# 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_AgR8
_database_code_depnum_ccdc_archive 'CCDC 2114157'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza'
;Unidade de Difraccion de Raios X Edificio CACTUS Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

_audit_creation_date             2009-11-18T13:55:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        '[Ag2(H2L)2]SO4.H2O'
_chemical_formula_moiety         'C28 H40 Ag2 N12 S4, O4 S, H2 O'
_chemical_formula_sum            'C28 H42 Ag2 N12 O5 S5'
_chemical_formula_weight         1002.78
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   I2/a
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.3978(16)
_cell_length_b                   13.1041(7)
_cell_length_c                   17.5038(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.561(2)
_cell_angle_gamma                90
_cell_volume                     3743.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1661
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      20.61
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.92

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.1
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_number            17775
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             3413
_reflns_number_gt                1961
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR-97  (Giacovazzo et all, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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 > 2σ(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)+(0.0692P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3413
_refine_ls_number_parameters     394
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.143
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.62
_refine_diff_density_rms         0.13

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.40655(17) 0.16282(17) 0.45644(14) 0.0248(5) Uani 0.5 1 d P . 1
S1 S 0.0971(3) 0.0337(3) 0.6434(3) 0.0253(10) Uani 0.5 1 d P . 1
S2 S 0.4680(3) 0.2963(4) 0.5365(3) 0.0291(12) Uani 0.5 1 d P . 1
C1 C 0.1426(11) -0.1648(12) 0.7218(9) 0.041(4) Uani 0.5 1 d P A 1
H1A H 0.1665 -0.1045 0.7485 0.061 Uiso 0.5 1 calc PR A 1
H1B H 0.1717 -0.2261 0.7416 0.061 Uiso 0.5 1 calc PR A 1
H1C H 0.0846 -0.1701 0.7303 0.061 Uiso 0.5 1 calc PR A 1
C2 C 0.1325(14) -0.0740(16) 0.5998(12) 0.019(5) Uani 0.5 1 d P A 1
C13 C 0.4063(10) 0.3971(13) 0.5195(10) 0.018(4) Uani 0.5 1 d PU . 1
C14 C 0.4872(9) 0.4941(11) 0.6209(8) 0.030(3) Uani 0.5 1 d PU . 1
H14A H 0.4724 0.4571 0.6662 0.045 Uiso 0.5 1 calc PR . 1
H14B H 0.496 0.5663 0.6338 0.045 Uiso 0.5 1 calc PR . 1
H14C H 0.5377 0.4651 0.6041 0.045 Uiso 0.5 1 calc PR . 1
N1 N 0.1501(9) -0.1556(11) 0.6409(8) 0.027(3) Uani 0.5 1 d PD A 1
H11N H 0.175(13) -0.207(14) 0.620(15) 0.04 Uiso 0.5 1 d PD B 1
N2 N 0.1357(14) -0.0846(19) 0.5239(17) 0.014(5) Uani 0.5 1 d PDU A 1
H21N H 0.171(10) -0.132(13) 0.513(16) 0.022 Uiso 0.5 1 d PD C 1
N3 N 0.1433(3) -0.0046(4) 0.4774(3) 0.0328(14) Uani 1 1 d . . .
N4 N 0.3097(3) 0.3083(4) 0.4305(3) 0.0282(13) Uani 1 1 d U . .
N5 N 0.3412(13) 0.4025(16) 0.4667(14) 0.021(4) Uani 0.5 1 d PDU . 1
H51N H 0.308(8) 0.455(8) 0.471(8) 0.032 Uiso 0.5 1 d PD D 1
N6 N 0.4196(7) 0.4846(10) 0.5578(7) 0.019(3) Uani 0.5 1 d PDU . 1
H61N H 0.397(6) 0.539(5) 0.535(6) 0.028 Uiso 0.5 1 d PD E 1
Ag1B Ag 0.39414(17) 0.12951(17) 0.44219(14) 0.0264(5) Uani 0.5 1 d P . 2
S1B S 0.4780(3) 0.2463(4) 0.5226(3) 0.0305(11) Uani 0.5 1 d P . 2
S2B S 0.1267(3) -0.0096(4) 0.6486(3) 0.0338(11) Uani 0.5 1 d P . 2
C1B C 0.5218(10) 0.4250(14) 0.6218(8) 0.046(4) Uani 0.5 1 d P . 2
H1D H 0.506 0.3852 0.6654 0.069 Uiso 0.5 1 calc PR . 2
H1E H 0.5389 0.4934 0.6392 0.069 Uiso 0.5 1 calc PR . 2
H1F H 0.5673 0.3909 0.5998 0.069 Uiso 0.5 1 calc PR . 2
C2B C 0.4271(10) 0.3564(14) 0.5171(10) 0.019(4) Uani 0.5 1 d PU . 2
C13B C 0.1434(18) -0.1111(19) 0.5911(19) 0.035(7) Uani 0.5 1 d PU A 2
C14B C 0.1386(10) -0.2307(14) 0.7008(10) 0.046(5) Uani 0.5 1 d PU A 2
H14D H 0.1712 -0.1848 0.7358 0.07 Uiso 0.5 1 calc PR A 2
H14E H 0.1563 -0.3013 0.7109 0.07 Uiso 0.5 1 calc PR A 2
H14F H 0.0805 -0.224 0.7091 0.07 Uiso 0.5 1 calc PR A 2
N1B N 0.4496(9) 0.4332(11) 0.5615(8) 0.031(3) Uani 0.5 1 d PD . 2
H12N H 0.462(5) 0.496(5) 0.574(11) 0.047 Uiso 0.5 1 d PD F 2
N2B N 0.3627(12) 0.3798(15) 0.4628(14) 0.023(5) Uani 0.5 1 d PDU . 2
H22N H 0.333(12) 0.437(10) 0.465(6) 0.035 Uiso 0.5 1 d PD G 2
N5B N 0.1510(17) -0.104(2) 0.5142(17) 0.040(7) Uani 0.5 1 d PD A 2
H52N H 0.168(10) -0.165(7) 0.502(13) 0.06 Uiso 0.5 1 d PD H 2
N6B N 0.1502(10) -0.2034(15) 0.6198(12) 0.035(5) Uani 0.5 1 d PDU A 2
H62N H 0.189(8) -0.242(12) 0.603(11) 0.053 Uiso 0.5 1 d PD I 2
C3 C 0.1199(4) -0.1136(5) 0.3624(4) 0.0399(19) Uani 1 1 d . . .
H3A H 0.1699 -0.155 0.3698 0.06 Uiso 1 1 calc R A .
H3B H 0.1061 -0.1012 0.3074 0.06 Uiso 1 1 calc R . .
H3C H 0.0748 -0.15 0.3831 0.06 Uiso 1 1 calc R . .
C4 C 0.1338(4) -0.0137(5) 0.4033(4) 0.0275(15) Uani 1 1 d . A .
C5 C 0.1399(4) 0.0822(4) 0.3589(3) 0.0225(14) Uani 1 1 d . . .
C6 C 0.0886(4) 0.0981(5) 0.2929(4) 0.0318(17) Uani 1 1 d . A .
H6 H 0.0506 0.0466 0.2752 0.038 Uiso 1 1 calc R . .
C7 C 0.0918(4) 0.1881(5) 0.2521(4) 0.0365(17) Uani 1 1 d . . .
H7 H 0.0563 0.1983 0.2065 0.044 Uiso 1 1 calc R A .
C8 C 0.1470(4) 0.2632(5) 0.2780(4) 0.0300(16) Uani 1 1 d . . .
H8 H 0.1491 0.3252 0.2501 0.036 Uiso 1 1 calc R . .
C9 C 0.1996(4) 0.2488(5) 0.3444(3) 0.0243(15) Uani 1 1 d . . .
C10 C 0.1945(3) 0.1583(4) 0.3842(3) 0.0193(13) Uani 1 1 d . . .
H10 H 0.2294 0.1481 0.4301 0.023 Uiso 1 1 calc R . .
C11 C 0.2477(4) 0.4341(5) 0.3350(4) 0.0374(18) Uani 1 1 d . . .
H11A H 0.1994 0.4689 0.3514 0.056 Uiso 1 1 calc R . .
H11B H 0.2411 0.4254 0.2791 0.056 Uiso 1 1 calc R . .
H11C H 0.2967 0.4752 0.3496 0.056 Uiso 1 1 calc R . .
C12 C 0.2567(4) 0.3307(4) 0.3733(3) 0.0245(15) Uani 1 1 d . . .
S3 S 0.2461(3) 0.6533(2) 0.52462(19) 0.0302(8) Uani 0.5 1 d P J -1
O1 O 0.2003(7) 0.7304(8) 0.4778(6) 0.041(3) Uani 0.5 1 d PDU J -1
O2 O 0.2218(5) 0.5511(6) 0.4968(7) 0.034(3) Uani 0.5 1 d P J -1
O3 O 0.2275(6) 0.6670(7) 0.6030(6) 0.043(3) Uani 0.5 1 d P J -1
O4 O 0.3319(6) 0.6661(8) 0.5163(7) 0.048(3) Uani 0.5 1 d P J -1
O5 O 0.0722(8) 0.6359(8) 0.3879(6) 0.069(3) Uani 0.5 1 d PD K -1
H51O H 0.0868 0.6312 0.3402 0.083 Uiso 0.5 1 d PD L -1
H52O H 0.119(3) 0.643(5) 0.4223(16) 0.083 Uiso 0.5 1 d PD M -1



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 S2 2.401(5) . ?
Ag1 S1 2.428(4) 2_556 ?
Ag1 N4 2.494(6) . ?
S1 C2 1.73(2) . ?
S1 Ag1 2.428(4) 2_556 ?
S2 C13 1.673(15) . ?
C1 N1 1.44(2) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 N1 1.31(3) . ?
C2 N2 1.34(4) . ?
C13 N6 1.33(2) . ?
C13 N5 1.34(3) . ?
C14 N6 1.493(19) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C14 H12N 0.88(19) . ?
N1 H11N 0.88(2) . ?
N2 N3 1.34(3) . ?
N2 H21N 0.88(2) . ?
N2 H52N 1.26(6) . ?
N3 C4 1.296(8) . ?
N3 N5B 1.45(3) . ?
N3 Ag1B 2.370(6) 2_556 ?
N4 C12 1.294(8) . ?
N4 N2B 1.36(2) . ?
N4 N5 1.46(2) . ?
N5 H51N 0.88(2) . ?
N6 H61N 0.88(2) . ?
Ag1B N3 2.370(6) 2_556 ?
Ag1B S1B 2.416(5) . ?
Ag1B S2B 2.421(5) 2_556 ?
S1B C2B 1.665(19) . ?
S2B C13B 1.71(2) . ?
S2B Ag1B 2.421(5) 2_556 ?
C1B N1B 1.51(2) . ?
C1B H1D 0.98 . ?
C1B H1E 0.98 . ?
C1B H1F 0.98 . ?
C2B N1B 1.30(2) . ?
C2B N2B 1.38(3) . ?
C13B N6B 1.31(3) . ?
C13B N5B 1.37(5) . ?
C14B N6B 1.49(3) . ?
C14B H14D 0.98 . ?
C14B H14E 0.98 . ?
C14B H14F 0.98 . ?
N1B H12N 0.87(2) . ?
N2B H22N 0.90(2) . ?
N5B H52N 0.88(2) . ?
N6B H62N 0.89(2) . ?
C3 C4 1.500(9) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C5 1.485(8) . ?
C5 C6 1.377(8) . ?
C5 C10 1.385(8) . ?
C6 C7 1.383(9) . ?
C6 H6 0.95 . ?
C7 C8 1.384(9) . ?
C7 H7 0.95 . ?
C8 C9 1.392(8) . ?
C8 H8 0.95 . ?
C9 C10 1.381(8) . ?
C9 C12 1.481(8) . ?
C10 H10 0.95 . ?
C11 C12 1.514(8) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
S3 O4 1.438(11) . ?
S3 O3 1.444(10) . ?
S3 O1 1.460(10) . ?
S3 O2 1.467(9) . ?
O5 H51O 0.893(11) . ?
O5 H52O 0.93(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
S2 Ag1 S1 155.1(2) . 2_556 ?
S2 Ag1 N4 76.90(18) . . ?
S1 Ag1 N4 115.49(19) 2_556 . ?
C2 S1 Ag1 103.7(8) . 2_556 ?
C13 S2 Ag1 105.0(7) . . ?
N1 C2 N2 116(2) . . ?
N1 C2 S1 119.5(16) . . ?
N2 C2 S1 124.6(19) . . ?
N6 C13 N5 112.4(15) . . ?
N6 C13 S2 121.5(14) . . ?
N5 C13 S2 126.1(16) . . ?
N6 C13 H22N 95(5) . . ?
S2 C13 H22N 143(4) . . ?
H14A C14 H12N 129.8 . . ?
H14B C14 H12N 103.2 . . ?
H14C C14 H12N 93.6 . . ?
C2 N1 C1 125.1(16) . . ?
C2 N1 H11N 119(10) . . ?
C1 N1 H11N 115(10) . . ?
C2 N1 H62N 117(8) . . ?
C1 N1 H62N 117(8) . . ?
N3 N2 C2 122(2) . . ?
N3 N2 H21N 108(10) . . ?
C2 N2 H21N 112(10) . . ?
N3 N2 H52N 114(10) . . ?
C2 N2 H52N 116(10) . . ?
C4 N3 N2 121.8(12) . . ?
C4 N3 N5B 111.1(12) . . ?
C4 N3 Ag1B 130.5(5) . 2_556 ?
N2 N3 Ag1B 100.0(10) . 2_556 ?
N5B N3 Ag1B 114.6(11) . 2_556 ?
C12 N4 N2B 121.2(10) . . ?
C12 N4 N5 109.1(10) . . ?
C12 N4 Ag1 133.0(4) . . ?
N2B N4 Ag1 94.7(8) . . ?
N5 N4 Ag1 112.0(8) . . ?
C13 N5 N4 118.6(16) . . ?
C13 N5 H51N 115(10) . . ?
N4 N5 H51N 120(10) . . ?
C13 N5 H22N 107(10) . . ?
N4 N5 H22N 135(10) . . ?
C13 N6 C14 121.1(13) . . ?
C13 N6 H61N 115(8) . . ?
C14 N6 H61N 121(8) . . ?
C13 N6 H12N 118(3) . . ?
H61N N6 H12N 110(10) . . ?
N3 Ag1B S1B 106.8(2) 2_556 . ?
N3 Ag1B S2B 78.67(19) 2_556 2_556 ?
S1B Ag1B S2B 153.5(2) . 2_556 ?
C2B S1B Ag1B 105.1(6) . . ?
C13B S2B Ag1B 102.7(11) . 2_556 ?
N1B C1B H1D 109.5 . . ?
N1B C1B H1E 109.5 . . ?
H1D C1B H1E 109.5 . . ?
N1B C1B H1F 109.5 . . ?
H1D C1B H1F 109.5 . . ?
H1E C1B H1F 109.5 . . ?
H1D C1B H12N 122.9 . . ?
H1E C1B H12N 76.1 . . ?
H1F C1B H12N 122.1 . . ?
N1B C2B N2B 113.0(18) . . ?
N1B C2B S1B 121.6(15) . . ?
N2B C2B S1B 125.2(15) . . ?
N6B C13B N5B 115(2) . . ?
N6B C13B S2B 120(2) . . ?
N5B C13B S2B 124(2) . . ?
N5B C13B H11N 110(9) . . ?
S2B C13B H11N 123(9) . . ?
N6B C13B H21N 99(8) . . ?
S2B C13B H21N 139(8) . . ?
H11N C13B H21N 92(10) . . ?
N6B C14B H14D 109.5 . . ?
N6B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N6B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C2B N1B C1B 121.2(16) . . ?
C2B N1B H12N 158(10) . . ?
C1B N1B H12N 75(10) . . ?
N4 N2B C2B 123.0(16) . . ?
N4 N2B H51N 98(7) . . ?
C2B N2B H51N 124(6) . . ?
N4 N2B H22N 106(10) . . ?
C2B N2B H22N 122(10) . . ?
C13B N5B N3 119(2) . . ?
C13B N5B H21N 97(10) . . ?
N3 N5B H21N 133(10) . . ?
C13B N5B H52N 103(10) . . ?
N3 N5B H52N 136(10) . . ?
C13B N6B C14B 125(2) . . ?
C13B N6B H11N 99(10) . . ?
C13B N6B H62N 116(10) . . ?
C14B N6B H62N 110(10) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 C5 116.0(5) . . ?
N3 C4 C3 123.8(6) . . ?
C5 C4 C3 120.2(5) . . ?
C6 C5 C10 118.8(6) . . ?
C6 C5 C4 120.1(6) . . ?
C10 C5 C4 121.1(5) . . ?
C5 C6 C7 120.9(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 119.5(6) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 120.7(6) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 118.4(6) . . ?
C10 C9 C12 121.1(6) . . ?
C8 C9 C12 120.4(5) . . ?
C9 C10 C5 121.7(6) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C9 117.1(5) . . ?
N4 C12 C11 125.1(5) . . ?
C9 C12 C11 117.8(5) . . ?
O4 S3 O3 112.3(7) . . ?
O4 S3 O1 108.5(8) . . ?
O3 S3 O1 107.6(5) . . ?
O4 S3 O2 108.0(6) . . ?
O3 S3 O2 110.7(6) . . ?
O1 S3 O2 109.7(6) . . ?
H51O O5 H52O 110(3) . . ?

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
S1 Ag1 S2 C13 121.9(8) 2_556 . . . ?
N4 Ag1 S2 C13 -1.3(6) . . . . ?
Ag1 S1 C2 N1 172.6(15) 2_556 . . . ?
Ag1 S1 C2 N2 -15(2) 2_556 . . . ?
Ag1 S2 C13 N6 176.4(12) . . . . ?
Ag1 S2 C13 N5 -6(2) . . . . ?
N2 C2 N1 C1 -173.4(19) . . . . ?
S1 C2 N1 C1 0(3) . . . . ?
N1 C2 N2 N3 -159.8(18) . . . . ?
S1 C2 N2 N3 27(3) . . . . ?
C2 N2 N3 C4 -169.2(17) . . . . ?
C2 N2 N3 N5B 140(9) . . . . ?
C2 N2 N3 Ag1B -17(2) . . . 2_556 ?
S2 Ag1 N4 C12 156.6(6) . . . . ?
S1 Ag1 N4 C12 -0.5(6) 2_556 . . . ?
S2 Ag1 N4 N2B 14.6(10) . . . . ?
S1 Ag1 N4 N2B -142.4(10) 2_556 . . . ?
S2 Ag1 N4 N5 7.2(11) . . . . ?
S1 Ag1 N4 N5 -149.8(11) 2_556 . . . ?
N6 C13 N5 N4 -168.7(15) . . . . ?
S2 C13 N5 N4 13(3) . . . . ?
C12 N4 N5 C13 -169.6(16) . . . . ?
N2B N4 N5 C13 -36(4) . . . . ?
Ag1 N4 N5 C13 -13(2) . . . . ?
N5 C13 N6 C14 177.9(16) . . . . ?
S2 C13 N6 C14 -4(2) . . . . ?
N3 Ag1B S1B C2B -118.7(6) 2_556 . . . ?
S2B Ag1B S1B C2B 142.9(7) 2_556 . . . ?
Ag1B S1B C2B N1B 170.9(12) . . . . ?
Ag1B S1B C2B N2B -14.7(17) . . . . ?
Ag1B S2B C13B N6B -174(2) 2_556 . . . ?
Ag1B S2B C13B N5B 6(3) 2_556 . . . ?
N2B C2B N1B C1B -176.7(15) . . . . ?
S1B C2B N1B C1B -2(2) . . . . ?
C12 N4 N2B C2B -171.3(14) . . . . ?
N5 N4 N2B C2B 135(7) . . . . ?
Ag1 N4 N2B C2B -23.1(18) . . . . ?
N1B C2B N2B N4 -154.8(16) . . . . ?
S1B C2B N2B N4 30(3) . . . . ?
N6B C13B N5B N3 179(2) . . . . ?
S2B C13B N5B N3 -1(4) . . . . ?
C4 N3 N5B C13B -166(2) . . . . ?
N2 N3 N5B C13B -31(6) . . . . ?
Ag1B N3 N5B C13B -5(3) 2_556 . . . ?
N5B C13B N6B C14B -176(2) . . . . ?
S2B C13B N6B C14B 5(3) . . . . ?
N2 N3 C4 C5 177.0(12) . . . . ?
N5B N3 C4 C5 -169.7(13) . . . . ?
Ag1B N3 C4 C5 34.0(9) 2_556 . . . ?
N2 N3 C4 C3 -4.8(15) . . . . ?
N5B N3 C4 C3 8.6(15) . . . . ?
Ag1B N3 C4 C3 -147.7(5) 2_556 . . . ?
N3 C4 C5 C6 -141.6(6) . . . . ?
C3 C4 C5 C6 40.0(9) . . . . ?
N3 C4 C5 C10 36.0(9) . . . . ?
C3 C4 C5 C10 -142.3(6) . . . . ?
C10 C5 C6 C7 0.5(10) . . . . ?
C4 C5 C6 C7 178.2(6) . . . . ?
C5 C6 C7 C8 -0.2(10) . . . . ?
C6 C7 C8 C9 0.3(10) . . . . ?
C7 C8 C9 C10 -0.7(10) . . . . ?
C7 C8 C9 C12 -178.0(6) . . . . ?
C8 C9 C10 C5 1.0(9) . . . . ?
C12 C9 C10 C5 178.3(5) . . . . ?
C6 C5 C10 C9 -0.9(9) . . . . ?
C4 C5 C10 C9 -178.6(6) . . . . ?
N2B N4 C12 C9 -177.4(11) . . . . ?
N5 N4 C12 C9 -161.5(10) . . . . ?
Ag1 N4 C12 C9 48.5(8) . . . . ?
N2B N4 C12 C11 1.3(13) . . . . ?
N5 N4 C12 C11 17.2(12) . . . . ?
Ag1 N4 C12 C11 -132.8(6) . . . . ?
C10 C9 C12 N4 10.0(9) . . . . ?
C8 C9 C12 N4 -172.8(6) . . . . ?
C10 C9 C12 C11 -168.8(6) . . . . ?
C8 C9 C12 C11 8.4(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H61N O4 0.88(2) 1.99(5) 2.838(17) 161(11) .
N5 H51N O2 0.88(2) 1.98(5) 2.846(19) 167(14) .
N1 H11N O3 0.88(2) 1.90(8) 2.761(17) 165(28) 1_545
N2 H21N O1 0.88(2) 1.98(10) 2.80(2) 154(21) 1_545
O5 H52O O1 0.93(2) 1.95(2) 2.789(16) 150(6) .
N6B H62N O4 0.89(2) 2.41(16) 2.97(2) 122(14) 2_546
N2B H22N O2 0.90(2) 1.89(2) 2.765(19) 162(10) 2_556
N1B H12N O5 0.87(2) 2.05(2) 2.834(18) 149(6) 2_556

# END of CIF
_chemical_name_common            AgR8
####################################################################### 
# 
# 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_AgDABMe
_database_code_depnum_ccdc_archive 'CCDC 2114158'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza'
;Unidade de Difraccion de Raios X Edificio CACTUS Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;

_audit_creation_date             2016-03-08T15:48:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C56 H72 Ag8 N24 S8'
_chemical_formula_sum            'C56 H72 Ag8 N24 S8'
_chemical_formula_weight         2200.82
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n 2'
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_Int_Tables_number      34
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.7941(5)
_cell_length_b                   17.6381(9)
_cell_length_c                   18.6154(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3544.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1959
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      30.04
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160

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

_exptl_absorpt_coefficient_mu    2.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2014/5'
_exptl_absorpt_correction_T_min  0.7828
_exptl_absorpt_correction_T_max  0.8880
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.867

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_number            83075
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         31.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.947
_reflns_number_total             11795
_reflns_number_gt                10631
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+0.4833P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11795
_refine_ls_number_parameters     454
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0421
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.427(18)
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.113

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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
C1 C -0.2945(5) -0.0223(3) 0.0793(2) 0.0273(11) Uani 1 1 d . . . . .
H1A H -0.2441 -0.0333 0.1219 0.041 Uiso 1 1 calc R U . . .
H1B H -0.3379 -0.0684 0.0642 0.041 Uiso 1 1 calc R U . . .
H1C H -0.3551 0.0172 0.0909 0.041 Uiso 1 1 calc R U . . .
C2 C -0.1531(4) 0.0706(2) 0.0237(2) 0.0141(8) Uani 1 1 d . . . . .
C3 C -0.2585(4) 0.2260(2) 0.1626(2) 0.0186(9) Uani 1 1 d . . . . .
H3A H -0.3289 0.2247 0.1294 0.028 Uiso 1 1 calc R U . . .
H3B H -0.2671 0.2694 0.1951 0.028 Uiso 1 1 calc R U . . .
H3C H -0.2564 0.179 0.1906 0.028 Uiso 1 1 calc R U . . .
C4 C -0.1405(3) 0.2336(2) 0.1207(2) 0.0115(8) Uani 1 1 d . . . . .
C5 C -0.0668(4) 0.3046(2) 0.1261(2) 0.0119(8) Uani 1 1 d . . . . .
C6 C -0.0456(4) 0.3365(2) 0.1939(2) 0.0144(8) Uani 1 1 d . . . . .
H6 H -0.0867 0.3167 0.2349 0.017 Uiso 1 1 calc R U . . .
C7 C 0.0351(4) 0.3968(2) 0.2010(2) 0.0152(8) Uani 1 1 d . . . . .
H7 H 0.0519 0.417 0.2473 0.018 Uiso 1 1 calc R U . . .
C8 C 0.0919(4) 0.4283(2) 0.1409(2) 0.0123(8) Uani 1 1 d . . . . .
H8 H 0.1476 0.4696 0.1466 0.015 Uiso 1 1 calc R U . . .
C9 C 0.0681(4) 0.4000(2) 0.0724(2) 0.0115(8) Uani 1 1 d . . . . .
C10 C -0.0112(4) 0.3380(2) 0.0663(2) 0.0113(8) Uani 1 1 d . . . . .
H10 H -0.028 0.3178 0.02 0.014 Uiso 1 1 calc R U . . .
C11 C 0.2484(4) 0.4790(2) 0.0215(2) 0.0185(9) Uani 1 1 d . . . . .
H11A H 0.3009 0.4752 -0.0213 0.028 Uiso 1 1 calc R U . . .
H11B H 0.2921 0.4574 0.0629 0.028 Uiso 1 1 calc R U . . .
H11C H 0.2293 0.5324 0.031 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1300(3) 0.4360(2) 0.0092(2) 0.0095(7) Uani 1 1 d . . . . .
C13 C 0.1237(4) 0.4429(2) -0.1740(2) 0.0106(8) Uani 1 1 d . . . . .
C14 C 0.2874(4) 0.5310(2) -0.2167(2) 0.0183(9) Uani 1 1 d . . . . .
H14A H 0.2498 0.5812 -0.2116 0.027 Uiso 1 1 calc R U . . .
H14B H 0.3436 0.5308 -0.2581 0.027 Uiso 1 1 calc R U . . .
H14C H 0.3341 0.5187 -0.173 0.027 Uiso 1 1 calc R U . . .
C15 C -0.5870(4) 0.3472(3) -0.1838(3) 0.0210(10) Uani 1 1 d . . . . .
H15A H -0.5505 0.3698 -0.2269 0.032 Uiso 1 1 calc R U . . .
H15B H -0.6605 0.3762 -0.1696 0.032 Uiso 1 1 calc R U . . .
H15C H -0.6108 0.2946 -0.1939 0.032 Uiso 1 1 calc R U . . .
C16 C -0.3873(3) 0.3113(2) -0.1316(2) 0.0104(7) Uani 1 1 d . . . . .
C17 C -0.2743(4) 0.2783(2) -0.3285(2) 0.0171(9) Uani 1 1 d . . . . .
H17A H -0.3204 0.2427 -0.3588 0.026 Uiso 1 1 calc R U . . .
H17B H -0.2106 0.3036 -0.3573 0.026 Uiso 1 1 calc R U . . .
H17C H -0.3314 0.3163 -0.309 0.026 Uiso 1 1 calc R U . . .
C18 C -0.2139(4) 0.2359(2) -0.2677(2) 0.0116(8) Uani 1 1 d . . . . .
C19 C -0.1075(4) 0.1864(2) -0.2855(2) 0.0107(8) Uani 1 1 d . . . . .
C20 C -0.0903(4) 0.1626(3) -0.3570(2) 0.0169(9) Uani 1 1 d . . . . .
H20 H -0.1456 0.1798 -0.3932 0.02 Uiso 1 1 calc R U . . .
C21 C 0.0061(4) 0.1144(3) -0.3752(2) 0.0210(10) Uani 1 1 d . . . . .
H21 H 0.0151 0.0979 -0.4235 0.025 Uiso 1 1 calc R U . . .
C22 C 0.0893(4) 0.0901(2) -0.3237(2) 0.0165(9) Uani 1 1 d . . . . .
H22 H 0.1538 0.0561 -0.3364 0.02 Uiso 1 1 calc R U . . .
C23 C 0.0787(4) 0.1155(2) -0.2533(2) 0.0109(8) Uani 1 1 d . . . . .
C24 C -0.0211(3) 0.1617(2) -0.2353(2) 0.0115(8) Uani 1 1 d . . . . .
H24 H -0.0305 0.1771 -0.1867 0.014 Uiso 1 1 calc R U . . .
C25 C 0.2379(4) 0.0195(2) -0.2037(2) 0.0173(9) Uani 1 1 d . . . . .
H25A H 0.3212 0.0243 -0.2242 0.026 Uiso 1 1 calc R U . . .
H25B H 0.188 -0.0143 -0.2338 0.026 Uiso 1 1 calc R U . . .
H25C H 0.2438 -0.0016 -0.1551 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1777(4) 0.0964(2) -0.2005(2) 0.0119(8) Uani 1 1 d . . . . .
C27 C 0.3468(4) 0.1776(2) -0.0652(2) 0.0143(8) Uani 1 1 d . . . . .
C28 C 0.5480(4) 0.1133(3) -0.0595(3) 0.0298(12) Uani 1 1 d . . . . .
H28A H 0.5125 0.0622 -0.0605 0.045 Uiso 1 1 calc R U . . .
H28B H 0.621 0.1138 -0.0283 0.045 Uiso 1 1 calc R U . . .
H28C H 0.5722 0.1282 -0.1083 0.045 Uiso 1 1 calc R U . . .
N1 N -0.2144(4) 0.0039(2) 0.02120(19) 0.0169(8) Uani 1 1 d . . . . .
H1N H -0.204(4) -0.024(3) -0.012(3) 0.02 Uiso 1 1 d . U . . .
N2 N -0.1682(3) 0.11333(19) 0.07952(19) 0.0141(7) Uani 1 1 d . . . . .
N3 N -0.0979(3) 0.1799(2) 0.07983(18) 0.0120(7) Uani 1 1 d . . . . .
N4 N 0.0812(3) 0.42899(18) -0.05379(17) 0.0091(6) Uani 1 1 d . . . . .
N5 N 0.1462(3) 0.46688(18) -0.10793(17) 0.0102(6) Uani 1 1 d . . . . .
N6 N 0.1914(3) 0.4751(2) -0.22746(19) 0.0133(7) Uani 1 1 d . . . . .
H6N H 0.172(4) 0.464(3) -0.267(2) 0.016 Uiso 1 1 d . U . . .
N7 N -0.4967(3) 0.3485(2) -0.12566(19) 0.0150(7) Uani 1 1 d . . . . .
H7N H -0.518(4) 0.363(2) -0.084(3) 0.018 Uiso 1 1 d . U . . .
N8 N -0.3618(3) 0.28246(18) -0.19409(18) 0.0122(7) Uani 1 1 d . . . . .
N9 N -0.2523(3) 0.24128(19) -0.20165(18) 0.0115(7) Uani 1 1 d . . . . .
N10 N 0.2135(3) 0.14941(19) -0.15726(17) 0.0114(7) Uani 1 1 d . . . . .
N11 N 0.3176(3) 0.13067(19) -0.11668(17) 0.0135(7) Uani 1 1 d . . . . .
N12 N 0.4564(3) 0.1664(2) -0.0321(2) 0.0184(8) Uani 1 1 d . . . . .
H12N H 0.476(4) 0.198(3) -0.003(3) 0.022 Uiso 1 1 d . U . . .
S1 S -0.06563(10) 0.08893(6) -0.05510(6) 0.0152(2) Uani 1 1 d . . . . .
S2 S 0.02314(9) 0.37078(6) -0.20385(5) 0.01095(19) Uani 1 1 d . . . . .
S3 S -0.29883(9) 0.31251(6) -0.05108(5) 0.01152(19) Uani 1 1 d . . . . .
S4 S 0.25975(9) 0.25410(6) -0.02922(5) 0.0148(2) Uani 1 1 d . . . . .
Ag4 Ag -0.16818(3) 0.20591(2) -0.08805(2) 0.01335(6) Uani 1 1 d . . . . .
Ag1 Ag 0.06785(3) 0.18889(2) -0.00052(2) 0.01589(7) Uani 1 1 d . . . . .
Ag2 Ag 0.12457(3) 0.26922(2) -0.13909(2) 0.01343(6) Uani 1 1 d . . . . .
Ag3 Ag -0.11250(2) 0.37884(2) -0.09395(2) 0.01328(6) Uani 1 1 d . . . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.460(6) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 N2 1.294(5) . ?
C2 N1 1.350(5) . ?
C2 S1 1.774(4) . ?
C3 C4 1.499(6) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 N3 1.298(5) . ?
C4 C5 1.487(6) . ?
C5 C10 1.395(5) . ?
C5 C6 1.400(5) . ?
C6 C7 1.382(6) . ?
C6 H6 0.95 . ?
C7 C8 1.392(5) . ?
C7 H7 0.95 . ?
C8 C9 1.392(5) . ?
C8 H8 0.95 . ?
C9 C10 1.394(5) . ?
C9 C12 1.495(5) . ?
C10 H10 0.95 . ?
C11 C12 1.503(5) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 N4 1.292(5) . ?
C13 N5 1.323(5) . ?
C13 N6 1.359(5) . ?
C13 S2 1.762(4) . ?
C14 N6 1.445(5) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 N7 1.457(5) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N8 1.298(5) . ?
C16 N7 1.356(5) . ?
C16 S3 1.778(4) . ?
C17 C18 1.505(6) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 N9 1.302(5) . ?
C18 C19 1.481(6) . ?
C19 C24 1.390(5) . ?
C19 C20 1.407(5) . ?
C20 C21 1.386(6) . ?
C20 H20 0.95 . ?
C21 C22 1.382(6) . ?
C21 H21 0.95 . ?
C22 C23 1.390(5) . ?
C22 H22 0.95 . ?
C23 C24 1.392(5) . ?
C23 C26 1.490(5) . ?
C24 H24 0.95 . ?
C25 C26 1.506(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N10 1.293(5) . ?
C27 N11 1.305(5) . ?
C27 N12 1.348(5) . ?
C27 S4 1.776(4) . ?
C28 N12 1.454(6) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
N1 H1N 0.81(5) . ?
N2 N3 1.398(5) . ?
N3 Ag1 2.338(3) . ?
N4 N5 1.398(4) . ?
N4 Ag3 2.390(3) . ?
N6 H6N 0.80(4) . ?
N7 H7N 0.84(5) . ?
N8 N9 1.394(4) . ?
N9 Ag4 2.385(3) . ?
N10 N11 1.394(4) . ?
N10 Ag2 2.345(3) . ?
N12 H12N 0.81(5) . ?
S1 Ag4 2.4204(11) . ?
S1 Ag1 2.4933(11) . ?
S2 Ag2 2.4209(10) . ?
S2 Ag3 2.5198(10) . ?
S3 Ag4 2.4490(10) . ?
S3 Ag3 2.4597(10) . ?
S4 Ag1 2.4286(11) . ?
S4 Ag2 2.5266(11) . ?
Ag4 Ag1 3.0390(4) . ?
Ag4 Ag3 3.1107(4) . ?
Ag1 Ag2 3.0061(5) . ?
Ag2 Ag3 3.3155(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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 N1 118.2(4) . . ?
N2 C2 S1 128.7(3) . . ?
N1 C2 S1 113.0(3) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 C5 117.7(3) . . ?
N3 C4 C3 122.7(4) . . ?
C5 C4 C3 119.6(3) . . ?
C10 C5 C6 118.6(4) . . ?
C10 C5 C4 122.1(4) . . ?
C6 C5 C4 119.2(4) . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120 . . ?
C5 C6 H6 120 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 118.0(4) . . ?
C8 C9 C12 119.0(3) . . ?
C10 C9 C12 122.9(4) . . ?
C9 C10 C5 122.0(4) . . ?
C9 C10 H10 119 . . ?
C5 C10 H10 119 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C9 119.4(3) . . ?
N4 C12 C11 122.2(4) . . ?
C9 C12 C11 118.3(3) . . ?
N5 C13 N6 116.6(3) . . ?
N5 C13 S2 129.6(3) . . ?
N6 C13 S2 113.7(3) . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C15 H15A 109.5 . . ?
N7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N8 C16 N7 116.6(4) . . ?
N8 C16 S3 130.3(3) . . ?
N7 C16 S3 113.1(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N9 C18 C19 120.1(4) . . ?
N9 C18 C17 122.4(4) . . ?
C19 C18 C17 117.5(3) . . ?
C24 C19 C20 117.0(4) . . ?
C24 C19 C18 123.8(3) . . ?
C20 C19 C18 119.3(4) . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 120 . . ?
C23 C22 H22 120 . . ?
C22 C23 C24 118.6(4) . . ?
C22 C23 C26 119.4(3) . . ?
C24 C23 C26 122.0(3) . . ?
C19 C24 C23 122.8(4) . . ?
C19 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N10 C26 C23 117.5(3) . . ?
N10 C26 C25 123.2(4) . . ?
C23 C26 C25 119.2(4) . . ?
N11 C27 N12 117.1(4) . . ?
N11 C27 S4 129.1(3) . . ?
N12 C27 S4 113.8(3) . . ?
N12 C28 H28A 109.5 . . ?
N12 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N12 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 N1 C1 122.7(4) . . ?
C2 N1 H1N 119(3) . . ?
C1 N1 H1N 118(3) . . ?
C2 N2 N3 115.1(3) . . ?
C4 N3 N2 115.0(3) . . ?
C4 N3 Ag1 126.6(3) . . ?
N2 N3 Ag1 118.0(2) . . ?
C12 N4 N5 113.8(3) . . ?
C12 N4 Ag3 132.6(3) . . ?
N5 N4 Ag3 113.0(2) . . ?
C13 N5 N4 115.1(3) . . ?
C13 N6 C14 124.7(3) . . ?
C13 N6 H6N 116(3) . . ?
C14 N6 H6N 119(3) . . ?
C16 N7 C15 121.0(3) . . ?
C16 N7 H7N 117(3) . . ?
C15 N7 H7N 120(3) . . ?
C16 N8 N9 118.3(3) . . ?
C18 N9 N8 113.8(3) . . ?
C18 N9 Ag4 134.3(3) . . ?
N8 N9 Ag4 111.7(2) . . ?
C26 N10 N11 114.0(3) . . ?
C26 N10 Ag2 128.3(3) . . ?
N11 N10 Ag2 117.7(2) . . ?
C27 N11 N10 116.3(3) . . ?
C27 N12 C28 122.1(4) . . ?
C27 N12 H12N 116(3) . . ?
C28 N12 H12N 120(3) . . ?
C2 S1 Ag4 96.97(14) . . ?
C2 S1 Ag1 95.71(14) . . ?
Ag4 S1 Ag1 76.40(3) . . ?
C13 S2 Ag2 95.63(14) . . ?
C13 S2 Ag3 93.50(14) . . ?
Ag2 S2 Ag3 84.27(3) . . ?
C16 S3 Ag4 93.60(12) . . ?
C16 S3 Ag3 99.87(12) . . ?
Ag4 S3 Ag3 78.65(3) . . ?
C27 S4 Ag1 100.03(13) . . ?
C27 S4 Ag2 94.63(14) . . ?
Ag1 S4 Ag2 74.67(3) . . ?
N9 Ag4 S1 128.46(8) . . ?
N9 Ag4 S3 80.15(8) . . ?
S1 Ag4 S3 147.85(4) . . ?
N9 Ag4 Ag1 145.14(8) . . ?
S1 Ag4 Ag1 52.88(3) . . ?
S3 Ag4 Ag1 114.08(3) . . ?
N9 Ag4 Ag3 77.63(8) . . ?
S1 Ag4 Ag3 139.15(3) . . ?
S3 Ag4 Ag3 50.83(2) . . ?
Ag1 Ag4 Ag3 87.351(11) . . ?
N3 Ag1 S4 145.65(9) . . ?
N3 Ag1 S1 76.74(9) . . ?
S4 Ag1 S1 137.57(4) . . ?
N3 Ag1 Ag2 137.46(8) . . ?
S4 Ag1 Ag2 54.15(3) . . ?
S1 Ag1 Ag2 95.81(3) . . ?
N3 Ag1 Ag4 73.02(8) . . ?
S4 Ag1 Ag4 123.39(3) . . ?
S1 Ag1 Ag4 50.72(2) . . ?
Ag2 Ag1 Ag4 70.375(11) . . ?
N10 Ag2 S2 141.25(8) . . ?
N10 Ag2 S4 77.60(8) . . ?
S2 Ag2 S4 137.94(4) . . ?
N10 Ag2 Ag1 77.43(8) . . ?
S2 Ag2 Ag1 133.15(3) . . ?
S4 Ag2 Ag1 51.18(2) . . ?
N10 Ag2 Ag3 151.37(8) . . ?
S2 Ag2 Ag3 49.13(2) . . ?
S4 Ag2 Ag3 107.58(3) . . ?
Ag1 Ag2 Ag3 84.269(11) . . ?
N4 Ag3 S3 142.17(8) . . ?
N4 Ag3 S2 76.50(8) . . ?
S3 Ag3 S2 135.37(3) . . ?
N4 Ag3 Ag4 121.39(7) . . ?
S3 Ag3 Ag4 50.52(2) . . ?
S2 Ag3 Ag4 94.91(2) . . ?
N4 Ag3 Ag2 67.66(7) . . ?
S3 Ag3 Ag2 115.85(3) . . ?
S2 Ag3 Ag2 46.60(2) . . ?
Ag4 Ag3 Ag2 65.562(10) . . ?

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
N3 C4 C5 C10 41.9(5) . . . . ?
C3 C4 C5 C10 -138.9(4) . . . . ?
N3 C4 C5 C6 -134.0(4) . . . . ?
C3 C4 C5 C6 45.1(5) . . . . ?
C10 C5 C6 C7 -4.1(6) . . . . ?
C4 C5 C6 C7 172.0(4) . . . . ?
C5 C6 C7 C8 2.6(6) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C8 C9 C10 -1.9(6) . . . . ?
C7 C8 C9 C12 179.3(4) . . . . ?
C8 C9 C10 C5 0.4(6) . . . . ?
C12 C9 C10 C5 179.1(4) . . . . ?
C6 C5 C10 C9 2.6(6) . . . . ?
C4 C5 C10 C9 -173.4(4) . . . . ?
C8 C9 C12 N4 -157.2(4) . . . . ?
C10 C9 C12 N4 24.0(6) . . . . ?
C8 C9 C12 C11 23.2(5) . . . . ?
C10 C9 C12 C11 -155.5(4) . . . . ?
N9 C18 C19 C24 -19.9(6) . . . . ?
C17 C18 C19 C24 160.5(4) . . . . ?
N9 C18 C19 C20 160.6(4) . . . . ?
C17 C18 C19 C20 -19.0(6) . . . . ?
C24 C19 C20 C21 2.4(6) . . . . ?
C18 C19 C20 C21 -178.1(4) . . . . ?
C19 C20 C21 C22 -1.6(7) . . . . ?
C20 C21 C22 C23 -1.6(7) . . . . ?
C21 C22 C23 C24 3.8(6) . . . . ?
C21 C22 C23 C26 -172.6(4) . . . . ?
C20 C19 C24 C23 -0.1(6) . . . . ?
C18 C19 C24 C23 -179.6(4) . . . . ?
C22 C23 C24 C19 -3.0(6) . . . . ?
C26 C23 C24 C19 173.3(4) . . . . ?
C22 C23 C26 N10 137.4(4) . . . . ?
C24 C23 C26 N10 -38.9(5) . . . . ?
C22 C23 C26 C25 -37.8(5) . . . . ?
C24 C23 C26 C25 145.9(4) . . . . ?
N2 C2 N1 C1 -1.2(6) . . . . ?
S1 C2 N1 C1 -178.6(3) . . . . ?
N1 C2 N2 N3 177.4(3) . . . . ?
S1 C2 N2 N3 -5.6(5) . . . . ?
C5 C4 N3 N2 177.1(3) . . . . ?
C3 C4 N3 N2 -2.0(6) . . . . ?
C5 C4 N3 Ag1 -10.0(5) . . . . ?
C3 C4 N3 Ag1 170.9(3) . . . . ?
C2 N2 N3 C4 157.8(4) . . . . ?
C2 N2 N3 Ag1 -15.7(4) . . . . ?
C9 C12 N4 N5 178.4(3) . . . . ?
C11 C12 N4 N5 -2.0(5) . . . . ?
C9 C12 N4 Ag3 8.4(5) . . . . ?
C11 C12 N4 Ag3 -172.0(3) . . . . ?
N6 C13 N5 N4 -175.8(3) . . . . ?
S2 C13 N5 N4 0.6(5) . . . . ?
C12 N4 N5 C13 159.9(3) . . . . ?
Ag3 N4 N5 C13 -28.0(4) . . . . ?
N5 C13 N6 C14 2.2(6) . . . . ?
S2 C13 N6 C14 -174.8(3) . . . . ?
N8 C16 N7 C15 7.8(6) . . . . ?
S3 C16 N7 C15 -173.9(3) . . . . ?
N7 C16 N8 N9 -177.6(3) . . . . ?
S3 C16 N8 N9 4.4(6) . . . . ?
C19 C18 N9 N8 -172.7(3) . . . . ?
C17 C18 N9 N8 6.9(5) . . . . ?
C19 C18 N9 Ag4 14.0(6) . . . . ?
C17 C18 N9 Ag4 -166.4(3) . . . . ?
C16 N8 N9 C18 -158.8(4) . . . . ?
C16 N8 N9 Ag4 16.1(4) . . . . ?
C23 C26 N10 N11 -171.4(3) . . . . ?
C25 C26 N10 N11 3.6(5) . . . . ?
C23 C26 N10 Ag2 9.3(5) . . . . ?
C25 C26 N10 Ag2 -175.7(3) . . . . ?
N12 C27 N11 N10 -170.8(3) . . . . ?
S4 C27 N11 N10 11.4(5) . . . . ?
C26 N10 N11 C27 -170.6(3) . . . . ?
Ag2 N10 N11 C27 8.8(4) . . . . ?
N11 C27 N12 C28 10.2(6) . . . . ?
S4 C27 N12 C28 -171.7(3) . . . . ?
N2 C2 S1 Ag4 -56.7(4) . . . . ?
N1 C2 S1 Ag4 120.4(3) . . . . ?
N2 C2 S1 Ag1 20.3(4) . . . . ?
N1 C2 S1 Ag1 -162.7(3) . . . . ?
N5 C13 S2 Ag2 -61.0(4) . . . . ?
N6 C13 S2 Ag2 115.5(3) . . . . ?
N5 C13 S2 Ag3 23.5(4) . . . . ?
N6 C13 S2 Ag3 -160.0(3) . . . . ?
N8 C16 S3 Ag4 -20.2(4) . . . . ?
N7 C16 S3 Ag4 161.8(3) . . . . ?
N8 C16 S3 Ag3 58.9(4) . . . . ?
N7 C16 S3 Ag3 -119.1(3) . . . . ?
N11 C27 S4 Ag1 53.5(4) . . . . ?
N12 C27 S4 Ag1 -124.4(3) . . . . ?
N11 C27 S4 Ag2 -21.7(4) . . . . ?
N12 C27 S4 Ag2 160.4(3) . . . . ?


# END of CIF
_chemical_name_systematic        Ag8L4
