# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Jianzhuang Jiang'
_publ_contact_author_email       JZJIANG@SDU.EDU.CN

_publ_section_title              
;
Rational design of cyanide-bridged heterometallic
M(I)-Mn(II) (M = Ag, Au) one-dimensional chain complexes: synthesis,
crystal structures and magnetic properties
;
loop_
_publ_author_name
'Jianzhuang Jiang'
'Zhong-Hai Ni'
'Laijin Tian'
'Hailong Wang'
;
Daopeng Zheng
;

# Attachment '1-6.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 719737'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H25 Cl2 Mn N5 O'
_chemical_formula_weight         417.24

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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.433(14)
_cell_length_b                   8.661(13)
_cell_length_c                   13.62(2)
_cell_angle_alpha                74.33(2)
_cell_angle_beta                 77.10(2)
_cell_angle_gamma                80.55(2)
_cell_volume                     928(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             434
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_T_max  0.8630
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3184
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         23.05
_reflns_number_total             2442
_reflns_number_gt                1919
_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)+(0.1760P)²+1.2414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2442
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.2370
_refine_ls_wR_factor_gt          0.2052
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Mn1 Mn 0.36254(11) 0.16298(11) 0.72442(6) 0.0373(4) Uani 1 1 d . . .
Cl1 Cl 0.5571(2) 0.3638(2) 0.74533(13) 0.0486(6) Uani 1 1 d . . .
Cl2 Cl 0.1787(2) -0.0323(2) 0.69132(14) 0.0549(6) Uani 1 1 d . . .
O1 O 0.2698(7) 0.6165(7) 0.8452(5) 0.0717(16) Uani 1 1 d . . .
H1A H 0.3578 0.5694 0.8197 0.086 Uiso 1 1 d R . .
H1B H 0.2271 0.6843 0.8010 0.086 Uiso 1 1 d R . .
N1 N 0.2545(6) 0.1066(6) 0.8865(4) 0.0326(12) Uani 1 1 d . . .
N2 N 0.5169(6) -0.0561(6) 0.8026(4) 0.0373(13) Uani 1 1 d . . .
N3 N 0.1332(7) 0.3384(6) 0.7530(4) 0.0438(14) Uani 1 1 d . . .
N4 N 0.5671(6) 0.0788(6) 0.6060(3) 0.0329(12) Uani 1 1 d . . .
H4 H 0.5284 0.0037 0.5848 0.039 Uiso 1 1 calc R . .
N5 N 0.3366(6) 0.3482(6) 0.5752(3) 0.0345(12) Uani 1 1 d . . .
H5 H 0.3828 0.4359 0.5753 0.041 Uiso 1 1 calc R . .
C1 C 0.3244(7) -0.0238(7) 0.9480(4) 0.0322(14) Uani 1 1 d . . .
C2 C 0.2633(8) -0.0605(8) 1.0513(5) 0.0375(16) Uani 1 1 d . . .
H2 H 0.3083 -0.1499 1.0959 0.045 Uiso 1 1 calc R . .
C3 C 0.1306(9) 0.0407(9) 1.0881(5) 0.0489(19) Uani 1 1 d . . .
H3A H 0.0880 0.0173 1.1589 0.059 Uiso 1 1 calc R . .
C4 C 0.0584(8) 0.1751(9) 1.0245(5) 0.0432(17) Uani 1 1 d . . .
H4A H -0.0304 0.2412 1.0506 0.052 Uiso 1 1 calc R . .
C5 C 0.1253(7) 0.2036(8) 0.9223(5) 0.0343(15) Uani 1 1 d . . .
C6 C 0.0581(8) 0.3385(8) 0.8424(5) 0.0403(16) Uani 1 1 d . . .
C7 C -0.0859(9) 0.4594(9) 0.8690(6) 0.056(2) Uani 1 1 d . . .
H7A H -0.0524 0.5661 0.8459 0.084 Uiso 1 1 calc R . .
H7B H -0.1241 0.4349 0.9428 0.084 Uiso 1 1 calc R . .
H7C H -0.1725 0.4539 0.8352 0.084 Uiso 1 1 calc R . .
C8 C 0.4670(7) -0.1220(7) 0.8971(5) 0.0331(14) Uani 1 1 d . . .
C9 C 0.5338(9) -0.2827(8) 0.9565(6) 0.0502(18) Uani 1 1 d . . .
H9A H 0.5773 -0.3516 0.9100 0.075 Uiso 1 1 calc R . .
H9B H 0.4477 -0.3310 1.0092 0.075 Uiso 1 1 calc R . .
H9C H 0.6192 -0.2683 0.9885 0.075 Uiso 1 1 calc R . .
C10 C 0.6522(8) -0.1319(9) 0.7389(5) 0.0459(17) Uani 1 1 d . . .
H10A H 0.6162 -0.2159 0.7170 0.055 Uiso 1 1 calc R . .
H10B H 0.7393 -0.1795 0.7775 0.055 Uiso 1 1 calc R . .
C11 C 0.7114(8) 0.0009(10) 0.6456(6) 0.0536(19) Uani 1 1 d . . .
H11A H 0.7630 0.0764 0.6660 0.064 Uiso 1 1 calc R . .
H11B H 0.7895 -0.0441 0.5937 0.064 Uiso 1 1 calc R . .
C12 C 0.5989(11) 0.2120(10) 0.5156(5) 0.064(2) Uani 1 1 d . . .
H12A H 0.6672 0.1741 0.4575 0.077 Uiso 1 1 calc R . .
H12B H 0.6527 0.2914 0.5306 0.077 Uiso 1 1 calc R . .
C13 C 0.4321(12) 0.2825(10) 0.4922(5) 0.066(2) Uani 1 1 d . . .
H13A H 0.4434 0.3666 0.4283 0.079 Uiso 1 1 calc R . .
H13B H 0.3769 0.1991 0.4827 0.079 Uiso 1 1 calc R . .
C14 C 0.1659(9) 0.3988(10) 0.5722(6) 0.059(2) Uani 1 1 d . . .
H14A H 0.1122 0.3082 0.5719 0.071 Uiso 1 1 calc R . .
H14B H 0.1549 0.4821 0.5094 0.071 Uiso 1 1 calc R . .
C15 C 0.0884(10) 0.4618(9) 0.6643(6) 0.060(2) Uani 1 1 d . . .
H15A H 0.1287 0.5627 0.6598 0.072 Uiso 1 1 calc R . .
H15B H -0.0296 0.4801 0.6701 0.072 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
Mn1 N1 2.147(6) . ?
Mn1 N5 2.253(5) . ?
Mn1 N4 2.256(5) . ?
Mn1 N2 2.268(6) . ?
Mn1 N3 2.285(6) . ?
Mn1 Cl2 2.656(3) . ?
Mn1 Cl1 2.686(3) . ?
O1 H1A 0.8365 . ?
O1 H1B 0.8211 . ?
N1 C5 1.347(8) . ?
N1 C1 1.347(8) . ?
N2 C8 1.266(8) . ?
N2 C10 1.451(9) . ?
N3 C6 1.242(9) . ?
N3 C15 1.455(8) . ?
N4 C11 1.433(9) . ?
N4 C12 1.452(8) . ?
N4 H4 0.9100 . ?
N5 C13 1.429(10) . ?
N5 C14 1.440(9) . ?
N5 H5 0.9100 . ?
C1 C2 1.354(9) . ?
C1 C8 1.504(9) . ?
C2 C3 1.391(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.351(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.497(9) . ?
C6 C7 1.514(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.499(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.518(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.505(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.478(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N5 141.1(2) . . ?
N1 Mn1 N4 142.64(19) . . ?
N5 Mn1 N4 76.2(2) . . ?
N1 Mn1 N2 73.0(2) . . ?
N5 Mn1 N2 145.7(2) . . ?
N4 Mn1 N2 69.7(2) . . ?
N1 Mn1 N3 70.6(2) . . ?
N5 Mn1 N3 70.7(2) . . ?
N4 Mn1 N3 146.60(19) . . ?
N2 Mn1 N3 143.6(2) . . ?
N1 Mn1 Cl2 90.01(16) . . ?
N5 Mn1 Cl2 93.32(17) . . ?
N4 Mn1 Cl2 88.07(17) . . ?
N2 Mn1 Cl2 89.25(18) . . ?
N3 Mn1 Cl2 89.06(19) . . ?
N1 Mn1 Cl1 93.55(15) . . ?
N5 Mn1 Cl1 84.01(16) . . ?
N4 Mn1 Cl1 89.01(17) . . ?
N2 Mn1 Cl1 91.63(18) . . ?
N3 Mn1 Cl1 92.27(19) . . ?
Cl2 Mn1 Cl1 176.44(6) . . ?
H1A O1 H1B 112.5 . . ?
C5 N1 C1 123.3(5) . . ?
C5 N1 Mn1 119.4(4) . . ?
C1 N1 Mn1 117.2(4) . . ?
C8 N2 C10 121.8(6) . . ?
C8 N2 Mn1 118.4(4) . . ?
C10 N2 Mn1 118.8(4) . . ?
C6 N3 C15 120.7(6) . . ?
C6 N3 Mn1 121.0(4) . . ?
C15 N3 Mn1 117.9(5) . . ?
C11 N4 C12 113.4(6) . . ?
C11 N4 Mn1 114.6(4) . . ?
C12 N4 Mn1 109.1(4) . . ?
C11 N4 H4 106.4 . . ?
C12 N4 H4 106.4 . . ?
Mn1 N4 H4 106.4 . . ?
C13 N5 C14 117.3(6) . . ?
C13 N5 Mn1 107.2(4) . . ?
C14 N5 Mn1 109.9(4) . . ?
C13 N5 H5 107.4 . . ?
C14 N5 H5 107.4 . . ?
Mn1 N5 H5 107.4 . . ?
N1 C1 C2 119.1(6) . . ?
N1 C1 C8 117.5(5) . . ?
C2 C1 C8 123.4(6) . . ?
C1 C2 C3 117.4(6) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 123.4(6) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C5 C4 C3 115.8(7) . . ?
C5 C4 H4A 122.1 . . ?
C3 C4 H4A 122.1 . . ?
N1 C5 C4 120.9(6) . . ?
N1 C5 C6 116.3(5) . . ?
C4 C5 C6 122.8(6) . . ?
N3 C6 C5 112.2(6) . . ?
N3 C6 C7 124.5(6) . . ?
C5 C6 C7 123.3(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 126.2(6) . . ?
N2 C8 C1 113.1(5) . . ?
C9 C8 C1 120.7(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 106.2(6) . . ?
N2 C10 H10A 110.5 . . ?
C11 C10 H10A 110.5 . . ?
N2 C10 H10B 110.5 . . ?
C11 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
N4 C11 C10 105.1(5) . . ?
N4 C11 H11A 110.7 . . ?
C10 C11 H11A 110.7 . . ?
N4 C11 H11B 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
N4 C12 C13 104.5(6) . . ?
N4 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
N4 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
N5 C13 C12 110.3(6) . . ?
N5 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
N5 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N5 C14 C15 109.2(6) . . ?
N5 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
N5 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
N3 C15 C14 105.6(6) . . ?
N3 C15 H15A 110.6 . . ?
C14 C15 H15A 110.6 . . ?
N3 C15 H15B 110.6 . . ?
C14 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        23.05
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.141

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 719739'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H23 Cl2 Mn N3 O3'
_chemical_formula_weight         419.20

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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.267(14)
_cell_length_b                   8.394(13)
_cell_length_c                   14.19(2)
_cell_angle_alpha                73.89(2)
_cell_angle_beta                 76.72(2)
_cell_angle_gamma                81.28(2)
_cell_volume                     917(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             434
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3163
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         23.10
_reflns_number_total             2426
_reflns_number_gt                1933
_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)+(0.1457P)²+3.1016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2426
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.2394
_refine_ls_wR_factor_gt          0.2110
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Mn1 Mn 0.36265(13) 0.16288(13) 0.72438(7) 0.0327(4) Uani 1 1 d . . .
Cl1 Cl 0.5575(2) 0.3636(2) 0.74507(14) 0.0449(6) Uani 1 1 d . . .
Cl2 Cl 0.1780(3) -0.0317(3) 0.69166(15) 0.0512(6) Uani 1 1 d . . .
O1 O 0.2717(8) 0.6164(8) 0.8442(5) 0.0609(16) Uani 1 1 d . . .
H1A H 0.3572 0.5691 0.8159 0.073 Uiso 1 1 d R . .
H1B H 0.2243 0.6812 0.7978 0.073 Uiso 1 1 d R . .
N1 N 0.2541(7) 0.1071(7) 0.8868(4) 0.0262(13) Uani 1 1 d . . .
N2 N 0.5177(7) -0.0574(7) 0.8028(4) 0.0349(14) Uani 1 1 d . . .
N3 N 0.1334(8) 0.3388(7) 0.7528(5) 0.0402(16) Uani 1 1 d . . .
O2 O 0.5684(7) 0.0781(7) 0.6055(4) 0.0455(13) Uani 1 1 d . . .
O3 O 0.3366(7) 0.3500(7) 0.5757(4) 0.0466(14) Uani 1 1 d . . .
C1 C 0.3245(8) -0.0262(8) 0.9476(5) 0.0284(16) Uani 1 1 d . . .
C2 C 0.2640(9) -0.0601(9) 1.0513(5) 0.0344(17) Uani 1 1 d . . .
H2 H 0.3127 -0.1497 1.0942 0.041 Uiso 1 1 calc R . .
C3 C 0.1327(10) 0.0400(10) 1.0886(6) 0.0410(19) Uani 1 1 d . . .
H3A H 0.0925 0.0179 1.1573 0.049 Uiso 1 1 calc R . .
C4 C 0.0564(10) 0.1780(10) 1.0236(6) 0.0434(19) Uani 1 1 d . . .
H4A H -0.0339 0.2466 1.0475 0.052 Uiso 1 1 calc R . .
C5 C 0.1270(9) 0.2029(9) 0.9215(5) 0.0306(16) Uani 1 1 d . . .
C6 C 0.0565(9) 0.3373(9) 0.8430(6) 0.0363(17) Uani 1 1 d . . .
C7 C -0.0880(10) 0.4578(10) 0.8681(7) 0.048(2) Uani 1 1 d . . .
H7A H -0.0539 0.5687 0.8450 0.073 Uiso 1 1 calc R . .
H7B H -0.1271 0.4321 0.9392 0.073 Uiso 1 1 calc R . .
H7C H -0.1761 0.4503 0.8361 0.073 Uiso 1 1 calc R . .
C8 C 0.4661(8) -0.1205(8) 0.8981(5) 0.0281(16) Uani 1 1 d . . .
C9 C 0.5362(10) -0.2834(9) 0.9564(6) 0.046(2) Uani 1 1 d . . .
H9A H 0.6257 -0.3310 0.9132 0.069 Uiso 1 1 calc R . .
H9B H 0.4502 -0.3581 0.9832 0.069 Uiso 1 1 calc R . .
H9C H 0.5775 -0.2656 1.0102 0.069 Uiso 1 1 calc R . .
C10 C 0.6528(10) -0.1334(10) 0.7386(6) 0.0418(19) Uani 1 1 d . . .
H10A H 0.6133 -0.2220 0.7208 0.050 Uiso 1 1 calc R . .
H10B H 0.7436 -0.1808 0.7737 0.050 Uiso 1 1 calc R . .
C11 C 0.7145(10) 0.0009(11) 0.6439(7) 0.054(2) Uani 1 1 d . . .
H11B H 0.7690 0.0818 0.6598 0.064 Uiso 1 1 calc R . .
H11A H 0.7928 -0.0488 0.5953 0.064 Uiso 1 1 calc R . .
C12 C 0.5997(11) 0.2081(11) 0.5150(6) 0.056(2) Uani 1 1 d . . .
H12A H 0.6673 0.1633 0.4610 0.067 Uiso 1 1 calc R . .
H12B H 0.6578 0.2928 0.5245 0.067 Uiso 1 1 calc R . .
C13 C 0.4301(12) 0.2808(12) 0.4914(6) 0.056(2) Uani 1 1 d . . .
H13A H 0.4425 0.3679 0.4295 0.068 Uiso 1 1 calc R . .
H13B H 0.3710 0.1950 0.4839 0.068 Uiso 1 1 calc R . .
C14 C 0.1655(10) 0.3977(11) 0.5710(6) 0.050(2) Uani 1 1 d . . .
H14A H 0.1106 0.3030 0.5717 0.060 Uiso 1 1 calc R . .
H14B H 0.1546 0.4842 0.5106 0.060 Uiso 1 1 calc R . .
C15 C 0.0876(12) 0.4636(11) 0.6655(6) 0.056(2) Uani 1 1 d . . .
H15A H 0.1296 0.5687 0.6590 0.067 Uiso 1 1 calc R . .
H15B H -0.0329 0.4814 0.6730 0.067 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
Mn1 N1 2.218(6) . ?
Mn1 N3 2.251(7) . ?
Mn1 N2 2.257(6) . ?
Mn1 O2 2.286(6) . ?
Mn1 O3 2.287(6) . ?
Mn1 Cl2 2.592(4) . ?
Mn1 Cl1 2.614(4) . ?
O1 H1A 0.8317 . ?
O1 H1B 0.8589 . ?
N1 C5 1.312(9) . ?
N1 C1 1.353(9) . ?
N2 C8 1.303(9) . ?
N2 C10 1.457(10) . ?
N3 C6 1.290(10) . ?
N3 C15 1.466(10) . ?
O2 C11 1.429(10) . ?
O2 C12 1.436(10) . ?
O3 C14 1.422(10) . ?
O3 C13 1.480(11) . ?
C1 C2 1.404(10) . ?
C1 C8 1.462(10) . ?
C2 C3 1.368(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.429(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.402(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.501(10) . ?
C6 C7 1.488(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.498(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.535(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11A 0.9700 . ?
C12 C13 1.515(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.557(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N3 70.4(2) . . ?
N1 Mn1 N2 71.8(2) . . ?
N3 Mn1 N2 142.1(2) . . ?
N1 Mn1 O2 143.8(2) . . ?
N3 Mn1 O2 145.6(2) . . ?
N2 Mn1 O2 72.1(2) . . ?
N1 Mn1 O3 142.2(2) . . ?
N3 Mn1 O3 72.0(2) . . ?
N2 Mn1 O3 145.8(2) . . ?
O2 Mn1 O3 74.0(2) . . ?
N1 Mn1 Cl2 93.02(16) . . ?
N3 Mn1 Cl2 88.9(2) . . ?
N2 Mn1 Cl2 91.3(2) . . ?
O2 Mn1 Cl2 86.53(18) . . ?
O3 Mn1 Cl2 90.48(17) . . ?
N1 Mn1 Cl1 90.68(16) . . ?
N3 Mn1 Cl1 92.3(2) . . ?
N2 Mn1 Cl1 89.8(2) . . ?
O2 Mn1 Cl1 90.47(18) . . ?
O3 Mn1 Cl1 86.61(17) . . ?
Cl2 Mn1 Cl1 176.30(7) . . ?
H1A O1 H1B 106.7 . . ?
C5 N1 C1 122.0(6) . . ?
C5 N1 Mn1 120.1(4) . . ?
C1 N1 Mn1 117.9(5) . . ?
C8 N2 C10 125.0(6) . . ?
C8 N2 Mn1 118.1(5) . . ?
C10 N2 Mn1 116.1(5) . . ?
C6 N3 C15 122.4(7) . . ?
C6 N3 Mn1 120.4(5) . . ?
C15 N3 Mn1 116.9(5) . . ?
C11 O2 C12 114.4(6) . . ?
C11 O2 Mn1 112.3(5) . . ?
C12 O2 Mn1 111.9(5) . . ?
C14 O3 C13 112.9(6) . . ?
C14 O3 Mn1 110.7(4) . . ?
C13 O3 Mn1 109.9(5) . . ?
N1 C1 C2 119.3(7) . . ?
N1 C1 C8 115.7(6) . . ?
C2 C1 C8 124.9(6) . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 121.1(7) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 115.4(7) . . ?
C5 C4 H4A 122.3 . . ?
C3 C4 H4A 122.3 . . ?
N1 C5 C4 123.0(7) . . ?
N1 C5 C6 114.9(6) . . ?
C4 C5 C6 122.1(7) . . ?
N3 C6 C7 123.6(7) . . ?
N3 C6 C5 113.8(7) . . ?
C7 C6 C5 122.6(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C1 116.0(6) . . ?
N2 C8 C9 124.4(7) . . ?
C1 C8 C9 119.6(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 108.7(6) . . ?
N2 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O2 C11 C10 105.6(6) . . ?
O2 C11 H11B 110.6 . . ?
C10 C11 H11B 110.6 . . ?
O2 C11 H11A 110.6 . . ?
C10 C11 H11A 110.6 . . ?
H11B C11 H11A 108.8 . . ?
O2 C12 C13 106.0(7) . . ?
O2 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
O3 C13 C12 107.3(7) . . ?
O3 C13 H13A 110.3 . . ?
C12 C13 H13A 110.3 . . ?
O3 C13 H13B 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
O3 C14 C15 105.7(6) . . ?
O3 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
O3 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
N3 C15 C14 108.0(7) . . ?
N3 C15 H15A 110.1 . . ?
C14 C15 H15A 110.1 . . ?
N3 C15 H15B 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        23.10
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.156

#===END

data_3
_database_code_depnum_ccdc_archive 'CCDC 719740'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H23 Ag2 Mn N9'
_chemical_formula_weight         648.14

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   11.1464(16)
_cell_length_b                   25.461(4)
_cell_length_c                   10.7528(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.596(2)
_cell_angle_gamma                90.00
_cell_volume                     2704.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7621
_exptl_absorpt_correction_T_max  0.8170
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6507
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2344
_reflns_number_gt                1888
_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)+(0.1139P)²+14.5505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2344
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1904
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.37084(3) 0.2500 0.0673(4) Uani 1 2 d S . .
Ag2 Ag 0.7730(8) 0.3241(8) 0.4821(9) 0.151(8) Uani 0.423(19) 1 d P . 1
Ag2' Ag 0.788(3) 0.369(4) 0.495(3) 0.15(3) Uani 0.077(19) 1 d P . 2
Mn1 Mn 0.5000 0.37029(5) 0.7500 0.0469(4) Uani 1 2 d S . .
N1 N 0.4617(7) 0.3717(2) 0.5248(6) 0.0679(16) Uani 1 1 d . . .
N2 N 0.5000 0.2815(3) 0.7500 0.0546(17) Uani 1 2 d S . .
N3 N 0.2877(6) 0.3389(3) 0.6883(6) 0.0677(15) Uani 1 1 d . . .
N4 N 0.3579(7) 0.4416(2) 0.7005(8) 0.0775(17) Uani 1 1 d . . .
H4A H 0.3177 0.4445 0.6054 0.093 Uiso 1 1 calc R . .
N5 N 0.862(3) 0.4398(16) 0.493(3) 0.137(11) Uani 0.423(19) 1 d P . 1
N6 N 0.74(2) 0.21(3) 0.51(2) 0.08(7) Uani 0.423(19) 1 d P . 1
N5' N 0.7500 0.2500 0.5000 0.1(6) Uani 0.15(4) 2 d SP . 2
N6' N 0.746(14) 0.486(6) 0.566(15) 0.11(4) Uani 0.077(19) 1 d P . 2
C1 C 0.4710(8) 0.3716(3) 0.4250(7) 0.0619(17) Uani 1 1 d . . .
C2 C 0.3839(6) 0.2555(2) 0.7147(6) 0.0540(14) Uani 1 1 d . . .
C3 C 0.3811(9) 0.2009(3) 0.7118(8) 0.078(2) Uani 1 1 d . . .
H3 H 0.3002 0.1828 0.6846 0.093 Uiso 1 1 calc R . .
C4 C 0.5000 0.1741(4) 0.7500 0.080(3) Uani 1 2 d S . .
H4 H 0.5000 0.1376 0.7500 0.097 Uiso 1 2 calc SR . .
C5 C 0.2640(7) 0.2897(3) 0.6778(7) 0.0615(16) Uani 1 1 d . . .
C6 C 0.1278(8) 0.2657(4) 0.6307(9) 0.082(2) Uani 1 1 d . . .
H6A H 0.1195 0.2536 0.7109 0.123 Uiso 1 1 calc R . .
H6B H 0.1171 0.2366 0.5696 0.123 Uiso 1 1 calc R . .
H6C H 0.0591 0.2914 0.5811 0.123 Uiso 1 1 calc R . .
C7 C 0.1830(10) 0.3779(4) 0.6564(13) 0.100(3) Uani 1 1 d . . .
H7A H 0.1201 0.3662 0.6896 0.120 Uiso 1 1 calc R . .
H7B H 0.1332 0.3833 0.5558 0.120 Uiso 1 1 calc R . .
C8 C 0.2521(10) 0.4301(4) 0.7307(13) 0.101(3) Uani 1 1 d . . .
H8A H 0.1865 0.4584 0.6983 0.121 Uiso 1 1 calc R . .
H8B H 0.2866 0.4265 0.8313 0.121 Uiso 1 1 calc R . .
C9 C 0.4332(12) 0.4888(4) 0.7496(18) 0.134(6) Uani 1 1 d . . .
H9A H 0.4475 0.4954 0.8443 0.161 Uiso 1 1 calc R . .
H9B H 0.3797 0.5176 0.6912 0.161 Uiso 1 1 calc R . .
C10 C 0.835(4) 0.3972(18) 0.466(4) 0.103(9) Uani 0.423(19) 1 d P . 1
C11 C 0.7500 0.2500 0.5000 0.08(9) Uani 0.85(4) 2 d SP . 1
C10' C 0.77(15) 0.29(18) 0.47(16) 0.1(4) Uani 0.077(19) 1 d P . 2
C11' C 0.779(16) 0.442(7) 0.560(16) 0.11(5) Uani 0.077(19) 1 d P . 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.051(7) . ?
Ag1 C1 2.051(7) 2_655 ?
Ag1 Ag2' 3.07(3) . ?
Ag1 Ag2' 3.07(3) 2_655 ?
Ag1 Ag2 3.141(9) 2_655 ?
Ag1 Ag2 3.141(9) . ?
Ag2 N6 0.8(7) 7_656 ?
Ag2 C11 1.92(2) . ?
Ag2 C10 2.02(5) . ?
Ag2' C10' 2(5) . ?
Ag2' C11' 2.01(18) . ?
Mn1 N1 2.255(6) . ?
Mn1 N1 2.255(6) 2_656 ?
Mn1 N2 2.260(8) . ?
Mn1 N3 2.285(6) . ?
Mn1 N3 2.285(6) 2_656 ?
Mn1 N4 2.304(6) 2_656 ?
Mn1 N4 2.304(6) . ?
N1 C1 1.126(10) . ?
N2 C2 1.343(7) . ?
N2 C2 1.343(7) 2_656 ?
N3 C5 1.274(9) . ?
N3 C7 1.446(11) . ?
N4 C8 1.392(12) . ?
N4 C9 1.420(13) . ?
N4 H4A 0.9100 . ?
N5 C10 1.13(4) . ?
N6 Ag2 0.8(7) 7_656 ?
N6 C11 1.1(7) . ?
N5' C10' 1(4) . ?
N5' C10' 1(4) 7_656 ?
N6' C11' 1.20(19) . ?
C2 C3 1.392(10) . ?
C2 C5 1.486(10) . ?
C3 C4 1.373(11) . ?
C3 H3 0.9300 . ?
C4 C3 1.373(11) 2_656 ?
C4 H4 0.9300 . ?
C5 C6 1.492(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.558(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.48(3) 2_656 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 N6 1.1(7) 7_656 ?
C11 Ag2 1.92(2) 7_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C1 179.0(4) . 2_655 ?
C1 Ag1 Ag2' 76.2(6) . . ?
C1 Ag1 Ag2' 103.8(7) 2_655 . ?
C1 Ag1 Ag2' 103.8(7) . 2_655 ?
C1 Ag1 Ag2' 76.2(6) 2_655 2_655 ?
Ag2' Ag1 Ag2' 178(4) . 2_655 ?
C1 Ag1 Ag2 103.1(3) . 2_655 ?
C1 Ag1 Ag2 77.3(3) 2_655 2_655 ?
Ag2' Ag1 Ag2 157(2) . 2_655 ?
Ag2' Ag1 Ag2 21.4(17) 2_655 2_655 ?
C1 Ag1 Ag2 77.3(3) . . ?
C1 Ag1 Ag2 103.1(3) 2_655 . ?
Ag2' Ag1 Ag2 21.4(17) . . ?
Ag2' Ag1 Ag2 157(2) 2_655 . ?
Ag2 Ag1 Ag2 135.5(7) 2_655 . ?
N6 Ag2 C11 2(10) 7_656 . ?
C11 Ag2 C10 167.8(12) . . ?
N6 Ag2 Ag1 108(10) 7_656 . ?
C11 Ag2 Ag1 109.0(5) . . ?
C10 Ag2 Ag1 80.1(10) . . ?
C10' Ag2' C11' 161(10) . . ?
C10' Ag2' Ag1 84(10) . . ?
C11' Ag2' Ag1 95(5) . . ?
N1 Mn1 N1 178.2(3) . 2_656 ?
N1 Mn1 N2 90.92(16) . . ?
N1 Mn1 N2 90.92(16) 2_656 . ?
N1 Mn1 N3 92.2(2) . . ?
N1 Mn1 N3 88.4(2) 2_656 . ?
N2 Mn1 N3 69.55(16) . . ?
N1 Mn1 N3 88.4(2) . 2_656 ?
N1 Mn1 N3 92.2(2) 2_656 2_656 ?
N2 Mn1 N3 69.55(16) . 2_656 ?
N3 Mn1 N3 139.1(3) . 2_656 ?
N1 Mn1 N4 90.2(2) . 2_656 ?
N1 Mn1 N4 88.4(2) 2_656 2_656 ?
N2 Mn1 N4 142.03(17) . 2_656 ?
N3 Mn1 N4 148.3(2) . 2_656 ?
N3 Mn1 N4 72.5(2) 2_656 2_656 ?
N1 Mn1 N4 88.4(2) . . ?
N1 Mn1 N4 90.2(2) 2_656 . ?
N2 Mn1 N4 142.03(18) . . ?
N3 Mn1 N4 72.5(2) . . ?
N3 Mn1 N4 148.3(2) 2_656 . ?
N4 Mn1 N4 75.9(3) 2_656 . ?
C1 N1 Mn1 165.6(6) . . ?
C2 N2 C2 120.9(8) . 2_656 ?
C2 N2 Mn1 119.6(4) . . ?
C2 N2 Mn1 119.6(4) 2_656 . ?
C5 N3 C7 122.8(7) . . ?
C5 N3 Mn1 120.9(5) . . ?
C7 N3 Mn1 116.2(6) . . ?
C8 N4 C9 120.7(9) . . ?
C8 N4 Mn1 110.2(5) . . ?
C9 N4 Mn1 110.9(6) . . ?
C8 N4 H4A 104.5 . . ?
C9 N4 H4A 104.5 . . ?
Mn1 N4 H4A 104.5 . . ?
Ag2 N6 C11 177(10) 7_656 . ?
C10' N5' C10' 180(10) . 7_656 ?
N1 C1 Ag1 176.7(7) . . ?
N2 C2 C3 120.6(7) . . ?
N2 C2 C5 114.5(6) . . ?
C3 C2 C5 124.9(6) . . ?
C4 C3 C2 118.7(8) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C3 120.5(11) 2_656 . ?
C3 C4 H4 119.7 2_656 . ?
C3 C4 H4 119.7 . . ?
N3 C5 C2 115.4(6) . . ?
N3 C5 C6 124.8(7) . . ?
C2 C5 C6 119.8(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.1(8) . . ?
N3 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
N3 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N4 C8 C7 109.4(8) . . ?
N4 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N4 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N4 C9 C9 114.9(9) . 2_656 ?
N4 C9 H9A 108.6 . . ?
C9 C9 H9A 108.6 2_656 . ?
N4 C9 H9B 108.6 . . ?
C9 C9 H9B 108.6 2_656 . ?
H9A C9 H9B 107.5 . . ?
N5 C10 Ag2 158(4) . . ?
N6 C11 N6 180.00(8) 7_656 . ?
N6 C11 Ag2 1(10) 7_656 . ?
N6 C11 Ag2 179(10) . . ?
N6 C11 Ag2 179(10) 7_656 7_656 ?
N6 C11 Ag2 1(10) . 7_656 ?
Ag2 C11 Ag2 180.000(1) . 7_656 ?
N5' C10' Ag2' 154(10) . . ?
N6' C11' Ag2' 164(10) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.654
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.143

#===END

data_5
_database_code_depnum_ccdc_archive 'CCDC 719742'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H23 Au2 Mn N9'
_chemical_formula_weight         826.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   11.1991(13)
_cell_length_b                   25.381(3)
_cell_length_c                   10.6615(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.925(2)
_cell_angle_gamma                90.00
_cell_volume                     2725.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_exptl_absorpt_coefficient_mu    11.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1824
_exptl_absorpt_correction_T_max  0.2373
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6576
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2362
_reflns_number_gt                2064
_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)+(0.0747P)²+7.5222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2362
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Au1 Au 0.5000 0.369013(15) 0.2500 0.04915(19) Uani 1 2 d S . .
Au2 Au 0.7799(4) 0.3198(2) 0.4788(4) 0.136(3) Uani 0.469(6) 1 d P . 1
Au2' Au 0.811(3) 0.374(4) 0.507(3) 0.14(3) Uani 0.031(6) 1 d P . 2
Mn1 Mn 0.5000 0.36876(5) 0.7500 0.0443(3) Uani 1 2 d S . .
N1 N 0.4666(8) 0.3712(3) 0.5246(7) 0.0637(18) Uani 1 1 d . . .
N2 N 0.5000 0.2796(3) 0.7500 0.0486(19) Uani 1 2 d S . .
N3 N 0.2909(6) 0.3375(3) 0.6890(7) 0.0627(16) Uani 1 1 d . . .
N4 N 0.3619(8) 0.4407(3) 0.7041(9) 0.0727(19) Uani 1 1 d . . .
H4A H 0.3250 0.4434 0.6095 0.087 Uiso 1 1 calc R . .
N5 N 0.869(3) 0.4355(16) 0.488(3) 0.125(9) Uani 0.469(6) 1 d P . 1
N6 N 0.724(12) 0.208(7) 0.508(11) 0.07(3) Uani 0.469(6) 1 d P . 1
N5' N 0.7500 0.2500 0.5000 0.1(6) Uani 0.15(4) 2 d SP . 2
N6' N 0.69(3) 0.482(15) 0.55(3) 0.10(9) Uani 0.031(6) 1 d P . 2
C1 C 0.4760(8) 0.3701(3) 0.4231(8) 0.0544(18) Uani 1 1 d . . .
C2 C 0.3864(7) 0.2539(3) 0.7161(7) 0.0520(17) Uani 1 1 d . . .
C3 C 0.3839(10) 0.1993(4) 0.7159(10) 0.074(2) Uani 1 1 d . . .
H3 H 0.3045 0.1814 0.6930 0.089 Uiso 1 1 calc R . .
C4 C 0.5000 0.1716(5) 0.7500 0.073(3) Uani 1 2 d S . .
H4 H 0.5000 0.1350 0.7500 0.088 Uiso 1 2 calc SR . .
C5 C 0.2685(8) 0.2883(3) 0.6808(8) 0.0583(19) Uani 1 1 d . . .
C6 C 0.1335(9) 0.2631(5) 0.6322(10) 0.080(3) Uani 1 1 d . . .
H6A H 0.0725 0.2881 0.6394 0.120 Uiso 1 1 calc R . .
H6B H 0.1399 0.2330 0.6894 0.120 Uiso 1 1 calc R . .
H6C H 0.1022 0.2522 0.5369 0.120 Uiso 1 1 calc R . .
C7 C 0.1892(11) 0.3771(4) 0.6594(16) 0.098(4) Uani 1 1 d . . .
H7A H 0.1256 0.3652 0.6924 0.118 Uiso 1 1 calc R . .
H7B H 0.1423 0.3827 0.5595 0.118 Uiso 1 1 calc R . .
C8 C 0.2527(10) 0.4284(5) 0.7315(15) 0.098(3) Uani 1 1 d . . .
H8A H 0.1878 0.4566 0.6979 0.118 Uiso 1 1 calc R . .
H8B H 0.2822 0.4249 0.8312 0.118 Uiso 1 1 calc R . .
C9 C 0.4345(14) 0.4883(4) 0.7496(19) 0.119(5) Uani 1 1 d . . .
H9A H 0.4456 0.4959 0.8433 0.143 Uiso 1 1 calc R . .
H9B H 0.3824 0.5167 0.6897 0.143 Uiso 1 1 calc R . .
C10 C 0.841(4) 0.3934(19) 0.463(4) 0.098(10) Uani 0.469(6) 1 d P . 1
C11 C 0.7500 0.2500 0.5000 0.07(7) Uani 0.939(11) 2 d SP . 1
C10' C 0.81(15) 0.29(13) 0.52(15) 0.1(5) Uani 0.031(6) 1 d P . 2
C11' C 0.75(4) 0.439(17) 0.57(4) 0.09(10) Uani 0.031(6) 1 d P . 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
Au1 C1 1.978(8) 2_655 ?
Au1 C1 1.978(8) . ?
Au1 Au2 3.263(4) 2_655 ?
Au1 Au2 3.263(4) . ?
Au1 Au2' 3.36(3) . ?
Au1 Au2' 3.36(3) 2_655 ?
Au2 N6 0.73(18) 7_656 ?
Au2 C11 1.836(6) . ?
Au2 C10 2.02(5) . ?
Au2' C11' 2.0(4) . ?
Au2' C10' 2(3) . ?
Mn1 N2 2.264(8) . ?
Mn1 N1 2.265(7) . ?
Mn1 N1 2.265(7) 2_656 ?
Mn1 N3 2.281(6) . ?
Mn1 N3 2.281(6) 2_656 ?
Mn1 N4 2.304(7) 2_656 ?
Mn1 N4 2.304(7) . ?
N1 C1 1.133(11) . ?
N2 C2 1.331(8) . ?
N2 C2 1.331(8) 2_656 ?
N3 C5 1.270(10) . ?
N3 C7 1.445(12) . ?
N4 C8 1.411(13) . ?
N4 C9 1.418(14) . ?
N4 H4A 0.9100 . ?
N5 C10 1.11(5) . ?
N6 Au2 0.73(18) 7_656 ?
N6 C11 1.11(18) . ?
N5' C10' 1(3) . ?
N5' C10' 1(3) 7_656 ?
N6' C11' 1.3(5) . ?
C2 C3 1.386(11) . ?
C2 C5 1.489(11) . ?
C3 C4 1.380(12) . ?
C3 H3 0.9300 . ?
C4 C3 1.380(12) 2_656 ?
C4 H4 0.9300 . ?
C5 C6 1.509(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.522(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.46(3) 2_656 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 N6 1.11(18) 7_656 ?
C11 Au2 1.836(6) 7_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 178.4(4) 2_655 . ?
C1 Au1 Au2 77.6(2) 2_655 2_655 ?
C1 Au1 Au2 103.0(2) . 2_655 ?
C1 Au1 Au2 103.0(2) 2_655 . ?
C1 Au1 Au2 77.6(2) . . ?
Au2 Au1 Au2 135.0(2) 2_655 . ?
C1 Au1 Au2' 104.1(6) 2_655 . ?
C1 Au1 Au2' 75.9(6) . . ?
Au2 Au1 Au2' 159.5(16) 2_655 . ?
Au2 Au1 Au2' 24.5(15) . . ?
C1 Au1 Au2' 75.9(6) 2_655 2_655 ?
C1 Au1 Au2' 104.1(6) . 2_655 ?
Au2 Au1 Au2' 24.5(15) 2_655 2_655 ?
Au2 Au1 Au2' 159.5(16) . 2_655 ?
Au2' Au1 Au2' 176(3) . 2_655 ?
N6 Au2 C11 7(10) 7_656 . ?
N6 Au2 C10 165(10) 7_656 . ?
C11 Au2 C10 171.4(11) . . ?
N6 Au2 Au1 114(10) 7_656 . ?
C11 Au2 Au1 107.11(18) . . ?
C10 Au2 Au1 80.5(10) . . ?
C11' Au2' C10' 144(10) . . ?
C11' Au2' Au1 86(10) . . ?
C10' Au2' Au1 90(10) . . ?
N2 Mn1 N1 91.55(17) . . ?
N2 Mn1 N1 91.55(17) . 2_656 ?
N1 Mn1 N1 176.9(3) . 2_656 ?
N2 Mn1 N3 69.66(18) . . ?
N1 Mn1 N3 92.0(3) . . ?
N1 Mn1 N3 89.1(3) 2_656 . ?
N2 Mn1 N3 69.66(18) . 2_656 ?
N1 Mn1 N3 89.1(3) . 2_656 ?
N1 Mn1 N3 92.0(3) 2_656 2_656 ?
N3 Mn1 N3 139.3(4) . 2_656 ?
N2 Mn1 N4 142.47(19) . 2_656 ?
N1 Mn1 N4 89.3(3) . 2_656 ?
N1 Mn1 N4 88.2(3) 2_656 2_656 ?
N3 Mn1 N4 147.8(3) . 2_656 ?
N3 Mn1 N4 72.8(3) 2_656 2_656 ?
N2 Mn1 N4 142.47(19) . . ?
N1 Mn1 N4 88.2(3) . . ?
N1 Mn1 N4 89.3(3) 2_656 . ?
N3 Mn1 N4 72.8(3) . . ?
N3 Mn1 N4 147.8(3) 2_656 . ?
N4 Mn1 N4 75.1(4) 2_656 . ?
C1 N1 Mn1 166.3(7) . . ?
C2 N2 C2 121.3(9) . 2_656 ?
C2 N2 Mn1 119.3(4) . . ?
C2 N2 Mn1 119.3(4) 2_656 . ?
C5 N3 C7 123.7(8) . . ?
C5 N3 Mn1 120.6(5) . . ?
C7 N3 Mn1 115.7(6) . . ?
C8 N4 C9 122.5(10) . . ?
C8 N4 Mn1 110.0(6) . . ?
C9 N4 Mn1 111.8(7) . . ?
C8 N4 H4A 103.4 . . ?
C9 N4 H4A 103.4 . . ?
Mn1 N4 H4A 103.4 . . ?
Au2 N6 C11 169(10) 7_656 . ?
C10' N5' C10' 180(10) . 7_656 ?
N1 C1 Au1 177.7(8) . . ?
N2 C2 C3 120.5(8) . . ?
N2 C2 C5 114.7(7) . . ?
C3 C2 C5 124.8(7) . . ?
C4 C3 C2 119.4(9) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C3 118.8(12) 2_656 . ?
C3 C4 H4 120.6 2_656 . ?
C3 C4 H4 120.6 . . ?
N3 C5 C2 115.7(7) . . ?
N3 C5 C6 125.3(8) . . ?
C2 C5 C6 118.9(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.6(9) . . ?
N3 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N3 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N4 C8 C7 110.0(10) . . ?
N4 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N4 C9 C9 115.2(9) . 2_656 ?
N4 C9 H9A 108.5 . . ?
C9 C9 H9A 108.5 2_656 . ?
N4 C9 H9B 108.5 . . ?
C9 C9 H9B 108.5 2_656 . ?
H9A C9 H9B 107.5 . . ?
N5 C10 Au2 160(4) . . ?
N6 C11 N6 180(10) 7_656 . ?
N6 C11 Au2 4(7) 7_656 . ?
N6 C11 Au2 176(7) . . ?
N6 C11 Au2 176(7) 7_656 7_656 ?
N6 C11 Au2 4(7) . 7_656 ?
Au2 C11 Au2 180.000(1) . 7_656 ?
N5' C10' Au2' 148(10) . . ?
N6' C11' Au2' 155(10) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.146

#===END

data_6
_database_code_depnum_ccdc_archive 'CCDC 727364'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H24 Au2 Mn N7 O3.50'
_chemical_formula_weight         855.33

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fddd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   10.6151(11)
_cell_length_b                   20.157(2)
_cell_length_c                   49.670(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10627.9(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6368
_exptl_absorpt_coefficient_mu    11.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1770
_exptl_absorpt_correction_T_max  0.2310
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12714
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2360
_reflns_number_gt                1898
_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)+(0.0550P)²+148.7394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2360
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
Au1 Au 0.3750 0.3750 0.059712(8) 0.03735(17) Uani 1 2 d S . .
Au2 Au 0.4728(2) 0.51272(14) 0.03017(9) 0.0796(7) Uani 0.50 1 d P . .
Mn1 Mn 0.8750 0.3750 0.05880(3) 0.0320(3) Uani 1 2 d S . .
O1 O 0.8936(5) 0.3092(3) 0.09528(10) 0.0475(13) Uani 1 1 d . . .
O2 O 0.1250 0.1250 0.1250 0.243(19) Uani 1 4 d S . .
H2 H 0.0719 0.1054 0.1150 0.291 Uiso 0.50 1 d PR . .
O3 O 0.181(2) 0.5578(12) 0.1097(5) 0.185(11) Uani 0.50 1 d P . .
H3C H 0.2554 0.5544 0.1034 0.222 Uiso 0.50 1 d PR . .
H3D H 0.1773 0.5935 0.1188 0.222 Uiso 0.50 1 d PR . .
N1 N 0.6659(6) 0.3571(3) 0.06131(13) 0.0468(16) Uani 1 1 d . . .
N2 N 0.4396(16) 0.5565(7) 0.0893(3) 0.080(5) Uani 0.616(12) 1 d P A 1
N2' N 0.507(6) 0.472(3) -0.0293(17) 0.08(2) Uani 0.384(12) 1 d P . 2
N3 N 0.8750 0.3750 0.01440(16) 0.0372(19) Uani 1 2 d S . .
N4 N 0.9162(6) 0.2724(3) 0.04418(12) 0.0406(14) Uani 1 1 d . . .
C1 C 0.5596(7) 0.3626(4) 0.06066(14) 0.0405(17) Uani 1 1 d . B .
C2 C 0.4436(18) 0.5434(9) 0.0684(5) 0.090(7) Uani 0.616(12) 1 d P A 1
C2' C 0.503(7) 0.487(3) -0.0069(12) 0.09(2) Uani 0.384(12) 1 d P . 2
C3 C 0.8975(6) 0.3180(4) 0.00115(15) 0.0390(16) Uani 1 1 d . B .
C4 C 0.8984(7) 0.3170(4) -0.02669(16) 0.053(2) Uani 1 1 d . . .
H4 H 0.9146 0.2778 -0.0359 0.064 Uiso 1 1 calc R B .
C5 C 0.8750 0.3750 -0.0405(2) 0.055(3) Uani 1 2 d S . .
H5 H 0.8750 0.3750 -0.0592 0.066 Uiso 1 2 calc SR . .
C6 C 0.9192(7) 0.2598(4) 0.01904(15) 0.0417(17) Uani 1 1 d . B .
C7 C 0.9393(8) 0.1933(4) 0.00664(18) 0.058(2) Uani 1 1 d . . .
H7A H 0.9605 0.1618 0.0204 0.087 Uiso 1 1 calc R B .
H7B H 1.0067 0.1958 -0.0062 0.087 Uiso 1 1 calc R . .
H7C H 0.8635 0.1794 -0.0023 0.087 Uiso 1 1 calc R . .
C8 C 0.9337(9) 0.2217(4) 0.06482(16) 0.055(2) Uani 1 1 d . B .
H8A H 0.9968 0.1900 0.0590 0.066 Uiso 0.87(2) 1 calc PR B 1
H8B H 0.8553 0.1980 0.0677 0.066 Uiso 0.87(2) 1 calc PR B 1
H8C H 1.0213 0.2169 0.0692 0.066 Uiso 0.13(2) 1 d PR B 2
H8D H 0.9019 0.1788 0.0589 0.066 Uiso 0.13(2) 1 d PR B 2
C9 C 0.9756(12) 0.2545(5) 0.09094(19) 0.055(3) Uani 0.87(2) 1 d P B 1
H9A H 0.9700 0.2234 0.1058 0.066 Uiso 0.87(2) 1 calc PR B 1
H9B H 1.0621 0.2696 0.0895 0.066 Uiso 0.87(2) 1 calc PR B 1
C9' C 0.862(8) 0.249(3) 0.0894(13) 0.06(2) Uani 0.13(2) 1 d P B 2
H9'1 H 0.7727 0.2467 0.0858 0.066 Uiso 0.13(2) 1 calc PR B 2
H9'2 H 0.8797 0.2203 0.1048 0.066 Uiso 0.13(2) 1 calc PR B 2
C10 C 0.9134(11) 0.3448(5) 0.11905(17) 0.069(3) Uani 1 1 d . . .
H10A H 1.0018 0.3564 0.1206 0.083 Uiso 1 1 calc R . .
H10B H 0.8912 0.3174 0.1344 0.083 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
Au1 C1 1.976(8) . ?
Au1 C1 1.976(8) 2 ?
Au1 Au2 3.307(3) 2 ?
Au2 C2' 1.18(6) 17_665 ?
Au2 C2' 1.94(5) . ?
Au2 C2 2.02(3) . ?
Au2 Au2 3.095(9) 17_665 ?
Mn1 N3 2.205(8) . ?
Mn1 N4 2.235(6) . ?
Mn1 N4 2.235(6) 2_655 ?
Mn1 N1 2.252(7) 2_655 ?
Mn1 N1 2.252(7) . ?
Mn1 O1 2.254(5) 2_655 ?
Mn1 O1 2.254(5) . ?
O1 C9' 1.30(7) . ?
O1 C10 1.397(10) . ?
O1 C9 1.421(11) . ?
O2 H2 0.8501 . ?
O3 H3C 0.8498 . ?
O3 H3D 0.8503 . ?
N1 C1 1.134(10) . ?
N2 C2 1.07(2) . ?
N2' Au2 0.37(7) 17_665 ?
N2' C2' 1.15(11) . ?
N3 C3 1.346(8) . ?
N3 C3 1.346(8) 2_655 ?
N4 C6 1.275(9) . ?
N4 C8 1.460(9) . ?
C2' C2' 0.87(8) 17_665 ?
C2' Au2 1.18(6) 17_665 ?
C3 C4 1.383(10) . ?
C3 C6 1.490(10) . ?
C4 C5 1.379(10) . ?
C4 H4 0.9300 . ?
C5 C4 1.379(10) 2_655 ?
C5 H5 0.9300 . ?
C6 C7 1.491(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.523(13) . ?
C8 C9' 1.53(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9592 . ?
C8 H8D 0.9746 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
C10 C10 1.467(19) 2_655 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 177.3(4) . 2 ?
C1 Au1 Au2 102.5(2) . 2 ?
C1 Au1 Au2 78.8(2) 2 2 ?
C2' Au2 C2' 16(5) 17_665 . ?
C2' Au2 C2 162(3) 17_665 . ?
C2' Au2 C2 178(2) . . ?
C2' Au2 Au2 10(3) 17_665 17_665 ?
C2' Au2 Au2 6.1(19) . 17_665 ?
C2 Au2 Au2 171.5(5) . 17_665 ?
N3 Mn1 N4 71.03(15) . . ?
N3 Mn1 N4 71.03(15) . 2_655 ?
N4 Mn1 N4 142.1(3) . 2_655 ?
N3 Mn1 N1 93.17(16) . 2_655 ?
N4 Mn1 N1 88.5(2) . 2_655 ?
N4 Mn1 N1 93.6(2) 2_655 2_655 ?
N3 Mn1 N1 93.17(16) . . ?
N4 Mn1 N1 93.6(2) . . ?
N4 Mn1 N1 88.5(2) 2_655 . ?
N1 Mn1 N1 173.7(3) 2_655 . ?
N3 Mn1 O1 143.49(14) . 2_655 ?
N4 Mn1 O1 145.4(2) . 2_655 ?
N4 Mn1 O1 72.5(2) 2_655 2_655 ?
N1 Mn1 O1 87.0(2) 2_655 2_655 ?
N1 Mn1 O1 87.9(2) . 2_655 ?
N3 Mn1 O1 143.49(14) . . ?
N4 Mn1 O1 72.5(2) . . ?
N4 Mn1 O1 145.4(2) 2_655 . ?
N1 Mn1 O1 87.9(2) 2_655 . ?
N1 Mn1 O1 87.0(2) . . ?
O1 Mn1 O1 73.0(3) 2_655 . ?
C9' O1 C10 135(3) . . ?
C9' O1 C9 53(3) . . ?
C10 O1 C9 115.7(7) . . ?
C9' O1 Mn1 111(3) . . ?
C10 O1 Mn1 113.0(5) . . ?
C9 O1 Mn1 112.8(5) . . ?
H3C O3 H3D 108.3 . . ?
C1 N1 Mn1 164.5(6) . . ?
Au2 N2' C2' 86(10) 17_665 . ?
C3 N3 C3 121.5(9) . 2_655 ?
C3 N3 Mn1 119.3(4) . . ?
C3 N3 Mn1 119.3(4) 2_655 . ?
C6 N4 C8 123.0(6) . . ?
C6 N4 Mn1 120.6(5) . . ?
C8 N4 Mn1 116.4(5) . . ?
N1 C1 Au1 178.3(7) . . ?
N2 C2 Au2 172.4(19) . . ?
C2' C2' N2' 157(10) 17_665 . ?
C2' C2' Au2 142(10) 17_665 17_665 ?
N2' C2' Au2 18(4) . 17_665 ?
C2' C2' Au2 22(8) 17_665 . ?
N2' C2' Au2 172(6) . . ?
Au2 C2' Au2 164(5) 17_665 . ?
N3 C3 C4 120.2(7) . . ?
N3 C3 C6 114.1(6) . . ?
C4 C3 C6 125.7(7) . . ?
C5 C4 C3 119.0(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C4 120.3(11) 2_655 . ?
C4 C5 H5 119.9 2_655 . ?
C4 C5 H5 119.9 . . ?
N4 C6 C3 115.0(6) . . ?
N4 C6 C7 126.0(7) . . ?
C3 C6 C7 118.9(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 109.4(7) . . ?
N4 C8 C9' 104(2) . . ?
C9 C8 C9' 47(3) . . ?
N4 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C9' C8 H8A 144.1 . . ?
N4 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C9' C8 H8B 68.5 . . ?
H8A C8 H8B 108.3 . . ?
N4 C8 H8C 110.6 . . ?
C9 C8 H8C 64.5 . . ?
C9' C8 H8C 109.6 . . ?
H8A C8 H8C 48.0 . . ?
H8B C8 H8C 138.5 . . ?
N4 C8 H8D 111.3 . . ?
C9 C8 H8D 138.2 . . ?
C9' C8 H8D 112.6 . . ?
H8A C8 H8D 64.1 . . ?
H8B C8 H8D 46.5 . . ?
H8C C8 H8D 108.3 . . ?
O1 C9 C8 106.7(8) . . ?
O1 C9 H8C 138.2 . . ?
C8 C9 H8C 38.0 . . ?
O1 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
H8C C9 H9A 104.9 . . ?
O1 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H8C C9 H9B 77.6 . . ?
H9A C9 H9B 108.6 . . ?
O1 C9' C8 113(5) . . ?
O1 C9' H9'1 109.1 . . ?
C8 C9' H9'1 109.1 . . ?
O1 C9' H9'2 109.1 . . ?
C8 C9' H9'2 109.1 . . ?
H9'1 C9' H9'2 107.8 . . ?
O1 C10 C10 110.0(7) . 2_655 ?
O1 C10 H10A 109.7 . . ?
C10 C10 H10A 109.7 2_655 . ?
O1 C10 H10B 109.7 . . ?
C10 C10 H10B 109.7 2_655 . ?
H10A C10 H10B 108.2 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.138


#===END

data_4
_database_code_depnum_ccdc_archive 'CCDC 727365'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H24 Ag2 Mn N7 O3.50'
_chemical_formula_weight         677.13

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'
Mn Mn 0.3368 0.7283 '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           orthorhombic
_symmetry_space_group_name_H-M   Fddd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   10.6783(7)
_cell_length_b                   20.0234(16)
_cell_length_c                   50.001(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10691.0(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5344
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12699
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2373
_reflns_number_gt                1905
_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)+(0.1000P)²+95.0038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2373
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1728
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.3750 0.3750 0.060151(12) 0.0595(3) Uani 1 2 d S . .
Ag2 Ag 0.4777(3) 0.5087(2) 0.02927(11) 0.0911(10) Uani 0.50 1 d P . .
Mn1 Mn 0.8750 0.3750 0.059272(19) 0.0383(3) Uani 1 2 d S . .
O1 O 0.8951(4) 0.3083(2) 0.09551(8) 0.0581(10) Uani 1 1 d . . .
O2 O 0.1250 0.1250 0.1250 0.275(17) Uani 1 4 d S . .
H2 H 0.0722 0.1054 0.1151 0.330 Uiso 0.50 1 d PR . .
O3 O 0.167(2) 0.5486(12) 0.1057(5) 0.224(11) Uani 0.50 1 d P . .
H3C H 0.2433 0.5488 0.1012 0.268 Uiso 0.50 1 d PR . .
H3D H 0.1409 0.5888 0.1058 0.268 Uiso 0.50 1 d PR . .
N1 N 0.6689(5) 0.3558(3) 0.06155(9) 0.0562(12) Uani 1 1 d . . .
N2 N 0.4335(14) 0.5539(6) 0.0895(2) 0.103(4) Uani 0.656(11) 1 d P A 1
N2' N 0.520(5) 0.476(3) -0.0324(11) 0.10(2) Uani 0.344(11) 1 d P . 2
N3 N 0.8750 0.3750 0.01490(12) 0.0422(13) Uani 1 2 d S . .
N4 N 0.9162(4) 0.2711(2) 0.04460(9) 0.0499(10) Uani 1 1 d . . .
C1 C 0.5640(6) 0.3608(3) 0.06125(11) 0.0509(13) Uani 1 1 d . B .
C2 C 0.4444(15) 0.5398(7) 0.0692(4) 0.108(5) Uani 0.656(11) 1 d P A 1
C2' C 0.510(4) 0.4875(18) -0.0095(8) 0.107(18) Uani 0.344(11) 1 d P . 2
C3 C 0.8968(4) 0.3175(3) 0.00201(10) 0.0449(11) Uani 1 1 d . B .
C4 C 0.8979(5) 0.3161(3) -0.02576(12) 0.0579(14) Uani 1 1 d . . .
H4 H 0.9137 0.2765 -0.0349 0.070 Uiso 1 1 calc R B .
C5 C 0.8750 0.3750 -0.03958(18) 0.065(2) Uani 1 2 d S . .
H5 H 0.8750 0.3750 -0.0582 0.078 Uiso 1 2 calc SR . .
C6 C 0.9189(5) 0.2585(3) 0.01983(11) 0.0480(12) Uani 1 1 d . B .
C7 C 0.9396(6) 0.1911(3) 0.00772(13) 0.0660(15) Uani 1 1 d . . .
H7A H 0.9678 0.1607 0.0213 0.099 Uiso 1 1 calc R B .
H7B H 1.0017 0.1943 -0.0061 0.099 Uiso 1 1 calc R . .
H7C H 0.8625 0.1751 0.0002 0.099 Uiso 1 1 calc R . .
C8 C 0.9337(7) 0.2201(3) 0.06514(12) 0.0649(16) Uani 1 1 d . B .
H8A H 0.9960 0.1880 0.0593 0.078 Uiso 0.761(18) 1 calc PR B 1
H8B H 0.8556 0.1965 0.0682 0.078 Uiso 0.761(18) 1 calc PR B 1
H8C H 1.0213 0.2152 0.0695 0.078 Uiso 0.239(18) 1 d PR B 2
H8D H 0.9019 0.1772 0.0592 0.078 Uiso 0.239(18) 1 d PR B 2
C9 C 0.9767(9) 0.2535(4) 0.09103(16) 0.065(3) Uani 0.761(18) 1 d P B 1
H9A H 0.9722 0.2223 0.1058 0.078 Uiso 0.761(18) 1 calc PR B 1
H9B H 1.0625 0.2689 0.0893 0.078 Uiso 0.761(18) 1 calc PR B 1
C9' C 0.859(3) 0.2453(13) 0.0898(5) 0.065(9) Uani 0.239(18) 1 d P B 2
H9'1 H 0.7701 0.2444 0.0859 0.079 Uiso 0.239(18) 1 calc PR B 2
H9'2 H 0.8749 0.2165 0.1050 0.079 Uiso 0.239(18) 1 calc PR B 2
C10 C 0.9086(11) 0.3453(4) 0.11938(14) 0.094(3) Uani 1 1 d . . .
H10A H 0.8809 0.3181 0.1343 0.113 Uiso 1 1 calc R . .
H10B H 0.9966 0.3553 0.1221 0.113 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 C1 2.039(6) 2 ?
Ag1 C1 2.039(6) . ?
Ag1 Ag2 3.279(4) 2 ?
Ag2 C2' 1.00(4) 17_665 ?
Ag2 C2' 2.01(4) . ?
Ag2 C2 2.12(2) . ?
Ag2 Ag2 2.986(11) 17_665 ?
Mn1 N3 2.219(6) . ?
Mn1 N1 2.237(5) 2_655 ?
Mn1 N1 2.237(5) . ?
Mn1 N4 2.250(4) 2_655 ?
Mn1 N4 2.250(4) . ?
Mn1 O1 2.261(4) . ?
Mn1 O1 2.261(4) 2_655 ?
O1 C9' 1.35(3) . ?
O1 C10 1.412(9) . ?
O1 C9 1.418(9) . ?
O2 H2 0.8476 . ?
O3 H3C 0.8455 . ?
O3 H3D 0.8514 . ?
N1 C1 1.125(9) . ?
N2 C2 1.06(2) . ?
N2' Ag2 0.34(7) 17_665 ?
N2' C2' 1.17(7) . ?
N3 C3 1.340(6) 2_655 ?
N3 C3 1.340(6) . ?
N4 C6 1.264(7) . ?
N4 C8 1.460(7) . ?
C2' Ag2 1.00(4) 17_665 ?
C2' C2' 1.10(8) 17_665 ?
C3 C4 1.389(8) . ?
C3 C6 1.498(7) . ?
C4 C5 1.389(8) . ?
C4 H4 0.9300 . ?
C5 C4 1.389(8) 2_655 ?
C5 H5 0.9300 . ?
C6 C7 1.495(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.528(11) . ?
C8 C9' 1.55(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9649 . ?
C8 H8D 0.9710 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
C10 C10 1.389(16) 2_655 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C1 176.9(3) 2 . ?
C1 Ag1 Ag2 78.19(17) 2 2 ?
C1 Ag1 Ag2 103.29(17) . 2 ?
C2' Ag2 C2' 17(3) 17_665 . ?
C2' Ag2 C2 158(2) 17_665 . ?
C2' Ag2 C2 175.1(10) . . ?
C2' Ag2 Ag2 11(2) 17_665 17_665 ?
C2' Ag2 Ag2 5.5(10) . 17_665 ?
C2 Ag2 Ag2 169.6(4) . 17_665 ?
N3 Mn1 N1 92.92(12) . 2_655 ?
N3 Mn1 N1 92.92(12) . . ?
N1 Mn1 N1 174.2(2) 2_655 . ?
N3 Mn1 N4 70.96(11) . 2_655 ?
N1 Mn1 N4 92.88(18) 2_655 2_655 ?
N1 Mn1 N4 89.02(18) . 2_655 ?
N3 Mn1 N4 70.96(11) . . ?
N1 Mn1 N4 89.03(18) 2_655 . ?
N1 Mn1 N4 92.88(18) . . ?
N4 Mn1 N4 141.9(2) 2_655 . ?
N3 Mn1 O1 143.25(10) . . ?
N1 Mn1 O1 88.11(16) 2_655 . ?
N1 Mn1 O1 87.21(16) . . ?
N4 Mn1 O1 145.72(15) 2_655 . ?
N4 Mn1 O1 72.32(15) . . ?
N3 Mn1 O1 143.25(10) . 2_655 ?
N1 Mn1 O1 87.21(16) 2_655 2_655 ?
N1 Mn1 O1 88.11(16) . 2_655 ?
N4 Mn1 O1 72.32(15) 2_655 2_655 ?
N4 Mn1 O1 145.72(15) . 2_655 ?
O1 Mn1 O1 73.5(2) . 2_655 ?
C9' O1 C10 134.4(12) . . ?
C9' O1 C9 54.5(13) . . ?
C10 O1 C9 118.4(6) . . ?
C9' O1 Mn1 110.8(11) . . ?
C10 O1 Mn1 112.1(4) . . ?
C9 O1 Mn1 112.9(4) . . ?
H3C O3 H3D 108.2 . . ?
C1 N1 Mn1 164.6(5) . . ?
Ag2 N2' C2' 52(9) 17_665 . ?
C3 N3 C3 122.5(6) 2_655 . ?
C3 N3 Mn1 118.7(3) 2_655 . ?
C3 N3 Mn1 118.7(3) . . ?
C6 N4 C8 123.2(4) . . ?
C6 N4 Mn1 120.6(3) . . ?
C8 N4 Mn1 116.2(3) . . ?
N1 C1 Ag1 177.0(5) . . ?
N2 C2 Ag2 176.2(16) . . ?
Ag2 C2' C2' 148(5) 17_665 17_665 ?
Ag2 C2' N2' 15(3) 17_665 . ?
C2' C2' N2' 163(6) 17_665 . ?
Ag2 C2' Ag2 163(3) 17_665 . ?
C2' C2' Ag2 15(3) 17_665 . ?
N2' C2' Ag2 175(4) . . ?
N3 C3 C4 120.0(5) . . ?
N3 C3 C6 114.8(5) . . ?
C4 C3 C6 125.3(5) . . ?
C3 C4 C5 118.6(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C4 120.3(8) . 2_655 ?
C4 C5 H5 119.8 . . ?
C4 C5 H5 119.8 2_655 . ?
N4 C6 C7 125.5(5) . . ?
N4 C6 C3 115.0(4) . . ?
C7 C6 C3 119.6(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 109.2(5) . . ?
N4 C8 C9' 105.3(10) . . ?
C9 C8 C9' 48.6(12) . . ?
N4 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C9' C8 H8A 143.8 . . ?
N4 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C9' C8 H8B 66.0 . . ?
H8A C8 H8B 108.3 . . ?
N4 C8 H8C 110.7 . . ?
C9 C8 H8C 64.0 . . ?
C9' C8 H8C 110.6 . . ?
H8A C8 H8C 48.4 . . ?
H8B C8 H8C 138.5 . . ?
N4 C8 H8D 111.0 . . ?
C9 C8 H8D 138.9 . . ?
C9' C8 H8D 110.7 . . ?
H8A C8 H8D 63.9 . . ?
H8B C8 H8D 46.9 . . ?
H8C C8 H8D 108.6 . . ?
O1 C9 C8 106.7(6) . . ?
O1 C9 H8C 138.6 . . ?
C8 C9 H8C 38.1 . . ?
O1 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
H8C C9 H9A 104.4 . . ?
O1 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H8C C9 H9B 77.6 . . ?
H9A C9 H9B 108.6 . . ?
O1 C9' C8 109(2) . . ?
O1 C9' H9'1 109.9 . . ?
C8 C9' H9'1 109.9 . . ?
O1 C9' H9'2 109.9 . . ?
C8 C9' H9'2 109.9 . . ?
H9'1 C9' H9'2 108.3 . . ?
C10 C10 O1 113.4(6) 2_655 . ?
C10 C10 H10A 108.9 2_655 . ?
O1 C10 H10A 108.9 . . ?
C10 C10 H10B 108.9 2_655 . ?
O1 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.107

