# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_meso-6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H20 N4 O2'
_chemical_formula_weight         228.30

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.6821(6)
_cell_length_b                   16.7879(10)
_cell_length_c                   14.9185(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0980(10)
_cell_angle_gamma                90.00
_cell_volume                     2371.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    273
_cell_measurement_reflns_used    3563
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      29.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17262
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         29.60
_reflns_number_total             6611
_reflns_number_gt                4750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0583P)²+0.4323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6611
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
N7 N 0.67642(13) 0.81246(8) 0.20509(9) 0.0198(3) Uani 1 1 d . . .
N5 N 0.61210(14) 1.11659(7) 0.28601(9) 0.0205(3) Uani 1 1 d . . .
N1 N 0.06928(13) 0.84196(7) 0.27014(9) 0.0193(3) Uani 1 1 d . . .
N3 N 0.22219(13) 1.13719(7) 0.23813(9) 0.0197(3) Uani 1 1 d . . .
C1 C 0.11302(15) 0.87700(9) 0.36148(10) 0.0184(3) Uani 1 1 d . . .
H1 H 0.2165 0.8786 0.3772 0.022 Uiso 1 1 calc R . .
C2 C 0.05722(15) 0.96196(8) 0.36712(10) 0.0171(3) Uani 1 1 d . . .
C3 C 0.11611(16) 1.10399(9) 0.36933(11) 0.0239(3) Uani 1 1 d . . .
H3A H 0.1916 1.1343 0.4074 0.029 Uiso 1 1 calc R . .
H3B H 0.0315 1.1110 0.3937 0.029 Uiso 1 1 calc R . .
C4 C 0.09002(15) 1.13564(9) 0.27223(11) 0.0227(3) Uani 1 1 d . . .
H4A H 0.0214 1.1021 0.2327 0.027 Uiso 1 1 calc R . .
H4B H 0.0514 1.1891 0.2707 0.027 Uiso 1 1 calc R . .
C6 C 0.20190(15) 1.14383(8) 0.13883(11) 0.0209(3) Uani 1 1 d . . .
H6A H 0.2941 1.1472 0.1232 0.025 Uiso 1 1 calc R . .
H6B H 0.1530 1.1934 0.1200 0.025 Uiso 1 1 calc R . .
C7 C 0.11897(15) 1.07563(9) 0.08274(11) 0.0213(3) Uani 1 1 d . . .
H7A H 0.0189 1.0824 0.0810 0.026 Uiso 1 1 calc R . .
H7B H 0.1329 1.0778 0.0203 0.026 Uiso 1 1 calc R . .
C8 C 0.07919(14) 0.94958(8) 0.15602(9) 0.0154(3) Uani 1 1 d . . .
C9 C 0.14370(15) 0.87215(8) 0.20026(10) 0.0174(3) Uani 1 1 d . . .
H9 H 0.2431 0.8815 0.2289 0.021 Uiso 1 1 calc R . .
C10 C 0.67654(15) 1.08505(8) 0.21262(10) 0.0187(3) Uani 1 1 d . . .
H10 H 0.7699 1.0634 0.2398 0.022 Uiso 1 1 calc R . .
C11 C 0.58711(14) 1.01946(8) 0.15651(9) 0.0154(3) Uani 1 1 d . . .
C12 C 0.58989(15) 0.89723(8) 0.06768(10) 0.0190(3) Uani 1 1 d . . .
H12A H 0.5993 0.9031 0.0046 0.023 Uiso 1 1 calc R . .
H12B H 0.4899 0.8973 0.0684 0.023 Uiso 1 1 calc R . .
C13 C 0.65423(16) 0.81821(9) 0.10509(10) 0.0214(3) Uani 1 1 d . . .
H13A H 0.5925 0.7753 0.0778 0.026 Uiso 1 1 calc R . .
H13B H 0.7441 0.8113 0.0871 0.026 Uiso 1 1 calc R . .
C14 C 0.54787(15) 0.82137(8) 0.24161(10) 0.0198(3) Uani 1 1 d . . .
H14A H 0.4952 0.7718 0.2341 0.024 Uiso 1 1 calc R . .
H14B H 0.4885 0.8625 0.2078 0.024 Uiso 1 1 calc R . .
C15 C 0.58564(16) 0.84343(8) 0.34254(10) 0.0204(3) Uani 1 1 d . . .
H15A H 0.5019 0.8390 0.3683 0.024 Uiso 1 1 calc R . .
H15B H 0.6551 0.8059 0.3745 0.024 Uiso 1 1 calc R . .
C16 C 0.55665(14) 0.98702(8) 0.35519(10) 0.0163(3) Uani 1 1 d . . .
C17 C 0.63002(15) 1.06860(9) 0.36961(10) 0.0192(3) Uani 1 1 d . . .
H17 H 0.7312 1.0602 0.3934 0.023 Uiso 1 1 calc R . .
C18 C 0.06218(16) 0.82460(9) 0.43065(11) 0.0237(3) Uani 1 1 d . . .
H18A H -0.0392 0.8248 0.4184 0.036 Uiso 1 1 calc R . .
H18B H 0.0981 0.8447 0.4913 0.036 Uiso 1 1 calc R . .
H18C H 0.0954 0.7712 0.4261 0.036 Uiso 1 1 calc R . .
C19 C 0.13524(19) 0.80942(9) 0.12530(11) 0.0272(4) Uani 1 1 d . . .
H19A H 0.1808 0.7614 0.1513 0.041 Uiso 1 1 calc R . .
H19B H 0.1816 0.8289 0.0788 0.041 Uiso 1 1 calc R . .
H19C H 0.0380 0.7984 0.0987 0.041 Uiso 1 1 calc R . .
C20 C 0.69364(18) 1.15269(9) 0.14781(11) 0.0263(3) Uani 1 1 d . . .
H20A H 0.6029 1.1755 0.1226 0.039 Uiso 1 1 calc R . .
H20B H 0.7345 1.1324 0.0991 0.039 Uiso 1 1 calc R . .
H20C H 0.7544 1.1928 0.1809 0.039 Uiso 1 1 calc R . .
C21 C 0.57042(16) 1.11516(9) 0.44011(11) 0.0236(3) Uani 1 1 d . . .
H21A H 0.6215 1.1642 0.4536 0.035 Uiso 1 1 calc R . .
H21B H 0.5796 1.0842 0.4952 0.035 Uiso 1 1 calc R . .
H21C H 0.4724 1.1265 0.4161 0.035 Uiso 1 1 calc R . .
N2 N 0.15430(13) 1.02000(8) 0.37319(9) 0.0192(3) Uani 1 1 d . . .
N4 N 0.16470(13) 0.99837(7) 0.12229(9) 0.0169(2) Uani 1 1 d . . .
N6 N 0.65754(13) 0.96421(7) 0.12097(9) 0.0177(3) Uani 1 1 d . . .
N8 N 0.64204(13) 0.92385(7) 0.35755(9) 0.0184(3) Uani 1 1 d . . .
O1 O -0.06835(10) 0.97519(6) 0.36613(8) 0.0241(2) Uani 1 1 d . . .
O2 O -0.04782(10) 0.96330(7) 0.15012(8) 0.0241(2) Uani 1 1 d . . .
O3 O 0.45649(10) 1.02205(6) 0.14437(7) 0.0198(2) Uani 1 1 d . . .
O4 O 0.42642(10) 0.98040(6) 0.34315(7) 0.0202(2) Uani 1 1 d . . .
H4N H 0.2498(19) 0.9881(11) 0.1308(12) 0.026(5) Uiso 1 1 d . . .
H1N H -0.0281(19) 0.8512(10) 0.2509(12) 0.024(5) Uiso 1 1 d . . .
H3N H 0.2668(17) 1.0920(11) 0.2520(11) 0.023(4) Uiso 1 1 d . . .
H2N H 0.233(2) 1.0069(11) 0.3718(13) 0.028(5) Uiso 1 1 d . . .
H6N H 0.744(2) 0.9665(11) 0.1373(12) 0.031(5) Uiso 1 1 d . . .
H8N H 0.728(2) 0.9322(12) 0.3614(13) 0.036(6) Uiso 1 1 d . . .
H5N H 0.514(2) 1.1233(12) 0.2630(13) 0.036(5) Uiso 1 1 d . . .
H7N H 0.7129(19) 0.7664(12) 0.2233(13) 0.031(5) Uiso 1 1 d . . .


_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
N7 C13 1.465(2) . ?
N7 C14 1.4671(19) . ?
N7 H7N 0.870(19) . ?
N5 C17 1.4643(19) . ?
N5 C10 1.468(2) . ?
N5 H5N 0.948(19) . ?
N1 C1 1.4630(18) . ?
N1 C9 1.4757(19) . ?
N1 H1N 0.939(17) . ?
N3 C6 1.457(2) . ?
N3 C4 1.4731(19) . ?
N3 H3N 0.876(18) . ?
C1 C18 1.515(2) . ?
C1 C2 1.534(2) . ?
C1 H1 0.9800 . ?
C2 O1 1.2330(17) . ?
C2 N2 1.3437(18) . ?
C3 N2 1.4559(19) . ?
C3 C4 1.514(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 C7 1.541(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.4550(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.2360(17) . ?
C8 N4 1.3358(18) . ?
C8 C9 1.531(2) . ?
C9 C19 1.526(2) . ?
C9 H9 0.9800 . ?
C10 C20 1.523(2) . ?
C10 C11 1.5360(19) . ?
C10 H10 0.9800 . ?
C11 O3 1.2402(16) . ?
C11 N6 1.3258(18) . ?
C12 N6 1.4515(18) . ?
C12 C13 1.521(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.519(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N8 1.4560(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O4 1.2408(17) . ?
C16 N8 1.3406(18) . ?
C16 C17 1.537(2) . ?
C17 C21 1.518(2) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N2 H2N 0.798(19) . ?
N4 H4N 0.826(18) . ?
N6 H6N 0.821(19) . ?
N8 H8N 0.83(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N7 C14 114.62(12) . . ?
C13 N7 H7N 109.9(12) . . ?
C14 N7 H7N 107.2(12) . . ?
C17 N5 C10 116.35(12) . . ?
C17 N5 H5N 107.7(12) . . ?
C10 N5 H5N 108.9(12) . . ?
C1 N1 C9 115.54(11) . . ?
C1 N1 H1N 107.2(11) . . ?
C9 N1 H1N 109.5(11) . . ?
C6 N3 C4 114.24(12) . . ?
C6 N3 H3N 105.1(11) . . ?
C4 N3 H3N 108.9(12) . . ?
N1 C1 C18 109.22(12) . . ?
N1 C1 C2 112.86(12) . . ?
C18 C1 C2 109.53(12) . . ?
N1 C1 H1 108.4 . . ?
C18 C1 H1 108.4 . . ?
C2 C1 H1 108.4 . . ?
O1 C2 N2 122.97(13) . . ?
O1 C2 C1 121.65(13) . . ?
N2 C2 C1 115.38(12) . . ?
N2 C3 C4 111.58(12) . . ?
N2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 110.72(12) . . ?
N3 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N3 C6 C7 116.05(12) . . ?
N3 C6 H6A 108.3 . . ?
C7 C6 H6A 108.3 . . ?
N3 C6 H6B 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N4 C7 C6 111.26(11) . . ?
N4 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O2 C8 N4 123.01(13) . . ?
O2 C8 C9 119.93(13) . . ?
N4 C8 C9 117.01(12) . . ?
N1 C9 C19 108.76(12) . . ?
N1 C9 C8 112.38(12) . . ?
C19 C9 C8 108.41(12) . . ?
N1 C9 H9 109.1 . . ?
C19 C9 H9 109.1 . . ?
C8 C9 H9 109.1 . . ?
N5 C10 C20 108.94(12) . . ?
N5 C10 C11 112.70(12) . . ?
C20 C10 C11 108.20(12) . . ?
N5 C10 H10 109.0 . . ?
C20 C10 H10 109.0 . . ?
C11 C10 H10 109.0 . . ?
O3 C11 N6 124.08(13) . . ?
O3 C11 C10 119.70(12) . . ?
N6 C11 C10 116.18(12) . . ?
N6 C12 C13 111.81(12) . . ?
N6 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N6 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N7 C13 C12 113.11(12) . . ?
N7 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
N7 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N7 C14 C15 110.26(12) . . ?
N7 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N7 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N8 C15 C14 112.53(12) . . ?
N8 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
N8 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O4 C16 N8 122.37(13) . . ?
O4 C16 C17 121.73(12) . . ?
N8 C16 C17 115.90(12) . . ?
N5 C17 C21 108.20(12) . . ?
N5 C17 C16 113.72(12) . . ?
C21 C17 C16 108.91(12) . . ?
N5 C17 H17 108.6 . . ?
C21 C17 H17 108.6 . . ?
C16 C17 H17 108.6 . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 N2 C3 122.10(13) . . ?
C2 N2 H2N 117.1(14) . . ?
C3 N2 H2N 120.2(14) . . ?
C8 N4 C7 122.65(12) . . ?
C8 N4 H4N 119.4(13) . . ?
C7 N4 H4N 117.3(13) . . ?
C11 N6 C12 123.37(12) . . ?
C11 N6 H6N 115.2(13) . . ?
C12 N6 H6N 120.8(13) . . ?
C16 N8 C15 121.34(12) . . ?
C16 N8 H8N 118.0(14) . . ?
C15 N8 H8N 120.2(14) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        29.60
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.052
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 1025463'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_meso-9a_AgClO4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H44 Ag Cl N4 O5'
_chemical_formula_weight         696.02
_chemical_absolute_configuration syn

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   8.8291(4)
_cell_length_b                   20.5803(10)
_cell_length_c                   17.8396(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1870(10)
_cell_angle_gamma                90.00
_cell_volume                     3232.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8007
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22949
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.14
_diffrn_reflns_theta_max         27.48
_reflns_number_total             12943
_reflns_number_gt                12350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0655P)²+0.1430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.032(16)
_refine_ls_number_reflns         12943
_refine_ls_number_parameters     769
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.007
_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 0.88239(3) 0.137251(11) 0.907131(12) 0.03222(6) Uani 1 1 d . . .
Ag2 Ag 0.13013(2) 0.272062(12) 0.420696(12) 0.03104(6) Uani 1 1 d . . .
C1 C 1.2247(5) 0.1734(2) 0.9659(3) 0.0497(10) Uani 1 1 d . . .
H1A H 1.2237 0.2214 0.9636 0.060 Uiso 1 1 calc R . .
H1B H 1.3320 0.1594 0.9742 0.060 Uiso 1 1 calc R . .
C2 C 1.1404(5) 0.1521(2) 1.0328(2) 0.0477(9) Uani 1 1 d . . .
H2A H 1.1430 0.1041 1.0357 0.057 Uiso 1 1 calc R . .
H2B H 1.1948 0.1692 1.0792 0.057 Uiso 1 1 calc R . .
C3 C 0.8995(5) 0.1377(2) 1.08894(18) 0.0422(8) Uani 1 1 d . . .
H3A H 0.8035 0.1607 1.0968 0.051 Uiso 1 1 calc R . .
H3B H 0.9629 0.1387 1.1370 0.051 Uiso 1 1 calc R . .
C4 C 0.8632(4) 0.0678(2) 1.06904(19) 0.0399(8) Uani 1 1 d . . .
H4A H 0.9594 0.0434 1.0662 0.048 Uiso 1 1 calc R . .
H4B H 0.8072 0.0481 1.1094 0.048 Uiso 1 1 calc R . .
C5 C 0.7828(5) -0.00414(19) 0.9642(2) 0.0402(8) Uani 1 1 d . . .
H5A H 0.6981 -0.0100 0.9253 0.048 Uiso 1 1 calc R . .
H5B H 0.7709 -0.0370 1.0039 0.048 Uiso 1 1 calc R . .
C6 C 0.9322(5) -0.01614(19) 0.9291(2) 0.0445(9) Uani 1 1 d . . .
H6 H 1.0180 -0.0090 0.9680 0.053 Uiso 1 1 calc R . .
C7 C 1.0973(5) 0.0347(2) 0.8370(3) 0.0495(10) Uani 1 1 d . . .
H7 H 1.1416 -0.0100 0.8379 0.059 Uiso 1 1 calc R . .
C8 C 1.2046(5) 0.0781(2) 0.8846(3) 0.0496(10) Uani 1 1 d . . .
H8A H 1.2174 0.0589 0.9355 0.060 Uiso 1 1 calc R . .
H8B H 1.3049 0.0764 0.8632 0.060 Uiso 1 1 calc R . .
C9 C 0.9334(8) -0.0870(2) 0.9032(3) 0.0753(16) Uani 1 1 d . . .
H9A H 0.8443 -0.0953 0.8685 0.113 Uiso 1 1 calc R . .
H9B H 0.9309 -0.1157 0.9469 0.113 Uiso 1 1 calc R . .
H9C H 1.0259 -0.0954 0.8776 0.113 Uiso 1 1 calc R . .
C10 C 1.0717(6) 0.0558(3) 0.7549(3) 0.0610(12) Uani 1 1 d . . .
H10A H 1.0171 0.0973 0.7521 0.091 Uiso 1 1 calc R . .
H10B H 1.0117 0.0227 0.7266 0.091 Uiso 1 1 calc R . .
H10C H 1.1700 0.0609 0.7334 0.091 Uiso 1 1 calc R . .
C11 C 1.2267(6) 0.1869(3) 0.8326(3) 0.0610(12) Uani 1 1 d . . .
H11A H 1.1926 0.1675 0.7834 0.073 Uiso 1 1 calc R . .
H11B H 1.3389 0.1837 0.8383 0.073 Uiso 1 1 calc R . .
C12 C 1.1826(6) 0.2579(2) 0.8317(2) 0.0558(11) Uani 1 1 d . . .
C13 C 1.0375(7) 0.2776(3) 0.8415(3) 0.0634(12) Uani 1 1 d . . .
H13 H 0.9611 0.2457 0.8463 0.076 Uiso 1 1 calc R . .
C14 C 0.9981(8) 0.3432(3) 0.8446(3) 0.0746(16) Uani 1 1 d . . .
H14 H 0.8975 0.3555 0.8540 0.090 Uiso 1 1 calc R . .
C15 C 1.1049(12) 0.3891(3) 0.8342(4) 0.107(3) Uani 1 1 d . . .
H15 H 1.0804 0.4339 0.8372 0.128 Uiso 1 1 calc R . .
C16 C 1.2524(11) 0.3696(4) 0.8188(4) 0.106(3) Uani 1 1 d . . .
H16 H 1.3264 0.4012 0.8085 0.128 Uiso 1 1 calc R . .
C17 C 1.2893(8) 0.3043(3) 0.8188(3) 0.0798(18) Uani 1 1 d . . .
H17 H 1.3897 0.2914 0.8097 0.096 Uiso 1 1 calc R . .
C18 C 0.9741(5) 0.2439(2) 1.0446(2) 0.0435(9) Uani 1 1 d . . .
H18A H 1.0307 0.2668 1.0067 0.052 Uiso 1 1 calc R . .
H18B H 1.0249 0.2534 1.0948 0.052 Uiso 1 1 calc R . .
C19 C 0.8148(4) 0.2697(2) 1.0415(2) 0.0433(8) Uani 1 1 d . . .
C20 C 0.7185(5) 0.2678(2) 0.9770(2) 0.0520(9) Uani 1 1 d . . .
H20 H 0.7534 0.2504 0.9320 0.062 Uiso 1 1 calc R . .
C21 C 0.5721(6) 0.2909(3) 0.9775(4) 0.0761(16) Uani 1 1 d . . .
H21 H 0.5065 0.2884 0.9329 0.091 Uiso 1 1 calc R . .
C22 C 0.5198(8) 0.3173(3) 1.0406(6) 0.094(2) Uani 1 1 d . . .
H22 H 0.4190 0.3335 1.0403 0.113 Uiso 1 1 calc R . .
C23 C 0.6123(9) 0.3200(4) 1.1023(5) 0.094(2) Uani 1 1 d . . .
H23 H 0.5763 0.3390 1.1462 0.113 Uiso 1 1 calc R . .
C24 C 0.7572(7) 0.2966(3) 1.1057(3) 0.0661(14) Uani 1 1 d . . .
H24 H 0.8190 0.2986 1.1515 0.079 Uiso 1 1 calc R . .
C25 C 0.6122(4) 0.08344(19) 1.0010(2) 0.0407(8) Uani 1 1 d . . .
H25A H 0.5612 0.0810 0.9498 0.049 Uiso 1 1 calc R . .
H25B H 0.6141 0.1297 1.0162 0.049 Uiso 1 1 calc R . .
C26 C 0.5166(5) 0.0469(2) 1.0534(2) 0.0470(9) Uani 1 1 d . . .
C27 C 0.4404(6) -0.0089(2) 1.0313(3) 0.0579(11) Uani 1 1 d . . .
H27 H 0.4475 -0.0241 0.9815 0.069 Uiso 1 1 calc R . .
C28 C 0.3531(7) -0.0440(3) 1.0791(4) 0.0793(18) Uani 1 1 d . . .
H28 H 0.3005 -0.0821 1.0621 0.095 Uiso 1 1 calc R . .
C29 C 0.3449(8) -0.0224(4) 1.1509(5) 0.096(2) Uani 1 1 d . . .
H29 H 0.2872 -0.0462 1.1844 0.116 Uiso 1 1 calc R . .
C30 C 0.4197(8) 0.0343(4) 1.1762(4) 0.093(2) Uani 1 1 d . . .
H30 H 0.4145 0.0488 1.2265 0.111 Uiso 1 1 calc R . .
C31 C 0.5014(6) 0.0687(3) 1.1261(3) 0.0663(14) Uani 1 1 d . . .
H31 H 0.5484 0.1084 1.1419 0.080 Uiso 1 1 calc R . .
C32 C -0.1771(4) 0.21550(19) 0.4763(2) 0.0408(8) Uani 1 1 d . . .
H32A H -0.1674 0.1690 0.4631 0.049 Uiso 1 1 calc R . .
H32B H -0.2834 0.2230 0.4884 0.049 Uiso 1 1 calc R . .
C33 C -0.0727(4) 0.22945(19) 0.5463(2) 0.0406(8) Uani 1 1 d . . .
H33A H -0.0773 0.2765 0.5577 0.049 Uiso 1 1 calc R . .
H33B H -0.1111 0.2057 0.5892 0.049 Uiso 1 1 calc R . .
C34 C 0.1862(5) 0.2387(2) 0.6024(2) 0.0397(8) Uani 1 1 d . . .
H34A H 0.2868 0.2173 0.6036 0.048 Uiso 1 1 calc R . .
H34B H 0.1411 0.2283 0.6501 0.048 Uiso 1 1 calc R . .
C35 C 0.2090(4) 0.31132(18) 0.5982(2) 0.0360(7) Uani 1 1 d . . .
H35A H 0.1116 0.3332 0.6062 0.043 Uiso 1 1 calc R . .
H35B H 0.2834 0.3247 0.6396 0.043 Uiso 1 1 calc R . .
C36 C 0.2300(4) 0.40188(17) 0.5121(2) 0.0358(7) Uani 1 1 d . . .
H36A H 0.2972 0.4182 0.4742 0.043 Uiso 1 1 calc R . .
H36B H 0.2527 0.4269 0.5590 0.043 Uiso 1 1 calc R . .
C37 C 0.0632(4) 0.41342(17) 0.4836(2) 0.0371(7) Uani 1 1 d . . .
H37 H -0.0041 0.3929 0.5196 0.045 Uiso 1 1 calc R . .
C38 C -0.1239(4) 0.37671(19) 0.3784(2) 0.0419(8) Uani 1 1 d . . .
H38 H -0.1753 0.4185 0.3897 0.050 Uiso 1 1 calc R . .
C39 C -0.2078(4) 0.3217(2) 0.4174(3) 0.0424(8) Uani 1 1 d . . .
H39A H -0.2071 0.3322 0.4716 0.051 Uiso 1 1 calc R . .
H39B H -0.3151 0.3218 0.3969 0.051 Uiso 1 1 calc R . .
C40 C 0.0316(5) 0.4868(2) 0.4806(3) 0.0535(11) Uani 1 1 d . . .
H40A H 0.0985 0.5075 0.4462 0.080 Uiso 1 1 calc R . .
H40B H 0.0508 0.5053 0.5310 0.080 Uiso 1 1 calc R . .
H40C H -0.0746 0.4943 0.4628 0.080 Uiso 1 1 calc R . .
C41 C -0.1267(6) 0.3704(2) 0.2939(3) 0.0574(12) Uani 1 1 d . . .
H41A H -0.0893 0.4107 0.2725 0.086 Uiso 1 1 calc R . .
H41B H -0.2310 0.3623 0.2734 0.086 Uiso 1 1 calc R . .
H41C H -0.0616 0.3341 0.2809 0.086 Uiso 1 1 calc R . .
C42 C -0.2209(4) 0.2226(2) 0.3419(2) 0.0434(9) Uani 1 1 d . . .
H42A H -0.2240 0.2535 0.2992 0.052 Uiso 1 1 calc R . .
H42B H -0.3270 0.2116 0.3514 0.052 Uiso 1 1 calc R . .
C43 C -0.1405(5) 0.1618(2) 0.3203(2) 0.0450(9) Uani 1 1 d . . .
C44 C 0.0059(6) 0.1652(3) 0.2990(3) 0.0668(15) Uani 1 1 d . . .
H44 H 0.0549 0.2063 0.2988 0.080 Uiso 1 1 calc R . .
C45 C 0.0830(8) 0.1117(4) 0.2782(4) 0.093(3) Uani 1 1 d . . .
H45 H 0.1847 0.1163 0.2648 0.111 Uiso 1 1 calc R . .
C46 C 0.0190(12) 0.0528(4) 0.2761(4) 0.105(3) Uani 1 1 d . . .
H46 H 0.0757 0.0160 0.2624 0.126 Uiso 1 1 calc R . .
C47 C -0.1321(15) 0.0453(3) 0.2941(4) 0.121(4) Uani 1 1 d . . .
H47 H -0.1799 0.0040 0.2923 0.145 Uiso 1 1 calc R . .
C48 C -0.2123(10) 0.1028(3) 0.3154(4) 0.090(2) Uani 1 1 d . . .
H48 H -0.3159 0.0997 0.3262 0.108 Uiso 1 1 calc R . .
C49 C 0.1022(4) 0.1395(2) 0.5411(2) 0.0424(7) Uani 1 1 d . . .
H49A H 0.0254 0.1207 0.5041 0.051 Uiso 1 1 calc R . .
H49B H 0.0801 0.1236 0.5915 0.051 Uiso 1 1 calc R . .
C50 C 0.2568(5) 0.11595(17) 0.5237(2) 0.0370(8) Uani 1 1 d . . .
C51 C 0.3105(5) 0.1285(2) 0.4538(2) 0.0495(9) Uani 1 1 d . . .
H51 H 0.2483 0.1527 0.4181 0.059 Uiso 1 1 calc R . .
C52 C 0.4490(7) 0.1075(2) 0.4345(3) 0.0664(14) Uani 1 1 d . . .
H52 H 0.4822 0.1167 0.3861 0.080 Uiso 1 1 calc R . .
C53 C 0.5395(6) 0.0731(2) 0.4859(3) 0.0637(13) Uani 1 1 d . . .
H53 H 0.6368 0.0588 0.4733 0.076 Uiso 1 1 calc R . .
C54 C 0.4910(6) 0.0590(2) 0.5551(3) 0.0616(13) Uani 1 1 d . . .
H54 H 0.5539 0.0347 0.5903 0.074 Uiso 1 1 calc R . .
C55 C 0.3499(6) 0.0803(2) 0.5737(2) 0.0556(11) Uani 1 1 d . . .
H55 H 0.3165 0.0702 0.6217 0.067 Uiso 1 1 calc R . .
C56 C 0.4230(4) 0.31570(18) 0.5163(2) 0.0367(7) Uani 1 1 d . . .
H56A H 0.4468 0.3295 0.4653 0.044 Uiso 1 1 calc R . .
H56B H 0.4310 0.2677 0.5181 0.044 Uiso 1 1 calc R . .
C57 C 0.5435(4) 0.34327(18) 0.5719(2) 0.0364(7) Uani 1 1 d . . .
C58 C 0.6038(4) 0.4048(2) 0.5635(2) 0.0434(8) Uani 1 1 d . . .
H58 H 0.5656 0.4314 0.5229 0.052 Uiso 1 1 calc R . .
C59 C 0.7187(5) 0.4283(2) 0.6131(3) 0.0517(10) Uani 1 1 d . . .
H59 H 0.7580 0.4708 0.6070 0.062 Uiso 1 1 calc R . .
C60 C 0.7762(5) 0.3890(3) 0.6722(3) 0.0567(11) Uani 1 1 d . . .
H60 H 0.8544 0.4047 0.7069 0.068 Uiso 1 1 calc R . .
C61 C 0.7196(5) 0.3277(3) 0.6800(3) 0.0550(11) Uani 1 1 d . . .
H61 H 0.7610 0.3005 0.7193 0.066 Uiso 1 1 calc R . .
C62 C 0.6028(5) 0.3052(2) 0.6313(2) 0.0452(9) Uani 1 1 d . . .
H62 H 0.5623 0.2631 0.6385 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.64730(11) 0.13395(5) 0.75488(5) 0.04428(19) Uani 1 1 d U . .
Cl2 Cl 0.36356(11) 0.28334(6) 0.27036(6) 0.0505(2) Uani 1 1 d U . .
N1 N 1.1632(4) 0.14799(18) 0.89290(19) 0.0433(7) Uani 1 1 d . . .
N2 N 0.9806(3) 0.17357(15) 1.03074(16) 0.0367(6) Uani 1 1 d . . .
N3 N 0.7721(3) 0.06124(14) 0.99720(16) 0.0341(6) Uani 1 1 d . . .
N4 N 0.9457(4) 0.03063(16) 0.86673(18) 0.0391(7) Uani 1 1 d D . .
N5 N -0.1471(3) 0.25494(15) 0.40999(18) 0.0365(6) Uani 1 1 d . . .
N6 N 0.0883(3) 0.21103(14) 0.53956(16) 0.0339(6) Uani 1 1 d . . .
N7 N 0.2629(3) 0.33352(13) 0.52652(16) 0.0317(6) Uani 1 1 d . . .
N8 N 0.0366(3) 0.38149(15) 0.40986(18) 0.0371(6) Uani 1 1 d D . .
O1 O 0.6936(4) 0.17612(16) 0.81833(18) 0.0626(8) Uani 1 1 d U . .
O2 O 0.6397(5) 0.06312(17) 0.7633(2) 0.0642(8) Uani 1 1 d U . .
O3 O 0.4952(3) 0.16039(16) 0.71903(15) 0.0481(6) Uani 1 1 d U . .
O4 O 0.7417(4) 0.1491(2) 0.6883(2) 0.0672(9) Uani 1 1 d U . .
O5 O 0.3207(4) 0.25171(18) 0.33888(17) 0.0550(7) Uani 1 1 d U . .
O6 O 0.2267(4) 0.2844(2) 0.2125(2) 0.0738(10) Uani 1 1 d U . .
O7 O 0.4601(4) 0.23357(19) 0.22845(18) 0.0613(8) Uani 1 1 d U . .
O8 O 0.4401(4) 0.3465(2) 0.2706(2) 0.0728(9) Uani 1 1 d U . .
O1W O 0.2664(5) 0.4534(2) 0.3180(3) 0.0765(11) Uani 1 1 d . . .
O2W O 0.5394(10) 0.4639(3) 0.1862(5) 0.173(4) Uani 1 1 d . . .
H1N4 H 0.857(3) 0.022(2) 0.8310(18) 0.033(10) Uiso 1 1 d D . .
H1N8 H 0.068(5) 0.4068(19) 0.3659(16) 0.042(11) Uiso 1 1 d D . .


_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 O1 2.354(3) . ?
Ag1 N4 2.389(3) . ?
Ag1 N2 2.428(3) . ?
Ag1 N3 2.491(3) . ?
Ag1 N1 2.520(3) . ?
Ag2 O5 2.344(3) . ?
Ag2 N8 2.402(3) . ?
Ag2 N5 2.467(3) . ?
Ag2 N7 2.493(3) . ?
Ag2 N6 2.515(3) . ?
C1 N1 1.469(6) . ?
C1 C2 1.517(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.476(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.498(5) . ?
C3 C4 1.511(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.469(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.474(5) . ?
C5 C6 1.521(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.482(5) . ?
C6 C9 1.530(6) . ?
C6 H6 1.0000 . ?
C7 N4 1.477(5) . ?
C7 C8 1.515(7) . ?
C7 C10 1.529(7) . ?
C7 H7 1.0000 . ?
C8 N1 1.495(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.483(5) . ?
C11 C12 1.512(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.367(8) . ?
C12 C17 1.373(7) . ?
C13 C14 1.395(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.358(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(11) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 N2 1.471(5) . ?
C18 C19 1.500(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.380(6) . ?
C19 C24 1.401(6) . ?
C20 C21 1.378(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.360(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.324(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N3 1.490(5) . ?
C25 C26 1.505(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.374(7) . ?
C26 C31 1.388(7) . ?
C27 C28 1.392(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.363(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 N5 1.474(5) . ?
C32 C33 1.524(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N6 1.484(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N6 1.478(5) . ?
C34 C35 1.511(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N7 1.470(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N7 1.456(4) . ?
C36 C37 1.541(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N8 1.474(5) . ?
C37 C40 1.535(5) . ?
C37 H37 1.0000 . ?
C38 N8 1.489(5) . ?
C38 C41 1.512(6) . ?
C38 C39 1.545(6) . ?
C38 H38 1.0000 . ?
C39 N5 1.485(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N5 1.493(5) . ?
C42 C43 1.502(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.370(7) . ?
C43 C44 1.376(7) . ?
C44 C45 1.359(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.338(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.403(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.444(11) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 N6 1.478(5) . ?
C49 C50 1.502(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C55 1.379(6) . ?
C50 C51 1.389(6) . ?
C51 C52 1.365(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.369(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 N7 1.485(4) . ?
C56 C57 1.511(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.386(6) . ?
C57 C62 1.389(5) . ?
C58 C59 1.383(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.366(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
Cl1 O1 1.461(3) . ?
Cl1 O2 1.467(4) . ?
Cl1 O4 1.532(3) . ?
Cl1 O3 1.544(3) . ?
Cl2 O5 1.459(3) . ?
Cl2 O8 1.465(4) . ?
Cl2 O6 1.531(3) . ?
Cl2 O7 1.558(4) . ?
N4 H1N4 0.988(10) . ?
N8 H1N8 0.997(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
O1 Ag1 N4 106.20(11) . . ?
O1 Ag1 N2 134.03(11) . . ?
N4 Ag1 N2 118.74(11) . . ?
O1 Ag1 N3 110.89(13) . . ?
N4 Ag1 N3 74.27(10) . . ?
N2 Ag1 N3 74.81(10) . . ?
O1 Ag1 N1 123.76(13) . . ?
N4 Ag1 N1 78.25(12) . . ?
N2 Ag1 N1 77.04(11) . . ?
N3 Ag1 N1 123.62(10) . . ?
O5 Ag2 N8 112.06(11) . . ?
O5 Ag2 N5 132.81(11) . . ?
N8 Ag2 N5 78.13(10) . . ?
O5 Ag2 N7 104.06(11) . . ?
N8 Ag2 N7 74.04(10) . . ?
N5 Ag2 N7 122.70(10) . . ?
O5 Ag2 N6 126.29(10) . . ?
N8 Ag2 N6 117.74(10) . . ?
N5 Ag2 N6 77.76(10) . . ?
N7 Ag2 N6 72.83(9) . . ?
N1 C1 C2 115.1(3) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N2 C2 C1 114.6(3) . . ?
N2 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N2 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 C4 114.2(3) . . ?
N2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N3 C4 C3 112.6(3) . . ?
N3 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 113.3(3) . . ?
N3 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 C5 108.9(3) . . ?
N4 C6 C9 112.9(4) . . ?
C5 C6 C9 107.7(4) . . ?
N4 C6 H6 109.1 . . ?
C5 C6 H6 109.1 . . ?
C9 C6 H6 109.1 . . ?
N4 C7 C8 112.3(3) . . ?
N4 C7 C10 106.6(4) . . ?
C8 C7 C10 114.3(4) . . ?
N4 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C10 C7 H7 107.8 . . ?
N1 C8 C7 118.3(3) . . ?
N1 C8 H8A 107.7 . . ?
C7 C8 H8A 107.7 . . ?
N1 C8 H8B 107.7 . . ?
C7 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 114.7(4) . . ?
N1 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C17 118.4(6) . . ?
C13 C12 C11 122.0(5) . . ?
C17 C12 C11 119.6(5) . . ?
C12 C13 C14 122.1(6) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 119.3(7) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C12 C17 C16 120.7(7) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N2 C18 C19 112.9(3) . . ?
N2 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C24 117.1(5) . . ?
C20 C19 C18 122.7(4) . . ?
C24 C19 C18 120.3(4) . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 121.2(6) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 118.6(6) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 122.8(6) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C19 119.9(6) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
N3 C25 C26 116.8(3) . . ?
N3 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
N3 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 C31 117.3(4) . . ?
C27 C26 C25 121.6(4) . . ?
C31 C26 C25 121.0(4) . . ?
C26 C27 C28 122.6(5) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C29 C28 C27 118.4(6) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 121.3(6) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 118.3(7) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C26 121.9(6) . . ?
C30 C31 H31 119.0 . . ?
C26 C31 H31 119.0 . . ?
N5 C32 C33 114.9(3) . . ?
N5 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
N5 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
N6 C33 C32 114.3(3) . . ?
N6 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
N6 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N6 C34 C35 114.6(3) . . ?
N6 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
N6 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
N7 C35 C34 113.7(3) . . ?
N7 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
N7 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
N7 C36 C37 112.4(3) . . ?
N7 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
N7 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
N8 C37 C40 113.0(3) . . ?
N8 C37 C36 108.2(3) . . ?
C40 C37 C36 109.3(3) . . ?
N8 C37 H37 108.8 . . ?
C40 C37 H37 108.8 . . ?
C36 C37 H37 108.8 . . ?
N8 C38 C41 109.1(3) . . ?
N8 C38 C39 110.7(3) . . ?
C41 C38 C39 114.3(3) . . ?
N8 C38 H38 107.5 . . ?
C41 C38 H38 107.5 . . ?
C39 C38 H38 107.5 . . ?
N5 C39 C38 116.8(3) . . ?
N5 C39 H39A 108.1 . . ?
C38 C39 H39A 108.1 . . ?
N5 C39 H39B 108.1 . . ?
C38 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 C43 113.2(3) . . ?
N5 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
N5 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
C48 C43 C44 117.9(5) . . ?
C48 C43 C42 121.9(5) . . ?
C44 C43 C42 120.0(4) . . ?
C45 C44 C43 122.3(6) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.9 . . ?
C46 C45 C44 121.5(7) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 120.0(6) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 117.6(7) . . ?
C46 C47 H47 121.2 . . ?
C48 C47 H47 121.2 . . ?
C43 C48 C47 120.6(7) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
N6 C49 C50 113.1(3) . . ?
N6 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
N6 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C55 C50 C51 116.9(4) . . ?
C55 C50 C49 123.0(4) . . ?
C51 C50 C49 120.0(3) . . ?
C52 C51 C50 122.6(4) . . ?
C52 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C51 C52 C53 119.0(5) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C54 C53 C52 120.5(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.8(4) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C50 C55 C54 121.2(5) . . ?
C50 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
N7 C56 C57 117.3(3) . . ?
N7 C56 H56A 108.0 . . ?
C57 C56 H56A 108.0 . . ?
N7 C56 H56B 108.0 . . ?
C57 C56 H56B 108.0 . . ?
H56A C56 H56B 107.2 . . ?
C58 C57 C62 118.1(4) . . ?
C58 C57 C56 122.0(3) . . ?
C62 C57 C56 119.8(4) . . ?
C59 C58 C57 121.2(4) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C60 119.4(4) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C61 C60 C59 119.7(4) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 120.5(4) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C57 120.9(4) . . ?
C61 C62 H62 119.5 . . ?
C57 C62 H62 119.5 . . ?
O1 Cl1 O2 121.6(2) . . ?
O1 Cl1 O4 110.0(2) . . ?
O2 Cl1 O4 108.3(2) . . ?
O1 Cl1 O3 107.30(18) . . ?
O2 Cl1 O3 110.3(2) . . ?
O4 Cl1 O3 96.50(18) . . ?
O5 Cl2 O8 122.8(2) . . ?
O5 Cl2 O6 109.3(2) . . ?
O8 Cl2 O6 109.3(2) . . ?
O5 Cl2 O7 107.04(19) . . ?
O8 Cl2 O7 108.4(2) . . ?
O6 Cl2 O7 96.8(2) . . ?
C1 N1 C11 108.4(4) . . ?
C1 N1 C8 110.7(3) . . ?
C11 N1 C8 109.8(4) . . ?
C1 N1 Ag1 104.2(2) . . ?
C11 N1 Ag1 123.2(3) . . ?
C8 N1 Ag1 100.1(2) . . ?
C18 N2 C2 109.9(3) . . ?
C18 N2 C3 110.0(3) . . ?
C2 N2 C3 109.9(3) . . ?
C18 N2 Ag1 116.1(2) . . ?
C2 N2 Ag1 102.0(2) . . ?
C3 N2 Ag1 108.7(2) . . ?
C4 N3 C5 112.6(3) . . ?
C4 N3 C25 113.1(3) . . ?
C5 N3 C25 112.7(3) . . ?
C4 N3 Ag1 106.9(2) . . ?
C5 N3 Ag1 106.0(2) . . ?
C25 N3 Ag1 104.7(2) . . ?
C7 N4 C6 115.6(3) . . ?
C7 N4 Ag1 107.1(2) . . ?
C6 N4 Ag1 109.7(2) . . ?
C7 N4 H1N4 118(2) . . ?
C6 N4 H1N4 105(2) . . ?
Ag1 N4 H1N4 100(2) . . ?
C32 N5 C39 110.6(3) . . ?
C32 N5 C42 108.3(3) . . ?
C39 N5 C42 110.3(3) . . ?
C32 N5 Ag2 104.6(2) . . ?
C39 N5 Ag2 102.9(2) . . ?
C42 N5 Ag2 119.9(2) . . ?
C49 N6 C34 109.0(3) . . ?
C49 N6 C33 109.4(3) . . ?
C34 N6 C33 110.5(3) . . ?
C49 N6 Ag2 119.8(2) . . ?
C34 N6 Ag2 109.5(2) . . ?
C33 N6 Ag2 98.1(2) . . ?
C36 N7 C35 112.4(3) . . ?
C36 N7 C56 113.4(3) . . ?
C35 N7 C56 113.7(3) . . ?
C36 N7 Ag2 106.3(2) . . ?
C35 N7 Ag2 109.7(2) . . ?
C56 N7 Ag2 100.44(19) . . ?
C37 N8 C38 116.8(3) . . ?
C37 N8 Ag2 108.3(2) . . ?
C38 N8 Ag2 106.3(2) . . ?
C37 N8 H1N8 116(3) . . ?
C38 N8 H1N8 93(2) . . ?
Ag2 N8 H1N8 116(3) . . ?
Cl1 O1 Ag1 117.64(18) . . ?
Cl2 O5 Ag2 133.13(19) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.091
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 1025464'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_meso-9c_AgPF6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H42 Ag F10 N4 O P'
_chemical_formula_weight         827.54

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(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                   10.6718(6)
_cell_length_b                   15.1390(9)
_cell_length_c                   23.2571(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.497(2)
_cell_angle_gamma                90.00
_cell_volume                     3362.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7493
_exptl_absorpt_correction_T_max  0.7964
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23254
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7688
_reflns_number_gt                7104
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0470P)²+3.3108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7688
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
N4 N 0.68428(17) 0.64751(11) 0.57133(8) 0.0177(3) Uani 1 1 d . . .
Ag1 Ag 0.823112(15) 0.773318(9) 0.622286(6) 0.01696(6) Uani 1 1 d . . .
H1S H 0.691(6) 0.801(4) 0.473(3) 0.111(18) Uiso 1 1 d . . .
F1 F 0.67687(17) 1.08813(12) 0.55098(9) 0.0528(5) Uani 1 1 d . . .
F2 F 0.5548(2) 1.14208(12) 0.71826(9) 0.0645(6) Uani 1 1 d . . .
F3 F 1.11397(17) 0.92109(9) 0.53040(8) 0.0410(4) Uani 1 1 d . . .
F4 F 1.05508(16) 0.64941(10) 0.42608(7) 0.0369(3) Uani 1 1 d . . .
O1S O 0.7344(2) 0.83004(13) 0.51076(9) 0.0404(4) Uani 1 1 d . . .
N1 N 0.61665(18) 0.77957(11) 0.65467(8) 0.0185(3) Uani 1 1 d . . .
N2 N 0.93552(18) 0.77669(10) 0.73753(8) 0.0181(3) Uani 1 1 d . . .
N3 N 0.99690(17) 0.64596(11) 0.65374(7) 0.0170(3) Uani 1 1 d . . .
C1 C 0.6892(2) 0.78665(14) 0.72577(10) 0.0214(4) Uani 1 1 d . . .
H1A H 0.6282 0.7608 0.7433 0.026 Uiso 1 1 calc R . .
H1B H 0.7018 0.8500 0.7376 0.026 Uiso 1 1 calc R . .
C2 C 0.8311(2) 0.74159(14) 0.75753(10) 0.0212(4) Uani 1 1 d . . .
H2A H 0.8689 0.7480 0.8047 0.025 Uiso 1 1 calc R . .
H2B H 0.8182 0.6777 0.7474 0.025 Uiso 1 1 calc R . .
C3 C 1.0573(2) 0.71656(13) 0.75943(9) 0.0202(4) Uani 1 1 d . . .
H3A H 1.0880 0.7024 0.8053 0.024 Uiso 1 1 calc R . .
H3B H 1.1354 0.7476 0.7561 0.024 Uiso 1 1 calc R . .
C4 C 1.0282(2) 0.63073(13) 0.72161(9) 0.0190(4) Uani 1 1 d . . .
H4A H 1.1108 0.5915 0.7418 0.023 Uiso 1 1 calc R . .
H4B H 0.9478 0.6004 0.7234 0.023 Uiso 1 1 calc R . .
C5 C 0.9133(2) 0.57292(12) 0.61219(9) 0.0184(4) Uani 1 1 d . . .
H5A H 0.9613 0.5166 0.6308 0.022 Uiso 1 1 calc R . .
H5B H 0.9117 0.5795 0.5695 0.022 Uiso 1 1 calc R . .
C6 C 0.7621(2) 0.56660(12) 0.60265(9) 0.0178(4) Uani 1 1 d . . .
H6 H 0.7636 0.5612 0.6458 0.021 Uiso 1 1 calc R . .
C7 C 0.5447(2) 0.65698(13) 0.57019(10) 0.0203(4) Uani 1 1 d . . .
H7 H 0.5005 0.5971 0.5623 0.024 Uiso 1 1 calc R . .
C8 C 0.5579(2) 0.68982(14) 0.63507(10) 0.0208(4) Uani 1 1 d . . .
H8A H 0.4638 0.6885 0.6336 0.025 Uiso 1 1 calc R . .
H8B H 0.6176 0.6477 0.6687 0.025 Uiso 1 1 calc R . .
C9 C 0.6958(2) 0.48301(13) 0.56416(10) 0.0223(4) Uani 1 1 d . . .
H9A H 0.5997 0.4773 0.5588 0.033 Uiso 1 1 calc R . .
H9B H 0.7505 0.4313 0.5872 0.033 Uiso 1 1 calc R . .
H9C H 0.6947 0.4869 0.5219 0.033 Uiso 1 1 calc R . .
C10 C 0.4547(2) 0.71527(14) 0.51314(10) 0.0239(4) Uani 1 1 d . . .
H10A H 0.5010 0.7724 0.5171 0.036 Uiso 1 1 calc R . .
H10B H 0.3631 0.7244 0.5124 0.036 Uiso 1 1 calc R . .
H10C H 0.4422 0.6864 0.4732 0.036 Uiso 1 1 calc R . .
C11 C 0.5012(2) 0.84507(14) 0.63164(10) 0.0224(4) Uani 1 1 d . . .
H11A H 0.4496 0.8394 0.6578 0.027 Uiso 1 1 calc R . .
H11B H 0.4351 0.8308 0.5867 0.027 Uiso 1 1 calc R . .
C12 C 0.5483(2) 0.93955(14) 0.63449(10) 0.0222(4) Uani 1 1 d . . .
C13 C 0.5958(2) 0.97049(15) 0.59129(11) 0.0267(4) Uani 1 1 d . . .
H13 H 0.6056 0.9316 0.5615 0.032 Uiso 1 1 calc R . .
C14 C 0.6284(2) 1.05870(17) 0.59276(13) 0.0355(6) Uani 1 1 d . . .
C15 C 0.6140(3) 1.11904(17) 0.63386(14) 0.0426(7) Uani 1 1 d . . .
H15 H 0.6340 1.1800 0.6328 0.051 Uiso 1 1 calc R . .
C16 C 0.5692(3) 1.08604(17) 0.67628(13) 0.0409(7) Uani 1 1 d . . .
C17 C 0.5370(2) 0.99817(16) 0.67835(11) 0.0307(5) Uani 1 1 d . . .
H17 H 0.5077 0.9779 0.7091 0.037 Uiso 1 1 calc R . .
C18 C 0.9842(2) 0.86520(14) 0.76641(10) 0.0221(4) Uani 1 1 d . . .
H18A H 1.0485 0.8580 0.8126 0.027 Uiso 1 1 calc R . .
H18B H 0.9025 0.8999 0.7630 0.027 Uiso 1 1 calc R . .
C19 C 1.0581(2) 0.91595(13) 0.73500(9) 0.0201(4) Uani 1 1 d . . .
C20 C 0.9811(2) 0.95547(13) 0.67505(10) 0.0242(4) Uani 1 1 d . . .
H20 H 0.8825 0.9474 0.6534 0.029 Uiso 1 1 calc R . .
C21 C 1.0469(3) 1.00644(14) 0.64666(11) 0.0292(5) Uani 1 1 d . . .
H21 H 0.9937 1.0320 0.6055 0.035 Uiso 1 1 calc R . .
C22 C 1.1900(3) 1.01982(15) 0.67846(11) 0.0293(5) Uani 1 1 d . . .
H22 H 1.2348 1.0558 0.6596 0.035 Uiso 1 1 calc R . .
C23 C 1.2682(2) 0.98082(15) 0.73772(11) 0.0270(4) Uani 1 1 d . . .
H23 H 1.3666 0.9898 0.7594 0.032 Uiso 1 1 calc R . .
C24 C 1.2025(2) 0.92848(14) 0.76554(10) 0.0222(4) Uani 1 1 d . . .
H24 H 1.2570 0.9010 0.8058 0.027 Uiso 1 1 calc R . .
C25 C 1.1310(2) 0.65362(13) 0.64910(10) 0.0209(4) Uani 1 1 d . . .
H25A H 1.1699 0.5938 0.6508 0.025 Uiso 1 1 calc R . .
H25B H 1.1989 0.6872 0.6866 0.025 Uiso 1 1 calc R . .
C26 C 1.1145(2) 0.69896(14) 0.58841(10) 0.0201(4) Uani 1 1 d . . .
C27 C 1.1194(2) 0.79125(14) 0.58709(11) 0.0235(4) Uani 1 1 d . . .
H27 H 1.1325 0.8252 0.6237 0.028 Uiso 1 1 calc R . .
C28 C 1.1050(2) 0.83175(14) 0.53150(11) 0.0269(4) Uani 1 1 d . . .
C29 C 1.0823(2) 0.78641(16) 0.47635(11) 0.0277(5) Uani 1 1 d . . .
H29 H 1.0710 0.8161 0.4384 0.033 Uiso 1 1 calc R . .
C30 C 1.0769(2) 0.69577(16) 0.47932(11) 0.0266(4) Uani 1 1 d . . .
C31 C 1.0951(2) 0.65068(14) 0.53416(10) 0.0237(4) Uani 1 1 d . . .
H31 H 1.0944 0.5879 0.5348 0.028 Uiso 1 1 calc R . .
C32S C 0.7671(3) 0.90200(18) 0.48139(12) 0.0350(5) Uani 1 1 d . . .
H32A H 0.8326 0.9415 0.5146 0.053 Uiso 1 1 calc R . .
H32B H 0.6812 0.9344 0.4544 0.053 Uiso 1 1 calc R . .
H32C H 0.8103 0.8802 0.4547 0.053 Uiso 1 1 calc R . .
P2 P 0.65747(7) 0.88106(5) 0.88020(3) 0.03130(14) Uani 1 1 d . . .
F5 F 0.74654(19) 0.79781(12) 0.87926(9) 0.0528(4) Uani 1 1 d . . .
F6 F 0.5655(2) 0.96117(17) 0.88250(10) 0.0915(9) Uani 1 1 d . . .
F7 F 0.6010(3) 0.8244(2) 0.92269(11) 0.0909(8) Uani 1 1 d . . .
F8 F 0.7157(3) 0.93372(14) 0.83898(10) 0.0803(7) Uani 1 1 d . . .
F9 F 0.78425(19) 0.91749(15) 0.94443(8) 0.0611(5) Uani 1 1 d . . .
F10 F 0.53081(17) 0.84638(13) 0.81642(8) 0.0527(5) Uani 1 1 d . . .
H4N H 0.674(3) 0.6468(18) 0.5352(13) 0.024(7) Uiso 1 1 d . . .


_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
N4 C6 1.477(2) . ?
N4 C7 1.485(3) . ?
N4 Ag1 2.3791(17) . ?
N4 H4N 0.80(3) . ?
Ag1 N2 2.3994(17) . ?
Ag1 O1S 2.4841(18) . ?
Ag1 N3 2.5460(16) . ?
Ag1 N1 2.6290(17) . ?
F1 C14 1.363(3) . ?
F2 C16 1.353(3) . ?
F3 C28 1.357(3) . ?
F4 C30 1.350(3) . ?
O1S C32S 1.410(3) . ?
O1S H1S 0.90(5) . ?
N1 C8 1.480(3) . ?
N1 C11 1.483(3) . ?
N1 C1 1.484(3) . ?
N2 C3 1.479(3) . ?
N2 C2 1.484(3) . ?
N2 C18 1.485(2) . ?
N3 C5 1.477(2) . ?
N3 C4 1.478(2) . ?
N3 C25 1.487(2) . ?
C1 C2 1.518(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.530(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C9 1.529(3) . ?
C6 H6 1.0000 . ?
C7 C10 1.525(3) . ?
C7 C8 1.534(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.508(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.393(3) . ?
C12 C17 1.397(3) . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C15 C16 1.368(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.503(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.393(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.507(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.391(3) . ?
C26 C27 1.399(3) . ?
C27 C28 1.376(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C31 H31 0.9500 . ?
C32S H32A 0.9800 . ?
C32S H32B 0.9800 . ?
C32S H32C 0.9800 . ?
P2 F8 1.572(2) . ?
P2 F6 1.5759(19) . ?
P2 F5 1.5846(18) . ?
P2 F10 1.5855(17) . ?
P2 F9 1.6009(18) . ?
P2 F7 1.614(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N4 C7 115.34(15) . . ?
C6 N4 Ag1 109.27(11) . . ?
C7 N4 Ag1 109.18(12) . . ?
C6 N4 H4N 106.9(19) . . ?
C7 N4 H4N 108.7(19) . . ?
Ag1 N4 H4N 107.2(19) . . ?
N4 Ag1 N2 117.60(6) . . ?
N4 Ag1 O1S 83.92(6) . . ?
N2 Ag1 O1S 157.94(6) . . ?
N4 Ag1 N3 75.45(5) . . ?
N2 Ag1 N3 76.00(5) . . ?
O1S Ag1 N3 116.81(6) . . ?
N4 Ag1 N1 75.89(5) . . ?
N2 Ag1 N1 75.19(6) . . ?
O1S Ag1 N1 108.01(6) . . ?
N3 Ag1 N1 122.76(5) . . ?
C32S O1S Ag1 135.37(16) . . ?
C32S O1S H1S 93(3) . . ?
Ag1 O1S H1S 129(3) . . ?
C8 N1 C11 109.45(16) . . ?
C8 N1 C1 110.38(15) . . ?
C11 N1 C1 106.89(15) . . ?
C8 N1 Ag1 99.93(11) . . ?
C11 N1 Ag1 126.02(12) . . ?
C1 N1 Ag1 103.56(11) . . ?
C3 N2 C2 109.82(16) . . ?
C3 N2 C18 108.87(16) . . ?
C2 N2 C18 109.96(15) . . ?
C3 N2 Ag1 107.23(11) . . ?
C2 N2 Ag1 105.74(12) . . ?
C18 N2 Ag1 115.09(12) . . ?
C5 N3 C4 111.38(15) . . ?
C5 N3 C25 109.31(15) . . ?
C4 N3 C25 108.86(15) . . ?
C5 N3 Ag1 103.24(11) . . ?
C4 N3 Ag1 102.33(11) . . ?
C25 N3 Ag1 121.43(12) . . ?
N1 C1 C2 114.89(16) . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N2 C2 C1 114.32(17) . . ?
N2 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 C4 113.91(16) . . ?
N2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N3 C4 C3 112.01(16) . . ?
N3 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 C6 115.55(15) . . ?
N3 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
N3 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
N4 C6 C9 112.71(15) . . ?
N4 C6 C5 110.15(15) . . ?
C9 C6 C5 108.62(16) . . ?
N4 C6 H6 108.4 . . ?
C9 C6 H6 108.4 . . ?
C5 C6 H6 108.4 . . ?
N4 C7 C10 107.97(16) . . ?
N4 C7 C8 111.23(16) . . ?
C10 C7 C8 114.48(17) . . ?
N4 C7 H7 107.6 . . ?
C10 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
N1 C8 C7 116.16(16) . . ?
N1 C8 H8A 108.2 . . ?
C7 C8 H8A 108.2 . . ?
N1 C8 H8B 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 114.29(16) . . ?
N1 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N1 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C17 119.4(2) . . ?
C13 C12 C11 120.58(19) . . ?
C17 C12 C11 119.9(2) . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
F1 C14 C13 118.1(2) . . ?
F1 C14 C15 118.2(2) . . ?
C13 C14 C15 123.7(3) . . ?
C16 C15 C14 116.1(2) . . ?
C16 C15 H15 121.9 . . ?
C14 C15 H15 121.9 . . ?
F2 C16 C15 118.7(3) . . ?
F2 C16 C17 118.0(3) . . ?
C15 C16 C17 123.3(2) . . ?
C16 C17 C12 118.9(2) . . ?
C16 C17 H17 120.6 . . ?
C12 C17 H17 120.6 . . ?
N2 C18 C19 113.27(16) . . ?
N2 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C24 C19 C20 118.36(19) . . ?
C24 C19 C18 121.54(18) . . ?
C20 C19 C18 120.03(19) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.79(19) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
N3 C25 C26 112.88(16) . . ?
N3 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N3 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C31 C26 C27 119.77(19) . . ?
C31 C26 C25 121.18(19) . . ?
C27 C26 C25 119.05(18) . . ?
C28 C27 C26 118.4(2) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
F3 C28 C27 118.9(2) . . ?
F3 C28 C29 117.6(2) . . ?
C27 C28 C29 123.5(2) . . ?
C30 C29 C28 116.4(2) . . ?
C30 C29 H29 121.8 . . ?
C28 C29 H29 121.8 . . ?
F4 C30 C29 117.8(2) . . ?
F4 C30 C31 119.0(2) . . ?
C29 C30 C31 123.2(2) . . ?
C30 C31 C26 118.7(2) . . ?
C30 C31 H31 120.6 . . ?
C26 C31 H31 120.6 . . ?
O1S C32S H32A 109.5 . . ?
O1S C32S H32B 109.5 . . ?
H32A C32S H32B 109.5 . . ?
O1S C32S H32C 109.5 . . ?
H32A C32S H32C 109.5 . . ?
H32B C32S H32C 109.5 . . ?
F8 P2 F6 92.98(16) . . ?
F8 P2 F5 89.55(13) . . ?
F6 P2 F5 177.44(15) . . ?
F8 P2 F10 90.09(12) . . ?
F6 P2 F10 90.16(10) . . ?
F5 P2 F10 89.43(9) . . ?
F8 P2 F9 89.70(13) . . ?
F6 P2 F9 89.02(11) . . ?
F5 P2 F9 91.40(10) . . ?
F10 P2 F9 179.14(11) . . ?
F8 P2 F7 178.17(16) . . ?
F6 P2 F7 88.84(17) . . ?
F5 P2 F7 88.63(14) . . ?
F10 P2 F7 90.10(13) . . ?
F9 P2 F7 90.14(13) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.556
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.084
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 1025465'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_meso-9d_AgClO4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H37 Ag Cl4 F6 N4 O4'
_chemical_formula_weight         905.33
_chemical_absolute_configuration syn

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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   19.0094(10)
_cell_length_b                   9.2229(5)
_cell_length_c                   22.7450(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.5130(10)
_cell_angle_gamma                90.00
_cell_volume                     3656.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7500
_exptl_absorpt_correction_T_max  0.7879
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26681
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         28.31
_reflns_number_total             9097
_reflns_number_gt                7869
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0519P)²+0.8428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9097
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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
H1N4 H 0.1634(16) 0.725(3) 0.3999(14) 0.023(7) Uiso 1 1 d . . .
Ag1 Ag 0.206128(8) 0.757822(16) 0.301283(7) 0.01686(6) Uani 1 1 d . . .
Cl2 Cl 0.18955(3) 1.10312(6) 0.35713(2) 0.01947(11) Uani 1 1 d . . .
F5 F 0.64993(7) 0.69194(16) 0.52870(7) 0.0304(3) Uani 1 1 d . . .
N1 N 0.10670(10) 0.57850(19) 0.23752(8) 0.0179(3) Uani 1 1 d . . .
F6 F 0.51240(8) 0.91478(18) 0.63543(7) 0.0369(4) Uani 1 1 d . . .
N3 N 0.32913(10) 0.6935(2) 0.39149(8) 0.0183(3) Uani 1 1 d . . .
N4 N 0.16822(10) 0.6573(2) 0.38030(9) 0.0175(3) Uani 1 1 d . . .
F3 F 0.32936(10) 1.17159(18) 0.24722(9) 0.0460(4) Uani 1 1 d . . .
N2 N 0.27529(10) 0.6107(2) 0.25374(8) 0.0195(4) Uani 1 1 d . . .
F1 F 0.12782(9) 1.08907(18) 0.14788(9) 0.0446(4) Uani 1 1 d . . .
C25 C 0.38106(12) 0.8210(2) 0.40711(11) 0.0210(4) Uani 1 1 d . . .
H25A H 0.3515 0.9075 0.4096 0.025 Uiso 1 1 calc R . .
H25B H 0.3972 0.8366 0.3713 0.025 Uiso 1 1 calc R . .
O3 O 0.14340(9) 1.1927(2) 0.37973(8) 0.0285(4) Uani 1 1 d . . .
O1 O 0.14091(10) 0.9986(2) 0.31170(9) 0.0353(4) Uani 1 1 d . . .
C4 C 0.36015(12) 0.5685(2) 0.36961(10) 0.0207(4) Uani 1 1 d . . .
H4A H 0.3318 0.4802 0.3720 0.025 Uiso 1 1 calc R . .
H4B H 0.4146 0.5549 0.3987 0.025 Uiso 1 1 calc R . .
C7 C 0.09372(12) 0.5837(2) 0.34591(10) 0.0194(4) Uani 1 1 d . . .
H7 H 0.0860 0.5141 0.3765 0.023 Uiso 1 1 calc R . .
O2 O 0.24553(10) 1.0268(2) 0.41044(8) 0.0333(4) Uani 1 1 d . . .
C2 C 0.23208(12) 0.4729(2) 0.24390(11) 0.0219(4) Uani 1 1 d . . .
H2A H 0.2417 0.4304 0.2864 0.026 Uiso 1 1 calc R . .
H2B H 0.2525 0.4044 0.2211 0.026 Uiso 1 1 calc R . .
C6 C 0.23208(11) 0.5682(2) 0.42427(10) 0.0183(4) Uani 1 1 d . . .
H6 H 0.2371 0.4801 0.4006 0.022 Uiso 1 1 calc R . .
C11 C 0.03243(12) 0.6274(2) 0.18759(10) 0.0209(4) Uani 1 1 d . . .
H11A H 0.0013 0.6738 0.2084 0.025 Uiso 1 1 calc R . .
H11B H 0.0037 0.5424 0.1632 0.025 Uiso 1 1 calc R . .
C18 C 0.27611(14) 0.6591(3) 0.19200(11) 0.0261(5) Uani 1 1 d . . .
H18A H 0.2224 0.6717 0.1608 0.031 Uiso 1 1 calc R . .
H18B H 0.2993 0.5814 0.1755 0.031 Uiso 1 1 calc R . .
C8 C 0.09458(12) 0.4956(2) 0.28880(10) 0.0200(4) Uani 1 1 d . . .
H8A H 0.1355 0.4217 0.3055 0.024 Uiso 1 1 calc R . .
H8B H 0.0451 0.4434 0.2691 0.024 Uiso 1 1 calc R . .
C26 C 0.45226(12) 0.8112(2) 0.46865(11) 0.0203(4) Uani 1 1 d . . .
C12 C 0.04471(13) 0.7332(2) 0.14235(11) 0.0224(5) Uani 1 1 d . . .
C31 C 0.45030(13) 0.8648(2) 0.52537(11) 0.0240(5) Uani 1 1 d . . .
H31 H 0.4044 0.9054 0.5254 0.029 Uiso 1 1 calc R . .
C9 C 0.22066(13) 0.5189(3) 0.48418(11) 0.0245(5) Uani 1 1 d . . .
H9A H 0.2157 0.6041 0.5080 0.037 Uiso 1 1 calc R . .
H9B H 0.2650 0.4612 0.5115 0.037 Uiso 1 1 calc R . .
H9C H 0.1740 0.4600 0.4714 0.037 Uiso 1 1 calc R . .
O4 O 0.22738(11) 1.1915(2) 0.32666(10) 0.0385(4) Uani 1 1 d . . .
C13 C 0.07923(13) 0.8669(3) 0.16521(11) 0.0239(5) Uani 1 1 d . . .
H13 H 0.0921 0.8935 0.2086 0.029 Uiso 1 1 calc R . .
C1 C 0.14584(12) 0.4863(2) 0.20641(10) 0.0213(4) Uani 1 1 d . . .
H1A H 0.1360 0.5268 0.1635 0.026 Uiso 1 1 calc R . .
H1B H 0.1230 0.3881 0.2000 0.026 Uiso 1 1 calc R . .
C14 C 0.09451(14) 0.9602(3) 0.12444(13) 0.0319(5) Uani 1 1 d . . .
C5 C 0.30655(12) 0.6560(2) 0.44466(10) 0.0196(4) Uani 1 1 d . . .
H5A H 0.3004 0.7467 0.4654 0.023 Uiso 1 1 calc R . .
H5B H 0.3485 0.5996 0.4770 0.023 Uiso 1 1 calc R . .
C20 C 0.30376(14) 0.9256(3) 0.22124(12) 0.0276(5) Uani 1 1 d . . .
H20 H 0.2663 0.9261 0.2391 0.033 Uiso 1 1 calc R . .
C19 C 0.31920(13) 0.7986(3) 0.19497(11) 0.0250(5) Uani 1 1 d . . .
C29 C 0.58387(13) 0.8016(3) 0.58472(11) 0.0248(5) Uani 1 1 d . . .
H29 H 0.6282 0.7987 0.6237 0.030 Uiso 1 1 calc R . .
C3 C 0.35436(12) 0.5866(3) 0.30119(11) 0.0225(4) Uani 1 1 d . . .
H3A H 0.3866 0.6697 0.2998 0.027 Uiso 1 1 calc R . .
H3B H 0.3752 0.4986 0.2890 0.027 Uiso 1 1 calc R . .
C30 C 0.51508(13) 0.8585(3) 0.58096(11) 0.0252(5) Uani 1 1 d . . .
F4 F 0.46235(14) 0.9353(3) 0.14161(14) 0.0835(8) Uani 1 1 d . . .
C28 C 0.58377(13) 0.7494(2) 0.52805(12) 0.0233(5) Uani 1 1 d . . .
C21 C 0.34350(15) 1.0496(3) 0.22083(12) 0.0319(5) Uani 1 1 d . . .
C15 C 0.07733(16) 0.9276(3) 0.06130(13) 0.0402(7) Uani 1 1 d . . .
H15 H 0.0891 0.9922 0.0340 0.048 Uiso 1 1 calc R . .
C10 C 0.03091(13) 0.6982(3) 0.32902(11) 0.0238(5) Uani 1 1 d . . .
H10A H 0.0287 0.7363 0.3685 0.036 Uiso 1 1 calc R . .
H10B H -0.0186 0.6546 0.3023 0.036 Uiso 1 1 calc R . .
H10C H 0.0423 0.7775 0.3054 0.036 Uiso 1 1 calc R . .
C27 C 0.52080(13) 0.7525(2) 0.47029(12) 0.0214(4) Uani 1 1 d . . .
H27 H 0.5240 0.7155 0.4325 0.026 Uiso 1 1 calc R . .
C24 C 0.37355(16) 0.8028(3) 0.16833(14) 0.0371(6) Uani 1 1 d . . .
H24 H 0.3853 0.7179 0.1503 0.044 Uiso 1 1 calc R . .
F2 F 0.02335(14) 0.7607(2) -0.02249(8) 0.0632(6) Uani 1 1 d . . .
C22 C 0.39720(17) 1.0576(3) 0.19488(14) 0.0409(6) Uani 1 1 d . . .
H22 H 0.4240 1.1447 0.1951 0.049 Uiso 1 1 calc R . .
C17 C 0.02506(15) 0.6977(3) 0.07808(11) 0.0314(5) Uani 1 1 d . . .
H17 H 0.0006 0.6084 0.0609 0.038 Uiso 1 1 calc R . .
C16 C 0.04244(17) 0.7976(4) 0.03995(12) 0.0420(7) Uani 1 1 d . . .
C23 C 0.40988(18) 0.9313(4) 0.16847(16) 0.0462(7) Uani 1 1 d . . .
Cl1S Cl 0.18019(5) 0.28923(9) 0.07466(4) 0.0486(2) Uani 1 1 d . . .
Cl2S Cl 0.32137(4) 0.40601(9) 0.07641(4) 0.04770(19) Uani 1 1 d . . .
Cl3S Cl 0.18085(6) 0.57084(9) 0.02033(4) 0.0569(2) Uani 1 1 d . . .
C1S C 0.22151(16) 0.3966(3) 0.03307(13) 0.0347(6) Uani 1 1 d . . .
H1S H 0.2108 0.3508 -0.0095 0.042 Uiso 1 1 calc R . .


_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 N4 2.3754(18) . ?
Ag1 N2 2.4237(17) . ?
Ag1 N3 2.4901(17) . ?
Ag1 N1 2.4947(18) . ?
Ag1 O1 2.5995(18) . ?
Cl2 O4 1.4352(18) . ?
Cl2 O2 1.4385(17) . ?
Cl2 O3 1.4409(17) . ?
Cl2 O1 1.4457(17) . ?
F5 C28 1.359(3) . ?
N1 C1 1.483(3) . ?
N1 C11 1.486(3) . ?
N1 C8 1.487(3) . ?
F6 C30 1.363(3) . ?
N3 C4 1.469(3) . ?
N3 C5 1.477(3) . ?
N3 C25 1.484(3) . ?
N4 C6 1.477(3) . ?
N4 C7 1.481(3) . ?
N4 H1N4 0.79(3) . ?
F3 C21 1.351(3) . ?
N2 C3 1.476(3) . ?
N2 C18 1.480(3) . ?
N2 C2 1.481(3) . ?
F1 C14 1.352(3) . ?
C25 C26 1.512(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C4 C3 1.525(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 C10 1.524(3) . ?
C7 C8 1.538(3) . ?
C7 H7 1.0000 . ?
C2 C1 1.521(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C6 C9 1.532(3) . ?
C6 C5 1.533(3) . ?
C6 H6 1.0000 . ?
C11 C12 1.503(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C18 C19 1.512(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C26 C31 1.396(3) . ?
C26 C27 1.398(3) . ?
C12 C17 1.396(3) . ?
C12 C13 1.396(3) . ?
C31 C30 1.370(3) . ?
C31 H31 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C14 C15 1.373(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C20 C21 1.373(4) . ?
C20 C19 1.399(3) . ?
C20 H20 0.9500 . ?
C19 C24 1.391(3) . ?
C29 C28 1.375(3) . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
F4 C23 1.362(3) . ?
C28 C27 1.380(3) . ?
C21 C22 1.370(4) . ?
C15 C16 1.363(5) . ?
C15 H15 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C27 H27 0.9500 . ?
C24 C23 1.371(4) . ?
C24 H24 0.9500 . ?
F2 C16 1.361(3) . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C17 C16 1.392(4) . ?
C17 H17 0.9500 . ?
Cl1S C1S 1.757(3) . ?
Cl2S C1S 1.758(3) . ?
Cl3S C1S 1.756(3) . ?
C1S H1S 1.0000 . ?

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
N4 Ag1 N2 120.09(6) . . ?
N4 Ag1 N3 75.66(6) . . ?
N2 Ag1 N3 74.70(6) . . ?
N4 Ag1 N1 78.05(6) . . ?
N2 Ag1 N1 77.85(6) . . ?
N3 Ag1 N1 124.45(6) . . ?
N4 Ag1 O1 87.98(6) . . ?
N2 Ag1 O1 151.92(6) . . ?
N3 Ag1 O1 116.97(6) . . ?
N1 Ag1 O1 109.94(6) . . ?
O4 Cl2 O2 109.91(11) . . ?
O4 Cl2 O3 109.89(12) . . ?
O2 Cl2 O3 109.32(10) . . ?
O4 Cl2 O1 109.54(12) . . ?
O2 Cl2 O1 108.85(12) . . ?
O3 Cl2 O1 109.31(10) . . ?
C1 N1 C11 108.30(16) . . ?
C1 N1 C8 110.10(17) . . ?
C11 N1 C8 110.99(16) . . ?
C1 N1 Ag1 104.46(12) . . ?
C11 N1 Ag1 120.78(13) . . ?
C8 N1 Ag1 101.73(12) . . ?
C4 N3 C5 112.36(17) . . ?
C4 N3 C25 112.60(16) . . ?
C5 N3 C25 111.86(17) . . ?
C4 N3 Ag1 106.23(12) . . ?
C5 N3 Ag1 104.26(12) . . ?
C25 N3 Ag1 108.96(12) . . ?
C6 N4 C7 117.20(17) . . ?
C6 N4 Ag1 108.30(12) . . ?
C7 N4 Ag1 107.09(12) . . ?
C6 N4 H1N4 108(2) . . ?
C7 N4 H1N4 111(2) . . ?
Ag1 N4 H1N4 105(2) . . ?
C3 N2 C18 110.25(17) . . ?
C3 N2 C2 108.85(17) . . ?
C18 N2 C2 109.31(17) . . ?
C3 N2 Ag1 109.48(13) . . ?
C18 N2 Ag1 117.87(14) . . ?
C2 N2 Ag1 100.42(12) . . ?
N3 C25 C26 116.02(18) . . ?
N3 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
N3 C25 H25B 108.3 . . ?
C26 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
Cl2 O1 Ag1 116.27(10) . . ?
N3 C4 C3 112.61(18) . . ?
N3 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N4 C7 C10 107.67(18) . . ?
N4 C7 C8 110.98(17) . . ?
C10 C7 C8 115.12(18) . . ?
N4 C7 H7 107.6 . . ?
C10 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
N2 C2 C1 115.10(18) . . ?
N2 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
N2 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N4 C6 C9 113.42(17) . . ?
N4 C6 C5 108.73(17) . . ?
C9 C6 C5 109.21(17) . . ?
N4 C6 H6 108.5 . . ?
C9 C6 H6 108.5 . . ?
C5 C6 H6 108.5 . . ?
N1 C11 C12 111.15(17) . . ?
N1 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N2 C18 C19 115.14(19) . . ?
N2 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
N2 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
N1 C8 C7 116.61(17) . . ?
N1 C8 H8A 108.1 . . ?
C7 C8 H8A 108.1 . . ?
N1 C8 H8B 108.1 . . ?
C7 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C31 C26 C27 118.7(2) . . ?
C31 C26 C25 119.36(19) . . ?
C27 C26 C25 121.9(2) . . ?
C17 C12 C13 119.1(2) . . ?
C17 C12 C11 121.0(2) . . ?
C13 C12 C11 119.8(2) . . ?
C30 C31 C26 119.5(2) . . ?
C30 C31 H31 120.2 . . ?
C26 C31 H31 120.2 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
N1 C1 C2 114.37(17) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
F1 C14 C15 118.9(2) . . ?
F1 C14 C13 118.3(2) . . ?
C15 C14 C13 122.8(3) . . ?
N3 C5 C6 114.27(17) . . ?
N3 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N3 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C24 C19 C20 118.8(2) . . ?
C24 C19 C18 119.2(2) . . ?
C20 C19 C18 122.0(2) . . ?
C28 C29 C30 115.4(2) . . ?
C28 C29 H29 122.3 . . ?
C30 C29 H29 122.3 . . ?
N2 C3 C4 113.60(17) . . ?
N2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
F6 C30 C31 118.5(2) . . ?
F6 C30 C29 117.8(2) . . ?
C31 C30 C29 123.6(2) . . ?
F5 C28 C29 118.1(2) . . ?
F5 C28 C27 117.8(2) . . ?
C29 C28 C27 124.1(2) . . ?
F3 C21 C22 117.5(2) . . ?
F3 C21 C20 118.9(2) . . ?
C22 C21 C20 123.7(2) . . ?
C16 C15 C14 116.4(2) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C28 C27 C26 118.6(2) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C23 C24 C19 118.9(3) . . ?
C23 C24 H24 120.5 . . ?
C19 C24 H24 120.5 . . ?
C21 C22 C23 115.7(3) . . ?
C21 C22 H22 122.2 . . ?
C23 C22 H22 122.2 . . ?
C16 C17 C12 117.8(3) . . ?
C16 C17 H17 121.1 . . ?
C12 C17 H17 121.1 . . ?
F2 C16 C15 118.7(3) . . ?
F2 C16 C17 117.0(3) . . ?
C15 C16 C17 124.2(3) . . ?
F4 C23 C24 118.7(3) . . ?
F4 C23 C22 117.4(3) . . ?
C24 C23 C22 123.9(3) . . ?
Cl3S C1S Cl1S 110.05(15) . . ?
Cl3S C1S Cl2S 110.68(15) . . ?
Cl1S C1S Cl2S 109.92(15) . . ?
Cl3S C1S H1S 108.7 . . ?
Cl1S C1S H1S 108.7 . . ?
Cl2S C1S H1S 108.7 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.134

#END
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 1025466'
