# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C72N12H48Fe2Ag3I7
_database_code_depnum_ccdc_archive 'CCDC 1418706'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
#================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H48 Ag3 Fe2 I7 N12'
_chemical_formula_weight         2404.83

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 262.1 17.8
2 0.000 0.000 0.500 262.1 18.3
3 0.333 0.667 0.167 258.8 18.5
4 0.333 0.667 0.667 258.9 18.1
5 0.667 0.333 0.333 258.9 18.1
6 0.667 0.333 0.833 258.8 18.5

_cell_length_a                   15.1612(16)
_cell_length_b                   15.1612(16)
_cell_length_c                   58.187(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11583(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6768
_exptl_absorpt_coefficient_mu    3.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_T_max  0.5126
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28574
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         27.47
_reflns_number_total             2933
_reflns_number_gt                2702
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1002P)²+59.0139P] 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     SHELXL
_refine_ls_extinction_coef       0
_refine_ls_number_reflns         2933
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
I1 I 1.3333 0.6667 -0.0833 0.0463(2) Uani 1 6 d S . .
I2 I 1.16888(4) 0.30830(3) -0.065614(7) 0.0659(2) Uani 1 1 d . . .
Fe1 Fe 0.6667 0.3333 -0.010943(15) 0.0240(2) Uani 1 3 d S . .
Ag1 Ag 1.3333 0.47704(5) -0.0833 0.0668(2) Uani 1 2 d S . .
N2 N 0.7407(2) 0.2803(2) -0.02908(6) 0.0284(6) Uani 1 1 d . . .
N1 N 0.6072(2) 0.3989(2) 0.00817(5) 0.0279(6) Uani 1 1 d . . .
C4 C 0.8923(3) 0.2644(3) -0.02720(7) 0.0377(8) Uani 1 1 d . . .
C5 C 0.8293(3) 0.2989(3) -0.01875(6) 0.0297(7) Uani 1 1 d . . .
C12 C 0.6409(3) 0.4971(3) 0.00164(6) 0.0294(7) Uani 1 1 d . . .
C1 C 0.7153(3) 0.2284(3) -0.04859(7) 0.0362(8) Uani 1 1 d . . .
H1 H 0.6554 0.2154 -0.0559 0.043 Uiso 1 1 calc . . .
C2 C 0.7747(4) 0.1924(4) -0.05860(8) 0.0452(10) Uani 1 1 d . . .
H2 H 0.7545 0.1567 -0.0724 0.054 Uiso 1 1 calc . . .
C11 C 0.6189(3) 0.5639(3) 0.01387(7) 0.0358(8) Uani 1 1 d . . .
C8 C 0.5478(3) 0.3641(3) 0.02666(6) 0.0333(8) Uani 1 1 d . . .
H8 H 0.5231 0.2968 0.0311 0.040 Uiso 1 1 calc . . .
C9 C 0.5211(3) 0.4251(4) 0.03966(7) 0.0405(9) Uani 1 1 d . . .
H9 H 0.4786 0.3980 0.0524 0.049 Uiso 1 1 calc . . .
C10 C 0.5575(4) 0.5246(4) 0.03365(8) 0.0419(10) Uani 1 1 d . . .
H10 H 0.5419 0.5660 0.0425 0.050 Uiso 1 1 calc . . .
C3 C 0.8633(4) 0.2096(4) -0.04812(9) 0.0487(11) Uani 1 1 d . . .
H3 H 0.9032 0.1856 -0.0547 0.058 Uiso 1 1 calc . . .
C7 C 0.6603(4) 0.6657(4) 0.00529(8) 0.0465(10) Uani 1 1 d . . .
H7 H 0.6496 0.7122 0.0135 0.056 Uiso 1 1 calc . . .
C6 C 0.9812(4) 0.2857(4) -0.01433(9) 0.0482(11) Uani 1 1 d . . .
H6 H 1.0233 0.2617 -0.0196 0.058 Uiso 1 1 calc . . .


_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
I1 Ag1 2.8749(8) 3_775 ?
I1 Ag1 2.8750(8) 2_755 ?
I1 Ag1 2.8750(8) . ?
I2 Ag1 2.7287(6) . ?
Fe1 N2 1.980(3) . ?
Fe1 N2 1.980(3) 3_665 ?
Fe1 N2 1.980(3) 2_655 ?
Fe1 N1 1.983(3) . ?
Fe1 N1 1.983(3) 3_665 ?
Fe1 N1 1.983(3) 2_655 ?
Ag1 I2 2.7285(6) 12_764 ?
N2 C1 1.325(5) . ?
N2 C5 1.366(5) . ?
N1 C8 1.331(5) . ?
N1 C12 1.364(5) . ?
C4 C5 1.390(5) . ?
C4 C3 1.414(7) . ?
C4 C6 1.431(7) . ?
C5 C12 1.426(5) 3_665 ?
C12 C11 1.408(5) . ?
C12 C5 1.426(5) 2_655 ?
C1 C2 1.393(6) . ?
C2 C3 1.376(7) . ?
C11 C10 1.411(6) . ?
C11 C7 1.435(6) . ?
C8 C9 1.403(6) . ?
C9 C10 1.366(7) . ?
C7 C6 1.344(8) 2_655 ?
C6 C7 1.344(7) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag1 I1 Ag1 120.0 3_775 2_755 ?
Ag1 I1 Ag1 120.0 3_775 . ?
Ag1 I1 Ag1 120.0 2_755 . ?
N2 Fe1 N2 94.24(13) . 3_665 ?
N2 Fe1 N2 94.24(13) . 2_655 ?
N2 Fe1 N2 94.24(13) 3_665 2_655 ?
N2 Fe1 N1 173.79(13) . . ?
N2 Fe1 N1 91.47(13) 3_665 . ?
N2 Fe1 N1 82.91(13) 2_655 . ?
N2 Fe1 N1 82.91(13) . 3_665 ?
N2 Fe1 N1 173.79(13) 3_665 3_665 ?
N2 Fe1 N1 91.47(13) 2_655 3_665 ?
N1 Fe1 N1 91.63(13) . 3_665 ?
N2 Fe1 N1 91.48(13) . 2_655 ?
N2 Fe1 N1 82.91(13) 3_665 2_655 ?
N2 Fe1 N1 173.79(13) 2_655 2_655 ?
N1 Fe1 N1 91.63(13) . 2_655 ?
N1 Fe1 N1 91.63(13) 3_665 2_655 ?
I2 Ag1 I2 122.54(3) 12_764 . ?
I2 Ag1 I1 118.729(17) 12_764 . ?
I2 Ag1 I1 118.729(17) . . ?
C1 N2 C5 117.6(3) . . ?
C1 N2 Fe1 130.0(3) . . ?
C5 N2 Fe1 112.3(2) . . ?
C8 N1 C12 117.9(3) . . ?
C8 N1 Fe1 129.9(3) . . ?
C12 N1 Fe1 112.0(2) . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C6 118.5(4) . . ?
C3 C4 C6 124.4(4) . . ?
N2 C5 C4 123.9(4) . . ?
N2 C5 C12 115.8(3) . 3_665 ?
C4 C5 C12 120.4(4) . 3_665 ?
N1 C12 C11 123.4(4) . . ?
N1 C12 C5 116.3(3) . 2_655 ?
C11 C12 C5 120.4(4) . 2_655 ?
N2 C1 C2 122.6(4) . . ?
C3 C2 C1 120.1(4) . . ?
C12 C11 C10 116.9(4) . . ?
C12 C11 C7 117.7(4) . . ?
C10 C11 C7 125.4(4) . . ?
N1 C8 C9 122.4(4) . . ?
C10 C9 C8 120.0(4) . . ?
C9 C10 C11 119.5(4) . . ?
C2 C3 C4 118.8(4) . . ?
C6 C7 C11 121.5(4) 2_655 . ?
C7 C6 C4 121.4(4) 3_665 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.882
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.120
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C72N12H48Mn2Ag3I7
_database_code_depnum_ccdc_archive 'CCDC 1418709'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
#================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H48 Ag3 I7 Mn2 N12'
_chemical_formula_weight         2403.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 263.9 1.9
2 0.000 0.000 0.500 263.8 2.0
3 0.333 0.667 0.167 260.9 2.1
4 0.333 0.667 0.667 260.8 2.1
5 0.667 0.333 0.333 260.8 2.1
6 0.667 0.333 0.833 260.9 2.1

_cell_length_a                   15.1789(4)
_cell_length_b                   15.1789(4)
_cell_length_c                   58.192(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11611.1(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6755
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5401
_exptl_absorpt_correction_T_max  0.5740
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25579
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2959
_reflns_number_gt                2688
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0757P)²+157.5132P] 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     SHELXL
_refine_ls_extinction_coef       0
_refine_ls_number_reflns         2959
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.3333 0.6667 0.010938(18) 0.0225(2) Uani 1 3 d S . .
N2 N 0.2595(3) 0.5401(3) 0.02904(7) 0.0295(8) Uani 1 1 d . . .
N1 N 0.2086(3) 0.6013(3) -0.00822(6) 0.0292(8) Uani 1 1 d . . .
C5 C 0.0187(4) 0.3053(4) 0.01446(10) 0.0490(13) Uani 1 1 d . . .
H5 H -0.0238 0.2397 0.0199 0.059 Uiso 1 1 calc . . .
C4 C -0.0052(4) 0.3352(4) -0.00528(10) 0.0468(13) Uani 1 1 d . . .
H4 H -0.0625 0.2891 -0.0135 0.056 Uiso 1 1 calc . . .
C7 C 0.2256(5) 0.4175(5) 0.05854(10) 0.0476(13) Uani 1 1 d . . .
H7 H 0.2457 0.4018 0.0723 0.057 Uiso 1 1 calc . . .
C6 C 0.1376(5) 0.3469(4) 0.04798(11) 0.0505(14) Uani 1 1 d . . .
H6 H 0.0979 0.2829 0.0545 0.061 Uiso 1 1 calc . . .
C2 C 0.0965(4) 0.5749(4) -0.03960(9) 0.0407(11) Uani 1 1 d . . .
H2 H 0.0811 0.6020 -0.0523 0.049 Uiso 1 1 calc . . .
C1 C 0.1837(4) 0.6359(4) -0.02673(8) 0.0351(10) Uani 1 1 d . . .
H1 H 0.2260 0.7031 -0.0312 0.042 Uiso 1 1 calc . . .
C8 C 0.2850(4) 0.5130(4) 0.04851(9) 0.0382(10) Uani 1 1 d . . .
H8 H 0.3450 0.5597 0.0558 0.046 Uiso 1 1 calc . . .
C11 C 0.1442(3) 0.5035(4) -0.00161(8) 0.0310(9) Uani 1 1 d . . .
C12 C 0.1705(3) 0.4695(3) 0.01887(8) 0.0316(9) Uani 1 1 d . . .
C3 C 0.0335(4) 0.4755(5) -0.03357(9) 0.0436(12) Uani 1 1 d . . .
H3 H -0.0234 0.4341 -0.0424 0.052 Uiso 1 1 calc . . .
C10 C 0.1076(4) 0.3722(4) 0.02724(9) 0.0385(11) Uani 1 1 d . . .
C9 C 0.0557(4) 0.4361(4) -0.01377(9) 0.0375(10) Uani 1 1 d . . .
I1 I 0.6667 0.3333 0.0833 0.0472(2) Uani 1 6 d S . .
I2 I 0.30908(4) 0.16906(4) 0.065579(8) 0.0675(2) Uani 1 1 d . . .
Ag1 Ag 0.47722(6) 0.3333 0.0833 0.0681(3) Uani 1 2 d S . .


_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 N2 1.976(4) . ?
Mn1 N2 1.976(4) 3_565 ?
Mn1 N2 1.976(4) 2_665 ?
Mn1 N1 1.983(4) 3_565 ?
Mn1 N1 1.983(4) 2_665 ?
Mn1 N1 1.983(4) . ?
N2 C8 1.327(6) . ?
N2 C12 1.369(6) . ?
N1 C1 1.333(6) . ?
N1 C11 1.362(6) . ?
C5 C4 1.350(9) . ?
C5 C10 1.426(8) . ?
C5 H5 0.9300 . ?
C4 C9 1.424(8) . ?
C4 H4 0.9300 . ?
C7 C6 1.371(9) . ?
C7 C8 1.396(7) . ?
C7 H7 0.9300 . ?
C6 C10 1.409(8) . ?
C6 H6 0.9300 . ?
C2 C3 1.369(8) . ?
C2 C1 1.394(7) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C11 C9 1.406(7) . ?
C11 C12 1.432(7) . ?
C12 C10 1.386(7) . ?
C3 C9 1.414(8) . ?
C3 H3 0.9300 . ?
I1 Ag1 2.8755(9) 2_655 ?
I1 Ag1 2.8755(9) 3_665 ?
I1 Ag1 2.8755(9) . ?
I2 Ag1 2.7267(7) . ?
Ag1 I2 2.7266(7) 18_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mn1 N2 94.24(16) . 3_565 ?
N2 Mn1 N2 94.24(16) . 2_665 ?
N2 Mn1 N2 94.24(16) 3_565 2_665 ?
N2 Mn1 N1 173.74(16) . 3_565 ?
N2 Mn1 N1 82.97(16) 3_565 3_565 ?
N2 Mn1 N1 91.57(15) 2_665 3_565 ?
N2 Mn1 N1 91.56(15) . 2_665 ?
N2 Mn1 N1 173.74(16) 3_565 2_665 ?
N2 Mn1 N1 82.97(16) 2_665 2_665 ?
N1 Mn1 N1 91.48(16) 3_565 2_665 ?
N2 Mn1 N1 82.97(16) . . ?
N2 Mn1 N1 91.56(15) 3_565 . ?
N2 Mn1 N1 173.74(16) 2_665 . ?
N1 Mn1 N1 91.48(16) 3_565 . ?
N1 Mn1 N1 91.48(16) 2_665 . ?
C8 N2 C12 117.0(4) . . ?
C8 N2 Mn1 130.1(3) . . ?
C12 N2 Mn1 112.8(3) . . ?
C1 N1 C11 117.9(4) . . ?
C1 N1 Mn1 130.1(3) . . ?
C11 N1 Mn1 111.8(3) . . ?
C4 C5 C10 121.5(5) . . ?
C4 C5 H5 119.2 . . ?
C10 C5 H5 119.2 . . ?
C5 C4 C9 121.1(5) . . ?
C5 C4 H4 119.4 . . ?
C9 C4 H4 119.4 . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C6 C10 119.5(5) . . ?
C7 C6 H6 120.2 . . ?
C10 C6 H6 120.2 . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
N2 C8 C7 122.8(5) . . ?
N2 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
N1 C11 C9 123.7(4) . . ?
N1 C11 C12 116.7(4) . . ?
C9 C11 C12 119.6(4) . . ?
N2 C12 C10 124.5(4) . . ?
N2 C12 C11 115.0(4) . . ?
C10 C12 C11 120.5(4) . . ?
C2 C3 C9 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C9 C3 H3 120.2 . . ?
C12 C10 C6 116.5(5) . . ?
C12 C10 C5 118.5(5) . . ?
C6 C10 C5 124.9(5) . . ?
C11 C9 C3 116.4(5) . . ?
C11 C9 C4 118.6(5) . . ?
C3 C9 C4 125.0(5) . . ?
Ag1 I1 Ag1 120.0 2_655 3_665 ?
Ag1 I1 Ag1 119.999(1) 2_655 . ?
Ag1 I1 Ag1 120.0 3_665 . ?
I2 Ag1 I2 122.78(4) 18_554 . ?
I2 Ag1 I1 118.61(2) 18_554 . ?
I2 Ag1 I1 118.61(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.133
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C36N6H24MnAg5I7
_database_code_depnum_ccdc_archive 'CCDC 1418710'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Ag5 I7 Mn N6'
_chemical_formula_weight         2023.20

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'
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'
I I -0.4742 1.8119 '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'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 627.7 104.0
2 0.500 0.500 0.500 37.5 5.1

_cell_length_a                   14.7523(14)
_cell_length_b                   14.7794(14)
_cell_length_c                   27.291(3)
_cell_angle_alpha                76.7800(10)
_cell_angle_beta                 86.8430(10)
_cell_angle_gamma                60.3180(10)
_cell_volume                     5020.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3652
_exptl_absorpt_coefficient_mu    6.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3568
_exptl_absorpt_correction_T_max  0.4232
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57677
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.60
_reflns_number_total             22542
_reflns_number_gt                14925
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0786P)²+26.4897P] 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     SHELXL
_refine_ls_extinction_coef       0
_refine_ls_number_reflns         22542
_refine_ls_number_parameters     991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_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
I14 I 0.14554(5) 0.24294(5) 0.33275(2) 0.03799(15) Uani 1 1 d . . .
I13 I -0.51865(5) 0.55928(6) 0.38222(3) 0.04410(17) Uani 1 1 d . . .
I12 I -0.46032(6) 0.76722(6) 0.23441(3) 0.04462(17) Uani 1 1 d . . .
I11 I -0.02370(6) 0.63464(6) 0.28639(3) 0.04651(17) Uani 1 1 d . . .
I10 I -0.65892(6) 0.38260(6) 0.34801(3) 0.05018(19) Uani 1 1 d . . .
I9 I -0.19337(6) 0.43638(6) 0.35061(3) 0.04971(18) Uani 1 1 d . . .
I8 I -0.40584(6) 0.43067(6) 0.23203(3) 0.04970(18) Uani 1 1 d . . .
I7 I -0.71429(6) 0.90133(6) 0.34672(3) 0.05269(19) Uani 1 1 d . . .
I6 I -0.08058(6) 0.40906(7) 0.19743(3) 0.05238(19) Uani 1 1 d . . .
I5 I -0.07093(6) 0.11006(7) 0.28602(3) 0.0552(2) Uani 1 1 d . . .
I4 I 0.22436(8) 0.42527(7) 0.18803(3) 0.0608(2) Uani 1 1 d . . .
I3 I -0.74960(6) 0.70207(7) 0.23321(3) 0.0553(2) Uani 1 1 d . . .
I2 I 0.21849(7) 0.09997(7) 0.18513(3) 0.0627(2) Uani 1 1 d . . .
Ag10 Ag -0.62313(8) 0.73894(8) 0.29202(4) 0.0627(3) Uani 1 1 d . . .
Ag9 Ag -0.57678(8) 0.51024(8) 0.29378(4) 0.0634(3) Uani 1 1 d . . .
I1 I 0.49171(7) 0.07118(8) 0.28003(4) 0.0697(3) Uani 1 1 d . . .
Ag8 Ag -0.03377(8) 0.45163(8) 0.28854(4) 0.0628(3) Uani 1 1 d . . .
Ag7 Ag -0.39069(8) 0.55732(8) 0.29557(4) 0.0607(2) Uani 1 1 d . . .
Ag6 Ag 0.12416(8) 0.09436(9) 0.28350(4) 0.0664(3) Uani 1 1 d . . .
Mn1 Mn 0.17323(10) 0.14377(10) 0.54388(5) 0.0266(3) Uani 1 1 d . . .
Ag5 Ag 0.14083(9) 0.28695(9) 0.22295(4) 0.0648(3) Uani 1 1 d . . .
Ag4 Ag 0.31988(9) 0.26632(9) 0.28377(4) 0.0690(3) Uani 1 1 d . . .
Ag3 Ag -0.18692(10) 0.33192(9) 0.27403(4) 0.0717(3) Uani 1 1 d . . .
Ag2 Ag 0.18860(9) 0.53657(10) 0.26811(4) 0.0725(3) Uani 1 1 d . . .
Ag1 Ag -0.61630(10) 0.96832(11) 0.26518(5) 0.0803(3) Uani 1 1 d . . .
Mn2 Mn -0.34498(14) 0.67943(16) 0.02306(6) 0.0543(5) Uani 1 1 d . . .
N6 N 0.0796(6) 0.3116(6) 0.4958(3) 0.0329(17) Uani 1 1 d . . .
N1 N 0.1085(7) 0.0804(7) 0.4962(3) 0.0371(18) Uani 1 1 d . . .
N4 N 0.2782(6) 0.1748(6) 0.5839(3) 0.0339(17) Uani 1 1 d . . .
N5 N 0.0294(6) 0.2231(6) 0.5844(3) 0.0311(17) Uani 1 1 d . . .
N2 N 0.2316(6) -0.0259(6) 0.5846(3) 0.0319(17) Uani 1 1 d . . .
N3 N 0.3099(6) 0.1113(6) 0.4957(3) 0.0331(17) Uani 1 1 d . . .
C12 C 0.2176(7) -0.0859(8) 0.5565(4) 0.038(2) Uani 1 1 d . . .
C24 C 0.3558(7) 0.1799(7) 0.5564(4) 0.034(2) Uani 1 1 d . . .
N12 N -0.2376(8) 0.6775(8) 0.0810(3) 0.049(2) Uani 1 1 d . . .
C25 C 0.1072(9) 0.3554(8) 0.4532(4) 0.039(2) Uani 1 1 d . . .
H25 H 0.1759 0.3198 0.4443 0.047 Uiso 1 1 calc . . .
N11 N -0.1937(8) 0.6437(8) -0.0140(3) 0.053(2) Uani 1 1 d . . .
C34 C -0.0959(8) 0.4626(8) 0.4791(4) 0.045(3) Uani 1 1 d . . .
C23 C 0.3709(7) 0.1473(7) 0.5091(3) 0.031(2) Uani 1 1 d . . .
C11 C 0.1552(7) -0.0291(8) 0.5099(4) 0.033(2) Uani 1 1 d . . .
N8 N -0.3167(8) 0.5133(9) 0.0569(4) 0.058(3) Uani 1 1 d . . .
C36 C -0.0188(7) 0.3633(7) 0.5097(4) 0.034(2) Uani 1 1 d . . .
C13 C 0.3266(8) 0.0767(9) 0.4531(4) 0.041(2) Uani 1 1 d . . .
H13 H 0.2849 0.0511 0.4443 0.050 Uiso 1 1 calc . . .
C8 C 0.2894(9) -0.0772(9) 0.6284(4) 0.046(3) Uani 1 1 d . . .
H8 H 0.2972 -0.0372 0.6479 0.055 Uiso 1 1 calc . . .
C1 C 0.0490(8) 0.1318(9) 0.4540(4) 0.043(2) Uani 1 1 d . . .
H1 H 0.0180 0.2060 0.4451 0.052 Uiso 1 1 calc . . .
N10 N -0.4924(8) 0.7725(9) 0.0601(3) 0.056(3) Uani 1 1 d . . .
C32 C 0.0054(8) 0.1817(9) 0.6275(4) 0.041(2) Uani 1 1 d . . .
H32 H 0.0571 0.1164 0.6463 0.049 Uiso 1 1 calc . . .
C35 C -0.0459(7) 0.3190(7) 0.5561(4) 0.035(2) Uani 1 1 d . . .
N9 N -0.4295(8) 0.8479(9) -0.0277(4) 0.063(3) Uani 1 1 d . . .
C20 C 0.2631(8) 0.2034(9) 0.6279(4) 0.045(2) Uani 1 1 d . . .
H20 H 0.2114 0.1982 0.6474 0.054 Uiso 1 1 calc . . .
C26 C 0.0368(11) 0.4518(8) 0.4222(4) 0.048(3) Uani 1 1 d . . .
H26 H 0.0580 0.4808 0.3930 0.058 Uiso 1 1 calc . . .
C72 C -0.1460(9) 0.6657(9) 0.0644(4) 0.049(3) Uani 1 1 d . . .
C22 C 0.4179(8) 0.2155(8) 0.5721(4) 0.044(3) Uani 1 1 d . . .
C21 C 0.4500(9) 0.1528(9) 0.4787(5) 0.055(3) Uani 1 1 d . . .
C10 C 0.2638(9) -0.1956(8) 0.5712(4) 0.047(3) Uani 1 1 d . . .
C9 C 0.1400(10) -0.0859(10) 0.4793(5) 0.052(3) Uani 1 1 d . . .
C15 C 0.4649(9) 0.1160(9) 0.4334(4) 0.052(3) Uani 1 1 d . . .
H15 H 0.5158 0.1184 0.4124 0.062 Uiso 1 1 calc . . .
C33 C -0.1477(8) 0.3708(9) 0.5730(5) 0.046(3) Uani 1 1 d . . .
C7 C 0.3378(9) -0.1870(9) 0.6461(5) 0.055(3) Uani 1 1 d . . .
H7 H 0.3783 -0.2200 0.6765 0.066 Uiso 1 1 calc . . .
C6 C 0.3250(9) -0.2481(9) 0.6173(5) 0.060(4) Uani 1 1 d . . .
H6 H 0.3565 -0.3221 0.6285 0.072 Uiso 1 1 calc . . .
C18 C 0.3997(10) 0.2467(10) 0.6165(6) 0.064(4) Uani 1 1 d . . .
H18 H 0.4398 0.2721 0.6272 0.076 Uiso 1 1 calc . . .
C14 C 0.4047(9) 0.0772(10) 0.4210(4) 0.055(3) Uani 1 1 d . . .
H14 H 0.4149 0.0517 0.3919 0.066 Uiso 1 1 calc . . .
C17 C 0.4957(10) 0.2240(11) 0.5394(6) 0.062(4) Uani 1 1 d . . .
H17 H 0.5360 0.2503 0.5490 0.075 Uiso 1 1 calc . . .
C30 C -0.1675(10) 0.3220(12) 0.6200(5) 0.059(3) Uani 1 1 d . . .
H30 H -0.2334 0.3551 0.6323 0.071 Uiso 1 1 calc . . .
C29 C -0.2243(9) 0.4701(11) 0.5391(6) 0.063(4) Uani 1 1 d . . .
H29 H -0.2928 0.5050 0.5483 0.076 Uiso 1 1 calc . . .
C2 C 0.0296(10) 0.0819(12) 0.4218(4) 0.053(3) Uani 1 1 d . . .
H2 H -0.0141 0.1219 0.3926 0.064 Uiso 1 1 calc . . .
C68 C -0.2580(10) 0.6917(10) 0.1274(4) 0.054(3) Uani 1 1 d . . .
H68 H -0.3220 0.7023 0.1392 0.065 Uiso 1 1 calc . . .
C67 C -0.1868(11) 0.6914(10) 0.1592(4) 0.054(3) Uani 1 1 d . . .
H67 H -0.2026 0.6976 0.1921 0.065 Uiso 1 1 calc . . .
C3 C 0.0751(11) -0.0252(13) 0.4339(5) 0.061(4) Uani 1 1 d . . .
H3 H 0.0643 -0.0601 0.4124 0.073 Uiso 1 1 calc . . .
C19 C 0.3227(12) 0.2413(10) 0.6460(5) 0.061(3) Uani 1 1 d . . .
H19 H 0.3105 0.2618 0.6765 0.073 Uiso 1 1 calc . . .
C31 C -0.0927(10) 0.2294(10) 0.6467(4) 0.052(3) Uani 1 1 d . . .
H31 H -0.1055 0.1970 0.6776 0.062 Uiso 1 1 calc . . .
N7 N -0.4044(9) 0.6289(12) -0.0368(4) 0.072(3) Uani 1 1 d . . .
C28 C -0.1998(9) 0.5118(10) 0.4959(6) 0.063(4) Uani 1 1 d . . .
H28 H -0.2515 0.5751 0.4757 0.076 Uiso 1 1 calc . . .
C27 C -0.0640(11) 0.5039(9) 0.4347(5) 0.058(3) Uani 1 1 d . . .
H27 H -0.1122 0.5678 0.4133 0.069 Uiso 1 1 calc . . .
C59 C -0.5313(9) 0.9026(10) -0.0176(5) 0.056(3) Uani 1 1 d . . .
C71 C -0.1230(9) 0.6498(10) 0.0139(4) 0.056(3) Uani 1 1 d . . .
C65 C 0.0216(11) 0.6591(13) 0.0728(6) 0.073(4) Uani 1 1 d . . .
H65 H 0.0712 0.6584 0.0927 0.088 Uiso 1 1 calc . . .
C60 C -0.5627(10) 0.8658(11) 0.0297(5) 0.057(3) Uani 1 1 d . . .
C4 C 0.1950(13) -0.2014(12) 0.4957(6) 0.069(4) Uani 1 1 d . . .
H4 H 0.1902 -0.2405 0.4747 0.082 Uiso 1 1 calc . . .
C16 C 0.5099(9) 0.1947(11) 0.4959(7) 0.072(4) Uani 1 1 d . . .
H16 H 0.5601 0.2012 0.4756 0.086 Uiso 1 1 calc . . .
C69 C -0.0293(10) 0.6428(11) -0.0066(5) 0.061(3) Uani 1 1 d . . .
C70 C -0.0725(10) 0.6708(10) 0.0931(5) 0.058(3) Uani 1 1 d . . .
C62 C -0.0811(12) 0.6160(12) -0.0811(5) 0.073(4) Uani 1 1 d . . .
H62 H -0.0683 0.6026 -0.1132 0.088 Uiso 1 1 calc . . .
C47 C -0.3744(12) 0.5273(18) -0.0263(5) 0.079(5) Uani 1 1 d . . .
C57 C -0.6053(10) 0.9984(12) -0.0522(6) 0.074(4) Uani 1 1 d . . .
C5 C 0.2500(12) -0.2525(10) 0.5376(6) 0.065(4) Uani 1 1 d . . .
H5 H 0.2816 -0.3267 0.5468 0.079 Uiso 1 1 calc . . .
C66 C -0.0978(12) 0.6825(10) 0.1431(5) 0.062(3) Uani 1 1 d . . .
H66 H -0.0515 0.6838 0.1643 0.074 Uiso 1 1 calc . . .
C44 C -0.2754(12) 0.4574(12) 0.1039(5) 0.064(3) Uani 1 1 d . . .
H44 H -0.2684 0.4927 0.1264 0.076 Uiso 1 1 calc . . .
C48 C -0.3280(10) 0.4622(12) 0.0249(5) 0.060(3) Uani 1 1 d . . .
C64 C 0.0412(11) 0.6488(16) 0.0238(6) 0.094(6) Uani 1 1 d . . .
H64 H 0.1018 0.6457 0.0105 0.112 Uiso 1 1 calc . . .
C61 C -0.1718(10) 0.6265(12) -0.0589(5) 0.067(4) Uani 1 1 d . . .
H61 H -0.2195 0.6210 -0.0772 0.081 Uiso 1 1 calc . . .
C55 C -0.6192(16) 0.7988(18) 0.1212(5) 0.085(6) Uani 1 1 d . . .
H55 H -0.6360 0.7761 0.1533 0.103 Uiso 1 1 calc . . .
C49 C -0.3970(10) 0.8841(12) -0.0705(5) 0.074(4) Uani 1 1 d . . .
H49 H -0.3267 0.8465 -0.0768 0.089 Uiso 1 1 calc . . .
C58 C -0.6657(12) 0.9292(14) 0.0411(6) 0.077(4) Uani 1 1 d . . .
C56 C -0.5200(12) 0.7405(14) 0.1047(5) 0.072(4) Uani 1 1 d . . .
H56 H -0.4714 0.6767 0.1259 0.086 Uiso 1 1 calc . . .
C43 C -0.2424(14) 0.3481(14) 0.1206(6) 0.081(4) Uani 1 1 d . . .
H43 H -0.2143 0.3122 0.1535 0.097 Uiso 1 1 calc . . .
C54 C -0.6889(14) 0.8874(17) 0.0898(8) 0.091(5) Uani 1 1 d . . .
H54 H -0.7564 0.9244 0.0999 0.110 Uiso 1 1 calc . . .
C63 C -0.0136(13) 0.6251(14) -0.0561(6) 0.084(5) Uani 1 1 d . . .
H63 H 0.0463 0.6199 -0.0713 0.100 Uiso 1 1 calc . . .
C46 C -0.2964(13) 0.3531(15) 0.0383(6) 0.081(5) Uani 1 1 d . . .
C53 C -0.7389(11) 1.0254(15) 0.0031(8) 0.099(6) Uani 1 1 d . . .
H53 H -0.8082 1.0660 0.0102 0.119 Uiso 1 1 calc . . .
C50 C -0.4647(14) 0.9764(15) -0.1063(6) 0.095(6) Uani 1 1 d . . .
H50 H -0.4399 1.0003 -0.1356 0.115 Uiso 1 1 calc . . .
C51 C -0.5676(15) 1.0302(13) -0.0972(7) 0.091(5) Uani 1 1 d . . .
H51 H -0.6139 1.0894 -0.1215 0.110 Uiso 1 1 calc . . .
C52 C -0.7061(13) 1.0540(14) -0.0409(7) 0.089(5) Uani 1 1 d . . .
H52 H -0.7535 1.1138 -0.0646 0.107 Uiso 1 1 calc . . .
C45 C -0.3836(16) 0.467(2) -0.0590(8) 0.110(7) Uani 1 1 d . . .
C38 C -0.4664(16) 0.636(3) -0.1184(7) 0.128(10) Uani 1 1 d . . .
H38 H -0.5006 0.6779 -0.1497 0.154 Uiso 1 1 calc . . .
C42 C -0.2518(14) 0.2947(14) 0.0882(7) 0.091(5) Uani 1 1 d . . .
H42 H -0.2296 0.2220 0.0985 0.109 Uiso 1 1 calc . . .
C39 C -0.432(2) 0.531(3) -0.1063(10) 0.136(11) Uani 1 1 d . . .
H39 H -0.4403 0.4998 -0.1303 0.164 Uiso 1 1 calc . . .
C37 C -0.4499(13) 0.6827(18) -0.0824(5) 0.102(6) Uani 1 1 d . . .
H37 H -0.4724 0.7556 -0.0914 0.123 Uiso 1 1 calc . . .
C40 C -0.352(2) 0.361(3) -0.0446(12) 0.154(12) Uani 1 1 d . . .
H40 H -0.3606 0.3268 -0.0674 0.185 Uiso 1 1 calc . . .
C41 C -0.309(2) 0.305(2) 0.0016(11) 0.145(10) Uani 1 1 d . . .
H41 H -0.2867 0.2316 0.0103 0.174 Uiso 1 1 calc . . .


_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
I14 Ag5 2.9143(12) . ?
I14 Ag8 2.9214(13) . ?
I14 Ag4 2.9684(13) . ?
I14 Ag6 2.9683(13) . ?
I13 Ag7 2.9397(13) . ?
I13 Ag9 2.9547(13) . ?
I13 Ag10 2.9769(13) . ?
I12 Ag7 2.8512(13) . ?
I12 Ag10 2.9483(13) . ?
I12 Ag1 2.9980(15) . ?
I11 Ag8 2.7687(12) . ?
I11 Ag2 2.7967(14) . ?
I10 Ag9 2.8296(13) . ?
I10 Ag4 2.8451(13) 1_455 ?
I10 Ag2 2.8625(14) 1_455 ?
I9 Ag7 2.8328(13) . ?
I9 Ag3 2.8405(13) . ?
I9 Ag8 2.8939(13) . ?
I8 Ag9 2.8431(13) . ?
I8 Ag7 2.9158(12) . ?
I8 Ag3 2.9746(15) . ?
I7 Ag10 2.8318(13) . ?
I7 Ag1 2.8422(14) . ?
I7 Ag6 2.8746(13) 1_465 ?
I6 Ag5 2.8721(14) . ?
I6 Ag8 2.8965(13) . ?
I6 Ag3 2.9069(14) . ?
I5 Ag6 2.7687(13) . ?
I5 Ag3 2.7930(14) . ?
I4 Ag5 2.8426(14) . ?
I4 Ag2 2.9013(14) . ?
I4 Ag4 2.9412(15) . ?
I3 Ag10 2.8443(13) . ?
I3 Ag9 2.9038(14) . ?
I3 Ag2 2.9611(15) 1_455 ?
I2 Ag5 2.8379(14) . ?
I2 Ag1 2.9058(16) 1_645 ?
I2 Ag6 2.9582(14) . ?
Ag10 Ag9 3.0879(14) . ?
Ag10 Ag7 3.1264(15) . ?
Ag10 Ag1 3.3516(17) . ?
Ag9 Ag7 3.1536(14) . ?
I1 Ag4 2.7604(14) . ?
I1 Ag1 2.7868(16) 1_645 ?
Ag8 Ag5 3.3224(15) . ?
Ag7 Ag3 3.3560(16) . ?
Ag6 I7 2.8746(13) 1_645 ?
Ag6 Ag5 3.0642(15) . ?
Mn1 N4 2.217(7) . ?
Mn1 N2 2.226(7) . ?
Mn1 N5 2.230(7) . ?
Mn1 N1 2.249(8) . ?
Mn1 N3 2.251(8) . ?
Mn1 N6 2.258(8) . ?
Ag5 Ag4 3.0462(15) . ?
Ag4 I10 2.8451(13) 1_655 ?
Ag2 I10 2.8625(14) 1_655 ?
Ag2 I3 2.9612(15) 1_655 ?
Ag1 I1 2.7868(16) 1_465 ?
Ag1 I2 2.9059(16) 1_465 ?
Mn2 N8 2.246(11) . ?
Mn2 N10 2.253(10) . ?
Mn2 N11 2.261(10) . ?
Mn2 N9 2.283(11) . ?
Mn2 N12 2.285(10) . ?
Mn2 N7 2.316(12) . ?
N6 C25 1.343(12) . ?
N6 C36 1.345(12) . ?
N1 C1 1.314(13) . ?
N1 C11 1.372(13) . ?
N4 C20 1.336(13) . ?
N4 C24 1.358(12) . ?
N5 C32 1.312(12) . ?
N5 C35 1.369(12) . ?
N2 C8 1.338(13) . ?
N2 C12 1.388(13) . ?
N3 C13 1.337(12) . ?
N3 C23 1.351(12) . ?
C12 C10 1.377(14) . ?
C12 C11 1.430(15) . ?
C24 C22 1.389(13) . ?
C24 C23 1.446(14) . ?
N12 C68 1.323(13) . ?
N12 C72 1.341(15) . ?
C25 C26 1.379(15) . ?
N11 C61 1.299(15) . ?
N11 C71 1.374(16) . ?
C34 C27 1.396(18) . ?
C34 C36 1.427(14) . ?
C34 C28 1.435(18) . ?
C23 C21 1.419(14) . ?
C11 C9 1.407(14) . ?
N8 C44 1.342(16) . ?
N8 C48 1.344(15) . ?
C36 C35 1.420(14) . ?
C13 C14 1.412(15) . ?
C8 C7 1.381(16) . ?
C1 C2 1.390(15) . ?
N10 C56 1.322(15) . ?
N10 C60 1.349(17) . ?
C32 C31 1.394(16) . ?
C35 C33 1.413(14) . ?
N9 C49 1.339(16) . ?
N9 C59 1.356(15) . ?
C20 C19 1.410(15) . ?
C26 C27 1.360(18) . ?
C72 C70 1.413(17) . ?
C72 C71 1.446(16) . ?
C22 C18 1.359(18) . ?
C22 C17 1.453(18) . ?
C21 C15 1.424(18) . ?
C21 C16 1.45(2) . ?
C10 C6 1.408(18) . ?
C10 C5 1.459(18) . ?
C9 C3 1.425(19) . ?
C9 C4 1.445(19) . ?
C15 C14 1.364(18) . ?
C33 C30 1.414(18) . ?
C33 C29 1.462(18) . ?
C7 C6 1.406(19) . ?
C18 C19 1.38(2) . ?
C17 C16 1.33(2) . ?
C30 C31 1.326(18) . ?
C29 C28 1.32(2) . ?
C2 C3 1.341(19) . ?
C68 C67 1.397(17) . ?
C67 C66 1.314(19) . ?
N7 C47 1.30(2) . ?
N7 C37 1.320(18) . ?
C59 C60 1.426(17) . ?
C59 C57 1.436(19) . ?
C71 C69 1.426(17) . ?
C65 C64 1.38(2) . ?
C65 C70 1.409(19) . ?
C60 C58 1.399(19) . ?
C4 C5 1.28(2) . ?
C69 C64 1.41(2) . ?
C69 C63 1.42(2) . ?
C70 C66 1.420(17) . ?
C62 C63 1.31(2) . ?
C62 C61 1.39(2) . ?
C47 C45 1.45(2) . ?
C47 C48 1.48(2) . ?
C57 C52 1.36(2) . ?
C57 C51 1.40(2) . ?
C44 C43 1.40(2) . ?
C48 C46 1.40(2) . ?
C55 C54 1.33(3) . ?
C55 C56 1.39(2) . ?
C49 C50 1.400(19) . ?
C58 C54 1.43(2) . ?
C58 C53 1.48(2) . ?
C43 C42 1.36(2) . ?
C46 C42 1.43(2) . ?
C46 C41 1.43(2) . ?
C53 C52 1.33(2) . ?
C50 C51 1.36(2) . ?
C45 C40 1.36(4) . ?
C45 C39 1.40(3) . ?
C38 C39 1.33(4) . ?
C38 C37 1.41(3) . ?
C40 C41 1.33(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag5 I14 Ag8 69.41(3) . . ?
Ag5 I14 Ag4 62.36(3) . . ?
Ag8 I14 Ag4 101.06(4) . . ?
Ag5 I14 Ag6 62.78(3) . . ?
Ag8 I14 Ag6 103.66(4) . . ?
Ag4 I14 Ag6 104.64(4) . . ?
Ag7 I13 Ag9 64.69(3) . . ?
Ag7 I13 Ag10 63.79(3) . . ?
Ag9 I13 Ag10 62.74(3) . . ?
Ag7 I12 Ag10 65.22(3) . . ?
Ag7 I12 Ag1 123.85(4) . . ?
Ag10 I12 Ag1 68.61(3) . . ?
Ag8 I11 Ag2 92.66(4) . . ?
Ag9 I10 Ag4 108.96(4) . 1_455 ?
Ag9 I10 Ag2 72.87(4) . 1_455 ?
Ag4 I10 Ag2 73.04(4) 1_455 1_455 ?
Ag7 I9 Ag3 72.53(4) . . ?
Ag7 I9 Ag8 110.27(4) . . ?
Ag3 I9 Ag8 77.09(4) . . ?
Ag9 I8 Ag7 66.39(3) . . ?
Ag9 I8 Ag3 120.88(4) . . ?
Ag7 I8 Ag3 69.46(3) . . ?
Ag10 I7 Ag1 72.41(4) . . ?
Ag10 I7 Ag6 109.39(4) . 1_465 ?
Ag1 I7 Ag6 72.88(4) . 1_465 ?
Ag5 I6 Ag8 70.33(3) . . ?
Ag5 I6 Ag3 109.46(4) . . ?
Ag8 I6 Ag3 76.01(4) . . ?
Ag6 I5 Ag3 96.48(4) . . ?
Ag5 I4 Ag2 103.60(4) . . ?
Ag5 I4 Ag4 63.53(4) . . ?
Ag2 I4 Ag4 71.08(4) . . ?
Ag10 I3 Ag9 64.98(3) . . ?
Ag10 I3 Ag2 124.52(4) . 1_455 ?
Ag9 I3 Ag2 70.39(4) . 1_455 ?
Ag5 I2 Ag1 93.85(4) . 1_645 ?
Ag5 I2 Ag6 63.79(3) . . ?
Ag1 I2 Ag6 70.77(4) 1_645 . ?
I7 Ag10 I3 121.02(4) . . ?
I7 Ag10 I12 106.74(4) . . ?
I3 Ag10 I12 112.64(4) . . ?
I7 Ag10 I13 95.32(4) . . ?
I3 Ag10 I13 111.21(4) . . ?
I12 Ag10 I13 108.16(4) . . ?
I7 Ag10 Ag9 142.87(5) . . ?
I3 Ag10 Ag9 58.44(3) . . ?
I12 Ag10 Ag9 106.32(4) . . ?
I13 Ag10 Ag9 58.28(3) . . ?
I7 Ag10 Ag7 129.53(5) . . ?
I3 Ag10 Ag7 108.87(4) . . ?
I12 Ag10 Ag7 55.89(3) . . ?
I13 Ag10 Ag7 57.53(3) . . ?
Ag9 Ag10 Ag7 60.99(3) . . ?
I7 Ag10 Ag1 53.94(3) . . ?
I3 Ag10 Ag1 122.38(5) . . ?
I12 Ag10 Ag1 56.40(3) . . ?
I13 Ag10 Ag1 126.18(4) . . ?
Ag9 Ag10 Ag1 162.48(5) . . ?
Ag7 Ag10 Ag1 105.59(4) . . ?
I10 Ag9 I8 122.60(4) . . ?
I10 Ag9 I3 107.35(4) . . ?
I8 Ag9 I3 108.31(4) . . ?
I10 Ag9 I13 96.57(4) . . ?
I8 Ag9 I13 111.10(4) . . ?
I3 Ag9 I13 110.17(4) . . ?
I10 Ag9 Ag10 132.44(4) . . ?
I8 Ag9 Ag10 104.73(4) . . ?
I3 Ag9 Ag10 56.58(3) . . ?
I13 Ag9 Ag10 58.98(3) . . ?
I10 Ag9 Ag7 142.86(5) . . ?
I8 Ag9 Ag7 57.91(3) . . ?
I3 Ag9 Ag7 106.62(4) . . ?
I13 Ag9 Ag7 57.42(3) . . ?
Ag10 Ag9 Ag7 60.11(3) . . ?
Ag4 I1 Ag1 97.54(5) . 1_645 ?
I11 Ag8 I9 113.20(4) . . ?
I11 Ag8 I6 121.39(4) . . ?
I9 Ag8 I6 100.25(4) . . ?
I11 Ag8 I14 118.95(4) . . ?
I9 Ag8 I14 99.23(4) . . ?
I6 Ag8 I14 100.10(4) . . ?
I11 Ag8 Ag5 115.24(4) . . ?
I9 Ag8 Ag5 131.54(4) . . ?
I6 Ag8 Ag5 54.49(3) . . ?
I14 Ag8 Ag5 55.20(3) . . ?
I9 Ag7 I12 121.88(4) . . ?
I9 Ag7 I8 108.64(4) . . ?
I12 Ag7 I8 107.29(4) . . ?
I9 Ag7 I13 97.01(4) . . ?
I12 Ag7 I13 111.90(4) . . ?
I8 Ag7 I13 109.48(4) . . ?
I9 Ag7 Ag10 146.19(5) . . ?
I12 Ag7 Ag10 58.89(3) . . ?
I8 Ag7 Ag10 102.05(4) . . ?
I13 Ag7 Ag10 58.68(3) . . ?
I9 Ag7 Ag9 130.89(4) . . ?
I12 Ag7 Ag9 107.03(4) . . ?
I8 Ag7 Ag9 55.70(3) . . ?
I13 Ag7 Ag9 57.89(3) . . ?
Ag10 Ag7 Ag9 58.90(3) . . ?
I9 Ag7 Ag3 53.84(3) . . ?
I12 Ag7 Ag3 125.21(4) . . ?
I8 Ag7 Ag3 56.10(3) . . ?
I13 Ag7 Ag3 122.89(4) . . ?
Ag10 Ag7 Ag3 158.06(4) . . ?
Ag9 Ag7 Ag3 102.01(4) . . ?
I5 Ag6 I7 114.34(4) . 1_645 ?
I5 Ag6 I2 117.95(5) . . ?
I7 Ag6 I2 102.61(4) 1_645 . ?
I5 Ag6 I14 115.24(4) . . ?
I7 Ag6 I14 95.73(4) 1_645 . ?
I2 Ag6 I14 108.10(4) . . ?
I5 Ag6 Ag5 117.89(5) . . ?
I7 Ag6 Ag5 127.53(5) 1_645 . ?
I2 Ag6 Ag5 56.19(3) . . ?
I14 Ag6 Ag5 57.75(3) . . ?
N4 Mn1 N2 98.1(3) . . ?
N4 Mn1 N5 98.7(3) . . ?
N2 Mn1 N5 99.5(3) . . ?
N4 Mn1 N1 164.3(3) . . ?
N2 Mn1 N1 75.5(3) . . ?
N5 Mn1 N1 96.6(3) . . ?
N4 Mn1 N3 74.8(3) . . ?
N2 Mn1 N3 96.2(3) . . ?
N5 Mn1 N3 163.8(3) . . ?
N1 Mn1 N3 91.4(3) . . ?
N4 Mn1 N6 96.4(3) . . ?
N2 Mn1 N6 165.1(3) . . ?
N5 Mn1 N6 74.7(3) . . ?
N1 Mn1 N6 91.3(3) . . ?
N3 Mn1 N6 91.0(3) . . ?
I2 Ag5 I4 118.03(5) . . ?
I2 Ag5 I6 106.84(4) . . ?
I4 Ag5 I6 107.62(4) . . ?
I2 Ag5 I14 113.03(4) . . ?
I4 Ag5 I14 108.90(4) . . ?
I6 Ag5 I14 100.84(4) . . ?
I2 Ag5 Ag4 107.89(5) . . ?
I4 Ag5 Ag4 59.81(4) . . ?
I6 Ag5 Ag4 144.77(5) . . ?
I14 Ag5 Ag4 59.69(3) . . ?
I2 Ag5 Ag6 60.01(4) . . ?
I4 Ag5 Ag6 159.61(5) . . ?
I6 Ag5 Ag6 91.65(4) . . ?
I14 Ag5 Ag6 59.47(3) . . ?
Ag4 Ag5 Ag6 100.51(4) . . ?
I2 Ag5 Ag8 148.80(5) . . ?
I4 Ag5 Ag8 92.81(4) . . ?
I6 Ag5 Ag8 55.18(3) . . ?
I14 Ag5 Ag8 55.40(3) . . ?
Ag4 Ag5 Ag8 91.01(4) . . ?
Ag6 Ag5 Ag8 92.85(4) . . ?
I1 Ag4 I10 117.17(5) . 1_655 ?
I1 Ag4 I4 117.97(5) . . ?
I10 Ag4 I4 104.43(4) 1_655 . ?
I1 Ag4 I14 112.17(4) . . ?
I10 Ag4 I14 97.73(4) 1_655 . ?
I4 Ag4 I14 104.86(4) . . ?
I1 Ag4 Ag5 106.44(5) . . ?
I10 Ag4 Ag5 135.92(5) 1_655 . ?
I4 Ag4 Ag5 56.66(3) . . ?
I14 Ag4 Ag5 57.95(3) . . ?
I5 Ag3 I9 123.12(5) . . ?
I5 Ag3 I6 103.06(4) . . ?
I9 Ag3 I6 101.27(4) . . ?
I5 Ag3 I8 114.19(4) . . ?
I9 Ag3 I8 106.82(4) . . ?
I6 Ag3 I8 106.25(4) . . ?
I5 Ag3 Ag7 153.13(5) . . ?
I9 Ag3 Ag7 53.63(3) . . ?
I6 Ag3 Ag7 103.63(4) . . ?
I8 Ag3 Ag7 54.45(3) . . ?
I11 Ag2 I10 119.67(5) . 1_655 ?
I11 Ag2 I4 109.57(5) . . ?
I10 Ag2 I4 105.02(4) 1_655 . ?
I11 Ag2 I3 109.55(4) . 1_655 ?
I10 Ag2 I3 104.96(4) 1_655 1_655 ?
I4 Ag2 I3 107.38(4) . 1_655 ?
I1 Ag1 I7 119.76(5) 1_465 . ?
I1 Ag1 I2 111.25(5) 1_465 1_465 ?
I7 Ag1 I2 104.75(5) . 1_465 ?
I1 Ag1 I12 106.66(5) 1_465 . ?
I7 Ag1 I12 105.15(5) . . ?
I2 Ag1 I12 108.79(5) 1_465 . ?
I1 Ag1 Ag10 146.25(6) 1_465 . ?
I7 Ag1 Ag10 53.65(3) . . ?
I2 Ag1 Ag10 101.99(5) 1_465 . ?
I12 Ag1 Ag10 54.99(3) . . ?
N8 Mn2 N10 98.9(4) . . ?
N8 Mn2 N11 101.2(4) . . ?
N10 Mn2 N11 157.6(4) . . ?
N8 Mn2 N9 155.7(4) . . ?
N10 Mn2 N9 73.7(4) . . ?
N11 Mn2 N9 91.4(4) . . ?
N8 Mn2 N12 95.8(4) . . ?
N10 Mn2 N12 94.3(3) . . ?
N11 Mn2 N12 74.0(3) . . ?
N9 Mn2 N12 107.7(4) . . ?
N8 Mn2 N7 72.7(4) . . ?
N10 Mn2 N7 102.2(4) . . ?
N11 Mn2 N7 93.1(4) . . ?
N9 Mn2 N7 86.1(5) . . ?
N12 Mn2 N7 161.0(4) . . ?
C25 N6 C36 119.7(8) . . ?
C25 N6 Mn1 127.2(7) . . ?
C36 N6 Mn1 112.4(6) . . ?
C1 N1 C11 118.9(9) . . ?
C1 N1 Mn1 128.0(7) . . ?
C11 N1 Mn1 111.9(6) . . ?
C20 N4 C24 118.3(8) . . ?
C20 N4 Mn1 126.4(7) . . ?
C24 N4 Mn1 114.5(6) . . ?
C32 N5 C35 118.7(8) . . ?
C32 N5 Mn1 127.3(7) . . ?
C35 N5 Mn1 113.3(6) . . ?
C8 N2 C12 118.2(8) . . ?
C8 N2 Mn1 127.5(7) . . ?
C12 N2 Mn1 113.6(6) . . ?
C13 N3 C23 119.1(8) . . ?
C13 N3 Mn1 127.5(7) . . ?
C23 N3 Mn1 112.6(6) . . ?
C10 C12 N2 122.5(10) . . ?
C10 C12 C11 120.4(10) . . ?
N2 C12 C11 117.1(8) . . ?
N4 C24 C22 122.2(10) . . ?
N4 C24 C23 117.0(8) . . ?
C22 C24 C23 120.8(9) . . ?
C68 N12 C72 117.6(11) . . ?
C68 N12 Mn2 127.4(9) . . ?
C72 N12 Mn2 114.9(7) . . ?
N6 C25 C26 121.9(10) . . ?
C61 N11 C71 118.8(11) . . ?
C61 N11 Mn2 127.0(9) . . ?
C71 N11 Mn2 113.9(7) . . ?
C27 C34 C36 116.9(10) . . ?
C27 C34 C28 125.0(11) . . ?
C36 C34 C28 118.0(11) . . ?
N3 C23 C21 122.1(10) . . ?
N3 C23 C24 118.8(8) . . ?
C21 C23 C24 119.1(9) . . ?
N1 C11 C9 120.8(10) . . ?
N1 C11 C12 119.5(8) . . ?
C9 C11 C12 119.6(10) . . ?
C44 N8 C48 118.3(12) . . ?
C44 N8 Mn2 124.9(9) . . ?
C48 N8 Mn2 116.1(9) . . ?
N6 C36 C35 119.3(8) . . ?
N6 C36 C34 121.2(10) . . ?
C35 C36 C34 119.4(9) . . ?
N3 C13 C14 122.8(10) . . ?
N2 C8 C7 123.0(11) . . ?
N1 C1 C2 123.9(11) . . ?
C56 N10 C60 118.6(12) . . ?
C56 N10 Mn2 127.3(10) . . ?
C60 N10 Mn2 113.7(7) . . ?
N5 C32 C31 124.1(11) . . ?
N5 C35 C33 120.2(10) . . ?
N5 C35 C36 118.1(8) . . ?
C33 C35 C36 121.7(10) . . ?
C49 N9 C59 119.5(11) . . ?
C49 N9 Mn2 126.6(8) . . ?
C59 N9 Mn2 111.8(9) . . ?
N4 C20 C19 122.4(11) . . ?
C27 C26 C25 119.4(10) . . ?
N12 C72 C70 123.5(11) . . ?
N12 C72 C71 117.9(11) . . ?
C70 C72 C71 118.6(11) . . ?
C18 C22 C24 118.6(11) . . ?
C18 C22 C17 122.4(11) . . ?
C24 C22 C17 119.0(11) . . ?
C23 C21 C15 117.2(11) . . ?
C23 C21 C16 118.0(13) . . ?
C15 C21 C16 124.8(12) . . ?
C12 C10 C6 118.4(11) . . ?
C12 C10 C5 118.5(12) . . ?
C6 C10 C5 123.1(11) . . ?
C11 C9 C3 117.3(11) . . ?
C11 C9 C4 117.1(12) . . ?
C3 C9 C4 125.5(11) . . ?
C14 C15 C21 120.1(10) . . ?
C35 C33 C30 118.0(11) . . ?
C35 C33 C29 116.4(11) . . ?
C30 C33 C29 125.6(11) . . ?
C8 C7 C6 118.9(11) . . ?
C7 C6 C10 119.1(10) . . ?
C22 C18 C19 121.1(11) . . ?
C15 C14 C13 118.7(11) . . ?
C16 C17 C22 120.6(11) . . ?
C31 C30 C33 120.4(10) . . ?
C28 C29 C33 122.3(11) . . ?
C3 C2 C1 118.6(11) . . ?
N12 C68 C67 122.4(12) . . ?
C66 C67 C68 120.7(11) . . ?
C2 C3 C9 120.4(10) . . ?
C18 C19 C20 117.4(11) . . ?
C30 C31 C32 118.7(11) . . ?
C47 N7 C37 115.4(15) . . ?
C47 N7 Mn2 113.7(9) . . ?
C37 N7 Mn2 130.1(14) . . ?
C29 C28 C34 122.0(11) . . ?
C26 C27 C34 120.7(10) . . ?
N9 C59 C60 118.4(11) . . ?
N9 C59 C57 121.2(12) . . ?
C60 C59 C57 120.3(12) . . ?
N11 C71 C69 121.1(11) . . ?
N11 C71 C72 118.8(11) . . ?
C69 C71 C72 120.0(12) . . ?
C64 C65 C70 121.0(13) . . ?
N10 C60 C58 124.2(13) . . ?
N10 C60 C59 118.6(11) . . ?
C58 C60 C59 117.3(13) . . ?
C5 C4 C9 123.4(11) . . ?
C17 C16 C21 122.5(11) . . ?
C64 C69 C63 125.7(13) . . ?
C64 C69 C71 118.9(12) . . ?
C63 C69 C71 115.3(14) . . ?
C65 C70 C72 120.3(12) . . ?
C65 C70 C66 123.8(13) . . ?
C72 C70 C66 115.9(12) . . ?
C63 C62 C61 119.0(13) . . ?
N7 C47 C45 127.6(18) . . ?
N7 C47 C48 119.0(13) . . ?
C45 C47 C48 113.3(19) . . ?
C52 C57 C51 122.8(16) . . ?
C52 C57 C59 120.5(16) . . ?
C51 C57 C59 116.6(13) . . ?
C4 C5 C10 120.8(11) . . ?
C67 C66 C70 119.8(12) . . ?
N8 C44 C43 122.8(13) . . ?
N8 C48 C46 122.6(13) . . ?
N8 C48 C47 116.3(14) . . ?
C46 C48 C47 121.2(13) . . ?
C65 C64 C69 121.1(12) . . ?
N11 C61 C62 123.6(14) . . ?
C54 C55 C56 118.1(14) . . ?
N9 C49 C50 122.5(13) . . ?
C60 C58 C54 113.2(16) . . ?
C60 C58 C53 119.7(14) . . ?
C54 C58 C53 127.1(16) . . ?
N10 C56 C55 122.4(16) . . ?
C42 C43 C44 119.6(15) . . ?
C55 C54 C58 123.3(15) . . ?
C62 C63 C69 122.0(14) . . ?
C48 C46 C42 118.3(14) . . ?
C48 C46 C41 119.0(19) . . ?
C42 C46 C41 123(2) . . ?
C52 C53 C58 120.3(14) . . ?
C51 C50 C49 118.5(15) . . ?
C50 C51 C57 121.6(14) . . ?
C53 C52 C57 121.8(17) . . ?
C40 C45 C39 124(2) . . ?
C40 C45 C47 124(2) . . ?
C39 C45 C47 112(2) . . ?
C39 C38 C37 118(2) . . ?
C43 C42 C46 118.4(16) . . ?
C38 C39 C45 122(2) . . ?
N7 C37 C38 124(2) . . ?
C41 C40 C45 121(2) . . ?
C40 C41 C46 122(3) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         2.979
_refine_diff_density_min         -1.936
_refine_diff_density_rms         0.213
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C24N4H28Ag7I11
_database_code_depnum_ccdc_archive 'CCDC 1418711'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
#================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H56 Ag14 I22 N8'
_chemical_formula_weight         5046.99

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.3960(14)
_cell_length_b                   18.948(2)
_cell_length_c                   23.015(3)
_cell_angle_alpha                100.4410(10)
_cell_angle_beta                 94.9510(10)
_cell_angle_gamma                100.2270(10)
_cell_volume                     4773.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plane
_exptl_crystal_colour            'orange red'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4448
_exptl_absorpt_coefficient_mu    9.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4362
_exptl_absorpt_correction_T_max  0.6361
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56436
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.66
_reflns_number_total             21694
_reflns_number_gt                15857
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0432P)²+18.7357P] 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     SHELXL
_refine_ls_extinction_coef       0
_refine_ls_number_reflns         21694
_refine_ls_number_parameters     859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.005
_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
I22 I 0.76283(5) 0.38653(3) 0.27081(2) 0.04138(12) Uani 1 1 d . . .
I21 I 0.13369(5) 0.44858(3) 0.21206(3) 0.04213(13) Uani 1 1 d . . .
I20 I 0.64225(5) 1.08492(3) 0.46053(3) 0.04466(14) Uani 1 1 d . . .
I19 I 0.77795(5) 0.45497(3) 0.46311(2) 0.03979(12) Uani 1 1 d . . .
I18 I 0.36269(5) 0.28579(3) 0.23921(2) 0.04653(14) Uani 1 1 d . . .
I17 I 0.70109(5) 0.85061(3) 0.47268(3) 0.04406(13) Uani 1 1 d . . .
I16 I 0.71426(5) 0.95013(3) 0.29296(3) 0.04339(13) Uani 1 1 d . . .
I15 I 1.10797(5) 0.36288(3) 0.38518(2) 0.04077(12) Uani 1 1 d . . .
I14 I 0.79896(5) 0.34475(3) 0.07247(2) 0.04306(13) Uani 1 1 d . . .
I13 I 0.45391(5) 0.09949(3) 0.27969(3) 0.04756(14) Uani 1 1 d . . .
I12 I 0.35717(5) 0.87390(3) 0.35319(3) 0.04672(14) Uani 1 1 d . . .
I11 I -0.02999(5) 0.19647(3) 0.19641(2) 0.04174(13) Uani 1 1 d . . .
I10 I 0.93446(5) 0.78444(3) 0.33494(3) 0.04595(13) Uani 1 1 d . . .
I9 I 0.15156(5) 0.27118(3) 0.04654(2) 0.04571(13) Uani 1 1 d . . .
I8 I 0.54769(5) 0.69984(3) 0.27433(3) 0.04641(14) Uani 1 1 d . . .
I7 I 1.06043(6) 0.60489(3) 0.37702(3) 0.04966(14) Uani 1 1 d . . .
I6 I 0.86157(5) 0.58021(3) 0.18163(3) 0.04972(14) Uani 1 1 d . . .
I5 I 0.25506(6) 0.06178(3) 0.08735(3) 0.05369(16) Uani 1 1 d . . .
I4 I 0.37386(6) -0.13597(3) 0.15420(3) 0.04850(14) Uani 1 1 d . . .
I3 I 0.75880(7) 0.77852(4) 0.13199(3) 0.06074(18) Uani 1 1 d . . .
I2 I 0.48426(5) 0.45832(4) 0.12306(3) 0.06014(18) Uani 1 1 d . . .
Ag14 Ag 0.29333(7) 0.36039(4) 0.15169(4) 0.05744(19) Uani 1 1 d . . .
I1 I 1.06023(6) 0.97612(4) 0.22863(3) 0.06762(19) Uani 1 1 d . . .
Ag13 Ag 0.71083(7) 0.43601(4) 0.16384(3) 0.05206(17) Uani 1 1 d . . .
Ag12 Ag 0.88400(8) 0.86118(4) 0.24262(4) 0.0633(2) Uani 1 1 d . . .
Ag11 Ag 1.01980(7) 0.48732(4) 0.43641(4) 0.0616(2) Uani 1 1 d . . .
Ag10 Ag 0.77181(8) 0.70283(4) 0.22797(4) 0.0618(2) Uani 1 1 d . . .
Ag9 Ag 0.00292(7) 0.31671(4) 0.13420(3) 0.0596(2) Uani 1 1 d . . .
Ag8 Ag 0.52911(7) 0.93554(4) 0.45481(4) 0.0596(2) Uani 1 1 d . . .
Ag7 Ag 0.70616(8) 0.82700(5) 0.34920(4) 0.0685(2) Uani 1 1 d . . .
Ag6A Ag 0.99474(9) 0.34142(5) 0.26890(4) 0.0580(3) Uani 0.847(3) 1 d P . .
Ag6B Ag 1.1113(8) 0.3221(3) 0.2662(3) 0.092(3) Uani 0.153(3) 1 d P . .
Ag5 Ag 0.19809(8) 0.18904(5) 0.14908(4) 0.0748(3) Uani 1 1 d . . .
Ag4 Ag 0.94761(8) 0.51096(5) 0.27425(5) 0.0772(3) Uani 1 1 d . . .
Ag3 Ag 0.28936(8) -0.00207(5) 0.19107(4) 0.0720(2) Uani 1 1 d . . .
Ag2A Ag 0.49662(10) 0.83909(6) 0.25534(5) 0.0595(4) Uani 0.805(3) 1 d P . .
Ag2B Ag 0.5657(6) 0.8216(3) 0.2198(3) 0.087(3) Uani 0.195(3) 1 d P . .
Ag1A Ag 0.51912(11) 1.00515(6) 0.34626(6) 0.0689(5) Uani 0.807(3) 1 d P . .
Ag1B Ag 0.4443(9) 0.9573(5) 0.2830(5) 0.162(6) Uani 0.193(3) 1 d P . .
N6 N 0.4650(5) 0.6903(3) 0.4848(3) 0.0321(14) Uani 1 1 d . . .
N7 N -0.0774(6) 0.2079(3) 0.4374(3) 0.0365(15) Uani 1 1 d . . .
N8 N 0.1049(6) 0.0978(4) 0.3782(3) 0.0371(15) Uani 1 1 d . . .
N5 N 0.6123(6) 0.5865(3) 0.3906(3) 0.0366(15) Uani 1 1 d . . .
N4 N 0.5719(6) 0.1879(4) 0.0986(3) 0.0396(15) Uani 1 1 d . . .
N3 N 0.7776(6) 0.0811(3) 0.0613(3) 0.0398(16) Uani 1 1 d . . .
C18 C 0.5961(7) 0.1326(4) 0.0581(3) 0.0349(17) Uani 1 1 d . . .
C30 C 0.5211(6) 0.6317(4) 0.4781(3) 0.0329(16) Uani 1 1 d . . .
C25 C 0.5124(7) 0.5852(4) 0.4176(3) 0.0325(16) Uani 1 1 d . . .
N1 N 0.8681(7) 0.3054(5) -0.1373(4) 0.060(2) Uani 1 1 d . . .
N2 N 0.6956(7) 0.4073(4) -0.0640(3) 0.0483(18) Uani 1 1 d . . .
C37 C -0.0028(7) 0.0960(4) 0.3993(3) 0.0329(16) Uani 1 1 d . . .
C43 C -0.1397(8) 0.1504(4) 0.3371(4) 0.0391(18) Uani 1 1 d . . .
H43 H -0.1372 0.1137 0.3046 0.047 Uiso 1 1 calc . . .
C42 C -0.0733(7) 0.1539(4) 0.3907(4) 0.0354(17) Uani 1 1 d . . .
C31 C 0.5784(7) 0.6156(5) 0.5273(4) 0.0409(19) Uani 1 1 d . . .
H31 H 0.6182 0.5765 0.5231 0.049 Uiso 1 1 calc . . .
C13 C 0.6683(8) 0.0825(4) 0.0797(4) 0.0407(19) Uani 1 1 d . . .
C6 C 0.7973(9) 0.4134(5) -0.0906(4) 0.046(2) Uani 1 1 d . . .
C36 C 0.4023(8) 0.7111(5) 0.4339(4) 0.050(2) Uani 1 1 d . . .
H36A H 0.3689 0.7533 0.4477 0.074 Uiso 1 1 calc R . .
H36B H 0.3389 0.6712 0.4144 0.074 Uiso 1 1 calc R . .
H36C H 0.4581 0.7224 0.4064 0.074 Uiso 1 1 calc R . .
C34 C 0.4654(8) 0.7311(4) 0.5391(4) 0.0400(19) Uani 1 1 d . . .
H34 H 0.4273 0.7709 0.5431 0.048 Uiso 1 1 calc . . .
C39 C 0.0092(8) -0.0200(4) 0.4239(4) 0.0430(19) Uani 1 1 d . . .
H39 H -0.0239 -0.0600 0.4395 0.052 Uiso 1 1 calc . . .
C38 C -0.0522(7) 0.0371(4) 0.4209(4) 0.0390(18) Uani 1 1 d . . .
H38 H -0.1276 0.0347 0.4339 0.047 Uiso 1 1 calc . . .
C26 C 0.4078(8) 0.5394(5) 0.3923(4) 0.043(2) Uani 1 1 d . . .
H26 H 0.3393 0.5391 0.4114 0.052 Uiso 1 1 calc . . .
C40 C 0.1172(8) -0.0161(5) 0.4038(4) 0.050(2) Uani 1 1 d . . .
H40 H 0.1595 -0.0535 0.4056 0.060 Uiso 1 1 calc . . .
C45 C -0.2105(7) 0.2563(5) 0.3793(4) 0.044(2) Uani 1 1 d . . .
H45 H -0.2552 0.2922 0.3756 0.052 Uiso 1 1 calc . . .
C33 C 0.5217(8) 0.7145(5) 0.5887(4) 0.048(2) Uani 1 1 d . . .
H33 H 0.5212 0.7428 0.6261 0.058 Uiso 1 1 calc . . .
C46 C -0.1454(8) 0.2581(4) 0.4317(4) 0.045(2) Uani 1 1 d . . .
H46 H -0.1476 0.2946 0.4644 0.054 Uiso 1 1 calc . . .
C35 C 0.7270(7) 0.6365(5) 0.4141(5) 0.052(2) Uani 1 1 d . . .
H35A H 0.7197 0.6653 0.4520 0.078 Uiso 1 1 calc R . .
H35B H 0.7476 0.6684 0.3869 0.078 Uiso 1 1 calc R . .
H35C H 0.7887 0.6088 0.4187 0.078 Uiso 1 1 calc R . .
C1 C 0.8066(9) 0.3580(6) -0.1429(4) 0.055(2) Uani 1 1 d . . .
C47 C 0.1611(8) 0.1602(5) 0.3527(5) 0.055(2) Uani 1 1 d . . .
H47A H 0.2365 0.1518 0.3401 0.082 Uiso 1 1 calc R . .
H47B H 0.1744 0.2044 0.3824 0.082 Uiso 1 1 calc R . .
H47C H 0.1088 0.1647 0.3192 0.082 Uiso 1 1 calc R . .
C27 C 0.4031(9) 0.4928(5) 0.3377(4) 0.055(2) Uani 1 1 d . . .
H27 H 0.3320 0.4612 0.3198 0.066 Uiso 1 1 calc . . .
C32 C 0.5779(8) 0.6567(5) 0.5829(4) 0.047(2) Uani 1 1 d . . .
H32 H 0.6157 0.6450 0.6163 0.057 Uiso 1 1 calc . . .
C22 C 0.5007(8) 0.2320(5) 0.0808(5) 0.052(2) Uani 1 1 d . . .
H22 H 0.4844 0.2702 0.1085 0.062 Uiso 1 1 calc . . .
C44 C -0.2101(8) 0.2017(5) 0.3319(4) 0.049(2) Uani 1 1 d . . .
H44 H -0.2571 0.1990 0.2962 0.059 Uiso 1 1 calc . . .
C21 C 0.4527(8) 0.2214(6) 0.0230(5) 0.057(3) Uani 1 1 d . . .
H21 H 0.4036 0.2521 0.0116 0.068 Uiso 1 1 calc . . .
C10 C 0.6817(10) 0.4608(6) -0.0198(4) 0.059(3) Uani 1 1 d . . .
H10 H 0.6125 0.4556 -0.0010 0.071 Uiso 1 1 calc . . .
C29 C 0.6083(9) 0.5412(5) 0.3368(4) 0.051(2) Uani 1 1 d . . .
H29 H 0.6769 0.5422 0.3176 0.061 Uiso 1 1 calc . . .
C7 C 0.8844(9) 0.4751(5) -0.0738(4) 0.057(3) Uani 1 1 d . . .
H7 H 0.9540 0.4798 -0.0923 0.069 Uiso 1 1 calc . . .
C24 C 0.6215(9) 0.2036(5) 0.1614(4) 0.055(2) Uani 1 1 d . . .
H24A H 0.6699 0.1686 0.1683 0.083 Uiso 1 1 calc R . .
H24B H 0.5571 0.2005 0.1857 0.083 Uiso 1 1 calc R . .
H24C H 0.6701 0.2520 0.1715 0.083 Uiso 1 1 calc R . .
C41 C 0.1651(8) 0.0431(5) 0.3805(4) 0.052(2) Uani 1 1 d . . .
H41 H 0.2394 0.0454 0.3663 0.062 Uiso 1 1 calc . . .
C19 C 0.5493(8) 0.1208(5) 0.0000(4) 0.048(2) Uani 1 1 d . . .
H19 H 0.5664 0.0825 -0.0272 0.058 Uiso 1 1 calc . . .
C28 C 0.5048(10) 0.4946(5) 0.3112(4) 0.062(3) Uani 1 1 d . . .
H28 H 0.5037 0.4635 0.2749 0.074 Uiso 1 1 calc . . .
C23 C 0.8314(9) 0.1302(5) 0.0241(4) 0.054(2) Uani 1 1 d . . .
H23A H 0.7775 0.1617 0.0158 0.082 Uiso 1 1 calc R . .
H23B H 0.8458 0.1018 -0.0126 0.082 Uiso 1 1 calc R . .
H23C H 0.9060 0.1593 0.0448 0.082 Uiso 1 1 calc R . .
C14 C 0.6233(9) 0.0347(5) 0.1144(4) 0.056(2) Uani 1 1 d . . .
H14 H 0.5481 0.0351 0.1271 0.067 Uiso 1 1 calc . . .
C20 C 0.4761(9) 0.1656(6) -0.0189(4) 0.058(3) Uani 1 1 d . . .
H20 H 0.4440 0.1582 -0.0585 0.070 Uiso 1 1 calc . . .
C17 C 0.8439(9) 0.0329(5) 0.0773(5) 0.064(3) Uani 1 1 d . . .
H17 H 0.9192 0.0326 0.0646 0.077 Uiso 1 1 calc . . .
C48 C -0.0086(9) 0.2129(6) 0.4959(4) 0.060(3) Uani 1 1 d . . .
H48A H -0.0223 0.2543 0.5234 0.090 Uiso 1 1 calc R . .
H48B H 0.0754 0.2186 0.4917 0.090 Uiso 1 1 calc R . .
H48C H -0.0344 0.1690 0.5104 0.090 Uiso 1 1 calc R . .
C9 C 0.7690(13) 0.5232(6) -0.0021(5) 0.074(3) Uani 1 1 d . . .
H9 H 0.7589 0.5602 0.0285 0.089 Uiso 1 1 calc . . .
C2 C 0.7591(10) 0.3636(6) -0.1998(4) 0.074(4) Uani 1 1 d . . .
H2 H 0.7151 0.3996 -0.2042 0.089 Uiso 1 1 calc . . .
C8 C 0.8686(11) 0.5303(5) -0.0293(5) 0.069(3) Uani 1 1 d . . .
H8 H 0.9272 0.5728 -0.0180 0.082 Uiso 1 1 calc . . .
C16 C 0.8001(13) -0.0149(6) 0.1119(6) 0.082(4) Uani 1 1 d . . .
H16 H 0.8455 -0.0478 0.1226 0.098 Uiso 1 1 calc . . .
C15 C 0.6921(13) -0.0143(6) 0.1303(5) 0.076(3) Uani 1 1 d . . .
H15 H 0.6627 -0.0468 0.1539 0.091 Uiso 1 1 calc . . .
C12 C 0.9204(11) 0.2976(6) -0.0789(5) 0.072(3) Uani 1 1 d . . .
H12A H 0.9032 0.3350 -0.0486 0.108 Uiso 1 1 calc R . .
H12B H 1.0059 0.3024 -0.0782 0.108 Uiso 1 1 calc R . .
H12C H 0.8865 0.2503 -0.0717 0.108 Uiso 1 1 calc R . .
C11 C 0.5966(10) 0.3432(6) -0.0837(5) 0.066(3) Uani 1 1 d . . .
H11A H 0.5328 0.3481 -0.0595 0.099 Uiso 1 1 calc R . .
H11B H 0.6255 0.2995 -0.0798 0.099 Uiso 1 1 calc R . .
H11C H 0.5672 0.3404 -0.1246 0.099 Uiso 1 1 calc R . .
C5 C 0.8846(10) 0.2566(7) -0.1855(6) 0.090(5) Uani 1 1 d . . .
H5 H 0.9253 0.2193 -0.1805 0.108 Uiso 1 1 calc . . .
C3 C 0.7777(13) 0.3160(11) -0.2484(6) 0.114(7) Uani 1 1 d . . .
H3 H 0.7476 0.3194 -0.2865 0.136 Uiso 1 1 calc . . .
C4 C 0.8426(12) 0.2621(11) -0.2402(7) 0.119(7) Uani 1 1 d . . .
H4 H 0.8568 0.2296 -0.2730 0.143 Uiso 1 1 calc . . .


_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
I22 Ag13 2.8413(9) . ?
I22 Ag4 2.8530(11) . ?
I22 Ag6A 2.9200(12) . ?
I21 Ag9 2.8757(10) . ?
I21 Ag6B 2.878(6) 1_455 ?
I21 Ag6A 2.9190(11) 1_455 ?
I21 Ag14 2.9507(9) . ?
I21 Ag4 2.9569(11) 1_455 ?
I20 Ag8 2.8689(10) . ?
I20 Ag1A 2.8876(16) . ?
I20 Ag8 2.9022(10) 2_676 ?
I19 Ag11 2.8598(10) . ?
I19 Ag11 3.0205(11) 2_766 ?
I18 Ag14 2.7990(10) . ?
I18 Ag5 2.8126(11) . ?
I18 Ag6B 3.149(10) 1_455 ?
I17 Ag8 2.7965(9) . ?
I17 Ag7 2.8030(11) . ?
I16 Ag7 2.8576(11) . ?
I16 Ag2B 2.862(5) . ?
I16 Ag1A 2.8927(12) . ?
I16 Ag2A 2.9059(12) . ?
I16 Ag12 2.9601(10) . ?
I16 Ag1B 3.094(9) . ?
I15 Ag6B 2.712(6) . ?
I15 Ag6A 2.7956(11) . ?
I15 Ag11 2.8282(10) . ?
I14 Ag9 2.8010(10) 1_655 ?
I14 Ag13 2.8433(9) . ?
I13 Ag1B 2.693(7) 1_545 ?
I13 Ag1A 2.7136(12) 1_545 ?
I13 Ag3 2.8311(11) . ?
I12 Ag1B 2.596(6) . ?
I12 Ag8 2.8426(10) . ?
I12 Ag1A 2.8603(13) . ?
I12 Ag2A 2.9126(15) . ?
I11 Ag6B 2.765(6) 1_455 ?
I11 Ag9 2.8902(10) . ?
I11 Ag6A 2.8963(11) 1_455 ?
I11 Ag5 2.9198(11) . ?
I10 Ag12 2.8576(10) . ?
I10 Ag7 2.8850(11) . ?
I10 Ag10 2.9500(11) . ?
I9 Ag9 2.8568(10) . ?
I9 Ag14 2.8631(10) . ?
I9 Ag5 3.1116(12) . ?
I8 Ag2B 2.806(5) . ?
I8 Ag10 2.8471(10) . ?
I8 Ag2A 2.9002(13) . ?
I8 Ag7 2.9067(11) . ?
I7 Ag4 2.7482(11) . ?
I7 Ag11 2.8093(10) . ?
I6 Ag10 2.7779(10) . ?
I6 Ag4 2.8873(13) . ?
I6 Ag13 2.8967(10) . ?
I5 Ag5 2.7800(10) . ?
I5 Ag3 2.8929(12) . ?
I4 Ag2A 2.7697(12) 1_545 ?
I4 Ag2B 2.862(5) 1_545 ?
I4 Ag3 2.8832(11) . ?
I4 Ag1B 3.121(13) 1_545 ?
I3 Ag12 2.8471(11) . ?
I3 Ag10 2.8507(10) . ?
I3 Ag2B 3.225(9) . ?
I2 Ag13 2.7999(10) . ?
I2 Ag14 2.8051(10) . ?
Ag14 Ag5 3.2235(13) . ?
Ag14 Ag9 3.2368(12) . ?
I1 Ag12 2.7734(11) . ?
I1 Ag3 2.8057(11) 1_665 ?
Ag12 Ag10 2.9913(12) . ?
Ag11 Ag11 2.9658(17) 2_766 ?
Ag11 I19 3.0206(11) 2_766 ?
Ag9 I14 2.8010(10) 1_455 ?
Ag9 Ag6A 3.0624(12) 1_455 ?
Ag9 Ag6B 3.156(6) 1_455 ?
Ag8 I20 2.9021(10) 2_676 ?
Ag8 Ag1A 3.0320(14) . ?
Ag8 Ag8 3.1155(16) 2_676 ?
Ag7 Ag2A 3.1471(13) . ?
Ag7 Ag2B 3.234(5) . ?
Ag6A Ag6B 1.443(9) . ?
Ag6A I11 2.8964(11) 1_655 ?
Ag6A I21 2.9189(11) 1_655 ?
Ag6A Ag9 3.0624(12) 1_655 ?
Ag6A Ag4 3.3323(14) . ?
Ag6B I11 2.765(6) 1_655 ?
Ag6B I21 2.878(6) 1_655 ?
Ag6B I18 3.149(10) 1_655 ?
Ag6B Ag9 3.156(6) 1_655 ?
Ag4 I21 2.9570(11) 1_655 ?
Ag3 I1 2.8057(11) 1_445 ?
Ag3 Ag1B 2.935(11) 1_545 ?
Ag2A Ag2B 1.227(8) . ?
Ag2A Ag1B 2.408(8) . ?
Ag2A I4 2.7697(12) 1_565 ?
Ag2B I4 2.863(5) 1_565 ?
Ag2B Ag1B 3.300(11) . ?
Ag1A Ag1B 1.644(13) . ?
Ag1A I13 2.7136(12) 1_565 ?
Ag1B I13 2.693(7) 1_565 ?
Ag1B Ag3 2.935(11) 1_565 ?
Ag1B I4 3.121(13) 1_565 ?
N6 C34 1.343(10) . ?
N6 C30 1.369(9) . ?
N6 C36 1.470(10) . ?
N7 C46 1.346(10) . ?
N7 C42 1.352(10) . ?
N7 C48 1.477(10) . ?
N8 C41 1.347(10) . ?
N8 C37 1.356(9) . ?
N8 C47 1.483(11) . ?
N5 C25 1.343(9) . ?
N5 C29 1.365(11) . ?
N5 C35 1.467(10) . ?
N4 C22 1.354(11) . ?
N4 C18 1.355(10) . ?
N4 C24 1.462(11) . ?
N3 C13 1.353(10) . ?
N3 C17 1.362(11) . ?
N3 C23 1.466(11) . ?
C18 C19 1.359(11) . ?
C18 C13 1.485(11) . ?
C30 C31 1.369(11) . ?
C30 C25 1.490(10) . ?
C25 C26 1.358(11) . ?
N1 C1 1.334(13) . ?
N1 C5 1.360(13) . ?
N1 C12 1.465(13) . ?
N2 C10 1.340(11) . ?
N2 C6 1.354(11) . ?
N2 C11 1.476(12) . ?
C37 C38 1.355(11) . ?
C37 C42 1.501(10) . ?
C43 C42 1.376(11) . ?
C43 C44 1.381(12) . ?
C31 C32 1.373(11) . ?
C13 C14 1.374(11) . ?
C6 C7 1.364(12) . ?
C6 C1 1.471(13) . ?
C34 C33 1.374(12) . ?
C39 C40 1.346(12) . ?
C39 C38 1.399(11) . ?
C26 C27 1.389(12) . ?
C40 C41 1.377(13) . ?
C45 C46 1.353(12) . ?
C45 C44 1.361(13) . ?
C33 C32 1.355(12) . ?
C1 C2 1.403(13) . ?
C27 C28 1.353(14) . ?
C22 C21 1.359(14) . ?
C21 C20 1.375(14) . ?
C10 C9 1.376(16) . ?
C29 C28 1.355(14) . ?
C7 C8 1.374(15) . ?
C19 C20 1.389(13) . ?
C14 C15 1.394(15) . ?
C17 C16 1.369(16) . ?
C9 C8 1.341(17) . ?
C2 C3 1.362(19) . ?
C16 C15 1.338(18) . ?
C5 C4 1.34(2) . ?
C3 C4 1.39(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
Ag13 I22 Ag4 74.58(3) . . ?
Ag13 I22 Ag6A 108.29(3) . . ?
Ag4 I22 Ag6A 70.50(3) . . ?
Ag9 I21 Ag6B 66.54(12) . 1_455 ?
Ag9 I21 Ag6A 63.80(3) . 1_455 ?
Ag6B I21 Ag6A 28.81(19) 1_455 1_455 ?
Ag9 I21 Ag14 67.48(3) . . ?
Ag6B I21 Ag14 75.99(18) 1_455 . ?
Ag6A I21 Ag14 100.90(3) 1_455 . ?
Ag9 I21 Ag4 104.28(3) . 1_455 ?
Ag6B I21 Ag4 95.01(18) 1_455 1_455 ?
Ag6A I21 Ag4 69.10(3) 1_455 1_455 ?
Ag14 I21 Ag4 169.56(3) . 1_455 ?
Ag8 I20 Ag1A 63.56(3) . . ?
Ag8 I20 Ag8 65.34(3) . 2_676 ?
Ag1A I20 Ag8 105.77(3) . 2_676 ?
Ag11 I19 Ag11 60.50(3) . 2_766 ?
Ag14 I18 Ag5 70.12(3) . . ?
Ag14 I18 Ag6B 73.95(11) . 1_455 ?
Ag5 I18 Ag6B 75.80(11) . 1_455 ?
Ag8 I17 Ag7 86.49(3) . . ?
Ag7 I16 Ag2B 68.86(10) . . ?
Ag7 I16 Ag1A 97.03(3) . . ?
Ag2B I16 Ag1A 95.34(17) . . ?
Ag7 I16 Ag2A 66.18(3) . . ?
Ag2B I16 Ag2A 24.54(16) . . ?
Ag1A I16 Ag2A 71.87(4) . . ?
Ag7 I16 Ag12 71.33(3) . . ?
Ag2B I16 Ag12 74.98(17) . . ?
Ag1A I16 Ag12 166.83(3) . . ?
Ag2A I16 Ag12 97.20(4) . . ?
Ag7 I16 Ag1B 99.03(11) . . ?
Ag2B I16 Ag1B 67.2(3) . . ?
Ag1A I16 Ag1B 31.7(2) . . ?
Ag2A I16 Ag1B 47.19(19) . . ?
Ag12 I16 Ag1B 141.7(2) . . ?
Ag6B I15 Ag6A 30.3(2) . . ?
Ag6B I15 Ag11 122.74(17) . . ?
Ag6A I15 Ag11 98.88(3) . . ?
Ag9 I14 Ag13 101.70(3) 1_655 . ?
Ag1B I13 Ag1A 35.4(3) 1_545 1_545 ?
Ag1B I13 Ag3 64.1(3) 1_545 . ?
Ag1A I13 Ag3 98.74(4) 1_545 . ?
Ag1B I12 Ag8 97.8(3) . . ?
Ag1B I12 Ag1A 34.6(3) . . ?
Ag8 I12 Ag1A 64.23(3) . . ?
Ag1B I12 Ag2A 51.45(19) . . ?
Ag8 I12 Ag2A 105.46(3) . . ?
Ag1A I12 Ag2A 72.23(3) . . ?
Ag6B I11 Ag9 67.81(13) 1_455 . ?
Ag6B I11 Ag6A 29.41(19) 1_455 1_455 ?
Ag9 I11 Ag6A 63.91(3) . 1_455 ?
Ag6B I11 Ag5 80.41(19) 1_455 . ?
Ag9 I11 Ag5 76.70(3) . . ?
Ag6A I11 Ag5 107.16(3) 1_455 . ?
Ag12 I10 Ag7 72.43(3) . . ?
Ag12 I10 Ag10 61.98(3) . . ?
Ag7 I10 Ag10 74.53(3) . . ?
Ag9 I9 Ag14 68.93(3) . . ?
Ag9 I9 Ag5 74.18(3) . . ?
Ag14 I9 Ag5 65.15(3) . . ?
Ag2B I8 Ag10 77.71(17) . . ?
Ag2B I8 Ag2A 24.75(17) . . ?
Ag10 I8 Ag2A 100.49(3) . . ?
Ag2B I8 Ag7 68.93(10) . . ?
Ag10 I8 Ag7 75.77(3) . . ?
Ag2A I8 Ag7 65.63(3) . . ?
Ag4 I7 Ag11 88.40(3) . . ?
Ag10 I6 Ag4 111.71(3) . . ?
Ag10 I6 Ag13 119.75(3) . . ?
Ag4 I6 Ag13 73.24(3) . . ?
Ag5 I5 Ag3 95.22(3) . . ?
Ag2A I4 Ag2B 25.08(16) 1_545 1_545 ?
Ag2A I4 Ag3 105.91(4) 1_545 . ?
Ag2B I4 Ag3 123.79(13) 1_545 . ?
Ag2A I4 Ag1B 47.80(13) 1_545 1_545 ?
Ag2B I4 Ag1B 66.8(2) 1_545 1_545 ?
Ag3 I4 Ag1B 58.37(13) . 1_545 ?
Ag12 I3 Ag10 63.34(3) . . ?
Ag12 I3 Ag2B 71.11(9) . . ?
Ag10 I3 Ag2B 71.12(8) . . ?
Ag13 I2 Ag14 113.50(3) . . ?
I18 Ag14 I2 113.45(3) . . ?
I18 Ag14 I9 115.80(3) . . ?
I2 Ag14 I9 111.15(3) . . ?
I18 Ag14 I21 102.06(3) . . ?
I2 Ag14 I21 107.23(3) . . ?
I9 Ag14 I21 106.10(3) . . ?
I18 Ag14 Ag5 55.14(3) . . ?
I2 Ag14 Ag5 142.29(3) . . ?
I9 Ag14 Ag5 61.15(3) . . ?
I21 Ag14 Ag5 110.33(3) . . ?
I18 Ag14 Ag9 103.86(3) . . ?
I2 Ag14 Ag9 141.83(3) . . ?
I9 Ag14 Ag9 55.45(2) . . ?
I21 Ag14 Ag9 55.16(2) . . ?
Ag5 Ag14 Ag9 67.84(3) . . ?
Ag12 I1 Ag3 138.78(4) . 1_665 ?
I2 Ag13 I22 124.12(3) . . ?
I2 Ag13 I14 110.12(3) . . ?
I22 Ag13 I14 106.57(3) . . ?
I2 Ag13 I6 103.38(3) . . ?
I22 Ag13 I6 104.58(3) . . ?
I14 Ag13 I6 106.75(3) . . ?
I1 Ag12 I3 112.58(3) . . ?
I1 Ag12 I10 117.63(4) . . ?
I3 Ag12 I10 118.17(3) . . ?
I1 Ag12 I16 97.37(3) . . ?
I3 Ag12 I16 104.55(3) . . ?
I10 Ag12 I16 102.42(3) . . ?
I1 Ag12 Ag10 153.87(4) . . ?
I3 Ag12 Ag10 58.39(3) . . ?
I10 Ag12 Ag10 60.53(3) . . ?
I16 Ag12 Ag10 108.56(3) . . ?
I7 Ag11 I15 114.71(3) . . ?
I7 Ag11 I19 112.63(3) . . ?
I15 Ag11 I19 114.04(3) . . ?
I7 Ag11 Ag11 120.54(4) . 2_766 ?
I15 Ag11 Ag11 120.51(4) . 2_766 ?
I19 Ag11 Ag11 62.43(3) . 2_766 ?
I7 Ag11 I19 97.74(3) . 2_766 ?
I15 Ag11 I19 96.48(3) . 2_766 ?
I19 Ag11 I19 119.49(3) . 2_766 ?
Ag11 Ag11 I19 57.06(3) 2_766 2_766 ?
I6 Ag10 I8 125.15(3) . . ?
I6 Ag10 I3 104.04(3) . . ?
I8 Ag10 I3 105.61(3) . . ?
I6 Ag10 I10 108.13(3) . . ?
I8 Ag10 I10 99.43(3) . . ?
I3 Ag10 I10 115.07(3) . . ?
I6 Ag10 Ag12 129.01(4) . . ?
I8 Ag10 Ag12 105.83(3) . . ?
I3 Ag10 Ag12 58.27(3) . . ?
I10 Ag10 Ag12 57.49(3) . . ?
I14 Ag9 I9 106.48(3) 1_455 . ?
I14 Ag9 I21 110.18(3) 1_455 . ?
I9 Ag9 I21 108.29(3) . . ?
I14 Ag9 I11 117.69(3) 1_455 . ?
I9 Ag9 I11 102.70(3) . . ?
I21 Ag9 I11 110.80(3) . . ?
I14 Ag9 Ag6A 112.66(3) 1_455 1_455 ?
I9 Ag9 Ag6A 140.85(4) . 1_455 ?
I21 Ag9 Ag6A 58.79(3) . 1_455 ?
I11 Ag9 Ag6A 58.14(3) . 1_455 ?
I14 Ag9 Ag6B 139.41(18) 1_455 1_455 ?
I9 Ag9 Ag6B 114.11(18) . 1_455 ?
I21 Ag9 Ag6B 56.76(10) . 1_455 ?
I11 Ag9 Ag6B 54.21(10) . 1_455 ?
Ag6A Ag9 Ag6B 26.78(17) 1_455 1_455 ?
I14 Ag9 Ag14 141.90(3) 1_455 . ?
I9 Ag9 Ag14 55.63(2) . . ?
I21 Ag9 Ag14 57.36(2) . . ?
I11 Ag9 Ag14 99.86(3) . . ?
Ag6A Ag9 Ag14 91.82(3) 1_455 . ?
Ag6B Ag9 Ag14 68.28(16) 1_455 . ?
I17 Ag8 I12 113.78(3) . . ?
I17 Ag8 I20 110.66(3) . . ?
I12 Ag8 I20 114.47(3) . . ?
I17 Ag8 I20 107.85(3) . 2_676 ?
I12 Ag8 I20 94.41(3) . 2_676 ?
I20 Ag8 I20 114.66(3) . 2_676 ?
I17 Ag8 Ag1A 120.20(4) . . ?
I12 Ag8 Ag1A 58.17(3) . . ?
I20 Ag8 Ag1A 58.52(3) . . ?
I20 Ag8 Ag1A 130.81(4) 2_676 . ?
I17 Ag8 Ag8 127.63(4) . 2_676 ?
I12 Ag8 Ag8 116.94(4) . 2_676 ?
I20 Ag8 Ag8 57.84(3) . 2_676 ?
I20 Ag8 Ag8 56.82(3) 2_676 2_676 ?
Ag1A Ag8 Ag8 97.35(4) . 2_676 ?
I17 Ag7 I16 117.91(3) . . ?
I17 Ag7 I10 103.27(3) . . ?
I16 Ag7 I10 104.31(3) . . ?
I17 Ag7 I8 118.89(4) . . ?
I16 Ag7 I8 109.67(3) . . ?
I10 Ag7 I8 99.57(3) . . ?
I17 Ag7 Ag2A 125.12(4) . . ?
I16 Ag7 Ag2A 57.64(3) . . ?
I10 Ag7 Ag2A 131.54(4) . . ?
I8 Ag7 Ag2A 57.08(3) . . ?
I17 Ag7 Ag2B 147.22(16) . . ?
I16 Ag7 Ag2B 55.64(8) . . ?
I10 Ag7 Ag2B 109.44(16) . . ?
I8 Ag7 Ag2B 54.06(8) . . ?
Ag2A Ag7 Ag2B 22.11(14) . . ?
Ag6B Ag6A I15 71.6(2) . . ?
Ag6B Ag6A I11 70.3(2) . 1_655 ?
I15 Ag6A I11 116.31(4) . 1_655 ?
Ag6B Ag6A I21 74.0(2) . 1_655 ?
I15 Ag6A I21 106.52(4) . 1_655 ?
I11 Ag6A I21 109.40(3) 1_655 1_655 ?
Ag6B Ag6A I22 177.0(2) . . ?
I15 Ag6A I22 109.78(3) . . ?
I11 Ag6A I22 110.93(4) 1_655 . ?
I21 Ag6A I22 102.97(3) 1_655 . ?
Ag6B Ag6A Ag9 80.2(2) . 1_655 ?
I15 Ag6A Ag9 150.99(4) . 1_655 ?
I11 Ag6A Ag9 57.95(3) 1_655 1_655 ?
I21 Ag6A Ag9 57.41(3) 1_655 1_655 ?
I22 Ag6A Ag9 97.98(3) . 1_655 ?
Ag6B Ag6A Ag4 123.6(2) . . ?
I15 Ag6A Ag4 97.47(3) . . ?
I11 Ag6A Ag4 146.20(4) 1_655 . ?
I21 Ag6A Ag4 55.99(3) 1_655 . ?
I22 Ag6A Ag4 53.81(3) . . ?
Ag9 Ag6A Ag4 92.04(3) 1_655 . ?
Ag6A Ag6B I15 78.0(3) . . ?
Ag6A Ag6B I11 80.3(3) . 1_655 ?
I15 Ag6B I11 124.0(3) . 1_655 ?
Ag6A Ag6B I21 77.2(3) . 1_655 ?
I15 Ag6B I21 110.0(2) . 1_655 ?
I11 Ag6B I21 114.5(2) 1_655 1_655 ?
Ag6A Ag6B I18 170.6(3) . 1_655 ?
I15 Ag6B I18 110.5(3) . 1_655 ?
I11 Ag6B I18 97.4(2) 1_655 1_655 ?
I21 Ag6B I18 95.7(2) 1_655 1_655 ?
Ag6A Ag6B Ag9 73.0(3) . 1_655 ?
I15 Ag6B Ag9 150.1(4) . 1_655 ?
I11 Ag6B Ag9 57.98(12) 1_655 1_655 ?
I21 Ag6B Ag9 56.70(11) 1_655 1_655 ?
I18 Ag6B Ag9 98.0(2) 1_655 1_655 ?
I5 Ag5 I18 121.33(4) . . ?
I5 Ag5 I11 124.28(4) . . ?
I18 Ag5 I11 101.84(3) . . ?
I5 Ag5 I9 101.43(3) . . ?
I18 Ag5 I9 108.01(3) . . ?
I11 Ag5 I9 96.12(3) . . ?
I5 Ag5 Ag14 133.14(4) . . ?
I18 Ag5 Ag14 54.74(2) . . ?
I11 Ag5 Ag14 99.53(3) . . ?
I9 Ag5 Ag14 53.70(2) . . ?
I7 Ag4 I22 124.25(4) . . ?
I7 Ag4 I6 115.33(4) . . ?
I22 Ag4 I6 104.53(3) . . ?
I7 Ag4 I21 107.69(3) . 1_655 ?
I22 Ag4 I21 103.67(3) . 1_655 ?
I6 Ag4 I21 97.58(4) . 1_655 ?
I7 Ag4 Ag6A 112.03(4) . . ?
I22 Ag4 Ag6A 55.69(3) . . ?
I6 Ag4 Ag6A 130.80(4) . . ?
I21 Ag4 Ag6A 54.91(3) 1_655 . ?
I1 Ag3 I13 110.09(4) 1_445 . ?
I1 Ag3 I4 113.57(4) 1_445 . ?
I13 Ag3 I4 112.25(4) . . ?
I1 Ag3 I5 103.45(4) 1_445 . ?
I13 Ag3 I5 109.26(4) . . ?
I4 Ag3 I5 107.76(3) . . ?
I1 Ag3 Ag1B 104.54(14) 1_445 1_545 ?
I13 Ag3 Ag1B 55.6(2) . 1_545 ?
I4 Ag3 Ag1B 64.9(2) . 1_545 ?
I5 Ag3 Ag1B 151.56(15) . 1_545 ?
Ag2B Ag2A Ag1B 127.4(3) . . ?
Ag2B Ag2A I4 81.7(2) . 1_565 ?
Ag1B Ag2A I4 73.8(3) . 1_565 ?
Ag2B Ag2A I8 73.3(2) . . ?
Ag1B Ag2A I8 155.8(2) . . ?
I4 Ag2A I8 126.38(4) 1_565 . ?
Ag2B Ag2A I16 75.7(2) . . ?
Ag1B Ag2A I16 70.5(3) . . ?
I4 Ag2A I16 110.06(4) 1_565 . ?
I8 Ag2A I16 108.51(4) . . ?
Ag2B Ag2A I12 171.2(2) . . ?
Ag1B Ag2A I12 57.47(17) . . ?
I4 Ag2A I12 107.10(4) 1_565 . ?
I8 Ag2A I12 100.38(4) . . ?
I16 Ag2A I12 101.08(4) . . ?
Ag2B Ag2A Ag7 82.9(2) . . ?
Ag1B Ag2A Ag7 108.5(3) . . ?
I4 Ag2A Ag7 161.71(5) 1_565 . ?
I8 Ag2A Ag7 57.28(3) . . ?
I16 Ag2A Ag7 56.17(3) . . ?
I12 Ag2A Ag7 88.49(4) . . ?
Ag2A Ag2B I8 81.9(3) . . ?
Ag2A Ag2B I16 79.7(3) . . ?
I8 Ag2B I16 112.48(17) . . ?
Ag2A Ag2B I4 73.2(3) . 1_565 ?
I8 Ag2B I4 126.5(2) . 1_565 ?
I16 Ag2B I4 108.69(17) . 1_565 ?
Ag2A Ag2B I3 176.9(3) . . ?
I8 Ag2B I3 97.4(2) . . ?
I16 Ag2B I3 97.8(2) . . ?
I4 Ag2B I3 109.4(2) 1_565 . ?
Ag2A Ag2B Ag7 75.0(2) . . ?
I8 Ag2B Ag7 57.01(9) . . ?
I16 Ag2B Ag7 55.51(9) . . ?
I4 Ag2B Ag7 146.7(3) 1_565 . ?
I3 Ag2B Ag7 102.14(18) . . ?
Ag2A Ag2B Ag1B 35.4(2) . . ?
I8 Ag2B Ag1B 116.2(3) . . ?
I16 Ag2B Ag1B 59.8(2) . . ?
I4 Ag2B Ag1B 60.4(3) 1_565 . ?
I3 Ag2B Ag1B 144.4(2) . . ?
Ag7 Ag2B Ag1B 87.8(3) . . ?
Ag1B Ag1A I13 71.6(2) . 1_565 ?
Ag1B Ag1A I12 63.8(2) . . ?
I13 Ag1A I12 121.34(5) 1_565 . ?
Ag1B Ag1A I20 177.1(2) . . ?
I13 Ag1A I20 110.11(4) 1_565 . ?
I12 Ag1A I20 113.35(4) . . ?
Ag1B Ag1A I16 80.9(3) . . ?
I13 Ag1A I16 105.95(4) 1_565 . ?
I12 Ag1A I16 102.67(4) . . ?
I20 Ag1A I16 100.63(4) . . ?
Ag1B Ag1A Ag8 119.6(2) . . ?
I13 Ag1A Ag8 155.40(5) 1_565 . ?
I12 Ag1A Ag8 57.60(3) . . ?
I20 Ag1A Ag8 57.92(3) . . ?
I16 Ag1A Ag8 97.75(4) . . ?
Ag1A Ag1B Ag2A 112.9(4) . . ?
Ag1A Ag1B I12 81.5(3) . . ?
Ag2A Ag1B I12 71.09(16) . . ?
Ag1A Ag1B I13 73.0(3) . 1_565 ?
Ag2A Ag1B I13 154.9(3) . 1_565 ?
I12 Ag1B I13 133.5(4) . 1_565 ?
Ag1A Ag1B Ag3 131.5(4) . 1_565 ?
Ag2A Ag1B Ag3 114.9(5) . 1_565 ?
I12 Ag1B Ag3 121.7(4) . 1_565 ?
I13 Ag1B Ag3 60.22(15) 1_565 1_565 ?
Ag1A Ag1B I16 67.4(3) . . ?
Ag2A Ag1B I16 62.30(18) . . ?
I12 Ag1B I16 103.9(3) . . ?
I13 Ag1B I16 101.1(3) 1_565 . ?
Ag3 Ag1B I16 131.1(2) 1_565 . ?
Ag1A Ag1B I4 164.1(4) . 1_565 ?
Ag2A Ag1B I4 58.4(3) . 1_565 ?
I12 Ag1B I4 105.8(4) . 1_565 ?
I13 Ag1B I4 109.2(3) 1_565 1_565 ?
Ag3 Ag1B I4 56.8(2) 1_565 1_565 ?
I16 Ag1B I4 96.9(2) . 1_565 ?
Ag1A Ag1B Ag2B 114.6(4) . . ?
Ag2A Ag1B Ag2B 17.18(13) . . ?
I12 Ag1B Ag2B 88.1(2) . . ?
I13 Ag1B Ag2B 137.8(3) 1_565 . ?
Ag3 Ag1B Ag2B 108.6(4) 1_565 . ?
I16 Ag1B Ag2B 53.07(15) . . ?
I4 Ag1B Ag2B 52.87(19) 1_565 . ?
C34 N6 C30 120.4(7) . . ?
C34 N6 C36 117.5(7) . . ?
C30 N6 C36 122.1(7) . . ?
C46 N7 C42 120.7(7) . . ?
C46 N7 C48 118.3(7) . . ?
C42 N7 C48 121.0(7) . . ?
C41 N8 C37 120.8(7) . . ?
C41 N8 C47 117.9(7) . . ?
C37 N8 C47 121.4(7) . . ?
C25 N5 C29 119.4(7) . . ?
C25 N5 C35 123.9(7) . . ?
C29 N5 C35 116.6(7) . . ?
C22 N4 C18 119.3(7) . . ?
C22 N4 C24 117.7(7) . . ?
C18 N4 C24 123.0(7) . . ?
C13 N3 C17 120.5(8) . . ?
C13 N3 C23 123.0(7) . . ?
C17 N3 C23 116.5(8) . . ?
N4 C18 C19 120.9(8) . . ?
N4 C18 C13 118.0(7) . . ?
C19 C18 C13 121.0(7) . . ?
C31 C30 N6 119.1(7) . . ?
C31 C30 C25 122.1(7) . . ?
N6 C30 C25 118.8(7) . . ?
N5 C25 C26 120.9(7) . . ?
N5 C25 C30 118.3(7) . . ?
C26 C25 C30 120.7(7) . . ?
C1 N1 C5 121.4(11) . . ?
C1 N1 C12 121.5(8) . . ?
C5 N1 C12 117.2(11) . . ?
C10 N2 C6 120.2(8) . . ?
C10 N2 C11 118.5(9) . . ?
C6 N2 C11 121.2(8) . . ?
C38 C37 N8 119.4(7) . . ?
C38 C37 C42 120.5(7) . . ?
N8 C37 C42 119.5(7) . . ?
C42 C43 C44 119.4(8) . . ?
N7 C42 C43 119.4(7) . . ?
N7 C42 C37 119.5(7) . . ?
C43 C42 C37 120.9(7) . . ?
C30 C31 C32 120.6(7) . . ?
N3 C13 C14 119.8(8) . . ?
N3 C13 C18 118.5(7) . . ?
C14 C13 C18 121.5(8) . . ?
N2 C6 C7 120.0(9) . . ?
N2 C6 C1 119.7(8) . . ?
C7 C6 C1 119.8(9) . . ?
N6 C34 C33 120.6(7) . . ?
C40 C39 C38 118.8(8) . . ?
C37 C38 C39 120.5(7) . . ?
C25 C26 C27 120.2(8) . . ?
C39 C40 C41 120.1(8) . . ?
C46 C45 C44 119.6(8) . . ?
C32 C33 C34 119.9(8) . . ?
N7 C46 C45 121.0(8) . . ?
N1 C1 C2 119.3(10) . . ?
N1 C1 C6 120.5(9) . . ?
C2 C1 C6 120.0(10) . . ?
C28 C27 C26 118.1(9) . . ?
C33 C32 C31 119.4(8) . . ?
N4 C22 C21 121.1(8) . . ?
C45 C44 C43 119.8(8) . . ?
C22 C21 C20 120.6(9) . . ?
N2 C10 C9 120.5(10) . . ?
C28 C29 N5 120.4(8) . . ?
C6 C7 C8 119.4(10) . . ?
N8 C41 C40 120.3(8) . . ?
C18 C19 C20 120.4(8) . . ?
C27 C28 C29 121.1(9) . . ?
C13 C14 C15 119.0(10) . . ?
C21 C20 C19 117.9(9) . . ?
N3 C17 C16 120.2(11) . . ?
C8 C9 C10 119.6(10) . . ?
C3 C2 C1 119.7(14) . . ?
C9 C8 C7 120.2(10) . . ?
C15 C16 C17 120.1(11) . . ?
C16 C15 C14 120.4(11) . . ?
C4 C5 N1 120.2(15) . . ?
C2 C3 C4 118.7(13) . . ?
C5 C4 C3 120.6(14) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.66
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         2.884
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.181
