# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 922390'
_audit_update_record             
;
2015-10-04 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 Co N6, Ag3 I5, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H30 Ag3 Co I5 N8'
_chemical_formula_weight         1639.76

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.3138(7)
_cell_length_b                   23.0323(6)
_cell_length_c                   14.3495(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.858(5)
_cell_angle_gamma                90
_cell_volume                     4554.5(4)
_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_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_F_000             3036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.057
_shelx_estimated_absorpt_T_min   0.365
_shelx_estimated_absorpt_T_max   0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3646
_exptl_absorpt_correction_T_max  0.6878
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18473
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8945
_reflns_number_gt                6389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
?
ï?1/2ï?1/2
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_refine_special_details          
;
ISOR 0.001 c39 C40 N8 n7 
DFIX c39 n8 2.65 
dfix N8 C40 1.1 
dfix C39 C40 1.4 
The above restraints were used due to the slight disorder of two acetonitrile molecules. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+15.0284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8945
_refine_ls_number_parameters     516
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.046
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.18215(7) 0.73674(5) 0.60887(8) 0.1029(3) Uani 1 1 d . . . . .
Ag2 Ag 0.37287(7) 0.73240(5) 0.77792(8) 0.1038(4) Uani 1 1 d . . . . .
Ag3 Ag 0.35642(7) 0.74153(4) 1.00576(7) 0.0736(2) Uani 1 1 d . . . . .
I1 I -0.01035(5) 0.74669(3) 0.48841(5) 0.05662(17) Uani 1 1 d . . . . .
I2 I 0.20714(4) 0.69443(2) 0.81735(4) 0.04849(15) Uani 1 1 d . . . . .
I3 I 0.52593(4) 0.73834(3) 0.97050(5) 0.06249(19) Uani 1 1 d . . . . .
I5 I 0.32631(5) 0.84687(3) 1.09223(5) 0.06593(19) Uani 1 1 d . . . . .
I4 I 0.32997(5) 0.66494(2) 1.15491(4) 0.05470(17) Uani 1 1 d . . . . .
Co1 Co 0.81360(7) 0.95222(4) 0.66154(7) 0.0344(2) Uani 1 1 d . . . . .
N1 N 0.7436(5) 0.9084(3) 0.5165(5) 0.0411(15) Uani 1 1 d . . . . .
N2 N 0.6866(4) 1.0027(3) 0.5853(5) 0.0403(15) Uani 1 1 d . . . . .
N3 N 0.8932(4) 1.0102(2) 0.6094(4) 0.0346(14) Uani 1 1 d . . . . .
N4 N 0.9488(4) 0.9089(2) 0.7119(4) 0.0364(14) Uani 1 1 d . . . . .
N5 N 0.7567(4) 0.8988(3) 0.7424(5) 0.0404(15) Uani 1 1 d . . . . .
N6 N 0.8595(5) 0.9979(3) 0.8056(5) 0.0402(15) Uani 1 1 d . . . . .
C1 C 0.7712(7) 0.8607(4) 0.4843(7) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.8251 0.8405 0.5310 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7222(8) 0.8398(4) 0.3826(8) 0.068(3) Uani 1 1 d . . . . .
H2 H 0.7424 0.8059 0.3625 0.081 Uiso 1 1 calc R U . . .
C3 C 0.6440(8) 0.8704(5) 0.3135(7) 0.071(3) Uani 1 1 d . . . . .
H3 H 0.6107 0.8572 0.2458 0.085 Uiso 1 1 calc R U . . .
C4 C 0.6140(7) 0.9209(4) 0.3438(7) 0.056(2) Uani 1 1 d . . . . .
C5 C 0.5334(7) 0.9572(6) 0.2761(7) 0.070(3) Uani 1 1 d . . . . .
H5 H 0.4982 0.9462 0.2073 0.084 Uiso 1 1 calc R U . . .
C6 C 0.5088(7) 1.0045(5) 0.3086(8) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.4579 1.0268 0.2619 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5583(6) 1.0231(4) 0.4145(7) 0.056(2) Uani 1 1 d . . . . .
C8 C 0.5339(6) 1.0723(4) 0.4570(9) 0.062(3) Uani 1 1 d . . . . .
H8 H 0.4838 1.0965 0.4142 0.075 Uiso 1 1 calc R U . . .
C9 C 0.5819(6) 1.0848(4) 0.5583(9) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.5644 1.1165 0.5866 0.071 Uiso 1 1 calc R U . . .
C10 C 0.6586(6) 1.0488(3) 0.6196(7) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.6923 1.0580 0.6895 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6363(5) 0.9892(3) 0.4828(6) 0.0412(19) Uani 1 1 d . . . . .
C12 C 0.6658(6) 0.9380(4) 0.4470(6) 0.0434(19) Uani 1 1 d . . . . .
C13 C 0.8661(6) 1.0603(3) 0.5602(6) 0.0442(19) Uani 1 1 d . . . . .
H13 H 0.8018 1.0718 0.5377 0.053 Uiso 1 1 calc R U . . .
C14 C 0.9284(7) 1.0968(3) 0.5401(7) 0.053(2) Uani 1 1 d . . . . .
H14 H 0.9053 1.1310 0.5028 0.063 Uiso 1 1 calc R U . . .
C15 C 1.0228(7) 1.0821(3) 0.5756(7) 0.051(2) Uani 1 1 d . . . . .
H15 H 1.0657 1.1069 0.5653 0.061 Uiso 1 1 calc R U . . .
C16 C 1.0559(6) 1.0293(3) 0.6280(6) 0.0445(19) Uani 1 1 d . . . . .
C17 C 1.1545(6) 1.0093(4) 0.6670(7) 0.054(2) Uani 1 1 d . . . . .
H17 H 1.2006 1.0324 0.6588 0.064 Uiso 1 1 calc R U . . .
C18 C 1.1808(6) 0.9580(4) 0.7147(7) 0.056(2) Uani 1 1 d . . . . .
H18 H 1.2448 0.9458 0.7373 0.067 Uiso 1 1 calc R U . . .
C19 C 1.1138(6) 0.9211(4) 0.7322(6) 0.0440(19) Uani 1 1 d . . . . .
C20 C 1.1373(7) 0.8664(4) 0.7814(6) 0.053(2) Uani 1 1 d . . . . .
H20 H 1.1994 0.8513 0.8032 0.063 Uiso 1 1 calc R U . . .
C21 C 1.0681(7) 0.8360(4) 0.7967(6) 0.052(2) Uani 1 1 d . . . . .
H21 H 1.0830 0.8003 0.8304 0.062 Uiso 1 1 calc R U . . .
C22 C 0.9768(6) 0.8584(3) 0.7620(6) 0.0437(19) Uani 1 1 d . . . . .
H22 H 0.9311 0.8371 0.7741 0.052 Uiso 1 1 calc R U . . .
C23 C 1.0176(6) 0.9397(3) 0.6967(5) 0.0360(17) Uani 1 1 d . . . . .
C24 C 0.9877(5) 0.9947(3) 0.6433(5) 0.0328(16) Uani 1 1 d . . . . .
C25 C 0.7052(6) 0.8502(3) 0.7108(7) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.6935 0.8353 0.6462 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6682(7) 0.8208(4) 0.7699(9) 0.071(3) Uani 1 1 d . . . . .
H26 H 0.6328 0.7869 0.7446 0.086 Uiso 1 1 calc R U . . .
C27 C 0.6833(8) 0.8410(5) 0.8638(10) 0.078(3) Uani 1 1 d . . . . .
H27 H 0.6579 0.8213 0.9030 0.093 Uiso 1 1 calc R U . . .
C28 C 0.7376(7) 0.8920(5) 0.9022(8) 0.065(3) Uani 1 1 d . . . . .
C29 C 0.7571(9) 0.9177(6) 0.9997(8) 0.086(4) Uani 1 1 d . . . . .
H29 H 0.7344 0.8998 1.0429 0.103 Uiso 1 1 calc R U . . .
C30 C 0.8076(9) 0.9673(6) 1.0300(8) 0.083(3) Uani 1 1 d . . . . .
H30 H 0.8189 0.9826 1.0942 0.100 Uiso 1 1 calc R U . . .
C31 C 0.8448(7) 0.9975(4) 0.9685(7) 0.060(2) Uani 1 1 d . . . . .
C32 C 0.8957(8) 1.0498(4) 0.9942(7) 0.068(3) Uani 1 1 d . . . . .
H32 H 0.9077 1.0678 1.0566 0.081 Uiso 1 1 calc R U . . .
C33 C 0.9277(7) 1.0745(4) 0.9295(7) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.9628 1.1090 0.9473 0.071 Uiso 1 1 calc R U . . .
C34 C 0.9071(6) 1.0472(3) 0.8351(7) 0.053(2) Uani 1 1 d . . . . .
H34 H 0.9284 1.0650 0.7905 0.064 Uiso 1 1 calc R U . . .
C35 C 0.8276(6) 0.9728(3) 0.8712(6) 0.0412(18) Uani 1 1 d . . . . .
C36 C 0.7730(6) 0.9199(4) 0.8382(6) 0.046(2) Uani 1 1 d . . . . .
C38 C 0.8455(11) 0.7970(7) 0.1850(11) 0.127(6) Uani 1 1 d . . . . .
C39 C 0.5363(11) 0.0882(6) 0.0703(11) 0.124(5) Uani 1 1 d D U . . .
H39A H 0.5824 0.0570 0.0918 0.186 Uiso 1 1 calc R U . . .
H39B H 0.5162 0.0962 0.1237 0.186 Uiso 1 1 calc R U . . .
H39C H 0.5656 0.1223 0.0576 0.186 Uiso 1 1 calc R U . . .
C40 C 0.4511(15) 0.0716(10) -0.0255(16) 0.188(8) Uani 1 1 d D U . . .
C37 C 0.9324(9) 0.8213(7) 0.2085(10) 0.109(5) Uani 1 1 d . . . . .
H37A H 0.9239 0.8617 0.1898 0.164 Uiso 1 1 calc R U . . .
H37B H 0.9627 0.8020 0.1710 0.164 Uiso 1 1 calc R U . . .
H37C H 0.9728 0.8177 0.2815 0.164 Uiso 1 1 calc R U . . .
N8 N 0.3952(15) 0.0394(11) -0.0929(16) 0.263(10) Uani 1 1 d D U . . .
N7 N 0.7694(17) 0.7844(10) 0.1727(17) 0.227(9) Uani 1 1 d . U . . .


_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 I1 2.6993(11) . ?
Ag1 Ag2 2.8714(13) . ?
Ag1 I2 3.0079(12) . ?
Ag1 I5 3.0164(13) 4_575 ?
Ag1 I4 3.0635(13) 4_575 ?
Ag2 I3 2.7385(11) . ?
Ag2 I4 2.8508(11) 4_575 ?
Ag2 I2 2.9629(12) . ?
Ag2 I5 3.0470(14) 4_575 ?
Ag3 I5 2.8527(10) . ?
Ag3 I3 2.8541(11) . ?
Ag3 I2 2.8846(10) . ?
Ag3 I4 2.9346(10) . ?
I5 Ag1 3.0165(13) 4_576 ?
I5 Ag2 3.0470(14) 4_576 ?
I4 Ag2 2.8509(11) 4_576 ?
I4 Ag1 3.0635(13) 4_576 ?
Co1 N2 2.116(6) . ?
Co1 N4 2.121(6) . ?
Co1 N5 2.122(6) . ?
Co1 N1 2.134(6) . ?
Co1 N6 2.147(6) . ?
Co1 N3 2.151(6) . ?
N1 C1 1.330(10) . ?
N1 C12 1.358(10) . ?
N2 C10 1.319(10) . ?
N2 C11 1.366(10) . ?
N3 C13 1.322(9) . ?
N3 C24 1.358(9) . ?
N4 C22 1.336(9) . ?
N4 C23 1.364(9) . ?
N5 C25 1.330(10) . ?
N5 C36 1.375(10) . ?
N6 C34 1.316(10) . ?
N6 C35 1.363(10) . ?
C1 C2 1.404(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(14) . ?
C3 H3 0.9300 . ?
C4 C12 1.398(11) . ?
C4 C5 1.455(14) . ?
C5 C6 1.304(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(14) . ?
C6 H6 0.9300 . ?
C7 C11 1.406(11) . ?
C7 C8 1.412(13) . ?
C8 C9 1.342(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.434(11) . ?
C13 C14 1.394(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.349(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(11) . ?
C15 H15 0.9300 . ?
C16 C24 1.404(10) . ?
C16 C17 1.438(12) . ?
C17 C18 1.336(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.438(12) . ?
C18 H18 0.9300 . ?
C19 C23 1.400(11) . ?
C19 C20 1.411(11) . ?
C20 C21 1.367(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.448(10) . ?
C25 C26 1.385(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.348(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.406(14) . ?
C27 H27 0.9300 . ?
C28 C36 1.409(11) . ?
C28 C29 1.424(14) . ?
C29 C30 1.341(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.424(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.393(14) . ?
C31 C35 1.422(11) . ?
C32 C33 1.351(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.398(12) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.436(11) . ?
C38 N7 1.14(2) . ?
C38 C37 1.345(17) . ?
C39 C40 1.474(15) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N8 1.223(15) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
I1 Ag1 Ag2 165.55(6) . . ?
I1 Ag1 I2 107.10(4) . . ?
Ag2 Ag1 I2 60.47(3) . . ?
I1 Ag1 I5 129.50(5) . 4_575 ?
Ag2 Ag1 I5 62.27(4) . 4_575 ?
I2 Ag1 I5 95.27(3) . 4_575 ?
I1 Ag1 I4 124.98(4) . 4_575 ?
Ag2 Ag1 I4 57.31(3) . 4_575 ?
I2 Ag1 I4 105.28(3) . 4_575 ?
I5 Ag1 I4 89.52(3) 4_575 4_575 ?
I3 Ag2 I4 116.62(4) . 4_575 ?
I3 Ag2 Ag1 163.41(6) . . ?
I4 Ag2 Ag1 64.74(3) 4_575 . ?
I3 Ag2 I2 104.45(4) . . ?
I4 Ag2 I2 112.20(4) 4_575 . ?
Ag1 Ag2 I2 62.05(3) . . ?
I3 Ag2 I5 133.10(5) . 4_575 ?
I4 Ag2 I5 93.02(3) 4_575 4_575 ?
Ag1 Ag2 I5 61.20(3) . 4_575 ?
I2 Ag2 I5 95.56(3) . 4_575 ?
I5 Ag3 I3 115.53(3) . . ?
I5 Ag3 I2 121.01(4) . . ?
I3 Ag3 I2 103.56(3) . . ?
I5 Ag3 I4 95.41(3) . . ?
I3 Ag3 I4 122.63(4) . . ?
I2 Ag3 I4 98.77(3) . . ?
Ag3 I2 Ag2 70.93(3) . . ?
Ag3 I2 Ag1 121.02(3) . . ?
Ag2 I2 Ag1 57.48(3) . . ?
Ag2 I3 Ag3 74.68(3) . . ?
Ag3 I5 Ag1 75.77(3) . 4_576 ?
Ag3 I5 Ag2 81.38(3) . 4_576 ?
Ag1 I5 Ag2 56.53(3) 4_576 4_576 ?
Ag2 I4 Ag3 83.40(3) 4_576 . ?
Ag2 I4 Ag1 57.96(3) 4_576 4_576 ?
Ag3 I4 Ag1 73.88(3) . 4_576 ?
N2 Co1 N4 167.3(2) . . ?
N2 Co1 N5 95.6(2) . . ?
N4 Co1 N5 96.5(2) . . ?
N2 Co1 N1 78.4(3) . . ?
N4 Co1 N1 96.4(2) . . ?
N5 Co1 N1 96.1(2) . . ?
N2 Co1 N6 94.0(2) . . ?
N4 Co1 N6 92.4(2) . . ?
N5 Co1 N6 78.3(2) . . ?
N1 Co1 N6 170.2(3) . . ?
N2 Co1 N3 90.7(2) . . ?
N4 Co1 N3 78.1(2) . . ?
N5 Co1 N3 168.7(2) . . ?
N1 Co1 N3 94.3(2) . . ?
N6 Co1 N3 91.9(2) . . ?
C1 N1 C12 118.0(7) . . ?
C1 N1 Co1 129.0(6) . . ?
C12 N1 Co1 112.7(5) . . ?
C10 N2 C11 117.6(7) . . ?
C10 N2 Co1 128.7(6) . . ?
C11 N2 Co1 113.0(5) . . ?
C13 N3 C24 117.3(6) . . ?
C13 N3 Co1 129.3(5) . . ?
C24 N3 Co1 113.0(4) . . ?
C22 N4 C23 116.8(7) . . ?
C22 N4 Co1 129.0(5) . . ?
C23 N4 Co1 114.1(5) . . ?
C25 N5 C36 117.4(7) . . ?
C25 N5 Co1 128.7(6) . . ?
C36 N5 Co1 113.8(5) . . ?
C34 N6 C35 117.4(7) . . ?
C34 N6 Co1 129.5(6) . . ?
C35 N6 Co1 113.0(5) . . ?
N1 C1 C2 122.6(9) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.5(9) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.6(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C12 117.1(9) . . ?
C3 C4 C5 124.9(9) . . ?
C12 C4 C5 118.0(9) . . ?
C6 C5 C4 122.3(10) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 121.8(10) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C11 C7 C8 116.7(8) . . ?
C11 C7 C6 117.8(9) . . ?
C8 C7 C6 125.5(9) . . ?
C9 C8 C7 121.1(8) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.1(9) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 124.4(9) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
N2 C11 C7 122.1(8) . . ?
N2 C11 C12 117.1(7) . . ?
C7 C11 C12 120.8(8) . . ?
N1 C12 C4 123.2(8) . . ?
N1 C12 C11 117.5(7) . . ?
C4 C12 C11 119.3(8) . . ?
N3 C13 C14 123.6(8) . . ?
N3 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C15 C14 C13 119.2(8) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.8(8) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C24 C16 C15 117.1(8) . . ?
C24 C16 C17 119.0(7) . . ?
C15 C16 C17 123.9(8) . . ?
C18 C17 C16 120.8(8) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 122.3(8) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C23 C19 C20 117.0(8) . . ?
C23 C19 C18 118.3(7) . . ?
C20 C19 C18 124.7(8) . . ?
C21 C20 C19 119.4(8) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N4 C22 C21 124.2(8) . . ?
N4 C22 H22 117.9 . . ?
C21 C22 H22 117.9 . . ?
N4 C23 C19 123.1(7) . . ?
N4 C23 C24 116.9(6) . . ?
C19 C23 C24 119.9(7) . . ?
N3 C24 C16 123.0(7) . . ?
N3 C24 C23 117.4(6) . . ?
C16 C24 C23 119.6(7) . . ?
N5 C25 C26 122.9(9) . . ?
N5 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 120.4(10) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.7(9) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C36 117.1(9) . . ?
C27 C28 C29 124.5(10) . . ?
C36 C28 C29 118.4(10) . . ?
C30 C29 C28 121.1(10) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 123.0(10) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C32 C31 C35 116.7(9) . . ?
C32 C31 C30 125.9(9) . . ?
C35 C31 C30 117.4(10) . . ?
C33 C32 C31 120.7(9) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 118.7(9) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
N6 C34 C33 123.9(9) . . ?
N6 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
N6 C35 C31 122.6(8) . . ?
N6 C35 C36 117.7(7) . . ?
C31 C35 C36 119.7(8) . . ?
N5 C36 C28 122.5(8) . . ?
N5 C36 C35 117.1(7) . . ?
C28 C36 C35 120.4(8) . . ?
N7 C38 C37 169(2) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 C39 158(3) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C37 H37C I1 0.96 3.30 4.097(14) 141.7 1_655
C37 H37B I1 0.96 3.04 3.951(13) 159.3 4_675
C39 H39C I5 0.96 3.31 4.047(14) 134.9 3_666
C39 H39A N8 0.96 2.24 3.09(3) 146.3 3_655
C33 H33 I1 0.93 3.29 4.174(9) 158.4 2_656
C25 H25 I3 0.93 3.19 3.915(9) 136.3 4_575
C21 H21 I2 0.93 3.15 3.834(8) 132.2 1_655
C14 H14 I1 0.93 3.22 3.896(8) 131.2 3_676
C13 H13 N2 0.93 2.68 3.210(10) 117.2 .
C9 H9 I3 0.93 3.08 3.849(8) 141.4 2_656
C37 H37C I1 0.96 3.30 4.097(14) 141.7 1_655
C37 H37B I1 0.96 3.04 3.951(13) 159.3 4_675
C39 H39C I5 0.96 3.31 4.047(14) 134.9 3_666
C39 H39A N8 0.96 2.24 3.09(3) 146.3 3_655
C33 H33 I1 0.93 3.29 4.174(9) 158.4 2_656
C25 H25 I3 0.93 3.19 3.915(9) 136.3 4_575
C21 H21 I2 0.93 3.15 3.834(8) 132.2 1_655
C14 H14 I1 0.93 3.22 3.896(8) 131.2 3_676
C13 H13 N2 0.93 2.68 3.210(10) 117.2 .
C9 H9 I3 0.93 3.08 3.849(8) 141.4 2_656
C37 H37C I1 0.96 3.30 4.097(14) 141.7 1_655
C37 H37B I1 0.96 3.04 3.951(13) 159.3 4_675
C39 H39C I5 0.96 3.31 4.047(14) 134.9 3_666
C39 H39A N8 0.96 2.24 3.09(3) 146.3 3_655
C33 H33 I1 0.93 3.29 4.174(9) 158.4 2_656
C25 H25 I3 0.93 3.19 3.915(9) 136.3 4_575
C21 H21 I2 0.93 3.15 3.834(8) 132.2 1_655
C14 H14 I1 0.93 3.22 3.896(8) 131.2 3_676
C13 H13 N2 0.93 2.68 3.210(10) 117.2 .
C9 H9 I3 0.93 3.08 3.849(8) 141.4 2_656
C37 H37C I1 0.96 3.30 4.097(14) 141.7 1_655
C37 H37B I1 0.96 3.04 3.951(13) 159.3 4_675
C39 H39C I5 0.96 3.31 4.047(14) 134.9 3_666
C39 H39A N8 0.96 2.24 3.09(3) 146.3 3_655
C33 H33 I1 0.93 3.29 4.174(9) 158.4 2_656
C25 H25 I3 0.93 3.19 3.915(9) 136.3 4_575
C21 H21 I2 0.93 3.15 3.834(8) 132.2 1_655
C14 H14 I1 0.93 3.22 3.896(8) 131.2 3_676
C13 H13 N2 0.93 2.68 3.210(10) 117.2 .
C9 H9 I3 0.93 3.08 3.849(8) 141.4 2_656
C37 H37C I1 0.96 3.30 4.097(14) 141.7 1_655
C37 H37B I1 0.96 3.04 3.951(13) 159.3 4_675
C39 H39A N8 0.96 2.24 3.09(3) 146.3 3_655
C33 H33 I1 0.93 3.29 4.174(9) 158.4 2_656
C25 H25 I3 0.93 3.19 3.915(9) 136.3 4_575
C21 H21 I2 0.93 3.15 3.834(8) 132.2 1_655
C14 H14 I1 0.93 3.22 3.896(8) 131.2 3_676
C13 H13 N2 0.93 2.68 3.210(10) 117.2 .
C9 H9 I3 0.93 3.08 3.849(8) 141.4 2_656
C9 H9 I3 0.93 3.08 3.849(8) 141.4 2_656
C13 H13 N2 0.93 2.68 3.210(10) 117.2 .
C14 H14 I1 0.93 3.22 3.896(8) 131.2 3_676
C21 H21 I2 0.93 3.15 3.834(8) 132.2 1_655
C25 H25 I3 0.93 3.19 3.915(9) 136.3 4_575
C33 H33 I1 0.93 3.29 4.174(9) 158.4 2_656
C39 H39A N8 0.96 2.24 3.09(3) 146.3 3_655
C37 H37B I1 0.96 3.04 3.951(13) 159.3 4_675
C37 H37C I1 0.96 3.30 4.097(14) 141.7 1_655
C9 H9 I3 0.93 3.08 3.849(8) 141.4 2_656
C13 H13 N2 0.93 2.68 3.210(10) 117.2 .
C14 H14 I1 0.93 3.22 3.896(8) 131.2 3_676
C21 H21 I2 0.93 3.15 3.834(8) 132.2 1_655
C25 H25 I3 0.93 3.19 3.915(9) 136.3 4_575
C33 H33 I1 0.93 3.29 4.174(9) 158.4 2_656
C39 H39A N8 0.96 2.24 3.09(3) 146.3 3_655
C39 H39C I5 0.96 3.31 4.047(14) 134.9 3_666
C37 H37B I1 0.96 3.04 3.951(13) 159.3 4_675
C37 H37C I1 0.96 3.30 4.097(14) 141.7 1_655

_refine_diff_density_max         1.937
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_yu
_database_code_depnum_ccdc_archive 'CCDC 1013715'
_audit_update_record             
;
2015-10-04 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag11 I15, 2(C36 H24 Co N6), H2 O'
_chemical_formula_sum            'C72 H50 Ag11 Co2 I15 N12 O'
_chemical_formula_weight         4307.17

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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.8002(16)
_cell_length_b                   14.8002(16)
_cell_length_c                   24.789(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4702.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3269
_cell_measurement_theta_min      2.8710
_cell_measurement_theta_max      28.4480

_exptl_crystal_description       block
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.042
_exptl_crystal_F_000             3880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    7.547
_shelx_estimated_absorpt_T_min   0.314
_shelx_estimated_absorpt_T_max   0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_reflns_number            10059
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3168
_reflns_number_gt                2932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component twin.
isor 0.01 i5 
simu 0.02 0.04 3.8 ag3 ag3b 
simu 0.02 0.04 3.8 ag2 ag2b 
isor 0.01 $n $c 
PART 1
Ag2    5   0.366869  0.080764  0.750000 10.333330  0.039620  0.056750 = 
           0.019450  0.000000  0.000000  0.033530
Ag3    5   0.135205  0.087385  0.673296 10.666670  0.038480  0.032740 = 
           0.013570 -0.004820 -0.000310  0.020440
PART 2
Ag2B   5   0.417323  0.107204  0.750000 10.166670  0.056570  0.045730 = 
           0.033790  0.000000  0.000000  0.044540
Ag3B   5   0.217572  0.129757  0.750000 10.166670  0.024810  0.034540 = 
           0.027000  0.000000  0.000000  0.015230
PART 0
The above restraints were used due to the disorder of inorganic framework and the distortion of thermal ellipsoid for phen atoms. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1144.6693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000141(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3168
_refine_ls_number_parameters     194
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1329
_refine_ls_wR_factor_ref         0.2981
_refine_ls_wR_factor_gt          0.2941
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_restrained_S_all      1.271
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.47313(13) 0.33046(12) 0.7500 0.0348(5) Uani 1 2 d S T P A .
Ag2 Ag 0.36689(17) 0.08088(19) 0.7500 0.0348(6) Uani 0.6667 2 d S TU P A 1
Ag3 Ag 0.13520(12) 0.08739(11) 0.67330(6) 0.0271(4) Uani 0.6667 1 d . U P A 1
Ag2B Ag 0.4172(3) 0.1069(3) 0.7500 0.0376(12) Uani 0.3333 2 d S TU P A 2
Ag3B Ag 0.2176(3) 0.1298(3) 0.7500 0.0286(12) Uani 0.3333 2 d S TU P A 2
I1 I 0.49414(10) 0.52912(9) 0.7500 0.0304(3) Uani 1 2 d S T P A .
I2 I 0.6667 0.3333 0.73675(17) 0.0439(16) Uani 0.5 3 d S T P A .
I3 I 0.35591(6) 0.19257(6) 0.65994(3) 0.0257(2) Uani 1 1 d . . . . .
I4 I 0.0000 0.0000 0.58355(6) 0.0457(5) Uani 1 3 d S T P . .
I5 I 0.07944(10) 0.19569(9) 0.7500 0.0283(3) Uani 1 2 d S TU P . .
Co1 Co 0.3333 0.6667 0.53259(11) 0.0193(7) Uani 1 3 d S T P . .
N1 N 0.2847(7) 0.7581(8) 0.5768(4) 0.018(2) Uani 1 1 d . U . . .
N2 N 0.3968(7) 0.8060(7) 0.4832(4) 0.019(2) Uani 1 1 d . U . . .
C1 C 0.2348(9) 0.7371(10) 0.6245(5) 0.024(3) Uani 1 1 d . U . . .
H1A H 0.2281 0.6807 0.6444 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1933(10) 0.7940(10) 0.6454(6) 0.031(3) Uani 1 1 d . U . . .
H2A H 0.1559 0.7743 0.6775 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2091(10) 0.8853(10) 0.6164(6) 0.030(3) Uani 1 1 d . U . . .
H3A H 0.1861 0.9284 0.6307 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2604(10) 0.9083(9) 0.5657(5) 0.025(3) Uani 1 1 d . U . . .
C5 C 0.2702(11) 0.9923(11) 0.5338(6) 0.033(3) Uani 1 1 d . U . . .
H5A H 0.2408 1.0322 0.5445 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3270(9) 1.0127(9) 0.4849(5) 0.021(2) Uani 1 1 d . U . . .
H6A H 0.3363 1.0682 0.4635 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3689(9) 0.9522(9) 0.4684(5) 0.023(3) Uani 1 1 d . U . . .
C8 C 0.4261(10) 0.9704(10) 0.4210(5) 0.028(3) Uani 1 1 d . U . . .
H8A H 0.4360 1.0257 0.3992 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4674(9) 0.9127(9) 0.4053(5) 0.020(3) Uani 1 1 d . U . . .
H9A H 0.5065 0.9286 0.3738 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4497(8) 0.8238(8) 0.4388(5) 0.017(2) Uani 1 1 d . U . . .
H10A H 0.4759 0.7809 0.4285 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3562(8) 0.8665(8) 0.4983(5) 0.016(2) Uani 1 1 d . U . . .
C12 C 0.2977(9) 0.8409(9) 0.5488(5) 0.019(2) Uani 1 1 d . U . . .
O1W O 0.3333 0.6667 0.7500 0.16(3) Uani 1 6 d S T P . .


_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 I1 2.798(2) . ?
Ag1 I2 2.862(2) 10_557 ?
Ag1 I2 2.862(2) . ?
Ag1 I3 2.9356(12) . ?
Ag1 I3 2.9356(12) 10_557 ?
Ag1 Ag2B 2.982(5) . ?
Ag1 Ag2 3.211(3) . ?
Ag2 I1 2.819(3) 2_655 ?
Ag2 I3 2.830(2) 10_557 ?
Ag2 I3 2.830(2) . ?
Ag2 I5 3.254(3) 3 ?
Ag3 I4 2.8352(19) . ?
Ag3 I3 2.8493(17) . ?
Ag3 I5 2.862(2) . ?
Ag3 I5 3.0163(18) 3 ?
Ag3 Ag3 3.044(2) 3 ?
Ag3 Ag3 3.044(2) 2 ?
Ag2B I1 2.591(6) 2_655 ?
Ag2B I3 2.926(4) 10_557 ?
Ag2B I3 2.926(4) . ?
Ag2B Ag3B 3.137(8) . ?
Ag3B I5 2.670(6) . ?
Ag3B I5 2.682(5) 3 ?
Ag3B I3 2.852(3) 10_557 ?
Ag3B I3 2.852(3) . ?
I1 Ag2B 2.591(6) 3_665 ?
I1 Ag2 2.819(3) 3_665 ?
I2 I2 0.657(8) 10_557 ?
I2 Ag1 2.862(2) 2_655 ?
I2 Ag1 2.862(2) 3_665 ?
I4 Ag3 2.8352(19) 2 ?
I4 Ag3 2.8352(19) 3 ?
I5 Ag3B 2.682(5) 2 ?
I5 Ag3 2.862(2) 10_557 ?
I5 Ag3 3.0163(19) 2 ?
I5 Ag3 3.0163(19) 11_557 ?
I5 Ag2 3.254(3) 2 ?
Co1 N1 2.128(12) . ?
Co1 N1 2.128(12) 2_665 ?
Co1 N1 2.128(12) 3_565 ?
Co1 N2 2.168(10) 3_565 ?
Co1 N2 2.168(10) . ?
Co1 N2 2.168(10) 2_665 ?
N1 C12 1.336(17) . ?
N1 C1 1.345(16) . ?
N2 C10 1.299(15) . ?
N2 C11 1.357(19) . ?
C1 C2 1.37(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.44(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.419(19) . ?
C3 H3A 0.9300 . ?
C4 C5 1.42(2) . ?
C4 C12 1.42(2) . ?
C5 C6 1.418(19) . ?
C5 H5A 0.9300 . ?
C6 C7 1.38(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.395(19) . ?
C7 C11 1.397(18) . ?
C8 C9 1.33(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.465(18) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.461(16) . ?

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
I1 Ag1 I2 113.57(5) . 10_557 ?
I1 Ag1 I2 113.57(5) . . ?
I2 Ag1 I2 13.18(17) 10_557 . ?
I1 Ag1 I3 116.56(6) . . ?
I2 Ag1 I3 109.68(9) 10_557 . ?
I2 Ag1 I3 99.34(8) . . ?
I1 Ag1 I3 116.56(6) . 10_557 ?
I2 Ag1 I3 99.34(8) 10_557 10_557 ?
I2 Ag1 I3 109.68(9) . 10_557 ?
I3 Ag1 I3 99.01(5) . 10_557 ?
I1 Ag1 Ag2B 171.61(12) . . ?
I2 Ag1 Ag2B 74.76(10) 10_557 . ?
I2 Ag1 Ag2B 74.76(10) . . ?
I3 Ag1 Ag2B 59.27(5) . . ?
I3 Ag1 Ag2B 59.27(5) 10_557 . ?
I1 Ag1 Ag2 160.43(9) . . ?
I2 Ag1 Ag2 85.87(7) 10_557 . ?
I2 Ag1 Ag2 85.87(7) . . ?
I3 Ag1 Ag2 54.62(3) . . ?
I3 Ag1 Ag2 54.62(3) 10_557 . ?
I1 Ag2 I3 124.29(6) 2_655 10_557 ?
I1 Ag2 I3 124.29(6) 2_655 . ?
I3 Ag2 I3 104.13(10) 10_557 . ?
I1 Ag2 Ag1 126.69(9) 2_655 . ?
I3 Ag2 Ag1 57.74(5) 10_557 . ?
I3 Ag2 Ag1 57.74(5) . . ?
I1 Ag2 I5 109.05(8) 2_655 3 ?
I3 Ag2 I5 92.78(6) 10_557 3 ?
I3 Ag2 I5 92.78(6) . 3 ?
Ag1 Ag2 I5 124.26(10) . 3 ?
I4 Ag3 I3 120.86(6) . . ?
I4 Ag3 I5 116.20(7) . . ?
I3 Ag3 I5 110.13(5) . . ?
I4 Ag3 I5 111.45(5) . 3 ?
I3 Ag3 I5 97.61(7) . 3 ?
I5 Ag3 I5 96.02(5) . 3 ?
I4 Ag3 Ag3 57.53(3) . 3 ?
I3 Ag3 Ag3 138.42(10) . 3 ?
I5 Ag3 Ag3 104.86(5) . 3 ?
I5 Ag3 Ag3 56.35(5) 3 3 ?
I4 Ag3 Ag3 57.53(3) . 2 ?
I3 Ag3 Ag3 160.03(9) . 2 ?
I5 Ag3 Ag3 61.33(7) . 2 ?
I5 Ag3 Ag3 101.17(5) 3 2 ?
Ag3 Ag3 Ag3 60.0 3 2 ?
I1 Ag2B I3 129.67(8) 2_655 10_557 ?
I1 Ag2B I3 129.67(8) 2_655 . ?
I3 Ag2B I3 99.44(17) 10_557 . ?
I1 Ag2B Ag1 150.69(18) 2_655 . ?
I3 Ag2B Ag1 59.58(9) 10_557 . ?
I3 Ag2B Ag1 59.58(9) . . ?
I1 Ag2B Ag3B 140.75(16) 2_655 . ?
I3 Ag2B Ag3B 56.00(10) 10_557 . ?
I3 Ag2B Ag3B 56.00(10) . . ?
Ag1 Ag2B Ag3B 68.56(14) . . ?
I5 Ag3B I5 109.49(14) . 3 ?
I5 Ag3B I3 115.91(13) . 10_557 ?
I5 Ag3B I3 105.79(14) 3 10_557 ?
I5 Ag3B I3 115.91(13) . . ?
I5 Ag3B I3 105.80(14) 3 . ?
I3 Ag3B I3 103.01(13) 10_557 . ?
I5 Ag3B Ag2B 166.90(17) . . ?
I5 Ag3B Ag2B 83.62(17) 3 . ?
I3 Ag3B Ag2B 58.26(9) 10_557 . ?
I3 Ag3B Ag2B 58.26(9) . . ?
Ag2B I1 Ag1 80.92(10) 3_665 . ?
Ag1 I1 Ag2 93.74(7) . 3_665 ?
I2 I2 Ag1 83.41(8) 10_557 . ?
I2 I2 Ag1 83.42(8) 10_557 2_655 ?
Ag1 I2 Ag1 118.70(3) . 2_655 ?
I2 I2 Ag1 83.41(8) 10_557 3_665 ?
Ag1 I2 Ag1 118.70(3) . 3_665 ?
Ag1 I2 Ag1 118.70(3) 2_655 3_665 ?
Ag2 I3 Ag3 88.52(6) . . ?
Ag3B I3 Ag2B 65.74(13) . . ?
Ag2 I3 Ag1 67.65(5) . . ?
Ag3 I3 Ag1 114.15(5) . . ?
Ag3B I3 Ag1 73.13(7) . . ?
Ag2B I3 Ag1 61.15(8) . . ?
Ag3 I4 Ag3 64.94(6) 2 3 ?
Ag3 I4 Ag3 64.94(6) 2 . ?
Ag3 I4 Ag3 64.94(6) 3 . ?
Ag3B I5 Ag3B 130.51(14) . 2 ?
Ag3 I5 Ag3 83.28(8) . 10_557 ?
Ag3 I5 Ag3 62.32(6) . 2 ?
Ag3 I5 Ag3 111.91(6) 10_557 2 ?
Ag3 I5 Ag3 111.91(6) . 11_557 ?
Ag3 I5 Ag3 62.32(6) 10_557 11_557 ?
Ag3 I5 Ag3 78.16(7) 2 11_557 ?
Ag3 I5 Ag2 134.74(5) . 2 ?
Ag3 I5 Ag2 134.74(5) 10_557 2 ?
Ag3 I5 Ag2 78.32(6) 2 2 ?
Ag3 I5 Ag2 78.32(6) 11_557 2 ?
N1 Co1 N1 95.8(4) . 2_665 ?
N1 Co1 N1 95.8(4) . 3_565 ?
N1 Co1 N1 95.8(4) 2_665 3_565 ?
N1 Co1 N2 168.6(4) . 3_565 ?
N1 Co1 N2 94.8(4) 2_665 3_565 ?
N1 Co1 N2 79.0(4) 3_565 3_565 ?
N1 Co1 N2 79.0(4) . . ?
N1 Co1 N2 168.6(4) 2_665 . ?
N1 Co1 N2 94.8(4) 3_565 . ?
N2 Co1 N2 91.2(4) 3_565 . ?
N1 Co1 N2 94.8(4) . 2_665 ?
N1 Co1 N2 79.0(4) 2_665 2_665 ?
N1 Co1 N2 168.6(4) 3_565 2_665 ?
N2 Co1 N2 91.2(4) 3_565 2_665 ?
N2 Co1 N2 91.2(4) . 2_665 ?
C12 N1 C1 118.7(13) . . ?
C12 N1 Co1 112.1(8) . . ?
C1 N1 Co1 128.8(10) . . ?
C10 N2 C11 121.5(11) . . ?
C10 N2 Co1 127.0(10) . . ?
C11 N2 Co1 110.3(7) . . ?
N1 C1 C2 123.6(13) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 C3 118.4(13) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 118.8(15) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C5 C4 C3 120.8(15) . . ?
C5 C4 C12 123.0(12) . . ?
C3 C4 C12 116.2(13) . . ?
C4 C5 C6 116.9(15) . . ?
C4 C5 H5A 121.5 . . ?
C6 C5 H5A 121.5 . . ?
C7 C6 C5 121.7(13) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C6 C7 C8 123.4(13) . . ?
C6 C7 C11 122.0(12) . . ?
C8 C7 C11 114.5(14) . . ?
C9 C8 C7 123.5(13) . . ?
C9 C8 H8A 118.2 . . ?
C7 C8 H8A 118.2 . . ?
C8 C9 C10 118.4(11) . . ?
C8 C9 H9A 120.8 . . ?
C10 C9 H9A 120.8 . . ?
N2 C10 C9 118.7(13) . . ?
N2 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
N2 C11 C7 123.3(11) . . ?
N2 C11 C12 117.8(11) . . ?
C7 C11 C12 118.9(13) . . ?
N1 C12 C4 124.2(11) . . ?
N1 C12 C11 118.6(13) . . ?
C4 C12 C11 117.2(11) . . ?

_refine_diff_density_max         3.343
_refine_diff_density_min         -9.947
_refine_diff_density_rms         0.579

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_yu
_database_code_depnum_ccdc_archive 'CCDC 1013716'
_audit_update_record             
;
2015-10-04 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag14 I17, 2(C36 H24 Co N6), 15(H2 O)'
_chemical_formula_sum            'C72 H78 Ag13 Co2 I17 N12 O15'
_chemical_formula_weight         5028.93

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.7105(5)
_cell_length_b                   22.7105(5)
_cell_length_c                   22.7105(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11713.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1199
_cell_measurement_theta_min      3.3350
_cell_measurement_theta_max      24.0710

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.852
_exptl_crystal_F_000             9120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    6.929
_shelx_estimated_absorpt_T_min   0.276
_shelx_estimated_absorpt_T_max   0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_reflns_number            11489
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.836
_diffrn_reflns_theta_max         25.985
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.791
_reflns_number_total             6113
_reflns_number_gt                3603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.479
_reflns_Friedel_fraction_max     0.559
_reflns_Friedel_fraction_full    0.548


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
simu 0.01 0.02 3.8 $c   
EADP c12 c13 n1 n3   
isor  0.01 c21 c22 c23 c24   
isor 0.01 c11 c12 c13 c14 c15   
isor  0.01 c16 c17 c18 c19 c20   
isor 0.01 c1 c2 c3 c4 c5 N1 N2   
isor 0.01 c6 c7 c8 c9 c10 N3 N4   
SIMU 0.002 c13 c14   
DELU 0.002 c13 c14   
SIMU 0.002 c4 c12   
DELU 0.002 c4 c12   
SIMU 0.001 Co2 N3   
DELU 0.001 Co2 N3   
SIMU 0.001 Co1 N1   
DELU 0.001 Co1 N1 
Ag5    6   0.108271  0.899007  0.257926 10.800000  0.033070  0.028810 = 
           0.019700  0.005600 -0.000850  0.011890
Ag5'   6   0.077313  0.857781  0.265455 10.200000  0.043480  0.066200 = 
           0.023270 -0.005310 -0.004410  0.041360
The above restraints were used due to the disorder of inorganic framework and the distortion of thermal ellipsoid for phen atoms.
 _refine_diff_density_max 3.68 from I6 atom
;
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
_platon_squeeze_void_content
1 -0.153 -0.144 -0.105 2453 363 ' '
_platon_squeeze_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 875 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6113
_refine_ls_number_parameters     341
_refine_ls_number_restraints     694
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1784
_refine_ls_wR_factor_gt          0.1574
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.10488(4) 0.10488(4) 0.10488(4) 0.0302(3) Uani 1 3 d S T P . .
Ag2 Ag 0.11325(4) -0.01828(4) 0.15965(4) 0.0416(3) Uani 1 1 d . . . . .
Ag3 Ag 0.11295(4) 0.09578(4) 0.24635(4) 0.0332(2) Uani 1 1 d . . . . .
Ag4 Ag 0.10949(4) 0.01174(4) 0.34700(4) 0.0349(3) Uani 1 1 d . . . . .
Ag5 Ag 0.10827(5) -0.10099(4) 0.25793(4) 0.0272(3) Uani 0.8 1 d . . P . .
Ag5' Ag 0.0773(2) -0.1422(2) 0.26546(19) 0.0443(14) Uani 0.2 1 d . . P . .
Co1 Co 0.31647(6) 0.31647(6) 0.31647(6) 0.0200(4) Uani 1 3 d S TU P . .
Co2 Co 0.31654(6) 0.68346(6) 0.18346(6) 0.0167(4) Uani 1 3 d S TU P . .
I1 I 0.17949(3) 0.17949(3) 0.17949(3) 0.0171(2) Uani 1 3 d S T P . .
I2 I 0.01210(3) 0.05678(3) 0.17829(3) 0.02579(19) Uani 1 1 d . . . . .
I3 I 0.07588(4) 0.13279(3) 0.35707(3) 0.0363(2) Uani 1 1 d . . . . .
I4 I 0.19771(3) -0.00082(3) 0.25114(3) 0.02050(16) Uani 1 1 d . . . . .
I5 I 0.07541(4) -0.13354(3) 0.14226(3) 0.0366(2) Uani 1 1 d . . . . .
I6 I 0.17972(3) -0.17972(3) 0.32028(3) 0.0162(2) Uani 1 3 d S T P . .
I7 I 0.01023(3) -0.05605(3) 0.31959(3) 0.02222(18) Uani 1 1 d . . . . .
N1 N 0.2218(4) 0.3219(4) 0.3171(4) 0.0262(3) Uani 1 1 d . U . . .
N2 N 0.3027(4) 0.4086(4) 0.3217(4) 0.029(2) Uani 1 1 d . U . . .
N3 N 0.3220(4) 0.6816(4) 0.2777(4) 0.0262(3) Uani 1 1 d . U . . .
N4 N 0.4110(4) 0.6775(4) 0.1985(4) 0.044(3) Uani 1 1 d . U . . .
C1 C 0.1831(4) 0.2789(5) 0.3119(4) 0.0269(12) Uani 1 1 d . U . . .
H1 H 0.1969 0.2404 0.3105 0.032 Uiso 1 1 calc R U . . .
C2 C 0.1225(5) 0.2881(5) 0.3085(4) 0.0302(12) Uani 1 1 d . U . . .
H2 H 0.0967 0.2565 0.3051 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1022(5) 0.3435(4) 0.3102(4) 0.0326(10) Uani 1 1 d . U . . .
H3 H 0.0620 0.3500 0.3059 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1387(4) 0.3907(5) 0.3183(4) 0.0281(5) Uani 1 1 d . U . . .
C5 C 0.1181(5) 0.4481(5) 0.3220(5) 0.0352(10) Uani 1 1 d . U . . .
H5 H 0.0779 0.4560 0.3212 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1592(5) 0.4938(5) 0.3269(5) 0.0356(10) Uani 1 1 d . U . . .
H6 H 0.1459 0.5323 0.3303 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2217(5) 0.4824(5) 0.3268(5) 0.0363(10) Uani 1 1 d . U . . .
C8 C 0.2631(5) 0.5263(5) 0.3311(5) 0.0364(10) Uani 1 1 d . U . . .
H8 H 0.2513 0.5651 0.3372 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3223(5) 0.5127(5) 0.3265(5) 0.0386(12) Uani 1 1 d . U . . .
H9 H 0.3500 0.5427 0.3235 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3409(5) 0.4525(5) 0.3264(5) 0.0356(12) Uani 1 1 d . U . . .
H10 H 0.3808 0.4440 0.3297 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2421(5) 0.4257(5) 0.3229(5) 0.0332(9) Uani 1 1 d . U . . .
C12 C 0.2013(4) 0.3780(5) 0.3183(4) 0.0262(3) Uani 1 1 d . U . . .
C13 C 0.2796(5) 0.6842(5) 0.3172(4) 0.0262(3) Uani 1 1 d . U . . .
H13 H 0.2411 0.6807 0.3036 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2876(4) 0.6918(4) 0.3792(4) 0.0275(5) Uani 1 1 d . U . . .
H14 H 0.2557 0.6996 0.4036 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3410(4) 0.6875(5) 0.4010(5) 0.0349(10) Uani 1 1 d . U . . .
H15 H 0.3479 0.6894 0.4413 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3885(5) 0.6797(5) 0.3594(5) 0.0352(10) Uani 1 1 d . U . . .
C17 C 0.4429(5) 0.6764(5) 0.3809(5) 0.0383(10) Uani 1 1 d . U . . .
H17 H 0.4493 0.6770 0.4214 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4907(5) 0.6721(5) 0.3415(5) 0.0395(10) Uani 1 1 d . U . . .
H18 H 0.5285 0.6672 0.3564 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4824(5) 0.6750(5) 0.2805(5) 0.0421(10) Uani 1 1 d . U . . .
C20 C 0.5296(5) 0.6675(5) 0.2415(5) 0.0428(11) Uani 1 1 d . U . . .
H20 H 0.5677 0.6601 0.2545 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5152(5) 0.6722(5) 0.1805(6) 0.0433(12) Uani 1 1 d . U . . .
H21 H 0.5459 0.6735 0.1535 0.052 Uiso 1 1 calc R U . . .
C22 C 0.4521(5) 0.6750(5) 0.1570(6) 0.0436(12) Uani 1 1 d . U . . .
H22 H 0.4433 0.6750 0.1170 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4217(5) 0.6783(5) 0.2558(5) 0.0376(9) Uani 1 1 d . U . . .
C24 C 0.3760(5) 0.6799(5) 0.2966(5) 0.0353(9) Uani 1 1 d . U . . .


_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 I2 2.9003(8) 9 ?
Ag1 I2 2.9003(8) 5 ?
Ag1 I2 2.9004(8) . ?
Ag1 I1 2.9352(18) . ?
Ag1 Ag2 3.0670(10) . ?
Ag1 Ag2 3.0670(10) 5 ?
Ag1 Ag2 3.0670(10) 9 ?
Ag1 Ag3 3.2247(12) 5 ?
Ag1 Ag3 3.2247(12) 9 ?
Ag1 Ag3 3.2247(12) . ?
Ag2 I5 2.7832(12) . ?
Ag2 I2 2.8488(12) 5 ?
Ag2 I4 2.8556(12) . ?
Ag2 I2 2.8917(12) . ?
Ag2 Ag5 2.9193(13) . ?
Ag2 Ag3 3.2537(13) . ?
Ag3 I3 2.7818(11) . ?
Ag3 I1 2.8642(10) . ?
Ag3 I2 2.9017(11) . ?
Ag3 I4 2.9207(11) . ?
Ag3 Ag4 2.9790(12) . ?
Ag4 I7 2.7733(11) 7 ?
Ag4 I7 2.7999(11) . ?
Ag4 I3 2.8624(12) . ?
Ag4 I4 2.9723(11) . ?
Ag4 Ag5 3.2631(13) . ?
Ag5 Ag5' 1.183(5) . ?
Ag5 I6 2.7991(11) . ?
Ag5 I7 2.8215(12) . ?
Ag5 I5 2.8291(12) . ?
Ag5 I4 3.0537(12) . ?
Ag5' I7 2.768(5) . ?
Ag5' I6 2.772(5) . ?
Ag5' I5 2.805(4) . ?
Ag5' I4 3.096(5) 10_545 ?
Co1 N2 2.118(9) . ?
Co1 N2 2.118(9) 9 ?
Co1 N2 2.118(9) 5 ?
Co1 N1 2.152(8) . ?
Co1 N1 2.152(8) 9 ?
Co1 N1 2.152(8) 5 ?
Co2 N3 2.144(8) . ?
Co2 N3 2.144(8) 7_564 ?
Co2 N3 2.144(8) 10_655 ?
Co2 N4 2.176(10) 7_564 ?
Co2 N4 2.176(10) 10_655 ?
Co2 N4 2.176(10) . ?
I1 Ag3 2.8641(10) 9 ?
I1 Ag3 2.8641(10) 5 ?
I2 Ag2 2.8488(12) 9 ?
I4 Ag5' 3.096(5) 7 ?
I6 Ag5' 2.772(5) 7 ?
I6 Ag5' 2.772(5) 10_545 ?
I6 Ag5 2.7992(11) 7 ?
I6 Ag5 2.7992(11) 10_545 ?
I7 Ag4 2.7733(11) 10_545 ?
N1 C1 1.321(13) . ?
N1 C12 1.356(13) . ?
N2 C10 1.325(14) . ?
N2 C11 1.432(14) . ?
N3 C24 1.300(14) . ?
N3 C13 1.319(13) . ?
N4 C23 1.325(15) . ?
N4 C22 1.328(15) . ?
C1 C2 1.394(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.339(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(15) . ?
C4 C12 1.451(14) . ?
C5 C6 1.399(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.443(16) . ?
C6 H6 0.9300 . ?
C7 C11 1.371(16) . ?
C7 C8 1.375(16) . ?
C8 C9 1.384(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.431(15) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.429(15) . ?
C13 C14 1.429(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.313(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.446(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.330(15) . ?
C16 C24 1.454(15) . ?
C17 C18 1.411(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(17) . ?
C19 C23 1.490(16) . ?
C20 C21 1.429(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.530(16) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.391(16) . ?

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
I2 Ag1 I2 111.13(3) 9 5 ?
I2 Ag1 I2 111.13(3) 9 . ?
I2 Ag1 I2 111.13(3) 5 . ?
I2 Ag1 I1 107.76(3) 9 . ?
I2 Ag1 I1 107.76(3) 5 . ?
I2 Ag1 I1 107.76(3) . . ?
I2 Ag1 Ag2 147.37(6) 9 . ?
I2 Ag1 Ag2 56.95(2) 5 . ?
I2 Ag1 Ag2 57.89(2) . . ?
I1 Ag1 Ag2 104.87(3) . . ?
I2 Ag1 Ag2 56.95(2) 9 5 ?
I2 Ag1 Ag2 57.89(2) 5 5 ?
I2 Ag1 Ag2 147.37(6) . 5 ?
I1 Ag1 Ag2 104.86(3) . 5 ?
Ag2 Ag1 Ag2 113.66(3) . 5 ?
I2 Ag1 Ag2 57.89(2) 9 9 ?
I2 Ag1 Ag2 147.37(6) 5 9 ?
I2 Ag1 Ag2 56.95(2) . 9 ?
I1 Ag1 Ag2 104.86(3) . 9 ?
Ag2 Ag1 Ag2 113.66(3) . 9 ?
Ag2 Ag1 Ag2 113.66(3) 5 9 ?
I2 Ag1 Ag3 107.22(2) 9 5 ?
I2 Ag1 Ag3 56.26(2) 5 5 ?
I2 Ag1 Ag3 141.45(3) . 5 ?
I1 Ag1 Ag3 55.17(3) . 5 ?
Ag2 Ag1 Ag3 90.92(3) . 5 ?
Ag2 Ag1 Ag3 62.22(2) 5 5 ?
Ag2 Ag1 Ag3 152.81(4) 9 5 ?
I2 Ag1 Ag3 56.26(2) 9 9 ?
I2 Ag1 Ag3 141.45(3) 5 9 ?
I2 Ag1 Ag3 107.22(2) . 9 ?
I1 Ag1 Ag3 55.17(3) . 9 ?
Ag2 Ag1 Ag3 152.81(4) . 9 ?
Ag2 Ag1 Ag3 90.92(3) 5 9 ?
Ag2 Ag1 Ag3 62.22(2) 9 9 ?
Ag3 Ag1 Ag3 90.62(4) 5 9 ?
I2 Ag1 Ag3 141.45(3) 9 . ?
I2 Ag1 Ag3 107.22(2) 5 . ?
I2 Ag1 Ag3 56.25(2) . . ?
I1 Ag1 Ag3 55.17(3) . . ?
Ag2 Ag1 Ag3 62.22(2) . . ?
Ag2 Ag1 Ag3 152.81(4) 5 . ?
Ag2 Ag1 Ag3 90.92(3) 9 . ?
Ag3 Ag1 Ag3 90.62(4) 5 . ?
Ag3 Ag1 Ag3 90.62(4) 9 . ?
I5 Ag2 I2 105.75(4) . 5 ?
I5 Ag2 I4 116.19(4) . . ?
I2 Ag2 I4 102.41(4) 5 . ?
I5 Ag2 I2 109.26(4) . . ?
I2 Ag2 I2 112.90(4) 5 . ?
I4 Ag2 I2 110.20(4) . . ?
I5 Ag2 Ag5 59.43(3) . . ?
I2 Ag2 Ag5 143.41(4) 5 . ?
I4 Ag2 Ag5 63.84(3) . . ?
I2 Ag2 Ag5 103.69(4) . . ?
I5 Ag2 Ag1 141.35(5) . . ?
I2 Ag2 Ag1 58.58(2) 5 . ?
I4 Ag2 Ag1 102.13(4) . . ?
I2 Ag2 Ag1 58.16(2) . . ?
Ag5 Ag2 Ag1 153.44(4) . . ?
I5 Ag2 Ag3 146.51(4) . . ?
I2 Ag2 Ag3 107.73(4) 5 . ?
I4 Ag2 Ag3 56.67(3) . . ?
I2 Ag2 Ag3 55.98(3) . . ?
Ag5 Ag2 Ag3 92.84(3) . . ?
Ag1 Ag2 Ag3 61.27(3) . . ?
I3 Ag3 I1 115.99(4) . . ?
I3 Ag3 I2 109.57(4) . . ?
I1 Ag3 I2 109.68(4) . . ?
I3 Ag3 I4 113.12(3) . . ?
I1 Ag3 I4 99.82(3) . . ?
I2 Ag3 I4 108.11(3) . . ?
I3 Ag3 Ag4 59.47(3) . . ?
I1 Ag3 Ag4 147.77(4) . . ?
I2 Ag3 Ag4 101.09(3) . . ?
I4 Ag3 Ag4 60.50(3) . . ?
I3 Ag3 Ag1 149.77(4) . . ?
I1 Ag3 Ag1 57.27(3) . . ?
I2 Ag3 Ag1 56.22(3) . . ?
I4 Ag3 Ag1 97.05(3) . . ?
Ag4 Ag3 Ag1 143.52(4) . . ?
I3 Ag3 Ag2 142.02(4) . . ?
I1 Ag3 Ag2 101.92(3) . . ?
I2 Ag3 Ag2 55.69(3) . . ?
I4 Ag3 Ag2 54.77(3) . . ?
Ag4 Ag3 Ag2 87.38(3) . . ?
Ag1 Ag3 Ag2 56.51(3) . . ?
I7 Ag4 I7 123.04(4) 7 . ?
I7 Ag4 I3 105.32(3) 7 . ?
I7 Ag4 I3 109.34(4) . . ?
I7 Ag4 I4 99.95(3) 7 . ?
I7 Ag4 I4 109.09(3) . . ?
I3 Ag4 I4 109.29(3) . . ?
I7 Ag4 Ag3 135.17(4) 7 . ?
I7 Ag4 Ag3 101.70(3) . . ?
I3 Ag4 Ag3 56.83(3) . . ?
I4 Ag4 Ag3 58.78(3) . . ?
I7 Ag4 Ag5 110.86(4) 7 . ?
I7 Ag4 Ag5 54.83(3) . . ?
I3 Ag4 Ag5 143.21(4) . . ?
I4 Ag4 Ag5 58.42(3) . . ?
Ag3 Ag4 Ag5 91.56(3) . . ?
Ag5' Ag5 I6 76.5(2) . . ?
Ag5' Ag5 I7 75.3(2) . . ?
I6 Ag5 I7 115.94(4) . . ?
Ag5' Ag5 I5 76.7(2) . . ?
I6 Ag5 I5 117.12(4) . . ?
I7 Ag5 I5 110.31(4) . . ?
Ag5' Ag5 Ag2 130.0(2) . . ?
I6 Ag5 Ag2 140.83(5) . . ?
I7 Ag5 Ag2 100.21(4) . . ?
I5 Ag5 Ag2 57.89(3) . . ?
Ag5' Ag5 I4 172.7(2) . . ?
I6 Ag5 I4 96.65(3) . . ?
I7 Ag5 I4 106.29(4) . . ?
I5 Ag5 I4 108.86(4) . . ?
Ag2 Ag5 I4 57.07(3) . . ?
Ag5' Ag5 Ag4 122.4(2) . . ?
I6 Ag5 Ag4 100.52(4) . . ?
I7 Ag5 Ag4 54.21(3) . . ?
I5 Ag5 Ag4 141.52(4) . . ?
Ag2 Ag5 Ag4 88.21(4) . . ?
I4 Ag5 Ag4 56.02(3) . . ?
Ag5 Ag5' I7 80.3(2) . . ?
Ag5 Ag5' I6 79.0(2) . . ?
I7 Ag5' I6 118.65(16) . . ?
Ag5 Ag5' I5 79.0(2) . . ?
I7 Ag5' I5 112.63(16) . . ?
I6 Ag5' I5 118.85(16) . . ?
Ag5 Ag5' I4 172.5(3) . 10_545 ?
I7 Ag5' I4 97.14(14) . 10_545 ?
I6 Ag5' I4 96.26(14) . 10_545 ?
I5 Ag5' I4 108.41(15) . 10_545 ?
N2 Co1 N2 95.6(3) . 9 ?
N2 Co1 N2 95.6(3) . 5 ?
N2 Co1 N2 95.6(3) 9 5 ?
N2 Co1 N1 78.2(3) . . ?
N2 Co1 N1 169.6(3) 9 . ?
N2 Co1 N1 93.3(3) 5 . ?
N2 Co1 N1 93.3(3) . 9 ?
N2 Co1 N1 78.2(3) 9 9 ?
N2 Co1 N1 169.6(3) 5 9 ?
N1 Co1 N1 93.7(3) . 9 ?
N2 Co1 N1 169.6(3) . 5 ?
N2 Co1 N1 93.3(3) 9 5 ?
N2 Co1 N1 78.2(3) 5 5 ?
N1 Co1 N1 93.7(3) . 5 ?
N1 Co1 N1 93.7(3) 9 5 ?
N3 Co2 N3 94.4(3) . 7_564 ?
N3 Co2 N3 94.4(3) . 10_655 ?
N3 Co2 N3 94.4(3) 7_564 10_655 ?
N3 Co2 N4 92.9(3) . 7_564 ?
N3 Co2 N4 77.6(3) 7_564 7_564 ?
N3 Co2 N4 169.5(3) 10_655 7_564 ?
N3 Co2 N4 169.5(3) . 10_655 ?
N3 Co2 N4 92.9(3) 7_564 10_655 ?
N3 Co2 N4 77.6(3) 10_655 10_655 ?
N4 Co2 N4 95.9(3) 7_564 10_655 ?
N3 Co2 N4 77.6(3) . . ?
N3 Co2 N4 169.5(3) 7_564 . ?
N3 Co2 N4 92.9(3) 10_655 . ?
N4 Co2 N4 95.9(4) 7_564 . ?
N4 Co2 N4 95.9(4) 10_655 . ?
Ag3 I1 Ag3 106.34(3) 9 5 ?
Ag3 I1 Ag3 106.34(3) 9 . ?
Ag3 I1 Ag3 106.34(3) 5 . ?
Ag3 I1 Ag1 67.55(3) 9 . ?
Ag3 I1 Ag1 67.55(3) 5 . ?
Ag3 I1 Ag1 67.55(3) . . ?
Ag2 I2 Ag2 126.87(4) 9 . ?
Ag2 I2 Ag1 64.47(2) 9 . ?
Ag2 I2 Ag1 63.95(2) . . ?
Ag2 I2 Ag3 102.53(3) 9 . ?
Ag2 I2 Ag3 68.34(3) . . ?
Ag1 I2 Ag3 67.53(3) . . ?
Ag3 I3 Ag4 63.70(3) . . ?
Ag2 I4 Ag3 68.56(3) . . ?
Ag2 I4 Ag4 95.36(3) . . ?
Ag3 I4 Ag4 60.72(3) . . ?
Ag2 I4 Ag5 59.10(3) . . ?
Ag3 I4 Ag5 97.07(3) . . ?
Ag4 I4 Ag5 65.55(3) . . ?
Ag2 I4 Ag5' 132.29(9) . 7 ?
Ag3 I4 Ag5' 128.96(9) . 7 ?
Ag4 I4 Ag5' 70.31(9) . 7 ?
Ag5 I4 Ag5' 73.87(8) . 7 ?
Ag2 I5 Ag5' 85.40(11) . . ?
Ag2 I5 Ag5 62.68(3) . . ?
Ag5' I5 Ag5 24.24(10) . . ?
Ag5' I6 Ag5' 104.90(11) 7 10_545 ?
Ag5' I6 Ag5' 104.90(11) 7 . ?
Ag5' I6 Ag5' 104.90(11) 10_545 . ?
Ag5' I6 Ag5 83.10(10) 7 . ?
Ag5' I6 Ag5 122.22(11) 10_545 . ?
Ag5' I6 Ag5 24.52(11) . . ?
Ag5' I6 Ag5 24.52(11) 7 7 ?
Ag5' I6 Ag5 83.10(10) 10_545 7 ?
Ag5' I6 Ag5 122.22(11) . 7 ?
Ag5 I6 Ag5 104.25(3) . 7 ?
Ag5' I6 Ag5 122.22(11) 7 10_545 ?
Ag5' I6 Ag5 24.52(11) 10_545 10_545 ?
Ag5' I6 Ag5 83.10(10) . 10_545 ?
Ag5 I6 Ag5 104.25(3) . 10_545 ?
Ag5 I6 Ag5 104.25(3) 7 10_545 ?
Ag5' I7 Ag4 78.21(10) . 10_545 ?
Ag5' I7 Ag4 92.54(10) . . ?
Ag4 I7 Ag4 116.88(4) 10_545 . ?
Ag5' I7 Ag5 24.42(10) . . ?
Ag4 I7 Ag5 98.22(3) 10_545 . ?
Ag4 I7 Ag5 70.97(3) . . ?
C1 N1 C12 117.8(9) . . ?
C1 N1 Co1 128.5(7) . . ?
C12 N1 Co1 113.5(7) . . ?
C10 N2 C11 115.1(9) . . ?
C10 N2 Co1 130.7(8) . . ?
C11 N2 Co1 114.2(7) . . ?
C24 N3 C13 117.8(9) . . ?
C24 N3 Co2 112.6(7) . . ?
C13 N3 Co2 129.5(7) . . ?
C23 N4 C22 124.6(10) . . ?
C23 N4 Co2 109.6(7) . . ?
C22 N4 Co2 125.8(8) . . ?
N1 C1 C2 123.5(10) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.7(10) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 122.1(11) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 122.8(10) . . ?
C3 C4 C12 115.9(10) . . ?
C5 C4 C12 121.2(10) . . ?
C4 C5 C6 118.5(10) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 121.5(10) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C11 C7 C8 117.1(11) . . ?
C11 C7 C6 120.1(10) . . ?
C8 C7 C6 122.8(11) . . ?
C7 C8 C9 119.7(11) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 120.1(11) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 121.7(11) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C7 C11 C12 119.8(10) . . ?
C7 C11 N2 125.5(10) . . ?
C12 C11 N2 114.7(9) . . ?
N1 C12 C11 119.3(9) . . ?
N1 C12 C4 121.7(9) . . ?
C11 C12 C4 118.9(10) . . ?
N3 C13 C14 125.6(9) . . ?
N3 C13 H13 117.2 . . ?
C14 C13 H13 117.2 . . ?
C15 C14 C13 118.7(10) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 116.9(10) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
C17 C16 C15 117.3(10) . . ?
C17 C16 C24 122.9(11) . . ?
C15 C16 C24 119.7(10) . . ?
C16 C17 C18 119.0(11) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 121.4(11) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 121.1(11) . . ?
C20 C19 C23 118.5(11) . . ?
C18 C19 C23 119.9(10) . . ?
C19 C20 C21 115.4(11) . . ?
C19 C20 H20 122.3 . . ?
C21 C20 H20 122.3 . . ?
C20 C21 C22 123.8(11) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
N4 C22 C21 114.3(11) . . ?
N4 C22 H22 122.8 . . ?
C21 C22 H22 122.8 . . ?
N4 C23 C24 121.1(10) . . ?
N4 C23 C19 122.6(10) . . ?
C24 C23 C19 116.2(10) . . ?
N3 C24 C23 119.1(10) . . ?
N3 C24 C16 120.5(10) . . ?
C23 C24 C16 120.4(10) . . ?

_refine_diff_density_max         3.597
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.264

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_yu
_database_code_depnum_ccdc_archive 'CCDC 1414140'
_audit_update_record             
;
2015-10-04 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(Ag8 I11), 4(C36 H24 Cu N6), 2(H2 O)'
_chemical_formula_sum            'C144 H100 Ag24 Cu4 I33 N24 O2'
_chemical_formula_weight         9229.21

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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.868(3)
_cell_length_b                   14.868(3)
_cell_length_c                   25.012(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4788.2(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1866
_cell_measurement_theta_min      2.9040
_cell_measurement_theta_max      27.0070

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.201
_exptl_crystal_F_000             4141
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    8.193
_shelx_estimated_absorpt_T_min   0.266
_shelx_estimated_absorpt_T_max   0.639
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2512
_exptl_absorpt_correction_T_max  0.6241
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_reflns_number            10452
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.859
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3225
_reflns_number_gt                2046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
isor 0.01 $c $n $ag $i   
size 0.22  0.18  0.06   
dfix c4 c5 1.4   
dfix c2 c3 1.4   
dfix c9 c10 1.4   
dfix c1 c2 1.4   
Delu 0.01 c6 c7   
Delu 0.01 c4 c5  
Ag2    5   0.694426  0.113589  0.750000 10.250000  0.090010  0.097110 = 
           0.075700  0.000000  0.000000  0.028510
Ag2'   5   0.712399  0.075932  0.750000 10.250000  0.071120  0.076050 = 
           0.058820  0.000000  0.000000  0.036240 
I5     6   0.666667  0.333333  0.750000 10.083330  0.071150  0.071150 = 
           0.079380  0.000000  0.000000  0.035570
I5'    6   0.666667  0.333333  0.723233 10.083330  0.057020  0.057020 = 
           0.053430  0.000000  0.000000  0.028510
The above restraints were used due to the disorder of inorganic framework and the distortion of thermal ellipsoid for phen atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0879P)²+1235.6775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3225
_refine_ls_number_parameters     195
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.2204
_refine_ls_R_factor_gt           0.1696
_refine_ls_wR_factor_ref         0.4104
_refine_ls_wR_factor_gt          0.3761
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I3 I 0.83399(7) 0.19159(7) 0.66101(3) 0.0612(3) Uani 1 1 d . U . . .
I2 I 0.80070(10) -0.08554(11) 0.7500 0.0657(4) Uani 1 2 d S TU P . .
I4 I 1.03520(11) 0.52986(11) 0.7500 0.0730(5) Uani 1 2 d S TU P . .
Ag3 Ag 0.85960(16) 0.33212(15) 0.7500 0.0864(7) Uani 1 2 d S TU P . .
I1 I 1.0000 0.0000 0.58731(8) 0.1086(8) Uani 1 3 d S TU P . .
Ag1 Ag 0.94776(13) 0.08707(14) 0.67609(7) 0.1117(7) Uani 1 1 d . U . . .
I5 I 0.6667 0.3333 0.7500 0.0739(13) Uani 0.5 6 d S TU P . .
I5' I 0.6667 0.3333 0.7232(3) 0.0558(13) Uani 0.25 3 d S TU P . .
Cu1 Cu 0.6667 0.3333 0.03217(9) 0.0439(6) Uani 1 3 d S T P . .
I6 I 0.9032(4) 0.1184(4) 0.7500 0.1512(19) Uani 0.5 2 d S TU P . .
N1 N 0.8039(7) 0.3948(7) -0.0156(4) 0.046(2) Uani 1 1 d . U . . .
N2 N 0.7564(7) 0.2839(7) 0.0768(4) 0.051(2) Uani 1 1 d . U . . .
C12 C 0.8618(7) 0.3541(7) 0.0003(4) 0.034(2) Uani 1 1 d . U . . .
C7 C 0.9019(8) 0.2545(8) 0.0666(5) 0.046(2) Uani 1 1 d . U . . .
C9 C 0.7966(5) 0.2012(5) 0.1426(5) 0.067(3) Uani 1 1 d D U . . .
H9 H 0.7811 0.1685 0.1757 0.081 Uiso 1 1 calc R U . . .
C11 C 0.8401(9) 0.2962(9) 0.0471(5) 0.052(2) Uani 1 1 d . U . . .
C8 C 0.8828(11) 0.2125(11) 0.1154(6) 0.069(3) Uani 1 1 d . U . . .
H8 H 0.9262 0.1914 0.1307 0.082 Uiso 1 1 calc R U . . .
C10 C 0.7319(5) 0.2361(5) 0.1228(5) 0.065(3) Uani 1 1 d D U . . .
H10 H 0.6735 0.2259 0.1417 0.078 Uiso 1 1 calc R U . . .
Ag2 Ag 0.6944(3) 0.1136(3) 0.7500 0.0957(15) Uani 0.5 2 d S TU P . .
Ag2' Ag 0.7124(2) 0.0759(3) 0.7500 0.0689(10) Uani 0.5 2 d S TU P . .
C4 C 0.9483(5) 0.3659(5) -0.0318(5) 0.060(2) Uani 1 1 d D U . . .
C2 C 0.9078(3) 0.4636(5) -0.0940(3) 0.056(2) Uani 1 1 d D U . . .
H2 H 0.9233 0.5022 -0.1253 0.067 Uiso 1 1 calc R U . . .
C3 C 0.9707(4) 0.4243(5) -0.0774(5) 0.061(2) Uani 1 1 d D U . . .
H3 H 1.0287 0.4377 -0.0975 0.074 Uiso 1 1 calc R U . . .
C1 C 0.8210(5) 0.4449(8) -0.0633(4) 0.063(2) Uani 1 1 d D U . . .
H1 H 0.7758 0.4665 -0.0754 0.076 Uiso 1 1 calc R U . . .
C5 C 1.0089(5) 0.3237(5) -0.0140(5) 0.070(2) Uani 1 1 d D U . . .
H5 H 1.0644 0.3325 -0.0349 0.084 Uiso 1 1 calc R U . . .
C6 C 0.9889(11) 0.2682(11) 0.0347(6) 0.071(2) Uani 1 1 d . U . . .
H6 H 1.0305 0.2414 0.0458 0.085 Uiso 1 1 calc R U . . .
O1 O 0.6667 0.3333 0.2500 0.18(2) Uani 1 6 d S T P . .


_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
I3 Ag1 2.837(3) . ?
I3 Ag2' 2.8409(19) . ?
I3 Ag2 2.863(3) . ?
I3 I6 2.884(5) . ?
I3 Ag3 2.9444(18) . ?
I2 I6 2.626(6) . ?
I2 I6 2.736(6) 2_645 ?
I2 Ag1 2.859(2) 11_647 ?
I2 Ag1 2.859(2) 2_645 ?
I2 Ag1 3.0286(19) 10_557 ?
I2 Ag1 3.0286(19) . ?
I2 Ag2' 3.262(5) . ?
I4 Ag2 2.673(4) 2_655 ?
I4 Ag3 2.790(2) . ?
I4 Ag2' 2.804(4) 2_655 ?
Ag3 I5 2.878(3) . ?
Ag3 Ag2 2.934(4) . ?
Ag3 I3 2.9443(18) 10_557 ?
Ag3 I5' 2.954(3) . ?
Ag3 I5' 2.954(3) 10_557 ?
Ag3 Ag2' 3.311(4) . ?
I1 Ag1 2.866(3) . ?
I1 Ag1 2.866(3) 3_765 ?
I1 Ag1 2.866(3) 2_645 ?
Ag1 I6 2.094(4) . ?
Ag1 I2 2.859(2) 3_765 ?
Ag1 Ag1 3.139(4) 2_645 ?
Ag1 Ag1 3.139(4) 3_765 ?
I5 I5' 0.669(6) 10_557 ?
I5 I5' 0.669(6) . ?
I5 Ag3 2.878(3) 3_665 ?
I5 Ag3 2.878(3) 2_655 ?
I5' I5' 1.339(13) 10_557 ?
I5' Ag3 2.954(3) 3_665 ?
I5' Ag3 2.954(3) 2_655 ?
Cu1 N2 2.133(12) . ?
Cu1 N2 2.133(12) 3_665 ?
Cu1 N2 2.133(12) 2_655 ?
Cu1 N1 2.135(9) 3_665 ?
Cu1 N1 2.135(9) 2_655 ?
Cu1 N1 2.135(9) . ?
I6 Ag1 2.094(4) 10_557 ?
I6 Ag2' 2.579(7) . ?
I6 I2 2.736(6) 3_765 ?
I6 I3 2.883(5) 10_557 ?
I6 Ag2 3.068(9) . ?
N1 C12 1.337(17) . ?
N1 C1 1.362(14) . ?
N2 C10 1.305(15) . ?
N2 C11 1.380(18) . ?
C12 C11 1.392(16) . ?
C12 C4 1.449(14) . ?
C7 C8 1.336(19) . ?
C7 C11 1.43(2) . ?
C7 C6 1.44(2) . ?
C9 C8 1.384(19) . ?
C9 C10 1.393(11) . ?
Ag2 Ag2' 0.731(7) . ?
Ag2 I4 2.673(4) 3_665 ?
Ag2 I3 2.863(3) 10_557 ?
Ag2' I4 2.804(4) 3_665 ?
Ag2' I3 2.8408(19) 10_557 ?
C4 C3 1.369(15) . ?
C4 C5 1.404(11) . ?
C2 C3 1.390(10) . ?
C2 C1 1.404(10) . ?
C5 C6 1.417(19) . ?

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 I3 Ag2' 86.41(10) . . ?
Ag1 I3 Ag2 100.64(13) . . ?
Ag2' I3 Ag2 14.72(15) . . ?
Ag1 I3 I6 42.93(12) . . ?
Ag2' I3 I6 53.55(13) . . ?
Ag2 I3 I6 64.54(15) . . ?
Ag1 I3 Ag3 112.78(7) . . ?
Ag2' I3 Ag3 69.79(7) . . ?
Ag2 I3 Ag3 60.67(9) . . ?
I6 I3 Ag3 74.94(12) . . ?
I6 I2 I6 127.5(3) . 2_645 ?
I6 I2 Ag1 103.89(13) . 11_647 ?
I6 I2 Ag1 43.88(7) 2_645 11_647 ?
I6 I2 Ag1 103.89(13) . 2_645 ?
I6 I2 Ag1 43.88(7) 2_645 2_645 ?
Ag1 I2 Ag1 80.56(8) 11_647 2_645 ?
I6 I2 Ag1 42.72(8) . 10_557 ?
I6 I2 Ag1 102.23(13) 2_645 10_557 ?
Ag1 I2 Ag1 64.36(9) 11_647 10_557 ?
Ag1 I2 Ag1 110.89(9) 2_645 10_557 ?
I6 I2 Ag1 42.72(8) . . ?
I6 I2 Ag1 102.23(13) 2_645 . ?
Ag1 I2 Ag1 110.89(9) 11_647 . ?
Ag1 I2 Ag1 64.36(9) 2_645 . ?
Ag1 I2 Ag1 75.23(7) 10_557 . ?
I6 I2 Ag2' 50.56(16) . . ?
I6 I2 Ag2' 178.03(16) 2_645 . ?
Ag1 I2 Ag2' 135.38(5) 11_647 . ?
Ag1 I2 Ag2' 135.38(5) 2_645 . ?
Ag1 I2 Ag2' 76.24(7) 10_557 . ?
Ag1 I2 Ag2' 76.24(7) . . ?
Ag2 I4 Ag3 80.08(15) 2_655 . ?
Ag2 I4 Ag2' 15.10(15) 2_655 2_655 ?
Ag3 I4 Ag2' 95.17(11) . 2_655 ?
I4 Ag3 I5 113.83(9) . . ?
I4 Ag3 Ag2 172.32(16) . . ?
I5 Ag3 Ag2 73.85(13) . . ?
I4 Ag3 I3 117.95(6) . 10_557 ?
I5 Ag3 I3 103.23(5) . 10_557 ?
Ag2 Ag3 I3 58.30(6) . 10_557 ?
I4 Ag3 I3 117.94(6) . . ?
I5 Ag3 I3 103.23(5) . . ?
Ag2 Ag3 I3 58.30(6) . . ?
I3 Ag3 I3 98.22(8) 10_557 . ?
I4 Ag3 I5' 113.17(9) . . ?
I5 Ag3 I5' 13.10(12) . . ?
Ag2 Ag3 I5' 74.28(12) . . ?
I3 Ag3 I5' 113.21(11) 10_557 . ?
I3 Ag3 I5' 92.95(10) . . ?
I4 Ag3 I5' 113.17(9) . 10_557 ?
I5 Ag3 I5' 13.10(12) . 10_557 ?
Ag2 Ag3 I5' 74.28(12) . 10_557 ?
I3 Ag3 I5' 92.96(10) 10_557 10_557 ?
I3 Ag3 I5' 113.21(11) . 10_557 ?
I5' Ag3 I5' 26.2(2) . 10_557 ?
I4 Ag3 Ag2' 160.79(13) . . ?
I5 Ag3 Ag2' 85.39(9) . . ?
Ag2 Ag3 Ag2' 11.54(14) . . ?
I3 Ag3 Ag2' 53.63(4) 10_557 . ?
I3 Ag3 Ag2' 53.63(4) . . ?
I5' Ag3 Ag2' 85.51(8) . . ?
I5' Ag3 Ag2' 85.51(8) 10_557 . ?
Ag1 I1 Ag1 66.40(8) . 3_765 ?
Ag1 I1 Ag1 66.40(8) . 2_645 ?
Ag1 I1 Ag1 66.40(8) 3_765 2_645 ?
I6 Ag1 I3 69.72(19) . . ?
I6 Ag1 I2 64.92(15) . 3_765 ?
I3 Ag1 I2 110.09(7) . 3_765 ?
I6 Ag1 I1 166.4(2) . . ?
I3 Ag1 I1 120.99(7) . . ?
I2 Ag1 I1 114.50(8) 3_765 . ?
I6 Ag1 I2 58.33(15) . . ?
I3 Ag1 I2 99.77(7) . . ?
I2 Ag1 I2 98.44(6) 3_765 . ?
I1 Ag1 I2 109.52(7) . . ?
I6 Ag1 Ag1 109.75(18) . 2_645 ?
I3 Ag1 Ag1 139.78(7) . 2_645 ?
I2 Ag1 Ag1 104.91(6) 3_765 2_645 ?
I1 Ag1 Ag1 56.80(4) . 2_645 ?
I2 Ag1 Ag1 55.20(6) . 2_645 ?
I6 Ag1 Ag1 116.82(18) . 3_765 ?
I3 Ag1 Ag1 158.29(7) . 3_765 ?
I2 Ag1 Ag1 60.44(7) 3_765 3_765 ?
I1 Ag1 Ag1 56.80(4) . 3_765 ?
I2 Ag1 Ag1 100.97(6) . 3_765 ?
Ag1 Ag1 Ag1 60.0 2_645 3_765 ?
I5' I5 I5' 180.0 10_557 . ?
I5' I5 Ag3 90.005(3) 10_557 . ?
I5' I5 Ag3 90.000(2) . . ?
I5' I5 Ag3 90.000(5) 10_557 3_665 ?
I5' I5 Ag3 90.000(5) . 3_665 ?
Ag3 I5 Ag3 120.0 . 3_665 ?
I5' I5 Ag3 89.995(2) 10_557 2_655 ?
I5' I5 Ag3 90.000(2) . 2_655 ?
Ag3 I5 Ag3 120.000(1) . 2_655 ?
Ag3 I5 Ag3 120.0 3_665 2_655 ?
I5 I5' I5' 0.003(1) . 10_557 ?
I5 I5' Ag3 76.90(12) . . ?
I5' I5' Ag3 76.91(12) 10_557 . ?
I5 I5' Ag3 76.90(12) . 3_665 ?
I5' I5' Ag3 76.90(12) 10_557 3_665 ?
Ag3 I5' Ag3 115.02(9) . 3_665 ?
I5 I5' Ag3 76.90(12) . 2_655 ?
I5' I5' Ag3 76.90(12) 10_557 2_655 ?
Ag3 I5' Ag3 115.02(9) . 2_655 ?
Ag3 I5' Ag3 115.02(9) 3_665 2_655 ?
N2 Cu1 N2 95.1(4) . 3_665 ?
N2 Cu1 N2 95.1(4) . 2_655 ?
N2 Cu1 N2 95.1(4) 3_665 2_655 ?
N2 Cu1 N1 94.9(4) . 3_665 ?
N2 Cu1 N1 79.1(4) 3_665 3_665 ?
N2 Cu1 N1 168.9(4) 2_655 3_665 ?
N2 Cu1 N1 168.9(4) . 2_655 ?
N2 Cu1 N1 94.9(4) 3_665 2_655 ?
N2 Cu1 N1 79.1(4) 2_655 2_655 ?
N1 Cu1 N1 91.8(4) 3_665 2_655 ?
N2 Cu1 N1 79.1(4) . . ?
N2 Cu1 N1 168.9(4) 3_665 . ?
N2 Cu1 N1 94.9(4) 2_655 . ?
N1 Cu1 N1 91.8(4) 3_665 . ?
N1 Cu1 N1 91.8(4) 2_655 . ?
Ag1 I6 Ag1 124.0(4) 10_557 . ?
Ag1 I6 Ag2' 112.17(15) 10_557 . ?
Ag1 I6 Ag2' 112.17(15) . . ?
Ag1 I6 I2 78.95(18) 10_557 . ?
Ag1 I6 I2 78.95(18) . . ?
Ag2' I6 I2 77.59(16) . . ?
Ag1 I6 I2 71.19(17) 10_557 3_765 ?
Ag1 I6 I2 71.19(17) . 3_765 ?
Ag2' I6 I2 169.9(3) . 3_765 ?
I2 I6 I2 112.5(3) . 3_765 ?
Ag1 I6 I3 67.35(9) 10_557 10_557 ?
Ag1 I6 I3 168.0(3) . 10_557 ?
Ag2' I6 I3 62.38(14) . 10_557 ?
I2 I6 I3 108.97(12) . 10_557 ?
I2 I6 I3 112.33(11) 3_765 10_557 ?
Ag1 I6 I3 168.0(3) 10_557 . ?
Ag1 I6 I3 67.35(9) . . ?
Ag2' I6 I3 62.38(14) . . ?
I2 I6 I3 108.97(12) . . ?
I2 I6 I3 112.33(11) 3_765 . ?
I3 I6 I3 101.1(2) 10_557 . ?
Ag1 I6 Ag2 115.09(17) 10_557 . ?
Ag1 I6 Ag2 115.09(17) . . ?
Ag2' I6 Ag2 11.09(12) . . ?
I2 I6 Ag2 88.67(17) . . ?
I2 I6 Ag2 158.8(3) 3_765 . ?
I3 I6 Ag2 57.41(13) 10_557 . ?
I3 I6 Ag2 57.41(13) . . ?
C12 N1 C1 121.4(10) . . ?
C12 N1 Cu1 109.5(7) . . ?
C1 N1 Cu1 127.0(8) . . ?
C10 N2 C11 122.4(12) . . ?
C10 N2 Cu1 126.6(8) . . ?
C11 N2 Cu1 110.5(8) . . ?
N1 C12 C11 121.8(11) . . ?
N1 C12 C4 120.9(9) . . ?
C11 C12 C4 117.3(11) . . ?
C8 C7 C11 118.9(13) . . ?
C8 C7 C6 122.4(15) . . ?
C11 C7 C6 118.4(12) . . ?
C8 C9 C10 123.4(12) . . ?
N2 C11 C12 116.7(13) . . ?
N2 C11 C7 119.5(11) . . ?
C12 C11 C7 123.7(12) . . ?
C7 C8 C9 118.2(16) . . ?
N2 C10 C9 117.3(9) . . ?
Ag2' Ag2 I4 92.7(4) . 3_665 ?
Ag2' Ag2 I3 80.9(3) . 10_557 ?
I4 Ag2 I3 127.99(6) 3_665 10_557 ?
Ag2' Ag2 I3 80.9(3) . . ?
I4 Ag2 I3 127.99(6) 3_665 . ?
I3 Ag2 I3 102.04(14) 10_557 . ?
Ag2' Ag2 Ag3 115.1(4) . . ?
I4 Ag2 Ag3 152.2(3) 3_665 . ?
I3 Ag2 Ag3 61.03(7) 10_557 . ?
I3 Ag2 Ag3 61.03(7) . . ?
Ag2' Ag2 I6 42.7(4) . . ?
I4 Ag2 I6 135.4(2) 3_665 . ?
I3 Ag2 I6 58.05(10) 10_557 . ?
I3 Ag2 I6 58.05(10) . . ?
Ag3 Ag2 I6 72.38(15) . . ?
Ag2 Ag2' I6 126.2(4) . . ?
Ag2 Ag2' I4 72.2(4) . 3_665 ?
I6 Ag2' I4 161.6(2) . 3_665 ?
Ag2 Ag2' I3 84.4(2) . 10_557 ?
I6 Ag2' I3 64.07(9) . 10_557 ?
I4 Ag2' I3 123.68(8) 3_665 10_557 ?
Ag2 Ag2' I3 84.4(2) . . ?
I6 Ag2' I3 64.07(9) . . ?
I4 Ag2' I3 123.67(8) 3_665 . ?
I3 Ag2' I3 103.16(9) 10_557 . ?
Ag2 Ag2' I2 178.1(4) . . ?
I6 Ag2' I2 51.85(16) . . ?
I4 Ag2' I2 109.71(11) 3_665 . ?
I3 Ag2' I2 94.42(10) 10_557 . ?
I3 Ag2' I2 94.42(10) . . ?
Ag2 Ag2' Ag3 53.4(4) . . ?
I6 Ag2' Ag3 72.83(16) . . ?
I4 Ag2' Ag3 125.61(16) 3_665 . ?
I3 Ag2' Ag3 56.57(6) 10_557 . ?
I3 Ag2' Ag3 56.57(6) . . ?
I2 Ag2' Ag3 124.68(12) . . ?
C3 C4 C5 122.7(8) . . ?
C3 C4 C12 117.3(8) . . ?
C5 C4 C12 119.9(10) . . ?
C3 C2 C1 119.9(8) . . ?
C4 C3 C2 120.9(8) . . ?
N1 C1 C2 119.3(10) . . ?
C4 C5 C6 122.6(11) . . ?
C5 C6 C7 118.0(14) . . ?

_refine_diff_density_max         2.874
_refine_diff_density_min         -4.242
_refine_diff_density_rms         0.514

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_yu
_database_code_depnum_ccdc_archive 'CCDC 1414141'
_audit_update_record             
;
2015-10-04 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag14 I17, 2(C36 H24 Cd N6), 15(H2O)'
_chemical_formula_sum            'C72 H78 Ag14 Cd2 I17 N12 O15'
_chemical_formula_weight         5243.74

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'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           199
_space_group_name_H-M_alt        'I 21 3'
_space_group_name_Hall           'I 2b 2c 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.9931(2)
_cell_length_b                   22.9931(2)
_cell_length_c                   22.9931(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12156.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1605
_cell_measurement_theta_min      3.3000
_cell_measurement_theta_max      23.4540

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.865
_exptl_crystal_F_000             9476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.910
_shelx_estimated_absorpt_T_min   0.231
_shelx_estimated_absorpt_T_max   0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_reflns_number            5893
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.801
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.848
_reflns_number_total             3402
_reflns_number_gt                2439
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.582
_reflns_Friedel_fraction_max     0.680
_reflns_Friedel_fraction_full    0.672

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
delu 0.01 c4 c5 
isor 0.01 $c $n $ag $i 
delu 0.01 c8 c9 
delu 0.01 c10 c9 
damp 5000 
dfix c10 n2 1.3 
dfix c7 c9 2.4 
dfix c9 c10 1.4 
dfix c8 c9 1.42 
dfix c7 c8 1.42 
dfix c7 c11 1.3 
dfix c4 c5 1.4 
dfix c5 c6 1.4 
simu 0.01 0.02 3.8 ag1 I3  I4 ag2 
Ag3    4   1.006793  0.150252  0.139612 10.500000  0.060990  0.079590 = 
           0.087120 -0.018140  0.006650 -0.001210
Ag3'   4   1.018388  0.102915  0.175990 10.500000  0.091720  0.133230 = 
           0.103980 -0.034570  0.009200 -0.018300
The above restraints were used due to the disorder of inorganic framework and the distortion of thermal ellipsoid for phen atoms.
;
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
_platon_squeeze_void_content
1 0.002 0.244 0.618 2822 674 ' '
_platon_squeeze_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1750P)²+50.8762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 709 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3402
_refine_ls_number_parameters     187
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2676
_refine_ls_wR_factor_gt          0.2293
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.121
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.0000 0.2500 0.05393(5) 0.0581(3) Uani 1 2 d S TU P . .
I4 I 0.92969(3) 0.42969(3) 0.07031(3) 0.0503(3) Uani 1 3 d S TU P . .
I3 I 0.80715(4) 0.26358(3) 0.07360(4) 0.0629(2) Uani 1 1 d . U . . .
I2 I 0.89633(4) 0.11487(4) 0.17215(6) 0.0819(3) Uani 1 1 d . U . . .
Cd1 Cd 0.93175(3) -0.06825(3) 0.93175(3) 0.0451(3) Uani 1 3 d S T P . .
Ag2 Ag 0.90855(8) 0.23138(8) 0.13877(8) 0.1171(6) Uani 1 1 d . U . . .
Ag1 Ag 0.85523(8) 0.35523(8) 0.14477(8) 0.1212(8) Uani 1 3 d S TU P . .
Ag3 Ag 1.00686(9) 0.15021(11) 0.13950(11) 0.0771(7) Uani 0.5 1 d . U P . .
Ag3' Ag 1.01828(13) 0.10251(15) 0.17614(13) 0.1082(10) Uani 0.5 1 d . U P . .
N1 N 0.9213(4) 0.0337(4) 0.9354(4) 0.046(2) Uani 1 1 d . U . . .
C11 C 0.8195(4) 0.0154(5) 0.9267(6) 0.063(3) Uani 1 1 d D U . . .
N2 N 0.8312(4) -0.0481(4) 0.9215(5) 0.063(2) Uani 1 1 d D U . . .
C4 C 0.8574(4) 0.1168(6) 0.9348(7) 0.074(3) Uani 1 1 d D U . . .
C1 C 0.9640(6) 0.0701(5) 0.9402(5) 0.056(3) Uani 1 1 d . U . . .
H1 H 1.0012 0.0550 0.9444 0.068 Uiso 1 1 calc R U . . .
C2 C 0.9576(6) 0.1350(6) 0.9395(6) 0.077(3) Uani 1 1 d . U . . .
H2 H 0.9884 0.1612 0.9377 0.092 Uiso 1 1 calc R U . . .
C6 C 0.7549(5) 0.0952(5) 0.9224(7) 0.083(3) Uani 1 1 d D U . . .
H6 H 0.7180 0.1085 0.9121 0.100 Uiso 1 1 calc R U . . .
C3 C 0.8983(8) 0.1506(7) 0.9418(7) 0.083(3) Uani 1 1 d . U . . .
H3 H 0.8894 0.1894 0.9492 0.099 Uiso 1 1 calc R U . . .
C10 C 0.7904(3) -0.0844(5) 0.9215(7) 0.085(3) Uani 1 1 d D U . . .
H10 H 0.7974 -0.1242 0.9230 0.102 Uiso 1 1 calc R U . . .
C12 C 0.8653(5) 0.0522(5) 0.9336(5) 0.051(2) Uani 1 1 d . U . . .
C7 C 0.7675(3) 0.0364(4) 0.9237(9) 0.097(3) Uani 1 1 d D U . . .
C5 C 0.7990(3) 0.1337(5) 0.9367(8) 0.102(3) Uani 1 1 d D U . . .
H5 H 0.7895 0.1715 0.9478 0.122 Uiso 1 1 calc R U . . .
C9 C 0.7328(4) -0.0619(3) 0.9190(9) 0.111(3) Uani 1 1 d D U . . .
H9 H 0.7024 -0.0882 0.9153 0.134 Uiso 1 1 calc R U . . .
C8 C 0.7188(4) -0.0016(4) 0.9220(8) 0.100(3) Uani 1 1 d D U . . .
H8 H 0.6807 0.0119 0.9227 0.120 Uiso 1 1 calc R U . . .


_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 Ag2 2.900(2) . ?
I1 Ag2 2.900(2) 14_654 ?
I1 Ag3' 3.019(3) 24_553 ?
I1 Ag3' 3.019(3) 9_654 ?
I1 Ag3 3.027(3) 14_654 ?
I1 Ag3 3.027(3) . ?
I4 Ag3' 2.811(3) 24_553 ?
I4 Ag3' 2.811(3) 14_654 ?
I4 Ag3' 2.811(3) 19_564 ?
I4 Ag3 2.834(2) 24_553 ?
I4 Ag3 2.834(2) 19_564 ?
I4 Ag3 2.834(2) 14_654 ?
I4 Ag1 2.965(3) . ?
I3 Ag3' 2.803(3) 24_553 ?
I3 Ag2 2.869(2) . ?
I3 Ag2 2.872(2) 11_556 ?
I3 Ag3 2.878(2) 24_553 ?
I3 Ag1 2.8881(13) . ?
I2 Ag3 2.772(2) . ?
I2 Ag2 2.801(2) . ?
I2 Ag3' 2.820(3) . ?
Cd1 N1 2.359(8) 5_546 ?
Cd1 N1 2.359(8) 9_645 ?
Cd1 N1 2.359(8) . ?
Cd1 N2 2.369(9) . ?
Cd1 N2 2.369(9) 5_546 ?
Cd1 N2 2.369(9) 9_645 ?
Ag2 I3 2.872(2) 8_645 ?
Ag2 Ag3 2.931(3) . ?
Ag2 Ag1 3.104(2) . ?
Ag2 Ag3 3.346(3) 14_654 ?
Ag1 I3 2.8881(13) 11_556 ?
Ag1 I3 2.8881(13) 8_645 ?
Ag1 Ag2 3.104(2) 8_645 ?
Ag1 Ag2 3.104(2) 11_556 ?
Ag1 Ag3' 3.150(4) 19_564 ?
Ag1 Ag3' 3.150(4) 14_654 ?
Ag1 Ag3' 3.150(4) 24_553 ?
Ag1 Ag3 3.176(3) 19_564 ?
Ag1 Ag3 3.176(3) 24_553 ?
Ag3 Ag3' 1.408(4) . ?
Ag3 I4 2.834(2) 14_654 ?
Ag3 I3 2.878(2) 18 ?
Ag3 Ag1 3.176(3) 14_654 ?
Ag3 Ag2 3.346(3) 14_654 ?
Ag3' I3 2.803(3) 18 ?
Ag3' I4 2.811(3) 14_654 ?
Ag3' I1 3.019(3) 5_645 ?
Ag3' Ag1 3.150(4) 14_654 ?
N1 C1 1.295(15) . ?
N1 C12 1.356(14) . ?
C11 C7 1.291(11) . ?
C11 C12 1.360(15) . ?
C11 N2 1.489(15) . ?
N2 C10 1.257(12) . ?
C4 C3 1.23(2) . ?
C4 C5 1.400(12) . ?
C4 C12 1.498(18) . ?
C1 C2 1.499(18) . ?
C2 C3 1.41(2) . ?
C6 C7 1.384(14) . ?
C6 C5 1.386(14) . ?
C10 C9 1.422(12) . ?
C7 C8 1.420(12) . ?
C9 C8 1.425(11) . ?

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
Ag2 I1 Ag2 95.46(8) . 14_654 ?
Ag2 I1 Ag3' 72.52(7) . 24_553 ?
Ag2 I1 Ag3' 131.74(7) 14_654 24_553 ?
Ag2 I1 Ag3' 131.74(7) . 9_654 ?
Ag2 I1 Ag3' 72.52(7) 14_654 9_654 ?
Ag3' I1 Ag3' 148.49(12) 24_553 9_654 ?
Ag2 I1 Ag3 68.71(6) . 14_654 ?
Ag2 I1 Ag3 59.24(6) 14_654 14_654 ?
Ag3' I1 Ag3 73.10(7) 24_553 14_654 ?
Ag3' I1 Ag3 130.07(7) 9_654 14_654 ?
Ag2 I1 Ag3 59.24(6) . . ?
Ag2 I1 Ag3 68.71(6) 14_654 . ?
Ag3' I1 Ag3 130.07(7) 24_553 . ?
Ag3' I1 Ag3 73.10(7) 9_654 . ?
Ag3 I1 Ag3 98.91(10) 14_654 . ?
Ag3' I4 Ag3' 104.63(8) 24_553 14_654 ?
Ag3' I4 Ag3' 104.63(8) 24_553 19_564 ?
Ag3' I4 Ag3' 104.63(8) 14_654 19_564 ?
Ag3' I4 Ag3 28.88(8) 24_553 24_553 ?
Ag3' I4 Ag3 125.00(9) 14_654 24_553 ?
Ag3' I4 Ag3 79.24(8) 19_564 24_553 ?
Ag3' I4 Ag3 125.00(9) 24_553 19_564 ?
Ag3' I4 Ag3 79.24(8) 14_654 19_564 ?
Ag3' I4 Ag3 28.88(8) 19_564 19_564 ?
Ag3 I4 Ag3 104.99(6) 24_553 19_564 ?
Ag3' I4 Ag3 79.24(8) 24_553 14_654 ?
Ag3' I4 Ag3 28.88(8) 14_654 14_654 ?
Ag3' I4 Ag3 125.00(9) 19_564 14_654 ?
Ag3 I4 Ag3 104.99(6) 24_553 14_654 ?
Ag3 I4 Ag3 104.99(6) 19_564 14_654 ?
Ag3' I4 Ag1 66.04(7) 24_553 . ?
Ag3' I4 Ag1 66.04(7) 14_654 . ?
Ag3' I4 Ag1 66.04(7) 19_564 . ?
Ag3 I4 Ag1 66.35(5) 24_553 . ?
Ag3 I4 Ag1 66.35(5) 19_564 . ?
Ag3 I4 Ag1 66.35(5) 14_654 . ?
Ag3' I3 Ag2 76.25(8) 24_553 . ?
Ag3' I3 Ag2 97.34(8) 24_553 11_556 ?
Ag2 I3 Ag2 128.34(7) . 11_556 ?
Ag3' I3 Ag3 28.66(8) 24_553 24_553 ?
Ag2 I3 Ag3 101.63(6) . 24_553 ?
Ag2 I3 Ag3 71.18(6) 11_556 24_553 ?
Ag3' I3 Ag1 67.20(9) 24_553 . ?
Ag2 I3 Ag1 65.25(4) . . ?
Ag2 I3 Ag1 65.21(4) 11_556 . ?
Ag3 I3 Ag1 66.84(7) 24_553 . ?
Ag3 I2 Ag2 63.47(7) . . ?
Ag3 I2 Ag3' 29.14(8) . . ?
Ag2 I2 Ag3' 90.32(8) . . ?
N1 Cd1 N1 94.0(3) 5_546 9_645 ?
N1 Cd1 N1 94.0(3) 5_546 . ?
N1 Cd1 N1 94.0(3) 9_645 . ?
N1 Cd1 N2 98.8(3) 5_546 . ?
N1 Cd1 N2 162.3(3) 9_645 . ?
N1 Cd1 N2 73.1(3) . . ?
N1 Cd1 N2 73.1(3) 5_546 5_546 ?
N1 Cd1 N2 98.8(3) 9_645 5_546 ?
N1 Cd1 N2 162.3(3) . 5_546 ?
N2 Cd1 N2 96.5(3) . 5_546 ?
N1 Cd1 N2 162.3(3) 5_546 9_645 ?
N1 Cd1 N2 73.1(3) 9_645 9_645 ?
N1 Cd1 N2 98.8(3) . 9_645 ?
N2 Cd1 N2 96.5(3) . 9_645 ?
N2 Cd1 N2 96.5(3) 5_546 9_645 ?
I2 Ag2 I3 107.97(7) . . ?
I2 Ag2 I3 112.36(7) . 8_645 ?
I3 Ag2 I3 111.59(7) . 8_645 ?
I2 Ag2 I1 113.48(7) . . ?
I3 Ag2 I1 101.53(6) . . ?
I3 Ag2 I1 109.44(6) 8_645 . ?
I2 Ag2 Ag3 57.78(6) . . ?
I3 Ag2 Ag3 142.57(9) . . ?
I3 Ag2 Ag3 105.76(8) 8_645 . ?
I1 Ag2 Ag3 62.53(6) . . ?
I2 Ag2 Ag1 145.67(9) . . ?
I3 Ag2 Ag1 57.68(4) . . ?
I3 Ag2 Ag1 57.65(4) 8_645 . ?
I1 Ag2 Ag1 100.42(8) . . ?
Ag3 Ag2 Ag1 152.69(9) . . ?
I2 Ag2 Ag3 146.64(8) . 14_654 ?
I3 Ag2 Ag3 105.37(7) . 14_654 ?
I3 Ag2 Ag3 54.50(5) 8_645 14_654 ?
I1 Ag2 Ag3 57.44(5) . 14_654 ?
Ag3 Ag2 Ag3 94.00(8) . 14_654 ?
Ag1 Ag2 Ag3 58.85(7) . 14_654 ?
I3 Ag1 I3 110.55(6) 11_556 8_645 ?
I3 Ag1 I3 110.55(6) 11_556 . ?
I3 Ag1 I3 110.55(6) 8_645 . ?
I3 Ag1 I4 108.37(6) 11_556 . ?
I3 Ag1 I4 108.37(6) 8_645 . ?
I3 Ag1 I4 108.37(6) . . ?
I3 Ag1 Ag2 57.14(4) 11_556 8_645 ?
I3 Ag1 Ag2 57.07(4) 8_645 8_645 ?
I3 Ag1 Ag2 145.60(12) . 8_645 ?
I4 Ag1 Ag2 106.03(7) . 8_645 ?
I3 Ag1 Ag2 57.07(4) 11_556 11_556 ?
I3 Ag1 Ag2 145.60(12) 8_645 11_556 ?
I3 Ag1 Ag2 57.14(4) . 11_556 ?
I4 Ag1 Ag2 106.03(7) . 11_556 ?
Ag2 Ag1 Ag2 112.69(6) 8_645 11_556 ?
I3 Ag1 Ag2 145.60(12) 11_556 . ?
I3 Ag1 Ag2 57.14(4) 8_645 . ?
I3 Ag1 Ag2 57.07(4) . . ?
I4 Ag1 Ag2 106.02(7) . . ?
Ag2 Ag1 Ag2 112.69(6) 8_645 . ?
Ag2 Ag1 Ag2 112.69(6) 11_556 . ?
I3 Ag1 Ag3' 55.10(6) 11_556 19_564 ?
I3 Ag1 Ag3' 135.09(7) 8_645 19_564 ?
I3 Ag1 Ag3' 114.29(7) . 19_564 ?
I4 Ag1 Ag3' 54.62(7) . 19_564 ?
Ag2 Ag1 Ag3' 85.90(7) 8_645 19_564 ?
Ag2 Ag1 Ag3' 68.10(7) 11_556 19_564 ?
Ag2 Ag1 Ag3' 157.51(11) . 19_564 ?
I3 Ag1 Ag3' 114.28(7) 11_556 14_654 ?
I3 Ag1 Ag3' 55.10(6) 8_645 14_654 ?
I3 Ag1 Ag3' 135.09(7) . 14_654 ?
I4 Ag1 Ag3' 54.62(7) . 14_654 ?
Ag2 Ag1 Ag3' 68.10(7) 8_645 14_654 ?
Ag2 Ag1 Ag3' 157.51(11) 11_556 14_654 ?
Ag2 Ag1 Ag3' 85.90(7) . 14_654 ?
Ag3' Ag1 Ag3' 89.84(10) 19_564 14_654 ?
I3 Ag1 Ag3' 135.09(7) 11_556 24_553 ?
I3 Ag1 Ag3' 114.28(7) 8_645 24_553 ?
I3 Ag1 Ag3' 55.10(6) . 24_553 ?
I4 Ag1 Ag3' 54.62(7) . 24_553 ?
Ag2 Ag1 Ag3' 157.51(11) 8_645 24_553 ?
Ag2 Ag1 Ag3' 85.90(7) 11_556 24_553 ?
Ag2 Ag1 Ag3' 68.10(7) . 24_553 ?
Ag3' Ag1 Ag3' 89.84(10) 19_564 24_553 ?
Ag3' Ag1 Ag3' 89.84(10) 14_654 24_553 ?
I3 Ag1 Ag3 56.43(5) 11_556 19_564 ?
I3 Ag1 Ag3 109.38(5) 8_645 19_564 ?
I3 Ag1 Ag3 139.95(7) . 19_564 ?
I4 Ag1 Ag3 54.85(6) . 19_564 ?
Ag2 Ag1 Ag3 64.39(6) 8_645 19_564 ?
Ag2 Ag1 Ag3 90.35(6) 11_556 19_564 ?
Ag2 Ag1 Ag3 154.54(10) . 19_564 ?
Ag3' Ag1 Ag3 25.71(8) 19_564 19_564 ?
Ag3' Ag1 Ag3 69.38(9) 14_654 19_564 ?
Ag3' Ag1 Ag3 104.67(11) 24_553 19_564 ?
I3 Ag1 Ag3 109.38(5) 11_556 24_553 ?
I3 Ag1 Ag3 139.95(7) 8_645 24_553 ?
I3 Ag1 Ag3 56.43(5) . 24_553 ?
I4 Ag1 Ag3 54.85(6) . 24_553 ?
Ag2 Ag1 Ag3 154.54(10) 8_645 24_553 ?
Ag2 Ag1 Ag3 64.39(6) 11_556 24_553 ?
Ag2 Ag1 Ag3 90.35(6) . 24_553 ?
Ag3' Ag1 Ag3 69.38(9) 19_564 24_553 ?
Ag3' Ag1 Ag3 104.67(11) 14_654 24_553 ?
Ag3' Ag1 Ag3 25.71(8) 24_553 24_553 ?
Ag3 Ag1 Ag3 90.16(9) 19_564 24_553 ?
Ag3' Ag3 I2 77.32(16) . . ?
Ag3' Ag3 I4 74.63(16) . 14_654 ?
I2 Ag3 I4 115.72(9) . 14_654 ?
Ag3' Ag3 I3 72.70(16) . 18 ?
I2 Ag3 I3 112.27(9) . 18 ?
I4 Ag3 I3 112.39(8) 14_654 18 ?
Ag3' Ag3 Ag2 130.04(18) . . ?
I2 Ag3 Ag2 58.74(6) . . ?
I4 Ag3 Ag2 143.74(10) 14_654 . ?
I3 Ag3 Ag2 101.46(8) 18 . ?
Ag3' Ag3 I1 171.66(18) . . ?
I2 Ag3 I1 110.52(8) . . ?
I4 Ag3 I1 98.82(7) 14_654 . ?
I3 Ag3 I1 105.84(8) 18 . ?
Ag2 Ag3 I1 58.22(6) . . ?
Ag3' Ag3 Ag1 76.13(15) . 14_654 ?
I2 Ag3 Ag1 153.34(10) . 14_654 ?
I4 Ag3 Ag1 58.80(7) 14_654 14_654 ?
I3 Ag3 Ag1 56.74(6) 18 14_654 ?
Ag2 Ag3 Ag1 142.68(10) . 14_654 ?
I1 Ag3 Ag1 96.13(6) . 14_654 ?
Ag3' Ag3 Ag2 121.91(18) . 14_654 ?
I2 Ag3 Ag2 140.61(9) . 14_654 ?
I4 Ag3 Ag2 103.02(7) 14_654 14_654 ?
I3 Ag3 Ag2 54.32(5) 18 14_654 ?
Ag2 Ag3 Ag2 85.99(8) . 14_654 ?
I1 Ag3 Ag2 53.85(5) . 14_654 ?
Ag1 Ag3 Ag2 56.76(6) 14_654 14_654 ?
Ag3 Ag3' I3 78.64(17) . 18 ?
Ag3 Ag3' I4 76.50(16) . 14_654 ?
I3 Ag3' I4 115.48(11) 18 14_654 ?
Ag3 Ag3' I2 73.54(16) . . ?
I3 Ag3' I2 113.12(11) 18 . ?
I4 Ag3' I2 114.94(11) 14_654 . ?
Ag3 Ag3' I1 174.7(2) . 5_645 ?
I3 Ag3' I1 100.21(10) 18 5_645 ?
I4 Ag3' I1 99.55(10) 14_654 5_645 ?
I2 Ag3' I1 111.53(11) . 5_645 ?
Ag3 Ag3' Ag1 78.16(16) . 14_654 ?
I3 Ag3' Ag1 57.69(8) 18 14_654 ?
I4 Ag3' Ag1 59.34(8) 14_654 14_654 ?
I2 Ag3' Ag1 151.59(13) . 14_654 ?
I1 Ag3' Ag1 96.83(9) 5_645 14_654 ?
C1 N1 C12 121.3(10) . . ?
C1 N1 Cd1 124.6(7) . . ?
C12 N1 Cd1 114.0(7) . . ?
C7 C11 C12 119.4(11) . . ?
C7 C11 N2 122.0(9) . . ?
C12 C11 N2 118.6(8) . . ?
C10 N2 C11 121.0(9) . . ?
C10 N2 Cd1 126.8(7) . . ?
C11 N2 Cd1 111.1(6) . . ?
C3 C4 C5 123.6(14) . . ?
C3 C4 C12 122.5(11) . . ?
C5 C4 C12 113.1(10) . . ?
N1 C1 C2 124.7(12) . . ?
C3 C2 C1 110.3(13) . . ?
C7 C6 C5 117.8(10) . . ?
C4 C3 C2 124.9(15) . . ?
N2 C10 C9 117.0(10) . . ?
N1 C12 C11 123.0(10) . . ?
N1 C12 C4 115.1(9) . . ?
C11 C12 C4 121.7(10) . . ?
C11 C7 C6 124.1(9) . . ?
C11 C7 C8 120.1(9) . . ?
C6 C7 C8 115.7(8) . . ?
C6 C5 C4 121.1(12) . . ?
C10 C9 C8 124.3(9) . . ?
C7 C8 C9 114.9(8) . . ?

_refine_diff_density_max         3.292
_refine_diff_density_min         -4.318
_refine_diff_density_rms         0.371

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_yu
_database_code_depnum_ccdc_archive 'CCDC 1415302'
_audit_update_record             
;
2015-10-04 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(Ag8 I11), 4(C36 H24 Co N6), 2(H2 O)'
_chemical_formula_sum            'C144 H100 Ag24 Co4 I33 N24 O2'
_chemical_formula_weight         9210.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.8402(4)
_cell_length_b                   14.8402(4)
_cell_length_c                   24.9918(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4766.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3355
_cell_measurement_theta_min      3.1970
_cell_measurement_theta_max      27.2370

_exptl_crystal_description       block
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.209
_exptl_crystal_F_000             4133
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    8.132
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.641
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.68720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_reflns_number            10820
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.864
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3209
_reflns_number_gt                2522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
delu 0.01 n1 c12  
isor 0.01 $c $n $ag $i  
Ag2    5   0.926826  0.638897  0.750000 10.250000  0.068300  0.070060 = 
           0.060520  0.000000  0.000000  0.040680
Ag2'   5   0.889790  0.584481  0.750000 10.250000  0.097670  0.160330 = 
           0.088100  0.000000  0.000000  0.097030
I5     6   0.666667  0.333333  0.750000 10.083330  0.051670  0.051670 = 
           0.084800  0.000000  0.000000  0.025840
I5'    6   0.666667  0.333333  0.723315 10.083330  0.037910  0.037910 = 
           0.053600  0.000000  0.000000  0.018950
The above restraints were used due to the disorder of inorganic framework and the distortion of thermal ellipsoid for phen atoms.
_refine_diff_density_max 2.36 from Ag3 atom
_refine_diff_density_min -4.08 from Ag1 atom
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1311P)²+80.2899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3209
_refine_ls_number_parameters     195
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2486
_refine_ls_wR_factor_gt          0.2319
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.150
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.79961(4) 0.91585(4) 0.7500 0.03887(14) Uani 1 2 d S TU P . .
I3 I 0.80869(3) 0.64433(3) 0.66072(2) 0.04963(13) Uani 1 1 d . U . . .
I4 I 0.47122(5) 0.50589(5) 0.7500 0.0583(2) Uani 1 2 d S TU P . .
I1 I 1.0000 1.0000 0.58873(3) 0.0654(2) Uani 1 3 d S TU P . .
Ag1 Ag 0.91494(6) 0.86374(6) 0.67662(3) 0.0847(3) Uani 1 1 d . U . . .
Ag3 Ag 0.66926(7) 0.52833(7) 0.7500 0.0791(3) Uani 1 2 d S TU P . .
Ag2 Ag 0.92682(12) 0.63890(12) 0.7500 0.0636(5) Uani 0.5 2 d S TU P . .
Ag2' Ag 0.88979(14) 0.58448(18) 0.7500 0.1009(7) Uani 0.5 2 d S TU P . .
I5 I 0.6667 0.3333 0.7500 0.0627(7) Uani 0.5 6 d S TU P . .
I5' I 0.6667 0.3333 0.72332(12) 0.0431(7) Uani 0.25 3 d S TU P . .
Co1 Co 0.3333 0.6667 0.53169(5) 0.0272(3) Uani 1 3 d S T P . .
N2 N 0.2857(3) 0.5285(3) 0.57544(19) 0.0334(11) Uani 1 1 d . U . . .
C11 C 0.2996(3) 0.4574(4) 0.5485(2) 0.0295(12) Uani 1 1 d . U . . .
C12 C 0.3551(3) 0.4904(4) 0.4985(2) 0.0296(12) Uani 1 1 d . U . . .
C7 C 0.2606(4) 0.3536(4) 0.5661(2) 0.0395(14) Uani 1 1 d . U . . .
C10 C 0.2362(4) 0.5002(4) 0.6221(2) 0.0399(15) Uani 1 1 d . U . . .
H10 H 0.2276 0.5488 0.6415 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3698(4) 0.4181(4) 0.4682(2) 0.0364(14) Uani 1 1 d . U . . .
C3 C 0.4249(4) 0.4532(5) 0.4218(3) 0.0478(16) Uani 1 1 d . U . . .
H3 H 0.4360 0.4080 0.4008 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2094(5) 0.3274(5) 0.6165(3) 0.0483(16) Uani 1 1 d . U . . .
H8 H 0.1850 0.2614 0.6309 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1965(5) 0.3999(5) 0.6433(3) 0.0491(17) Uani 1 1 d . U . . .
H9 H 0.1613 0.3829 0.6758 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2708(5) 0.2828(4) 0.5336(3) 0.0518(17) Uani 1 1 d . U . . .
H6 H 0.2408 0.2137 0.5443 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3239(5) 0.3130(4) 0.4867(3) 0.0485(16) Uani 1 1 d . U . . .
H5 H 0.3306 0.2644 0.4662 0.058 Uiso 1 1 calc R U . . .
N1 N 0.3925(3) 0.5880(3) 0.48326(18) 0.0292(11) Uani 1 1 d . U . . .
C1 C 0.4471(4) 0.6198(4) 0.4382(2) 0.0411(15) Uani 1 1 d . U . . .
H1 H 0.4745 0.6891 0.4284 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4655(4) 0.5578(4) 0.4055(3) 0.0456(16) Uani 1 1 d . U . . .
H2 H 0.5029 0.5828 0.3738 0.055 Uiso 1 1 calc R U . . .
I6 I 0.8719(3) 0.7792(2) 0.7500 0.1482(13) Uani 0.5 2 d S TU P . .
O1 O 0.6667 0.3333 0.2500 0.24(2) Uani 1 6 d S T P . .


_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
I2 I6 2.727(4) . ?
I2 I6 2.728(3) 3_675 ?
I2 Ag1 2.8660(10) 10_557 ?
I2 Ag1 2.8661(10) . ?
I2 Ag1 3.0018(9) 12_677 ?
I2 Ag1 3.0018(9) 3_675 ?
I2 Ag2 3.1893(16) 3_675 ?
I3 I6 2.8261(19) . ?
I3 Ag1 2.8481(8) . ?
I3 Ag2 2.8635(13) . ?
I3 Ag2' 2.8783(18) . ?
I3 Ag3 2.9430(6) . ?
I4 Ag2' 2.662(3) 2_655 ?
I4 Ag3 2.7875(13) . ?
I4 Ag2 2.801(2) 2_655 ?
I1 Ag1 2.8204(10) . ?
I1 Ag1 2.8204(10) 2_765 ?
I1 Ag1 2.8204(10) 3_675 ?
Ag1 I6 2.1317(17) . ?
Ag1 I2 3.0019(9) 2_765 ?
Ag1 Ag1 3.0643(12) 2_765 ?
Ag1 Ag1 3.0643(12) 3_675 ?
Ag3 I5 2.8747(12) . ?
Ag3 I3 2.9430(6) 10_557 ?
Ag3 Ag2' 2.946(2) . ?
Ag3 I5' 2.9510(13) 10_557 ?
Ag3 I5' 2.9510(13) . ?
Ag3 Ag2 3.3212(18) . ?
Ag2 Ag2' 0.714(3) . ?
Ag2 I6 2.588(5) . ?
Ag2 I4 2.801(2) 3_665 ?
Ag2 I3 2.8635(13) 10_557 ?
Ag2 I2 3.1893(16) 2_765 ?
Ag2' I4 2.661(3) 3_665 ?
Ag2' I3 2.8783(18) 10_557 ?
Ag2' I6 3.031(5) . ?
I5 I5' 0.667(3) . ?
I5 I5' 0.667(3) 10_557 ?
I5 Ag3 2.8747(12) 3_665 ?
I5 Ag3 2.8747(12) 2_655 ?
I5' I5' 1.334(6) 10_557 ?
I5' Ag3 2.9511(13) 3_665 ?
I5' Ag3 2.9511(14) 2_655 ?
Co1 N2 2.109(4) 3_565 ?
Co1 N2 2.109(4) 2_665 ?
Co1 N2 2.109(4) . ?
Co1 N1 2.150(5) 3_565 ?
Co1 N1 2.150(5) 2_665 ?
Co1 N1 2.150(5) . ?
N2 C10 1.330(7) . ?
N2 C11 1.353(8) . ?
C11 C7 1.417(7) . ?
C11 C12 1.439(7) . ?
C12 N1 1.322(6) . ?
C12 C4 1.417(8) . ?
C7 C6 1.394(10) . ?
C7 C8 1.421(9) . ?
C10 C9 1.402(9) . ?
C4 C3 1.362(9) . ?
C4 C5 1.431(8) . ?
C3 C2 1.416(9) . ?
C8 C9 1.360(11) . ?
C6 C5 1.359(10) . ?
N1 C1 1.329(7) . ?
C1 C2 1.357(10) . ?
I6 Ag1 2.1316(17) 10_557 ?
I6 I2 2.728(3) 2_765 ?
I6 I3 2.8261(19) 10_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I6 I2 I6 129.60(10) . 3_675 ?
I6 I2 Ag1 44.72(3) . 10_557 ?
I6 I2 Ag1 103.14(6) 3_675 10_557 ?
I6 I2 Ag1 44.72(3) . . ?
I6 I2 Ag1 103.14(6) 3_675 . ?
Ag1 I2 Ag1 79.57(4) 10_557 . ?
I6 I2 Ag1 102.84(5) . 12_677 ?
I6 I2 Ag1 43.35(4) 3_675 12_677 ?
Ag1 I2 Ag1 62.91(3) 10_557 12_677 ?
Ag1 I2 Ag1 109.06(3) . 12_677 ?
I6 I2 Ag1 102.84(5) . 3_675 ?
I6 I2 Ag1 43.35(4) 3_675 3_675 ?
Ag1 I2 Ag1 109.05(3) 10_557 3_675 ?
Ag1 I2 Ag1 62.91(3) . 3_675 ?
Ag1 I2 Ag1 75.31(3) 12_677 3_675 ?
I6 I2 Ag2 179.25(7) . 3_675 ?
I6 I2 Ag2 51.15(9) 3_675 3_675 ?
Ag1 I2 Ag2 135.59(3) 10_557 3_675 ?
Ag1 I2 Ag2 135.59(3) . 3_675 ?
Ag1 I2 Ag2 77.74(3) 12_677 3_675 ?
Ag1 I2 Ag2 77.74(3) 3_675 3_675 ?
I6 I3 Ag1 44.13(5) . . ?
I6 I3 Ag2 54.11(9) . . ?
Ag1 I3 Ag2 85.80(4) . . ?
I6 I3 Ag2' 64.19(9) . . ?
Ag1 I3 Ag2' 99.60(5) . . ?
Ag2 I3 Ag2' 14.29(5) . . ?
I6 I3 Ag3 72.72(5) . . ?
Ag1 I3 Ag3 112.85(3) . . ?
Ag2 I3 Ag3 69.76(3) . . ?
Ag2' I3 Ag3 60.79(4) . . ?
Ag2' I4 Ag3 81.54(5) 2_655 . ?
Ag2' I4 Ag2 14.74(5) 2_655 2_655 ?
Ag3 I4 Ag2 96.28(4) . 2_655 ?
Ag1 I1 Ag1 65.81(3) . 2_765 ?
Ag1 I1 Ag1 65.81(3) . 3_675 ?
Ag1 I1 Ag1 65.81(3) 2_765 3_675 ?
I6 Ag1 I1 170.75(7) . . ?
I6 Ag1 I3 67.39(7) . . ?
I1 Ag1 I3 120.30(3) . . ?
I6 Ag1 I2 64.18(11) . . ?
I1 Ag1 I2 114.74(3) . . ?
I3 Ag1 I2 109.50(3) . . ?
I6 Ag1 I2 61.48(9) . 2_765 ?
I1 Ag1 I2 110.64(2) . 2_765 ?
I3 Ag1 I2 98.97(3) . 2_765 ?
I2 Ag1 I2 99.51(3) . 2_765 ?
I6 Ag1 Ag1 113.84(8) . 2_765 ?
I1 Ag1 Ag1 57.096(15) . 2_765 ?
I3 Ag1 Ag1 140.11(5) . 2_765 ?
I2 Ag1 Ag1 105.58(3) . 2_765 ?
I2 Ag1 Ag1 56.38(3) 2_765 2_765 ?
I6 Ag1 Ag1 118.10(9) . 3_675 ?
I1 Ag1 Ag1 57.096(15) . 3_675 ?
I3 Ag1 Ag1 157.78(5) . 3_675 ?
I2 Ag1 Ag1 60.71(3) . 3_675 ?
I2 Ag1 Ag1 102.31(2) 2_765 3_675 ?
Ag1 Ag1 Ag1 60.0 2_765 3_675 ?
I4 Ag3 I5 113.40(3) . . ?
I4 Ag3 I3 117.44(3) . . ?
I5 Ag3 I3 103.91(3) . . ?
I4 Ag3 I3 117.44(3) . 10_557 ?
I5 Ag3 I3 103.91(3) . 10_557 ?
I3 Ag3 I3 98.60(3) . 10_557 ?
I4 Ag3 Ag2' 171.76(7) . . ?
I5 Ag3 Ag2' 74.85(6) . . ?
I3 Ag3 Ag2' 58.52(3) . . ?
I3 Ag3 Ag2' 58.52(3) 10_557 . ?
I4 Ag3 I5' 112.76(3) . 10_557 ?
I5 Ag3 I5' 13.06(6) . 10_557 ?
I3 Ag3 I5' 113.93(6) . 10_557 ?
I3 Ag3 I5' 93.60(5) 10_557 10_557 ?
Ag2' Ag3 I5' 75.25(6) . 10_557 ?
I4 Ag3 I5' 112.76(3) . . ?
I5 Ag3 I5' 13.06(6) . . ?
I3 Ag3 I5' 93.61(5) . . ?
I3 Ag3 I5' 113.92(6) 10_557 . ?
Ag2' Ag3 I5' 75.25(6) . . ?
I5' Ag3 I5' 26.12(12) 10_557 . ?
I4 Ag3 Ag2 160.60(5) . . ?
I5 Ag3 Ag2 86.00(4) . . ?
I3 Ag3 Ag2 53.99(2) . . ?
I3 Ag3 Ag2 53.99(2) 10_557 . ?
Ag2' Ag3 Ag2 11.15(6) . . ?
I5' Ag3 Ag2 86.10(4) 10_557 . ?
I5' Ag3 Ag2 86.10(4) . . ?
Ag2' Ag2 I6 122.4(3) . . ?
Ag2' Ag2 I4 71.4(3) . 3_665 ?
I6 Ag2 I4 166.18(9) . 3_665 ?
Ag2' Ag2 I3 84.03(17) . 10_557 ?
I6 Ag2 I3 62.21(5) . 10_557 ?
I4 Ag2 I3 123.56(4) 3_665 10_557 ?
Ag2' Ag2 I3 84.03(17) . . ?
I6 Ag2 I3 62.21(5) . . ?
I4 Ag2 I3 123.56(4) 3_665 . ?
I3 Ag2 I3 102.38(6) 10_557 . ?
Ag2' Ag2 I2 177.6(3) . 2_765 ?
I6 Ag2 I2 55.18(7) . 2_765 ?
I4 Ag2 I2 111.00(5) 3_665 2_765 ?
I3 Ag2 I2 94.45(4) 10_557 2_765 ?
I3 Ag2 I2 94.45(4) . 2_765 ?
Ag2' Ag2 Ag3 52.9(3) . . ?
I6 Ag2 Ag3 69.49(8) . . ?
I4 Ag2 Ag3 124.32(6) 3_665 . ?
I3 Ag2 Ag3 56.24(3) 10_557 . ?
I3 Ag2 Ag3 56.24(3) . . ?
I2 Ag2 Ag3 124.68(7) 2_765 . ?
Ag2 Ag2' I4 93.8(3) . 3_665 ?
Ag2 Ag2' I3 81.68(18) . 10_557 ?
I4 Ag2' I3 128.55(4) 3_665 10_557 ?
Ag2 Ag2' I3 81.68(18) . . ?
I4 Ag2' I3 128.55(4) 3_665 . ?
I3 Ag2' I3 101.65(9) 10_557 . ?
Ag2 Ag2' Ag3 116.0(3) . . ?
I4 Ag2' Ag3 150.22(9) 3_665 . ?
I3 Ag2' Ag3 60.69(4) 10_557 . ?
I3 Ag2' Ag3 60.69(4) . . ?
Ag2 Ag2' I6 46.1(3) . . ?
I4 Ag2' I6 139.96(9) 3_665 . ?
I3 Ag2' I6 57.07(5) 10_557 . ?
I3 Ag2' I6 57.07(5) . . ?
Ag3 Ag2' I6 69.82(9) . . ?
I5' I5 I5' 180.0 . 10_557 ?
I5' I5 Ag3 90.000(1) . . ?
I5' I5 Ag3 89.995(1) 10_557 . ?
I5' I5 Ag3 90.000(1) . 3_665 ?
I5' I5 Ag3 90.005(2) 10_557 3_665 ?
Ag3 I5 Ag3 120.000(1) . 3_665 ?
I5' I5 Ag3 90.000(3) . 2_655 ?
I5' I5 Ag3 90.000(2) 10_557 2_655 ?
Ag3 I5 Ag3 120.0 . 2_655 ?
Ag3 I5 Ag3 120.0 3_665 2_655 ?
I5 I5' I5' 0.003(1) . 10_557 ?
I5 I5' Ag3 76.94(6) . . ?
I5' I5' Ag3 76.94(6) 10_557 . ?
I5 I5' Ag3 76.94(6) . 3_665 ?
I5' I5' Ag3 76.94(6) 10_557 3_665 ?
Ag3 I5' Ag3 115.05(4) . 3_665 ?
I5 I5' Ag3 76.94(6) . 2_655 ?
I5' I5' Ag3 76.94(6) 10_557 2_655 ?
Ag3 I5' Ag3 115.05(4) . 2_655 ?
Ag3 I5' Ag3 115.05(4) 3_665 2_655 ?
N2 Co1 N2 95.56(17) 3_565 2_665 ?
N2 Co1 N2 95.56(17) 3_565 . ?
N2 Co1 N2 95.56(17) 2_665 . ?
N2 Co1 N1 78.08(17) 3_565 3_565 ?
N2 Co1 N1 167.17(16) 2_665 3_565 ?
N2 Co1 N1 96.13(15) . 3_565 ?
N2 Co1 N1 96.13(15) 3_565 2_665 ?
N2 Co1 N1 78.08(17) 2_665 2_665 ?
N2 Co1 N1 167.17(16) . 2_665 ?
N1 Co1 N1 91.42(17) 3_565 2_665 ?
N2 Co1 N1 167.17(16) 3_565 . ?
N2 Co1 N1 96.13(15) 2_665 . ?
N2 Co1 N1 78.08(17) . . ?
N1 Co1 N1 91.42(17) 3_565 . ?
N1 Co1 N1 91.42(17) 2_665 . ?
C10 N2 C11 117.8(5) . . ?
C10 N2 Co1 128.8(4) . . ?
C11 N2 Co1 113.1(3) . . ?
N2 C11 C7 123.7(5) . . ?
N2 C11 C12 116.9(4) . . ?
C7 C11 C12 119.5(5) . . ?
N1 C12 C4 122.4(5) . . ?
N1 C12 C11 118.5(5) . . ?
C4 C12 C11 119.1(5) . . ?
C6 C7 C11 120.0(5) . . ?
C6 C7 C8 123.6(5) . . ?
C11 C7 C8 116.4(6) . . ?
N2 C10 C9 122.7(6) . . ?
C3 C4 C12 117.1(5) . . ?
C3 C4 C5 124.0(6) . . ?
C12 C4 C5 118.8(5) . . ?
C4 C3 C2 120.7(6) . . ?
C9 C8 C7 119.2(6) . . ?
C8 C9 C10 120.2(6) . . ?
C5 C6 C7 121.1(6) . . ?
C6 C5 C4 121.4(6) . . ?
C12 N1 C1 118.8(5) . . ?
C12 N1 Co1 111.8(3) . . ?
C1 N1 Co1 128.8(4) . . ?
N1 C1 C2 124.3(5) . . ?
C1 C2 C3 116.7(6) . . ?
Ag1 I6 Ag1 118.71(14) 10_557 . ?
Ag1 I6 Ag2 110.55(12) 10_557 . ?
Ag1 I6 Ag2 110.55(12) . . ?
Ag1 I6 I2 71.10(11) 10_557 . ?
Ag1 I6 I2 71.10(11) . . ?
Ag2 I6 I2 175.93(12) . . ?
Ag1 I6 I2 75.17(8) 10_557 2_765 ?
Ag1 I6 I2 75.17(8) . 2_765 ?
Ag2 I6 I2 73.67(11) . 2_765 ?
I2 I6 I2 110.40(10) . 2_765 ?
Ag1 I6 I3 172.63(14) 10_557 . ?
Ag1 I6 I3 68.48(3) . . ?
Ag2 I6 I3 63.68(7) . . ?
I2 I6 I3 114.34(10) . . ?
I2 I6 I3 106.42(10) 2_765 . ?
Ag1 I6 I3 68.49(3) 10_557 10_557 ?
Ag1 I6 I3 172.63(14) . 10_557 ?
Ag2 I6 I3 63.68(7) . 10_557 ?
I2 I6 I3 114.34(10) . 10_557 ?
I2 I6 I3 106.42(10) 2_765 10_557 ?
I3 I6 I3 104.28(10) . 10_557 ?
Ag1 I6 Ag2' 114.68(11) 10_557 . ?
Ag1 I6 Ag2' 114.68(11) . . ?
Ag2 I6 Ag2' 11.48(5) . . ?
I2 I6 Ag2' 164.45(12) . . ?
I2 I6 Ag2' 85.15(12) 2_765 . ?
I3 I6 Ag2' 58.74(7) . . ?
I3 I6 Ag2' 58.74(7) 10_557 . ?

_refine_diff_density_max         2.365
_refine_diff_density_min         -4.083
_refine_diff_density_rms         0.364

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_YU
_database_code_depnum_ccdc_archive 'CCDC 1415303'
_audit_update_record             
;
2015-10-04 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag14 I17, 2(C36 H24 Co N6), 15(H2 O)'
_chemical_formula_sum            'C72 H78 Ag14 Co2 I17 N12 O15'
_chemical_formula_weight         5136.80

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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           199
_space_group_name_H-M_alt        'I 21 3'
_space_group_name_Hall           'I 2b 2c 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.8119(3)
_cell_length_b                   22.8119(3)
_cell_length_c                   22.8119(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11870.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1199
_cell_measurement_theta_min      3.3350
_cell_measurement_theta_max      24.0710

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.874
_exptl_crystal_F_000             9308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    6.998
_shelx_estimated_absorpt_T_min   0.335
_shelx_estimated_absorpt_T_max   0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_reflns_number            5377
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.824
_diffrn_reflns_theta_max         25.967
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_point_group_measured_fraction_full 0.853
_reflns_number_total             3339
_reflns_number_gt                2356
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.592
_reflns_Friedel_fraction_max     0.692
_reflns_Friedel_fraction_full    0.682

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
delu 0.01 c4 c5 
dfix c7 c11 1.3 
dfix c7 c8 1.42 
dfix c8 c9 1.42 
dfix c9 c10 1.4 
dfix c4 c5 1.4 
damp 5000 
isor 0.01 ag3 o1 o2 o2' 
simu 0.01 0.02 3.8 ag1 i3 i4 ag2 
isor 0.01 $c $n $ag $i 
simu 0.01 0.02 3.8 i3
Ag2    5   0.908859  0.233096  0.138165 10.800000  0.091990  0.089400 = 
           0.087910  0.011380 -0.004320 -0.013680
Ag2'   5   0.949566  0.217839  0.157508 10.200000  0.118390  0.088110 = 
           0.102110 -0.006950  0.035410 -0.000540
Ag3    5   1.007032  0.149434  0.143095 10.500000  0.058040  0.096830 = 
           0.099590 -0.030220  0.001230 -0.000420
Ag3'   5   1.017997  0.103750  0.177366 10.500000  0.060340  0.106390 = 
           0.082430 -0.025230  0.001980 -0.008000
The above restraints were used due to the disorder of inorganic framework and the distortion of thermal ellipsoid for phen atoms.
;
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
_platon_squeeze_void_content
1 -0.002 0.240 0.621 2646 550 ' '
_platon_squeeze_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1387P)²+35.7400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 671 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3339
_refine_ls_number_parameters     196
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2366
_refine_ls_wR_factor_gt          0.2075
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.158
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.0000 0.2500 0.05211(4) 0.0517(3) Uani 1 2 d S TU P . .
I4 I 0.92897(3) 0.42897(3) 0.07103(3) 0.0437(2) Uani 1 3 d S TU P . .
I3 I 0.80581(3) 0.26122(3) 0.07365(4) 0.0588(2) Uani 1 1 d . U . . .
I2 I 0.89521(4) 0.11487(4) 0.17298(5) 0.0795(3) Uani 1 1 d . U . . .
Co1 Co 0.93306(5) -0.06694(5) 0.93306(5) 0.0331(4) Uani 1 3 d S T P . .
Ag2 Ag 0.90867(7) 0.23317(7) 0.13817(7) 0.0887(5) Uani 0.8 1 d . U P . .
Ag2' Ag 0.9472(3) 0.2185(3) 0.1566(3) 0.101(2) Uani 0.2 1 d . U P . .
Ag1 Ag 0.85401(8) 0.35401(8) 0.14599(8) 0.1219(8) Uani 1 3 d S TU P . .
Ag3 Ag 1.00710(10) 0.14956(12) 0.14292(11) 0.0848(8) Uani 0.5 1 d . U P . .
Ag3' Ag 1.01785(9) 0.10357(12) 0.17751(10) 0.0848(7) Uani 0.5 1 d . . P . .
N1 N 0.9251(3) 0.0272(3) 0.9331(3) 0.0362(18) Uani 1 1 d . U . . .
C11 C 0.8246(3) 0.0050(5) 0.9279(5) 0.050(2) Uani 1 1 d D U . . .
N2 N 0.8397(4) -0.0544(4) 0.9272(4) 0.056(2) Uani 1 1 d . U . . .
C4 C 0.8577(4) 0.1088(5) 0.9334(5) 0.058(2) Uani 1 1 d D U . . .
C1 C 0.9688(5) 0.0670(5) 0.9377(4) 0.054(3) Uani 1 1 d . U . . .
H1 H 1.0072 0.0534 0.9405 0.064 Uiso 1 1 calc R U . . .
C2 C 0.9596(5) 0.1253(5) 0.9385(6) 0.066(3) Uani 1 1 d . U . . .
H2 H 0.9909 0.1514 0.9396 0.079 Uiso 1 1 calc R U . . .
C6 C 0.7509(5) 0.0802(5) 0.9247(7) 0.093(3) Uani 1 1 d D U . . .
H6 H 0.7116 0.0912 0.9240 0.111 Uiso 1 1 calc R U . . .
C3 C 0.8973(6) 0.1476(6) 0.9376(6) 0.067(3) Uani 1 1 d . U . . .
H3 H 0.8885 0.1874 0.9400 0.081 Uiso 1 1 calc R U . . .
C10 C 0.7978(4) -0.0881(6) 0.9288(6) 0.076(3) Uani 1 1 d D U . . .
H10 H 0.8070 -0.1277 0.9326 0.091 Uiso 1 1 calc R U . . .
C12 C 0.8697(5) 0.0463(5) 0.9312(4) 0.045(2) Uani 1 1 d . U . . .
C7 C 0.7674(3) 0.0280(4) 0.9235(7) 0.080(3) Uani 1 1 d D U . . .
C8 C 0.7214(5) -0.0135(4) 0.9222(10) 0.127(4) Uani 1 1 d D U . . .
H8 H 0.6825 -0.0018 0.9193 0.153 Uiso 1 1 calc R U . . .
C5 C 0.7974(3) 0.1211(5) 0.9273(8) 0.100(3) Uani 1 1 d D U . . .
H5 H 0.7871 0.1605 0.9247 0.120 Uiso 1 1 calc R U . . .
C9 C 0.7368(4) -0.0745(4) 0.9257(9) 0.115(4) Uani 1 1 d D U . . .
H9 H 0.7084 -0.1037 0.9258 0.138 Uiso 1 1 calc R U . . .


_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 Ag2' 2.766(7) 14_654 ?
I1 Ag2' 2.766(7) . ?
I1 Ag2 2.8882(18) 14_654 ?
I1 Ag2 2.8882(17) . ?
I1 Ag3' 2.988(3) 24_553 ?
I1 Ag3' 2.988(3) 9_654 ?
I1 Ag3 3.093(3) 14_654 ?
I1 Ag3 3.093(3) . ?
I4 Ag3' 2.815(2) 24_553 ?
I4 Ag3' 2.815(2) 14_654 ?
I4 Ag3' 2.815(2) 19_564 ?
I4 Ag3 2.833(3) 24_553 ?
I4 Ag3 2.833(3) 19_564 ?
I4 Ag3 2.833(3) 14_654 ?
I4 Ag1 2.962(3) . ?
I3 Ag2' 2.777(7) 11_556 ?
I3 Ag3' 2.801(3) 24_553 ?
I3 Ag2 2.8430(18) . ?
I3 Ag3 2.850(3) 24_553 ?
I3 Ag2 2.8592(18) 11_556 ?
I3 Ag1 2.9004(12) . ?
I2 Ag2' 2.670(7) . ?
I2 Ag3 2.759(2) . ?
I2 Ag3' 2.811(2) . ?
I2 Ag2 2.8297(19) . ?
Co1 N2 2.152(9) 5_546 ?
Co1 N2 2.152(9) 9_645 ?
Co1 N2 2.152(9) . ?
Co1 N1 2.155(7) 5_546 ?
Co1 N1 2.155(7) 9_645 ?
Co1 N1 2.155(7) . ?
Ag2 Ag2' 1.031(8) . ?
Ag2 I3 2.8592(18) 8_645 ?
Ag2 Ag3 2.948(3) . ?
Ag2 Ag1 3.0308(18) . ?
Ag2 Ag3 3.295(3) 14_654 ?
Ag2' Ag3 2.106(8) . ?
Ag2' I3 2.777(7) 8_645 ?
Ag2' Ag2' 2.806(15) 14_654 ?
Ag2' Ag3' 3.113(8) . ?
Ag2' Ag3 3.201(8) 14_654 ?
Ag1 I3 2.9004(12) 8_645 ?
Ag1 I3 2.9004(12) 11_556 ?
Ag1 Ag2 3.0308(18) 8_645 ?
Ag1 Ag2 3.0308(18) 11_556 ?
Ag1 Ag3' 3.162(3) 14_654 ?
Ag1 Ag3' 3.162(3) 24_553 ?
Ag1 Ag3' 3.162(3) 19_564 ?
Ag1 Ag3 3.170(3) 19_564 ?
Ag1 Ag3 3.170(3) 14_654 ?
Ag3 Ag3' 1.336(4) . ?
Ag3 I4 2.833(3) 14_654 ?
Ag3 I3 2.850(3) 18 ?
Ag3 Ag1 3.170(3) 14_654 ?
Ag3 Ag2' 3.201(8) 14_654 ?
Ag3 Ag2 3.295(3) 14_654 ?
Ag3' I3 2.801(3) 18 ?
Ag3' I4 2.815(2) 14_654 ?
Ag3' I1 2.988(3) 5_645 ?
Ag3' Ag1 3.162(3) 14_654 ?
N1 C12 1.337(13) . ?
N1 C1 1.354(14) . ?
C11 C12 1.397(14) . ?
C11 N2 1.400(15) . ?
C11 C7 1.408(11) . ?
N2 C10 1.228(14) . ?
C4 C3 1.268(17) . ?
C4 C5 1.411(11) . ?
C4 C12 1.453(16) . ?
C1 C2 1.348(17) . ?
C2 C3 1.509(18) . ?
C6 C7 1.251(15) . ?
C6 C5 1.415(13) . ?
C10 C9 1.427(12) . ?
C7 C8 1.414(12) . ?
C8 C9 1.437(12) . ?

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
Ag2' I1 Ag2' 61.0(3) 14_654 . ?
Ag2' I1 Ag2 20.85(16) 14_654 14_654 ?
Ag2' I1 Ag2 76.28(16) . 14_654 ?
Ag2' I1 Ag2 76.28(16) 14_654 . ?
Ag2' I1 Ag2 20.86(16) . . ?
Ag2 I1 Ag2 94.35(7) 14_654 . ?
Ag2' I1 Ag3' 115.20(16) 14_654 24_553 ?
Ag2' I1 Ag3' 91.44(16) . 24_553 ?
Ag2 I1 Ag3' 132.42(6) 14_654 24_553 ?
Ag2 I1 Ag3' 71.40(6) . 24_553 ?
Ag2' I1 Ag3' 91.44(16) 14_654 9_654 ?
Ag2' I1 Ag3' 115.20(16) . 9_654 ?
Ag2 I1 Ag3' 71.40(6) 14_654 9_654 ?
Ag2 I1 Ag3' 132.42(6) . 9_654 ?
Ag3' I1 Ag3' 149.67(9) 24_553 9_654 ?
Ag2' I1 Ag3 41.66(16) 14_654 14_654 ?
Ag2' I1 Ag3 65.97(15) . 14_654 ?
Ag2 I1 Ag3 58.94(6) 14_654 14_654 ?
Ag2 I1 Ag3 66.76(6) . 14_654 ?
Ag3' I1 Ag3 73.97(6) 24_553 14_654 ?
Ag3' I1 Ag3 128.79(6) 9_654 14_654 ?
Ag2' I1 Ag3 65.97(15) 14_654 . ?
Ag2' I1 Ag3 41.66(16) . . ?
Ag2 I1 Ag3 66.76(6) 14_654 . ?
Ag2 I1 Ag3 58.94(6) . . ?
Ag3' I1 Ag3 128.80(6) 24_553 . ?
Ag3' I1 Ag3 73.97(6) 9_654 . ?
Ag3 I1 Ag3 95.91(10) 14_654 . ?
Ag3' I4 Ag3' 104.95(6) 24_553 14_654 ?
Ag3' I4 Ag3' 104.95(6) 24_553 19_564 ?
Ag3' I4 Ag3' 104.95(6) 14_654 19_564 ?
Ag3' I4 Ag3 27.36(7) 24_553 24_553 ?
Ag3' I4 Ag3 124.34(8) 14_654 24_553 ?
Ag3' I4 Ag3 80.76(7) 19_564 24_553 ?
Ag3' I4 Ag3 124.34(8) 24_553 19_564 ?
Ag3' I4 Ag3 80.76(7) 14_654 19_564 ?
Ag3' I4 Ag3 27.36(7) 19_564 19_564 ?
Ag3 I4 Ag3 104.92(6) 24_553 19_564 ?
Ag3' I4 Ag3 80.76(7) 24_553 14_654 ?
Ag3' I4 Ag3 27.36(7) 14_654 14_654 ?
Ag3' I4 Ag3 124.34(8) 19_564 14_654 ?
Ag3 I4 Ag3 104.92(6) 24_553 14_654 ?
Ag3 I4 Ag3 104.92(6) 19_564 14_654 ?
Ag3' I4 Ag1 66.32(5) 24_553 . ?
Ag3' I4 Ag1 66.32(5) 14_654 . ?
Ag3' I4 Ag1 66.32(5) 19_564 . ?
Ag3 I4 Ag1 66.29(5) 24_553 . ?
Ag3 I4 Ag1 66.29(5) 19_564 . ?
Ag3 I4 Ag1 66.29(5) 14_654 . ?
Ag2' I3 Ag3' 96.60(15) 11_556 24_553 ?
Ag2' I3 Ag2 146.40(16) 11_556 . ?
Ag3' I3 Ag2 74.84(6) 24_553 . ?
Ag2' I3 Ag3 69.34(16) 11_556 24_553 ?
Ag3' I3 Ag3 27.33(7) 24_553 24_553 ?
Ag2 I3 Ag3 98.84(7) . 24_553 ?
Ag2' I3 Ag2 21.00(16) 11_556 11_556 ?
Ag3' I3 Ag2 95.24(6) 24_553 11_556 ?
Ag2 I3 Ag2 125.87(6) . 11_556 ?
Ag3 I3 Ag2 70.50(6) 24_553 11_556 ?
Ag2' I3 Ag1 82.93(15) 11_556 . ?
Ag3' I3 Ag1 67.34(7) 24_553 . ?
Ag2 I3 Ag1 63.69(4) . . ?
Ag3 I3 Ag1 66.91(7) 24_553 . ?
Ag2 I3 Ag1 63.50(4) 11_556 . ?
Ag2' I2 Ag3 45.61(17) . . ?
Ag2' I2 Ag3' 69.16(17) . . ?
Ag3 I2 Ag3' 27.73(8) . . ?
Ag2' I2 Ag2 21.34(16) . . ?
Ag3 I2 Ag2 63.66(7) . . ?
Ag3' I2 Ag2 89.41(7) . . ?
N2 Co1 N2 94.5(4) 5_546 9_645 ?
N2 Co1 N2 94.5(4) 5_546 . ?
N2 Co1 N2 94.5(4) 9_645 . ?
N2 Co1 N1 77.5(3) 5_546 5_546 ?
N2 Co1 N1 168.7(3) 9_645 5_546 ?
N2 Co1 N1 94.2(3) . 5_546 ?
N2 Co1 N1 94.2(3) 5_546 9_645 ?
N2 Co1 N1 77.5(3) 9_645 9_645 ?
N2 Co1 N1 168.7(3) . 9_645 ?
N1 Co1 N1 94.8(3) 5_546 9_645 ?
N2 Co1 N1 168.6(3) 5_546 . ?
N2 Co1 N1 94.2(3) 9_645 . ?
N2 Co1 N1 77.5(3) . . ?
N1 Co1 N1 94.8(3) 5_546 . ?
N1 Co1 N1 94.8(3) 9_645 . ?
Ag2' Ag2 I2 70.6(4) . . ?
Ag2' Ag2 I3 171.3(4) . . ?
I2 Ag2 I3 105.69(6) . . ?
Ag2' Ag2 I3 75.0(4) . 8_645 ?
I2 Ag2 I3 110.05(6) . 8_645 ?
I3 Ag2 I3 113.67(6) . 8_645 ?
Ag2' Ag2 I1 72.9(4) . . ?
I2 Ag2 I1 113.32(6) . . ?
I3 Ag2 I1 102.33(6) . . ?
I3 Ag2 I1 111.52(6) 8_645 . ?
Ag2' Ag2 Ag3 28.9(4) . . ?
I2 Ag2 Ag3 57.00(6) . . ?
I3 Ag2 Ag3 142.49(8) . . ?
I3 Ag2 Ag3 103.77(7) 8_645 . ?
I1 Ag2 Ag3 64.00(6) . . ?
Ag2' Ag2 Ag1 128.5(4) . . ?
I2 Ag2 Ag1 143.73(8) . . ?
I3 Ag2 Ag1 59.08(4) . . ?
I3 Ag2 Ag1 58.92(4) 8_645 . ?
I1 Ag2 Ag1 102.47(7) . . ?
Ag3 Ag2 Ag1 154.11(9) . . ?
Ag2' Ag2 Ag3 75.7(4) . 14_654 ?
I2 Ag2 Ag3 145.92(7) . 14_654 ?
I3 Ag2 Ag3 108.39(7) . 14_654 ?
I3 Ag2 Ag3 54.62(5) 8_645 14_654 ?
I1 Ag2 Ag3 59.59(5) . 14_654 ?
Ag3 Ag2 Ag3 94.58(8) . 14_654 ?
Ag1 Ag2 Ag3 59.98(7) . 14_654 ?
Ag2 Ag2' Ag3 137.4(6) . . ?
Ag2 Ag2' I2 88.1(4) . . ?
Ag3 Ag2' I2 69.4(2) . . ?
Ag2 Ag2' I1 86.3(4) . . ?
Ag3 Ag2' I1 77.5(2) . . ?
I2 Ag2' I1 123.0(3) . . ?
Ag2 Ag2' I3 84.0(4) . 8_645 ?
Ag3 Ag2' I3 138.3(3) . 8_645 ?
I2 Ag2' I3 117.7(3) . 8_645 ?
I1 Ag2' I3 118.0(2) . 8_645 ?
Ag2 Ag2' Ag2' 124.4(6) . 14_654 ?
Ag3 Ag2' Ag2' 80.0(3) . 14_654 ?
I2 Ag2' Ag2' 146.6(4) . 14_654 ?
I1 Ag2' Ag2' 59.52(15) . 14_654 ?
I3 Ag2' Ag2' 77.2(2) 8_645 14_654 ?
Ag2 Ag2' Ag3' 141.1(5) . . ?
Ag3 Ag2' Ag3' 19.72(11) . . ?
I2 Ag2' Ag3' 57.56(14) . . ?
I1 Ag2' Ag3' 97.2(2) . . ?
I3 Ag2' Ag3' 126.1(2) 8_645 . ?
Ag2' Ag2' Ag3' 89.3(3) 14_654 . ?
Ag2 Ag2' Ag3 86.1(4) . 14_654 ?
Ag3 Ag2' Ag3 118.4(3) . 14_654 ?
I2 Ag2' Ag3 172.1(3) . 14_654 ?
I1 Ag2' Ag3 61.93(15) . 14_654 ?
I3 Ag2' Ag3 56.41(14) 8_645 14_654 ?
Ag2' Ag2' Ag3 40.4(2) 14_654 14_654 ?
Ag3' Ag2' Ag3 129.6(3) . 14_654 ?
I3 Ag1 I3 110.75(6) . 8_645 ?
I3 Ag1 I3 110.75(6) . 11_556 ?
I3 Ag1 I3 110.75(6) 8_645 11_556 ?
I3 Ag1 I4 108.16(6) . . ?
I3 Ag1 I4 108.16(6) 8_645 . ?
I3 Ag1 I4 108.16(6) 11_556 . ?
I3 Ag1 Ag2 57.23(4) . . ?
I3 Ag1 Ag2 57.59(4) 8_645 . ?
I3 Ag1 Ag2 147.15(12) 11_556 . ?
I4 Ag1 Ag2 104.69(6) . . ?
I3 Ag1 Ag2 147.15(12) . 8_645 ?
I3 Ag1 Ag2 57.23(4) 8_645 8_645 ?
I3 Ag1 Ag2 57.59(4) 11_556 8_645 ?
I4 Ag1 Ag2 104.69(6) . 8_645 ?
Ag2 Ag1 Ag2 113.80(5) . 8_645 ?
I3 Ag1 Ag2 57.59(4) . 11_556 ?
I3 Ag1 Ag2 147.15(12) 8_645 11_556 ?
I3 Ag1 Ag2 57.23(4) 11_556 11_556 ?
I4 Ag1 Ag2 104.69(6) . 11_556 ?
Ag2 Ag1 Ag2 113.80(5) . 11_556 ?
Ag2 Ag1 Ag2 113.80(5) 8_645 11_556 ?
I3 Ag1 Ag3' 134.68(6) . 14_654 ?
I3 Ag1 Ag3' 54.83(5) 8_645 14_654 ?
I3 Ag1 Ag3' 114.47(6) 11_556 14_654 ?
I4 Ag1 Ag3' 54.61(6) . 14_654 ?
Ag2 Ag1 Ag3' 84.91(6) . 14_654 ?
Ag2 Ag1 Ag3' 67.22(6) 8_645 14_654 ?
Ag2 Ag1 Ag3' 156.40(10) 11_556 14_654 ?
I3 Ag1 Ag3' 54.83(5) . 24_553 ?
I3 Ag1 Ag3' 114.47(6) 8_645 24_553 ?
I3 Ag1 Ag3' 134.68(6) 11_556 24_553 ?
I4 Ag1 Ag3' 54.61(6) . 24_553 ?
Ag2 Ag1 Ag3' 67.22(6) . 24_553 ?
Ag2 Ag1 Ag3' 156.40(10) 8_645 24_553 ?
Ag2 Ag1 Ag3' 84.91(6) 11_556 24_553 ?
Ag3' Ag1 Ag3' 89.82(9) 14_654 24_553 ?
I3 Ag1 Ag3' 114.47(6) . 19_564 ?
I3 Ag1 Ag3' 134.68(6) 8_645 19_564 ?
I3 Ag1 Ag3' 54.83(5) 11_556 19_564 ?
I4 Ag1 Ag3' 54.61(6) . 19_564 ?
Ag2 Ag1 Ag3' 156.40(10) . 19_564 ?
Ag2 Ag1 Ag3' 84.91(6) 8_645 19_564 ?
Ag2 Ag1 Ag3' 67.22(6) 11_556 19_564 ?
Ag3' Ag1 Ag3' 89.82(9) 14_654 19_564 ?
Ag3' Ag1 Ag3' 89.82(9) 24_553 19_564 ?
I3 Ag1 Ag3 138.80(6) . 19_564 ?
I3 Ag1 Ag3 110.33(6) 8_645 19_564 ?
I3 Ag1 Ag3 55.79(5) 11_556 19_564 ?
I4 Ag1 Ag3 54.90(6) . 19_564 ?
Ag2 Ag1 Ag3 154.34(10) . 19_564 ?
Ag2 Ag1 Ag3 64.15(6) 8_645 19_564 ?
Ag2 Ag1 Ag3 88.39(6) 11_556 19_564 ?
Ag3' Ag1 Ag3 70.60(8) 14_654 19_564 ?
Ag3' Ag1 Ag3 104.14(10) 24_553 19_564 ?
Ag3' Ag1 Ag3 24.35(7) 19_564 19_564 ?
I3 Ag1 Ag3 110.33(6) . 14_654 ?
I3 Ag1 Ag3 55.79(5) 8_645 14_654 ?
I3 Ag1 Ag3 138.80(6) 11_556 14_654 ?
I4 Ag1 Ag3 54.90(6) . 14_654 ?
Ag2 Ag1 Ag3 64.16(6) . 14_654 ?
Ag2 Ag1 Ag3 88.39(6) 8_645 14_654 ?
Ag2 Ag1 Ag3 154.34(10) 11_556 14_654 ?
Ag3' Ag1 Ag3 24.35(7) 14_654 14_654 ?
Ag3' Ag1 Ag3 70.60(8) 24_553 14_654 ?
Ag3' Ag1 Ag3 104.14(10) 19_564 14_654 ?
Ag3 Ag1 Ag3 90.24(9) 19_564 14_654 ?
Ag3' Ag3 Ag2' 128.1(3) . . ?
Ag3' Ag3 I2 78.32(14) . . ?
Ag2' Ag3 I2 65.0(2) . . ?
Ag3' Ag3 I4 75.57(15) . 14_654 ?
Ag2' Ag3 I4 153.1(2) . 14_654 ?
I2 Ag3 I4 116.03(9) . 14_654 ?
Ag3' Ag3 I3 74.30(15) . 18 ?
Ag2' Ag3 I3 88.0(2) . 18 ?
I2 Ag3 I3 113.86(9) . 18 ?
I4 Ag3 I3 113.32(8) 14_654 18 ?
Ag3' Ag3 Ag2 132.05(17) . . ?
Ag2' Ag3 Ag2 13.7(2) . . ?
I2 Ag3 Ag2 59.34(6) . . ?
I4 Ag3 Ag2 141.26(10) 14_654 . ?
I3 Ag3 Ag2 101.70(9) 18 . ?
Ag3' Ag3 I1 170.85(17) . . ?
Ag2' Ag3 I1 60.8(2) . . ?
I2 Ag3 I1 109.30(8) . . ?
I4 Ag3 I1 96.19(7) 14_654 . ?
I3 Ag3 I1 106.09(8) 18 . ?
Ag2 Ag3 I1 57.06(6) . . ?
Ag3' Ag3 Ag1 77.48(13) . 14_654 ?
Ag2' Ag3 Ag1 131.6(2) . 14_654 ?
I2 Ag3 Ag1 155.75(10) . 14_654 ?
I4 Ag3 Ag1 58.80(6) 14_654 14_654 ?
I3 Ag3 Ag1 57.31(6) 18 14_654 ?
Ag2 Ag3 Ag1 141.14(10) . 14_654 ?
I1 Ag3 Ag1 94.94(7) . 14_654 ?
Ag3' Ag3 Ag2' 128.4(2) . 14_654 ?
Ag2' Ag3 Ag2' 59.7(3) . 14_654 ?
I2 Ag3 Ag2' 123.15(16) . 14_654 ?
I4 Ag3 Ag2' 118.92(15) 14_654 14_654 ?
I3 Ag3 Ag2' 54.25(13) 18 14_654 ?
Ag2 Ag3 Ag2' 69.10(15) . 14_654 ?
I1 Ag3 Ag2' 52.10(13) . 14_654 ?
Ag1 Ag3 Ag2' 72.34(15) 14_654 14_654 ?
Ag3' Ag3 Ag2 123.37(16) . 14_654 ?
Ag2' Ag3 Ag2 77.1(2) . 14_654 ?
I2 Ag3 Ag2 141.30(10) . 14_654 ?
I4 Ag3 Ag2 101.20(7) 14_654 14_654 ?
I3 Ag3 Ag2 54.88(5) 18 14_654 ?
Ag2 Ag3 Ag2 85.28(8) . 14_654 ?
I1 Ag3 Ag2 53.64(5) . 14_654 ?
Ag1 Ag3 Ag2 55.87(6) 14_654 14_654 ?
Ag2' Ag3 Ag2 18.18(14) 14_654 14_654 ?
Ag3 Ag3' I3 78.38(16) . 18 ?
Ag3 Ag3' I2 73.95(14) . . ?
I3 Ag3' I2 113.76(9) 18 . ?
Ag3 Ag3' I4 77.08(15) . 14_654 ?
I3 Ag3' I4 115.42(8) 18 14_654 ?
I2 Ag3' I4 114.92(8) . 14_654 ?
Ag3 Ag3' I1 175.03(17) . 5_645 ?
I3 Ag3' I1 100.87(7) 18 5_645 ?
I2 Ag3' I1 110.68(8) . 5_645 ?
I4 Ag3' I1 98.99(8) 14_654 5_645 ?
Ag3 Ag3' Ag2' 32.14(18) . . ?
I3 Ag3' Ag2' 71.97(15) 18 . ?
I2 Ag3' Ag2' 53.28(15) . . ?
I4 Ag3' Ag2' 108.24(15) 14_654 . ?
I1 Ag3' Ag2' 152.35(15) 5_645 . ?
Ag3 Ag3' Ag1 78.17(14) . 14_654 ?
I3 Ag3' Ag1 57.83(6) 18 14_654 ?
I2 Ag3' Ag1 152.07(10) . 14_654 ?
I4 Ag3' Ag1 59.07(6) 14_654 14_654 ?
I1 Ag3' Ag1 97.24(7) 5_645 14_654 ?
Ag2' Ag3' Ag1 100.73(16) . 14_654 ?
C12 N1 C1 118.7(9) . . ?
C12 N1 Co1 113.9(6) . . ?
C1 N1 Co1 127.3(7) . . ?
C12 C11 N2 118.1(8) . . ?
C12 C11 C7 115.8(10) . . ?
N2 C11 C7 126.0(9) . . ?
C10 N2 C11 114.4(9) . . ?
C10 N2 Co1 133.3(9) . . ?
C11 N2 Co1 111.9(6) . . ?
C3 C4 C5 124.2(12) . . ?
C3 C4 C12 123.7(10) . . ?
C5 C4 C12 112.1(9) . . ?
C2 C1 N1 123.2(11) . . ?
C1 C2 C3 118.7(11) . . ?
C7 C6 C5 113.7(10) . . ?
C4 C3 C2 115.8(11) . . ?
N2 C10 C9 128.4(12) . . ?
N1 C12 C11 118.6(9) . . ?
N1 C12 C4 119.8(9) . . ?
C11 C12 C4 121.6(9) . . ?
C6 C7 C11 129.2(10) . . ?
C6 C7 C8 114.5(9) . . ?
C11 C7 C8 116.1(9) . . ?
C7 C8 C9 117.7(9) . . ?
C4 C5 C6 127.2(11) . . ?
C10 C9 C8 116.9(10) . . ?

_refine_diff_density_max         2.678
_refine_diff_density_min         -4.314
_refine_diff_density_rms         0.313

_shelxl_version_number           2014-3

