# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_LaAg
_database_code_depnum_ccdc_archive 'CCDC 2339311'
loop_
_audit_author_name
_audit_author_address
'Olaf Stefanczyk'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_LaAg                
;
PROBLEM: Check Calcd Resid. Dens.  2.96Ang From C1              3.70 eA-3
RESPONSE: Due to the presence of two heavier elements, La and Ag, in the densely packed crystal structure, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. All attempts to solve this issue by introducing several disorder models do not improve refinement parameters. Therefore, residual density appears due to the presence of heavier elements and defects in the crystal.
;
_vrf_PLAT976_LaAg                
;
PROBLEM: Check Calcd Resid. Dens.  0.60Ang From O1      .      -2.37 eA-3
RESPONSE: Due to the presence of two heavier elements, La and Ag, in the densely packed crystal structure, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. All attempts to solve this issue by introducing several disorder models do not improve refinement parameters. Therefore, residual density appears due to the presence of heavier elements and defects in the crystal.
;
# Added during the CSD deposition process: Monday 11 March 2024 10:13 AM
# end Validation Reply Form


_audit_creation_date             2024-01-24T14:19:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
catena-[hexakis(μ-cyanido)-triaqua-lanthanum(III)-trisilver(I)]
_chemical_formula_moiety         'C6 H6 Ag3 La N6 O3'
_chemical_formula_sum            'C6 H6 Ag3 La N6 O3'
_chemical_formula_weight         672.69
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m c m'
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_Int_Tables_number      193
loop_
_symmetry_equiv_pos_as_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'
'-x+y, y, z+1/2'
'y, x, z'
'x, x-y, z+1/2'
'x-y, -y, z'
'-y, -x, z+1/2'
'-x, -x+y, z'
'-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'
'x-y, -y, -z-1/2'
'-y, -x, -z'
'-x, -x+y, -z-1/2'
'-x+y, y, -z'
'y, x, -z-1/2'
'x, x-y, -z'

_cell_length_a                   6.6482(6)
_cell_length_b                   6.6482(6)
_cell_length_c                   19.0910(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     730.75(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    89.95
_cell_measurement_reflns_used    4781
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.34
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.064
_exptl_crystal_density_diffrn    3.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_special_details           
;
A crystal was mounted with Paratone oil on a 100 um Cryoloop, and cooled at 90 K.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_T_max  0.669

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      89.95
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_number            6232
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.539
_diffrn_reflns_theta_max         27.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             335
_reflns_number_gt                335
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+13.8551P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_number_reflns         335
_refine_ls_number_parameters     25
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.419
_refine_ls_restrained_S_all      1.413
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.372
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.162

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: H1b(0.25) H1a(0.25)
4.a Rotating group:
 O1(H1b,H1a)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
La La -0.2871 2.4523 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
La1 La 0 0 0.75 0.0029(3) Uani 1 12 d S T P . .
Ag1 Ag 0.5 0.5 0.5 0.0111(3) Uani 1 4 d S T P . .
O1 O -0.3804(13) -0.3804(13) 0.75 0.0103(16) Uani 1 4 d S TU P . .
H1B H -0.418188 -0.529208 0.775562 0.015 Uiso 0.25 1 d R U P . .
H1A H -0.528174 -0.419462 0.724448 0.015 Uiso 0.25 1 d R U P . .
N1 N 0.2718(10) 0.2718(10) 0.6482(3) 0.0081(14) Uani 1 2 d S T P . .
C1 C 0.3507(13) 0.3507(13) 0.5952(4) 0.0071(15) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
La1 O1 2.529(9) 3 ?
La1 O1 2.529(9) 14_557 ?
La1 O1 2.529(9) . ?
La1 N1 2.653(7) 18_557 ?
La1 N1 2.653(7) 16_557 ?
La1 N1 2.653(7) 5 ?
La1 N1 2.653(7) . ?
La1 N1 2.653(7) 3 ?
La1 N1 2.653(7) 14_557 ?
Ag1 Ag1 3.3241(3) 3_655 ?
Ag1 Ag1 3.3241(3) 5_565 ?
Ag1 Ag1 3.3241(3) 5_665 ?
Ag1 Ag1 3.3241(3) 3_665 ?
Ag1 C1 2.071(8) 13_666 ?
Ag1 C1 2.071(8) . ?
O1 H1B 1.0157 . ?
O1 H1A 1.0078 . ?
N1 C1 1.141(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
O1 La1 O1 120.000(3) 3 14_557 ?
O1 La1 O1 120.000(2) 3 . ?
O1 La1 O1 120.000(2) 14_557 . ?
O1 La1 N1 70.09(6) . 3 ?
O1 La1 N1 70.09(6) . 5 ?
O1 La1 N1 70.09(6) 3 14_557 ?
O1 La1 N1 70.09(6) 14_557 18_557 ?
O1 La1 N1 132.93(14) 3 3 ?
O1 La1 N1 70.09(6) 3 5 ?
O1 La1 N1 132.93(14) 14_557 5 ?
O1 La1 N1 132.93(14) . . ?
O1 La1 N1 70.09(6) . 18_557 ?
O1 La1 N1 70.09(6) 3 16_557 ?
O1 La1 N1 132.93(14) 3 18_557 ?
O1 La1 N1 70.09(6) 14_557 16_557 ?
O1 La1 N1 70.09(6) 3 . ?
O1 La1 N1 70.09(6) . 14_557 ?
O1 La1 N1 132.93(14) 14_557 14_557 ?
O1 La1 N1 70.09(6) 14_557 3 ?
O1 La1 N1 70.09(6) 14_557 . ?
O1 La1 N1 132.93(15) . 16_557 ?
N1 La1 N1 140.18(11) 16_557 5 ?
N1 La1 N1 72.3(2) 16_557 18_557 ?
N1 La1 N1 94.1(3) . 16_557 ?
N1 La1 N1 140.18(11) 16_557 3 ?
N1 La1 N1 140.18(12) 5 18_557 ?
N1 La1 N1 72.3(2) 5 3 ?
N1 La1 N1 140.18(11) . 14_557 ?
N1 La1 N1 72.3(2) 18_557 14_557 ?
N1 La1 N1 94.1(3) 5 14_557 ?
N1 La1 N1 72.3(2) 16_557 14_557 ?
N1 La1 N1 72.3(2) . 5 ?
N1 La1 N1 140.18(12) 3 14_557 ?
N1 La1 N1 94.1(3) 3 18_557 ?
N1 La1 N1 140.18(11) . 18_557 ?
N1 La1 N1 72.3(2) . 3 ?
Ag1 Ag1 Ag1 180 3_655 3_665 ?
Ag1 Ag1 Ag1 60 3_655 5_665 ?
Ag1 Ag1 Ag1 120 3_655 5_565 ?
Ag1 Ag1 Ag1 180 5_565 5_665 ?
Ag1 Ag1 Ag1 120 3_665 5_665 ?
Ag1 Ag1 Ag1 60 3_665 5_565 ?
C1 Ag1 Ag1 103.86(10) 13_666 3_655 ?
C1 Ag1 Ag1 76.14(10) . 3_655 ?
C1 Ag1 Ag1 103.86(10) . 3_665 ?
C1 Ag1 Ag1 76.14(10) 13_666 5_665 ?
C1 Ag1 Ag1 103.86(10) . 5_665 ?
C1 Ag1 Ag1 76.14(10) 13_666 3_665 ?
C1 Ag1 Ag1 76.14(10) . 5_565 ?
C1 Ag1 Ag1 103.86(10) 13_666 5_565 ?
C1 Ag1 C1 180.0(9) . 13_666 ?
La1 O1 H1B 127.6 . . ?
La1 O1 H1A 128.1 . . ?
H1B O1 H1A 104.3 . . ?
C1 N1 La1 164.5(6) . . ?
N1 C1 Ag1 178.7(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_preparation       'Terahertz absorption'
####################################################################### 
# 
# 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_DyAg
_database_code_depnum_ccdc_archive 'CCDC 2339312'
loop_
_audit_author_name
_audit_author_address
'Olaf Stefanczyk'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_DyAg                
;
PROBLEM: Check Calcd Resid. Dens.  2.90Ang From C1              3.22 eA-3
RESPONSE: Due to the presence of two heavier elements, Dy and Ag, in the densely packed crystal structure, we observed strong diffuse scattering of X-rays with smaller density unassignable q peaks. All attempts to solve this issue by introducing several disorder models do not improve refinement parameters. Therefore, residual density appears due to the presence of heavier elements and defects in the crystal.
;
# Added during the CSD deposition process: Monday 11 March 2024 10:13 AM
# end Validation Reply Form


_audit_creation_date             2024-01-24T14:20:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
catena-[hexakis(μ-cyanido)-triaqua-dysprosium(III)-trisilver(I)]
_chemical_formula_moiety         'C6 H6 Ag3 Dy N6 O3'
_chemical_formula_sum            'C6 H6 Ag3 Dy N6 O3'
_chemical_formula_weight         696.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m c m'
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_Int_Tables_number      193
loop_
_symmetry_equiv_pos_as_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'
'-x+y, y, z+1/2'
'y, x, z'
'x, x-y, z+1/2'
'x-y, -y, z'
'-y, -x, z+1/2'
'-x, -x+y, z'
'-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'
'x-y, -y, -z-1/2'
'-y, -x, -z'
'-x, -x+y, -z-1/2'
'-x+y, y, -z'
'y, x, -z-1/2'
'x, x-y, -z'

_cell_length_a                   6.5525(17)
_cell_length_b                   6.5525(17)
_cell_length_c                   18.510(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     688.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    89.95
_cell_measurement_reflns_used    4128
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      27.52
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.055
_exptl_crystal_density_diffrn    3.36
_exptl_crystal_F_000             630

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_T_max  0.621

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      89.95
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_number            5036
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.591
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_reflns_Friedel_coverage         0
_reflns_number_total             309
_reflns_number_gt                287
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+7.4837P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_number_reflns         309
_refine_ls_number_parameters     25
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.03
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0435
_refine_ls_wR_factor_gt          0.0427
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_restrained_S_all      1.292
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.303
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.145

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: H1a(0.25) H1b(0.25)
4.a Rotating group:
 O1(H1a,H1b)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Dy Dy -0.1892 4.4098 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Dy1 Dy 0 0 0.75 0.0034(2) Uani 1 12 d S T P . .
Ag1 Ag 0.5 0.5 0.5 0.0096(2) Uani 1 4 d S T P . .
O1 O -0.3684(10) -0.3684(10) 0.75 0.0105(13) Uani 1 4 d S TU P . .
H1A H -0.520217 -0.435823 0.790041 0.016 Uiso 0.25 1 d R U P . .
H1B H -0.434572 -0.520607 0.709789 0.016 Uiso 0.25 1 d R U P . .
N1 N 0.2607(8) 0.2607(8) 0.6510(3) 0.0073(11) Uani 1 2 d S T P . .
C1 C 0.3466(10) 0.3466(10) 0.5971(3) 0.0071(12) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Dy1 O1 2.414(7) . ?
Dy1 O1 2.414(7) 3 ?
Dy1 O1 2.414(7) 14_557 ?
Dy1 N1 2.505(5) 18_557 ?
Dy1 N1 2.505(5) 16_557 ?
Dy1 N1 2.505(5) 5 ?
Dy1 N1 2.505(5) . ?
Dy1 N1 2.505(5) 3 ?
Dy1 N1 2.505(5) 14_557 ?
Ag1 Ag1 3.2762(8) 3_655 ?
Ag1 Ag1 3.2762(8) 5_565 ?
Ag1 Ag1 3.2762(8) 5_665 ?
Ag1 Ag1 3.2762(8) 3_665 ?
Ag1 C1 2.059(6) . ?
Ag1 C1 2.059(6) 13_666 ?
O1 H1A 1.1379 . ?
O1 H1B 1.1421 . ?
N1 C1 1.146(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 120.000(2) . 3 ?
O1 Dy1 O1 120.000(2) . 14_557 ?
O1 Dy1 O1 120.000(6) 3 14_557 ?
O1 Dy1 N1 70.06(5) 14_557 3 ?
O1 Dy1 N1 133.00(12) 14_557 5 ?
O1 Dy1 N1 70.06(5) . 14_557 ?
O1 Dy1 N1 133.00(12) 3 18_557 ?
O1 Dy1 N1 70.06(5) . 3 ?
O1 Dy1 N1 70.06(5) . 5 ?
O1 Dy1 N1 70.06(5) 3 5 ?
O1 Dy1 N1 70.06(5) 14_557 . ?
O1 Dy1 N1 70.06(5) 14_557 18_557 ?
O1 Dy1 N1 133.00(13) . 16_557 ?
O1 Dy1 N1 70.06(5) . 18_557 ?
O1 Dy1 N1 70.06(5) 3 16_557 ?
O1 Dy1 N1 133.00(12) . . ?
O1 Dy1 N1 133.00(12) 14_557 14_557 ?
O1 Dy1 N1 70.06(5) 3 14_557 ?
O1 Dy1 N1 133.00(12) 3 3 ?
O1 Dy1 N1 70.06(5) 3 . ?
O1 Dy1 N1 70.06(5) 14_557 16_557 ?
N1 Dy1 N1 140.13(10) 16_557 5 ?
N1 Dy1 N1 72.40(19) 16_557 18_557 ?
N1 Dy1 N1 94.0(3) . 16_557 ?
N1 Dy1 N1 140.13(10) 16_557 3 ?
N1 Dy1 N1 140.13(10) 5 18_557 ?
N1 Dy1 N1 72.40(19) 5 3 ?
N1 Dy1 N1 140.13(10) . 14_557 ?
N1 Dy1 N1 72.40(19) 18_557 14_557 ?
N1 Dy1 N1 94.0(2) 5 14_557 ?
N1 Dy1 N1 72.40(19) 16_557 14_557 ?
N1 Dy1 N1 72.40(19) . 5 ?
N1 Dy1 N1 140.13(10) 3 14_557 ?
N1 Dy1 N1 94.0(2) 3 18_557 ?
N1 Dy1 N1 140.13(10) . 18_557 ?
N1 Dy1 N1 72.40(19) . 3 ?
Ag1 Ag1 Ag1 180 3_655 3_665 ?
Ag1 Ag1 Ag1 60 3_655 5_665 ?
Ag1 Ag1 Ag1 120 3_655 5_565 ?
Ag1 Ag1 Ag1 180 5_565 5_665 ?
Ag1 Ag1 Ag1 120 3_665 5_665 ?
Ag1 Ag1 Ag1 60 3_665 5_565 ?
C1 Ag1 Ag1 75.87(8) . 3_655 ?
C1 Ag1 Ag1 104.13(8) 13_666 3_655 ?
C1 Ag1 Ag1 75.87(8) 13_666 3_665 ?
C1 Ag1 Ag1 104.13(8) . 5_665 ?
C1 Ag1 Ag1 75.87(8) 13_666 5_665 ?
C1 Ag1 Ag1 104.13(8) . 3_665 ?
C1 Ag1 Ag1 104.13(8) 13_666 5_565 ?
C1 Ag1 Ag1 75.87(8) . 5_565 ?
C1 Ag1 C1 180 13_666 . ?
Dy1 O1 H1A 129.1 . . ?
Dy1 O1 H1B 128.8 . . ?
H1A O1 H1B 102.1 . . ?
C1 N1 Dy1 166.4(5) . . ?
N1 C1 Ag1 179.8(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
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# END of CIF
_exptl_crystal_preparation       'Terahertz absorption'
