# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2069295'
loop_
_audit_author_name
_audit_author_address
'Feng Leng'
;Jilin University
China
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 Ag3 I6 N5 O2'
_chemical_formula_weight         1435.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3448(6)
_cell_length_b                   11.6706(6)
_cell_length_c                   12.9045(7)
_cell_angle_alpha                114.425(2)
_cell_angle_beta                 93.168(2)
_cell_angle_gamma                91.062(2)
_cell_volume                     1551.66(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    7.869
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17263
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         25.40
_reflns_number_total             5378
_reflns_number_gt                5227
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0527P)²+9.3353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5378
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.49599(7) 0.83080(7) 0.48826(6) 0.0521(2) Uani 1 1 d . . .
Ag2 Ag 0.30895(7) 0.33759(9) 0.21664(7) 0.0625(2) Uani 1 1 d . . .
Ag3 Ag 0.44574(7) 0.44366(7) 0.06974(7) 0.0523(2) Uani 1 1 d . . .
I1 I 0.39173(4) 0.61384(4) 0.30070(4) 0.03477(15) Uani 1 1 d . . .
I2 I 0.53630(5) 0.76145(6) 0.66678(5) 0.04388(16) Uani 1 1 d . . .
I3 I 0.66428(4) 0.96239(5) 0.41920(4) 0.03565(15) Uani 1 1 d . . .
I4 I 0.38906(5) 0.18673(5) -0.00004(5) 0.04487(16) Uani 1 1 d . . .
I5 I 0.06941(4) 0.36873(5) 0.23372(4) 0.03787(15) Uani 1 1 d . . .
I6 I 0.69857(4) 0.47999(5) 0.08021(4) 0.03724(15) Uani 1 1 d . . .
O1 O 0.0073(5) 0.1359(6) 0.4872(4) 0.0408(13) Uani 1 1 d . . .
O2 O -0.1224(5) 0.0252(5) 0.0954(4) 0.0388(12) Uani 1 1 d . . .
N1 N 0.0783(6) 0.2648(6) 0.9187(5) 0.0368(14) Uani 1 1 d . . .
H1A H 0.1150 0.2669 0.9796 0.044 Uiso 1 1 calc R . .
N2 N -0.2318(6) -0.0002(7) -0.3061(5) 0.0394(15) Uani 1 1 d . . .
H2A H -0.2250 -0.0247 -0.3781 0.047 Uiso 1 1 calc R . .
N3 N -0.2468(5) 0.3901(5) 0.3899(5) 0.0273(11) Uani 1 1 d . . .
N4 N -0.0995(5) 0.2652(6) 0.6333(5) 0.0298(12) Uani 1 1 d . . .
H4A H -0.1621 0.3080 0.6464 0.036 Uiso 1 1 calc R . .
N5 N -0.2567(6) 0.1353(6) 0.0404(5) 0.0347(14) Uani 1 1 d . . .
H5A H -0.3098 0.1897 0.0662 0.042 Uiso 1 1 calc R . .
C1 C -0.2533(6) 0.3100(7) 0.2784(6) 0.0292(14) Uani 1 1 d . . .
H1B H -0.2921 0.3333 0.2252 0.035 Uiso 1 1 calc R . .
C2 C -0.2041(5) 0.1958(6) 0.2426(5) 0.0239(12) Uani 1 1 d . . .
C3 C -0.1484(6) 0.1614(6) 0.3242(6) 0.0253(13) Uani 1 1 d . . .
H3A H -0.1147 0.0834 0.3020 0.030 Uiso 1 1 calc R . .
C4 C -0.1436(5) 0.2441(6) 0.4378(5) 0.0244(13) Uani 1 1 d . . .
C5 C -0.1920(6) 0.3598(6) 0.4694(5) 0.0261(13) Uani 1 1 d . . .
H5B H -0.1867 0.4170 0.5456 0.031 Uiso 1 1 calc R . .
C6 C -0.2982(7) 0.5161(7) 0.4226(7) 0.0379(17) Uani 1 1 d . . .
H6A H -0.3363 0.5388 0.4935 0.045 Uiso 1 1 calc R . .
H6B H -0.3579 0.5119 0.3642 0.045 Uiso 1 1 calc R . .
C7 C -0.2053(10) 0.6146(8) 0.4370(10) 0.060(3) Uani 1 1 d . . .
H7A H -0.2408 0.6946 0.4581 0.090 Uiso 1 1 calc R . .
H7B H -0.1686 0.5930 0.3665 0.090 Uiso 1 1 calc R . .
H7C H -0.1469 0.6198 0.4956 0.090 Uiso 1 1 calc R . .
C8 C -0.0710(6) 0.2088(7) 0.5217(6) 0.0284(14) Uani 1 1 d . . .
C9 C -0.1903(6) 0.1085(6) 0.1193(5) 0.0263(13) Uani 1 1 d . . .
C10 C 0.1255(8) 0.2052(8) 0.8189(7) 0.0424(18) Uani 1 1 d . . .
H10A H 0.1970 0.1666 0.8161 0.051 Uiso 1 1 calc R . .
C11 C 0.0694(7) 0.2006(8) 0.7205(6) 0.0358(16) Uani 1 1 d . . .
H11A H 0.1018 0.1585 0.6507 0.043 Uiso 1 1 calc R . .
C12 C -0.0377(6) 0.2603(6) 0.7269(6) 0.0271(13) Uani 1 1 d . . .
C13 C -0.0837(7) 0.3236(8) 0.8334(6) 0.0357(16) Uani 1 1 d . . .
H13A H -0.1534 0.3661 0.8403 0.043 Uiso 1 1 calc R . .
C14 C -0.0235(7) 0.3210(8) 0.9268(6) 0.0397(17) Uani 1 1 d . . .
H14A H -0.0544 0.3595 0.9977 0.048 Uiso 1 1 calc R . .
C15 C -0.1598(8) -0.0462(8) -0.2478(7) 0.0415(18) Uani 1 1 d . . .
H15A H -0.1063 -0.1060 -0.2862 0.050 Uiso 1 1 calc R . .
C16 C -0.1645(7) -0.0061(8) -0.1327(6) 0.0351(16) Uani 1 1 d . . .
H16A H -0.1142 -0.0377 -0.0924 0.042 Uiso 1 1 calc R . .
C17 C -0.2468(6) 0.0838(6) -0.0757(6) 0.0269(13) Uani 1 1 d . . .
C18 C -0.3210(7) 0.1262(8) -0.1423(7) 0.0387(17) Uani 1 1 d . . .
H18A H -0.3762 0.1855 -0.1073 0.046 Uiso 1 1 calc R . .
C19 C -0.3133(8) 0.0818(8) -0.2568(7) 0.0412(18) Uani 1 1 d . . .
H19B H -0.3644 0.1085 -0.3003 0.049 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
Ag1 I2 2.7587(9) . ?
Ag1 I3 2.8300(9) . ?
Ag1 I1 2.8588(9) . ?
Ag1 I3 2.9285(9) 2_676 ?
Ag2 I5 2.7572(9) . ?
Ag2 I2 2.8113(9) 2_666 ?
Ag2 I4 2.8308(10) . ?
Ag2 I1 3.0554(11) . ?
Ag2 Ag3 3.1191(11) . ?
Ag3 I4 2.8013(9) . ?
Ag3 I6 2.8792(9) . ?
Ag3 I6 2.8894(9) 2_665 ?
Ag3 I1 2.9248(9) . ?
Ag3 Ag3 2.9372(14) 2_665 ?
I2 Ag2 2.8113(10) 2_666 ?
I3 Ag1 2.9285(9) 2_676 ?
I6 Ag3 2.8894(9) 2_665 ?
O1 C8 1.212(9) . ?
O2 C9 1.199(9) . ?
N1 C14 1.326(11) . ?
N1 C10 1.333(11) . ?
N2 C19 1.330(11) . ?
N2 C15 1.344(11) . ?
N3 C5 1.342(9) . ?
N3 C1 1.351(9) . ?
N3 C6 1.492(9) . ?
N4 C8 1.374(9) . ?
N4 C12 1.384(9) . ?
N5 C9 1.375(9) . ?
N5 C17 1.376(9) . ?
C1 C2 1.359(10) . ?
C2 C3 1.398(9) . ?
C2 C9 1.512(9) . ?
C3 C4 1.380(9) . ?
C4 C5 1.374(9) . ?
C4 C8 1.518(9) . ?
C6 C7 1.492(13) . ?
C10 C11 1.368(11) . ?
C11 C12 1.402(10) . ?
C12 C13 1.400(9) . ?
C13 C14 1.363(11) . ?
C15 C16 1.364(10) . ?
C16 C17 1.410(10) . ?
C17 C18 1.406(10) . ?
C18 C19 1.357(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Ag1 I3 124.20(3) . . ?
I2 Ag1 I1 106.58(3) . . ?
I3 Ag1 I1 112.27(3) . . ?
I2 Ag1 I3 102.73(3) . 2_676 ?
I3 Ag1 I3 96.56(2) . 2_676 ?
I1 Ag1 I3 113.83(3) . 2_676 ?
I5 Ag2 I2 128.69(3) . 2_666 ?
I5 Ag2 I4 118.06(3) . . ?
I2 Ag2 I4 93.92(3) 2_666 . ?
I5 Ag2 I1 98.81(3) . . ?
I2 Ag2 I1 104.85(3) 2_666 . ?
I4 Ag2 I1 112.22(3) . . ?
I5 Ag2 Ag3 119.73(3) . . ?
I2 Ag2 Ag3 111.31(3) 2_666 . ?
I4 Ag2 Ag3 55.92(2) . . ?
I1 Ag2 Ag3 56.54(2) . . ?
I4 Ag3 I6 108.81(3) . . ?
I4 Ag3 I6 105.58(3) . 2_665 ?
I6 Ag3 I6 118.78(3) . 2_665 ?
I4 Ag3 I1 117.20(3) . . ?
I6 Ag3 I1 101.75(3) . . ?
I6 Ag3 I1 105.29(3) 2_665 . ?
I4 Ag3 Ag3 125.47(4) . 2_665 ?
I6 Ag3 Ag3 59.56(3) . 2_665 ?
I6 Ag3 Ag3 59.22(3) 2_665 2_665 ?
I1 Ag3 Ag3 117.33(4) . 2_665 ?
I4 Ag3 Ag2 56.82(2) . . ?
I6 Ag3 Ag2 125.34(3) . . ?
I6 Ag3 Ag2 115.82(3) 2_665 . ?
I1 Ag3 Ag2 60.63(2) . . ?
Ag3 Ag3 Ag2 174.54(5) 2_665 . ?
Ag1 I1 Ag3 138.70(3) . . ?
Ag1 I1 Ag2 145.82(3) . . ?
Ag3 I1 Ag2 62.83(2) . . ?
Ag1 I2 Ag2 148.09(3) . 2_666 ?
Ag1 I3 Ag1 83.44(2) . 2_676 ?
Ag3 I4 Ag2 67.26(3) . . ?
Ag3 I6 Ag3 61.22(3) . 2_665 ?
C14 N1 C10 122.0(7) . . ?
C19 N2 C15 122.5(7) . . ?
C5 N3 C1 121.3(6) . . ?
C5 N3 C6 120.4(6) . . ?
C1 N3 C6 118.3(6) . . ?
C8 N4 C12 126.7(6) . . ?
C9 N5 C17 126.7(6) . . ?
N3 C1 C2 121.1(6) . . ?
C1 C2 C3 118.6(6) . . ?
C1 C2 C9 124.9(6) . . ?
C3 C2 C9 116.0(6) . . ?
C4 C3 C2 119.4(6) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 C8 122.2(6) . . ?
C3 C4 C8 117.5(6) . . ?
N3 C5 C4 119.8(6) . . ?
N3 C6 C7 111.2(7) . . ?
O1 C8 N4 125.0(6) . . ?
O1 C8 C4 119.0(6) . . ?
N4 C8 C4 116.0(6) . . ?
O2 C9 N5 124.2(6) . . ?
O2 C9 C2 120.5(6) . . ?
N5 C9 C2 115.3(6) . . ?
N1 C10 C11 120.4(7) . . ?
C10 C11 C12 118.8(7) . . ?
N4 C12 C13 117.3(6) . . ?
N4 C12 C11 123.5(6) . . ?
C13 C12 C11 119.2(6) . . ?
C14 C13 C12 118.1(7) . . ?
N1 C14 C13 121.5(7) . . ?
N2 C15 C16 120.7(7) . . ?
C15 C16 C17 119.0(7) . . ?
N5 C17 C18 118.2(6) . . ?
N5 C17 C16 124.5(6) . . ?
C18 C17 C16 117.3(6) . . ?
C19 C18 C17 121.0(7) . . ?
N2 C19 C18 119.4(7) . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         1.869
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.191
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2071191'
loop_
_audit_author_name
_audit_author_address
'Feng Leng'
;Jilin University
China
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28 Cu3 I6 N5 O2'
_chemical_formula_weight         1358.55

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   19.4682(7)
_cell_length_b                   22.7439(7)
_cell_length_c                   8.0177(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3550.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2488
_exptl_absorpt_coefficient_mu    7.027
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18231
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3270
_reflns_number_gt                3059
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1023P)²+12.9076P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3270
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44233(7) 0.16430(6) 0.4510(2) 0.0741(4) Uani 1 1 d . . .
Cu2 Cu 0.52528(10) 0.2500 0.4156(3) 0.0674(5) Uani 1 2 d S . .
I1 I 0.35615(3) 0.08639(2) 0.38010(8) 0.0566(2) Uani 1 1 d . . .
I2 I 0.40487(4) 0.2500 0.65985(8) 0.0500(2) Uani 1 2 d S . .
I3 I 0.57897(3) 0.14993(2) 0.46379(7) 0.0472(2) Uani 1 1 d . . .
I4 I 0.44549(3) 0.2500 0.14841(7) 0.0383(2) Uani 1 2 d S . .
N1 N -0.1195(4) 0.0436(3) 0.6377(9) 0.0560(18) Uani 1 1 d . . .
N2 N 0.2139(4) 0.2500 0.3793(10) 0.0386(18) Uani 1 2 d S . .
N3 N 0.0309(3) 0.1356(3) 0.5802(8) 0.0399(13) Uani 1 1 d . . .
H3A H 0.0095 0.1679 0.5604 0.048 Uiso 1 1 calc R . .
O1 O 0.1369(3) 0.0944(2) 0.5719(9) 0.0550(14) Uani 1 1 d . . .
C1 C -0.0784(4) 0.0880(4) 0.5903(11) 0.051(2) Uani 1 1 d . . .
H1B H -0.0968 0.1194 0.5308 0.061 Uiso 1 1 calc R . .
C2 C -0.0098(4) 0.0876(3) 0.6282(9) 0.0388(15) Uani 1 1 d . . .
C3 C 0.0175(4) 0.0390(3) 0.7125(10) 0.0451(16) Uani 1 1 d . . .
H3B H 0.0642 0.0366 0.7360 0.054 Uiso 1 1 calc R . .
C4 C -0.0273(4) -0.0055(3) 0.7600(11) 0.0518(19) Uani 1 1 d . . .
H4A H -0.0107 -0.0378 0.8184 0.062 Uiso 1 1 calc R . .
C5 C -0.0952(5) -0.0022(4) 0.7219(12) 0.057(2) Uani 1 1 d . . .
H5A H -0.1247 -0.0321 0.7549 0.068 Uiso 1 1 calc R . .
C6 C 0.1856(3) 0.1986(3) 0.4251(9) 0.0373(14) Uani 1 1 d . . .
H6A H 0.2055 0.1635 0.3903 0.045 Uiso 1 1 calc R . .
C7 C 0.1272(4) 0.1973(3) 0.5236(8) 0.0362(14) Uani 1 1 d . . .
C8 C 0.0983(5) 0.2500 0.5744(12) 0.0339(19) Uani 1 2 d S . .
H8A H 0.0596 0.2500 0.6425 0.041 Uiso 1 2 calc SR . .
C9 C -0.1929(7) 0.0417(7) 0.583(2) 0.102(4) Uani 1 1 d . . .
H9A H -0.1948 0.0434 0.4625 0.122 Uiso 1 1 calc R . .
H9B H -0.2131 0.0048 0.6183 0.122 Uiso 1 1 calc R . .
C10 C -0.2319(8) 0.0890(12) 0.651(3) 0.185(13) Uani 1 1 d . . .
H10A H -0.2786 0.0860 0.6127 0.278 Uiso 1 1 calc R . .
H10B H -0.2127 0.1257 0.6145 0.278 Uiso 1 1 calc R . .
H10C H -0.2309 0.0870 0.7703 0.278 Uiso 1 1 calc R . .
C11 C 0.2742(5) 0.2500 0.2650(14) 0.044(2) Uani 1 2 d S . .
C12 C 0.2512(8) 0.2500 0.086(2) 0.092(6) Uani 1 2 d S . .
C13 C 0.0979(4) 0.1368(3) 0.5619(9) 0.0396(15) Uani 1 1 d . . .


_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
Cu1 I1 2.5055(13) . ?
Cu1 Cu2 2.5471(18) . ?
Cu1 I2 2.6710(15) . ?
Cu1 I3 2.6821(14) . ?
Cu1 I4 3.1128(17) . ?
Cu2 I3 2.5340(9) 8_565 ?
Cu2 I3 2.5340(9) . ?
Cu2 Cu1 2.5471(18) 8_565 ?
Cu2 I4 2.646(2) . ?
Cu2 I2 3.054(2) . ?
I2 Cu1 2.6710(15) 8_565 ?
I4 Cu1 3.1128(17) 8_565 ?
N1 C5 1.328(12) . ?
N1 C1 1.343(11) . ?
N1 C9 1.494(14) . ?
N2 C6 1.344(8) 8_565 ?
N2 C6 1.344(8) . ?
N2 C11 1.489(12) . ?
N3 C13 1.313(10) . ?
N3 C2 1.402(9) . ?
N3 H3A 0.8600 . ?
O1 C13 1.232(9) . ?
C1 C2 1.369(11) . ?
C1 H1B 0.9300 . ?
C2 C3 1.401(10) . ?
C3 C4 1.390(10) . ?
C3 H3B 0.9300 . ?
C4 C5 1.358(12) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.386(9) . ?
C7 C13 1.519(10) . ?
C8 C7 1.386(9) 8_565 ?
C8 H8A 0.9300 . ?
C9 C10 1.42(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.50(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
I1 Cu1 Cu2 160.12(9) . . ?
I1 Cu1 I2 118.40(6) . . ?
Cu2 Cu1 I2 71.61(6) . . ?
I1 Cu1 I3 125.92(6) . . ?
Cu2 Cu1 I3 57.90(4) . . ?
I2 Cu1 I3 109.62(5) . . ?
I1 Cu1 I4 106.21(6) . . ?
Cu2 Cu1 I4 54.65(5) . . ?
I2 Cu1 I4 92.12(4) . . ?
I3 Cu1 I4 94.96(5) . . ?
I3 Cu2 I3 127.83(8) 8_565 . ?
I3 Cu2 Cu1 158.71(10) 8_565 . ?
I3 Cu2 Cu1 63.72(4) . . ?
I3 Cu2 Cu1 63.72(4) 8_565 8_565 ?
I3 Cu2 Cu1 158.71(10) . 8_565 ?
Cu1 Cu2 Cu1 99.85(9) . 8_565 ?
I3 Cu2 I4 111.44(5) 8_565 . ?
I3 Cu2 I4 111.44(5) . . ?
Cu1 Cu2 I4 73.62(6) . . ?
Cu1 Cu2 I4 73.62(6) 8_565 . ?
I3 Cu2 I2 102.64(5) 8_565 . ?
I3 Cu2 I2 102.64(5) . . ?
Cu1 Cu2 I2 56.08(5) . . ?
Cu1 Cu2 I2 56.08(5) 8_565 . ?
I4 Cu2 I2 93.93(6) . . ?
Cu1 I2 Cu1 93.73(7) 8_565 . ?
Cu1 I2 Cu2 52.31(3) 8_565 . ?
Cu1 I2 Cu2 52.31(3) . . ?
Cu2 I3 Cu1 58.38(5) . . ?
Cu2 I4 Cu1 51.73(4) . 8_565 ?
Cu2 I4 Cu1 51.73(4) . . ?
Cu1 I4 Cu1 77.54(5) 8_565 . ?
C5 N1 C1 121.4(7) . . ?
C5 N1 C9 117.9(8) . . ?
C1 N1 C9 120.5(8) . . ?
C6 N2 C6 121.0(8) 8_565 . ?
C6 N2 C11 119.4(4) 8_565 . ?
C6 N2 C11 119.4(4) . . ?
C13 N3 C2 127.5(6) . . ?
C13 N3 H3A 116.3 . . ?
C2 N3 H3A 116.3 . . ?
N1 C1 C2 120.9(7) . . ?
N1 C1 H1B 119.5 . . ?
C2 C1 H1B 119.5 . . ?
C1 C2 C3 118.8(7) . . ?
C1 C2 N3 119.0(7) . . ?
C3 C2 N3 122.2(7) . . ?
C4 C3 C2 117.9(7) . . ?
C4 C3 H3B 121.0 . . ?
C2 C3 H3B 121.0 . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
N1 C5 C4 120.3(7) . . ?
N1 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
N2 C6 C7 120.7(6) . . ?
N2 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 C8 118.8(7) . . ?
C6 C7 C13 116.3(6) . . ?
C8 C7 C13 124.8(6) . . ?
C7 C8 C7 119.9(9) 8_565 . ?
C7 C8 H8A 120.1 8_565 . ?
C7 C8 H8A 120.1 . . ?
C10 C9 N1 112.3(14) . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 110.7(10) . . ?
O1 C13 N3 126.1(7) . . ?
O1 C13 C7 119.4(7) . . ?
N3 C13 C7 114.5(6) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.563
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.255
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2083866'
loop_
_audit_author_name
_audit_author_address
'Feng Leng'
;Jilin University
China
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28 Ag3 I6 N5 O2'
_chemical_formula_weight         1491.51

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   19.595(2)
_cell_length_b                   22.8721(17)
_cell_length_c                   8.1757(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3664.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    257(2)
_cell_measurement_reflns_used    6317
_cell_measurement_theta_min      2.4912
_cell_measurement_theta_max      25.3667

_exptl_crystal_description       blocky
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    6.671
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      257(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            9306
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.41
_reflns_number_total             3358
_reflns_number_gt                2942
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMAR'
_computing_cell_refinement       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1067P)²+97.2284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3358
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2349
_refine_ls_wR_factor_gt          0.2282
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.05667(9) 0.15811(7) 0.0509(2) 0.0740(5) Uani 1 1 d . . .
Ag2 Ag -0.04428(14) 0.2500 0.0635(4) 0.0818(8) Uani 1 2 d S . .
I1 I 0.05108(7) 0.2500 0.34044(15) 0.0411(4) Uani 1 2 d S . .
I2 I -0.09036(6) 0.13970(5) 0.02970(17) 0.0568(4) Uani 1 1 d . . .
I3 I 0.09092(10) 0.2500 -0.17763(18) 0.0574(5) Uani 1 2 d S . .
I4 I 0.15157(7) 0.07827(6) 0.13246(19) 0.0673(4) Uani 1 1 d . . .
N1 N 0.6202(8) 0.0486(7) 0.8602(18) 0.060(4) Uani 1 1 d . . .
N2 N 0.2863(11) 0.2500 1.120(2) 0.051(5) Uani 1 2 d S . .
N3 N 0.4681(6) 0.1376(5) 0.9214(16) 0.041(3) Uani 1 1 d . . .
H3A H 0.4886 0.1706 0.9325 0.049 Uiso 1 1 calc R . .
O1 O 0.3645(7) 0.0948(5) 0.9443(19) 0.067(4) Uani 1 1 d . . .
C1 C 0.5950(11) 0.0025(8) 0.780(2) 0.064(5) Uani 1 1 d . . .
H1A H 0.6240 -0.0272 0.7452 0.076 Uiso 1 1 calc R . .
C2 C 0.5274(10) -0.0011(7) 0.748(3) 0.066(5) Uani 1 1 d . . .
H2A H 0.5109 -0.0336 0.6920 0.079 Uiso 1 1 calc R . .
C3 C 0.4823(9) 0.0416(6) 0.795(2) 0.046(4) Uani 1 1 d . . .
H3B H 0.4360 0.0390 0.7704 0.055 Uiso 1 1 calc R . .
C4 C 0.5088(8) 0.0891(7) 0.882(2) 0.044(3) Uani 1 1 d . . .
C5 C 0.5763(8) 0.0922(7) 0.906(2) 0.047(4) Uani 1 1 d . . .
H5A H 0.5942 0.1253 0.9563 0.057 Uiso 1 1 calc R . .
C6 C 0.3112(8) 0.1982(7) 1.0779(19) 0.043(3) Uani 1 1 d . . .
H6A H 0.2897 0.1638 1.1100 0.052 Uiso 1 1 calc R . .
C7 C 0.3709(7) 0.1971(6) 0.9838(18) 0.037(3) Uani 1 1 d . . .
C8 C 0.3998(11) 0.2500 0.935(3) 0.046(5) Uani 1 2 d S . .
H8A H 0.4387 0.2500 0.8704 0.055 Uiso 1 2 calc SR . .
C9 C 0.6900(16) 0.0499(15) 0.911(4) 0.110(9) Uani 1 1 d . . .
H9A H 0.7095 0.0228 0.9816 0.131 Uiso 1 1 calc R . .
C10 C 0.724(2) 0.095(2) 0.844(6) 0.18(2) Uani 1 1 d . . .
H10A H 0.7701 0.0950 0.8846 0.270 Uiso 1 1 calc R . .
H10B H 0.7020 0.1307 0.8716 0.270 Uiso 1 1 calc R . .
H10C H 0.7249 0.0902 0.7269 0.270 Uiso 1 1 calc R . .
C11 C 0.2243(10) 0.2500 1.227(3) 0.044(5) Uani 1 2 d S . .
C12 C 0.244(2) 0.2500 1.413(5) 0.112(15) Uani 1 2 d S . .
C13 C 0.4000(8) 0.1373(6) 0.943(3) 0.050(4) Uani 1 1 d . . .


_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 I4 2.690(2) . ?
Ag1 Ag2 2.888(2) . ?
Ag1 I3 2.891(2) . ?
Ag1 I2 2.917(2) . ?
Ag1 I1 3.168(2) . ?
Ag2 I2 2.6937(14) 8_565 ?
Ag2 I2 2.6937(14) . ?
Ag2 Ag1 2.888(2) 8_565 ?
Ag2 I1 2.936(3) . ?
Ag2 I3 3.302(4) . ?
I1 Ag1 3.168(2) 8_565 ?
I3 Ag1 2.891(2) 8_565 ?
N1 C1 1.34(2) . ?
N1 C5 1.37(2) . ?
N1 C9 1.43(3) . ?
N2 C6 1.325(17) 8_565 ?
N2 C6 1.325(17) . ?
N2 C11 1.50(3) . ?
N3 C13 1.346(19) . ?
N3 C4 1.401(18) . ?
N3 H3A 0.8600 . ?
O1 C13 1.196(19) . ?
C1 C2 1.35(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.37(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.40(2) . ?
C3 H3B 0.9300 . ?
C4 C5 1.34(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.40(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.394(19) . ?
C7 C13 1.518(19) . ?
C8 C7 1.394(19) 8_565 ?
C8 H8A 0.9300 . ?
C9 C10 1.34(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.57(5) . ?

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
I4 Ag1 Ag2 163.44(11) . . ?
I4 Ag1 I3 119.56(8) . . ?
Ag2 Ag1 I3 69.70(7) . . ?
I4 Ag1 I2 126.83(7) . . ?
Ag2 Ag1 I2 55.29(5) . . ?
I3 Ag1 I2 107.21(7) . . ?
I4 Ag1 I1 106.80(7) . . ?
Ag2 Ag1 I1 57.77(7) . . ?
I3 Ag1 I1 90.49(5) . . ?
I2 Ag1 I1 96.08(6) . . ?
I2 Ag2 I2 138.96(12) 8_565 . ?
I2 Ag2 Ag1 62.90(5) 8_565 8_565 ?
I2 Ag2 Ag1 155.16(11) . 8_565 ?
I2 Ag2 Ag1 155.16(11) 8_565 . ?
I2 Ag2 Ag1 62.90(5) . . ?
Ag1 Ag2 Ag1 93.39(10) 8_565 . ?
I2 Ag2 I1 107.01(7) 8_565 . ?
I2 Ag2 I1 107.01(7) . . ?
Ag1 Ag2 I1 65.90(7) 8_565 . ?
Ag1 Ag2 I1 65.90(7) . . ?
I2 Ag2 I3 101.99(8) 8_565 . ?
I2 Ag2 I3 101.99(8) . . ?
Ag1 Ag2 I3 55.19(6) 8_565 . ?
Ag1 Ag2 I3 55.19(6) . . ?
I1 Ag2 I3 87.12(8) . . ?
Ag2 I1 Ag1 56.33(5) . . ?
Ag2 I1 Ag1 56.33(5) . 8_565 ?
Ag1 I1 Ag1 83.13(7) . 8_565 ?
Ag2 I2 Ag1 61.81(7) . . ?
Ag1 I3 Ag1 93.27(8) 8_565 . ?
Ag1 I3 Ag2 55.11(5) 8_565 . ?
Ag1 I3 Ag2 55.11(5) . . ?
C1 N1 C5 118.5(16) . . ?
C1 N1 C9 121(2) . . ?
C5 N1 C9 120(2) . . ?
C6 N2 C6 126.7(19) 8_565 . ?
C6 N2 C11 116.6(10) 8_565 . ?
C6 N2 C11 116.6(10) . . ?
C13 N3 C4 126.1(13) . . ?
C13 N3 H3A 116.9 . . ?
C4 N3 H3A 116.9 . . ?
N1 C1 C2 120.3(18) . . ?
N1 C1 H1A 119.9 . . ?
C2 C1 H1A 119.9 . . ?
C1 C2 C3 122.3(17) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C2 C3 C4 117.2(16) . . ?
C2 C3 H3B 121.4 . . ?
C4 C3 H3B 121.4 . . ?
C5 C4 C3 118.7(15) . . ?
C5 C4 N3 119.1(14) . . ?
C3 C4 N3 121.3(15) . . ?
C4 C5 N1 122.8(16) . . ?
C4 C5 H5A 118.6 . . ?
N1 C5 H5A 118.6 . . ?
N2 C6 C7 117.7(14) . . ?
N2 C6 H6A 121.1 . . ?
C7 C6 H6A 121.1 . . ?
C8 C7 C6 118.6(14) . . ?
C8 C7 C13 124.5(15) . . ?
C6 C7 C13 116.8(13) . . ?
C7 C8 C7 121(2) 8_565 . ?
C7 C8 H8A 119.7 8_565 . ?
C7 C8 H8A 119.7 . . ?
C10 C9 N1 112(3) . . ?
C10 C9 H9A 124.0 . . ?
N1 C9 H9A 124.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 111(2) . . ?
O1 C13 N3 125.6(14) . . ?
O1 C13 C7 120.8(14) . . ?
N3 C13 C7 113.4(13) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.41
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         3.121
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.328
####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2083868'
loop_
_audit_author_name
_audit_author_address
'Feng Leng'
;Jilin University
China
;
_audit_update_record             
;
2021-05-15 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             21-05-08
_chemical_formula_sum            'C38 H40 I12 N10 O4 Pb3'
_chemical_formula_weight         2845.170
_refine_ls_R_factor_all          0.053
_cell_length_a                   9.0144(5)
_cell_length_b                   11.7278(6)
_cell_length_c                   16.6925(9)
_cell_angle_alpha                78.374(2)
_cell_angle_beta                 75.527(2)
_cell_angle_gamma                75.996(2)
_cell_volume                     1639.1(2)
_cell_formula_units_Z            1
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Pb ? 1.200
I ? 1.200
O ? 1.200
N ? 1.200
H ? 1.200
C ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Pb1 Pb 0.5000 0.5000 0.5000 1.000 1 h ? d Uani 0.04163(14)
Pb2 Pb 0.7373(0) 0.3563(0) 0.2713(0) 1.000 2 i ? d Uani 0.05059(14)
I1 I 0.3934(1) 0.3062(1) 0.4252(0) 1.000 2 i ? d Uani 0.05078(18)
I2 I 0.8442(1) 0.3374(1) 0.4641(0) 1.000 2 i ? d Uani 0.04825(17)
I3 I 0.5953(1) 0.6377(1) 0.3136(0) 1.000 2 i ? d Uani 0.05102(18)
I4 I 0.8393(1) 0.0920(1) 0.2549(1) 1.000 2 i ? d Uani 0.0953(3)
I5 I 0.6029(1) 0.4285(1) 0.1133(1) 1.000 2 i ? d Uani 0.0781(3)
I6 I 1.0648(1) 0.4012(1) 0.1871(0) 1.000 2 i ? d Uani 0.0634(2)
O1 O 0.4886(10) 1.0370(7) -0.1796(5) 1.000 2 i ? d Uani 0.068(2)
O2 O 0.2314(9) 0.8956(7) 0.1137(6) 1.000 2 i ? d Uani 0.067(2)
N1 N 0.7567(9) 0.7630(8) 0.0058(5) 1.000 2 i ? d Uani 0.0505(19)
N2 N 0.8234(14) 0.9486(10) -0.4695(7) 1.000 2 i ? d Uani 0.077(3)
H2A H 0.8959 0.9160 -0.5072 1.000 2 i ? calc Uiso 0.09200
N3 N 0.0978(10) 0.5548(7) 0.3494(5) 1.000 2 i ? d Uani 0.0520(19)
H3A H 0.1063 0.4844 0.3776 1.000 2 i ? calc Uiso 0.06200
N4 N 0.6919(11) 0.9063(7) -0.2411(5) 1.000 2 i ? d Uani 0.060(2)
H4A H 0.7587 0.8421 -0.2306 1.000 2 i ? calc Uiso 0.07200
N5 N 0.3242(9) 0.7051(7) 0.1678(5) 1.000 2 i ? d Uani 0.0499(19)
H5A H 0.4002 0.6453 0.1592 1.000 2 i ? calc Uiso 0.06000
C1 C 0.7131(16) 1.0450(11) -0.4913(7) 1.000 2 i ? d Uani 0.068(3)
H1A H 0.7188 1.0782 -0.5473 1.000 2 i ? calc Uiso 0.08200
C2 C 0.6014(13) 1.0898(9) -0.4345(6) 1.000 2 i ? d Uani 0.055(3)
H2B H 0.5245 1.1521 -0.4515 1.000 2 i ? calc Uiso 0.06600
C3 C 0.5895(15) 1.0517(11) -0.3518(7) 1.000 2 i ? d Uani 0.066(3)
H3B H 0.5088 1.0887 -0.3128 1.000 2 i ? calc Uiso 0.07900
C4 C 0.6996(12) 0.9567(8) -0.3266(6) 1.000 2 i ? d Uani 0.050(2)
C5 C 0.8161(12) 0.9049(10) -0.3861(7) 1.000 2 i ? d Uani 0.054(2)
H5B H 0.8907 0.8399 -0.3701 1.000 2 i ? calc Uiso 0.06500
C6 C -0.0287(12) 0.6357(11) 0.3741(7) 1.000 2 i ? d Uani 0.057(3)
H6A H -0.1066 0.6163 0.4197 1.000 2 i ? calc Uiso 0.06900
C7 C -0.0406(12) 0.7479(10) 0.3304(7) 1.000 2 i ? d Uani 0.058(3)
H7A H -0.1272 0.8061 0.3474 1.000 2 i ? calc Uiso 0.06900
C8 C 0.0710(12) 0.7771(10) 0.2624(7) 1.000 2 i ? d Uani 0.058(3)
H8A H 0.0601 0.8539 0.2330 1.000 2 i ? calc Uiso 0.06900
C9 C 0.2034(11) 0.6893(8) 0.2374(6) 1.000 2 i ? d Uani 0.045(2)
C10 C 0.2127(12) 0.5762(9) 0.2836(6) 1.000 2 i ? d Uani 0.052(2)
H10A H 0.2979 0.5159 0.2689 1.000 2 i ? calc Uiso 0.06200
C11 C 0.6251(11) 0.7515(9) 0.0649(6) 1.000 2 i ? d Uani 0.048(2)
H11A H 0.6323 0.7083 0.1175 1.000 2 i ? calc Uiso 0.05700
C12 C 0.4809(11) 0.8037(9) 0.0469(6) 1.000 2 i ? d Uani 0.047(2)
C13 C 0.4705(12) 0.8674(9) -0.0316(6) 1.000 2 i ? d Uani 0.048(2)
H13A H 0.3733 0.9038 -0.0438 1.000 2 i ? calc Uiso 0.05800
C14 C 0.6056(11) 0.8765(8) -0.0917(6) 1.000 2 i ? d Uani 0.047(2)
C15 C 0.7481(11) 0.8231(9) -0.0707(6) 1.000 2 i ? d Uani 0.047(2)
H15A H 0.8399 0.8289 -0.1105 1.000 2 i ? calc Uiso 0.05600
C16 C 0.9119(13) 0.7037(15) 0.0259(8) 1.000 2 i ? d Uani 0.079(4)
H16A H 0.9002 0.6379 0.0711 1.000 2 i ? calc Uiso 0.09500
H16B H 0.9823 0.6729 -0.0227 1.000 2 i ? calc Uiso 0.09500
C17 C 0.973(3) 0.790(3) 0.050(2) 1.000 2 i ? d Uani 0.204(16)
H17A H 1.0735 0.7535 0.0636 1.000 2 i ? calc Uiso 0.30600
H17B H 0.9030 0.8197 0.0983 1.000 2 i ? calc Uiso 0.30600
H17C H 0.9852 0.8542 0.0049 1.000 2 i ? calc Uiso 0.30600
C18 C 0.5914(12) 0.9486(8) -0.1759(6) 1.000 2 i ? d Uani 0.049(2)
C19 C 0.3316(11) 0.8063(9) 0.1128(6) 1.000 2 i ? d Uani 0.049(2)



loop_
_geom_bond_atom_site_symbol_1
_geom_bond_atom_site_symbol_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 I2 . 2_666 3.2077(6) no
Pb1 I2 . . 3.2077(6) no
Pb1 I3 . . 3.2149(6) no
Pb1 I3 . 2_666 3.2149(6) no
Pb1 I1 . . 3.2330(7) no
Pb1 I1 . 2_666 3.2330(7) no
Pb2 I5 . . 3.0562(9) no
Pb2 I6 . . 3.0571(9) no
Pb2 I4 . . 3.0604(10) no
Pb2 I3 . . 3.3874(7) no
O1 C18 . . 1.214(12) no
O2 C19 . . 1.206(12) no
N1 C15 . . 1.339(12) no
N1 C11 . . 1.356(13) no
N1 C16 . . 1.491(13) no
N2 C1 . . 1.368(17) no
N2 C5 . . 1.373(15) no
N3 C6 . . 1.330(14) no
N3 C10 . . 1.337(13) no
N4 C18 . . 1.326(13) no
N4 C4 . . 1.422(13) no
N5 C19 . . 1.351(13) no
N5 C9 . . 1.396(12) no
C1 C2 . . 1.287(16) no
C2 C3 . . 1.350(15) no
C3 C4 . . 1.374(15) no
C4 C5 . . 1.368(14) no
C6 C7 . . 1.364(16) no
C7 C8 . . 1.362(15) no
C8 C9 . . 1.411(14) no
C9 C10 . . 1.388(13) no
C11 C12 . . 1.375(14) no
C12 C13 . . 1.384(14) no
C12 C19 . . 1.509(14) no
C13 C14 . . 1.382(14) no
C14 C15 . . 1.383(14) no
C14 C18 . . 1.504(13) no
C16 C17 . . 1.43(3) no

loop_
_geom_angle_atom_site_symbol_1
_geom_angle_atom_site_symbol_2
_geom_angle_atom_site_symbol_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I2 Pb1 I2 2_666 . . 180.00 no
I2 Pb1 I3 2_666 . . 94.02(2) no
I2 Pb1 I3 . . . 85.98(2) no
I2 Pb1 I3 2_666 . 2_666 85.98(2) no
I2 Pb1 I3 . . 2_666 94.02(2) no
I3 Pb1 I3 . . 2_666 180.0() no
I2 Pb1 I1 2_666 . . 94.25(2) no
I2 Pb1 I1 . . . 85.75(2) no
I3 Pb1 I1 . . . 89.80(2) no
I3 Pb1 I1 2_666 . . 90.20(2) no
I2 Pb1 I1 2_666 . 2_666 85.75(2) no
I2 Pb1 I1 . . 2_666 94.25(2) no
I3 Pb1 I1 . . 2_666 90.20(2) no
I3 Pb1 I1 2_666 . 2_666 89.80(2) no
I1 Pb1 I1 . . 2_666 180.00(2) no
I5 Pb2 I6 . . . 96.23(3) no
I5 Pb2 I4 . . . 95.15(3) no
I6 Pb2 I4 . . . 91.89(3) no
I5 Pb2 I3 . . . 88.62(2) no
I6 Pb2 I3 . . . 94.04(2) no
I4 Pb2 I3 . . . 172.59(3) no
Pb1 I3 Pb2 . . . 81.95(2) no
C15 N1 C11 . . . 120.8(8) no
C15 N1 C16 . . . 120.1(9) no
C11 N1 C16 . . . 119.1(9) no
C1 N2 C5 . . . 118.6(11) no
C6 N3 C10 . . . 124.1(9) no
C18 N4 C4 . . . 126.2(8) no
C19 N5 C9 . . . 125.5(8) no
C2 C1 N2 . . . 120.(1) no
C1 C2 C3 . . . 123.8(10) no
C2 C3 C4 . . . 118.2(10) no
C5 C4 C3 . . . 118.8(10) no
C5 C4 N4 . . . 118.8(9) no
C3 C4 N4 . . . 122.3(9) no
C4 C5 N2 . . . 120.3(10) no
N3 C6 C7 . . . 117.9(9) no
C8 C7 C6 . . . 121.7(10) no
C7 C8 C9 . . . 119.1(10) no
C10 C9 N5 . . . 116.7(8) no
C10 C9 C8 . . . 117.8(9) no
N5 C9 C8 . . . 125.4(9) no
N3 C10 C9 . . . 119.4(9) no
N1 C11 C12 . . . 119.8(9) no
C11 C12 C13 . . . 120.0(9) no
C11 C12 C19 . . . 122.1(9) no
C13 C12 C19 . . . 117.5(9) no
C14 C13 C12 . . . 119.6(9) no
C13 C14 C15 . . . 118.5(9) no
C13 C14 C18 . . . 118.5(9) no
C15 C14 C18 . . . 122.9(9) no
N1 C15 C14 . . . 121.4(9) no
C17 C16 N1 . . . 108.0(16) no
O1 C18 N4 . . . 125.3(9) no
O1 C18 C14 . . . 118.9(9) no
N4 C18 C14 . . . 115.7(8) no
O2 C19 N5 . . . 125.4(9) no
O2 C19 C12 . . . 119.4(9) no
N5 C19 C12 . . . 115.2(8) no
