063377(13) 0.85740(2) 0.06215(13) Uani 1 1 d . . .
C1 C 0.1157(3) 0.07889(13) 0.9463(2) 0.0283(8) Uani 1 1 d . . .
C2 C 0.1150(3) 0.11699(13) 0.9200(2) 0.0289(8) Uani 1 1 d . . .
C3 C 0.10741(19) 0.16244(6) 0.89032(14) 0.0276(8) Uani 1 1 d G . .
C4 C 0.19969(15) 0.18418(8) 0.88421(16) 0.0373(9) Uani 1 1 d G . .
H4 H 0.2653 0.1691 0.8988 0.045 Uiso 1 1 calc R . .
C5 C 0.19395(17) 0.22851(8) 0.85629(16) 0.0405(10) Uani 1 1 d G . .
H5 H 0.2557 0.2430 0.8522 0.049 Uiso 1 1 calc R . .
C6 C 0.0959(2) 0.25111(6) 0.83448(16) 0.0354(9) Uani 1 1 d G . .
C7 C 0.00366(16) 0.22937(8) 0.84059(16) 0.0433(10) Uani 1 1 d G . .
H7 H -0.0619 0.2445 0.8260 0.052 Uiso 1 1 calc R . .
C8 C 0.00940(16) 0.18504(8) 0.86851(16) 0.0394(10) Uani 1 1 d G . .
H8 H -0.0523 0.1705 0.8726 0.047 Uiso 1 1 calc R . .
C9 C 0.3241(3) -0.00443(12) 0.8698(2) 0.0271(7) Uani 1 1 d . . .
C10 C 0.2904(3) -0.01739(13) 0.8057(2) 0.0307(8) Uani 1 1 d . . .
C11 C 0.2573(2) -0.03152(8) 0.72973(10) 0.0300(8) Uani 1 1 d G . .
C12 C 0.1877(2) -0.00428(7) 0.67695(13) 0.0390(9) Uani 1 1 d G . .
H12 H 0.1643 0.0236 0.6906 0.047 Uiso 1 1 calc R . .
C13 C 0.1531(2) -0.01874(9) 0.60381(12) 0.0426(10) Uani 1 1 d G . .
H13 H 0.1066 -0.0005 0.5685 0.051 Uiso 1 1 calc R . .
C14 C 0.1881(2) -0.06045(9) 0.58344(10) 0.0415(10) Uani 1 1 d G . .
C15 C 0.2576(2) -0.08770(7) 0.63622(14) 0.0417(10) Uani 1 1 d G . .
H15 H 0.2810 -0.1156 0.6226 0.050 Uiso 1 1 calc R . .
C16 C 0.2922(2) -0.07323(8) 0.70936(12) 0.0367(9) Uani 1 1 d G . .
H16 H 0.3388 -0.0915 0.7447 0.044 Uiso 1 1 calc R . .
C17 C 0.3837(3) 0.01670(13) 1.0991(2) 0.0293(8) Uani 1 1 d . . .
C18 C 0.4039(3) 0.02470(13) 1.1653(2) 0.0297(8) Uani 1 1 d . . .
C19 C 0.4372(2) 0.03292(9) 1.24329(9) 0.0313(8) Uani 1 1 d G . .
C20 C 0.4904(2) -0.00148(7) 1.29056(13) 0.0384(9) Uani 1 1 d G . .
H20 H 0.5023 -0.0298 1.2715 0.046 Uiso 1 1 calc R . .
C21 C 0.5257(2) 0.00639(8) 1.36629(12) 0.0428(10) Uani 1 1 d G . .
H21 H 0.5612 -0.0166 1.3979 0.051 Uiso 1 1 calc R . .
C22 C 0.5078(2) 0.04867(10) 1.39474(10) 0.0436(10) Uani 1 1 d G . .
C23 C 0.4546(2) 0.08307(8) 1.34746(13) 0.0432(10) Uani 1 1 d G . .
H23 H 0.4426 0.1114 1.3665 0.052 Uiso 1 1 calc R . .
C24 C 0.4193(2) 0.07520(8) 1.27173(12) 0.0373(9) Uani 1 1 d G . .
H24 H 0.3837 0.0982 1.2401 0.045 Uiso 1 1 calc R . .
C25 C 0.1430(3) -0.06242(13) 0.9951(2) 0.0266(7) Uani 1 1 d . . .
C26 C 0.1674(3) -0.10234(13) 1.0110(2) 0.0272(8) Uani 1 1 d . . .
C27 C 0.19167(19) -0.14924(6) 1.03108(13) 0.0273(8) Uani 1 1 d G . .
C28 C 0.27753(18) -0.16058(7) 1.09136(13) 0.0325(8) Uani 1 1 d G . .
H28 H 0.3211 -0.1376 1.1183 0.039 Uiso 1 1 calc R . .
C29 C 0.29828(18) -0.20624(8) 1.11143(12) 0.0375(9) Uani 1 1 d G . .
H29 H 0.3557 -0.2138 1.1518 0.045 Uiso 1 1 calc R . .
C30 C 0.2332(2) -0.24057(6) 1.07122(14) 0.0352(9) Uani 1 1 d G . .
C31 C 0.14731(19) -0.22923(7) 1.01094(13) 0.0375(9) Uani 1 1 d G . .
H31 H 0.1038 -0.2522 0.9840 0.045 Uiso 1 1 calc R . .
C32 C 0.12656(17) -0.18357(8) 0.99087(12) 0.0331(8) Uani 1 1 d G . .
H32 H 0.0691 -0.1760 0.9505 0.040 Uiso 1 1 calc R . .
C33 C 0.1263(4) -0.15228(16) 0.7784(3) 0.0445(10) Uani 1 1 d . . .
C34 C 0.0839(5) -0.1849(2) 0.7192(4) 0.080(2) Uani 1 1 d . . .
H1 H 0.0071 -0.1854 0.7072 0.120 Uiso 1 1 calc R . .
H2 H 0.1115 -0.2149 0.7348 0.120 Uiso 1 1 calc R . .
H3 H 0.1052 -0.1760 0.6763 0.120 Uiso 1 1 calc R . .
C35 C 0.2702(4) -0.08458(16) 1.2630(3) 0.0481(11) Uani 1 1 d . . .
C36 C 0.3109(6) -0.0992(2) 1.3392(3) 0.091(2) Uani 1 1 d . . .
H9 H 0.3577 -0.0760 1.3671 0.136 Uiso 1 1 calc R . .
H10 H 0.3498 -0.1273 1.3414 0.136 Uiso 1 1 calc R . .
H11 H 0.2520 -0.1038 1.3599 0.136 Uiso 1 1 calc R . .
C37 C 0.0388(5) 0.1168(2) 0.7127(3) 0.0614(14) Uani 1 1 d . . .
C38 C -0.0244(7) 0.1511(3) 0.6648(4) 0.121(3) Uani 1 1 d . . .
H17 H -0.0726 0.1651 0.6888 0.182 Uiso 1 1 calc R . .
H18 H -0.0648 0.1371 0.6195 0.182 Uiso 1 1 calc R . .
H19 H 0.0221 0.1741 0.6544 0.182 Uiso 1 1 calc R . .
C39 C 0.1779(3) 0.15429(14) 1.1384(2) 0.0334(9) Uani 1 1 d . . .
C40 C 0.1919(4) 0.19780(17) 1.1885(3) 0.0453(11) Uani 1 1 d . . .
C41 C 0.2384(4) 0.24073(17) 1.1625(3) 0.0498(12) Uani 1 1 d . . .
C42 C 0.1769(5) 0.26040(19) 1.0892(3) 0.0611(14) Uani 1 1 d . . .
C43 C 0.4096(4) 0.12116(15) 0.7917(2) 0.0410(10) Uani 1 1 d . . .
C44 C 0.4190(4) 0.16537(16) 0.7474(3) 0.0467(11) Uani 1 1 d . . .
C45 C 0.3332(5) 0.1741(2) 0.6764(3) 0.0623(15) Uani 1 1 d . . .
C46 C 0.3137(7) 0.1382(3) 0.6182(3) 0.088(2) Uani 1 1 d . . .
C47 C 0.0623(3) 0.02121(14) 1.1965(2) 0.0366(9) Uani 1 1 d . . .
C48 C 0.1184(3) 0.02053(15) 1.2815(2) 0.0405(10) Uani 1 1 d . . .
C49 C 0.0992(4) 0.06446(16) 1.3184(3) 0.0459(11) Uani 1 1 d . . .
C50 C 0.1565(5) 0.06861(19) 1.4029(3) 0.0587(14) Uani 1 1 d . . .
C51 C 0.4985(3) 0.11363(14) 1.0114(2) 0.0346(9) Uani 1 1 d . A .
C52 C 0.5327(4) 0.15283(17) 1.0668(3) 0.0561(14) Uani 1 1 d . . .
C53 C 0.4881(6) 0.1995(3) 1.0271(4) 0.0467(17) Uani 0.741(7) 1 d P A 1
C54 C 0.5455(7) 0.2425(3) 1.0652(5) 0.065(2) Uani 0.741(7) 1 d P A 1
C55 C 0.5704(17) 0.1966(6) 1.0723(12) 0.049(5) Uani 0.259(7) 1 d P A 2
C56 C 0.5083(18) 0.2258(8) 1.0120(12) 0.051(5) Uani 0.259(7) 1 d P A 2
F1 F 0.0967(2) 0.21086(11) 1.1984(2) 0.0721(10) Uani 1 1 d . . .
F2 F 0.2581(3) 0.18767(12) 1.25552(16) 0.0681(9) Uani 1 1 d . . .
F3 F 0.3388(2) 0.23242(10) 1.15997(17) 0.0609(8) Uani 1 1 d . . .
F4 F 0.2441(3) 0.27500(11) 1.21353(18) 0.0703(9) Uani 1 1 d . . .
F5 F 0.1577(3) 0.22873(10) 1.03738(16) 0.0718(9) Uani 1 1 d . . .
F6 F 0.2311(3) 0.29433(12) 1.0697(2) 0.0923(12) Uani 1 1 d . . .
F7 F 0.0838(3) 0.27816(15) 1.0924(2) 0.0963(13) Uani 1 1 d . . .
F8 F 0.5147(2) 0.16669(12) 0.73120(19) 0.0732(10) Uani 1 1 d . . .
F9 F 0.4229(3) 0.20172(10) 0.79221(17) 0.0721(9) Uani 1 1 d . . .
F10 F 0.2399(3) 0.18190(13) 0.6940(2) 0.0817(10) Uani 1 1 d . . .
F11 F 0.3579(3) 0.21310(13) 0.6456(2) 0.0929(12) Uani 1 1 d . . .
F12 F 0.2962(5) 0.09778(16) 0.6438(2) 0.132(2) Uani 1 1 d . . .
F13 F 0.3981(5) 0.1340(2) 0.5941(3) 0.163(3) Uani 1 1 d . . .
F14 F 0.2323(4) 0.1496(2) 0.5625(2) 0.137(2) Uani 1 1 d . . .
F15 F 0.0823(2) -0.01468(9) 1.31485(14) 0.0528(7) Uani 1 1 d . . .
F16 F 0.2267(2) 0.01500(10) 1.29818(16) 0.0551(7) Uani 1 1 d . . .
F17 F 0.1316(3) 0.09990(9) 1.28399(16) 0.0648(9) Uani 1 1 d . . .
F18 F -0.0055(2) 0.06988(11) 1.30913(16) 0.0597(8) Uani 1 1 d . . .
F19 F 0.1337(4) 0.03494(13) 1.43883(16) 0.1026(15) Uani 1 1 d . . .
F20 F 0.2575(3) 0.07506(15) 1.4160(2) 0.0946(13) Uani 1 1 d . . .
F21 F 0.1187(3) 0.10596(13) 1.42843(19) 0.0881(11) Uani 1 1 d . . .
F22 F 0.5057(6) 0.14616(18) 1.1232(2) 0.0690(17) Uani 0.741(7) 1 d P A 1
F23 F 0.6424(3) 0.15830(19) 1.0821(3) 0.081(2) Uani 0.741(7) 1 d P A 1
F24 F 0.3860(3) 0.20250(18) 1.0280(3) 0.0613(13) Uani 0.741(7) 1 d P A 1
F25 F 0.4875(13) 0.2023(8) 0.9527(11) 0.054(3) Uani 0.741(7) 1 d P A 1
F26 F 0.5567(5) 0.2419(2) 1.1370(4) 0.0723(17) Uani 0.741(7) 1 d P A 1
F27 F 0.4864(7) 0.27921(19) 1.0359(4) 0.113(2) Uani 0.741(7) 1 d P A 1
F28 F 0.6391(6) 0.2479(2) 1.0531(4) 0.111(3) Uani 0.741(7) 1 d P A 1
F29 F 0.4443(12) 0.1589(5) 1.1097(10) 0.065(5) Uani 0.259(7) 1 d P A 2
F30 F 0.6028(10) 0.1318(4) 1.1421(6) 0.060(4) Uani 0.259(7) 1 d P A 2
F31 F 0.589(2) 0.2213(6) 1.1368(10) 0.077(6) Uani 0.259(7) 1 d P A 2
F32 F 0.6688(8) 0.1910(5) 1.0592(7) 0.059(4) Uani 0.259(7) 1 d P A 2
F33 F 0.510(4) 0.198(2) 0.962(3) 0.086(14) Uani 0.259(7) 1 d P A 2
F34 F 0.558(2) 0.2649(6) 1.0108(13) 0.107(7) Uani 0.259(7) 1 d P A 2
F35 F 0.4168(14) 0.2380(8) 1.0250(10) 0.101(7) Uani 0.259(7) 1 d P A 2
N1 N 0.0908(4) 0.29715(13) 0.8057(2) 0.0504(10) Uani 1 1 d . . .
N2 N 0.1494(4) -0.07649(15) 0.5080(2) 0.0567(11) Uani 1 1 d . . .
N3 N 0.5474(4) 0.05686(18) 1.4730(2) 0.0604(12) Uani 1 1 d . . .
N4 N 0.2546(4) -0.28807(13) 1.0907(2) 0.0482(10) Uani 1 1 d . . .
N5 N 0.1580(3) -0.12627(13) 0.8224(2) 0.0471(9) Uani 1 1 d . . .
N6 N 0.2401(4) -0.07259(14) 1.2045(2) 0.0560(11) Uani 1 1 d . . .
N7 N 0.0906(4) 0.09015(17) 0.7504(3) 0.0652(12) Uani 1 1 d . . .
O1 O 0.1714(3) 0.31329(12) 0.7953(3) 0.0745(12) Uani 1 1 d . . .
O2 O 0.0062(4) 0.31726(13) 0.7931(3) 0.0826(13) Uani 1 1 d . . .
O3 O 0.0707(4) -0.05830(14) 0.46728(19) 0.0739(12) Uani 1 1 d . . .
O4 O 0.1991(4) -0.10765(17) 0.4897(2) 0.0930(15) Uani 1 1 d . . .
O5 O 0.6079(4) 0.02850(15) 1.5110(2) 0.0808(13) Uani 1 1 d . . .
O6 O 0.5193(4) 0.09125(19) 1.4970(2) 0.1027(18) Uani 1 1 d . . .
O7 O 0.3465(3) -0.29824(12) 1.1235(2) 0.0648(10) Uani 1 1 d . . .
O8 O 0.1803(3) -0.31494(12) 1.0745(2) 0.0710(11) Uani 1 1 d . . .
O9 O 0.0850(2) 0.14073(10) 1.11300(16) 0.0405(7) Uani 1 1 d . . .
O10 O 0.2632(2) 0.13892(11) 1.13194(17) 0.0482(8) Uani 1 1 d . . .
O11 O 0.3233(3) 0.11750(12) 0.8062(2) 0.0650(10) Uani 1 1 d . . .
O12 O 0.4891(3) 0.09625(11) 0.80801(18) 0.0491(8) Uani 1 1 d . . .
O13 O 0.1230(2) 0.03031(11) 1.15740(17) 0.0466(8) Uani 1 1 d . . .
O14 O -0.0339(2) 0.01270(11) 1.17849(15) 0.0438(7) Uani 1 1 d . . .
O15 O 0.5727(2) 0.09176(11) 0.99758(17) 0.0456(7) Uani 1 1 d . . .
O16 O 0.4008(2) 0.10845(10) 0.98557(16) 0.0414(7) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.02867(14) 0.02339(13) 0.02882(14) 0.00134(11) 0.00781(11) -0.00202(11)
Ag2 0.02866(14) 0.04113(16) 0.02093(13) -0.00284(12) 0.00678(11) -0.00019(12)
Ag3 0.02973(15) 0.03580(16) 0.03399(15) 0.00001(12) 0.01202(12) -0.00629(12)
Ag4 0.02760(15) 0.04185(18) 0.03981(17) -0.00577(14) 0.00751(12) 0.00446(13)
Ag5 0.03563(16) 0.03698(17) 0.04064(17) 0.00594(14) 0.01125(13) 0.00045(13)
Ag6 0.0674(2) 0.03610(17) 0.04480(19) -0.00995(14) 0.03531(17) -0.01527(16)
Ag7 0.04858(19) 0.04820(19) 0.02985(16) -0.00508(14) 0.01097(14) -0.01525(15)
Ag8 0.0936(3) 0.0414(2) 0.0758(3) 0.02412(19) 0.0637(3) 0.0301(2)
C1 0.0289(19) 0.0295(19) 0.0274(19) 0.0016(15) 0.0095(15) -0.0016(15)
C2 0.0302(19) 0.034(2) 0.0233(18) 0.0018(15) 0.0080(15) -0.0011(15)
C3 0.035(2) 0.0242(18) 0.0252(18) 0.0010(14) 0.0113(15) 0.0009(15)
C4 0.034(2) 0.026(2) 0.052(3) 0.0042(18) 0.0132(19) 0.0013(16)
C5 0.040(2) 0.027(2) 0.056(3) 0.0054(19) 0.018(2) -0.0033(17)
C6 0.048(2) 0.0231(19) 0.036(2) 0.0030(16) 0.0130(18) 0.0033(17)
C7 0.040(2) 0.039(2) 0.052(3) 0.010(2) 0.015(2) 0.0129(19)
C8 0.035(2) 0.038(2) 0.049(3) 0.0109(19) 0.0181(19) 0.0031(18)
C9 0.0281(18) 0.0270(18) 0.0273(18) 0.0017(15) 0.0097(15) 0.0005(15)
C10 0.0307(19) 0.034(2) 0.030(2) 0.0022(16) 0.0112(16) -0.0015(16)
C11 0.0321(19) 0.037(2) 0.0241(18) -0.0041(16) 0.0128(15) -0.0066(16)
C12 0.048(2) 0.041(2) 0.029(2) -0.0045(18) 0.0135(18) 0.0018(19)
C13 0.051(3) 0.047(3) 0.028(2) 0.0011(18) 0.0091(19) -0.001(2)
C14 0.057(3) 0.044(2) 0.027(2) -0.0067(18) 0.0178(19) -0.010(2)
C15 0.059(3) 0.035(2) 0.036(2) -0.0109(18) 0.021(2) -0.001(2)
C16 0.041(2) 0.037(2) 0.033(2) -0.0005(17) 0.0138(18) -0.0004(18)
C17 0.0281(19) 0.031(2) 0.0292(19) 0.0010(15) 0.0090(15) -0.0005(15)
C18 0.0278(19) 0.0307(19) 0.034(2) 0.0004(16) 0.0137(16) 0.0022(15)
C19 0.032(2) 0.041(2) 0.0223(18) -0.0020(16) 0.0094(15) -0.0065(16)
C20 0.048(2) 0.037(2) 0.031(2) -0.0018(17) 0.0119(18) -0.0015(19)
C21 0.052(3) 0.049(3) 0.026(2) 0.0035(19) 0.0094(18) -0.004(2)
C22 0.045(2) 0.061(3) 0.024(2) -0.004(2) 0.0102(18) -0.005(2)
C23 0.046(2) 0.049(3) 0.036(2) -0.016(2) 0.0133(19) -0.006(2)
C24 0.038(2) 0.042(2) 0.031(2) -0.0046(18) 0.0093(17) -0.0005(18)
C25 0.0239(18) 0.0295(19) 0.0267(18) -0.0016(15) 0.0076(14) -0.0034(14)
C26 0.0249(18) 0.032(2) 0.0262(18) -0.0015(15) 0.0091(14) -0.0024(15)
C27 0.0282(18) 0.0266(18) 0.0293(19) 0.0028(15) 0.0118(15) 0.0019(15)
C28 0.0289(19) 0.034(2) 0.032(2) -0.0018(16) 0.0054(16) -0.0001(16)
C29 0.035(2) 0.041(2) 0.032(2) 0.0052(18) 0.0021(17) 0.0101(18)
C30 0.045(2) 0.029(2) 0.032(2) 0.0025(16) 0.0121(18) 0.0075(17)
C31 0.041(2) 0.027(2) 0.040(2) -0.0038(17) 0.0057(18) -0.0012(17)
C32 0.031(2) 0.031(2) 0.034(2) 0.0022(16) 0.0023(16) 0.0025(16)
C33 0.036(2) 0.041(2) 0.055(3) -0.006(2) 0.011(2) -0.0008(19)
C34 0.065(4) 0.075(4) 0.104(5) -0.051(4) 0.029(3) -0.024(3)
C35 0.072(3) 0.039(2) 0.034(2) -0.004(2) 0.016(2) -0.001(2)
C36 0.146(7) 0.077(4) 0.037(3) 0.009(3) 0.006(4) 0.011(4)
C37 0.062(3) 0.060(3) 0.059(3) -0.022(3) 0.012(3) -0.007(3)
C38 0.123(7) 0.098(6) 0.099(6) -0.010(5) -0.039(5) 0.033(5)
C39 0.034(2) 0.035(2) 0.028(2) -0.0018(16) 0.0049(16) 0.0025(17)
C40 0.042(2) 0.052(3) 0.045(3) -0.017(2) 0.018(2) -0.006(2)
C41 0.043(3) 0.050(3) 0.057(3) -0.025(2) 0.016(2) -0.006(2)
C42 0.060(3) 0.052(3) 0.069(4) -0.015(3) 0.014(3) -0.010(3)
C43 0.057(3) 0.037(2) 0.030(2) 0.0044(18) 0.015(2) -0.001(2)
C44 0.058(3) 0.044(3) 0.038(2) 0.010(2) 0.014(2) -0.002(2)
C45 0.062(3) 0.072(4) 0.052(3) 0.024(3) 0.013(3) -0.004(3)
C46 0.114(6) 0.105(6) 0.039(3) -0.006(3) 0.011(4) -0.001(5)
C47 0.044(2) 0.039(2) 0.027(2) 0.0003(17) 0.0104(18) 0.0009(18)
C48 0.034(2) 0.042(2) 0.043(2) 0.0034(19) 0.0068(18) -0.0067(18)
C49 0.048(3) 0.042(3) 0.048(3) 0.002(2) 0.014(2) -0.008(2)
C50 0.073(4) 0.063(3) 0.038(3) -0.013(2) 0.013(2) -0.027(3)
C51 0.035(2) 0.032(2) 0.038(2) 0.0055(17) 0.0128(18) -0.0010(17)
C52 0.030(2) 0.048(3) 0.081(4) -0.022(3) 0.000(2) 0.001(2)
C53 0.049(4) 0.042(4) 0.052(4) -0.011(3) 0.020(3) -0.008(3)
C54 0.080(6) 0.049(5) 0.075(6) -0.016(4) 0.034(5) -0.013(4)
C55 0.055(12) 0.037(10) 0.070(13) -0.012(9) 0.042(11) -0.008(8)
C56 0.059(13) 0.044(12) 0.052(13) -0.009(11) 0.018(10) -0.001(10)
F1 0.0559(18) 0.072(2) 0.104(3) -0.0363(19) 0.0487(18) -0.0113(15)
F2 0.080(2) 0.082(2) 0.0403(16) -0.0190(15) 0.0126(15) -0.0167(17)
F3 0.0402(15) 0.0661(19) 0.080(2) -0.0177(16) 0.0228(14) -0.0080(13)
F4 0.075(2) 0.065(2) 0.072(2) -0.0423(17) 0.0214(17) -0.0177(16)
F5 0.112(3) 0.0527(18) 0.0452(17) -0.0118(14) 0.0123(17) -0.0111(17)
F6 0.103(3) 0.063(2) 0.105(3) 0.011(2) 0.019(2) -0.025(2)
F7 0.060(2) 0.107(3) 0.108(3) -0.013(2) 0.003(2) 0.021(2)
F8 0.0511(18) 0.087(2) 0.082(2) 0.0366(19) 0.0203(16) -0.0063(16)
F9 0.108(3) 0.0406(16) 0.0603(19) 0.0031(14) 0.0118(18) -0.0055(16)
F10 0.068(2) 0.096(3) 0.087(2) 0.032(2) 0.0327(19) 0.0240(19)
F11 0.099(3) 0.096(3) 0.076(2) 0.055(2) 0.011(2) -0.009(2)
F12 0.220(6) 0.085(3) 0.073(3) -0.026(2) 0.011(3) -0.037(3)
F13 0.152(5) 0.234(7) 0.125(4) -0.062(4) 0.073(4) 0.018(5)
F14 0.142(4) 0.170(5) 0.064(3) -0.011(3) -0.030(3) -0.002(4)
F15 0.0711(18) 0.0399(14) 0.0433(15) 0.0117(12) 0.0096(13) -0.0165(13)
F16 0.0350(14) 0.0581(17) 0.0686(19) -0.0053(14) 0.0086(13) 0.0060(12)
F17 0.111(3) 0.0353(15) 0.0532(17) 0.0044(13) 0.0307(17) -0.0154(15)
F18 0.0452(16) 0.072(2) 0.0594(18) -0.0152(15) 0.0107(13) 0.0111(14)
F19 0.186(4) 0.083(3) 0.0306(16) -0.0003(16) 0.018(2) -0.054(3)
F20 0.061(2) 0.142(4) 0.068(2) -0.033(2) -0.0023(17) -0.027(2)
F21 0.126(3) 0.080(2) 0.058(2) -0.0278(18) 0.024(2) -0.010(2)
F22 0.108(5) 0.065(3) 0.032(2) -0.011(2) 0.016(3) 0.002(3)
F23 0.030(2) 0.082(4) 0.113(4) -0.052(4) -0.009(2) 0.003(2)
F24 0.039(2) 0.066(3) 0.075(3) -0.020(3) 0.0103(19) 0.010(2)
F25 0.070(3) 0.051(6) 0.041(3) -0.002(3) 0.015(3) -0.004(3)
F26 0.087(4) 0.067(4) 0.065(3) -0.037(3) 0.025(3) -0.017(3)
F27 0.160(7) 0.049(3) 0.127(5) -0.011(3) 0.036(5) 0.002(4)
F28 0.106(5) 0.103(5) 0.154(6) -0.060(5) 0.086(5) -0.067(4)
F29 0.067(9) 0.061(9) 0.097(12) -0.033(8) 0.069(10) -0.023(7)
F30 0.070(8) 0.066(8) 0.031(6) -0.011(5) -0.008(5) 0.012(6)
F31 0.141(18) 0.044(9) 0.051(8) -0.026(8) 0.035(10) -0.020(9)
F32 0.034(6) 0.065(9) 0.085(9) -0.009(7) 0.026(6) -0.012(5)
F33 0.18(4) 0.040(13) 0.07(3) -0.011(17) 0.08(3) -0.02(3)
F34 0.129(18) 0.043(9) 0.158(19) 0.028(10) 0.053(15) -0.010(10)
F35 0.074(11) 0.14(2) 0.099(12) 0.032(13) 0.037(9) 0.060(13)
N1 0.068(3) 0.0280(19) 0.051(2) 0.0038(17) 0.011(2) 0.0030(19)
N2 0.086(3) 0.055(3) 0.030(2) -0.0105(19) 0.016(2) -0.012(2)
N3 0.069(3) 0.080(3) 0.030(2) -0.013(2) 0.010(2) -0.007(3)
N4 0.066(3) 0.034(2) 0.042(2) 0.0069(17) 0.011(2) 0.015(2)
N5 0.052(2) 0.040(2) 0.046(2) -0.0031(18) 0.0092(18) -0.0016(18)
N6 0.083(3) 0.050(2) 0.037(2) -0.0012(19) 0.019(2) 0.000(2)
N7 0.079(3) 0.062(3) 0.054(3) -0.011(2) 0.018(2) -0.001(3)
O1 0.077(3) 0.037(2) 0.108(3) 0.023(2) 0.024(2) -0.0108(19)
O2 0.085(3) 0.045(2) 0.117(4) 0.029(2) 0.028(3) 0.026(2)
O3 0.109(3) 0.066(3) 0.0326(19) -0.0043(18) -0.003(2) -0.004(2)
O4 0.129(4) 0.101(4) 0.046(2) -0.034(2) 0.021(2) 0.021(3)
O5 0.115(4) 0.080(3) 0.0312(19) 0.0019(19) -0.005(2) -0.004(3)
O6 0.119(4) 0.134(4) 0.039(2) -0.039(3) -0.003(2) 0.045(3)
O7 0.071(3) 0.049(2) 0.069(2) 0.0168(18) 0.012(2) 0.0284(18)
O8 0.091(3) 0.0295(18) 0.080(3) 0.0076(18) 0.003(2) -0.0048(19)
O9 0.0306(15) 0.0369(16) 0.0485(18) -0.0042(13) 0.0020(13) 0.0020(12)
O10 0.0317(16) 0.058(2) 0.0508(19) -0.0189(16) 0.0060(14) 0.0039(14)
O11 0.076(3) 0.057(2) 0.075(3) 0.0329(19) 0.043(2) 0.0169(19)
O12 0.056(2) 0.0411(18) 0.0476(19) 0.0105(14) 0.0106(15) 0.0050(15)
O13 0.0489(18) 0.056(2) 0.0410(17) 0.0187(15) 0.0229(15) 0.0163(15)
O14 0.0416(17) 0.060(2) 0.0267(14) -0.0041(14) 0.0050(12) -0.0128(15)
O15 0.0435(18) 0.0436(18) 0.0516(19) 0.0040(15) 0.0166(15) 0.0068(14)
O16 0.0354(16) 0.0470(18) 0.0403(16) -0.0019(14) 0.0082(13) -0.0101(13)
_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 C1 2.122(4) . ?
Ag1 C25 2.135(4) . ?
Ag1 O14 2.526(3) 3_557 ?
Ag1 Ag3 2.8736(4) . ?
Ag1 Ag7 2.9508(4) . ?
Ag1 Ag6 3.0450(4) . ?
Ag1 Ag3 3.0681(4) 3_557 ?
Ag1 Ag2 3.0933(4) . ?
Ag1 Ag8 3.1361(5) . ?
Ag1 Ag4 3.2018(4) . ?
Ag2 C17 2.104(4) . ?
Ag2 C9 2.114(4) . ?
Ag2 Ag5 2.8564(4) . ?
Ag2 Ag6 2.9504(5) . ?
Ag2 Ag4 2.9540(4) . ?
Ag2 Ag5 2.9541(4) 3_657 ?
Ag2 Ag8 3.0675(5) . ?
Ag2 Ag7 3.3213(4) . ?
Ag3 O9 2.324(3) . ?
Ag3 C1 2.347(4) . ?
Ag3 C25 2.365(3) 3_557 ?
Ag3 O13 2.377(3) . ?
Ag3 Ag4 2.9226(4) . ?
Ag3 Ag1 3.0680(4) 3_557 ?
Ag4 O10 2.254(3) . ?
Ag4 C17 2.389(4) . ?
Ag4 C1 2.430(4) . ?
Ag4 O16 2.519(3) . ?
Ag4 Ag7 3.3550(5) . ?
Ag5 O12 2.290(3) . ?
Ag5 C9 2.387(4) . ?
Ag5 C17 2.437(4) 3_657 ?
Ag5 O15 2.446(3) . ?
Ag5 Ag2 2.9540(4) 3_657 ?
Ag5 Ag8 3.2849(6) . ?
Ag6 N5 2.217(4) . ?
Ag6 C9 2.389(4) . ?
Ag6 C25 2.411(4) . ?
Ag6 C10 2.581(4) . ?
Ag6 C26 2.670(4) . ?
Ag7 N6 2.279(4) . ?
Ag7 C25 2.344(4) . ?
Ag7 C17 2.393(4) . ?
Ag7 O13 2.490(3) . ?
Ag7 C18 2.668(4) . ?
Ag8 C9 2.348(4) . ?
Ag8 N7 2.386(5) . ?
Ag8 O11 2.413(3) . ?
Ag8 C1 2.507(4) . ?
Ag8 C2 2.598(4) . ?
C1 C2 1.216(5) . ?
C2 C3 1.431(4) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 N1 1.443(4) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.223(5) . ?
C10 C11 1.436(4) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 N2 1.446(4) . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.223(5) . ?
C17 Ag5 2.437(4) 3_657 ?
C18 C19 1.431(4) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 N3 1.439(4) . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.222(5) . ?
C25 Ag3 2.365(3) 3_557 ?
C26 C27 1.431(4) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 N4 1.440(4) . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N5 1.113(6) . ?
C33 C34 1.453(7) . ?
C34 H1 0.9600 . ?
C34 H2 0.9600 . ?
C34 H3 0.9600 . ?
C35 N6 1.118(6) . ?
C35 C36 1.448(7) . ?
C36 H9 0.9600 . ?
C36 H10 0.9600 . ?
C36 H11 0.9600 . ?
C37 N7 1.136(7) . ?
C37 C38 1.441(9) . ?
C38 H17 0.9600 . ?
C38 H18 0.9600 . ?
C38 H19 0.9600 . ?
C39 O9 1.233(5) . ?
C39 O10 1.234(5) . ?
C39 C40 1.561(6) . ?
C40 F2 1.347(6) . ?
C40 F1 1.357(5) . ?
C40 C41 1.529(7) . ?
C41 F3 1.343(5) . ?
C41 F4 1.374(5) . ?
C41 C42 1.502(8) . ?
C42 F5 1.316(6) . ?
C42 F6 1.325(6) . ?
C42 F7 1.334(6) . ?
C43 O12 1.230(5) . ?
C43 O11 1.233(6) . ?
C43 C44 1.560(6) . ?
C44 F9 1.348(6) . ?
C44 F8 1.363(6) . ?
C44 C45 1.503(7) . ?
C45 F11 1.355(6) . ?
C45 F10 1.364(6) . ?
C45 C46 1.485(9) . ?
C46 F14 1.306(8) . ?
C46 F13 1.307(9) . ?
C46 F12 1.318(8) . ?
C47 O14 1.226(5) . ?
C47 O13 1.250(5) . ?
C47 C48 1.563(6) . ?
C48 F15 1.355(5) . ?
C48 F16 1.363(5) . ?
C48 C49 1.511(6) . ?
C49 F18 1.332(5) . ?
C49 F17 1.349(5) . ?
C49 C50 1.563(7) . ?
C50 F19 1.275(6) . ?
C50 F20 1.280(6) . ?
C50 F21 1.339(7) . ?
C51 O16 1.235(5) . ?
C51 O15 1.244(5) . ?
C51 C52 1.528(6) . ?
C52 F22 1.226(8) . ?
C52 C55 1.360(18) . ?
C52 F23 1.383(6) . ?
C52 F30 1.580(12) . ?
C52 C53 1.582(10) . ?
C52 F29 1.589(12) . ?
C53 F24 1.335(8) . ?
C53 F25 1.40(2) . ?
C53 C54 1.532(10) . ?
C54 F28 1.310(10) . ?
C54 F26 1.319(11) . ?
C54 F27 1.342(11) . ?
C55 F31 1.38(2) . ?
C55 F32 1.38(2) . ?
C55 C56 1.47(3) . ?
C56 F33 1.25(7) . ?
C56 F34 1.31(3) . ?
C56 F35 1.33(2) . ?
N1 O2 1.209(5) . ?
N1 O1 1.214(5) . ?
N2 O3 1.215(6) . ?
N2 O4 1.219(6) . ?
N3 O6 1.199(6) . ?
N3 O5 1.224(6) . ?
N4 O8 1.214(5) . ?
N4 O7 1.217(5) . ?
O14 Ag1 2.526(3) 3_557 ?
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
C1 Ag1 C25 164.02(14) . . ?
C1 Ag1 O14 98.07(12) . 3_557 ?
C25 Ag1 O14 96.77(12) . 3_557 ?
C1 Ag1 Ag3 53.50(10) . . ?
C25 Ag1 Ag3 119.10(10) . . ?
O14 Ag1 Ag3 130.07(8) 3_557 . ?
C1 Ag1 Ag7 112.51(10) . . ?
C25 Ag1 Ag7 51.93(9) . . ?
O14 Ag1 Ag7 147.98(8) 3_557 . ?
Ag3 Ag1 Ag7 78.524(12) . . ?
C1 Ag1 Ag6 131.25(10) . . ?
C25 Ag1 Ag6 51.94(10) . . ?
O14 Ag1 Ag6 64.65(8) 3_557 . ?
Ag3 Ag1 Ag6 165.278(14) . . ?
Ag7 Ag1 Ag6 87.255(13) . . ?
C1 Ag1 Ag3 140.72(10) . 3_557 ?
C25 Ag1 Ag3 50.24(9) . 3_557 ?
O14 Ag1 Ag3 74.35(7) 3_557 3_557 ?
Ag3 Ag1 Ag3 101.728(11) . 3_557 ?
Ag7 Ag1 Ag3 86.945(11) . 3_557 ?
Ag6 Ag1 Ag3 81.081(11) . 3_557 ?
C1 Ag1 Ag2 89.01(10) . . ?
C25 Ag1 Ag2 81.16(9) . . ?
O14 Ag1 Ag2 106.21(7) 3_557 . ?
Ag3 Ag1 Ag2 112.311(12) . . ?
Ag7 Ag1 Ag2 66.619(10) . . ?
Ag6 Ag1 Ag2 57.449(10) . . ?
Ag3 Ag1 Ag2 130.255(13) 3_557 . ?
C1 Ag1 Ag8 52.77(10) . . ?
C25 Ag1 Ag8 128.97(10) . . ?
O14 Ag1 Ag8 68.86(7) 3_557 . ?
Ag3 Ag1 Ag8 105.648(13) . . ?
Ag7 Ag1 Ag8 122.663(15) . . ?
Ag6 Ag1 Ag8 78.794(11) . . ?
Ag3 Ag1 Ag8 142.836(15) 3_557 . ?
Ag2 Ag1 Ag8 58.994(11) . . ?
C1 Ag1 Ag4 49.37(10) . . ?
C25 Ag1 Ag4 114.78(9) . . ?
O14 Ag1 Ag4 137.86(7) 3_557 . ?
Ag3 Ag1 Ag4 57.202(10) . . ?
Ag7 Ag1 Ag4 65.944(11) . . ?
Ag6 Ag1 Ag4 113.368(12) . . ?
Ag3 Ag1 Ag4 147.537(13) 3_557 . ?
Ag2 Ag1 Ag4 55.939(9) . . ?
Ag8 Ag1 Ag4 69.613(13) . . ?
C17 Ag2 C9 176.30(14) . . ?
C17 Ag2 Ag5 126.88(10) . . ?
C9 Ag2 Ag5 54.98(10) . . ?
C17 Ag2 Ag6 126.03(10) . . ?
C9 Ag2 Ag6 53.23(10) . . ?
Ag5 Ag2 Ag6 105.569(13) . . ?
C17 Ag2 Ag4 53.19(10) . . ?
C9 Ag2 Ag4 123.64(10) . . ?
Ag5 Ag2 Ag4 109.091(14) . . ?
Ag6 Ag2 Ag4 124.318(14) . . ?
C17 Ag2 Ag5 54.53(10) . 3_657 ?
C9 Ag2 Ag5 128.93(10) . 3_657 ?
Ag5 Ag2 Ag5 104.296(12) . 3_657 ?
Ag6 Ag2 Ag5 104.996(14) . 3_657 ?
Ag4 Ag2 Ag5 106.889(13) . 3_657 ?
C17 Ag2 Ag8 127.03(10) . . ?
C9 Ag2 Ag8 49.84(10) . . ?
Ag5 Ag2 Ag8 67.245(12) . . ?
Ag6 Ag2 Ag8 81.363(14) . . ?
Ag4 Ag2 Ag8 73.838(12) . . ?
Ag5 Ag2 Ag8 170.821(15) 3_657 . ?
C17 Ag2 Ag1 91.71(10) . . ?
C9 Ag2 Ag1 84.89(10) . . ?
Ag5 Ag2 Ag1 127.861(13) . . ?
Ag6 Ag2 Ag1 60.454(11) . . ?
Ag4 Ag2 Ag1 63.889(10) . . ?
Ag5 Ag2 Ag1 127.615(13) 3_657 . ?
Ag8 Ag2 Ag1 61.199(11) . . ?
C17 Ag2 Ag7 45.87(10) . . ?
C9 Ag2 Ag7 132.02(10) . . ?
Ag5 Ag2 Ag7 171.979(14) . . ?
Ag6 Ag2 Ag7 82.326(11) . . ?
Ag4 Ag2 Ag7 64.327(11) . . ?
Ag5 Ag2 Ag7 74.449(11) 3_657 . ?
Ag8 Ag2 Ag7 113.395(13) . . ?
Ag1 Ag2 Ag7 54.636(9) . . ?
O9 Ag3 C1 106.46(12) . . ?
O9 Ag3 C25 110.00(11) . 3_557 ?
C1 Ag3 C25 109.75(12) . 3_557 ?
O9 Ag3 O13 90.16(11) . . ?
C1 Ag3 O13 125.51(12) . . ?
C25 Ag3 O13 112.23(12) 3_557 . ?
O9 Ag3 Ag1 146.12(7) . . ?
C1 Ag3 Ag1 46.64(9) . . ?
C25 Ag3 Ag1 100.09(9) 3_557 . ?
O13 Ag3 Ag1 92.62(8) . . ?
O9 Ag3 Ag4 80.21(7) . . ?
C1 Ag3 Ag4 53.59(9) . . ?
C25 Ag3 Ag4 163.13(9) 3_557 . ?
O13 Ag3 Ag4 80.29(7) . . ?
Ag1 Ag3 Ag4 67.057(10) . . ?
O9 Ag3 Ag1 134.79(8) . 3_557 ?
C1 Ag3 Ag1 116.82(9) . 3_557 ?
C25 Ag3 Ag1 43.95(9) 3_557 3_557 ?
O13 Ag3 Ag1 75.64(8) . 3_557 ?
Ag1 Ag3 Ag1 78.271(11) . 3_557 ?
Ag4 Ag3 Ag1 136.425(14) . 3_557 ?
O10 Ag4 C17 119.47(12) . . ?
O10 Ag4 C1 112.66(12) . . ?
C17 Ag4 C1 123.81(13) . . ?
O10 Ag4 O16 105.06(11) . . ?
C17 Ag4 O16 90.04(11) . . ?
C1 Ag4 O16 95.77(11) . . ?
O10 Ag4 Ag3 82.06(8) . . ?
C17 Ag4 Ag3 116.94(9) . . ?
C1 Ag4 Ag3 50.99(8) . . ?
O16 Ag4 Ag3 144.72(7) . . ?
O10 Ag4 Ag2 160.08(8) . . ?
C17 Ag4 Ag2 44.86(9) . . ?
C1 Ag4 Ag2 86.86(9) . . ?
O16 Ag4 Ag2 67.44(7) . . ?
Ag3 Ag4 Ag2 115.039(13) . . ?
O10 Ag4 Ag1 137.80(8) . . ?
C17 Ag4 Ag1 84.10(9) . . ?
C1 Ag4 Ag1 41.51(9) . . ?
O16 Ag4 Ag1 109.66(7) . . ?
Ag3 Ag4 Ag1 55.741(10) . . ?
Ag2 Ag4 Ag1 60.171(10) . . ?
O10 Ag4 Ag7 117.22(9) . . ?
C17 Ag4 Ag7 45.49(9) . . ?
C1 Ag4 Ag7 92.97(9) . . ?
O16 Ag4 Ag7 129.14(7) . . ?
Ag3 Ag4 Ag7 71.549(11) . . ?
Ag2 Ag4 Ag7 63.155(11) . . ?
Ag1 Ag4 Ag7 53.430(9) . . ?
O12 Ag5 C9 117.51(12) . . ?
O12 Ag5 C17 110.13(12) . 3_657 ?
C9 Ag5 C17 99.98(12) . 3_657 ?
O12 Ag5 O15 92.84(11) . . ?
C9 Ag5 O15 133.58(11) . . ?
C17 Ag5 O15 101.16(11) 3_657 . ?
O12 Ag5 Ag2 146.24(9) . . ?
C9 Ag5 Ag2 46.50(9) . . ?
C17 Ag5 Ag2 102.64(9) 3_657 . ?
O15 Ag5 Ag2 88.56(7) . . ?
O12 Ag5 Ag2 134.82(8) . 3_657 ?
C9 Ag5 Ag2 105.14(9) . 3_657 ?
C17 Ag5 Ag2 44.69(9) 3_657 3_657 ?
O15 Ag5 Ag2 65.56(7) . 3_657 ?
Ag2 Ag5 Ag2 75.707(12) . 3_657 ?
O12 Ag5 Ag8 88.16(8) . . ?
C9 Ag5 Ag8 45.59(9) . . ?
C17 Ag5 Ag8 145.29(9) 3_657 . ?
O15 Ag5 Ag8 107.30(7) . . ?
Ag2 Ag5 Ag8 59.445(11) . . ?
Ag2 Ag5 Ag8 135.005(14) 3_657 . ?
N5 Ag6 C9 127.03(14) . . ?
N5 Ag6 C25 110.48(14) . . ?
C9 Ag6 C25 119.08(12) . . ?
N5 Ag6 C10 99.39(14) . . ?
C9 Ag6 C10 28.15(12) . . ?
C25 Ag6 C10 139.88(12) . . ?
N5 Ag6 C26 94.13(13) . . ?
C9 Ag6 C26 138.83(12) . . ?
C25 Ag6 C26 27.22(12) . . ?
C10 Ag6 C26 165.63(12) . . ?
N5 Ag6 Ag2 168.52(11) . . ?
C9 Ag6 Ag2 45.15(9) . . ?
C25 Ag6 Ag2 80.20(8) . . ?
C10 Ag6 Ag2 73.29(9) . . ?
C26 Ag6 Ag2 94.06(8) . . ?
N5 Ag6 Ag1 128.46(11) . . ?
C9 Ag6 Ag1 81.68(9) . . ?
C25 Ag6 Ag1 44.20(9) . . ?
C10 Ag6 Ag1 96.15(9) . . ?
C26 Ag6 Ag1 71.41(8) . . ?
Ag2 Ag6 Ag1 62.098(10) . . ?
N6 Ag7 C25 110.64(14) . . ?
N6 Ag7 C17 119.59(15) . . ?
C25 Ag7 C17 112.43(12) . . ?
N6 Ag7 O13 89.81(13) . . ?
C25 Ag7 O13 118.06(12) . . ?
C17 Ag7 O13 104.70(12) . . ?
N6 Ag7 C18 98.10(14) . . ?
C25 Ag7 C18 139.49(12) . . ?
C17 Ag7 C18 27.28(12) . . ?
O13 Ag7 C18 88.99(11) . . ?
N6 Ag7 Ag1 149.90(12) . . ?
C25 Ag7 Ag1 45.80(9) . . ?
C17 Ag7 Ag1 89.81(9) . . ?
O13 Ag7 Ag1 88.55(7) . . ?
C18 Ag7 Ag1 111.92(8) . . ?
N6 Ag7 Ag2 142.32(12) . . ?
C25 Ag7 Ag2 73.47(9) . . ?
C17 Ag7 Ag2 39.14(9) . . ?
O13 Ag7 Ag2 122.31(7) . . ?
C18 Ag7 Ag2 66.42(8) . . ?
Ag1 Ag7 Ag2 58.745(9) . . ?
N6 Ag7 Ag4 145.24(11) . . ?
C25 Ag7 Ag4 103.93(9) . . ?
C17 Ag7 Ag4 45.39(9) . . ?
O13 Ag7 Ag4 70.39(7) . . ?
C18 Ag7 Ag4 54.82(8) . . ?
Ag1 Ag7 Ag4 60.626(10) . . ?
Ag2 Ag7 Ag4 52.518(9) . . ?
C9 Ag8 N7 127.61(14) . . ?
C9 Ag8 O11 103.99(12) . . ?
N7 Ag8 O11 77.91(15) . . ?
C9 Ag8 C1 119.10(12) . . ?
N7 Ag8 C1 95.74(15) . . ?
O11 Ag8 C1 127.88(13) . . ?
C9 Ag8 C2 145.12(12) . . ?
N7 Ag8 C2 80.33(14) . . ?
O11 Ag8 C2 102.10(12) . . ?
C1 Ag8 C2 27.49(12) . . ?
C9 Ag8 Ag2 43.48(9) . . ?
N7 Ag8 Ag2 164.65(12) . . ?
O11 Ag8 Ag2 114.87(9) . . ?
C1 Ag8 Ag2 83.09(8) . . ?
C2 Ag8 Ag2 103.95(8) . . ?
C9 Ag8 Ag1 80.33(9) . . ?
N7 Ag8 Ag1 109.52(12) . . ?
O11 Ag8 Ag1 166.91(10) . . ?
C1 Ag8 Ag1 42.38(9) . . ?
C2 Ag8 Ag1 69.50(8) . . ?
Ag2 Ag8 Ag1 59.807(10) . . ?
C9 Ag8 Ag5 46.57(9) . . ?
N7 Ag8 Ag5 133.81(12) . . ?
O11 Ag8 Ag5 64.84(9) . . ?
C1 Ag8 Ag5 128.29(9) . . ?
C2 Ag8 Ag5 131.87(8) . . ?
Ag2 Ag8 Ag5 53.310(11) . . ?
Ag1 Ag8 Ag5 112.690(14) . . ?
C2 C1 Ag1 161.6(3) . . ?
C2 C1 Ag3 116.4(3) . . ?
Ag1 C1 Ag3 79.87(12) . . ?
C2 C1 Ag4 102.9(3) . . ?
Ag1 C1 Ag4 89.12(13) . . ?
Ag3 C1 Ag4 75.42(11) . . ?
C2 C1 Ag8 80.4(2) . . ?
Ag1 C1 Ag8 84.86(13) . . ?
Ag3 C1 Ag8 161.59(17) . . ?
Ag4 C1 Ag8 94.24(12) . . ?
C1 C2 C3 176.1(4) . . ?
C1 C2 Ag8 72.1(2) . . ?
C3 C2 Ag8 111.5(2) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 119.3(2) . . ?
C8 C3 C2 120.7(2) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 N1 119.6(2) . . ?
C7 C6 N1 120.4(2) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 Ag2 166.3(3) . . ?
C10 C9 Ag8 97.3(3) . . ?
Ag2 C9 Ag8 86.68(13) . . ?
C10 C9 Ag5 114.6(3) . . ?
Ag2 C9 Ag5 78.52(12) . . ?
Ag8 C9 Ag5 87.85(12) . . ?
C10 C9 Ag6 84.7(3) . . ?
Ag2 C9 Ag6 81.62(12) . . ?
Ag8 C9 Ag6 111.85(14) . . ?
Ag5 C9 Ag6 151.08(17) . . ?
C9 C10 C11 176.2(4) . . ?
C9 C10 Ag6 67.1(2) . . ?
C11 C10 Ag6 116.0(2) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 120.1(2) . . ?
C16 C11 C10 119.8(2) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 N2 120.3(3) . . ?
C15 C14 N2 119.7(3) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 Ag2 176.0(3) . . ?
C18 C17 Ag4 98.5(3) . . ?
Ag2 C17 Ag4 81.94(13) . . ?
C18 C17 Ag7 89.0(3) . . ?
Ag2 C17 Ag7 94.99(14) . . ?
Ag4 C17 Ag7 89.12(12) . . ?
C18 C17 Ag5 98.0(3) . 3_657 ?
Ag2 C17 Ag5 80.79(12) . 3_657 ?
Ag4 C17 Ag5 159.08(17) . 3_657 ?
Ag7 C17 Ag5 104.05(14) . 3_657 ?
C17 C18 C19 174.9(4) . . ?
C17 C18 Ag7 63.7(2) . . ?
C19 C18 Ag7 119.7(2) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 119.3(2) . . ?
C24 C19 C18 120.7(2) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 N3 120.5(3) . . ?
C21 C22 N3 119.5(3) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 Ag1 172.1(3) . . ?
C26 C25 Ag7 101.3(3) . . ?
Ag1 C25 Ag7 82.27(12) . . ?
C26 C25 Ag3 97.9(3) . 3_557 ?
Ag1 C25 Ag3 85.81(13) . 3_557 ?
Ag7 C25 Ag3 123.16(15) . 3_557 ?
C26 C25 Ag6 88.3(3) . . ?
Ag1 C25 Ag6 83.87(12) . . ?
Ag7 C25 Ag6 120.91(14) . . ?
Ag3 C25 Ag6 112.60(14) 3_557 . ?
C25 C26 C27 177.2(4) . . ?
C25 C26 Ag6 64.5(2) . . ?
C27 C26 Ag6 118.1(2) . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C26 120.7(2) . . ?
C32 C27 C26 119.3(2) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 N4 120.6(2) . . ?
C31 C30 N4 119.4(2) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
N5 C33 C34 177.9(6) . . ?
C33 C34 H1 109.5 . . ?
C33 C34 H2 109.5 . . ?
H1 C34 H2 109.5 . . ?
C33 C34 H3 109.5 . . ?
H1 C34 H3 109.5 . . ?
H2 C34 H3 109.5 . . ?
N6 C35 C36 178.7(6) . . ?
C35 C36 H9 109.5 . . ?
C35 C36 H10 109.5 . . ?
H9 C36 H10 109.5 . . ?
C35 C36 H11 109.5 . . ?
H9 C36 H11 109.5 . . ?
H10 C36 H11 109.5 . . ?
N7 C37 C38 178.5(8) . . ?
C37 C38 H17 109.5 . . ?
C37 C38 H18 109.5 . . ?
H17 C38 H18 109.5 . . ?
C37 C38 H19 109.5 . . ?
H17 C38 H19 109.5 . . ?
H18 C38 H19 109.5 . . ?
O9 C39 O10 131.0(4) . . ?
O9 C39 C40 115.4(4) . . ?
O10 C39 C40 113.6(4) . . ?
F2 C40 F1 107.4(4) . . ?
F2 C40 C41 105.9(4) . . ?
F1 C40 C41 105.8(4) . . ?
F2 C40 C39 108.9(4) . . ?
F1 C40 C39 110.9(4) . . ?
C41 C40 C39 117.5(4) . . ?
F3 C41 F4 107.1(4) . . ?
F3 C41 C42 107.9(4) . . ?
F4 C41 C42 106.0(4) . . ?
F3 C41 C40 109.9(4) . . ?
F4 C41 C40 108.7(4) . . ?
C42 C41 C40 116.8(4) . . ?
F5 C42 F6 108.9(5) . . ?
F5 C42 F7 108.7(5) . . ?
F6 C42 F7 106.4(5) . . ?
F5 C42 C41 110.8(5) . . ?
F6 C42 C41 110.7(5) . . ?
F7 C42 C41 111.2(5) . . ?
O12 C43 O11 130.3(4) . . ?
O12 C43 C44 115.8(4) . . ?
O11 C43 C44 113.9(4) . . ?
F9 C44 F8 104.0(4) . . ?
F9 C44 C45 108.2(4) . . ?
F8 C44 C45 106.9(4) . . ?
F9 C44 C43 108.0(4) . . ?
F8 C44 C43 110.9(4) . . ?
C45 C44 C43 117.8(4) . . ?
F11 C45 F10 107.4(5) . . ?
F11 C45 C46 106.7(5) . . ?
F10 C45 C46 108.6(5) . . ?
F11 C45 C44 108.5(4) . . ?
F10 C45 C44 107.4(4) . . ?
C46 C45 C44 117.8(5) . . ?
F14 C46 F13 108.3(6) . . ?
F14 C46 F12 109.6(7) . . ?
F13 C46 F12 106.9(8) . . ?
F14 C46 C45 110.2(7) . . ?
F13 C46 C45 109.8(7) . . ?
F12 C46 C45 111.9(5) . . ?
O14 C47 O13 130.1(4) . . ?
O14 C47 C48 115.2(4) . . ?
O13 C47 C48 114.7(4) . . ?
F15 C48 F16 105.9(3) . . ?
F15 C48 C49 107.8(4) . . ?
F16 C48 C49 106.8(3) . . ?
F15 C48 C47 111.2(3) . . ?
F16 C48 C47 113.0(4) . . ?
C49 C48 C47 111.7(4) . . ?
F18 C49 F17 107.0(4) . . ?
F18 C49 C48 109.6(4) . . ?
F17 C49 C48 108.3(4) . . ?
F18 C49 C50 107.5(4) . . ?
F17 C49 C50 107.9(4) . . ?
C48 C49 C50 116.2(4) . . ?
F19 C50 F20 113.0(6) . . ?
F19 C50 F21 105.8(5) . . ?
F20 C50 F21 105.8(4) . . ?
F19 C50 C49 111.5(4) . . ?
F20 C50 C49 112.1(4) . . ?
F21 C50 C49 108.2(5) . . ?
O16 C51 O15 128.9(4) . . ?
O16 C51 C52 115.5(4) . . ?
O15 C51 C52 115.6(4) . . ?
F22 C52 C55 105.6(9) . . ?
F22 C52 F23 111.6(6) . . ?
C55 C52 F23 63.1(9) . . ?
F22 C52 C51 112.0(5) . . ?
C55 C52 C51 141.5(10) . . ?
F23 C52 C51 108.3(4) . . ?
F22 C52 F30 52.5(6) . . ?
C55 C52 F30 101.0(11) . . ?
F23 C52 F30 63.7(6) . . ?
C51 C52 F30 107.9(5) . . ?
F22 C52 C53 113.0(5) . . ?
C55 C52 C53 46.0(10) . . ?
F23 C52 C53 102.6(5) . . ?
C51 C52 C53 108.8(5) . . ?
F30 C52 C53 143.2(6) . . ?
F22 C52 F29 32.0(7) . . ?
C55 C52 F29 98.9(9) . . ?
F23 C52 F29 137.1(8) . . ?
C51 C52 F29 108.5(6) . . ?
F30 C52 F29 84.5(9) . . ?
C53 C52 F29 85.6(7) . . ?
F24 C53 F25 106.4(9) . . ?
F24 C53 C54 107.2(6) . . ?
F25 C53 C54 106.6(11) . . ?
F24 C53 C52 106.5(6) . . ?
F25 C53 C52 114.9(10) . . ?
C54 C53 C52 114.7(6) . . ?
F28 C54 F26 110.0(8) . . ?
F28 C54 F27 106.5(8) . . ?
F26 C54 F27 108.6(7) . . ?
F28 C54 C53 111.7(7) . . ?
F26 C54 C53 111.6(7) . . ?
F27 C54 C53 108.3(8) . . ?
C52 C55 F31 121.9(16) . . ?
C52 C55 F32 102.1(13) . . ?
F31 C55 F32 106.1(18) . . ?
C52 C55 C56 112.2(19) . . ?
F31 C55 C56 107.5(17) . . ?
F32 C55 C56 105.5(16) . . ?
F33 C56 F34 115(4) . . ?
F33 C56 F35 122(3) . . ?
F34 C56 F35 104(2) . . ?
F33 C56 C55 95(3) . . ?
F34 C56 C55 111(2) . . ?
F35 C56 C55 109.9(19) . . ?
O2 N1 O1 124.0(4) . . ?
O2 N1 C6 118.0(4) . . ?
O1 N1 C6 118.1(4) . . ?
O3 N2 O4 124.5(4) . . ?
O3 N2 C14 118.6(4) . . ?
O4 N2 C14 117.0(4) . . ?
O6 N3 O5 123.9(4) . . ?
O6 N3 C22 117.8(5) . . ?
O5 N3 C22 118.3(4) . . ?
O8 N4 O7 124.6(4) . . ?
O8 N4 C30 118.3(4) . . ?
O7 N4 C30 117.1(4) . . ?
C33 N5 Ag6 171.7(4) . . ?
C35 N6 Ag7 156.2(4) . . ?
C37 N7 Ag8 155.8(4) . . ?
C39 O9 Ag3 122.0(3) . . ?
C39 O10 Ag4 122.9(3) . . ?
C43 O11 Ag8 140.6(3) . . ?
C43 O12 Ag5 112.4(3) . . ?
C47 O13 Ag3 116.0(3) . . ?
C47 O13 Ag7 126.8(3) . . ?
Ag3 O13 Ag7 98.45(11) . . ?
C47 O14 Ag1 114.6(3) . 3_557 ?
C51 O15 Ag5 103.7(3) . . ?
C51 O16 Ag4 126.7(3) . . ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full 27.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 1.427
_refine_diff_density_min -1.380
_refine_diff_density_rms 0.093