# Supplementary Information (SI) for Chemical Science.
# 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_mo_d8v1592_0m-test
_database_code_depnum_ccdc_archive 'CCDC 2365916'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2023-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 Ag2 N4 O9, 4(H2 O)'
_chemical_formula_sum            'C16 H26 Ag2 N4 O13'
_chemical_formula_weight         698.15
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   11.321(3)
_cell_length_b                   11.321
_cell_length_c                   9.154(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1173.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.610
_cell_measurement_theta_min      2.542
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1316 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.7408.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.058
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.001
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3315
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.001
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.545
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                857
_reflns_number_total             876
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         876
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+1.2702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-H2
 1.07 with sigma of 0.01
 Ag2-H2
 0.89 with sigma of 0.01
3. Others
 Fixed Sof: Ag2(0.125) O2(0.125) H2(0.25)
 Fixed Uiso: H2(0.09)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.5000 0.5000 0.0000 0.02045(15) Uani 1 8 d S T P A .
N1 N 0.4389(2) 0.3325(2) 0.0000 0.0273(5) Uani 1 2 d S T P . .
C1 C 0.4160(2) 0.2695(2) 0.1237(3) 0.0352(5) Uani 1 1 d . . . . .
O3 O 0.3586(3) 0.1679(3) 0.5000 0.0592(8) Uani 1 2 d S T P . .
O1 O 0.4277(2) 0.3073(2) 0.2469(2) 0.0586(6) Uani 1 1 d . . . . .
C2 C 0.3752(3) 0.1476(2) 0.0831(3) 0.0446(6) Uani 1 1 d . . . . .
H2A H 0.2966 0.1324 0.1209 0.053 Uiso 1 1 calc R . . . .
H2B H 0.4289 0.0882 0.1209 0.053 Uiso 1 1 calc R . . . .
H3 H 0.383(3) 0.219(3) 0.411(5) 0.053 Uiso 1 1 d R . . . .
Ag2 Ag 0.5000 0.5000 0.32471(9) 0.0480(2) Uani 0.5 4 d DS T P . .
O2 O 0.5000 0.5000 0.4304(8) 0.081(4) Uani 0.5 4 d DS T P A 1
H2 H 0.454(19) 0.441(14) 0.3585(17) 0.090 Uiso 0.25 1 d D . . B 1


_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 N1 2.018(2) . ?
Ag1 N1 2.018(2) 2_655 ?
Ag1 N1 2.018(2) 9_665 ?
Ag1 N1 2.018(2) 10_565 ?
Ag1 Ag2 2.9724(13) 9_665 ?
Ag1 Ag2 2.9725(13) . ?
N1 C1 1.363(3) 11 ?
N1 C1 1.363(3) . ?
C1 O1 1.214(3) . ?
C1 C2 1.502(3) . ?
O3 H3 1.04(4) . ?
O1 Ag2 2.436(2) . ?
C2 C2 1.521(6) 11 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
Ag2 O1 2.436(2) 3_665 ?
Ag2 O1 2.436(2) 2_655 ?
Ag2 O1 2.436(2) 4_565 ?
Ag2 Ag2 3.2094(19) 9_666 ?
Ag2 O2 0.968(7) . ?
Ag2 O2 2.242(7) 9_666 ?
Ag2 H2 0.899(10) . ?
O2 Ag2 2.242(7) 9_666 ?
O2 O2 1.274(15) 9_666 ?
O2 H2 1.070(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 180.0 . 9_665 ?
N1 Ag1 N1 90.000(11) 9_665 2_655 ?
N1 Ag1 N1 90.000(11) . 2_655 ?
N1 Ag1 N1 90.000(11) . 10_565 ?
N1 Ag1 N1 90.000(11) 9_665 10_565 ?
N1 Ag1 N1 180.0 10_565 2_655 ?
N1 Ag1 Ag2 90.0 2_655 . ?
N1 Ag1 Ag2 90.0 9_665 . ?
N1 Ag1 Ag2 90.0 . . ?
N1 Ag1 Ag2 90.0 10_565 9_665 ?
N1 Ag1 Ag2 90.0 10_565 . ?
N1 Ag1 Ag2 90.0 2_655 9_665 ?
N1 Ag1 Ag2 90.0 . 9_665 ?
N1 Ag1 Ag2 90.0 9_665 9_665 ?
Ag2 Ag1 Ag2 180.0 9_665 . ?
C1 N1 Ag1 123.85(14) 11 . ?
C1 N1 Ag1 123.85(14) . . ?
C1 N1 C1 112.3(3) 11 . ?
N1 C1 C2 109.5(2) . . ?
O1 C1 N1 124.5(2) . . ?
O1 C1 C2 126.0(3) . . ?
C1 O1 Ag2 128.62(18) . . ?
C1 C2 C2 104.31(16) . 11 ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C2 C2 H2A 110.9 11 . ?
C2 C2 H2B 110.9 11 . ?
H2A C2 H2B 108.9 . . ?
Ag1 Ag2 Ag2 180.0 . 9_666 ?
Ag1 Ag2 H2 110.1(9) . . ?
O1 Ag2 Ag1 73.00(5) 2_655 . ?
O1 Ag2 Ag1 73.00(5) . . ?
O1 Ag2 Ag1 73.00(5) 4_565 . ?
O1 Ag2 Ag1 73.00(5) 3_665 . ?
O1 Ag2 O1 146.00(11) 3_665 . ?
O1 Ag2 O1 85.10(3) 2_655 . ?
O1 Ag2 O1 85.10(3) 3_665 2_655 ?
O1 Ag2 O1 85.10(3) 4_565 . ?
O1 Ag2 O1 85.10(3) 3_665 4_565 ?
O1 Ag2 O1 146.00(11) 4_565 2_655 ?
O1 Ag2 Ag2 107.00(5) . 9_666 ?
O1 Ag2 Ag2 107.00(5) 2_655 9_666 ?
O1 Ag2 Ag2 107.00(5) 4_565 9_666 ?
O1 Ag2 Ag2 107.00(5) 3_665 9_666 ?
O1 Ag2 H2 111(10) 2_655 . ?
O1 Ag2 H2 41(7) . . ?
O1 Ag2 H2 164(10) 3_665 . ?
O1 Ag2 H2 81(10) 4_565 . ?
Ag2 Ag2 H2 69.9(9) 9_666 . ?
O2 Ag2 Ag1 180.0 9_666 . ?
O2 Ag2 Ag1 180.0 . . ?
O2 Ag2 O1 107.00(5) 9_666 4_565 ?
O2 Ag2 O1 107.00(5) 9_666 3_665 ?
O2 Ag2 O1 107.00(5) . . ?
O2 Ag2 O1 107.00(5) . 4_565 ?
O2 Ag2 O1 107.00(5) 9_666 . ?
O2 Ag2 O1 107.00(5) 9_666 2_655 ?
O2 Ag2 O1 107.00(5) . 2_655 ?
O2 Ag2 O1 107.00(5) . 3_665 ?
O2 Ag2 Ag2 0.000(1) 9_666 9_666 ?
O2 Ag2 Ag2 0.000(2) . 9_666 ?
O2 Ag2 O2 0.000(1) . 9_666 ?
O2 Ag2 H2 69.9(9) 9_666 . ?
O2 Ag2 H2 69.9(9) . . ?
Ag2 O2 Ag2 180.0 . 9_666 ?
Ag2 O2 O2 180.0 . 9_666 ?
Ag2 O2 H2 52.0(8) . . ?
Ag2 O2 H2 128.0(8) 9_666 . ?
O2 O2 Ag2 0.000(1) 9_666 9_666 ?
O2 O2 H2 128.0(8) 9_666 . ?

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
Ag1 N1 C1 O1 1.4(4) . . . . ?
Ag1 N1 C1 C2 -178.39(18) . . . . ?
N1 C1 O1 Ag2 -2.3(4) . . . . ?
N1 C1 C2 C2 -0.8(2) . . . 11 ?
C1 N1 C1 O1 -178.76(17) 11 . . . ?
C1 N1 C1 C2 1.5(4) 11 . . . ?
O1 C1 C2 C2 179.4(2) . . . 11 ?
C2 C1 O1 Ag2 177.44(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v1602_0m-test
_database_code_depnum_ccdc_archive 'CCDC 2365919'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H16 Ag Cs N4 O8, 4(H2 O)'
_chemical_formula_sum            'C16 H24 Ag Cs N4 O12'
_chemical_formula_weight         705.17
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   11.3504(5)
_cell_length_b                   11.3504(5)
_cell_length_c                   8.7443(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1126.54(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6092
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      28.277
_cell_measurement_theta_min      2.538
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.390
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.7555.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.141
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6759
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.538
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                697
_reflns_number_total             748
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.404
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+6.5471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0518
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All Ag(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.5000 0.5000 0.5000 0.01210(12) Uani 1 8 d S T P . .
O1 O 0.57321(18) 0.30958(16) 0.7405(2) 0.0191(4) Uani 1 1 d . . . . .
O2 O 0.6434(3) 0.1531(3) 0.5000 0.0208(6) Uani 1 2 d S T P . .
C2 C 0.6286(2) 0.14976(19) 0.9130(3) 0.0129(4) Uani 1 1 d . . . . .
H2A H 0.7089 0.1357 0.8726 0.015 Uiso 1 1 calc R . . . .
H2B H 0.5750 0.0883 0.8726 0.015 Uiso 1 1 calc R . . . .
C1 C 0.58542(19) 0.27178(18) 0.8700(3) 0.0100(4) Uani 1 1 d . . . . .
N1 N 0.5624(2) 0.3343(2) 1.0000 0.0076(5) Uani 1 2 d S T P . .
Ag1 Ag 0.5000 0.5000 1.0000 0.00426(12) Uani 1 8 d S T P . .
H2 H 0.624(2) 0.190(2) 0.432(3) 0.005 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O1 3.1283(18) 10_566 ?
Cs1 O1 3.1283(18) 2_655 ?
Cs1 O1 3.1283(18) . ?
Cs1 O1 3.1283(18) 3_665 ?
Cs1 O1 3.1283(18) 12_656 ?
Cs1 O1 3.1283(18) 11_556 ?
Cs1 O1 3.1283(18) 9_666 ?
Cs1 O1 3.1283(18) 4_565 ?
O1 C1 1.219(3) . ?
O2 H2 0.76(3) . ?
C2 C2 1.522(5) 11_557 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.516(3) . ?
C1 N1 1.365(3) . ?
N1 C1 1.365(3) 11_557 ?
N1 Ag1 2.009(3) . ?
Ag1 N1 2.009(3) 2_655 ?
Ag1 N1 2.009(3) 10_567 ?
Ag1 N1 2.009(3) 9_667 ?

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 Cs1 O1 180.0 10_566 2_655 ?
O1 Cs1 O1 84.50(7) 3_665 9_666 ?
O1 Cs1 O1 116.88(4) 10_566 . ?
O1 Cs1 O1 63.12(4) 11_556 12_656 ?
O1 Cs1 O1 63.12(4) 4_565 . ?
O1 Cs1 O1 180.0 9_666 . ?
O1 Cs1 O1 116.88(4) 10_566 3_665 ?
O1 Cs1 O1 95.50(7) 11_556 9_666 ?
O1 Cs1 O1 63.12(4) 2_655 3_665 ?
O1 Cs1 O1 95.50(7) 3_665 . ?
O1 Cs1 O1 116.88(4) 2_655 11_556 ?
O1 Cs1 O1 116.88(4) 11_556 4_565 ?
O1 Cs1 O1 84.50(7) 11_556 . ?
O1 Cs1 O1 84.50(7) 2_655 12_656 ?
O1 Cs1 O1 63.12(4) 10_566 11_556 ?
O1 Cs1 O1 116.88(4) 2_655 9_666 ?
O1 Cs1 O1 63.12(4) 12_656 9_666 ?
O1 Cs1 O1 116.88(4) 3_665 12_656 ?
O1 Cs1 O1 116.88(4) 4_565 9_666 ?
O1 Cs1 O1 63.12(4) 2_655 . ?
O1 Cs1 O1 63.12(4) 3_665 4_565 ?
O1 Cs1 O1 180.0 11_556 3_665 ?
O1 Cs1 O1 95.50(7) 10_566 12_656 ?
O1 Cs1 O1 116.88(4) 12_656 . ?
O1 Cs1 O1 180.0 12_656 4_565 ?
O1 Cs1 O1 84.50(7) 10_566 4_565 ?
O1 Cs1 O1 63.12(4) 10_566 9_666 ?
O1 Cs1 O1 95.50(7) 2_655 4_565 ?
O1 Cs1 Ag1 47.75(3) 10_566 1_554 ?
O1 Cs1 Ag1 132.25(3) 4_565 1_554 ?
O1 Cs1 Ag1 132.25(3) 10_566 . ?
O1 Cs1 Ag1 47.75(3) 3_665 . ?
O1 Cs1 Ag1 47.75(3) 4_565 . ?
O1 Cs1 Ag1 47.75(3) . . ?
O1 Cs1 Ag1 132.25(3) 12_656 . ?
O1 Cs1 Ag1 47.75(3) 12_656 1_554 ?
O1 Cs1 Ag1 132.25(3) . 1_554 ?
O1 Cs1 Ag1 47.75(3) 11_556 1_554 ?
O1 Cs1 Ag1 132.25(3) 3_665 1_554 ?
O1 Cs1 Ag1 47.75(3) 9_666 1_554 ?
O1 Cs1 Ag1 132.25(3) 2_655 1_554 ?
O1 Cs1 Ag1 132.25(3) 11_556 . ?
O1 Cs1 Ag1 47.75(3) 2_655 . ?
O1 Cs1 Ag1 132.25(3) 9_666 . ?
Ag1 Cs1 Ag1 180.0 1_554 . ?
C1 O1 Cs1 153.91(15) . . ?
C2 C2 H2A 110.9 11_557 . ?
C2 C2 H2B 110.9 11_557 . ?
H2A C2 H2B 108.9 . . ?
C1 C2 C2 104.34(13) . 11_557 ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
O1 C1 C2 126.0(2) . . ?
O1 C1 N1 124.7(2) . . ?
N1 C1 C2 109.3(2) . . ?
C1 N1 C1 112.7(3) 11_557 . ?
C1 N1 Ag1 123.65(13) . . ?
C1 N1 Ag1 123.65(13) 11_557 . ?
Cs1 Ag1 Cs1 180.0 . 1_556 ?
N1 Ag1 Cs1 90.0 9_667 . ?
N1 Ag1 Cs1 90.0 9_667 1_556 ?
N1 Ag1 Cs1 90.0 . 1_556 ?
N1 Ag1 Cs1 90.0 2_655 1_556 ?
N1 Ag1 Cs1 90.0 . . ?
N1 Ag1 Cs1 90.0 2_655 . ?
N1 Ag1 Cs1 90.0 10_567 . ?
N1 Ag1 Cs1 90.0 10_567 1_556 ?
N1 Ag1 N1 90.0 10_567 9_667 ?
N1 Ag1 N1 180.0 10_567 2_655 ?
N1 Ag1 N1 90.0 . 2_655 ?
N1 Ag1 N1 90.0 . 10_567 ?
N1 Ag1 N1 90.000(1) 2_655 9_667 ?
N1 Ag1 N1 180.00(15) . 9_667 ?

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
Cs1 O1 C1 C2 176.6(2) . . . . ?
Cs1 O1 C1 N1 -3.7(5) . . . . ?
O1 C1 N1 C1 -178.95(16) . . . 11_557 ?
O1 C1 N1 Ag1 1.5(4) . . . . ?
C2 C2 C1 O1 179.3(2) 11_557 . . . ?
C2 C2 C1 N1 -0.44(19) 11_557 . . . ?
C2 C1 N1 C1 0.8(3) . . . 11_557 ?
C2 C1 N1 Ag1 -178.76(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v1314_0m-centric
_database_code_depnum_ccdc_archive 'CCDC 2365918'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H20.94 N4 Na2 O10.47 Pd, 1.53(H2 O)'
_chemical_formula_sum            'C16 H24 N4 Na2 O12 Pd'
_chemical_formula_weight         616.77
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2595(5)
_cell_length_b                   9.1546(6)
_cell_length_c                   9.1795(6)
_cell_angle_alpha                64.956(2)
_cell_angle_beta                 67.171(2)
_cell_angle_gamma                87.677(2)
_cell_volume                     573.18(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      32.044
_cell_measurement_theta_min      2.483
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0797 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.9282. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.171
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23185
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.483
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3049
_reflns_number_total             3084
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0180
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+0.2957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0448
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H,H) groups, All O(H,H,H,H,H,H) groups
2. Others
 Sof(O6A)=Sof(H6Ab)=Sof(H6Aa)=1-FVAR(1)
 Sof(O6)=Sof(H6c)=Sof(H6d)=FVAR(1)
 Sof(O5A)=Sof(H5Ab)=Sof(H5Aa)=1-FVAR(2)
 Sof(O5)=Sof(H5a)=Sof(H5b)=FVAR(2)
3.a Rotating group:
 O6A(H6Ab,H6Aa), O5A(H5Ab,H5Aa)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C7(H7a,H7b), C2(H2a,H2b), C6(H6a,H6b)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.5000 0.5000 0.5000 0.00596(4) Uani 1 2 d S T P A .
Na1 Na 0.33536(7) 0.20615(6) 0.85678(7) 0.01609(11) Uani 1 1 d . . . . .
O1 O 0.15775(13) 0.22073(11) 0.69333(13) 0.01546(19) Uani 1 1 d . . . . .
O3 O 0.23387(14) 0.44776(12) 0.88621(13) 0.0176(2) Uani 1 1 d . . . . .
O2 O 0.38849(14) 0.67170(12) 0.16597(13) 0.0176(2) Uani 1 1 d . . . . .
O4 O 0.44595(14) 0.88440(12) 0.34782(13) 0.0181(2) Uani 1 1 d . . . . .
N1 N 0.30680(14) 0.45217(13) 0.43756(14) 0.00965(19) Uani 1 1 d . . . . .
N2 N 0.35786(14) 0.64373(13) 0.60008(14) 0.00977(19) Uani 1 1 d . . . . .
O5 O 0.19600(19) -0.04625(17) 1.0749(2) 0.0317(6) Uani 0.934(6) 1 d . . . A 1
C1 C 0.17819(16) 0.31837(15) 0.54322(17) 0.0112(2) Uani 1 1 d . . . . .
C8 C 0.36126(17) 0.80634(15) 0.50844(17) 0.0121(2) Uani 1 1 d . . . . .
C5 C 0.25613(17) 0.58984(16) 0.77680(17) 0.0125(2) Uani 1 1 d . . . . .
O6 O 0.4112(6) 0.2210(3) 0.2165(3) 0.0289(9) Uani 0.764(17) 1 d . . . B 1
C3 C 0.13894(18) 0.46371(17) 0.27499(18) 0.0151(2) Uani 1 1 d . . . . .
H3A H 0.1811 0.4367 0.1739 0.018 Uiso 1 1 calc R . . . .
H3B H 0.0478 0.5365 0.2651 0.018 Uiso 1 1 calc R . . . .
C7 C 0.24813(18) 0.87614(16) 0.63139(19) 0.0158(2) Uani 1 1 d . . . . .
H7A H 0.1501 0.9231 0.5990 0.019 Uiso 1 1 calc R . . . .
H7B H 0.3205 0.9617 0.6285 0.019 Uiso 1 1 calc R . . . .
C2 C 0.06532(18) 0.30952(17) 0.44971(18) 0.0149(2) Uani 1 1 d . . . . .
H2A H -0.0615 0.3086 0.5188 0.018 Uiso 1 1 calc R . . . .
H2B H 0.0775 0.2107 0.4299 0.018 Uiso 1 1 calc R . . . .
C6 C 0.17620(19) 0.72957(17) 0.81295(19) 0.0179(3) Uani 1 1 d . . . . .
H6A H 0.2146 0.7474 0.8945 0.021 Uiso 1 1 calc R . . . .
H6B H 0.0448 0.7081 0.8644 0.021 Uiso 1 1 calc R . . . .
C4 C 0.29168(17) 0.54200(16) 0.28251(17) 0.0119(2) Uani 1 1 d . . . . .
O6A O 0.3537(18) 0.1920(14) 0.1791(19) 0.046(5) Uani 0.236(17) 1 d . . . B 2
H6AB H 0.3443 0.0769 0.2193 0.056 Uiso 0.236(17) 1 d GR . . B 2
H6AA H 0.4633 0.2236 0.1566 0.056 Uiso 0.236(17) 1 d GR . . B 2
O5A O 0.186(3) 0.003(3) 1.137(3) 0.037(7) Uiso 0.066(6) 1 d . . . A 2
H5AB H 0.2600 -0.0328 1.1871 0.045 Uiso 0.066(6) 1 d GR . . A 2
H5AA H 0.1374 -0.0781 1.1331 0.045 Uiso 0.066(6) 1 d GR . . A 2
H5A H 0.098(4) -0.078(3) 1.123(4) 0.045 Uiso 0.934(6) 1 d R . . A 1
H6C H 0.421(5) 0.117(4) 0.248(4) 0.045 Uiso 0.764(17) 1 d R . . B 1
H5B H 0.252(4) -0.121(3) 1.099(4) 0.045 Uiso 0.934(6) 1 d R . . A 1
H6D H 0.463(5) 0.266(4) 0.099(5) 0.045 Uiso 0.764(17) 1 d R . . B 1


_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
Pd1 N1 2.0113(10) 2_666 ?
Pd1 N1 2.0113(10) . ?
Pd1 N2 2.0038(10) 2_666 ?
Pd1 N2 2.0037(10) . ?
Na1 O1 2.4379(12) . ?
Na1 O3 2.4182(11) . ?
Na1 O2 2.4771(12) 2_666 ?
Na1 O4 2.4579(12) 2_666 ?
Na1 O5 2.2766(13) . ?
Na1 O5A 2.30(2) . ?
O1 C1 1.2309(16) . ?
O3 C5 1.2265(16) . ?
O2 Na1 2.4771(12) 2_666 ?
O2 C4 1.2375(16) . ?
O4 Na1 2.4580(12) 2_666 ?
O4 C8 1.2337(16) . ?
N1 C1 1.3673(16) . ?
N1 C4 1.3625(16) . ?
N2 C8 1.3598(16) . ?
N2 C5 1.3709(16) . ?
O5 H5A 0.76(3) . ?
O5 H5B 0.81(3) . ?
C1 C2 1.5161(18) . ?
C8 C7 1.5162(18) . ?
C5 C6 1.5176(18) . ?
O6 H6C 0.88(4) . ?
O6 H6D 0.89(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.5266(19) . ?
C3 C4 1.5142(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.528(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O6A H6AB 0.9523 . ?
O6A H6AA 0.8782 . ?
O5A H5AB 0.8775 . ?
O5A H5AA 0.8774 . ?

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
Na1 Pd1 Na1 180.0 . 2_666 ?
N1 Pd1 Na1 89.90(3) 2_666 . ?
N1 Pd1 Na1 90.10(3) 2_666 2_666 ?
N1 Pd1 Na1 89.90(3) . 2_666 ?
N1 Pd1 Na1 90.10(3) . . ?
N1 Pd1 N1 180.0 2_666 . ?
N2 Pd1 Na1 89.27(3) 2_666 . ?
N2 Pd1 Na1 90.73(3) 2_666 2_666 ?
N2 Pd1 Na1 90.73(3) . . ?
N2 Pd1 Na1 89.27(3) . 2_666 ?
N2 Pd1 N1 88.71(4) . 2_666 ?
N2 Pd1 N1 91.29(4) . . ?
N2 Pd1 N1 91.29(4) 2_666 2_666 ?
N2 Pd1 N1 88.71(4) 2_666 . ?
N2 Pd1 N2 180.0 . 2_666 ?
O1 Na1 Pd1 71.84(3) . . ?
O1 Na1 O2 143.73(4) . 2_666 ?
O1 Na1 O4 84.69(4) . 2_666 ?
O1 Na1 O6A 148.8(2) . 1_556 ?
O3 Na1 Pd1 70.86(3) . . ?
O3 Na1 O1 90.70(4) . . ?
O3 Na1 O2 81.25(4) . 2_666 ?
O3 Na1 O4 142.54(4) . 2_666 ?
O3 Na1 O6A 72.05(16) . 1_556 ?
O2 Na1 Pd1 72.11(3) 2_666 . ?
O2 Na1 O6A 60.7(3) 2_666 1_556 ?
O4 Na1 Pd1 72.40(3) 2_666 . ?
O4 Na1 O2 80.87(4) 2_666 2_666 ?
O4 Na1 O6A 124.78(16) 2_666 1_556 ?
O5 Na1 Pd1 162.64(6) . . ?
O5 Na1 O1 93.93(6) . . ?
O5 Na1 O3 120.47(6) . . ?
O5 Na1 O2 120.67(5) . 2_666 ?
O5 Na1 O4 96.95(6) . 2_666 ?
O6A Na1 Pd1 123.0(3) 1_556 . ?
O5A Na1 Pd1 173.0(7) . . ?
O5A Na1 O1 106.7(7) . . ?
O5A Na1 O3 102.5(8) . . ?
O5A Na1 O2 109.6(7) . 2_666 ?
O5A Na1 O4 114.5(7) . 2_666 ?
O5A Na1 O6A 54.9(8) . 1_556 ?
C1 O1 Na1 129.95(9) . . ?
C5 O3 Na1 131.83(9) . . ?
C4 O2 Na1 128.26(9) . 2_666 ?
C8 O4 Na1 128.20(8) . 2_666 ?
C1 N1 Pd1 123.72(9) . . ?
C4 N1 Pd1 125.14(9) . . ?
C4 N1 C1 111.05(11) . . ?
C8 N2 Pd1 125.62(9) . . ?
C8 N2 C5 111.53(11) . . ?
C5 N2 Pd1 122.59(9) . . ?
Na1 O5 H5A 129(2) . . ?
Na1 O5 H5B 121(2) . . ?
H5A O5 H5B 110(3) . . ?
O1 C1 N1 124.15(12) . . ?
O1 C1 C2 125.48(12) . . ?
N1 C1 C2 110.37(11) . . ?
O4 C8 N2 124.03(12) . . ?
O4 C8 C7 125.51(12) . . ?
N2 C8 C7 110.46(11) . . ?
O3 C5 N2 123.47(12) . . ?
O3 C5 C6 126.36(12) . . ?
N2 C5 C6 110.16(11) . . ?
H6C O6 H6D 104(3) . . ?
H3A C3 H3B 109.0 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C4 C3 C2 103.61(10) . . ?
C8 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
C8 C7 C6 103.98(10) . . ?
H7A C7 H7B 109.0 . . ?
C6 C7 H7A 111.0 . . ?
C6 C7 H7B 111.0 . . ?
C1 C2 C3 104.00(10) . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C5 C6 C7 103.86(10) . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
C7 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
O2 C4 N1 123.98(12) . . ?
O2 C4 C3 125.12(12) . . ?
N1 C4 C3 110.89(11) . . ?
Na1 O6A H6AB 86.0 1_554 . ?
Na1 O6A H6AA 109.8 1_554 . ?
H6AB O6A H6AA 105.1 . . ?
Na1 O5A H5AB 109.6 . . ?
Na1 O5A H5AA 109.9 . . ?
H5AB O5A H5AA 109.1 . . ?

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
Pd1 N1 C1 O1 6.41(18) . . . . ?
Pd1 N1 C1 C2 -174.13(8) . . . . ?
Pd1 N1 C4 O2 -5.65(18) . . . . ?
Pd1 N1 C4 C3 175.67(8) . . . . ?
Pd1 N2 C8 O4 4.45(19) . . . . ?
Pd1 N2 C8 C7 -175.24(8) . . . . ?
Pd1 N2 C5 O3 -5.14(18) . . . . ?
Pd1 N2 C5 C6 175.70(9) . . . . ?
Na1 O1 C1 N1 -4.79(19) . . . . ?
Na1 O1 C1 C2 175.82(9) . . . . ?
Na1 O3 C5 N2 -2.3(2) . . . . ?
Na1 O3 C5 C6 176.70(10) . . . . ?
Na1 O2 C4 N1 10.39(19) 2_666 . . . ?
Na1 O2 C4 C3 -171.11(9) 2_666 . . . ?
Na1 O4 C8 N2 -8.97(19) 2_666 . . . ?
Na1 O4 C8 C7 170.67(9) 2_666 . . . ?
O1 C1 C2 C3 176.45(12) . . . . ?
O3 C5 C6 C7 179.91(13) . . . . ?
O4 C8 C7 C6 -179.38(13) . . . . ?
N1 C1 C2 C3 -3.01(14) . . . . ?
N2 C8 C7 C6 0.31(14) . . . . ?
N2 C5 C6 C7 -0.96(15) . . . . ?
C1 N1 C4 O2 177.76(12) . . . . ?
C1 N1 C4 C3 -0.93(15) . . . . ?
C8 N2 C5 O3 -179.61(13) . . . . ?
C8 N2 C5 C6 1.22(15) . . . . ?
C8 C7 C6 C5 0.37(14) . . . . ?
C5 N2 C8 O4 178.73(12) . . . . ?
C5 N2 C8 C7 -0.96(15) . . . . ?
C2 C3 C4 O2 -179.66(13) . . . . ?
C2 C3 C4 N1 -0.99(14) . . . . ?
C4 N1 C1 O1 -176.94(12) . . . . ?
C4 N1 C1 C2 2.53(14) . . . . ?
C4 C3 C2 C1 2.28(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v3473_0m-1
_database_code_depnum_ccdc_archive 'CCDC 2372376'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2024-07-21 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C32 H48 Ag4 Cs4 N8 O24), 2(H2 O)'
_chemical_formula_sum            'C8 H16 Ag Cs N2 O8'
_chemical_formula_weight         509.01
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7035(6)
_cell_length_b                   13.0999(8)
_cell_length_c                   13.5608(9)
_cell_angle_alpha                68.125(2)
_cell_angle_beta                 73.051(2)
_cell_angle_gamma                76.873(2)
_cell_volume                     1516.49(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.538
_cell_measurement_theta_min      2.446
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    3.730
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0714 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.8843.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.038
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51926
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         2.446
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7001
_reflns_number_total             8488
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8488
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+0.7325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0451
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 H12A_$1-H15C
 2.2 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C7(H7A,H7B), C10(H10A,H10B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,
 H6B), C14(H14A,H14B), C15(H15A,H15B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cs2 Cs 0.92424(2) 0.66721(2) 0.07752(2) 0.01721(4) Uani 1 1 d . . . . .
Cs1 Cs 0.05917(2) 0.98899(2) 0.16237(2) 0.01640(4) Uani 1 1 d . . . . .
Ag3 Ag 0.5000 0.5000 0.0000 0.01482(5) Uani 1 2 d S T P . .
Ag1 Ag 0.5000 1.0000 0.0000 0.01422(5) Uani 1 2 d S T P . .
Ag2 Ag 0.49969(2) 0.75494(2) -0.00196(2) 0.01496(4) Uani 1 1 d . . . . .
O6 O 0.41817(18) 0.85783(14) -0.25075(14) 0.0212(4) Uani 1 1 d . . . . .
O4 O 0.59861(18) 0.63442(14) 0.23032(14) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.4651(2) 0.64835(18) 0.24416(18) 0.0149(4) Uani 1 1 d . . . . .
N3 N 0.6066(2) 0.81009(15) -0.16509(15) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.3946(2) 0.69619(15) 0.16138(15) 0.0151(4) Uani 1 1 d . . . . .
C12 C 0.5493(3) 0.84695(18) -0.25417(19) 0.0157(4) Uani 1 1 d . . . . .
O3 O 0.15686(18) 0.74790(14) 0.14654(14) 0.0227(4) Uani 1 1 d . . . . .
O5 O 0.83083(18) 0.79378(15) -0.13242(14) 0.0239(4) Uani 1 1 d . . . . .
C11 C 0.6664(3) 0.8751(2) -0.35883(19) 0.0189(5) Uani 1 1 d . . . . .
H11A H 0.6501 0.9546 -0.4026 0.023 Uiso 1 1 calc R . . . .
H11B H 0.6691 0.8294 -0.4035 0.023 Uiso 1 1 calc R . . . .
C5 C 0.2473(2) 0.70228(18) 0.20277(19) 0.0165(5) Uani 1 1 d . . . . .
C7 C 0.3589(3) 0.6160(2) 0.35445(19) 0.0190(5) Uani 1 1 d . . . . .
H7A H 0.3660 0.6575 0.4002 0.023 Uiso 1 1 calc R . . . .
H7B H 0.3767 0.5354 0.3938 0.023 Uiso 1 1 calc R . . . .
C10 C 0.8061(3) 0.8480(2) -0.31916(19) 0.0200(5) Uani 1 1 d . . . . .
H10A H 0.8715 0.7866 -0.3416 0.024 Uiso 1 1 calc R . . . .
H10B H 0.8581 0.9138 -0.3480 0.024 Uiso 1 1 calc R . . . .
O1 O 0.33832(17) 0.91296(14) 0.26400(14) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.5562(2) 0.84977(19) 0.33734(18) 0.0171(5) Uani 1 1 d . . . . .
H2A H 0.5418 0.7712 0.3780 0.020 Uiso 1 1 calc R . . . .
H2B H 0.5261 0.8918 0.3893 0.020 Uiso 1 1 calc R . . . .
C9 C 0.7540(2) 0.81415(18) -0.1962(2) 0.0171(5) Uani 1 1 d . . . . .
C1 C 0.4721(2) 0.89971(18) 0.24820(18) 0.0141(4) Uani 1 1 d . . . . .
N1 N 0.5632(2) 0.92812(15) 0.14733(15) 0.0135(4) Uani 1 1 d . . . . .
C3 C 0.7135(2) 0.8594(2) 0.27533(19) 0.0186(5) Uani 1 1 d . . . . .
H3A H 0.7543 0.9110 0.2937 0.022 Uiso 1 1 calc R . . . .
H3B H 0.7742 0.7861 0.2918 0.022 Uiso 1 1 calc R . . . .
O2 O 0.81092(17) 0.91788(14) 0.07965(13) 0.0212(4) Uani 1 1 d . . . . .
C6 C 0.2111(3) 0.6477(2) 0.3251(2) 0.0210(5) Uani 1 1 d . . . . .
H6A H 0.1630 0.5812 0.3461 0.025 Uiso 1 1 calc R . . . .
H6B H 0.1467 0.6999 0.3616 0.025 Uiso 1 1 calc R . . . .
N4 N 0.5925(2) 0.43299(15) 0.13572(15) 0.0147(4) Uani 1 1 d . . . . .
C16 C 0.7376(2) 0.42655(18) 0.1290(2) 0.0168(5) Uani 1 1 d . . . . .
C14 C 0.6271(3) 0.3479(2) 0.3168(2) 0.0205(5) Uani 1 1 d . . . . .
H14A H 0.6199 0.2691 0.3615 0.025 Uiso 1 1 calc R . . . .
H14B H 0.6079 0.3922 0.3659 0.025 Uiso 1 1 calc R . . . .
C15 C 0.7749(3) 0.3613(2) 0.2384(2) 0.0218(5) Uani 1 1 d . . . . .
H15A H 0.8311 0.4027 0.2576 0.026 Uiso 1 1 calc R . . . .
H15B H 0.8317 0.2883 0.2383 0.026 Uiso 1 1 calc R . . . .
C13 C 0.5230(3) 0.39086(18) 0.24188(19) 0.0162(5) Uani 1 1 d . . . . .
O8 O 0.82590(18) 0.46897(14) 0.04525(14) 0.0219(4) Uani 1 1 d . . . . .
O7 O 0.38987(18) 0.39030(14) 0.27388(14) 0.0215(4) Uani 1 1 d . . . . .
C4 C 0.7046(2) 0.90461(18) 0.15682(18) 0.0143(4) Uani 1 1 d . . . . .
O9 O -0.05028(19) 0.84766(17) 0.42166(15) 0.0245(4) Uani 1 1 d . . . . .
O13 O 0.2102(2) 0.33169(15) 0.48067(15) 0.0229(4) Uani 1 1 d . . . . .
O11 O -0.1720(2) 1.18310(17) 0.07747(16) 0.0259(4) Uani 1 1 d . . . . .
O14 O 0.2007(2) 0.84035(18) 0.48681(17) 0.0311(5) Uani 1 1 d . . . . .
O10 O -0.1975(2) 1.05759(17) 0.36966(18) 0.0308(5) Uani 1 1 d . . . . .
O12 O 1.1609(2) 0.4632(2) 0.17537(18) 0.0410(6) Uani 1 1 d . . . . .
O15 O -0.0245(2) 0.4107(2) 0.3779(2) 0.0464(6) Uani 1 1 d . . . . .
O16 O 0.7509(3) 0.5725(2) 0.3894(2) 0.0551(8) Uani 1 1 d . . . . .
H14C H 0.241(4) 0.864(3) 0.419(3) 0.066 Uiso 1 1 d R . . . .
H14D H 0.131(4) 0.827(3) 0.485(3) 0.066 Uiso 1 1 d R . . . .
H12A H 1.241(4) 0.447(3) 0.189(3) 0.066 Uiso 1 1 d DR . . . .
H12B H 1.181(4) 0.460(3) 0.114(3) 0.066 Uiso 1 1 d R . . . .
H11C H -0.186(4) 1.196(3) 0.022(3) 0.066 Uiso 1 1 d R . . . .
H11D H -0.258(4) 1.179(3) 0.120(3) 0.066 Uiso 1 1 d R . . . .
H16A H 0.814(4) 0.520(3) 0.384(3) 0.066 Uiso 1 1 d R . . . .
H16B H 0.702(5) 0.586(4) 0.354(4) 0.066 Uiso 1 1 d R . . . .
H13A H 0.272(4) 0.351(3) 0.422(3) 0.066 Uiso 1 1 d R . . . .
H13B H 0.227(4) 0.362(3) 0.521(3) 0.066 Uiso 1 1 d R . . . .
H9A H -0.106(4) 0.910(3) 0.416(3) 0.066 Uiso 1 1 d R . . . .
H9B H -0.110(4) 0.795(3) 0.450(3) 0.066 Uiso 1 1 d R . . . .
H10C H -0.218(4) 1.089(3) 0.419(3) 0.066 Uiso 1 1 d R . . . .
H10D H -0.272(4) 1.083(3) 0.357(3) 0.066 Uiso 1 1 d R . . . .
H15C H 0.034(3) 0.422(3) 0.310(3) 0.066 Uiso 1 1 d DR . . . .
H15D H 0.034(4) 0.391(3) 0.420(3) 0.066 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs2 O4 3.2555(17) . ?
Cs2 O3 3.1845(17) 1_655 ?
Cs2 O5 2.9967(17) . ?
Cs2 O2 3.2258(17) . ?
Cs2 O8 3.1189(17) 2_765 ?
Cs2 O8 3.1721(17) . ?
Cs2 O11 3.189(2) 2_675 ?
Cs2 O12 3.244(2) . ?
Cs2 H12B 3.24(4) . ?
Cs1 O3 3.1537(17) . ?
Cs1 O5 3.1093(18) 2_675 ?
Cs1 O1 3.1870(16) . ?
Cs1 O2 3.0252(17) 2_675 ?
Cs1 O2 3.3620(17) 1_455 ?
Cs1 O9 3.2839(19) . ?
Cs1 O11 3.0914(19) . ?
Cs1 O10 3.420(2) . ?
Cs1 H9A 3.22(4) . ?
Ag3 Ag2 3.3292(3) . ?
Ag3 Ag2 3.3293(3) 2_665 ?
Ag3 N4 2.0895(19) . ?
Ag3 N4 2.0895(19) 2_665 ?
Ag1 Ag2 3.2209(3) . ?
Ag1 Ag2 3.2209(3) 2_675 ?
Ag1 N1 2.0749(18) . ?
Ag1 N1 2.0749(18) 2_675 ?
Ag2 N3 2.0745(19) . ?
Ag2 N2 2.0754(19) . ?
O6 C12 1.237(3) . ?
O4 C8 1.234(3) . ?
C8 N2 1.360(3) . ?
C8 C7 1.519(3) . ?
N3 C12 1.355(3) . ?
N3 C9 1.375(3) . ?
N2 C5 1.371(3) . ?
C12 C11 1.517(3) . ?
O3 Cs2 3.1845(17) 1_455 ?
O3 C5 1.233(3) . ?
O5 Cs1 3.1093(18) 2_675 ?
O5 C9 1.221(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.523(3) . ?
C5 C6 1.509(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.525(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.513(3) . ?
O1 C1 1.235(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.516(3) . ?
C2 C3 1.520(3) . ?
C1 N1 1.363(3) . ?
N1 C4 1.369(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(3) . ?
O2 Cs1 3.0252(17) 2_675 ?
O2 Cs1 3.3620(17) 1_655 ?
O2 C4 1.227(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N4 C16 1.369(3) . ?
N4 C13 1.358(3) . ?
C16 C15 1.513(3) . ?
C16 O8 1.229(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(3) . ?
C14 C13 1.511(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C13 O7 1.238(3) . ?
O8 Cs2 3.1189(17) 2_765 ?
O9 H9A 0.86(4) . ?
O9 H9B 0.90(4) . ?
O13 H13A 0.83(4) . ?
O13 H13B 0.85(4) . ?
O11 Cs2 3.189(2) 2_675 ?
O11 H11C 0.75(4) . ?
O11 H11D 0.86(4) . ?
O14 H14C 0.85(4) . ?
O14 H14D 0.75(4) . ?
O10 H10C 0.86(4) . ?
O10 H10D 0.76(4) . ?
O12 H12A 0.81(4) . ?
O12 H12B 0.82(4) . ?
O15 H15C 0.91(3) . ?
O15 H15D 0.86(4) . ?
O16 H16A 0.82(4) . ?
O16 H16B 0.72(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs2 Cs2 H12B 49.2(7) 2_765 . ?
Cs1 Cs2 Cs2 150.917(5) 1_655 2_765 ?
Cs1 Cs2 Cs2 117.807(7) 2_675 2_765 ?
Cs1 Cs2 Cs1 57.762(6) 2_675 1_655 ?
Cs1 Cs2 H12B 129.6(7) 2_675 . ?
Cs1 Cs2 H12B 108.6(7) 1_655 . ?
O4 Cs2 Cs2 104.62(3) . 2_765 ?
O4 Cs2 Cs1 111.52(3) . 2_675 ?
O4 Cs2 Cs1 103.18(3) . 1_655 ?
O4 Cs2 H12B 118.9(7) . . ?
O3 Cs2 Cs2 120.39(3) 1_655 2_765 ?
O3 Cs2 Cs1 79.40(3) 1_655 2_675 ?
O3 Cs2 Cs1 33.51(3) 1_655 1_655 ?
O3 Cs2 O4 121.77(4) 1_655 . ?
O3 Cs2 O2 71.20(4) 1_655 . ?
O3 Cs2 O11 52.06(5) 1_655 2_675 ?
O3 Cs2 O12 67.99(6) 1_655 . ?
O3 Cs2 H12B 75.1(7) 1_655 . ?
O5 Cs2 Cs2 84.46(3) . 2_765 ?
O5 Cs2 Cs1 100.94(3) . 1_655 ?
O5 Cs2 Cs1 43.90(3) . 2_675 ?
O5 Cs2 O4 96.11(4) . . ?
O5 Cs2 O3 121.52(5) . 1_655 ?
O5 Cs2 O2 73.73(5) . . ?
O5 Cs2 O8 81.70(5) . . ?
O5 Cs2 O8 89.04(5) . 2_765 ?
O5 Cs2 O11 73.34(5) . 2_675 ?
O5 Cs2 O12 140.28(5) . . ?
O5 Cs2 H12B 125.8(7) . . ?
O2 Cs2 Cs2 158.05(3) . 2_765 ?
O2 Cs2 Cs1 37.72(3) . 1_655 ?
O2 Cs2 Cs1 42.55(3) . 2_675 ?
O2 Cs2 O4 80.60(4) . . ?
O2 Cs2 O12 137.33(5) . . ?
O2 Cs2 H12B 146.3(7) . . ?
O8 Cs2 Cs2 33.20(3) 2_765 2_765 ?
O8 Cs2 Cs2 32.57(3) . 2_765 ?
O8 Cs2 Cs1 101.67(3) 2_765 2_675 ?
O8 Cs2 Cs1 117.81(3) 2_765 1_655 ?
O8 Cs2 Cs1 175.41(3) . 1_655 ?
O8 Cs2 Cs1 125.31(3) . 2_675 ?
O8 Cs2 O4 136.90(4) 2_765 . ?
O8 Cs2 O4 72.69(4) . . ?
O8 Cs2 O3 147.25(4) . 1_655 ?
O8 Cs2 O3 90.09(4) 2_765 1_655 ?
O8 Cs2 O2 141.30(4) . . ?
O8 Cs2 O2 141.02(4) 2_765 . ?
O8 Cs2 O8 65.77(5) 2_765 . ?
O8 Cs2 O11 128.66(5) . 2_675 ?
O8 Cs2 O11 69.62(5) 2_765 2_675 ?
O8 Cs2 O12 79.46(6) . . ?
O8 Cs2 O12 51.32(5) 2_765 . ?
O8 Cs2 H12B 37.0(7) 2_765 . ?
O8 Cs2 H12B 72.4(7) . . ?
O11 Cs2 Cs2 99.76(4) 2_675 2_765 ?
O11 Cs2 Cs1 55.91(4) 2_675 1_655 ?
O11 Cs2 Cs1 43.73(3) 2_675 2_675 ?
O11 Cs2 O4 152.38(5) 2_675 . ?
O11 Cs2 O2 71.98(5) 2_675 . ?
O11 Cs2 O12 92.00(6) 2_675 . ?
O11 Cs2 H12B 87.0(7) 2_675 . ?
O12 Cs2 Cs2 61.39(4) . 2_765 ?
O12 Cs2 Cs1 100.49(5) . 1_655 ?
O12 Cs2 Cs1 135.70(4) . 2_675 ?
O12 Cs2 O4 110.95(5) . . ?
O12 Cs2 H12B 14.5(7) . . ?
Cs2 Cs1 Cs2 122.237(6) 2_675 1_455 ?
Cs2 Cs1 Cs1 69.596(6) 2_675 2_575 ?
Cs2 Cs1 H9A 94.6(7) 1_455 . ?
Cs2 Cs1 H9A 129.1(7) 2_675 . ?
Cs1 Cs1 Cs2 52.641(4) 2_575 1_455 ?
Cs1 Cs1 H9A 133.0(7) 2_575 . ?
Ag1 Cs1 Cs2 75.063(5) . 2_675 ?
Ag1 Cs1 Cs2 103.047(4) . 1_455 ?
Ag1 Cs1 Cs1 90.455(6) . 2_575 ?
Ag1 Cs1 H9A 133.3(7) . . ?
O3 Cs1 Cs2 134.93(3) . 2_675 ?
O3 Cs1 Cs2 33.88(3) . 1_455 ?
O3 Cs1 Cs1 75.15(3) . 2_575 ?
O3 Cs1 Ag1 78.10(3) . . ?
O3 Cs1 O1 78.93(4) . . ?
O3 Cs1 O2 69.79(4) . 1_455 ?
O3 Cs1 O9 81.69(5) . . ?
O3 Cs1 O10 125.54(5) . . ?
O3 Cs1 H9A 95.5(7) . . ?
O5 Cs1 Cs2 161.83(3) 2_675 1_455 ?
O5 Cs1 Cs2 41.94(3) 2_675 2_675 ?
O5 Cs1 Cs1 110.72(3) 2_675 2_575 ?
O5 Cs1 Ag1 66.96(3) 2_675 . ?
O5 Cs1 O3 144.37(5) 2_675 . ?
O5 Cs1 O1 74.03(4) 2_675 . ?
O5 Cs1 O2 137.13(4) 2_675 1_455 ?
O5 Cs1 O9 111.47(5) 2_675 . ?
O5 Cs1 O10 82.55(5) 2_675 . ?
O5 Cs1 H9A 103.2(7) 2_675 . ?
O1 Cs1 Cs2 109.61(3) . 2_675 ?
O1 Cs1 Cs2 112.40(3) . 1_455 ?
O1 Cs1 Cs1 137.53(3) . 2_575 ?
O1 Cs1 Ag1 51.23(3) . . ?
O1 Cs1 O2 148.01(4) . 1_455 ?
O1 Cs1 O9 73.29(4) . . ?
O1 Cs1 O10 100.65(5) . . ?
O1 Cs1 H9A 82.1(7) . . ?
O2 Cs1 Cs2 35.95(3) 1_455 1_455 ?
O2 Cs1 Cs2 86.85(3) 2_675 1_455 ?
O2 Cs1 Cs2 46.15(3) 2_675 2_675 ?
O2 Cs1 Cs2 97.46(3) 1_455 2_675 ?
O2 Cs1 Cs1 39.20(3) 1_455 2_575 ?
O2 Cs1 Cs1 44.62(3) 2_675 2_575 ?
O2 Cs1 Ag1 124.92(3) 1_455 . ?
O2 Cs1 Ag1 51.41(3) 2_675 . ?
O2 Cs1 O3 88.90(5) 2_675 . ?
O2 Cs1 O5 75.05(5) 2_675 2_675 ?
O2 Cs1 O1 102.58(4) 2_675 . ?
O2 Cs1 O2 83.81(4) 2_675 1_455 ?
O2 Cs1 O9 170.27(5) 2_675 . ?
O2 Cs1 O11 76.08(5) 2_675 . ?
O2 Cs1 O10 141.59(5) 2_675 . ?
O2 Cs1 O10 92.32(5) 1_455 . ?
O2 Cs1 H9A 94.1(7) 1_455 . ?
O2 Cs1 H9A 174.1(7) 2_675 . ?
O9 Cs1 Cs2 143.37(3) . 2_675 ?
O9 Cs1 Cs2 86.68(3) . 1_455 ?
O9 Cs1 Cs1 133.63(3) . 2_575 ?
O9 Cs1 Ag1 123.41(3) . . ?
O9 Cs1 O2 95.16(4) . 1_455 ?
O9 Cs1 O10 48.03(5) . . ?
O9 Cs1 H9A 15.2(7) . . ?
O11 Cs1 Cs2 101.16(4) . 1_455 ?
O11 Cs1 Cs2 45.47(4) . 2_675 ?
O11 Cs1 Cs1 63.61(4) . 2_575 ?
O11 Cs1 Ag1 119.67(4) . . ?
O11 Cs1 O3 134.06(5) . . ?
O11 Cs1 O5 73.20(5) . 2_675 ?
O11 Cs1 O1 146.35(5) . . ?
O11 Cs1 O2 65.63(5) . 1_455 ?
O11 Cs1 O9 112.35(5) . . ?
O11 Cs1 O10 67.68(5) . . ?
O11 Cs1 H9A 98.1(7) . . ?
O10 Cs1 Cs2 111.75(4) . 1_455 ?
O10 Cs1 Cs2 97.10(3) . 2_675 ?
O10 Cs1 Cs1 121.79(3) . 2_575 ?
O10 Cs1 Ag1 142.39(4) . . ?
O10 Cs1 H9A 32.8(7) . . ?
Ag2 Ag3 Ag2 180.0 . 2_665 ?
N4 Ag3 Ag2 90.09(5) 2_665 2_665 ?
N4 Ag3 Ag2 89.91(5) 2_665 . ?
N4 Ag3 Ag2 89.91(5) . 2_665 ?
N4 Ag3 Ag2 90.09(5) . . ?
N4 Ag3 N4 180.0 . 2_665 ?
Cs1 Ag1 Cs1 180.0 2_675 . ?
Ag2 Ag1 Cs1 86.045(4) 2_675 2_675 ?
Ag2 Ag1 Cs1 86.045(5) . . ?
Ag2 Ag1 Cs1 93.955(5) 2_675 . ?
Ag2 Ag1 Cs1 93.955(5) . 2_675 ?
Ag2 Ag1 Ag2 180.0 2_675 . ?
N1 Ag1 Cs1 88.87(5) 2_675 . ?
N1 Ag1 Cs1 91.13(5) 2_675 2_675 ?
N1 Ag1 Cs1 88.87(5) . 2_675 ?
N1 Ag1 Cs1 91.13(5) . . ?
N1 Ag1 Ag2 91.15(5) . 2_675 ?
N1 Ag1 Ag2 91.15(5) 2_675 . ?
N1 Ag1 Ag2 88.85(5) 2_675 2_675 ?
N1 Ag1 Ag2 88.85(5) . . ?
N1 Ag1 N1 180.0 . 2_675 ?
Ag1 Ag2 Ag3 179.110(6) . . ?
N3 Ag2 Ag3 94.06(5) . . ?
N3 Ag2 Ag1 86.67(5) . . ?
N3 Ag2 N2 178.73(7) . . ?
N2 Ag2 Ag3 84.78(5) . . ?
N2 Ag2 Ag1 94.49(5) . . ?
C8 O4 Cs2 152.22(15) . . ?
O4 C8 N2 123.7(2) . . ?
O4 C8 C7 124.9(2) . . ?
N2 C8 C7 111.46(19) . . ?
C12 N3 Ag2 128.15(15) . . ?
C12 N3 C9 110.22(19) . . ?
C9 N3 Ag2 121.63(15) . . ?
C8 N2 Ag2 123.71(15) . . ?
C8 N2 C5 109.93(19) . . ?
C5 N2 Ag2 126.33(15) . . ?
O6 C12 N3 124.4(2) . . ?
O6 C12 C11 124.2(2) . . ?
N3 C12 C11 111.3(2) . . ?
Cs1 O3 Cs2 112.60(5) . 1_455 ?
C5 O3 Cs2 135.48(15) . 1_455 ?
C5 O3 Cs1 106.49(14) . . ?
Cs2 O5 Cs1 94.16(5) . 2_675 ?
C9 O5 Cs2 153.59(16) . . ?
C9 O5 Cs1 109.09(15) . 2_675 ?
C12 C11 H11A 111.0 . . ?
C12 C11 H11B 111.0 . . ?
C12 C11 C10 103.70(19) . . ?
H11A C11 H11B 109.0 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
N2 C5 C6 111.4(2) . . ?
O3 C5 N2 123.8(2) . . ?
O3 C5 C6 124.8(2) . . ?
C8 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C8 C7 C6 103.38(19) . . ?
H7A C7 H7B 109.1 . . ?
C6 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
C11 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C9 C10 C11 103.61(19) . . ?
C9 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
C1 O1 Cs1 147.98(15) . . ?
H2A C2 H2B 109.0 . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
C1 C2 C3 103.61(18) . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
N3 C9 C10 110.9(2) . . ?
O5 C9 N3 123.9(2) . . ?
O5 C9 C10 125.2(2) . . ?
O1 C1 C2 124.8(2) . . ?
O1 C1 N1 123.9(2) . . ?
N1 C1 C2 111.30(19) . . ?
C1 N1 Ag1 125.73(15) . . ?
C1 N1 C4 109.98(18) . . ?
C4 N1 Ag1 124.27(15) . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.63(18) . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
Cs2 O2 Cs1 106.33(5) . 1_655 ?
Cs1 O2 Cs2 91.30(4) 2_675 . ?
Cs1 O2 Cs1 96.19(4) 2_675 1_655 ?
C4 O2 Cs2 101.69(14) . . ?
C4 O2 Cs1 150.22(15) . 2_675 ?
C4 O2 Cs1 105.45(14) . 1_655 ?
C5 C6 C7 103.65(19) . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
C7 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C16 N4 Ag3 123.45(16) . . ?
C13 N4 Ag3 127.22(15) . . ?
C13 N4 C16 109.33(19) . . ?
N4 C16 C15 111.2(2) . . ?
O8 C16 N4 124.4(2) . . ?
O8 C16 C15 124.4(2) . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C13 C14 C15 103.30(19) . . ?
C16 C15 C14 103.29(19) . . ?
C16 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
N4 C13 C14 111.9(2) . . ?
O7 C13 N4 124.1(2) . . ?
O7 C13 C14 124.0(2) . . ?
Cs2 O8 Cs2 114.23(5) 2_765 . ?
C16 O8 Cs2 107.51(14) . . ?
C16 O8 Cs2 123.70(14) . 2_765 ?
N1 C4 C3 111.23(19) . . ?
O2 C4 N1 124.8(2) . . ?
O2 C4 C3 124.0(2) . . ?
Cs1 O9 H9A 78(3) . . ?
Cs1 O9 H9B 127(2) . . ?
H9A O9 H9B 106(3) . . ?
H13A O13 H13B 105(4) . . ?
Cs2 O11 H11C 78(3) 2_675 . ?
Cs2 O11 H11D 148(3) 2_675 . ?
Cs1 O11 Cs2 90.80(5) . 2_675 ?
Cs1 O11 H11C 120(3) . . ?
Cs1 O11 H11D 114(3) . . ?
H11C O11 H11D 103(4) . . ?
H14C O14 H14D 101(4) . . ?
Cs1 O10 H10C 147(3) . . ?
Cs1 O10 H10D 115(3) . . ?
H10C O10 H10D 90(4) . . ?
Cs2 O12 H12A 144(3) . . ?
Cs2 O12 H12B 82(3) . . ?
H12A O12 H12B 101(4) . . ?
H15C O15 H15D 105(3) . . ?
H16A O16 H16B 114(4) . . ?

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
Cs2 O4 C8 N2 6.5(5) . . . . ?
Cs2 O4 C8 C7 -172.7(2) . . . . ?
Cs2 O3 C5 N2 112.2(2) 1_455 . . . ?
Cs2 O3 C5 C6 -68.7(3) 1_455 . . . ?
Cs2 O5 C9 N3 38.5(5) . . . . ?
Cs2 O5 C9 C10 -142.1(3) . . . . ?
Cs2 O2 C4 N1 -102.7(2) . . . . ?
Cs2 O2 C4 C3 77.1(2) . . . . ?
Cs1 O3 C5 N2 -97.1(2) . . . . ?
Cs1 O3 C5 C6 82.1(2) . . . . ?
Cs1 O5 C9 N3 -111.9(2) 2_675 . . . ?
Cs1 O5 C9 C10 67.5(2) 2_675 . . . ?
Cs1 O1 C1 C2 -176.38(17) . . . . ?
Cs1 O1 C1 N1 3.4(4) . . . . ?
Cs1 O2 C4 N1 146.49(18) 1_655 . . . ?
Cs1 O2 C4 N1 11.4(4) 2_675 . . . ?
Cs1 O2 C4 C3 -33.7(2) 1_655 . . . ?
Cs1 O2 C4 C3 -168.84(19) 2_675 . . . ?
Ag3 N4 C16 C15 -172.84(14) . . . . ?
Ag3 N4 C16 O8 7.7(3) . . . . ?
Ag3 N4 C13 C14 178.88(14) . . . . ?
Ag3 N4 C13 O7 -2.9(3) . . . . ?
Ag1 N1 C4 C3 176.34(14) . . . . ?
Ag1 N1 C4 O2 -3.9(3) . . . . ?
Ag2 N3 C12 O6 3.3(3) . . . . ?
Ag2 N3 C12 C11 -177.69(15) . . . . ?
Ag2 N3 C9 O5 -5.3(3) . . . . ?
Ag2 N3 C9 C10 175.23(14) . . . . ?
Ag2 N2 C5 O3 -2.5(3) . . . . ?
Ag2 N2 C5 C6 178.29(15) . . . . ?
O6 C12 C11 C10 179.7(2) . . . . ?
O4 C8 N2 Ag2 -0.5(3) . . . . ?
O4 C8 N2 C5 -178.6(2) . . . . ?
O4 C8 C7 C6 -178.4(2) . . . . ?
C8 N2 C5 O3 175.5(2) . . . . ?
C8 N2 C5 C6 -3.7(3) . . . . ?
C8 C7 C6 C5 -4.1(2) . . . . ?
N3 C12 C11 C10 0.6(2) . . . . ?
N2 C8 C7 C6 2.3(2) . . . . ?
N2 C5 C6 C7 5.0(3) . . . . ?
C12 N3 C9 O5 174.2(2) . . . . ?
C12 N3 C9 C10 -5.3(3) . . . . ?
C12 C11 C10 C9 -3.4(2) . . . . ?
O3 C5 C6 C7 -174.3(2) . . . . ?
C11 C10 C9 N3 5.4(3) . . . . ?
C11 C10 C9 O5 -174.1(2) . . . . ?
C7 C8 N2 Ag2 178.86(14) . . . . ?
C7 C8 N2 C5 0.8(2) . . . . ?
O1 C1 N1 Ag1 0.6(3) . . . . ?
O1 C1 N1 C4 179.2(2) . . . . ?
C2 C1 N1 Ag1 -179.65(14) . . . . ?
C2 C1 N1 C4 -1.0(2) . . . . ?
C2 C3 C4 N1 4.6(2) . . . . ?
C2 C3 C4 O2 -175.3(2) . . . . ?
C9 N3 C12 O6 -176.2(2) . . . . ?
C9 N3 C12 C11 2.9(2) . . . . ?
C1 C2 C3 C4 -4.7(2) . . . . ?
C1 N1 C4 C3 -2.3(2) . . . . ?
C1 N1 C4 O2 177.5(2) . . . . ?
C3 C2 C1 O1 -176.4(2) . . . . ?
C3 C2 C1 N1 3.8(2) . . . . ?
N4 C16 C15 C14 -10.3(3) . . . . ?
N4 C16 O8 Cs2 -112.5(2) . . . 2_765 ?
N4 C16 O8 Cs2 110.8(2) . . . . ?
C16 N4 C13 C14 -1.7(2) . . . . ?
C16 N4 C13 O7 176.5(2) . . . . ?
C15 C16 O8 Cs2 -68.6(2) . . . . ?
C15 C16 O8 Cs2 68.0(3) . . . 2_765 ?
C15 C14 C13 N4 -4.7(3) . . . . ?
C15 C14 C13 O7 177.1(2) . . . . ?
C13 N4 C16 C15 7.8(3) . . . . ?
C13 N4 C16 O8 -171.7(2) . . . . ?
C13 C14 C15 C16 8.5(2) . . . . ?
O8 C16 C15 C14 169.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
####################################################################### 
# 
# 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_mo_d8v4542_0m
_database_code_depnum_ccdc_archive 'CCDC 2365920'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2020-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C16 H16 Ag N4 O8 Rb), 4(H4 O2)'
_chemical_formula_sum            'C32 H48 Ag2 N8 O24 Rb2'
_chemical_formula_weight         1315.46
_chemical_melting_point          ?
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'
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   11.3963(9)
_cell_length_b                   11.3963(9)
_cell_length_c                   8.5069(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1104.84(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8673
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.78
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    3.173
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1127 before and 0.0797 after correction. The Ratio of minimum to maximum transmission is 0.8436. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             656
_exptl_crystal_preparation       'From water'
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.0992
_exptl_crystal_size_min          0.089
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10557
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.480
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                779
_reflns_number_total             896
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+2.4018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0459
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H00C(0.5) H00D(0.5)
3.a Free rotating group:
 O004(H00C,H00D)
3.b Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag01 Ag 0.5000 0.5000 0.5000 0.00429(11) Uani 1 8 d S T P . .
Rb02 Rb 0.5000 0.5000 1.0000 0.01266(13) Uani 1 8 d S T P . .
O003 O 0.68842(11) 0.57238(12) 0.76683(16) 0.0152(3) Uani 1 1 d . . . . .
O004 O 0.85243(18) 0.6432(2) 1.0000 0.0186(4) Uani 1 2 d S T P . .
H00C H 0.8013 0.6430 0.9273 0.028 Uiso 0.5 1 d G . . . .
H00D H 0.8217 0.6029 1.0733 0.028 Uiso 0.5 1 d G . . . .
N005 N 0.66405(18) 0.56214(19) 0.5000 0.0077(4) Uani 1 2 d S T P . .
C006 C 0.72660(15) 0.58562(15) 0.6335(2) 0.0098(3) Uani 1 1 d . . . . .
C007 C 0.84751(16) 0.62944(17) 0.5899(2) 0.0120(4) Uani 1 1 d . . . . .
H00A H 0.9091 0.5766 0.6314 0.014 Uiso 1 1 calc R . . . .
H00B H 0.8609 0.7095 0.6314 0.014 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 Rb02 4.2534(3) 1_554 ?
Ag01 Rb02 4.2534(3) . ?
Ag01 N005 1.999(2) 9_666 ?
Ag01 N005 1.999(2) . ?
Ag01 N005 1.999(2) 11_566 ?
Ag01 N005 1.999(2) 3_655 ?
Rb02 Ag01 4.2534(3) 1_556 ?
Rb02 O003 3.0374(14) 10_557 ?
Rb02 O003 3.0374(14) 11_567 ?
Rb02 O003 3.0374(14) 4_565 ?
Rb02 O003 3.0374(14) 2_665 ?
Rb02 O003 3.0374(14) 3_655 ?
Rb02 O003 3.0374(14) 12_657 ?
Rb02 O003 3.0374(14) . ?
Rb02 O003 3.0374(14) 9_667 ?
O003 C006 1.224(2) . ?
O004 H00C 0.8498 . ?
O004 H00D 0.8499 . ?
N005 C006 1.367(2) . ?
N005 C006 1.367(2) 10_556 ?
C006 C007 1.512(2) . ?
C007 C007 1.529(4) 10_556 ?
C007 H00A 0.9900 . ?
C007 H00B 0.9900 . ?

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
Rb02 Ag01 Rb02 180.0 . 1_554 ?
N005 Ag01 Rb02 90.0 9_666 . ?
N005 Ag01 Rb02 90.0 9_666 1_554 ?
N005 Ag01 Rb02 90.0 3_655 1_554 ?
N005 Ag01 Rb02 90.0 . 1_554 ?
N005 Ag01 Rb02 90.0 11_566 1_554 ?
N005 Ag01 Rb02 90.0 3_655 . ?
N005 Ag01 Rb02 90.0 . . ?
N005 Ag01 Rb02 90.0 11_566 . ?
N005 Ag01 N005 90.0 11_566 . ?
N005 Ag01 N005 180.0 9_666 . ?
N005 Ag01 N005 180.0 11_566 3_655 ?
N005 Ag01 N005 90.0 3_655 . ?
N005 Ag01 N005 90.0 9_666 3_655 ?
N005 Ag01 N005 90.0 9_666 11_566 ?
Ag01 Rb02 Ag01 180.0 . 1_556 ?
O003 Rb02 Ag01 130.77(3) 4_565 1_556 ?
O003 Rb02 Ag01 49.23(3) 10_557 1_556 ?
O003 Rb02 Ag01 130.77(3) 9_667 . ?
O003 Rb02 Ag01 49.23(3) 3_655 . ?
O003 Rb02 Ag01 49.23(3) 9_667 1_556 ?
O003 Rb02 Ag01 49.23(3) 12_657 1_556 ?
O003 Rb02 Ag01 49.23(3) . . ?
O003 Rb02 Ag01 130.77(3) 11_567 . ?
O003 Rb02 Ag01 130.77(3) 10_557 . ?
O003 Rb02 Ag01 130.77(3) . 1_556 ?
O003 Rb02 Ag01 49.23(3) 2_665 . ?
O003 Rb02 Ag01 130.77(3) 2_665 1_556 ?
O003 Rb02 Ag01 130.77(3) 12_657 . ?
O003 Rb02 Ag01 130.77(3) 3_655 1_556 ?
O003 Rb02 Ag01 49.23(3) 4_565 . ?
O003 Rb02 Ag01 49.23(3) 11_567 1_556 ?
O003 Rb02 O003 115.24(3) 2_665 11_567 ?
O003 Rb02 O003 180.0 12_657 4_565 ?
O003 Rb02 O003 115.24(3) 2_665 12_657 ?
O003 Rb02 O003 98.46(5) 12_657 11_567 ?
O003 Rb02 O003 98.46(5) . 2_665 ?
O003 Rb02 O003 81.54(5) 4_565 11_567 ?
O003 Rb02 O003 115.24(3) 10_557 4_565 ?
O003 Rb02 O003 64.76(3) 9_667 11_567 ?
O003 Rb02 O003 98.46(5) 10_557 9_667 ?
O003 Rb02 O003 115.24(3) 10_557 3_655 ?
O003 Rb02 O003 115.24(3) . 11_567 ?
O003 Rb02 O003 64.76(3) 2_665 3_655 ?
O003 Rb02 O003 64.76(3) . 4_565 ?
O003 Rb02 O003 81.54(5) 12_657 3_655 ?
O003 Rb02 O003 64.76(3) 2_665 4_565 ?
O003 Rb02 O003 98.46(5) 4_565 3_655 ?
O003 Rb02 O003 180.0 . 9_667 ?
O003 Rb02 O003 115.24(3) 9_667 3_655 ?
O003 Rb02 O003 81.54(5) 2_665 9_667 ?
O003 Rb02 O003 180.0 11_567 3_655 ?
O003 Rb02 O003 180.0 10_557 2_665 ?
O003 Rb02 O003 115.24(3) . 12_657 ?
O003 Rb02 O003 64.76(3) 10_557 11_567 ?
O003 Rb02 O003 64.76(3) 10_557 12_657 ?
O003 Rb02 O003 64.76(3) 12_657 9_667 ?
O003 Rb02 O003 81.54(5) . 10_557 ?
O003 Rb02 O003 115.24(3) 4_565 9_667 ?
O003 Rb02 O003 64.76(3) . 3_655 ?
C006 O003 Rb02 152.85(12) . . ?
H00C O004 H00D 104.5 . . ?
C006 N005 Ag01 123.85(11) . . ?
C006 N005 Ag01 123.84(11) 10_556 . ?
C006 N005 C006 112.3(2) . 10_556 ?
O003 C006 N005 124.06(17) . . ?
O003 C006 C007 126.29(17) . . ?
N005 C006 C007 109.64(16) . . ?
C006 C007 C007 104.20(10) . 10_556 ?
C006 C007 H00A 110.9 . . ?
C006 C007 H00B 110.9 . . ?
C007 C007 H00A 110.9 10_556 . ?
C007 C007 H00B 110.9 10_556 . ?
H00A C007 H00B 108.9 . . ?


_olex2_exptl_crystal_mounting_method 'silicone grease on Kapton loop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v1828_0m-1_a
_database_code_depnum_ccdc_archive 'CCDC 2365917'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        'potassium tetrasuccinimidatoargentate(III)'
_chemical_formula_moiety         'C2 H2 Ag0.13 K0.13 N0.5 O, H O0.5'
_chemical_formula_sum            'C2 H3 Ag0.12 K0.12 N0.50 O1.50'
_chemical_formula_weight         76.42
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   11.554(4)
_cell_length_b                   11.554
_cell_length_c                   8.420(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1124.1(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.55
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0847 before and 0.0420 after correction. The Ratio of minimum to maximum transmission is 0.9067. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             620
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Crystallized from basic aqueous solution'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 1.001
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.001
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.005
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                960
_reflns_number_total             961
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0077(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0143
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+0.6121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0398
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Free rotating group:
 O5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag01 Ag 0.5000 0.5000 0.5000 0.01489(7) Uani 1 8 d S T P . .
K002 K 0.5000 0.5000 1.0000 0.04224(19) Uani 1 8 d S T P . .
N003 N 0.56048(11) 0.66181(10) 0.5000 0.0226(2) Uani 1 2 d S T P . .
O004 O 0.56958(11) 0.68584(9) 0.76958(12) 0.0456(3) Uani 1 1 d . . . . .
O5 O 0.64110(18) 0.85219(16) 1.0000 0.0554(4) Uani 1 2 d S T P . .
H5 H 0.6227 0.8112 0.9200 0.083 Uiso 1 1 d G . . . .
C006 C 0.58288(10) 0.72281(9) 0.63533(15) 0.0281(2) Uani 1 1 d . . . . .
C007 C 0.62618(12) 0.84180(10) 0.59053(17) 0.0357(3) Uani 1 1 d . . . . .
H00A H 0.7052 0.8550 0.6324 0.043 Uiso 1 1 calc R . . . .
H00B H 0.5741 0.9026 0.6324 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 N003 1.9960(12) . ?
Ag01 N003 1.9960(13) 11_566 ?
Ag01 N003 1.9960(12) 9_666 ?
Ag01 N003 1.9960(13) 3_655 ?
K002 O004 3.0035(12) 12_657 ?
K002 O004 3.0035(12) 11_567 ?
K002 O004 3.0035(12) 3_655 ?
K002 O004 3.0036(11) . ?
K002 O004 3.0035(11) 9_667 ?
K002 O004 3.0035(11) 10_557 ?
K002 O004 3.0035(11) 2_665 ?
K002 O004 3.0035(12) 4_565 ?
N003 C006 1.3646(13) 10_556 ?
N003 C006 1.3646(13) . ?
O004 C006 1.2182(16) . ?
O5 H5 0.8505 . ?
C006 C007 1.5109(16) . ?
C007 C007 1.525(3) 10_556 ?
C007 H00A 0.9900 . ?
C007 H00B 0.9900 . ?

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
N003 Ag01 N003 180.0 . 9_666 ?
N003 Ag01 N003 90.000(12) 9_666 3_655 ?
N003 Ag01 N003 90.001(12) . 3_655 ?
N003 Ag01 N003 89.999(12) . 11_566 ?
N003 Ag01 N003 90.000(12) 9_666 11_566 ?
N003 Ag01 N003 180.0 11_566 3_655 ?
O004 K002 O004 65.34(2) 12_657 9_667 ?
O004 K002 O004 180.0 12_657 4_565 ?
O004 K002 O004 80.47(5) 11_567 4_565 ?
O004 K002 O004 114.66(3) 11_567 . ?
O004 K002 O004 80.47(4) 2_665 9_667 ?
O004 K002 O004 180.0 9_667 . ?
O004 K002 O004 80.47(4) 10_557 . ?
O004 K002 O004 180.0 10_557 2_665 ?
O004 K002 O004 114.66(2) 12_657 . ?
O004 K002 O004 65.34(2) 10_557 11_567 ?
O004 K002 O004 65.34(3) 2_665 4_565 ?
O004 K002 O004 114.66(2) 2_665 11_567 ?
O004 K002 O004 99.53(5) 3_655 4_565 ?
O004 K002 O004 114.66(2) 10_557 3_655 ?
O004 K002 O004 99.53(4) 10_557 9_667 ?
O004 K002 O004 65.34(2) 2_665 3_655 ?
O004 K002 O004 114.66(3) 3_655 9_667 ?
O004 K002 O004 180.0 11_567 3_655 ?
O004 K002 O004 114.66(2) 4_565 9_667 ?
O004 K002 O004 65.34(3) 10_557 12_657 ?
O004 K002 O004 99.53(4) 2_665 . ?
O004 K002 O004 114.66(3) 2_665 12_657 ?
O004 K002 O004 65.34(3) 3_655 . ?
O004 K002 O004 99.53(5) 11_567 12_657 ?
O004 K002 O004 65.34(2) 4_565 . ?
O004 K002 O004 80.47(5) 3_655 12_657 ?
O004 K002 O004 114.66(3) 10_557 4_565 ?
O004 K002 O004 65.34(3) 11_567 9_667 ?
C006 N003 Ag01 123.38(6) . . ?
C006 N003 Ag01 123.38(6) 10_556 . ?
C006 N003 C006 113.24(13) 10_556 . ?
C006 O004 K002 152.11(8) . . ?
N003 C006 C007 108.92(11) . . ?
O004 C006 N003 124.74(10) . . ?
O004 C006 C007 126.34(11) . . ?
C006 C007 C007 104.46(7) . 10_556 ?
C006 C007 H00A 110.9 . . ?
C006 C007 H00B 110.9 . . ?
C007 C007 H00A 110.9 10_556 . ?
C007 C007 H00B 110.9 10_556 . ?
H00A C007 H00B 108.9 . . ?


_olex2_exptl_crystal_mounting_method 'silicone grease on kapton loop'
_olex2_submission_special_instructions 'No special instructions were received'
