# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_khj4
_database_code_depnum_ccdc_archive 'CCDC 2129206'
loop_
_audit_author_name
_audit_author_address
'Hee-Joon Kim'
;Kumoh National Institute of Technology
South Korea
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_audit_creation_date             2021-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C80 H32 Ag4 N16 O4 Sn2)'
_chemical_formula_sum            'C40 H16 Ag2 N8 O2 Sn'
_chemical_formula_weight         975.07
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ag -0.87744 1.09825 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sn -0.62110 1.42230 19.18890 19.10050 4.45850 2.46630 5.83030 0.50310 26.89090
83.95710 4.78210020065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_H-M_alt        'P m n a'
_space_group_name_Hall           '-P 2ac 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x+1/2,y,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x,y,z
7 x-1/2,-y,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      53
_cell_length_a                   19.8288(15)
_cell_length_b                   17.6770(14)
_cell_length_c                   8.5182(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2985.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2112
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.8512
_exptl_absorpt_correction_T_min  0.8086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.0845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             939.5404
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17461
_diffrn_reflns_theta_full        28.2905
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.15
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9684
_diffrn_measured_fraction_theta_max 0.9684
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omga scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1283
_reflns_number_total             3710
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       SAINT
_computing_data_collection       SAMRT
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.4586
_refine_diff_density_min         -1.6532
_refine_diff_density_rms         0.1472
_refine_ls_d_res_high            0.7498
_refine_ls_d_res_low             17.6770
_refine_ls_goodness_of_fit_ref   0.9239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      0.9239
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1015P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2111
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H1a(0.5) H1b(0.5)
3.a Rotating group:
 O1(H1a,H1b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sn1 Sn 0.5 0.5 0.5 0.0896(5) Uani 1.000000 4 S T P
Ag2 Ag 0.5 1.0 0.0 0.2663(17) Uani 1.000000 4 S T P
Ag3 Ag 0.0 0.5 0.5 0.1471(8) Uani 1.000000 4 S T P
O1 O 0.5 0.4411(5) 0.2935(7) 0.110(3) Uani 1.000000 2 S T P
H1a H 0.49346 0.4587(5) 0.1994(7) 0.165(4) Uiso 0.500000 1 GR . .
H1b H 0.50649 0.3929(5) 0.2800(7) 0.165(4) Uiso 0.500000 1 GR . .
N1 N 0.4256(2) 0.5728(4) 0.4144(6) 0.091(2) Uani 1.000000 1 . . .
N3 N 0.1097(4) 0.5 0.5 0.129(5) Uani 1.000000 2 S T P
C1 C 0.5 0.6699(7) 0.3090(12) 0.098(4) Uani 1.000000 2 S T P
C2 C 0.4366(3) 0.6396(5) 0.3413(8) 0.099(3) Uani 1.000000 1 . . .
C3 C 0.3715(4) 0.6727(5) 0.3065(9) 0.112(3) Uani 1.000000 1 . . .
H3 H 0.3641(4) 0.7190(5) 0.2525(9) 0.134(3) Uiso 1.000000 1 R . .
C4 C 0.3250(3) 0.6281(5) 0.3618(9) 0.108(3) Uani 1.000000 1 . . .
H4 H 0.2780(3) 0.6378(5) 0.3553(9) 0.130(3) Uiso 1.000000 1 R . .
C5 C 0.3542(3) 0.5620(5) 0.4343(7) 0.083(2) Uani 1.000000 1 . . .
C7 C 0.2469(3) 0.5 0.5 0.089(3) Uani 1.000000 2 S T P
C9 C 0.1416(3) 0.4466(7) 0.4281(8) 0.121(4) Uani 1.000000 1 . . .
N2 N 0.5 0.8931(12) 0.103(3) 0.235(10) Uani 1.000000 2 S T P
C13 C 0.5 0.8900(14) 0.243(3) 0.292(18) Uani 1.000000 2 S T P
C0aa C 0.5 0.7503(8) 0.0744(19) 0.136(5) Uiso 1.000000 2 S T P
C1aa C 0.5 0.8281(15) 0.008(3) 0.208(11) Uiso 1.000000 2 S T P
C31 C 0.2140(4) 0.4392(4) 0.4282(8) 0.081(2) Uiso 1.000000 1 . . .
C10 C 0.3257(5) 0.5 0.5 0.070(2) Uiso 1.000000 2 S T P
C2aa C 0.5 0.7489(8) 0.2403(15) 0.114(4) Uiso 1.000000 2 S T P
C11 C 0.5 0.8215(15) 0.317(3) 0.231(9) Uiso 1.000000 2 S T P
H9 H 0.115(3) 0.400(3) 0.385(7) 0.077(18) Uiso 1.000000 1 . . .


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
Sn1 O1 2.043(8) . ?
Sn1 O1 2.043(8) 2_566 ?
Sn1 N1 2.089(5) 6_655 ?
Sn1 N1 2.089(5) 5_666 ?
Sn1 N1 2.089(5) . ?
Sn1 N1 2.089(5) 2_566 ?
Ag2 N2 2.083(15) . ?
Ag2 N2 2.083(15) 2_575 ?
Ag3 N3 2.175(8) . ?
Ag3 N3 2.175(8) 5_566 ?
N1 C2 1.351(9) . ?
N1 C5 1.439(7) . ?
N3 C9 1.290(10) . ?
N3 C9 1.290(10) 2_566 ?
C1 C2 1.395(8) . ?
C1 C2 1.395(8) 6_655 ?
C1 C2aa 1.513(15) . ?
C2 C3 1.447(8) . ?
C3 C4 1.301(10) . ?
C4 C5 1.442(9) . ?
C5 C10 1.355(8) . ?
C7 C31 1.398(7) 2_566 ?
C7 C31 1.398(7) . ?
C7 C10 1.561(12) . ?
C9 C31 1.441(9) . ?
N2 C13 1.19(3) . ?
N2 C1aa 1.41(3) . ?
C13 C11 1.37(3) . ?
C0aa C1aa 1.49(2) . ?
C0aa C2aa 1.413(16) . ?
C2aa C11 1.44(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 O1 180.0 2_566 . ?
N1 Sn1 O1 90.8(2) 2_566 2_566 ?
N1 Sn1 O1 90.8(2) 6_655 . ?
N1 Sn1 O1 90.8(2) . . ?
N1 Sn1 O1 90.8(2) 5_666 2_566 ?
N1 Sn1 O1 89.2(2) . 2_566 ?
N1 Sn1 O1 89.2(2) 6_655 2_566 ?
N1 Sn1 O1 89.2(2) 2_566 . ?
N1 Sn1 O1 89.2(2) 5_666 . ?
N1 Sn1 N1 89.8(3) 5_666 2_566 ?
N1 Sn1 N1 180.0 5_666 . ?
N1 Sn1 N1 180.0 6_655 2_566 ?
N1 Sn1 N1 90.2(3) 6_655 5_666 ?
N1 Sn1 N1 90.2(3) 2_566 . ?
N1 Sn1 N1 89.8(3) 6_655 . ?
N2 Ag2 N2 180.0 2_575 . ?
N3 Ag3 N3 180.0 5_566 . ?
O1 H1a Ag3 167.25(5) . 3 ?
C2 N1 Sn1 125.8(4) . . ?
C5 N1 Sn1 124.9(5) . . ?
C5 N1 C2 109.1(5) . . ?
C9 N3 Ag3 119.4(5) . . ?
C9 N3 Ag3 119.4(5) 2_566 . ?
C9 N3 C9 121.2(10) 2_566 . ?
C2 C1 C2 128.8(11) 6_655 . ?
C2aa C1 C2 115.5(5) . . ?
C2aa C1 C2 115.5(5) . 6_655 ?
C1 C2 N1 124.8(7) . . ?
C3 C2 N1 107.7(6) . . ?
C3 C2 C1 127.4(8) . . ?
C4 C3 C2 108.2(7) . . ?
C5 C4 C3 111.2(6) . . ?
C4 C5 N1 103.7(6) . . ?
C10 C5 N1 124.5(7) . . ?
C10 C5 C4 131.7(6) . . ?
C31 C7 C31 124.3(8) 2_566 . ?
C10 C7 C31 117.8(4) . . ?
C10 C7 C31 117.8(4) . 2_566 ?
C31 C9 N3 123.7(9) . . ?
C13 N2 Ag2 118(2) . . ?
C1aa N2 Ag2 119.9(18) . . ?
C1aa N2 C13 123(2) . . ?
C11 C13 N2 120(3) . . ?
C2aa C0aa C1aa 113.5(15) . . ?
C0aa C1aa N2 122.3(19) . . ?
C9 C31 C7 113.3(7) . . ?
C5 C10 C5 130.6(9) 2_566 . ?
C7 C10 C5 114.7(5) . . ?
C7 C10 C5 114.7(5) . 2_566 ?
C0aa C2aa C1 113.8(12) . . ?
C11 C2aa C1 130.2(16) . . ?
C11 C2aa C0aa 116.0(16) . . ?
C2aa C11 C13 125(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.304 0.000 -0.586 1575.9 95.7 Water


_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_sad
_database_code_depnum_ccdc_archive 'CCDC 2129207'
loop_
_audit_author_name
_audit_author_address
'Hee-Joon Kim'
;Kumoh National Institute of Technology
South Korea
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_audit_creation_date             2021-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'0.25(C208 H128 Ag8 N40 O16 Sn4), 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C58 H38 Ag2 F6 N12 O10 S2 Sn'
_chemical_formula_weight         1575.59
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Ag -0.89710 1.10150 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
F 0.01710 0.01030 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00610 0.00330 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
S 0.12460 0.12340 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Sn -0.65370 1.42460 19.18890 19.10050 4.45850 2.46630 5.83030 0.50310 26.89090
83.95710 4.78210020065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   17.616(3)
_cell_length_b                   24.301(4)
_cell_length_c                   19.874(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.578(3)
_cell_angle_gamma                90
_cell_volume                     8064(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2112
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.2976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3112.6254
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23719
_diffrn_reflns_theta_full        28.2902
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.6
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.99375
_diffrn_measured_fraction_theta_max 0.99375
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                5976
_reflns_number_total             9377
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         8.1412
_refine_diff_density_min         -7.7329
_refine_diff_density_rms         0.1986
_refine_ls_d_res_high            0.7498
_refine_ls_d_res_low             9.9389
_refine_ls_goodness_of_fit_ref   1.2774
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     410
_refine_ls_number_reflns         9377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0910
_refine_ls_restrained_S_all      1.2774
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2826
_refine_ls_wR_factor_ref         0.3422
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C7(H7), C2(H2), C3(H3), C12(H12), C13(H13),
 C17(H17), C18(H18), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C2A(H2Aa,H2Ab,H2Ac)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 1.0 0.63454(4) 0.75 0.0692(3) Uani 1.000000 2 S T P
Ag2 Ag 1.0 0.20202(4) 0.25 0.0667(3) Uani 1.000000 2 S T P
O1 O 0.8781(3) 0.21689(18) 0.7327(3) 0.0512(12) Uani 1.000000 1 . . .
O2 O 0.8231(4) 0.2020(3) 0.6162(3) 0.092(2) Uani 1.000000 1 . . .
N1 N 0.9959(3) 0.1569(2) 0.6755(3) 0.0430(12) Uani 1.000000 1 . . .
N2 N 0.9949(3) 0.27860(19) 0.6753(3) 0.0393(11) Uani 1.000000 1 . . .
N3 N 1.0001(5) 0.2144(2) 0.3604(3) 0.0587(17) Uani 1.000000 1 . . .
N4 N 1.0 0.5378(3) 0.75 0.052(2) Uani 1.000000 2 S T P
N5 N 1.0 -0.1033(4) 0.75 0.071(3) Uani 1.000000 2 S T P
N6 N 1.1061(4) 0.6585(3) 0.7210(4) 0.0622(16) Uani 1.000000 1 . . .
C1 C 0.9981(5) 0.1014(3) 0.6867(3) 0.0498(16) Uani 1.000000 1 . . .
C2 C 1.0027(6) 0.0742(3) 0.6237(4) 0.068(2) Uani 1.000000 1 . . .
C3 C 1.0031(6) 0.1150(3) 0.5756(4) 0.072(2) Uani 1.000000 1 . . .
C4 C 0.9984(4) 0.1665(3) 0.6072(3) 0.0485(15) Uani 1.000000 1 . . .
C5 C 0.9959(4) 0.2177(3) 0.5749(3) 0.0460(15) Uani 1.000000 1 . . .
C6 C 0.9968(4) 0.2171(3) 0.4993(3) 0.0507(18) Uani 1.000000 1 . . .
C7 C 0.9333(5) 0.1966(4) 0.4462(4) 0.065(2) Uani 1.000000 1 . . .
C8 C 0.9370(5) 0.1948(4) 0.3783(4) 0.069(2) Uani 1.000000 1 . . .
C9 C 1.0605(6) 0.2350(4) 0.4126(5) 0.071(2) Uani 1.000000 1 . . .
C10 C 1.0600(5) 0.2386(4) 0.4809(4) 0.067(2) Uani 1.000000 1 . . .
C11 C 0.9938(4) 0.2697(3) 0.6064(3) 0.0428(14) Uani 1.000000 1 . . .
C12 C 0.9909(5) 0.3212(3) 0.5722(4) 0.0558(18) Uani 1.000000 1 . . .
C13 C 0.9917(5) 0.3621(3) 0.6205(3) 0.0517(17) Uani 1.000000 1 . . .
C14 C 0.9940(4) 0.3346(3) 0.6862(3) 0.0410(13) Uani 1.000000 1 . . .
C16 C 1.0 0.4228(3) 0.75 0.0363(18) Uani 1.000000 2 S T P
C17 C 0.9321(5) 0.4510(3) 0.7154(4) 0.063(2) Uani 1.000000 1 . . .
C18 C 0.9347(5) 0.5085(3) 0.7168(6) 0.072(3) Uani 1.000000 1 . . .
C19 C 1.0 0.0716(5) 0.75 0.062(3) Uani 1.000000 2 S T P
C20 C 1.0 0.0138(4) 0.75 0.058(3) Uani 1.000000 2 S T P
C21 C 0.9351(6) -0.0152(4) 0.7092(6) 0.085(3) Uani 1.000000 1 . . .
C22 C 0.9380(7) -0.0726(3) 0.7103(6) 0.089(4) Uani 1.000000 1 . . .
C23 C 0.8198(4) 0.2031(3) 0.6759(5) 0.0556(18) Uani 1.000000 1 . . .
C24 C 0.7450(4) 0.1876(3) 0.6915(4) 0.0473(15) Uani 1.000000 1 . . .
C25 C 0.6733(4) 0.1804(4) 0.6378(4) 0.070(2) Uani 1.000000 1 . . .
C26 C 1.1050(4) 0.6650(4) 0.6545(5) 0.072(2) Uani 1.000000 1 . . .
C27 C 0.6759(5) 0.1649(4) 0.7724(5) 0.081(3) Uani 1.000000 1 . . .
C28 C 0.7455(5) 0.1788(4) 0.7598(5) 0.077(3) Uani 1.000000 1 . . .
S1 S 1.1377(2) 0.40250(16) 0.45902(15) 0.1121(11) Uani 1.000000 1 . . .
O1T O 1.1014(5) 0.3723(4) 0.3966(4) 0.118(3) Uani 1.000000 1 . . .
O2T O 1.1088(8) 0.3923(5) 0.5149(5) 0.168(4) Uani 1.000000 1 . . .
O3T O 1.1523(8) 0.4602(5) 0.4492(5) 0.195(6) Uani 1.000000 1 . . .
F1T F 1.2324(7) 0.3187(6) 0.5032(8) 0.229(6) Uani 1.000000 1 . . .
F2T F 1.2758(6) 0.3760(7) 0.4453(7) 0.240(7) Uani 1.000000 1 . . .
F3T F 1.2817(8) 0.3958(7) 0.5485(6) 0.268(8) Uani 1.000000 1 . . .
C1T C 1.2371(12) 0.3734(11) 0.4928(10) 0.177(10) Uani 1.000000 1 . . .
N1A N 0.8311(8) 0.1968(5) 0.1951(6) 0.112(3) Uani 1.000000 1 . . .
C1A C 0.7731(7) 0.1824(6) 0.1938(6) 0.101(4) Uani 1.000000 1 . . .
C2A C 0.6969(8) 0.1638(8) 0.1919(10) 0.186(9) Uani 1.000000 1 . . .
Sn4 Sn 1.0 0.21797(2) 0.75 0.0356(2) Uiso 1.000000 2 S T P
C1aa C 1.0 0.3615(5) 0.75 0.061(3) Uiso 1.000000 2 S T P
H8 H 0.8938(5) 0.1792(4) 0.3425(4) 0.082(3) Uiso 1.000000 1 R . .
H9 H 1.1058(6) 0.2477(4) 0.4021(5) 0.085(3) Uiso 1.000000 1 R . .
H10 H 1.1027(5) 0.2557(4) 0.5156(4) 0.081(2) Uiso 1.000000 1 R . .
H7 H 0.8875(5) 0.1839(4) 0.4560(4) 0.077(2) Uiso 1.000000 1 R . .
H2 H 1.0049(6) 0.0360(3) 0.6168(4) 0.081(3) Uiso 1.000000 1 R . .
H3 H 1.0060(6) 0.1095(3) 0.5297(4) 0.086(3) Uiso 1.000000 1 R . .
H12 H 0.9888(5) 0.3266(3) 0.5248(4) 0.067(2) Uiso 1.000000 1 R . .
H13 H 0.9909(5) 0.4002(3) 0.6125(3) 0.062(2) Uiso 1.000000 1 R . .
H17 H 0.8845(5) 0.4323(3) 0.6912(4) 0.075(2) Uiso 1.000000 1 R . .
H18 H 0.8875(5) 0.5278(3) 0.6929(6) 0.086(3) Uiso 1.000000 1 R . .
H21 H 0.8892(6) 0.0033(4) 0.6807(6) 0.103(4) Uiso 1.000000 1 R . .
H22 H 0.8930(7) -0.0915(3) 0.6810(6) 0.106(4) Uiso 1.000000 1 R . .
H25 H 0.6704(4) 0.1858(4) 0.5902(4) 0.084(3) Uiso 1.000000 1 R . .
H26 H 1.0569(4) 0.6590(4) 0.6174(5) 0.086(3) Uiso 1.000000 1 R . .
H27 H 0.6774(5) 0.1596(4) 0.8196(5) 0.098(3) Uiso 1.000000 1 R . .
H28 H 0.7934(5) 0.1824(4) 0.7978(5) 0.092(3) Uiso 1.000000 1 R . .
H2Aa H 0.660(2) 0.169(6) 0.144(2) 0.280(13) Uiso 1.000000 1 GR . .
H2Ab H 0.700(2) 0.1251(19) 0.205(9) 0.280(13) Uiso 1.000000 1 GR . .
H2Ac H 0.679(4) 0.185(5) 0.225(6) 0.280(13) Uiso 1.000000 1 GR . .


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 N4 2.352(8) . ?
Ag1 N6 2.202(6) . ?
Ag1 N6 2.202(6) 2_756 ?
Ag2 N3 2.215(6) . ?
Ag2 N3 2.215(6) 2_755 ?
Ag2 N5 2.399(9) 3_756 ?
O1 C23 1.305(9) . ?
O1 Sn4 2.064(5) 2_756 ?
O2 C23 1.208(9) . ?
N1 C1 1.367(8) . ?
N1 C4 1.393(8) . ?
N1 Sn4 2.080(5) 2_756 ?
N2 C11 1.380(8) . ?
N2 C14 1.379(7) . ?
N2 Sn4 2.073(5) 2_756 ?
N3 C8 1.356(11) . ?
N3 C9 1.326(11) . ?
N4 C18 1.334(10) 2_756 ?
N4 C18 1.334(10) . ?
N5 C22 1.350(11) . ?
N5 C22 1.350(11) 2_756 ?
N6 C26 1.326(11) . ?
N6 C27 1.334(10) 5 ?
C1 C2 1.439(9) . ?
C1 C19 1.443(9) 2_756 ?
C2 C3 1.380(11) . ?
C3 C4 1.415(10) . ?
C4 C5 1.393(9) . ?
C5 C6 1.508(8) . ?
C5 C11 1.416(9) . ?
C6 C7 1.364(10) . ?
C6 C10 1.381(10) . ?
C7 C8 1.372(9) . ?
C9 C10 1.363(11) . ?
C11 C12 1.417(9) . ?
C12 C13 1.377(10) . ?
C13 C14 1.455(9) . ?
C14 C1aa 1.401(8) 2_756 ?
C16 C17 1.360(8) . ?
C16 C17 1.360(8) 2_756 ?
C16 C1aa 1.490(14) . ?
C17 C18 1.399(10) . ?
C19 C20 1.403(15) . ?
C20 C21 1.369(10) . ?
C20 C21 1.369(10) 2_756 ?
C21 C22 1.396(11) . ?
C23 C24 1.495(9) . ?
C24 C25 1.381(9) . ?
C24 C28 1.371(10) . ?
C25 C26 1.397(11) 5_445 ?
C27 C28 1.369(11) . ?
S1 O1T 1.409(8) . ?
S1 O2T 1.383(9) . ?
S1 O3T 1.451(11) . ?
S1 C1T 1.81(2) . ?
F1T C1T 1.35(2) . ?
F2T C1T 1.33(2) . ?
F3T C1T 1.26(2) . ?
N1A C1A 1.073(14) . ?
C1A C2A 1.405(17) . ?

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
N6 Ag1 N4 105.36(17) 2_756 . ?
N6 Ag1 N4 105.36(17) . . ?
N6 Ag1 N6 149.3(3) . 2_756 ?
N3 Ag2 N3 164.4(3) 2_755 . ?
N5 Ag2 N3 97.78(14) 3_756 . ?
N5 Ag2 N3 97.78(14) 3_756 2_755 ?
Sn4 O1 C23 129.6(5) 2_756 . ?
C4 N1 C1 108.3(5) . . ?
Sn4 N1 C1 126.6(4) 2_756 . ?
Sn4 N1 C4 124.8(4) 2_756 . ?
C14 N2 C11 108.2(5) . . ?
Sn4 N2 C11 125.6(4) 2_756 . ?
Sn4 N2 C14 126.1(4) 2_756 . ?
C8 N3 Ag2 118.1(5) . . ?
C9 N3 Ag2 125.0(6) . . ?
C9 N3 C8 116.6(7) . . ?
C18 N4 Ag1 122.2(4) 2_756 . ?
C18 N4 Ag1 122.2(4) . . ?
C18 N4 C18 115.6(9) 2_756 . ?
C22 N5 Ag2 123.5(5) 2_756 3_756 ?
C22 N5 Ag2 123.5(5) . 3_756 ?
C22 N5 C22 112.9(10) 2_756 . ?
C26 N6 Ag1 123.3(5) . 2_756 ?
C27 N6 Ag1 118.9(6) 5 2_756 ?
C27 N6 C26 117.8(7) 5 . ?
C2 C1 N1 108.7(6) . . ?
C19 C1 N1 128.9(7) 2_756 . ?
C19 C1 C2 122.4(7) 2_756 . ?
C3 C2 C1 106.7(6) . . ?
C4 C3 C2 108.3(6) . . ?
C3 C4 N1 108.0(6) . . ?
C5 C4 N1 126.3(6) . . ?
C5 C4 C3 125.7(6) . . ?
C6 C5 C4 116.1(5) . . ?
C11 C5 C4 126.5(6) . . ?
C11 C5 C6 117.4(6) . . ?
C7 C6 C5 120.6(6) . . ?
C10 C6 C5 121.6(6) . . ?
C10 C6 C7 117.7(6) . . ?
C8 C7 C6 119.2(7) . . ?
C7 C8 N3 123.1(7) . . ?
C10 C9 N3 123.1(8) . . ?
C9 C10 C6 120.0(7) . . ?
C5 C11 N2 125.8(6) . . ?
C12 C11 N2 108.9(6) . . ?
C12 C11 C5 125.3(6) . . ?
C13 C12 C11 108.2(6) . . ?
C14 C13 C12 106.6(6) . . ?
C13 C14 N2 108.1(5) . . ?
C1aa C14 N2 126.9(7) 2_756 . ?
C1aa C14 C13 124.8(7) 2_756 . ?
C17 C16 C17 119.5(9) . 2_756 ?
C1aa C16 C17 120.2(4) . . ?
C1aa C16 C17 120.2(4) . 2_756 ?
C18 C17 C16 118.4(7) . 2_756 ?
C17 C18 N4 124.1(7) . . ?
C1 C19 C1 119.8(10) . 2_756 ?
C20 C19 C1 120.1(5) . 2_756 ?
C20 C19 C1 120.1(5) . . ?
C21 C20 C19 121.0(5) 2_756 . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 C21 117.9(11) 2_756 . ?
C22 C21 C20 119.1(9) . . ?
C21 C22 N5 125.5(9) . . ?
O2 C23 O1 125.8(7) . . ?
C24 C23 O1 112.8(7) . . ?
C24 C23 O2 121.3(7) . . ?
C25 C24 C23 121.4(7) . . ?
C28 C24 C23 121.0(6) . . ?
C28 C24 C25 117.5(6) . . ?
C26 C25 C24 119.7(7) 5_445 . ?
C25 C26 N6 121.9(7) 5 . ?
C28 C27 N6 123.4(8) . 5_445 ?
C27 C28 C24 119.6(7) . . ?
O2T S1 O1T 115.8(7) . . ?
O3T S1 O1T 115.9(6) . . ?
O3T S1 O2T 114.0(7) . . ?
C1T S1 O1T 103.7(9) . . ?
C1T S1 O2T 101.1(8) . . ?
C1T S1 O3T 103.6(9) . . ?
F1T C1T S1 110.0(12) . . ?
F2T C1T S1 111.9(13) . . ?
F2T C1T F1T 103(2) . . ?
F3T C1T S1 115(2) . . ?
F3T C1T F1T 110.0(17) . . ?
F3T C1T F2T 106.5(15) . . ?
C2A C1A N1A 179.6(17) . . ?
O1 Sn4 O1 178.5(2) . 2_756 ?
N1 Sn4 O1 84.7(2) . 2_756 ?
N1 Sn4 O1 84.7(2) 2_756 . ?
N1 Sn4 O1 94.2(2) . . ?
N1 Sn4 O1 94.2(2) 2_756 2_756 ?
N1 Sn4 N1 89.0(3) . 2_756 ?
N2 Sn4 O1 94.9(2) 2_756 2_756 ?
N2 Sn4 O1 86.2(2) . 2_756 ?
N2 Sn4 O1 86.2(2) 2_756 . ?
N2 Sn4 O1 94.9(2) . . ?
N2 Sn4 N1 90.8(2) 2_756 2_756 ?
N2 Sn4 N1 179.53(19) 2_756 . ?
N2 Sn4 N1 179.53(19) . 2_756 ?
N2 Sn4 N1 90.8(2) . . ?
N2 Sn4 N2 89.4(3) . 2_756 ?
C14 C1aa C14 124.4(10) . 2_756 ?
C16 C1aa C14 117.8(5) . 2_756 ?
C16 C1aa C14 117.8(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.570 -0.855 -0.714 2768.4 342.6 Water


_olex2_submission_special_instructions 'No special instructions were received'
