# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_173h
_database_code_depnum_ccdc_archive 'CCDC 2290883'
loop_
_audit_author_name
_audit_author_address
'Dindxian Jia'
;Soochow University
China
;
_audit_update_record             
;
2023-08-26 deposited with the CCDC.	2024-03-13 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         'C6 H24 Ag2 Co I4 N6'
_chemical_formula_sum            'C6 H24 Ag2 Co I4 N6'
_chemical_formula_weight         962.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'

_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, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'

_cell_length_a                   9.0389(11)
_cell_length_b                   9.0389(11)
_cell_length_c                   14.437(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1021.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3886
_cell_measurement_theta_min      3.8372
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_F_000             870
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    8.742
_shelx_estimated_absorpt_T_min   0.128
_shelx_estimated_absorpt_T_max   0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1277
_exptl_absorpt_correction_T_max  0.2738
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            9919
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.840
_diffrn_reflns_theta_max         25.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             634
_reflns_number_gt                620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.488
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+2.6881P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         634
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_restrained_S_all      1.273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.3333 0.6667 0.05039(8) 0.0518(4) Uani 1 3 d S T P . .
I1 I 0.39940(8) 0.39940(8) 0.0000 0.0382(3) Uani 1 2 d S T P . .
I2 I 0.3333 0.6667 0.2500 0.0301(3) Uani 1 6 d S T P . .
Co1 Co 1.0000 0.0000 0.2500 0.0235(4) Uani 1 6 d S T P . .
N1 N 0.9798(10) 0.1913(8) 0.1690(4) 0.0306(14) Uani 1 1 d . . . . .
H1A H 1.0835 0.2763 0.1547 0.037 Uiso 1 1 calc R U . . .
H1B H 0.9236 0.1452 0.1166 0.037 Uiso 1 1 calc R U . . .
C1 C 0.8878(10) 0.2567(9) 0.2238(5) 0.0302(17) Uani 1 1 d . . . . .
H1C H 0.8427 0.3100 0.1830 0.036 Uiso 1 1 calc R U . . .
H1D H 0.9658 0.3424 0.2670 0.036 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0503(5) 0.0503(5) 0.0549(7) 0.000 0.000 0.0251(2)
I1 0.0434(4) 0.0434(4) 0.0355(4) -0.0021(2) 0.0021(2) 0.0274(3)
I2 0.0305(4) 0.0305(4) 0.0293(6) 0.000 0.000 0.0153(2)
Co1 0.0204(6) 0.0204(6) 0.0296(10) 0.000 0.000 0.0102(3)
N1 0.028(4) 0.026(3) 0.035(3) 0.005(3) 0.007(3) 0.011(3)
C1 0.035(4) 0.023(4) 0.035(4) 0.000(3) -0.004(3) 0.017(3)

_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 2.8574(5) 5_565 ?
Ag1 I1 2.8574(5) 3_665 ?
Ag1 I1 2.8574(5) . ?
Ag1 I2 2.8818(13) . ?
I1 Ag1 2.8573(5) 8_665 ?
I2 Ag1 2.8818(13) 7_665 ?
Co1 N1 2.169(6) . ?
Co1 N1 2.169(6) 11_755 ?
Co1 N1 2.169(6) 3_645 ?
Co1 N1 2.169(6) 5_765 ?
Co1 N1 2.169(6) 7_665 ?
Co1 N1 2.169(6) 9_545 ?
N1 C1 1.469(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C1 C1 1.510(15) 7_665 ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Ag1 I1 113.752(19) 5_565 3_665 ?
I1 Ag1 I1 113.752(19) 5_565 . ?
I1 Ag1 I1 113.752(19) 3_665 . ?
I1 Ag1 I2 104.75(2) 5_565 . ?
I1 Ag1 I2 104.75(2) 3_665 . ?
I1 Ag1 I2 104.75(2) . . ?
Ag1 I1 Ag1 142.89(3) 8_665 . ?
Ag1 I2 Ag1 180.0 . 7_665 ?
N1 Co1 N1 92.7(4) . 11_755 ?
N1 Co1 N1 93.7(2) . 3_645 ?
N1 Co1 N1 171.6(4) 11_755 3_645 ?
N1 Co1 N1 93.7(2) . 5_765 ?
N1 Co1 N1 80.5(4) 11_755 5_765 ?
N1 Co1 N1 93.7(2) 3_645 5_765 ?
N1 Co1 N1 80.5(4) . 7_665 ?
N1 Co1 N1 93.7(2) 11_755 7_665 ?
N1 Co1 N1 92.7(4) 3_645 7_665 ?
N1 Co1 N1 171.6(4) 5_765 7_665 ?
N1 Co1 N1 171.6(4) . 9_545 ?
N1 Co1 N1 93.7(2) 11_755 9_545 ?
N1 Co1 N1 80.5(4) 3_645 9_545 ?
N1 Co1 N1 92.7(4) 5_765 9_545 ?
N1 Co1 N1 93.7(2) 7_665 9_545 ?
C1 N1 Co1 108.7(4) . . ?
C1 N1 H1A 109.9 . . ?
Co1 N1 H1A 109.9 . . ?
C1 N1 H1B 109.9 . . ?
Co1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
N1 C1 C1 109.9(5) . 7_665 ?
N1 C1 H1C 109.7 . . ?
C1 C1 H1C 109.7 7_665 . ?
N1 C1 H1D 109.7 . . ?
C1 C1 H1D 109.7 7_665 . ?
H1C C1 H1D 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C1 -39.4(8) . . . 7_665 ?

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
C1 H1D I2 0.97 3.15 3.895(7) 134.3 1_655
N1 H1B I1 0.89 3.04 3.842(7) 150.7 3_655
N1 H1B I1 0.89 3.04 3.842(7) 150.7 3_655
N1 H1B I1 0.89 3.04 3.842(7) 150.7 3_655
C1 H1D I2 0.97 3.15 3.895(7) 134.3 1_655

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.095

_shelx_res_file                  
;

    173h.res created by SHELXL-2014/7

TITL 173h in P6(3)               New: P6322
CELL  0.71073    9.0389    9.0389   14.4370    90.000    90.000   120.000
ZERR        2    0.0011    0.0011    0.0030     0.000     0.000     0.000
LATT -1
SYMM           X - Y ,              X ,    0.50000 + Z
SYMM             - Y ,          X - Y ,              Z
SYMM             - X ,            - Y ,    0.50000 + Z
SYMM         - X + Y ,            - X ,              Z
SYMM               Y ,        - X + Y ,    0.50000 + Z
SYMM             - Y ,            - X ,    0.50000 - Z
SYMM           X - Y ,            - Y ,            - Z
SYMM               X ,          X - Y ,    0.50000 - Z
SYMM               Y ,              X ,            - Z
SYMM         - X + Y ,              Y ,    0.50000 - Z
SYMM             - X ,        - X + Y ,            - Z
SFAC C  H  Ag Co I  N
UNIT 12 48 4 2 8 12
OMIT   0.00  50.70
L.S. 10
ACTA
BOND $H
FMAP 2
PLAN 30
HTAB C1 I2_$2
HTAB N1 I1_$1
eqiv $1 -y+1, x-y, z
htab n1 i1_$1
SIZE 0.400 0.200 0.200
HTAB
CONF
WPDB -2
SHEL 99999.000000 0.000000
TWIN
CONF
HTAB N1 I1_$1
EQIV $2 x+1, y, z
HTAB C1 I2_$2
TEMP 20.0
WGHT    0.018100    2.688100
EXTI    0.003498
BASF   0.04131
FVAR       0.14098
AG1   3    0.333333    0.666667    0.050386    10.33330    0.05030    0.05030 =
         0.05492    0.00000    0.00000    0.02515
I1    5    0.399399    0.399399    0.000000    10.50000    0.04337    0.04337 =
         0.03550   -0.00213    0.00213    0.02744
I2    5    0.333333    0.666667    0.250000    10.16667    0.03052    0.03052 =
         0.02934    0.00000    0.00000    0.01526
CO1   4    1.000000    0.000000    0.250000    10.16667    0.02037    0.02037 =
         0.02964    0.00000    0.00000    0.01018
N1    6    0.979768    0.191261    0.168985    11.00000    0.02763    0.02620 =
         0.03461    0.00493    0.00684    0.01085
AFIX  23
H1A   2    1.083516    0.276295    0.154672    11.00000   -1.20000
H1B   2    0.923642    0.145207    0.116570    11.00000   -1.20000
AFIX   0
C1    1    0.887799    0.256749    0.223775    11.00000    0.03500    0.02318 =
         0.03547    0.00015   -0.00409    0.01693
AFIX  23
H1C   2    0.842656    0.310037    0.183039    11.00000   -1.20000
H1D   2    0.965765    0.342438    0.267043    11.00000   -1.20000
AFIX   0
HKLF 4 1  1.0000  1.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000

REM  173h in P6(3)               New: P6322
REM R1 =  0.0240 for     620 Fo > 4sig(Fo)  and  0.0252 for all     634 data
REM     33 parameters refined using      0 restraints

END

WGHT      0.0181      2.6879

REM Instructions for potential hydrogen bonds
HTAB N1 I1_$1
HTAB C1 I2_$2

REM Highest difference peak  0.704,  deepest hole -0.721,  1-sigma level  0.095
Q1    1   1.0000  0.0000  0.0000  10.16667  0.05    0.70
Q2    1   0.6667  0.3333  0.2500  10.16667  0.05    0.60
Q3    1   0.5960  0.5960  0.0000  10.50000  0.05    0.45
Q4    1   0.2039  0.2039  0.0000  10.50000  0.05    0.43
Q5    1   0.1962  0.5956 -0.0012  11.00000  0.05    0.43
Q6    1   0.2846  0.3345  0.0014  11.00000  0.05    0.37
Q7    1   1.0000  0.0000  0.0703  10.33333  0.05    0.37
Q8    1   0.9319  0.0681  0.2500  10.50000  0.05    0.35
Q9    1   0.4164  0.2210 -0.0021  11.00000  0.05    0.35
Q10   1   0.2639  0.7361 -0.0574  11.00000  0.05    0.34
Q11   1   0.9246  0.2655 -0.0019  11.00000  0.05    0.34
Q12   1   0.1989  0.5994  0.2500  10.50000  0.05    0.33
Q13   1   0.6667  0.3333  0.1419  10.33333  0.05    0.33
Q14   1   0.8126  0.1874  0.2500  10.50000  0.05    0.28
Q15   1   1.0609  0.3355  0.2632  11.00000  0.05    0.27
Q16   1   0.3237  0.8599  0.0672  11.00000  0.05    0.27
Q17   1   0.8686  0.3255  0.0642  11.00000  0.05    0.26
Q18   1   0.4691  0.3397  0.0525  11.00000  0.05    0.26
Q19   1   0.2612  0.7364  0.0586  11.00000  0.05    0.25
Q20   1   0.2461  0.3326  0.0548  11.00000  0.05    0.24
Q21   1   1.1950  0.4400  0.0755  11.00000  0.05    0.23
Q22   1   0.9996  0.3973  0.3149  11.00000  0.05    0.22
Q23   1   0.2669  0.7331  0.2500  10.50000  0.05    0.22
Q24   1   0.9190  0.2547  0.1925  11.00000  0.05    0.22
Q25   1   1.0057  0.4072  0.1836  11.00000  0.05    0.21
Q26   1   0.3234  0.4822  0.0637  11.00000  0.05    0.21
Q27   1   0.7949  0.2076  0.0696  11.00000  0.05    0.21
Q28   1   0.9318  0.2688  0.2537  11.00000  0.05    0.20
Q29   1   0.3349  0.2551  0.0573  11.00000  0.05    0.20
Q30   1   0.8251  0.4126  0.2500  10.50000  0.05    0.20
;
_shelx_res_checksum              37856
####################################################################### 
# 
# 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_h173
_database_code_depnum_ccdc_archive 'CCDC 2290884'
loop_
_audit_author_name
_audit_author_address
'Dindxian Jia'
;Soochow University
China
;
_audit_update_record             
;
2023-08-26 deposited with the CCDC.	2024-03-13 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         ?
_chemical_formula_sum            'C6 H24 Ag2 Fe I4 N6'
_chemical_formula_weight         959.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'

_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, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'

_cell_length_a                   9.0851(11)
_cell_length_b                   9.0851(11)
_cell_length_c                   14.411(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1030.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3585
_cell_measurement_theta_min      3.8374
_cell_measurement_theta_max      25.35


_exptl_crystal_description       Block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.093
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    8.568
_shelx_estimated_absorpt_T_min   0.131
_shelx_estimated_absorpt_T_max   0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1309
_exptl_absorpt_correction_T_max  0.1977
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            2488
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.835
_diffrn_reflns_theta_max         25.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             633
_reflns_number_gt                561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.493
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0158(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.07(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         633
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.6667 0.3333 0.94955(7) 0.0486(3) Uani 1 3 d S T P . .
I1 I 0.40352(7) 0.40352(7) 1.0000 0.0356(3) Uani 1 2 d S T P . .
I2 I 0.6667 0.3333 0.7500 0.0297(3) Uani 1 6 d S T P . .
Fe1 Fe 1.0000 0.0000 0.2500 0.0237(4) Uani 1 6 d S T P . .
N1 N 0.9760(9) 0.1927(8) 0.1677(4) 0.0297(14) Uani 1 1 d . . . . .
H1A H 1.0787 0.2777 0.1528 0.03(2) Uiso 1 1 calc R . . . .
H1B H 0.9192 0.1463 0.1156 0.04(2) Uiso 1 1 calc R . . . .
C1 C 0.8844(9) 0.2579(8) 0.2236(5) 0.0320(17) Uani 1 1 d . . . . .
H1C H 0.8389 0.3108 0.1830 0.04(2) Uiso 1 1 calc R . . . .
H1D H 0.9625 0.3434 0.2666 0.04(2) Uiso 1 1 calc R . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0468(4) 0.0468(4) 0.0524(7) 0.000 0.000 0.0234(2)
I1 0.0394(3) 0.0394(3) 0.0352(4) -0.0016(2) 0.0016(2) 0.0250(3)
I2 0.0303(4) 0.0303(4) 0.0285(5) 0.000 0.000 0.01514(19)
Fe1 0.0191(6) 0.0191(6) 0.0327(10) 0.000 0.000 0.0096(3)
N1 0.022(4) 0.031(3) 0.036(3) 0.006(3) 0.006(3) 0.014(3)
C1 0.034(4) 0.023(3) 0.043(5) -0.001(3) -0.005(3) 0.016(3)

_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 2.8592(5) 3_655 ?
Ag1 I1 2.8592(5) 5_665 ?
Ag1 I1 2.8592(5) . ?
Ag1 I2 2.8758(12) . ?
I1 Ag1 2.8592(5) 8_567 ?
I2 Ag1 2.8758(12) 7_666 ?
Fe1 N1 2.214(6) 7_665 ?
Fe1 N1 2.214(6) . ?
Fe1 N1 2.214(6) 11_755 ?
Fe1 N1 2.214(6) 3_645 ?
Fe1 N1 2.214(6) 5_765 ?
Fe1 N1 2.214(6) 9_545 ?
N1 C1 1.478(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C1 C1 1.501(13) 7_665 ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Ag1 I1 113.767(16) 3_655 5_665 ?
I1 Ag1 I1 113.767(16) 3_655 . ?
I1 Ag1 I1 113.768(16) 5_665 . ?
I1 Ag1 I2 104.73(2) 3_655 . ?
I1 Ag1 I2 104.73(2) 5_665 . ?
I1 Ag1 I2 104.73(2) . . ?
Ag1 I1 Ag1 144.30(2) 8_567 . ?
Ag1 I2 Ag1 180.0 . 7_666 ?
N1 Fe1 N1 79.3(3) 7_665 . ?
N1 Fe1 N1 94.0(2) 7_665 11_755 ?
N1 Fe1 N1 93.5(3) . 11_755 ?
N1 Fe1 N1 93.5(3) 7_665 3_645 ?
N1 Fe1 N1 94.0(2) . 3_645 ?
N1 Fe1 N1 170.2(4) 11_755 3_645 ?
N1 Fe1 N1 170.2(4) 7_665 5_765 ?
N1 Fe1 N1 94.0(2) . 5_765 ?
N1 Fe1 N1 79.3(3) 11_755 5_765 ?
N1 Fe1 N1 94.0(2) 3_645 5_765 ?
N1 Fe1 N1 94.0(2) 7_665 9_545 ?
N1 Fe1 N1 170.2(4) . 9_545 ?
N1 Fe1 N1 94.0(2) 11_755 9_545 ?
N1 Fe1 N1 79.3(3) 3_645 9_545 ?
N1 Fe1 N1 93.5(3) 5_765 9_545 ?
C1 N1 Fe1 108.9(4) . . ?
C1 N1 H1A 109.9 . . ?
Fe1 N1 H1A 109.9 . . ?
C1 N1 H1B 109.9 . . ?
Fe1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
N1 C1 C1 110.3(4) . 7_665 ?
N1 C1 H1C 109.6 . . ?
C1 C1 H1C 109.6 7_665 . ?
N1 C1 H1D 109.6 . . ?
C1 C1 H1D 109.6 7_665 . ?
H1C C1 H1D 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C1 -39.8(8) . . . 7_665 ?

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
C1 H1D I2 0.97 3.18 3.927(7) 134.7 2_654
N1 H1B I1 0.89 3.04 3.842(7) 150.9 3_654

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.138

_shelx_res_file                  
;

    h173.res created by SHELXL-2014/7

TITL h173 in P6(3)               New: P6322
CELL  0.71073    9.0851    9.0851   14.4110    90.000    90.000   120.000
ZERR        2    0.0011    0.0011    0.0030     0.000     0.000     0.000
LATT -1
SYMM           X - Y ,              X ,    0.50000 + Z
SYMM             - Y ,          X - Y ,              Z
SYMM             - X ,            - Y ,    0.50000 + Z
SYMM         - X + Y ,            - X ,              Z
SYMM               Y ,        - X + Y ,    0.50000 + Z
SYMM             - Y ,            - X ,    0.50000 - Z
SYMM           X - Y ,            - Y ,            - Z
SYMM               X ,          X - Y ,    0.50000 - Z
SYMM               Y ,              X ,            - Z
SYMM         - X + Y ,              Y ,    0.50000 - Z
SYMM             - X ,        - X + Y ,            - Z
SFAC C  H  Ag Fe I  N
UNIT 12 48 4 2 8 12
OMIT   0.00  50.70
L.S. 10
ACTA
BOND $H
FMAP 2
PLAN 0
HTAB C1 I2_$2
EQIV $2 x-y+1, x, z-1/2
HTAB N1 I1_$1
EQIV $1 -y+1, x-y, z-1
TWIN
htab
CONF
SHEL 99999.000000 0.000000
WPDB -2
CONF
SIZE 0.280 0.320 0.400
TEMP 20.0
WGHT    0.024400
EXTI    0.015820
BASF  -0.06676
FVAR       0.12771
AG1   3    0.666667    0.333333    0.949553    10.33330    0.04677    0.04677 =
         0.05236    0.00000    0.00000    0.02339
I1    5    0.403523    0.403523    1.000000    10.50000    0.03939    0.03939 =
         0.03517   -0.00159    0.00159    0.02498
I2    5    0.666667    0.333333    0.750000    10.16667    0.03028    0.03028 =
         0.02853    0.00000    0.00000    0.01514
FE1   4    1.000000    0.000000    0.250000    10.16667    0.01911    0.01911 =
         0.03274    0.00000    0.00000    0.00955
N1    6    0.976041    0.192729    0.167733    11.00000    0.02250    0.03097 =
         0.03584    0.00605    0.00595    0.01353
AFIX  23
H1A   2    1.078705    0.277655    0.152773    11.00000    0.03190
H1B   2    0.919236    0.146287    0.115552    11.00000    0.03992
AFIX   0
C1    1    0.884377    0.257947    0.223568    11.00000    0.03357    0.02294 =
         0.04251   -0.00071   -0.00491    0.01628
AFIX  23
H1C   2    0.838913    0.310825    0.183042    11.00000    0.03938
H1D   2    0.962533    0.343424    0.266628    11.00000    0.04382
AFIX   0
HKLF 4 1  1.0000  1.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000

REM  h173 in P6(3)               New: P6322
REM R1 =  0.0235 for     561 Fo > 4sig(Fo)  and  0.0299 for all     633 data
REM     37 parameters refined using      0 restraints

END

WGHT      0.0244      0.0000

REM Instructions for potential hydrogen bonds
HTAB N1 I1_$1
HTAB C1 I2_$2

REM Highest difference peak  0.847,  deepest hole -0.710,  1-sigma level  0.138
Q1    1   0.6667  0.3333  0.6844  10.33333  0.05    0.85
Q2    1   0.6667  0.3333  1.0025  10.33333  0.05    0.75
Q3    1   0.6667  0.3333  0.8668  10.33333  0.05    0.62
Q4    1   0.4309  0.4219  1.0576  11.00000  0.05    0.48
Q5    1   0.9903  0.3815  0.3780  11.00000  0.05    0.44
Q6    1   0.7964  0.2282  0.9922  11.00000  0.05    0.38
Q7    1   1.0000  0.1798  0.0000  10.50000  0.05    0.36
Q8    1   1.0000  0.0000  0.1306  10.33333  0.05    0.36
Q9    1   0.8398  0.1602  0.2500  10.50000  0.05    0.36
Q10   1   0.8707  0.3432  0.3324  11.00000  0.05    0.34
Q11   1   1.0676  0.5338  0.2500  10.50000  0.05    0.31
Q12   1   0.8211  0.0000  0.0000  10.50000  0.05    0.31
Q13   1   1.0000  0.0000  0.1785  10.33333  0.05    0.30
Q14   1   1.1496  0.2993  0.2500  10.50000  0.05    0.28
Q15   1   0.6667  0.3333  1.0658  10.33333  0.05    0.27
Q16   1   0.7985  0.2549  0.7205  11.00000  0.05    0.26
Q17   1   0.5872  0.4128  0.7500  10.50000  0.05    0.26
Q18   1   0.8759  0.4379  0.2500  10.50000  0.05    0.26
Q19   1   0.5395  0.2627  0.9356  11.00000  0.05    0.25
Q20   1   0.8751  0.3574  0.9864  11.00000  0.05    0.25
;
_shelx_res_checksum              83777
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2290885'
loop_
_audit_author_name
_audit_author_address
'Dindxian Jia'
;Soochow University
China
;
_audit_update_record             
;
2023-08-26 deposited with the CCDC.	2024-03-13 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         'C8 H28 Ag2 Co I4 N6 O'
_chemical_formula_sum            'C8 H28 Ag2 Co I4 N6 O'
_chemical_formula_weight         1006.63

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

_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'

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

_cell_length_a                   21.681(4)
_cell_length_b                   21.681(4)
_cell_length_c                   9.2216(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4334.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4758
_cell_measurement_theta_min      3.0494
_cell_measurement_theta_max      25.35


_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.126
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4874
_exptl_absorpt_correction_T_max  0.6798
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            19638
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1056
_reflns_number_gt                924
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_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)+(0.1910P)²+85.0983P] 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_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1056
_refine_ls_number_parameters     35
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.4235(2) 0.5000 0.5000 0.0860(15) Uani 0.5 2 d S T P . .
I1 I 0.33848(9) 0.41152(9) 0.6250 0.0707(13) Uani 0.5 2 d S T P . .
I2 I 0.5000 0.44207(18) 0.2903(4) 0.0789(13) Uani 0.5 2 d S T P . .
Co1 Co 0.5000 0.7500 0.3750 0.112(3) Uani 1 8 d S T P . .
N1 N 0.5943(16) 0.7500 0.405(4) 0.231(16) Uani 1 2 d DS T P . .
H1A H 0.6107 0.7167 0.3632 0.277 Uiso 0.5 1 calc R U P . .
H1B H 0.6107 0.7833 0.3632 0.277 Uiso 0.5 1 calc R U P . .
N2 N 0.5000 0.7500 0.591(7) 0.231(16) Uani 1 4 d DS T P . .
C1 C 0.608(2) 0.7500 0.562(5) 0.231(16) Uani 1 2 d DS T P . .
C2 C 0.5569(14) 0.723(3) 0.653(6) 0.231(16) Uani 0.5 1 d D . P . .
O1 O 0.333(3) 0.417(3) 0.1250 0.13(3) Uiso 0.25 2 d S . P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.075(3) 0.077(3) 0.106(3) 0.006(2) 0.000 0.000
I1 0.0524(13) 0.0524(13) 0.107(3) 0.0111(11) 0.0111(11) -0.0023(12)
I2 0.063(2) 0.089(2) 0.085(2) -0.0121(18) 0.000 0.000
Co1 0.107(4) 0.107(4) 0.121(7) 0.000 0.000 0.000
N1 0.079(13) 0.44(5) 0.17(2) 0.000 -0.010(17) 0.000
N2 0.079(13) 0.44(5) 0.17(2) 0.000 -0.010(17) 0.000
C1 0.079(13) 0.44(5) 0.17(2) 0.000 -0.010(17) 0.000
C2 0.079(13) 0.44(5) 0.17(2) 0.000 -0.010(17) 0.000

_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 2.841(4) . ?
Ag1 I2 2.841(4) 17_666 ?
Ag1 I1 2.899(3) 10_544 ?
Ag1 I1 2.899(3) . ?
Ag1 Ag1 3.318(9) 17_666 ?
I1 Ag1 2.899(3) 12_454 ?
I2 Ag1 2.841(4) 17_666 ?
Co1 N2 2.00(6) 18_576 ?
Co1 N2 2.00(6) . ?
Co1 N1 2.06(3) . ?
Co1 N1 2.06(3) 18_576 ?
Co1 N1 2.06(3) 11_564 ?
Co1 N1 2.06(3) 28_656 ?
N1 C1 1.482(19) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 C2 1.48(2) . ?
N2 C2 1.48(2) 15_464 ?
N2 C2 1.48(2) 5_655 ?
N2 C2 1.48(2) 11_564 ?
C1 C2 1.51(2) . ?
C1 C2 1.51(2) 15_464 ?
C2 C2 1.19(15) 15_464 ?

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 108.53(16) . 17_666 ?
I2 Ag1 I1 113.15(7) . 10_544 ?
I2 Ag1 I1 110.45(8) 17_666 10_544 ?
I2 Ag1 I1 110.45(8) . . ?
I2 Ag1 I1 113.15(7) 17_666 . ?
I1 Ag1 I1 101.06(16) 10_544 . ?
I2 Ag1 Ag1 54.27(8) . 17_666 ?
I2 Ag1 Ag1 54.27(8) 17_666 17_666 ?
I1 Ag1 Ag1 129.47(8) 10_544 17_666 ?
I1 Ag1 Ag1 129.47(8) . 17_666 ?
Ag1 I1 Ag1 177.89(16) 12_454 . ?
Ag1 I2 Ag1 71.47(16) . 17_666 ?
N2 Co1 N2 180.000(16) 18_576 . ?
N2 Co1 N1 97.6(12) 18_576 . ?
N2 Co1 N1 82.4(12) . . ?
N2 Co1 N1 82.4(12) 18_576 18_576 ?
N2 Co1 N1 97.6(12) . 18_576 ?
N1 Co1 N1 91.0(3) . 18_576 ?
N2 Co1 N1 97.6(12) 18_576 11_564 ?
N2 Co1 N1 82.4(12) . 11_564 ?
N1 Co1 N1 165(2) . 11_564 ?
N1 Co1 N1 91.0(3) 18_576 11_564 ?
N2 Co1 N1 82.4(12) 18_576 28_656 ?
N2 Co1 N1 97.6(12) . 28_656 ?
N1 Co1 N1 91.0(3) . 28_656 ?
N1 Co1 N1 165(2) 18_576 28_656 ?
N1 Co1 N1 91.0(3) 11_564 28_656 ?
C1 N1 Co1 109(3) . . ?
C1 N1 H1A 109.8 . . ?
Co1 N1 H1A 109.8 . . ?
C1 N1 H1B 109.8 . . ?
Co1 N1 H1B 109.8 . . ?
H1A N1 H1B 108.3 . . ?
C2 N2 C2 47(6) . 15_464 ?
C2 N2 C2 113(4) . 5_655 ?
C2 N2 C2 135(7) 15_464 5_655 ?
C2 N2 C2 135(7) . 11_564 ?
C2 N2 C2 113(4) 15_464 11_564 ?
C2 N2 C2 47(6) 5_655 11_564 ?
C2 N2 Co1 113(3) . . ?
C2 N2 Co1 113(3) 15_464 . ?
C2 N2 Co1 113(3) 5_655 . ?
C2 N2 Co1 113(3) 11_564 . ?
N1 C1 C2 113(4) . . ?
N1 C1 C2 113(4) . 15_464 ?
C2 C1 C2 46(6) . 15_464 ?
C2 C2 N2 66(3) 15_464 . ?
C2 C2 C1 67(3) 15_464 . ?
N2 C2 C1 104(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 25(3) . . . . ?
Co1 N1 C1 C2 -25(3) . . . 15_464 ?
C2 N2 C2 C2 -131(7) 5_655 . . 15_464 ?
C2 N2 C2 C2 -79.5(14) 11_564 . . 15_464 ?
Co1 N2 C2 C2 100.5(14) . . . 15_464 ?
C2 N2 C2 C1 -57(5) 15_464 . . . ?
C2 N2 C2 C1 172(3) 5_655 . . . ?
C2 N2 C2 C1 -136(5) 11_564 . . . ?
Co1 N2 C2 C1 44(6) . . . . ?
N1 C1 C2 C2 -101(2) . . . 15_464 ?
N1 C1 C2 N2 -44(6) . . . . ?
C2 C1 C2 N2 56(5) 15_464 . . . ?

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
N1 H1B I1 0.89 2.99 3.803(14) 152.2 4_564
N1 H1A I1 0.89 2.99 3.803(14) 152.2 17_666
N1 H1B I1 0.89 2.99 3.803(14) 152.2 4_564
N1 H1A I1 0.89 2.99 3.803(14) 152.2 17_666
N1 H1B I1 0.89 2.99 3.803(14) 152.2 4_564
N1 H1A I1 0.89 2.99 3.803(14) 152.2 17_666
N1 H1A I1 0.89 2.99 3.803(14) 152.2 17_666
N1 H1B I1 0.89 2.99 3.803(14) 152.2 4_564

_refine_diff_density_max         1.048
_refine_diff_density_min         -1.945
_refine_diff_density_rms         0.211

_shelx_res_file                  
;

    shelxl.res created by SHELXL-2014/7

TITL  _m101221d
CELL  0.71070 21.6806 21.6806 9.2216 90.000 90.000 90.000
ZERR  4 0.0041 0.0041 0.0019 0.000 0.000 0.000
LATT 2
SYMM .25-Y, .75+X, .25+Z
SYMM .50-X,    -Y, .50+Z
SYMM .25+Y, .25-X, .75+Z
SYMM    -X,    +Y,    +Z
SYMM .75+Y, .75+X, .25+Z
SYMM .50+X,    -Y, .50+Z
SYMM .75-Y, .25-X, .75+Z
SFAC C  H  N  O  Ag Co I
UNIT 32 112 24 4 8 4 16
OMIT   0.00  50.70
L.S. 8
ACTA
BOND $H
FMAP 2
PLAN 0
HTAB N1 I1_$2
HTAB N1 I1_$1
HTAB N1 I1_$2
HTAB N1 I1_$1
HTAB N1 I1_$2
EQIV $2 y+1/4, -x+5/4, z-1/4
HTAB N1 I1_$1
EQIV $1 -x+1, -y+1, -z+1
dfix 1.48 0.02 n1 c1
dfix 1.51 0.02 c1 c2
dfix 1.48 0.02 n2 c2
eadp c1 c2 n1 n2
SHEL 99999.000000 0.000000
WPDB -2
CONF
HTAB
SIZE 0.120 0.200 0.100
dfix 0.9 0.02 c2a c2b
HTAB N1 I1_$1
HTAB N1 I1_$2
TEMP 20.0
WGHT    0.191000   85.098297
EXTI    0.000116
FVAR       0.31551   0.00000
AG1   5    0.423476    0.500000    0.500000    10.25000    0.07541    0.07713 =
         0.10553    0.00562    0.00000    0.00000
I1    7    0.338478    0.411522    0.625000    10.25000    0.05240    0.05240 =
         0.10717    0.01108    0.01108   -0.00234
I2    7    0.500000    0.442068    0.290275    10.25000    0.06289    0.08851 =
         0.08515   -0.01209    0.00000    0.00000
CO1   6    0.500000    0.750000    0.375000    10.12500    0.10746    0.10746 =
         0.12097    0.00000    0.00000    0.00000
N1    3    0.594291    0.750000    0.404517    10.50000    0.07905    0.43944 =
         0.17478    0.00000   -0.01020    0.00000
AFIX  23
H1A   2    0.610690    0.716732    0.363156    10.50000   -1.20000
H1B   2    0.610690    0.783268    0.363156    10.50000   -1.20000
AFIX   0
N2    3    0.500000    0.750000    0.591498    10.25000    0.07905    0.43944 =
         0.17478    0.00000   -0.01020    0.00000
C1    1    0.608048    0.750000    0.561964    10.50000    0.07905    0.43944 =
         0.17478    0.00000   -0.01020    0.00000
C2    1    0.556942    0.722609    0.653212    10.50000    0.07905    0.43944 =
         0.17478    0.00000   -0.01020    0.00000
O1    4    0.333089    0.416911    0.125000    10.12500    0.13003
HKLF 4

REM   _m101221d
REM R1 =  0.1430 for     924 Fo > 4sig(Fo)  and  0.1585 for all    1056 data
REM     35 parameters refined using      3 restraints

END

WGHT      0.1907     85.2418

REM Instructions for potential hydrogen bonds
HTAB N1 I1_$1
HTAB N1 I1_$2

REM Highest difference peak  1.048,  deepest hole -1.945,  1-sigma level  0.211
Q1    1   0.3422  0.4011  0.5703  11.00000  0.05    1.05
Q2    1   0.3273  0.4227  0.6250  10.50000  0.05    0.99
Q3    1   0.3621  0.5000  0.0000  10.50000  0.05    0.90
Q4    1   0.3500  0.4680  0.0474  11.00000  0.05    0.78
Q5    1   0.3090  0.5000  0.0000  10.50000  0.05    0.77
Q6    1   0.5000  0.4520  0.3493  10.50000  0.05    0.75
Q7    1   0.5162  0.4453  0.2310  11.00000  0.05    0.65
Q8    1   0.3192  0.4308  0.1250  10.50000  0.05    0.62
Q9    1   0.5000  0.7500  0.8750  10.12500  0.05    0.60
Q10   1   0.5604  0.7500  0.6633  10.50000  0.05    0.60
Q11   1   0.5000  0.4689  0.4741  10.50000  0.05    0.48
Q12   1   0.5903  0.8253  0.2452  11.00000  0.05    0.43
Q13   1   0.6388  0.7500  0.6172  10.50000  0.05    0.42
Q14   1   0.5958  0.6395  0.6249  11.00000  0.05    0.42
Q15   1   0.5418  0.3873  0.3960  11.00000  0.05    0.42
Q16   1   0.6559  0.7500  0.6042  10.50000  0.05    0.40
Q17   1   0.5000  0.3599  0.3203  10.50000  0.05    0.37
Q18   1   0.3652  0.3508  0.5366  11.00000  0.05    0.37
Q19   1   0.6638  0.8133  0.3814  11.00000  0.05    0.35
Q20   1   0.6774  0.7500  0.3524  10.50000  0.05    0.35
;
_shelx_res_checksum              48581
