Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Prof Qin-Hui Luo'
_publ_contact_author_address     
;
Coordination Chemistry Institute
Nanjing University
Nanjing
210093
CHINA
;

_publ_contact_author_email       QHLUO@JLONLINE.COM

_publ_section_title              
;
A Study on Oxygen Insertion in Dinuclear Silver
Cryptates
;
loop_
_publ_author_name
'Qin-Hui Luo'
'Chun-ying Duan'
'Yi-Zhi Li'
'Cheng-Yu Shen'
;
Zhi-Lin Wang
;

data_ag-1
_database_code_depnum_ccdc_archive 'CCDC 201193'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C42 H54 Ag2 N8 O, 2(Cl O4), 0.525(H2 O), 0.475(H2 O)'
_chemical_formula_sum            'C42 H56 Ag2 Cl2 N8 O10'
_chemical_formula_weight         1119.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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   '
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.381(6)
_cell_length_b                   11.929(5)
_cell_length_c                   19.735(9)
_cell_angle_alpha                83.37(2)
_cell_angle_beta                 89.08(4)
_cell_angle_gamma                81.58(4)
_cell_volume                     2401(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      25.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'XPRER(Siemens, 1997)'

_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       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.001
_diffrn_reflns_number            9976
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       12
_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         1.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8456
_reflns_number_gt                7010
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'

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

_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^)+(0.1000P)^2^+1.9900P] 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         8456
_refine_ls_number_parameters     597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6475(8) 0.7855(8) 0.5402(5) 0.074(3) Uani 0.502(11) 1 d P A 1
H25 H 0.6607 0.8086 0.5040 0.089 Uiso 0.502(11) 1 d PR A 1
C32 C 1.1569(5) 0.7598(5) 0.8850(3) 0.0538(14) Uani 1 1 d . . .
H32A H 1.2057 0.7974 0.9140 0.065 Uiso 0.502(11) 1 d PR A 2
O2 O 1.2495(9) 0.8154(8) 0.9229(5) 0.071(3) Uani 0.498(11) 1 d P A 1
H32 H 1.2861 0.7628 0.9606 0.106 Uiso 0.498(11) 1 d PR A 1
C25 C 0.7577(5) 0.7400(5) 0.5843(3) 0.0503(13) Uani 1 1 d . . .
H25A H 0.6958 0.7770 0.5503 0.060 Uiso 0.498(11) 1 d PR A 2
O3 O 0.6512(8) 0.8721(8) 0.1837(5) 0.074(3) Uani 0.525(9) 1 d P . .
H3E H 0.5868 0.8558 0.1627 0.089 Uiso 0.525(9) 1 d PR . .
H3F H 0.6427 0.8506 0.2259 0.089 Uiso 0.525(9) 1 d PR . .
O4 O 0.9131(9) 0.7481(8) 0.1567(5) 0.071(3) Uani 0.475(9) 1 d P . .
H4A H 0.9367 0.7712 0.1167 0.085 Uiso 0.475(9) 1 d PR . .
H4B H 0.8374 0.7829 0.1638 0.085 Uiso 0.475(9) 1 d PR . .
Ag1 Ag 0.86821(4) 0.73531(3) 0.82587(2) 0.04879(14) Uani 1 1 d . . .
Ag2 Ag 1.05426(4) 0.72151(3) 0.648780(19) 0.04720(14) Uani 1 1 d . . .
C1 C 0.6173(6) 0.7444(6) 0.9267(4) 0.0695(17) Uani 1 1 d . . .
H1A H 0.5774 0.7486 0.9712 0.083 Uiso 1 1 calc R A .
H1B H 0.6074 0.6707 0.9128 0.083 Uiso 1 1 calc R . .
C2 C 0.5432(6) 0.8344(6) 0.8778(3) 0.0654(16) Uani 1 1 d . A .
H2A H 0.5603 0.9080 0.8888 0.078 Uiso 1 1 calc R . .
H2B H 0.4510 0.8317 0.8851 0.078 Uiso 1 1 calc R . .
C3 C 0.5724(6) 0.8277(6) 0.8002(3) 0.0665(16) Uani 1 1 d . . .
H3A H 0.5761 0.7494 0.7905 0.080 Uiso 1 1 calc R A .
H3B H 0.5022 0.8738 0.7733 0.080 Uiso 1 1 calc R . .
C4 C 0.6962(6) 0.9660(6) 0.7514(3) 0.0621(15) Uani 1 1 d . . .
H4 H 0.6155 1.0098 0.7419 0.075 Uiso 1 1 calc R A .
C5 C 0.9329(6) 0.9546(5) 0.7199(3) 0.0508(13) Uani 1 1 d . . .
H5 H 0.9395 0.8758 0.7213 0.061 Uiso 1 1 calc R A .
C6 C 0.8133(6) 1.0185(5) 0.7309(3) 0.0553(14) Uani 1 1 d . A .
C7 C 0.8029(7) 1.1373(5) 0.7248(3) 0.0625(16) Uani 1 1 d . . .
H7 H 0.7220 1.1810 0.7292 0.075 Uiso 1 1 calc R A .
C8 C 0.9095(7) 1.1893(5) 0.7125(3) 0.0639(16) Uani 1 1 d . A .
H8 H 0.9016 1.2683 0.7099 0.077 Uiso 1 1 calc R . .
C9 C 1.0299(7) 1.1264(5) 0.7038(3) 0.0603(15) Uani 1 1 d . . .
H9 H 1.1029 1.1628 0.6958 0.072 Uiso 1 1 calc R A .
C10 C 1.0417(6) 1.0067(5) 0.7070(3) 0.0511(13) Uani 1 1 d . A .
C11 C 1.1697(6) 0.9443(5) 0.6933(3) 0.0525(13) Uani 1 1 d . . .
H11 H 1.2418 0.9802 0.6992 0.063 Uiso 1 1 calc R A .
C12 C 1.3279(6) 0.8043(5) 0.6571(3) 0.0634(15) Uani 1 1 d . . .
H12A H 1.3514 0.7277 0.6799 0.076 Uiso 1 1 calc R A .
H12B H 1.3838 0.8525 0.6749 0.076 Uiso 1 1 calc R . .
C13 C 1.3538(6) 0.8026(5) 0.5811(3) 0.0598(15) Uani 1 1 d . A .
H13A H 1.3139 0.8753 0.5580 0.072 Uiso 1 1 calc R . .
H13B H 1.4471 0.7980 0.5741 0.072 Uiso 1 1 calc R . .
C14 C 1.3078(6) 0.7092(6) 0.5459(3) 0.0639(16) Uani 1 1 d . . .
H14A H 1.3451 0.7115 0.5005 0.077 Uiso 1 1 calc R A .
H14B H 1.3426 0.6363 0.5707 0.077 Uiso 1 1 calc R . .
C15 C 0.8165(7) 0.6453(5) 0.9837(3) 0.0618(15) Uani 1 1 d . . .
H15A H 0.9062 0.6538 0.9923 0.074 Uiso 1 1 calc R A .
H15B H 0.7703 0.6490 1.0267 0.074 Uiso 1 1 calc R . .
C16 C 0.8156(6) 0.5259(5) 0.9621(3) 0.0639(16) Uani 1 1 d . A .
H16A H 0.8379 0.4706 1.0017 0.077 Uiso 1 1 calc R . .
H16B H 0.7272 0.5201 0.9492 0.077 Uiso 1 1 calc R . .
C17 C 0.9038(6) 0.4922(5) 0.9050(3) 0.0596(15) Uani 1 1 d . . .
H17A H 0.9886 0.5138 0.9124 0.072 Uiso 1 1 calc R A .
H17B H 0.9150 0.4099 0.9059 0.072 Uiso 1 1 calc R . .
C18 C 0.8032(6) 0.4800(5) 0.8037(3) 0.0524(13) Uani 1 1 d . . .
H18 H 0.8001 0.4056 0.8231 0.063 Uiso 1 1 calc R A .
C19 C 0.7783(5) 0.6089(4) 0.6937(2) 0.0446(11) Uani 1 1 d . . .
H19 H 0.8363 0.6522 0.7098 0.054 Uiso 1 1 calc R A .
C20 C 0.7454(5) 0.5158(4) 0.7348(3) 0.0477(12) Uani 1 1 d . A .
C21 C 0.6572(6) 0.4526(5) 0.7102(3) 0.0564(14) Uani 1 1 d . . .
H21 H 0.6359 0.3892 0.7376 0.068 Uiso 1 1 calc R A .
C22 C 0.6008(6) 0.4806(5) 0.6469(3) 0.0550(14) Uani 1 1 d . A .
H22 H 0.5414 0.4381 0.6314 0.066 Uiso 1 1 calc R . .
C23 C 0.6359(5) 0.5749(5) 0.6071(3) 0.0515(13) Uani 1 1 d . . .
H23 H 0.5979 0.5964 0.5644 0.062 Uiso 1 1 calc R A .
C24 C 0.7266(5) 0.6387(5) 0.6291(3) 0.0476(12) Uani 1 1 d . A .
C26 C 0.8797(6) 0.8783(5) 0.5394(3) 0.0583(14) Uani 1 1 d . . .
H26A H 0.9182 0.9331 0.5623 0.070 Uiso 1 1 calc R A .
H26B H 0.7951 0.9148 0.5222 0.070 Uiso 1 1 calc R . .
C27 C 0.9658(6) 0.8443(6) 0.4799(3) 0.0607(15) Uani 1 1 d . A .
H27A H 0.9507 0.9058 0.4430 0.073 Uiso 1 1 calc R . .
H27B H 0.9371 0.7779 0.4643 0.073 Uiso 1 1 calc R . .
C28 C 1.1129(6) 0.8171(6) 0.4924(3) 0.0636(16) Uani 1 1 d . . .
H28A H 1.1546 0.8098 0.4484 0.076 Uiso 1 1 calc R A .
H28B H 1.1406 0.8828 0.5095 0.076 Uiso 1 1 calc R . .
C29 C 0.7756(6) 0.8507(6) 0.9645(3) 0.0654(16) Uani 1 1 d . . .
H29A H 0.7366 0.8453 1.0095 0.078 Uiso 1 1 calc R A .
H29B H 0.7263 0.9157 0.9376 0.078 Uiso 1 1 calc R . .
C30 C 0.9136(6) 0.8775(6) 0.9722(3) 0.0635(16) Uani 1 1 d . A .
H30A H 0.9630 0.8133 0.9996 0.076 Uiso 1 1 calc R . .
H30B H 0.9086 0.9428 0.9977 0.076 Uiso 1 1 calc R . .
C31 C 0.9912(6) 0.9030(5) 0.9066(3) 0.0548(13) Uani 1 1 d . . .
H31A H 0.9362 0.9565 0.8747 0.066 Uiso 1 1 calc R A .
H31B H 1.0649 0.9392 0.9175 0.066 Uiso 1 1 calc R . .
C33 C 1.1771(5) 0.6138(5) 0.8019(3) 0.0470(12) Uani 1 1 d . . .
H33 H 1.1026 0.6517 0.7792 0.056 Uiso 1 1 calc R A .
C34 C 1.2204(5) 0.6594(5) 0.8567(2) 0.0493(12) Uani 1 1 d . A .
C35 C 1.3375(6) 0.5914(6) 0.8891(3) 0.0614(15) Uani 1 1 d . . .
H35 H 1.3709 0.6156 0.9275 0.074 Uiso 1 1 calc R A .
C36 C 1.3973(6) 0.4977(6) 0.8664(3) 0.0644(16) Uani 1 1 d . A .
H36 H 1.4747 0.4610 0.8868 0.077 Uiso 1 1 calc R . .
C37 C 1.3461(6) 0.4530(5) 0.8124(3) 0.0630(16) Uani 1 1 d . . .
H37 H 1.3839 0.3831 0.7994 0.076 Uiso 1 1 calc R A .
C38 C 1.2391(6) 0.5134(5) 0.7785(3) 0.0538(13) Uani 1 1 d . A .
C39 C 1.1923(6) 0.4673(5) 0.7168(3) 0.0565(14) Uani 1 1 d . . .
H39 H 1.2161 0.3902 0.7123 0.068 Uiso 1 1 calc R A .
C40 C 1.0913(6) 0.4710(5) 0.6128(3) 0.0591(14) Uani 1 1 d . . .
H40A H 1.0001 0.4949 0.6016 0.071 Uiso 1 1 calc R A .
H40B H 1.1037 0.3892 0.6257 0.071 Uiso 1 1 calc R . .
C41 C 1.1727(6) 0.4971(5) 0.5495(3) 0.0554(14) Uani 1 1 d . A .
H41A H 1.2628 0.4900 0.5638 0.066 Uiso 1 1 calc R . .
H41B H 1.1676 0.4384 0.5199 0.066 Uiso 1 1 calc R . .
C42 C 1.1389(6) 0.6114(5) 0.5075(3) 0.0608(15) Uani 1 1 d . . .
H42A H 1.1868 0.6094 0.4650 0.073 Uiso 1 1 calc R A .
H42B H 1.0469 0.6217 0.4964 0.073 Uiso 1 1 calc R . .
N1 N 0.7571(5) 0.7486(4) 0.9338(2) 0.0587(12) Uani 1 1 d . A .
N2 N 0.6976(5) 0.8686(4) 0.7800(2) 0.0561(11) Uani 1 1 d . A .
N3 N 1.1908(4) 0.8461(4) 0.6740(2) 0.0482(10) Uani 1 1 d . A .
N4 N 1.1657(4) 0.7138(4) 0.5397(2) 0.0500(10) Uani 1 1 d . A .
N5 N 0.8560(5) 0.5442(4) 0.8372(2) 0.0535(11) Uani 1 1 d . A .
N6 N 0.8626(4) 0.7778(4) 0.5898(2) 0.0492(10) Uani 1 1 d . A .
N7 N 1.0402(5) 0.7975(4) 0.8728(2) 0.0536(11) Uani 1 1 d . A .
N8 N 1.1236(4) 0.5274(4) 0.6718(2) 0.0493(10) Uani 1 1 d . A .
Cl1 Cl 0.57904(16) 0.81209(14) 0.38349(8) 0.0636(4) Uani 1 1 d . . .
O11 O 0.5614(5) 0.7233(4) 0.4292(2) 0.0793(13) Uani 1 1 d . . .
O12 O 0.6932(5) 0.8407(4) 0.3946(2) 0.0803(13) Uani 1 1 d . . .
O13 O 0.4874(5) 0.8983(5) 0.3900(3) 0.0881(15) Uani 1 1 d . . .
O14 O 0.5735(5) 0.7816(5) 0.3218(3) 0.0856(14) Uani 1 1 d . . .
Cl2 Cl 0.68114(17) 0.20519(13) 0.92045(8) 0.0645(4) Uani 1 1 d . . .
O21 O 0.6537(5) 0.3087(4) 0.9456(2) 0.0767(13) Uani 1 1 d . . .
O22 O 0.6565(5) 0.1253(4) 0.9716(2) 0.0769(13) Uani 1 1 d . . .
O23 O 0.6076(5) 0.2089(5) 0.8654(3) 0.0875(14) Uani 1 1 d . . .
O24 O 0.8105(5) 0.1851(4) 0.9018(3) 0.0803(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
O1 0.063(6) 0.089(7) 0.079(6) -0.019(5) -0.005(4) -0.030(5)
C32 0.042(3) 0.080(4) 0.047(3) -0.014(3) -0.009(2) -0.025(3)
O2 0.068(6) 0.074(6) 0.076(6) -0.008(5) -0.009(5) -0.027(5)
C25 0.050(3) 0.055(3) 0.041(3) 0.004(2) -0.008(2) 0.002(3)
O3 0.069(6) 0.082(6) 0.076(6) -0.013(5) -0.008(4) -0.020(5)
O4 0.066(6) 0.081(7) 0.070(6) -0.017(5) 0.009(5) -0.015(5)
Ag1 0.0505(3) 0.0482(2) 0.0482(2) -0.00362(17) -0.00630(18) -0.00946(18)
Ag2 0.0486(2) 0.0465(2) 0.0470(2) -0.00679(17) -0.00487(17) -0.00687(18)
C1 0.055(4) 0.077(4) 0.081(4) -0.016(4) 0.017(3) -0.021(3)
C2 0.047(3) 0.079(4) 0.073(4) -0.007(3) 0.002(3) -0.019(3)
C3 0.059(4) 0.081(4) 0.061(4) -0.001(3) -0.011(3) -0.018(3)
C4 0.054(3) 0.070(4) 0.058(3) 0.002(3) -0.001(3) -0.003(3)
C5 0.066(4) 0.041(3) 0.046(3) -0.004(2) 0.001(3) -0.009(3)
C6 0.070(4) 0.043(3) 0.048(3) 0.001(2) 0.000(3) 0.004(3)
C7 0.077(4) 0.048(3) 0.060(3) 0.000(3) 0.012(3) -0.005(3)
C8 0.083(5) 0.047(3) 0.064(4) -0.013(3) 0.017(3) -0.014(3)
C9 0.075(4) 0.048(3) 0.062(3) -0.012(3) 0.015(3) -0.019(3)
C10 0.066(4) 0.044(3) 0.044(3) -0.008(2) 0.007(3) -0.007(3)
C11 0.061(3) 0.051(3) 0.051(3) -0.012(2) -0.003(3) -0.020(3)
C12 0.053(3) 0.059(4) 0.078(4) -0.013(3) -0.009(3) -0.005(3)
C13 0.050(3) 0.064(4) 0.071(4) -0.013(3) 0.010(3) -0.024(3)
C14 0.046(3) 0.072(4) 0.076(4) -0.021(3) 0.010(3) -0.008(3)
C15 0.069(4) 0.069(4) 0.049(3) -0.005(3) 0.009(3) -0.017(3)
C16 0.070(4) 0.061(4) 0.061(4) 0.003(3) -0.005(3) -0.017(3)
C17 0.076(4) 0.055(3) 0.048(3) 0.006(2) -0.011(3) -0.017(3)
C18 0.063(3) 0.044(3) 0.049(3) 0.004(2) -0.002(3) -0.012(3)
C19 0.050(3) 0.040(3) 0.045(3) -0.012(2) 0.002(2) -0.008(2)
C20 0.052(3) 0.043(3) 0.050(3) -0.013(2) -0.001(2) -0.006(2)
C21 0.061(3) 0.044(3) 0.065(4) -0.009(3) 0.010(3) -0.007(3)
C22 0.055(3) 0.050(3) 0.064(3) -0.008(3) -0.004(3) -0.019(3)
C23 0.046(3) 0.046(3) 0.063(3) -0.015(2) -0.005(2) 0.000(2)
C24 0.038(3) 0.053(3) 0.052(3) -0.008(2) 0.001(2) -0.009(2)
C26 0.059(3) 0.057(3) 0.055(3) 0.010(3) -0.006(3) -0.009(3)
C27 0.064(4) 0.067(4) 0.052(3) 0.005(3) 0.005(3) -0.021(3)
C28 0.062(4) 0.076(4) 0.054(3) 0.001(3) 0.001(3) -0.023(3)
C29 0.068(4) 0.065(4) 0.068(4) -0.022(3) 0.003(3) -0.015(3)
C30 0.067(4) 0.080(4) 0.052(3) -0.033(3) -0.001(3) -0.020(3)
C31 0.056(3) 0.042(3) 0.070(4) -0.011(3) 0.000(3) -0.013(3)
C33 0.044(3) 0.052(3) 0.046(3) -0.005(2) -0.006(2) -0.012(2)
C34 0.045(3) 0.064(3) 0.039(3) -0.006(2) 0.004(2) -0.008(3)
C35 0.054(3) 0.084(4) 0.047(3) -0.004(3) -0.009(3) -0.012(3)
C36 0.047(3) 0.070(4) 0.069(4) 0.007(3) -0.013(3) 0.008(3)
C37 0.062(4) 0.055(3) 0.068(4) 0.008(3) -0.015(3) -0.003(3)
C38 0.058(3) 0.049(3) 0.050(3) 0.001(2) 0.004(3) 0.003(3)
C39 0.064(4) 0.042(3) 0.063(3) -0.011(3) -0.005(3) -0.001(3)
C40 0.073(4) 0.053(3) 0.055(3) -0.012(3) -0.006(3) -0.014(3)
C41 0.062(3) 0.049(3) 0.062(3) -0.025(3) 0.002(3) -0.014(3)
C42 0.064(4) 0.075(4) 0.049(3) -0.023(3) 0.009(3) -0.017(3)
N1 0.058(3) 0.058(3) 0.061(3) -0.005(2) 0.015(2) -0.015(2)
N2 0.054(3) 0.060(3) 0.055(3) -0.007(2) -0.009(2) -0.007(2)
N3 0.050(3) 0.044(2) 0.050(2) -0.0012(19) -0.013(2) -0.007(2)
N4 0.054(3) 0.051(3) 0.047(2) -0.011(2) 0.009(2) -0.011(2)
N5 0.057(3) 0.043(2) 0.058(3) 0.004(2) -0.007(2) -0.004(2)
N6 0.043(2) 0.064(3) 0.041(2) -0.002(2) -0.0034(19) -0.009(2)
N7 0.057(3) 0.050(3) 0.054(3) -0.013(2) -0.002(2) -0.001(2)
N8 0.049(3) 0.045(2) 0.052(3) -0.006(2) 0.001(2) -0.001(2)
Cl1 0.0605(9) 0.0670(9) 0.0631(9) -0.0007(7) -0.0030(7) -0.0138(8)
O11 0.081(3) 0.074(3) 0.082(3) 0.001(2) 0.005(3) -0.016(3)
O12 0.083(3) 0.074(3) 0.082(3) 0.001(2) 0.005(3) -0.017(3)
O13 0.092(4) 0.089(4) 0.082(3) -0.004(3) 0.002(3) -0.013(3)
O14 0.083(3) 0.094(4) 0.078(3) -0.007(3) 0.000(3) -0.011(3)
Cl2 0.0724(10) 0.0572(9) 0.0623(9) -0.0059(7) 0.0056(8) -0.0053(7)
O21 0.084(3) 0.063(3) 0.084(3) -0.009(2) 0.004(3) -0.015(2)
O22 0.085(3) 0.063(3) 0.084(3) -0.009(2) 0.005(3) -0.015(2)
O23 0.084(3) 0.090(4) 0.089(4) -0.014(3) 0.002(3) -0.011(3)
O24 0.076(3) 0.074(3) 0.087(3) -0.008(2) 0.006(3) 0.000(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
O1 C25 1.450(10) . ?
O1 H25 0.7543 . ?
O1 H25A 0.5333 . ?
C32 N7 1.246(7) . ?
C32 C34 1.447(8) . ?
C32 O2 1.500(10) . ?
C32 H32A 0.9598 . ?
O2 H32A 0.5685 . ?
O2 H32 0.9599 . ?
C25 N6 1.249(7) . ?
C25 C24 1.485(7) . ?
C25 H25A 0.9601 . ?
O3 H3E 0.8500 . ?
O3 H3F 0.8499 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
Ag1 N7 2.279(5) . ?
Ag1 N5 2.287(5) . ?
Ag1 N2 2.319(5) . ?
Ag1 N1 2.416(5) . ?
Ag1 Ag2 3.974(2) . ?
Ag2 N6 2.295(4) . ?
Ag2 N3 2.297(4) . ?
Ag2 N8 2.316(4) . ?
Ag2 N4 2.433(4) . ?
C1 N1 1.469(8) . ?
C1 C2 1.490(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.565(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.486(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N2 1.231(7) . ?
C4 C6 1.477(9) . ?
C4 H4 0.9300 . ?
C5 C10 1.373(8) . ?
C5 C6 1.386(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(8) . ?
C7 C8 1.350(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.380(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.410(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.463(8) . ?
C11 N3 1.260(7) . ?
C11 H11 0.9300 . ?
C12 N3 1.484(7) . ?
C12 C13 1.522(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.515(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N4 1.475(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.535(9) . ?
C15 N1 1.545(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.495(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N5 1.470(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N5 1.255(7) . ?
C18 C20 1.485(7) . ?
C18 H18 0.9300 . ?
C19 C24 1.379(7) . ?
C19 C20 1.379(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(8) . ?
C21 C22 1.373(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(7) . ?
C23 H23 0.9300 . ?
C26 N6 1.496(7) . ?
C26 C27 1.520(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.532(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N4 1.498(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N1 1.460(8) . ?
C29 C30 1.526(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.537(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N7 1.511(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 C34 1.375(7) . ?
C33 C38 1.398(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.470(8) . ?
C35 C36 1.319(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.371(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.508(8) . ?
C39 N8 1.239(7) . ?
C39 H39 0.9300 . ?
C40 N8 1.475(7) . ?
C40 C41 1.524(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.510(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N4 1.502(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
Cl1 O12 1.309(5) . ?
Cl1 O13 1.311(6) . ?
Cl1 O14 1.314(5) . ?
Cl1 O11 1.342(5) . ?
Cl2 O23 1.330(6) . ?
Cl2 O22 1.354(5) . ?
Cl2 O21 1.373(5) . ?
Cl2 O24 1.381(5) . ?

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
C25 O1 H25 118.3 . . ?
H25 O1 H25A 100.5 . . ?
N7 C32 C34 121.2(5) . . ?
N7 C32 O2 126.0(7) . . ?
C34 C32 O2 112.5(6) . . ?
N7 C32 H32A 119.7 . . ?
C34 C32 H32A 119.1 . . ?
C32 O2 H32 109.1 . . ?
H32A O2 H32 106.1 . . ?
N6 C25 O1 129.0(6) . . ?
N6 C25 C24 121.5(5) . . ?
O1 C25 C24 109.3(6) . . ?
N6 C25 H25A 119.4 . . ?
C24 C25 H25A 119.1 . . ?
H3E O3 H3F 108.0 . . ?
H4A O4 H4B 108.4 . . ?
N7 Ag1 N5 119.19(17) . . ?
N7 Ag1 N2 118.94(17) . . ?
N5 Ag1 N2 121.42(17) . . ?
N7 Ag1 N1 88.02(17) . . ?
N5 Ag1 N1 89.20(17) . . ?
N2 Ag1 N1 86.03(18) . . ?
N6 Ag2 N3 123.36(16) . . ?
N6 Ag2 N8 117.47(17) . . ?
N3 Ag2 N8 118.73(16) . . ?
N6 Ag2 N4 88.19(16) . . ?
N3 Ag2 N4 87.46(16) . . ?
N8 Ag2 N4 87.75(16) . . ?
N1 C1 C2 116.9(5) . . ?
N1 C1 H1A 108.1 . . ?
C2 C1 H1A 108.1 . . ?
N1 C1 H1B 108.1 . . ?
C2 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 C3 116.7(6) . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
C3 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
N2 C3 C2 111.6(5) . . ?
N2 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C6 124.8(6) . . ?
N2 C4 H4 117.6 . . ?
C6 C4 H4 117.6 . . ?
C10 C5 C6 120.6(5) . . ?
C10 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.2(6) . . ?
C5 C6 C4 122.7(5) . . ?
C7 C6 C4 118.1(6) . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.8(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 119.2(5) . . ?
C5 C10 C11 123.1(5) . . ?
C9 C10 C11 117.6(5) . . ?
N3 C11 C10 125.6(5) . . ?
N3 C11 H11 117.2 . . ?
C10 C11 H11 117.2 . . ?
N3 C12 C13 114.1(5) . . ?
N3 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N3 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 H13A 107.7 . . ?
C12 C13 H13A 107.7 . . ?
C14 C13 H13B 107.7 . . ?
C12 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
N4 C14 C13 116.5(5) . . ?
N4 C14 H14A 108.2 . . ?
C13 C14 H14A 108.2 . . ?
N4 C14 H14B 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 N1 117.5(5) . . ?
C16 C15 H15A 107.9 . . ?
N1 C15 H15A 107.9 . . ?
C16 C15 H15B 107.9 . . ?
N1 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C17 C16 C15 117.3(5) . . ?
C17 C16 H16A 108.0 . . ?
C15 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
C15 C16 H16B 108.0 . . ?
H16A C16 H16B 107.2 . . ?
N5 C17 C16 113.8(5) . . ?
N5 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
N5 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N5 C18 C20 123.8(5) . . ?
N5 C18 H18 118.1 . . ?
C20 C18 H18 118.1 . . ?
C24 C19 C20 121.0(5) . . ?
C24 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 118.7(5) . . ?
C19 C20 C18 121.9(5) . . ?
C21 C20 C18 119.3(5) . . ?
C22 C21 C20 122.3(5) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 117.3(5) . . ?
C21 C22 H22 121.4 . . ?
C23 C22 H22 121.4 . . ?
C22 C23 C24 122.2(5) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C23 118.4(5) . . ?
C19 C24 C25 122.2(5) . . ?
C23 C24 C25 119.3(5) . . ?
N6 C26 C27 112.0(5) . . ?
N6 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
N6 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 117.7(5) . . ?
C26 C27 H27A 107.9 . . ?
C28 C27 H27A 107.9 . . ?
C26 C27 H27B 107.9 . . ?
C28 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
N4 C28 C27 119.2(5) . . ?
N4 C28 H28A 107.5 . . ?
C27 C28 H28A 107.5 . . ?
N4 C28 H28B 107.5 . . ?
C27 C28 H28B 107.5 . . ?
H28A C28 H28B 107.0 . . ?
N1 C29 C30 118.9(5) . . ?
N1 C29 H29A 107.6 . . ?
C30 C29 H29A 107.6 . . ?
N1 C29 H29B 107.6 . . ?
C30 C29 H29B 107.6 . . ?
H29A C29 H29B 107.0 . . ?
C29 C30 C31 117.6(5) . . ?
C29 C30 H30A 107.9 . . ?
C31 C30 H30A 107.9 . . ?
C29 C30 H30B 107.9 . . ?
C31 C30 H30B 107.9 . . ?
H30A C30 H30B 107.2 . . ?
N7 C31 C30 113.0(5) . . ?
N7 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
N7 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C34 C33 C38 123.5(5) . . ?
C34 C33 H33 118.3 . . ?
C38 C33 H33 118.3 . . ?
C33 C34 C32 125.8(5) . . ?
C33 C34 C35 113.5(5) . . ?
C32 C34 C35 120.6(5) . . ?
C36 C35 C34 123.1(6) . . ?
C36 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C35 C36 C37 120.8(6) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 119.1(6) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C33 119.8(6) . . ?
C37 C38 C39 117.8(5) . . ?
C33 C38 C39 122.5(5) . . ?
N8 C39 C38 122.9(5) . . ?
N8 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
N8 C40 C41 113.8(5) . . ?
N8 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
N8 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C42 C41 C40 118.1(5) . . ?
C42 C41 H41A 107.8 . . ?
C40 C41 H41A 107.8 . . ?
C42 C41 H41B 107.8 . . ?
C40 C41 H41B 107.8 . . ?
H41A C41 H41B 107.1 . . ?
N4 C42 C41 116.5(5) . . ?
N4 C42 H42A 108.2 . . ?
C41 C42 H42A 108.2 . . ?
N4 C42 H42B 108.2 . . ?
C41 C42 H42B 108.2 . . ?
H42A C42 H42B 107.3 . . ?
C29 N1 C1 109.7(5) . . ?
C29 N1 C15 106.7(5) . . ?
C1 N1 C15 108.6(5) . . ?
C29 N1 Ag1 112.8(4) . . ?
C1 N1 Ag1 111.1(4) . . ?
C15 N1 Ag1 107.7(3) . . ?
C4 N2 C3 119.4(5) . . ?
C4 N2 Ag1 131.0(4) . . ?
C3 N2 Ag1 109.0(4) . . ?
C11 N3 C12 116.0(5) . . ?
C11 N3 Ag2 132.5(4) . . ?
C12 N3 Ag2 111.2(3) . . ?
C14 N4 C28 109.0(5) . . ?
C14 N4 C42 108.8(5) . . ?
C28 N4 C42 107.1(5) . . ?
C14 N4 Ag2 112.6(4) . . ?
C28 N4 Ag2 109.0(3) . . ?
C42 N4 Ag2 110.2(3) . . ?
C18 N5 C17 114.8(5) . . ?
C18 N5 Ag1 134.7(4) . . ?
C17 N5 Ag1 109.6(4) . . ?
C25 N6 C26 114.5(5) . . ?
C25 N6 Ag2 136.8(4) . . ?
C26 N6 Ag2 108.1(3) . . ?
C32 N7 C31 113.6(5) . . ?
C32 N7 Ag1 136.6(4) . . ?
C31 N7 Ag1 109.0(3) . . ?
C39 N8 C40 116.5(5) . . ?
C39 N8 Ag2 134.2(4) . . ?
C40 N8 Ag2 108.6(3) . . ?
O12 Cl1 O13 110.0(4) . . ?
O12 Cl1 O14 110.6(3) . . ?
O13 Cl1 O14 109.2(4) . . ?
O12 Cl1 O11 108.2(3) . . ?
O13 Cl1 O11 110.0(3) . . ?
O14 Cl1 O11 108.9(3) . . ?
O23 Cl2 O22 113.7(3) . . ?
O23 Cl2 O21 107.8(3) . . ?
O22 Cl2 O21 106.4(3) . . ?
O23 Cl2 O24 108.7(3) . . ?
O22 Cl2 O24 109.7(3) . . ?
O21 Cl2 O24 110.5(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H25 O12 0.75 2.18 2.921(11) 168.2 .
O1 H25 O11 0.75 2.23 2.605(10) 111.5 .
O1 H25 Cl1 0.75 2.53 3.155(9) 141.2 .
O3 H3F O14 0.85 2.13 2.958(10) 163.9 .
O4 H4B O3 0.85 2.12 2.969(13) 178.2 .
O2 H32 O21 0.96 2.02 2.948(11) 163.5 2_767
O2 H32 Cl2 0.96 2.46 3.158(9) 129.6 2_767

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.073

#---------------------------------------------------------------
data_ag-2
_database_code_depnum_ccdc_archive 'CCDC 201194'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C42 H54 Ag2 N8), 4(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C84 H114 Ag4 Cl4 N16 O19'
_chemical_formula_weight         2225.19

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.417(2)
_cell_length_b                   11.857(3)
_cell_length_c                   19.818(6)
_cell_angle_alpha                83.556(19)
_cell_angle_beta                 89.202(19)
_cell_angle_gamma                81.774(15)
_cell_volume                     2407.3(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      1.93
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1138
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'XPRER(Siemens, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.001
_diffrn_reflns_number            10000
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8475
_reflns_number_gt                6745
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'

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

_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^)+(0.0900P)^2^+1.9900P] 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         8475
_refine_ls_number_parameters     578
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
O2W O 0.9032(7) 0.7633(5) 0.1573(3) 0.0550(16) Uani 0.5000(10) 1 d P . .
H2WA H 0.9540 0.8092 0.1405 0.066 Uiso 0.5000(10) 1 d PR . .
H2WB H 0.9345 0.7283 0.1946 0.066 Uiso 0.5000(10) 1 d PR . .
Ag1 Ag -0.05399(3) 0.28041(3) 0.350643(17) 0.04815(12) Uani 1 1 d . . .
Ag2 Ag 0.12968(4) 0.26744(3) 0.175120(18) 0.05045(13) Uani 1 1 d . . .
N1 N -0.1631(4) 0.2849(4) 0.4605(2) 0.0522(9) Uani 1 1 d . . .
N2 N -0.1873(4) 0.1531(3) 0.3253(2) 0.0526(9) Uani 1 1 d . . .
N3 N 0.2983(4) 0.1379(4) 0.2214(2) 0.0624(11) Uani 1 1 d . . .
N4 N 0.2394(4) 0.2587(4) 0.0663(2) 0.0597(10) Uani 1 1 d . . .
N5 N -0.1227(4) 0.4742(3) 0.3284(2) 0.0551(10) Uani 1 1 d . . .
N6 N -0.0403(4) 0.2020(3) 0.12704(18) 0.0503(9) Uani 1 1 d . . .
N7 N 0.1387(3) 0.2233(3) 0.4100(2) 0.0479(8) Uani 1 1 d . . .
N8 N 0.1398(4) 0.4620(3) 0.1641(2) 0.0545(10) Uani 1 1 d . . .
C1 C -0.3082(6) 0.2861(5) 0.4522(3) 0.0642(13) Uani 1 1 d . . .
H1A H -0.3467 0.2825 0.4971 0.077 Uiso 1 1 calc R . .
H1B H -0.3435 0.3594 0.4280 0.077 Uiso 1 1 calc R . .
C2 C -0.3509(5) 0.1962(4) 0.4173(3) 0.0572(12) Uani 1 1 d . . .
H2A H -0.4435 0.1989 0.4246 0.069 Uiso 1 1 calc R . .
H2B H -0.3095 0.1231 0.4393 0.069 Uiso 1 1 calc R . .
C3 C -0.3260(5) 0.1974(4) 0.3405(3) 0.0573(12) Uani 1 1 d . . .
H3A H -0.3824 0.1505 0.3216 0.069 Uiso 1 1 calc R . .
H3B H -0.3473 0.2752 0.3187 0.069 Uiso 1 1 calc R . .
C4 C -0.1665(5) 0.0539(4) 0.3077(2) 0.0529(11) Uani 1 1 d . . .
H4 H -0.2381 0.0170 0.3024 0.063 Uiso 1 1 calc R . .
C5 C -0.0384(5) -0.0085(4) 0.2950(2) 0.0548(12) Uani 1 1 d . . .
C6 C -0.0238(6) -0.1263(4) 0.2986(2) 0.0555(12) Uani 1 1 d . . .
H6 H -0.0955 -0.1642 0.3070 0.067 Uiso 1 1 calc R . .
C7 C 0.0979(6) -0.1891(4) 0.2897(2) 0.0569(12) Uani 1 1 d . . .
H7 H 0.1067 -0.2687 0.2926 0.068 Uiso 1 1 calc R . .
C8 C 0.2041(6) -0.1351(4) 0.2767(2) 0.0549(12) Uani 1 1 d . . .
H8 H 0.2854 -0.1777 0.2723 0.066 Uiso 1 1 calc R . .
C9 C 0.1902(5) -0.0149(4) 0.2700(3) 0.0563(12) Uani 1 1 d . . .
C10 C 0.0719(5) 0.0452(4) 0.2801(2) 0.0498(11) Uani 1 1 d . . .
H10 H 0.0636 0.1248 0.2770 0.060 Uiso 1 1 calc R . .
C11 C 0.3038(5) 0.0402(5) 0.2498(3) 0.0633(13) Uani 1 1 d . . .
H11 H 0.3853 -0.0017 0.2591 0.076 Uiso 1 1 calc R . .
C12 C 0.4252(6) 0.1797(6) 0.1991(3) 0.0737(15) Uani 1 1 d . . .
H12A H 0.4209 0.2586 0.2087 0.088 Uiso 1 1 calc R . .
H12B H 0.4946 0.1346 0.2265 0.088 Uiso 1 1 calc R . .
C13 C 0.4604(6) 0.1743(5) 0.1255(3) 0.0656(13) Uani 1 1 d . . .
H13A H 0.4521 0.0983 0.1140 0.079 Uiso 1 1 calc R . .
H13B H 0.5508 0.1846 0.1198 0.079 Uiso 1 1 calc R . .
C14 C 0.3786(5) 0.2631(5) 0.0749(3) 0.0627(13) Uani 1 1 d . . .
H14A H 0.3867 0.3383 0.0878 0.075 Uiso 1 1 calc R . .
H14B H 0.4188 0.2585 0.0307 0.075 Uiso 1 1 calc R . .
C15 C -0.1374(6) 0.3893(4) 0.4920(2) 0.0583(12) Uani 1 1 d . . .
H15A H -0.0513 0.3858 0.5026 0.070 Uiso 1 1 d R . .
H15B H -0.1900 0.3956 0.5335 0.070 Uiso 1 1 d R . .
C16 C -0.1740(6) 0.5105(4) 0.4499(3) 0.0634(13) Uani 1 1 d . . .
H16A H -0.2642 0.5189 0.4363 0.076 Uiso 1 1 calc R . .
H16B H -0.1656 0.5693 0.4792 0.076 Uiso 1 1 calc R . .
C17 C -0.0912(6) 0.5312(4) 0.3862(2) 0.0584(12) Uani 1 1 d . . .
H17A H -0.1005 0.6131 0.3723 0.070 Uiso 1 1 calc R . .
H17B H -0.0009 0.5058 0.3981 0.070 Uiso 1 1 calc R . .
C18 C -0.1956(5) 0.5333(4) 0.2825(3) 0.0549(11) Uani 1 1 d . . .
H18 H -0.2230 0.6100 0.2879 0.066 Uiso 1 1 calc R . .
C19 C -0.2397(5) 0.4891(4) 0.2217(2) 0.0532(11) Uani 1 1 d . . .
C20 C -0.3455(5) 0.5481(4) 0.1872(3) 0.0586(12) Uani 1 1 d . . .
H20 H -0.3845 0.6175 0.2009 0.070 Uiso 1 1 calc R . .
C21 C -0.3966(6) 0.5054(5) 0.1313(3) 0.0658(14) Uani 1 1 d . . .
H21 H -0.4712 0.5438 0.1093 0.079 Uiso 1 1 calc R . .
C22 C -0.3334(5) 0.4057(4) 0.1101(3) 0.0561(11) Uani 1 1 d . . .
H22 H -0.3650 0.3781 0.0725 0.067 Uiso 1 1 calc R . .
C23 C -0.2241(4) 0.3449(4) 0.1431(2) 0.0463(10) Uani 1 1 d . . .
C24 C -0.1778(5) 0.3878(4) 0.1985(2) 0.0515(11) Uani 1 1 d . . .
H24 H -0.1040 0.3486 0.2209 0.062 Uiso 1 1 calc R . .
C25 C -0.1563(5) 0.2413(5) 0.1170(3) 0.0580(12) Uani 1 1 d . . .
H25 H -0.2042 0.2018 0.0909 0.070 Uiso 1 1 calc R . .
C26 C 0.0114(5) 0.0966(4) 0.0943(3) 0.0582(12) Uani 1 1 d . . .
H26A H -0.0605 0.0580 0.0835 0.070 Uiso 1 1 calc R . .
H26B H 0.0670 0.0446 0.1265 0.070 Uiso 1 1 calc R . .
C27 C 0.0877(6) 0.1225(5) 0.0300(3) 0.0612(12) Uani 1 1 d . . .
H27A H 0.0954 0.0560 0.0051 0.073 Uiso 1 1 calc R . .
H27B H 0.0372 0.1854 0.0022 0.073 Uiso 1 1 calc R . .
C28 C 0.2184(6) 0.1524(4) 0.0379(3) 0.0657(14) Uani 1 1 d . . .
H28A H 0.2582 0.1548 -0.0067 0.079 Uiso 1 1 calc R . .
H28B H 0.2674 0.0890 0.0660 0.079 Uiso 1 1 calc R . .
C29 C -0.1119(5) 0.1821(5) 0.5063(3) 0.0632(13) Uani 1 1 d . . .
H29A H -0.1374 0.1159 0.4883 0.076 Uiso 1 1 calc R . .
H29B H -0.1544 0.1878 0.5499 0.076 Uiso 1 1 calc R . .
C30 C 0.0318(5) 0.1589(4) 0.5187(3) 0.0565(12) Uani 1 1 d . . .
H30A H 0.0518 0.0941 0.5571 0.068 Uiso 1 1 d R . .
H30B H 0.0623 0.2227 0.5337 0.068 Uiso 1 1 d R . .
C31 C 0.1182(5) 0.1233(4) 0.4595(2) 0.0542(11) Uani 1 1 d . . .
H31A H 0.2015 0.0850 0.4770 0.065 Uiso 1 1 calc R . .
H31B H 0.0785 0.0692 0.4363 0.065 Uiso 1 1 calc R . .
C32 C 0.2398(4) 0.2660(4) 0.4150(2) 0.0488(10) Uani 1 1 d . . .
H32 H 0.2968 0.2337 0.4499 0.059 Uiso 1 1 calc R . .
C33 C 0.2764(4) 0.3630(4) 0.3703(2) 0.0465(10) Uani 1 1 d . . .
C34 C 0.3688(5) 0.4242(4) 0.3926(3) 0.0548(11) Uani 1 1 d . . .
H34 H 0.4089 0.4017 0.4346 0.066 Uiso 1 1 calc R . .
C35 C 0.4004(5) 0.5178(5) 0.3523(3) 0.0618(13) Uani 1 1 d . . .
H35 H 0.4606 0.5599 0.3679 0.074 Uiso 1 1 calc R . .
C36 C 0.3442(5) 0.5512(4) 0.2886(3) 0.0574(12) Uani 1 1 d . . .
H36 H 0.3671 0.6148 0.2617 0.069 Uiso 1 1 calc R . .
C37 C 0.2526(5) 0.4883(4) 0.2649(2) 0.0494(10) Uani 1 1 d . . .
C38 C 0.2202(5) 0.3949(4) 0.3061(2) 0.0480(10) Uani 1 1 d . . .
H38 H 0.1600 0.3525 0.2909 0.058 Uiso 1 1 calc R . .
C39 C 0.1982(5) 0.5244(4) 0.1980(2) 0.0511(11) Uani 1 1 d . . .
H39 H 0.2062 0.5981 0.1785 0.061 Uiso 1 1 calc R . .
C40 C 0.0911(5) 0.5128(4) 0.0971(2) 0.0501(10) Uani 1 1 d . . .
H40A H 0.0784 0.5956 0.0963 0.060 Uiso 1 1 calc R . .
H40B H 0.0072 0.4895 0.0902 0.060 Uiso 1 1 calc R . .
C41 C 0.1792(5) 0.4802(4) 0.0390(2) 0.0511(11) Uani 1 1 d . . .
H41A H 0.2666 0.4906 0.0506 0.061 Uiso 1 1 calc R . .
H41B H 0.1529 0.5340 -0.0006 0.061 Uiso 1 1 calc R . .
C42 C 0.1844(5) 0.3589(4) 0.0186(2) 0.0522(11) Uani 1 1 d . . .
H42A H 0.0965 0.3486 0.0080 0.063 Uiso 1 1 calc R . .
H42B H 0.2335 0.3558 -0.0232 0.063 Uiso 1 1 calc R . .
Cl1 Cl 0.57933(13) 0.81239(9) 0.38542(7) 0.0568(3) Uani 1 1 d . . .
O11 O 0.5764(4) 0.7698(3) 0.32460(18) 0.0603(8) Uani 1 1 d . . .
O12 O 0.5598(4) 0.7227(3) 0.43372(19) 0.0590(8) Uani 1 1 d . . .
O13 O 0.7085(4) 0.8183(3) 0.39605(19) 0.0609(9) Uani 1 1 d . . .
O14 O 0.4986(4) 0.9015(3) 0.3901(2) 0.0686(10) Uani 1 1 d . . .
Cl2 Cl 0.32016(13) 0.79655(9) 0.07870(7) 0.0569(3) Uani 1 1 d . . .
O21 O 0.3433(4) 0.8729(3) 0.02413(19) 0.0587(8) Uani 1 1 d . . .
O22 O 0.3488(4) 0.6907(3) 0.05388(19) 0.0594(8) Uani 1 1 d . . .
O23 O 0.1915(4) 0.8182(3) 0.09583(19) 0.0595(9) Uani 1 1 d . . .
O24 O 0.3921(4) 0.7883(3) 0.13165(19) 0.0591(8) Uani 1 1 d . . .
O1W O 0.6650(4) 0.8909(3) 0.17524(19) 0.0667(10) Uani 1 1 d . . .
H1WD H 0.7379 0.8502 0.1707 0.080 Uiso 1 1 d R . .
H1WC H 0.6436 0.8857 0.2169 0.080 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O2W 0.073(4) 0.038(3) 0.055(4) 0.000(3) -0.006(3) -0.015(3)
Ag1 0.0513(2) 0.0450(2) 0.0498(2) -0.01075(14) -0.00780(15) -0.00744(15)
Ag2 0.0549(2) 0.0480(2) 0.0507(2) -0.00759(15) -0.00888(16) -0.01269(15)
N1 0.046(2) 0.059(2) 0.054(2) -0.0177(18) -0.0021(17) -0.0064(17)
N2 0.048(2) 0.0412(19) 0.072(3) -0.0189(18) -0.0104(19) -0.0071(16)
N3 0.056(2) 0.060(3) 0.071(3) -0.005(2) -0.019(2) -0.007(2)
N4 0.054(2) 0.074(3) 0.056(2) -0.009(2) 0.0033(19) -0.022(2)
N5 0.064(3) 0.045(2) 0.057(2) -0.0093(17) -0.001(2) -0.0072(18)
N6 0.058(2) 0.058(2) 0.0386(18) -0.0178(16) 0.0074(17) -0.0136(19)
N7 0.0386(19) 0.048(2) 0.057(2) -0.0048(17) -0.0105(16) -0.0046(16)
N8 0.069(3) 0.0349(18) 0.059(2) 0.0048(16) -0.009(2) -0.0112(18)
C1 0.065(3) 0.061(3) 0.067(3) -0.009(2) -0.001(3) -0.008(3)
C2 0.053(3) 0.047(3) 0.071(3) -0.005(2) -0.003(2) -0.008(2)
C3 0.052(3) 0.048(2) 0.071(3) -0.004(2) -0.021(2) -0.006(2)
C4 0.056(3) 0.057(3) 0.050(2) -0.016(2) -0.001(2) -0.016(2)
C5 0.078(3) 0.039(2) 0.046(2) -0.0035(18) -0.005(2) -0.004(2)
C6 0.082(3) 0.038(2) 0.045(2) -0.0049(18) -0.001(2) -0.004(2)
C7 0.079(3) 0.038(2) 0.052(3) -0.0022(19) -0.004(2) -0.003(2)
C8 0.078(3) 0.039(2) 0.047(2) -0.0054(19) 0.000(2) -0.005(2)
C9 0.067(3) 0.041(2) 0.055(3) 0.0037(19) 0.005(2) 0.006(2)
C10 0.072(3) 0.038(2) 0.039(2) -0.0015(17) 0.001(2) -0.008(2)
C11 0.059(3) 0.074(4) 0.051(3) -0.006(2) -0.011(2) 0.010(3)
C12 0.057(3) 0.077(4) 0.086(4) 0.000(3) -0.015(3) -0.010(3)
C13 0.061(3) 0.057(3) 0.078(4) -0.006(3) -0.004(3) -0.010(2)
C14 0.059(3) 0.067(3) 0.063(3) -0.002(2) 0.005(2) -0.016(3)
C15 0.070(3) 0.058(3) 0.050(3) -0.015(2) 0.004(2) -0.013(2)
C16 0.082(4) 0.050(3) 0.061(3) -0.012(2) -0.004(3) -0.015(3)
C17 0.083(4) 0.038(2) 0.056(3) -0.008(2) -0.007(2) -0.014(2)
C18 0.060(3) 0.034(2) 0.070(3) -0.008(2) -0.005(2) -0.003(2)
C19 0.056(3) 0.045(2) 0.056(3) 0.003(2) 0.002(2) -0.004(2)
C20 0.061(3) 0.044(2) 0.067(3) 0.000(2) -0.005(2) 0.002(2)
C21 0.064(3) 0.060(3) 0.067(3) 0.010(2) -0.007(3) -0.002(3)
C22 0.054(3) 0.056(3) 0.057(3) 0.004(2) -0.003(2) -0.011(2)
C23 0.037(2) 0.053(2) 0.047(2) -0.0073(19) -0.0025(18) 0.0002(18)
C24 0.048(2) 0.061(3) 0.043(2) -0.003(2) -0.0082(19) -0.004(2)
C25 0.047(3) 0.071(3) 0.064(3) -0.027(2) -0.004(2) -0.020(2)
C26 0.068(3) 0.040(2) 0.071(3) -0.016(2) -0.003(3) -0.015(2)
C27 0.072(3) 0.055(3) 0.060(3) -0.013(2) -0.003(2) -0.018(2)
C28 0.088(4) 0.049(3) 0.063(3) -0.011(2) 0.011(3) -0.016(3)
C29 0.068(3) 0.056(3) 0.067(3) 0.007(2) 0.000(3) -0.024(2)
C30 0.063(3) 0.049(3) 0.058(3) 0.003(2) -0.009(2) -0.014(2)
C31 0.067(3) 0.042(2) 0.052(3) 0.0032(19) -0.006(2) -0.010(2)
C32 0.046(2) 0.063(3) 0.036(2) -0.0016(19) -0.0148(18) -0.005(2)
C33 0.042(2) 0.055(2) 0.046(2) -0.0155(19) -0.0014(18) -0.0066(19)
C34 0.049(3) 0.060(3) 0.058(3) -0.020(2) -0.002(2) -0.008(2)
C35 0.058(3) 0.062(3) 0.074(3) -0.022(3) -0.002(3) -0.029(2)
C36 0.053(3) 0.046(2) 0.078(3) -0.014(2) 0.010(2) -0.019(2)
C37 0.054(3) 0.048(2) 0.049(2) -0.0206(19) 0.002(2) -0.005(2)
C38 0.055(3) 0.040(2) 0.052(2) -0.0144(18) 0.004(2) -0.0099(19)
C39 0.069(3) 0.033(2) 0.054(3) -0.0039(18) -0.006(2) -0.016(2)
C40 0.063(3) 0.036(2) 0.054(2) -0.0004(18) -0.002(2) -0.015(2)
C41 0.064(3) 0.041(2) 0.051(2) -0.0033(18) -0.002(2) -0.019(2)
C42 0.071(3) 0.036(2) 0.050(2) 0.0000(18) -0.005(2) -0.014(2)
Cl1 0.0636(7) 0.0371(5) 0.0713(7) -0.0028(5) -0.0036(6) -0.0152(5)
O11 0.068(2) 0.0496(18) 0.065(2) -0.0060(15) -0.0027(17) -0.0133(16)
O12 0.069(2) 0.0403(16) 0.070(2) -0.0035(15) -0.0038(17) -0.0170(15)
O13 0.070(2) 0.0382(16) 0.078(2) -0.0046(15) -0.0057(18) -0.0184(15)
O14 0.080(3) 0.053(2) 0.076(2) -0.0042(17) -0.005(2) -0.0199(19)
Cl2 0.0650(7) 0.0363(5) 0.0712(8) -0.0032(5) -0.0026(6) -0.0147(5)
O21 0.066(2) 0.0394(16) 0.072(2) -0.0029(15) -0.0047(17) -0.0147(15)
O22 0.071(2) 0.0380(16) 0.071(2) -0.0040(15) -0.0041(18) -0.0166(15)
O23 0.068(2) 0.0358(16) 0.075(2) -0.0015(15) -0.0054(18) -0.0139(15)
O24 0.067(2) 0.0368(16) 0.075(2) -0.0030(15) -0.0046(18) -0.0148(15)
O1W 0.087(3) 0.0465(18) 0.066(2) -0.0025(16) -0.0024(19) -0.0093(18)

_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
O2W H2WA 0.8499 . ?
O2W H2WB 0.8502 . ?
Ag1 N2 2.291(4) . ?
Ag1 N5 2.301(4) . ?
Ag1 N7 2.318(4) . ?
Ag1 Ag2 3.9541(12) . ?
Ag1 N1 2.444(4) . ?
Ag2 N3 2.290(4) . ?
Ag2 N6 2.292(4) . ?
Ag2 N8 2.310(4) . ?
Ag2 N4 2.433(4) . ?
N1 C29 1.475(7) . ?
N1 C15 1.506(6) . ?
N1 C1 1.521(7) . ?
N2 C4 1.253(6) . ?
N2 C3 1.504(6) . ?
N3 C11 1.225(7) . ?
N3 C12 1.519(7) . ?
N4 C14 1.472(7) . ?
N4 C28 1.481(7) . ?
N4 C42 1.484(6) . ?
N5 C18 1.272(6) . ?
N5 C17 1.458(6) . ?
N6 C25 1.241(7) . ?
N6 C26 1.501(6) . ?
N7 C32 1.242(6) . ?
N7 C31 1.489(6) . ?
N8 C39 1.274(6) . ?
N8 C40 1.460(6) . ?
C1 C2 1.457(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.540(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.464(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(6) . ?
C5 C10 1.403(7) . ?
C6 C7 1.395(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.363(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.357(7) . ?
C9 C11 1.462(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.504(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.539(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.578(7) . ?
C15 H15A 0.9181 . ?
C15 H15B 0.9856 . ?
C16 C17 1.536(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.472(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(7) . ?
C19 C24 1.401(7) . ?
C20 C21 1.410(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(6) . ?
C23 C25 1.470(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.518(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.469(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.501(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.530(7) . ?
C30 H30A 1.0194 . ?
C30 H30B 0.9401 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.463(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(6) . ?
C33 C38 1.399(6) . ?
C34 C35 1.370(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.408(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.379(7) . ?
C37 C39 1.444(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.513(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.530(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
Cl1 O14 1.264(4) . ?
Cl1 O11 1.361(4) . ?
Cl1 O13 1.378(4) . ?
Cl1 O12 1.385(4) . ?
Cl2 O24 1.285(4) . ?
Cl2 O21 1.372(4) . ?
Cl2 O23 1.374(4) . ?
Cl2 O22 1.390(4) . ?
O1W H1WD 0.8500 . ?
O1W H1WC 0.8500 . ?

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
H2WA O2W H2WB 109.5 . . ?
N2 Ag1 N5 119.50(15) . . ?
N2 Ag1 N7 122.50(14) . . ?
N5 Ag1 N7 117.59(14) . . ?
N2 Ag1 N1 87.59(15) . . ?
N5 Ag1 N1 88.59(14) . . ?
N7 Ag1 N1 87.45(14) . . ?
N3 Ag2 N6 119.21(15) . . ?
N3 Ag2 N8 121.08(15) . . ?
N6 Ag2 N8 119.26(15) . . ?
N3 Ag2 N4 87.59(17) . . ?
N6 Ag2 N4 87.44(14) . . ?
N8 Ag2 N4 88.31(15) . . ?
C29 N1 C15 108.4(4) . . ?
C29 N1 C1 108.3(4) . . ?
C15 N1 C1 110.2(4) . . ?
C29 N1 Ag1 109.8(3) . . ?
C15 N1 Ag1 109.5(3) . . ?
C1 N1 Ag1 110.6(3) . . ?
C4 N2 C3 116.1(4) . . ?
C4 N2 Ag1 133.3(3) . . ?
C3 N2 Ag1 110.3(3) . . ?
C11 N3 C12 117.7(5) . . ?
C11 N3 Ag2 132.4(4) . . ?
C12 N3 Ag2 108.8(3) . . ?
C14 N4 C28 111.0(5) . . ?
C14 N4 C42 108.5(4) . . ?
C28 N4 C42 108.8(4) . . ?
C14 N4 Ag2 109.8(3) . . ?
C28 N4 Ag2 109.5(3) . . ?
C42 N4 Ag2 109.2(3) . . ?
C18 N5 C17 117.3(4) . . ?
C18 N5 Ag1 132.5(3) . . ?
C17 N5 Ag1 109.1(3) . . ?
C25 N6 C26 117.1(4) . . ?
C25 N6 Ag2 133.9(3) . . ?
C26 N6 Ag2 108.4(3) . . ?
C32 N7 C31 117.9(4) . . ?
C32 N7 Ag1 134.3(3) . . ?
C31 N7 Ag1 106.8(3) . . ?
C39 N8 C40 116.7(4) . . ?
C39 N8 Ag2 132.6(3) . . ?
C40 N8 Ag2 109.2(3) . . ?
C2 C1 N1 117.8(5) . . ?
C2 C1 H1A 107.9 . . ?
N1 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
N1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C1 C2 C3 118.5(5) . . ?
C1 C2 H2A 107.7 . . ?
C3 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
C3 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
N2 C3 C2 111.9(4) . . ?
N2 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C5 125.1(5) . . ?
N2 C4 H4 117.5 . . ?
C5 C4 H4 117.5 . . ?
C6 C5 C10 117.7(5) . . ?
C6 C5 C4 118.8(5) . . ?
C10 C5 C4 123.5(4) . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 C11 122.8(4) . . ?
C8 C9 C11 118.1(5) . . ?
C9 C10 C5 122.3(4) . . ?
C9 C10 H10 118.9 . . ?
C5 C10 H10 118.9 . . ?
N3 C11 C9 124.1(5) . . ?
N3 C11 H11 117.9 . . ?
C9 C11 H11 117.9 . . ?
C13 C12 N3 116.1(5) . . ?
C13 C12 H12A 108.3 . . ?
N3 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
N3 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 C14 115.4(5) . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N4 C14 C13 120.5(5) . . ?
N4 C14 H14A 107.2 . . ?
C13 C14 H14A 107.2 . . ?
N4 C14 H14B 107.2 . . ?
C13 C14 H14B 107.2 . . ?
H14A C14 H14B 106.8 . . ?
N1 C15 C16 118.2(4) . . ?
N1 C15 H15A 111.7 . . ?
C16 C15 H15A 104.6 . . ?
N1 C15 H15B 109.0 . . ?
C16 C15 H15B 103.4 . . ?
H15A C15 H15B 109.5 . . ?
C17 C16 C15 114.7(4) . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N5 C17 C16 115.4(4) . . ?
N5 C17 H17A 108.4 . . ?
C16 C17 H17A 108.4 . . ?
N5 C17 H17B 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
N5 C18 C19 124.7(4) . . ?
N5 C18 H18 117.7 . . ?
C19 C18 H18 117.7 . . ?
C20 C19 C24 119.0(5) . . ?
C20 C19 C18 118.8(4) . . ?
C24 C19 C18 122.2(4) . . ?
C19 C20 C21 120.9(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 118.4(5) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 122.1(5) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 C25 121.4(4) . . ?
C22 C23 C25 120.4(4) . . ?
C23 C24 C19 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
N6 C25 C23 125.4(4) . . ?
N6 C25 H25 117.3 . . ?
C23 C25 H25 117.3 . . ?
N6 C26 C27 113.0(4) . . ?
N6 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N6 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 117.4(5) . . ?
C28 C27 H27A 108.0 . . ?
C26 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C26 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
C27 C28 N4 121.7(5) . . ?
C27 C28 H28A 106.9 . . ?
N4 C28 H28A 106.9 . . ?
C27 C28 H28B 106.9 . . ?
N4 C28 H28B 106.9 . . ?
H28A C28 H28B 106.7 . . ?
N1 C29 C30 117.8(4) . . ?
N1 C29 H29A 107.8 . . ?
C30 C29 H29A 107.8 . . ?
N1 C29 H29B 107.8 . . ?
C30 C29 H29B 107.8 . . ?
H29A C29 H29B 107.2 . . ?
C29 C30 C31 117.3(4) . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30A 105.7 . . ?
C29 C30 H30B 111.1 . . ?
C31 C30 H30B 107.0 . . ?
H30A C30 H30B 105.6 . . ?
N7 C31 C30 112.1(4) . . ?
N7 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
N7 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N7 C32 C33 125.2(4) . . ?
N7 C32 H32 117.4 . . ?
C33 C32 H32 117.4 . . ?
C34 C33 C38 119.8(5) . . ?
C34 C33 C32 119.0(4) . . ?
C38 C33 C32 121.3(4) . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C37 119.6(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 118.8(5) . . ?
C38 C37 C39 123.2(4) . . ?
C36 C37 C39 118.0(4) . . ?
C37 C38 C33 121.0(4) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
N8 C39 C37 124.3(4) . . ?
N8 C39 H39 117.9 . . ?
C37 C39 H39 117.9 . . ?
N8 C40 C41 114.3(4) . . ?
N8 C40 H40A 108.7 . . ?
C41 C40 H40A 108.7 . . ?
N8 C40 H40B 108.7 . . ?
C41 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 C42 117.7(4) . . ?
C40 C41 H41A 107.9 . . ?
C42 C41 H41A 107.9 . . ?
C40 C41 H41B 107.9 . . ?
C42 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
N4 C42 C41 119.9(4) . . ?
N4 C42 H42A 107.4 . . ?
C41 C42 H42A 107.4 . . ?
N4 C42 H42B 107.4 . . ?
C41 C42 H42B 107.4 . . ?
H42A C42 H42B 106.9 . . ?
O14 Cl1 O11 113.9(3) . . ?
O14 Cl1 O13 118.0(2) . . ?
O11 Cl1 O13 104.6(2) . . ?
O14 Cl1 O12 112.7(3) . . ?
O11 Cl1 O12 105.3(2) . . ?
O13 Cl1 O12 100.7(2) . . ?
O24 Cl2 O21 118.4(2) . . ?
O24 Cl2 O23 110.5(2) . . ?
O21 Cl2 O23 108.5(2) . . ?
O24 Cl2 O22 104.6(2) . . ?
O21 Cl2 O22 103.4(2) . . ?
O23 Cl2 O22 111.1(2) . . ?
H1WD O1W H1WC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WA O23 0.85 2.63 3.347(8) 143.0 1_655
O1W H1WD O2W 0.85 1.91 2.756(8) 177.6 .
O1W H1WC O11 0.85 2.55 3.320(5) 150.9 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.142

#=====================================================================