# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_333
_database_code_depnum_ccdc_archive 'CCDC 2181308'
loop_
_audit_author_name
_audit_author_address
'Yonghua Li'
;Nanjing University of Posts and Telecommunications 
China
;
_audit_update_record             
;
2022-06-23 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H19 Ag N16'
_chemical_formula_weight         711.48

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'
Ag Ag -0.8971 1.1015 '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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.312(16)
_cell_length_b                   8.755(10)
_cell_length_c                   25.39(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.79(2)
_cell_angle_gamma                90.00
_cell_volume                     3165(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(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    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            18258
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5560
_reflns_number_gt                3575
_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)+(0.0733P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0056(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5560
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
C1 C -0.8331(3) -0.1397(6) 0.3593(2) 0.0172(13) Uani 1 1 d . . .
C2 C -0.8696(3) -0.1007(6) 0.3077(2) 0.0160(12) Uani 1 1 d . . .
C3 C -0.9763(3) -0.0856(7) 0.2918(2) 0.0156(12) Uani 1 1 d . . .
C4 C -1.0375(3) -0.0128(7) 0.3268(2) 0.0183(13) Uani 1 1 d . . .
H1 H -1.0113 0.0290 0.3595 0.022 Uiso 1 1 calc R . .
C5 C -1.1362(3) -0.0035(7) 0.3125(2) 0.0190(13) Uani 1 1 d . . .
H2 H -1.1753 0.0436 0.3359 0.023 Uiso 1 1 calc R . .
C6 C -1.1761(3) -0.0643(7) 0.2637(2) 0.0196(13) Uani 1 1 d . . .
C7 C -1.1162(4) -0.1284(7) 0.2269(2) 0.0226(14) Uani 1 1 d . . .
H3 H -1.1424 -0.1632 0.1931 0.027 Uiso 1 1 calc R . .
C8 C -1.0176(3) -0.1390(7) 0.2414(2) 0.0206(13) Uani 1 1 d . . .
H4 H -0.9785 -0.1822 0.2172 0.025 Uiso 1 1 calc R . .
C9 C -1.2823(4) -0.0681(7) 0.2498(2) 0.0191(13) Uani 1 1 d . . .
N1 N -1.3488(3) -0.0440(6) 0.28533(19) 0.0248(12) Uani 1 1 d . . .
H5 H -1.3372 -0.0229 0.3192 0.030 Uiso 1 1 calc R . .
N2 N -1.4355(3) -0.0592(6) 0.25785(19) 0.0299(13) Uani 1 1 d . . .
N3 N -1.4183(3) -0.0937(6) 0.20768(19) 0.0272(12) Uani 1 1 d . . .
N4 N -1.3245(3) -0.0998(6) 0.20019(19) 0.0268(12) Uani 1 1 d . . .
C10 C -0.8952(3) -0.1979(6) 0.4020(2) 0.0171(13) Uani 1 1 d . . .
C11 C -0.8851(3) -0.1326(7) 0.4535(2) 0.0216(14) Uani 1 1 d . . .
H6 H -0.8373 -0.0591 0.4623 0.026 Uiso 1 1 calc R . .
C12 C -0.9461(3) -0.1762(7) 0.4925(2) 0.0182(12) Uani 1 1 d . . .
H7 H -0.9386 -0.1312 0.5267 0.022 Uiso 1 1 calc R . .
C13 C -1.0191(3) -0.2885(6) 0.4798(2) 0.0171(13) Uani 1 1 d . . .
C14 C -1.0241(3) -0.3633(6) 0.4296(2) 0.0151(12) Uani 1 1 d . . .
H8 H -1.0685 -0.4427 0.4217 0.018 Uiso 1 1 calc R . .
C15 C -0.9624(3) -0.3195(7) 0.3911(2) 0.0175(12) Uani 1 1 d . . .
H9 H -0.9658 -0.3712 0.3581 0.021 Uiso 1 1 calc R . .
C16 C -1.0905(3) -0.3149(6) 0.5196(2) 0.0171(12) Uani 1 1 d . . .
N5 N -1.0842(3) -0.2624(6) 0.57057(18) 0.0225(11) Uani 1 1 d . . .
N6 N -1.1693(3) -0.3003(6) 0.58999(18) 0.0242(12) Uani 1 1 d . . .
N7 N -1.2264(3) -0.3702(6) 0.55300(18) 0.0237(12) Uani 1 1 d . . .
N8 N -1.1772(3) -0.3835(6) 0.5085(2) 0.0194(12) Uani 1 1 d . . .
H10 H -1.200(4) -0.412(7) 0.483(2) 0.011(17) Uiso 1 1 d . . .
C17 C -0.8076(3) -0.0798(7) 0.2615(2) 0.0155(12) Uani 1 1 d . . .
C18 C -0.7276(3) -0.1759(7) 0.2565(2) 0.0196(12) Uani 1 1 d . . .
H11 H -0.7095 -0.2487 0.2833 0.024 Uiso 1 1 calc R . .
C19 C -0.6750(3) -0.1639(7) 0.2119(2) 0.0166(12) Uani 1 1 d . . .
H12 H -0.6224 -0.2288 0.2095 0.020 Uiso 1 1 calc R . .
C20 C -0.7005(3) -0.0548(7) 0.1706(2) 0.0170(13) Uani 1 1 d . . .
C21 C -0.7786(3) 0.0460(7) 0.1764(2) 0.0189(13) Uani 1 1 d . . .
H13 H -0.7949 0.1222 0.1504 0.023 Uiso 1 1 calc R . .
C22 C -0.8315(3) 0.0322(7) 0.2208(2) 0.0185(13) Uani 1 1 d . . .
H14 H -0.8836 0.0980 0.2236 0.022 Uiso 1 1 calc R . .
C23 C -0.6479(3) -0.0514(7) 0.1218(2) 0.0173(13) Uani 1 1 d . . .
N9 N -0.6811(3) 0.0025(6) 0.07293(18) 0.0236(12) Uani 1 1 d . . .
N10 N -0.6085(3) -0.0239(6) 0.04041(19) 0.0250(12) Uani 1 1 d . . .
N11 N -0.5358(3) -0.0905(6) 0.06977(18) 0.0217(11) Uani 1 1 d . . .
N12 N -0.5578(3) -0.1096(6) 0.12111(17) 0.0199(11) Uani 1 1 d . . .
Ag1 Ag -0.39769(3) -0.16632(6) 0.038541(18) 0.0296(2) Uani 1 1 d . . .
C24 C -0.7280(3) -0.3785(7) -0.1220(2) 0.0182(13) Uani 1 1 d . . .
C25 C -0.6743(3) -0.5103(7) -0.1362(2) 0.0172(12) Uani 1 1 d . . .
H15 H -0.7049 -0.5905 -0.1564 0.021 Uiso 1 1 calc R . .
C26 C -0.5752(3) -0.5204(7) -0.1199(2) 0.0189(13) Uani 1 1 d . . .
H16 H -0.5403 -0.6056 -0.1304 0.023 Uiso 1 1 calc R . .
C27 C -0.5292(3) -0.4027(7) -0.0881(2) 0.0171(12) Uani 1 1 d . . .
C28 C -0.5833(4) -0.2752(7) -0.0720(2) 0.0250(14) Uani 1 1 d . . .
H17 H -0.5534 -0.1983 -0.0499 0.030 Uiso 1 1 calc R . .
C29 C -0.6805(3) -0.2636(7) -0.0887(2) 0.0215(13) Uani 1 1 d . . .
H18 H -0.7149 -0.1785 -0.0778 0.026 Uiso 1 1 calc R . .
C30 C -0.4251(4) -0.4150(7) -0.0700(2) 0.0220(13) Uani 1 1 d . . .
N13 N -0.3589(3) -0.4741(6) -0.10071(19) 0.0280(13) Uani 1 1 d . . .
H19 H -0.3704 -0.5072 -0.1335 0.034 Uiso 1 1 calc R . .
N14 N -0.2710(3) -0.4724(6) -0.0712(2) 0.0309(13) Uani 1 1 d . . .
N15 N -0.2848(3) -0.4151(6) -0.0244(2) 0.0288(13) Uani 1 1 d . . .
N16 N -0.3805(3) -0.3762(6) -0.02232(19) 0.0251(12) 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
C1 C2 1.402(8) . ?
C1 C24 1.541(7) 4_556 ?
C1 C10 1.555(7) . ?
C2 C3 1.544(7) . ?
C2 C17 1.551(7) . ?
C3 C8 1.434(8) . ?
C3 C4 1.455(7) . ?
C4 C5 1.425(7) . ?
C4 H1 0.9500 . ?
C5 C6 1.417(8) . ?
C5 H2 0.9500 . ?
C6 C7 1.444(8) . ?
C6 C9 1.526(7) . ?
C7 C8 1.426(7) . ?
C7 H3 0.9500 . ?
C8 H4 0.9500 . ?
C9 N4 1.369(7) . ?
C9 N1 1.391(7) . ?
N1 N2 1.368(6) . ?
N1 H5 0.8800 . ?
N2 N3 1.356(7) . ?
N3 N4 1.375(6) . ?
C10 C11 1.423(8) . ?
C10 C15 1.443(7) . ?
C11 C12 1.435(7) . ?
C11 H6 0.9500 . ?
C12 C13 1.447(7) . ?
C12 H7 0.9500 . ?
C13 C14 1.427(8) . ?
C13 C16 1.525(7) . ?
C14 C15 1.434(7) . ?
C14 H8 0.9500 . ?
C15 H9 0.9500 . ?
C16 N5 1.368(7) . ?
C16 N8 1.382(7) . ?
N5 N6 1.400(6) . ?
N6 N7 1.329(7) . ?
N7 N8 1.394(6) . ?
N7 Ag1 2.463(5) 4_456 ?
N8 H10 0.74(5) . ?
C17 C18 1.437(7) . ?
C17 C22 1.441(8) . ?
C18 C19 1.425(7) . ?
C18 H11 0.9500 . ?
C19 C20 1.438(8) . ?
C19 H12 0.9500 . ?
C20 C21 1.444(7) . ?
C20 C23 1.513(7) . ?
C21 C22 1.425(7) . ?
C21 H13 0.9500 . ?
C22 H14 0.9500 . ?
C23 N9 1.368(7) . ?
C23 N12 1.388(7) . ?
N9 N10 1.410(6) . ?
N10 N11 1.351(6) . ?
N10 Ag1 2.614(5) 3_455 ?
N11 N12 1.382(6) . ?
N11 Ag1 2.300(5) . ?
Ag1 N16 2.429(5) . ?
Ag1 N7 2.463(5) 4_655 ?
Ag1 N10 2.614(5) 3_455 ?
C24 C29 1.438(8) . ?
C24 C25 1.452(8) . ?
C24 C1 1.541(7) 4 ?
C25 C26 1.439(7) . ?
C25 H15 0.9500 . ?
C26 C27 1.428(8) . ?
C26 H16 0.9500 . ?
C27 C28 1.441(8) . ?
C27 C30 1.519(7) . ?
C28 C29 1.417(7) . ?
C28 H17 0.9500 . ?
C29 H18 0.9500 . ?
C30 N16 1.353(7) . ?
C30 N13 1.386(7) . ?
N13 N14 1.398(6) . ?
N13 H19 0.8800 . ?
N14 N15 1.323(7) . ?
N15 N16 1.418(6) . ?

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
C2 C1 C24 121.6(5) . 4_556 ?
C2 C1 C10 123.1(4) . . ?
C24 C1 C10 115.3(4) 4_556 . ?
C1 C2 C3 122.0(4) . . ?
C1 C2 C17 123.1(4) . . ?
C3 C2 C17 114.8(4) . . ?
C8 C3 C4 117.9(5) . . ?
C8 C3 C2 120.8(4) . . ?
C4 C3 C2 121.2(5) . . ?
C5 C4 C3 120.9(5) . . ?
C5 C4 H1 119.6 . . ?
C3 C4 H1 119.6 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H2 119.9 . . ?
C4 C5 H2 119.9 . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 C9 121.0(5) . . ?
C7 C6 C9 119.0(5) . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H3 120.2 . . ?
C6 C7 H3 120.2 . . ?
C7 C8 C3 121.2(5) . . ?
C7 C8 H4 119.4 . . ?
C3 C8 H4 119.4 . . ?
N4 C9 N1 111.1(4) . . ?
N4 C9 C6 123.5(5) . . ?
N1 C9 C6 125.3(5) . . ?
N2 N1 C9 107.4(4) . . ?
N2 N1 H5 126.3 . . ?
C9 N1 H5 126.3 . . ?
N3 N2 N1 105.0(4) . . ?
N2 N3 N4 114.3(4) . . ?
C9 N4 N3 102.1(4) . . ?
C11 C10 C15 118.4(5) . . ?
C11 C10 C1 119.9(5) . . ?
C15 C10 C1 121.7(5) . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H6 119.5 . . ?
C12 C11 H6 119.5 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H7 119.9 . . ?
C13 C12 H7 119.9 . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 C16 123.0(5) . . ?
C12 C13 C16 118.2(5) . . ?
C13 C14 C15 120.5(5) . . ?
C13 C14 H8 119.8 . . ?
C15 C14 H8 119.8 . . ?
C14 C15 C10 120.7(5) . . ?
C14 C15 H9 119.6 . . ?
C10 C15 H9 119.6 . . ?
N5 C16 N8 108.1(4) . . ?
N5 C16 C13 126.2(4) . . ?
N8 C16 C13 125.4(5) . . ?
C16 N5 N6 106.1(4) . . ?
N7 N6 N5 110.8(4) . . ?
N6 N7 N8 106.7(4) . . ?
N6 N7 Ag1 125.2(3) . 4_456 ?
N8 N7 Ag1 117.8(3) . 4_456 ?
C16 N8 N7 108.4(5) . . ?
C16 N8 H10 129(4) . . ?
N7 N8 H10 122(4) . . ?
C18 C17 C22 117.9(5) . . ?
C18 C17 C2 121.3(5) . . ?
C22 C17 C2 120.7(4) . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H11 119.4 . . ?
C17 C18 H11 119.4 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H12 119.6 . . ?
C20 C19 H12 119.6 . . ?
C19 C20 C21 118.3(5) . . ?
C19 C20 C23 119.9(5) . . ?
C21 C20 C23 121.7(5) . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H13 119.8 . . ?
C20 C21 H13 119.8 . . ?
C21 C22 C17 121.3(5) . . ?
C21 C22 H14 119.4 . . ?
C17 C22 H14 119.4 . . ?
N9 C23 N12 110.7(4) . . ?
N9 C23 C20 126.4(4) . . ?
N12 C23 C20 122.9(5) . . ?
C23 N9 N10 105.4(4) . . ?
N11 N10 N9 108.7(4) . . ?
N11 N10 Ag1 127.9(3) . 3_455 ?
N9 N10 Ag1 115.4(3) . 3_455 ?
N10 N11 N12 109.6(4) . . ?
N10 N11 Ag1 125.2(3) . . ?
N12 N11 Ag1 125.2(3) . . ?
N11 N12 C23 105.6(4) . . ?
N11 Ag1 N16 125.67(16) . . ?
N11 Ag1 N7 142.01(17) . 4_655 ?
N16 Ag1 N7 91.71(15) . 4_655 ?
N11 Ag1 N10 100.22(16) . 3_455 ?
N16 Ag1 N10 88.89(19) . 3_455 ?
N7 Ag1 N10 85.48(15) 4_655 3_455 ?
C29 C24 C25 118.1(4) . . ?
C29 C24 C1 119.9(5) . 4 ?
C25 C24 C1 122.0(5) . 4 ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H15 119.7 . . ?
C24 C25 H15 119.7 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H16 119.9 . . ?
C25 C26 H16 119.9 . . ?
C26 C27 C28 119.3(5) . . ?
C26 C27 C30 120.2(5) . . ?
C28 C27 C30 120.4(5) . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H17 119.7 . . ?
C27 C28 H17 119.7 . . ?
C28 C29 C24 121.2(5) . . ?
C28 C29 H18 119.4 . . ?
C24 C29 H18 119.4 . . ?
N16 C30 N13 108.0(5) . . ?
N16 C30 C27 127.8(5) . . ?
N13 C30 C27 124.1(5) . . ?
C30 N13 N14 108.9(5) . . ?
C30 N13 H19 125.6 . . ?
N14 N13 H19 125.6 . . ?
N15 N14 N13 106.1(4) . . ?
N14 N15 N16 110.9(4) . . ?
C30 N16 N15 106.1(4) . . ?
C30 N16 Ag1 133.6(4) . . ?
N15 N16 Ag1 111.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.185
