# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_d19984
_database_code_depnum_ccdc_archive 'CCDC 1906953'
loop_
_audit_author_name
_audit_author_address
'Ting-Sen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H112 Ag4 N16 O8 S2'
_chemical_formula_sum            'C96 H112 Ag4 N16 O8 S2'
_chemical_formula_weight         2113.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   9.384(3)
_cell_length_b                   15.712(6)
_cell_length_c                   17.847(7)
_cell_angle_alpha                65.553(12)
_cell_angle_beta                 86.379(10)
_cell_angle_gamma                80.780(11)
_cell_volume                     2364.4(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.323
_cell_measurement_theta_max      24.075

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6070
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  'D8 Venture'
_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            50510
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.19
_reflns_number_total             8462
_reflns_number_gt                5757
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_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)+(0.0351P)²+2.3802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8462
_refine_ls_number_parameters     576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.001

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 0.0292(4) 0.6007(3) 0.3833(3) 0.0365(10) Uani 1 1 d . . .
C2 C 0.0444(5) 0.6725(3) 0.4152(3) 0.0466(11) Uani 1 1 d . . .
H2A H 0.1018 0.7190 0.3766 0.070 Uiso 1 1 calc R . .
H2B H 0.0929 0.6413 0.4689 0.070 Uiso 1 1 calc R . .
H2C H -0.0514 0.7046 0.4212 0.070 Uiso 1 1 calc R . .
C3 C -0.0608(4) 0.6076(3) 0.3209(3) 0.0367(10) Uani 1 1 d . . .
C4 C -0.1614(4) 0.6946(3) 0.2684(3) 0.0448(11) Uani 1 1 d . . .
H4A H -0.2160 0.7225 0.3041 0.054 Uiso 1 1 calc R . .
H4B H -0.2318 0.6762 0.2409 0.054 Uiso 1 1 calc R . .
C5 C -0.0816(4) 0.7681(3) 0.2038(3) 0.0397(11) Uani 1 1 d . . .
C6 C -0.0865(5) 0.8560(3) 0.2037(3) 0.0500(12) Uani 1 1 d . . .
H6 H -0.1420 0.8713 0.2440 0.060 Uiso 1 1 calc R . .
C7 C -0.0111(5) 0.9227(4) 0.1452(3) 0.0592(14) Uani 1 1 d . . .
H7 H -0.0159 0.9835 0.1453 0.071 Uiso 1 1 calc R . .
C8 C 0.0705(5) 0.9010(4) 0.0872(3) 0.0605(14) Uani 1 1 d . . .
H8 H 0.1229 0.9464 0.0476 0.073 Uiso 1 1 calc R . .
C9 C 0.0761(5) 0.8138(4) 0.0866(3) 0.0594(14) Uani 1 1 d . . .
H9 H 0.1320 0.7985 0.0465 0.071 Uiso 1 1 calc R . .
C10 C 0.0002(5) 0.7482(3) 0.1447(3) 0.0495(12) Uani 1 1 d . . .
H10 H 0.0044 0.6878 0.1438 0.059 Uiso 1 1 calc R . .
C11 C -0.0327(4) 0.5217(3) 0.3152(3) 0.0375(10) Uani 1 1 d . . .
C12 C -0.0895(5) 0.4861(3) 0.2592(3) 0.0529(13) Uani 1 1 d . . .
H12A H -0.1927 0.5101 0.2495 0.079 Uiso 1 1 calc R . .
H12B H -0.0753 0.4169 0.2846 0.079 Uiso 1 1 calc R . .
H12C H -0.0378 0.5081 0.2067 0.079 Uiso 1 1 calc R . .
C13 C 0.4803(4) 0.4683(3) 0.6336(3) 0.0348(10) Uani 1 1 d . . .
C14 C 0.4293(5) 0.5700(3) 0.6107(3) 0.0532(13) Uani 1 1 d . . .
H14A H 0.5104 0.6056 0.5897 0.080 Uiso 1 1 calc R . .
H14B H 0.3890 0.5792 0.6593 0.080 Uiso 1 1 calc R . .
H14C H 0.3546 0.5925 0.5681 0.080 Uiso 1 1 calc R . .
C15 C 0.5818(4) 0.4068(3) 0.6923(3) 0.0373(10) Uani 1 1 d . . .
C16 C 0.6661(5) 0.4309(4) 0.7479(3) 0.0488(12) Uani 1 1 d . . .
H16A H 0.6771 0.4985 0.7199 0.059 Uiso 1 1 calc R . .
H16B H 0.7639 0.3938 0.7556 0.059 Uiso 1 1 calc R . .
C17 C 0.6009(4) 0.4129(3) 0.8322(3) 0.0398(10) Uani 1 1 d . . .
C18 C 0.6733(5) 0.4304(4) 0.8881(3) 0.0555(13) Uani 1 1 d . . .
H18 H 0.7639 0.4524 0.8734 0.067 Uiso 1 1 calc R . .
C19 C 0.6171(6) 0.4165(4) 0.9649(3) 0.0680(16) Uani 1 1 d . . .
H19 H 0.6686 0.4289 1.0025 0.082 Uiso 1 1 calc R . .
C20 C 0.4873(6) 0.3849(4) 0.9864(3) 0.0668(15) Uani 1 1 d . . .
H20 H 0.4480 0.3756 1.0391 0.080 Uiso 1 1 calc R . .
C21 C 0.4136(6) 0.3666(4) 0.9327(3) 0.0697(16) Uani 1 1 d . . .
H21 H 0.3231 0.3444 0.9479 0.084 Uiso 1 1 calc R . .
C22 C 0.4710(5) 0.3806(4) 0.8562(3) 0.0563(13) Uani 1 1 d . . .
H22 H 0.4192 0.3674 0.8192 0.068 Uiso 1 1 calc R . .
C23 C 0.5871(4) 0.3203(3) 0.6894(2) 0.0352(10) Uani 1 1 d . . .
C24 C 0.6729(5) 0.2271(3) 0.7389(3) 0.0546(13) Uani 1 1 d . . .
H24A H 0.6903 0.1893 0.7063 0.082 Uiso 1 1 calc R . .
H24B H 0.6194 0.1937 0.7888 0.082 Uiso 1 1 calc R . .
H24C H 0.7654 0.2368 0.7543 0.082 Uiso 1 1 calc R . .
C25 C 0.1259(4) -0.1316(3) 0.5853(3) 0.0389(10) Uani 1 1 d . . .
C26 C 0.1725(5) -0.2144(3) 0.5655(3) 0.0592(14) Uani 1 1 d . . .
H26A H 0.0949 -0.2226 0.5359 0.089 Uiso 1 1 calc R . .
H26B H 0.1945 -0.2712 0.6165 0.089 Uiso 1 1 calc R . .
H26C H 0.2589 -0.2044 0.5309 0.089 Uiso 1 1 calc R . .
C27 C 0.0103(4) -0.1161(3) 0.6331(3) 0.0377(10) Uani 1 1 d . . .
C28 C -0.0965(5) -0.1811(3) 0.6783(3) 0.0483(12) Uani 1 1 d . . .
H28A H -0.1042 -0.2220 0.6493 0.058 Uiso 1 1 calc R . .
H28B H -0.1921 -0.1422 0.6744 0.058 Uiso 1 1 calc R . .
C29 C -0.0654(4) -0.2443(3) 0.7683(3) 0.0415(11) Uani 1 1 d . . .
C30 C -0.1454(5) -0.3166(3) 0.8091(3) 0.0540(13) Uani 1 1 d . . .
H30 H -0.2167 -0.3276 0.7800 0.065 Uiso 1 1 calc R . .
C31 C -0.1227(6) -0.3732(4) 0.8921(4) 0.0674(15) Uani 1 1 d . . .
H31 H -0.1784 -0.4228 0.9193 0.081 Uiso 1 1 calc R . .
C32 C -0.0208(6) -0.3585(4) 0.9352(4) 0.0742(17) Uani 1 1 d . . .
H32 H -0.0059 -0.3975 0.9922 0.089 Uiso 1 1 calc R . .
C33 C 0.0588(6) -0.2875(4) 0.8957(3) 0.0692(16) Uani 1 1 d . . .
H33 H 0.1293 -0.2769 0.9256 0.083 Uiso 1 1 calc R . .
C34 C 0.0386(5) -0.2301(4) 0.8125(3) 0.0549(13) Uani 1 1 d . . .
H34 H 0.0959 -0.1812 0.7858 0.066 Uiso 1 1 calc R . .
C35 C 0.0114(5) -0.0275(3) 0.6301(3) 0.0449(11) Uani 1 1 d . . .
C36 C -0.0867(6) 0.0297(4) 0.6665(4) 0.0674(15) Uani 1 1 d . . .
H36A H -0.0393 0.0813 0.6656 0.101 Uiso 1 1 calc R . .
H36B H -0.1090 -0.0106 0.7234 0.101 Uiso 1 1 calc R . .
H36C H -0.1762 0.0560 0.6343 0.101 Uiso 1 1 calc R . .
C37 C 0.5268(4) 0.0456(3) 0.2966(3) 0.0431(11) Uani 1 1 d . . .
C38 C 0.5296(6) -0.0492(4) 0.2965(4) 0.0661(15) Uani 1 1 d . . .
H38A H 0.4776 -0.0427 0.2480 0.099 Uiso 1 1 calc R . .
H38B H 0.4832 -0.0896 0.3465 0.099 Uiso 1 1 calc R . .
H38C H 0.6300 -0.0777 0.2948 0.099 Uiso 1 1 calc R . .
C39 C 0.5670(4) 0.1272(3) 0.2346(3) 0.0428(11) Uani 1 1 d . . .
C40 C 0.6183(5) 0.1391(4) 0.1500(3) 0.0527(13) Uani 1 1 d . . .
H40A H 0.7035 0.0906 0.1555 0.063 Uiso 1 1 calc R . .
H40B H 0.6505 0.2018 0.1220 0.063 Uiso 1 1 calc R . .
C41 C 0.5074(5) 0.1312(3) 0.0954(3) 0.0469(11) Uani 1 1 d . . .
C42 C 0.5545(6) 0.1179(4) 0.0260(3) 0.0635(15) Uani 1 1 d . . .
H42 H 0.6549 0.1120 0.0142 0.076 Uiso 1 1 calc R . .
C43 C 0.4576(7) 0.1130(4) -0.0270(3) 0.0777(18) Uani 1 1 d . . .
H43 H 0.4922 0.1029 -0.0743 0.093 Uiso 1 1 calc R . .
C44 C 0.3122(7) 0.1227(4) -0.0118(4) 0.0704(16) Uani 1 1 d . . .
H44 H 0.2454 0.1202 -0.0484 0.085 Uiso 1 1 calc R . .
C45 C 0.2653(6) 0.1362(4) 0.0570(3) 0.0649(15) Uani 1 1 d . . .
H45 H 0.1649 0.1427 0.0685 0.078 Uiso 1 1 calc R . .
C46 C 0.3621(5) 0.1405(4) 0.1100(3) 0.0543(13) Uani 1 1 d . . .
H46 H 0.3272 0.1500 0.1575 0.065 Uiso 1 1 calc R . .
C47 C 0.5430(4) 0.1950(3) 0.2660(3) 0.0403(11) Uani 1 1 d . . .
C48 C 0.5661(6) 0.2952(3) 0.2320(3) 0.0592(14) Uani 1 1 d . . .
H48A H 0.5542 0.3231 0.1720 0.089 Uiso 1 1 calc R . .
H48B H 0.6640 0.2987 0.2456 0.089 Uiso 1 1 calc R . .
H48C H 0.4956 0.3302 0.2557 0.089 Uiso 1 1 calc R . .
Ag1 Ag 0.26621(3) 0.45733(2) 0.50636(2) 0.04110(11) Uani 1 1 d . . .
Ag2 Ag 0.36327(4) -0.01416(3) 0.46823(2) 0.06073(14) Uani 1 1 d . . .
N1 N 0.1073(4) 0.5153(2) 0.4140(2) 0.0372(8) Uani 1 1 d . . .
N2 N 0.0675(4) 0.4671(2) 0.3730(2) 0.0383(8) Uani 1 1 d . . .
H2 H 0.1023 0.4081 0.3828 0.046 Uiso 1 1 calc R . .
N3 N 0.4275(3) 0.4219(2) 0.5962(2) 0.0364(8) Uani 1 1 d . . .
N4 N 0.4955(3) 0.3318(2) 0.6305(2) 0.0359(8) Uani 1 1 d . . .
H4 H 0.4814 0.2868 0.6159 0.043 Uiso 1 1 calc R . .
N5 N 0.1935(4) -0.0563(2) 0.5538(2) 0.0413(9) Uani 1 1 d . . .
N6 N 0.1234(4) 0.0061(3) 0.5822(2) 0.0445(9) Uani 1 1 d . . .
H6A H 0.1478 0.0619 0.5709 0.053 Uiso 1 1 calc R . .
N7 N 0.4792(4) 0.0621(3) 0.3619(2) 0.0437(9) Uani 1 1 d . . .
N8 N 0.4900(4) 0.1538(3) 0.3421(2) 0.0407(9) Uani 1 1 d . . .
H8A H 0.4653 0.1827 0.3749 0.049 Uiso 1 1 calc R . .
O1 O 0.3322(4) 0.2769(2) 0.5463(2) 0.0578(9) Uani 1 1 d . . .
O2 O 0.4369(4) 0.1767(3) 0.4809(2) 0.0691(11) Uani 1 1 d . . .
O3 O 0.2616(3) 0.3105(2) 0.40960(19) 0.0562(9) Uani 1 1 d . . .
O4 O 0.1898(4) 0.1797(3) 0.5219(3) 0.0874(13) Uani 1 1 d . . .
S1 S 0.30593(11) 0.23494(7) 0.49062(7) 0.0370(3) 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 N1 1.329(5) . ?
C1 C3 1.398(6) . ?
C1 C2 1.488(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C11 1.378(6) . ?
C3 C4 1.509(5) . ?
C4 C5 1.513(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.374(6) . ?
C5 C10 1.377(6) . ?
C6 C7 1.388(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.366(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 N2 1.347(5) . ?
C11 C12 1.490(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N3 1.336(5) . ?
C13 C15 1.390(6) . ?
C13 C14 1.479(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C23 1.375(6) . ?
C15 C16 1.503(6) . ?
C16 C17 1.518(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.372(6) . ?
C17 C18 1.379(6) . ?
C18 C19 1.379(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N4 1.335(5) . ?
C23 C24 1.488(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N5 1.328(5) . ?
C25 C27 1.391(6) . ?
C25 C26 1.479(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C35 1.372(6) . ?
C27 C28 1.497(6) . ?
C28 C29 1.516(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.380(6) . ?
C29 C34 1.392(6) . ?
C30 C31 1.385(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.360(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 N6 1.343(6) . ?
C35 C36 1.490(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N7 1.332(6) . ?
C37 C39 1.392(6) . ?
C37 C38 1.487(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C47 1.379(6) . ?
C39 C40 1.500(6) . ?
C40 C41 1.522(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.368(6) . ?
C41 C42 1.374(6) . ?
C42 C43 1.385(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N8 1.342(5) . ?
C47 C48 1.482(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Ag1 N1 2.098(3) . ?
Ag1 N3 2.114(3) . ?
Ag1 O1 2.597(3) . ?
Ag2 N7 2.120(4) . ?
Ag2 N5 2.122(4) . ?
Ag2 Ag2 3.0364(11) 2_656 ?
N1 N2 1.353(4) . ?
N2 H2 0.8800 . ?
N3 N4 1.352(4) . ?
N4 H4 0.8800 . ?
N5 N6 1.348(5) . ?
N6 H6A 0.8800 . ?
N7 N8 1.352(5) . ?
N8 H8A 0.8800 . ?
O1 S1 1.453(3) . ?
O2 S1 1.457(3) . ?
O3 S1 1.473(3) . ?
O4 S1 1.442(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 C3 109.5(4) . . ?
N1 C1 C2 121.2(4) . . ?
C3 C1 C2 129.3(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C3 C1 106.1(3) . . ?
C11 C3 C4 128.0(4) . . ?
C1 C3 C4 125.8(4) . . ?
C3 C4 C5 112.3(3) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C10 118.2(4) . . ?
C6 C5 C4 120.8(4) . . ?
C10 C5 C4 121.0(4) . . ?
C5 C6 C7 120.6(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 121.6(5) . . ?
C5 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N2 C11 C3 106.6(4) . . ?
N2 C11 C12 121.3(4) . . ?
C3 C11 C12 132.1(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C15 109.6(4) . . ?
N3 C13 C14 120.8(4) . . ?
C15 C13 C14 129.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C15 C13 105.9(3) . . ?
C23 C15 C16 127.6(4) . . ?
C13 C15 C16 126.5(4) . . ?
C15 C16 C17 115.7(4) . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.4 . . ?
C22 C17 C18 117.3(4) . . ?
C22 C17 C16 123.2(4) . . ?
C18 C17 C16 119.5(4) . . ?
C17 C18 C19 121.5(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.6(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 121.7(5) . . ?
C17 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
N4 C23 C15 107.1(4) . . ?
N4 C23 C24 122.2(4) . . ?
C15 C23 C24 130.6(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C27 109.8(4) . . ?
N5 C25 C26 121.1(4) . . ?
C27 C25 C26 129.1(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35 C27 C25 106.2(4) . . ?
C35 C27 C28 126.0(4) . . ?
C25 C27 C28 127.8(4) . . ?
C27 C28 C29 117.0(4) . . ?
C27 C28 H28A 108.1 . . ?
C29 C28 H28A 108.1 . . ?
C27 C28 H28B 108.1 . . ?
C29 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C30 C29 C34 118.3(4) . . ?
C30 C29 C28 119.4(4) . . ?
C34 C29 C28 122.2(4) . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 119.3(6) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 121.1(5) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C29 120.0(5) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
N6 C35 C27 106.4(4) . . ?
N6 C35 C36 121.8(4) . . ?
C27 C35 C36 131.8(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 C39 110.3(4) . . ?
N7 C37 C38 120.7(5) . . ?
C39 C37 C38 129.0(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C47 C39 C37 105.7(4) . . ?
C47 C39 C40 127.7(4) . . ?
C37 C39 C40 126.6(4) . . ?
C39 C40 C41 115.4(4) . . ?
C39 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
C41 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C46 C41 C42 118.1(5) . . ?
C46 C41 C40 123.3(4) . . ?
C42 C41 C40 118.6(4) . . ?
C41 C42 C43 120.9(5) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 118.6(5) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C46 120.8(5) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 121.2(5) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
N8 C47 C39 106.7(4) . . ?
N8 C47 C48 120.8(4) . . ?
C39 C47 C48 132.6(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 Ag1 N3 170.70(13) . . ?
N1 Ag1 O1 109.75(11) . . ?
N3 Ag1 O1 79.49(11) . . ?
N7 Ag2 N5 161.74(13) . . ?
N7 Ag2 Ag2 74.44(10) . 2_656 ?
N5 Ag2 Ag2 117.09(10) . 2_656 ?
C1 N1 N2 106.8(3) . . ?
C1 N1 Ag1 130.1(3) . . ?
N2 N1 Ag1 123.1(3) . . ?
C11 N2 N1 111.0(3) . . ?
C11 N2 H2 124.5 . . ?
N1 N2 H2 124.5 . . ?
C13 N3 N4 106.3(3) . . ?
C13 N3 Ag1 134.8(3) . . ?
N4 N3 Ag1 118.8(2) . . ?
C23 N4 N3 111.1(3) . . ?
C23 N4 H4 124.5 . . ?
N3 N4 H4 124.5 . . ?
C25 N5 N6 106.1(4) . . ?
C25 N5 Ag2 135.3(3) . . ?
N6 N5 Ag2 118.4(3) . . ?
C35 N6 N5 111.5(4) . . ?
C35 N6 H6A 124.2 . . ?
N5 N6 H6A 124.2 . . ?
C37 N7 N8 105.8(4) . . ?
C37 N7 Ag2 132.8(3) . . ?
N8 N7 Ag2 120.1(3) . . ?
C47 N8 N7 111.6(4) . . ?
C47 N8 H8A 124.2 . . ?
N7 N8 H8A 124.2 . . ?
S1 O1 Ag1 121.59(18) . . ?
O4 S1 O1 109.5(2) . . ?
O4 S1 O2 110.9(2) . . ?
O1 S1 O2 110.1(2) . . ?
O4 S1 O3 108.0(2) . . ?
O1 S1 O3 109.33(19) . . ?
O2 S1 O3 109.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_d18483
_database_code_depnum_ccdc_archive 'CCDC 1906960'
loop_
_audit_author_name
_audit_author_address
'Ting-Sen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H102 Ag2 N10 O5 S'
_chemical_formula_sum            'C55 H102 Ag2 N10 O5 S'
_chemical_formula_weight         1231.27

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.6173(4)
_cell_length_b                   14.1867(5)
_cell_length_c                   20.5791(5)
_cell_angle_alpha                95.8130(10)
_cell_angle_beta                 105.9260(10)
_cell_angle_gamma                94.0010(10)
_cell_volume                     3227.79(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9614
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7291
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  'D8 Venture'
_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            109214
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.01
_reflns_number_total             11355
_reflns_number_gt                9976
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0608P)²+5.6520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11355
_refine_ls_number_parameters     644
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002

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 0.7488(4) 1.0191(3) 0.42944(18) 0.0481(9) Uani 1 1 d . . .
C2 C 0.8179(5) 1.0983(3) 0.4084(2) 0.0686(13) Uani 1 1 d . . .
C3 C 0.7318(6) 1.1540(4) 0.3600(3) 0.1074(17) Uani 1 1 d . . .
H3A H 0.7780 1.2053 0.3466 0.161 Uiso 1 1 calc R . .
H3B H 0.6761 1.1815 0.3831 0.161 Uiso 1 1 calc R . .
H3C H 0.6861 1.1111 0.3194 0.161 Uiso 1 1 calc R . .
C4 C 0.9061(6) 1.0546(5) 0.3717(4) 0.106(2) Uani 1 1 d . . .
H4A H 0.9514 1.1057 0.3576 0.159 Uiso 1 1 calc R . .
H4B H 0.8604 1.0108 0.3316 0.159 Uiso 1 1 calc R . .
H4C H 0.9622 1.0198 0.4030 0.159 Uiso 1 1 calc R . .
C5 C 0.8919(6) 1.1649(4) 0.4712(3) 0.1074(17) Uani 1 1 d . . .
H5A H 0.9366 1.2164 0.4570 0.161 Uiso 1 1 calc R . .
H5B H 0.9486 1.1291 0.5012 0.161 Uiso 1 1 calc R . .
H5C H 0.8381 1.1921 0.4956 0.161 Uiso 1 1 calc R . .
C6 C 0.7491(4) 1.0010(3) 0.49465(19) 0.0550(10) Uani 1 1 d . . .
H6 H 0.7936 1.0378 0.5363 0.066 Uiso 1 1 calc R . .
C7 C 0.6729(3) 0.9198(3) 0.48746(17) 0.0435(8) Uani 1 1 d . . .
C8 C 0.6392(4) 0.8656(3) 0.5398(2) 0.0546(10) Uani 1 1 d . . .
C9 C 0.7522(7) 0.8342(6) 0.5864(3) 0.1169(17) Uani 1 1 d . . .
H9A H 0.8102 0.8900 0.6069 0.175 Uiso 1 1 calc R . .
H9B H 0.7879 0.7897 0.5598 0.175 Uiso 1 1 calc R . .
H9C H 0.7313 0.8026 0.6224 0.175 Uiso 1 1 calc R . .
C10 C 0.5894(7) 0.9328(5) 0.5861(3) 0.105(2) Uani 1 1 d . . .
H10A H 0.6477 0.9888 0.6054 0.157 Uiso 1 1 calc R . .
H10B H 0.5751 0.8996 0.6231 0.157 Uiso 1 1 calc R . .
H10C H 0.5136 0.9530 0.5596 0.157 Uiso 1 1 calc R . .
C11 C 0.5512(7) 0.7816(6) 0.5086(3) 0.1169(17) Uani 1 1 d . . .
H11A H 0.4782 0.8023 0.4792 0.175 Uiso 1 1 calc R . .
H11B H 0.5307 0.7495 0.5445 0.175 Uiso 1 1 calc R . .
H11C H 0.5863 0.7375 0.4814 0.175 Uiso 1 1 calc R . .
C12 C 0.6019(3) 0.8985(2) 0.11609(16) 0.0324(7) Uani 1 1 d . . .
C13 C 0.6816(3) 0.9908(2) 0.12340(19) 0.0400(8) Uani 1 1 d . . .
C14 C 0.6223(4) 1.0740(3) 0.1494(2) 0.0560(10) Uani 1 1 d . . .
H14A H 0.5435 1.0777 0.1172 0.084 Uiso 1 1 calc R . .
H14B H 0.6735 1.1335 0.1537 0.084 Uiso 1 1 calc R . .
H14C H 0.6120 1.0641 0.1940 0.084 Uiso 1 1 calc R . .
C15 C 0.8053(3) 0.9837(3) 0.1720(2) 0.0604(11) Uani 1 1 d . . .
H15A H 0.7970 0.9743 0.2171 0.091 Uiso 1 1 calc R . .
H15B H 0.8573 1.0426 0.1755 0.091 Uiso 1 1 calc R . .
H15C H 0.8412 0.9297 0.1546 0.091 Uiso 1 1 calc R . .
C16 C 0.6974(4) 1.0077(3) 0.0538(2) 0.0574(11) Uani 1 1 d . . .
H16A H 0.6186 1.0129 0.0221 0.086 Uiso 1 1 calc R . .
H16B H 0.7339 0.9542 0.0363 0.086 Uiso 1 1 calc R . .
H16C H 0.7497 1.0667 0.0587 0.086 Uiso 1 1 calc R . .
C17 C 0.5408(3) 0.8378(2) 0.05741(16) 0.0354(7) Uani 1 1 d . . .
H17 H 0.5400 0.8460 0.0121 0.043 Uiso 1 1 calc R . .
C18 C 0.4816(3) 0.7638(2) 0.07757(16) 0.0320(7) Uani 1 1 d . . .
C19 C 0.3999(3) 0.6775(2) 0.03785(18) 0.0404(8) Uani 1 1 d . . .
C20 C 0.4083(4) 0.6670(3) -0.0352(2) 0.0653(12) Uani 1 1 d . . .
H20A H 0.3553 0.6111 -0.0614 0.098 Uiso 1 1 calc R . .
H20B H 0.4914 0.6590 -0.0351 0.098 Uiso 1 1 calc R . .
H20C H 0.3834 0.7242 -0.0561 0.098 Uiso 1 1 calc R . .
C21 C 0.2708(3) 0.6905(3) 0.0382(2) 0.0624(12) Uani 1 1 d . . .
H21A H 0.2174 0.6348 0.0121 0.094 Uiso 1 1 calc R . .
H21B H 0.2461 0.7477 0.0174 0.094 Uiso 1 1 calc R . .
H21C H 0.2660 0.6973 0.0852 0.094 Uiso 1 1 calc R . .
C22 C 0.4388(4) 0.5874(3) 0.0698(2) 0.0621(11) Uani 1 1 d . . .
H22A H 0.3855 0.5318 0.0434 0.093 Uiso 1 1 calc R . .
H22B H 0.4341 0.5936 0.1168 0.093 Uiso 1 1 calc R . .
H22C H 0.5218 0.5793 0.0695 0.093 Uiso 1 1 calc R . .
C23 C -0.0215(3) 0.7526(2) 0.08341(16) 0.0325(7) Uani 1 1 d . . .
C24 C -0.1225(3) 0.6817(2) 0.03795(18) 0.0405(8) Uani 1 1 d . . .
C25 C -0.0721(4) 0.5958(3) 0.0121(3) 0.0715(14) Uani 1 1 d . . .
H25A H -0.1380 0.5505 -0.0171 0.107 Uiso 1 1 calc R . .
H25B H -0.0275 0.5654 0.0507 0.107 Uiso 1 1 calc R . .
H25C H -0.0178 0.6152 -0.0142 0.107 Uiso 1 1 calc R . .
C26 C -0.2082(4) 0.6498(4) 0.0793(3) 0.0674(12) Uani 1 1 d . . .
H26A H -0.2734 0.6040 0.0500 0.101 Uiso 1 1 calc R . .
H26B H -0.2423 0.7054 0.0961 0.101 Uiso 1 1 calc R . .
H26C H -0.1632 0.6198 0.1181 0.101 Uiso 1 1 calc R . .
C27 C -0.1969(5) 0.7279(3) -0.0205(3) 0.0740(14) Uani 1 1 d . . .
H27A H -0.2616 0.6813 -0.0493 0.111 Uiso 1 1 calc R . .
H27B H -0.1454 0.7503 -0.0475 0.111 Uiso 1 1 calc R . .
H27C H -0.2318 0.7820 -0.0024 0.111 Uiso 1 1 calc R . .
C28 C 0.0095(3) 0.8469(2) 0.07618(16) 0.0349(7) Uani 1 1 d . . .
H28 H -0.0299 0.8815 0.0407 0.042 Uiso 1 1 calc R . .
C29 C 0.1080(3) 0.8803(2) 0.13021(16) 0.0315(7) Uani 1 1 d . . .
C30 C 0.1819(3) 0.9759(2) 0.15204(19) 0.0389(8) Uani 1 1 d . . .
C31 C 0.1684(4) 1.0182(3) 0.2209(2) 0.0614(11) Uani 1 1 d . . .
H31A H 0.1981 0.9756 0.2551 0.092 Uiso 1 1 calc R . .
H31B H 0.0834 1.0252 0.2165 0.092 Uiso 1 1 calc R . .
H31C H 0.2152 1.0807 0.2350 0.092 Uiso 1 1 calc R . .
C32 C 0.1351(5) 1.0427(3) 0.0996(2) 0.0642(12) Uani 1 1 d . . .
H32A H 0.1830 1.1048 0.1136 0.096 Uiso 1 1 calc R . .
H32B H 0.0507 1.0506 0.0964 0.096 Uiso 1 1 calc R . .
H32C H 0.1417 1.0158 0.0552 0.096 Uiso 1 1 calc R . .
C33 C 0.3136(4) 0.9637(3) 0.1589(4) 0.0862(18) Uani 1 1 d . . .
H33A H 0.3419 0.9200 0.1925 0.129 Uiso 1 1 calc R . .
H33B H 0.3615 1.0257 0.1739 0.129 Uiso 1 1 calc R . .
H33C H 0.3222 0.9376 0.1147 0.129 Uiso 1 1 calc R . .
C34 C 0.1191(3) 0.3796(2) 0.21080(19) 0.0413(8) Uani 1 1 d . A .
C35 C -0.0105(3) 0.3479(3) 0.2036(2) 0.0529(10) Uani 1 1 d D . .
C36 C -0.0944(4) 0.4197(4) 0.1735(4) 0.0886(18) Uani 1 1 d . A .
H36A H -0.0882 0.4277 0.1278 0.133 Uiso 1 1 calc R . .
H36B H -0.0719 0.4809 0.2026 0.133 Uiso 1 1 calc R . .
H36C H -0.1774 0.3966 0.1706 0.133 Uiso 1 1 calc R . .
C37 C -0.0462(12) 0.2510(9) 0.1743(7) 0.088(3) Uiso 0.50 1 d P A 1
H37A H -0.1311 0.2350 0.1712 0.132 Uiso 0.50 1 calc PR A 1
H37B H 0.0032 0.2093 0.2030 0.132 Uiso 0.50 1 calc PR A 1
H37C H -0.0351 0.2424 0.1287 0.132 Uiso 0.50 1 calc PR A 1
C38 C -0.0289(10) 0.3606(9) 0.2787(6) 0.077(3) Uiso 0.50 1 d P A 1
H38A H -0.0040 0.4268 0.2995 0.116 Uiso 0.50 1 calc PR A 1
H38B H 0.0200 0.3182 0.3069 0.116 Uiso 0.50 1 calc PR A 1
H38C H -0.1139 0.3447 0.2754 0.116 Uiso 0.50 1 calc PR A 1
C37' C -0.0532(8) 0.2632(6) 0.1407(5) 0.0523(19) Uiso 0.50 1 d PD A 2
H37D H -0.0489 0.2882 0.0987 0.078 Uiso 0.50 1 calc PR A 2
H37E H -0.1362 0.2380 0.1360 0.078 Uiso 0.50 1 calc PR A 2
H37F H -0.0004 0.2122 0.1495 0.078 Uiso 0.50 1 calc PR A 2
C38' C -0.0197(12) 0.3036(10) 0.2626(7) 0.097(4) Uiso 0.50 1 d P A 2
H38D H -0.1044 0.2831 0.2576 0.145 Uiso 0.50 1 calc PR A 2
H38E H 0.0124 0.3495 0.3037 0.145 Uiso 0.50 1 calc PR A 2
H38F H 0.0265 0.2482 0.2664 0.145 Uiso 0.50 1 calc PR A 2
C39 C 0.2165(3) 0.3234(2) 0.2225(2) 0.0460(9) Uani 1 1 d . . .
H39 H 0.2126 0.2571 0.2263 0.055 Uiso 1 1 calc R A .
C40 C 0.3171(3) 0.3822(2) 0.22729(18) 0.0401(8) Uani 1 1 d . A .
C41 C 0.4476(3) 0.3637(3) 0.2414(2) 0.0471(9) Uani 1 1 d . . .
C42 C 0.4557(5) 0.2589(4) 0.2243(4) 0.0970(14) Uani 1 1 d . A .
H42A H 0.5404 0.2470 0.2337 0.145 Uiso 1 1 calc R . .
H42B H 0.4145 0.2392 0.1759 0.145 Uiso 1 1 calc R . .
H42C H 0.4174 0.2225 0.2521 0.145 Uiso 1 1 calc R . .
C43 C 0.5128(5) 0.3975(6) 0.3153(3) 0.101(2) Uani 1 1 d . A .
H43A H 0.5975 0.3854 0.3245 0.151 Uiso 1 1 calc R . .
H43B H 0.4755 0.3632 0.3445 0.151 Uiso 1 1 calc R . .
H43C H 0.5078 0.4660 0.3248 0.151 Uiso 1 1 calc R . .
C44 C 0.5068(5) 0.4180(5) 0.1969(4) 0.0970(14) Uani 1 1 d . A .
H44A H 0.5914 0.4058 0.2065 0.145 Uiso 1 1 calc R . .
H44B H 0.5018 0.4864 0.2069 0.145 Uiso 1 1 calc R . .
H44C H 0.4652 0.3968 0.1488 0.145 Uiso 1 1 calc R . .
C45 C -0.0126(3) 0.6423(3) 0.3446(2) 0.0484(9) Uani 1 1 d . A .
C46 C -0.1328(4) 0.6814(3) 0.3186(2) 0.0577(11) Uani 1 1 d . . .
C47 C -0.1221(6) 0.7569(6) 0.2712(4) 0.116(3) Uani 1 1 d . . .
H47A H -0.0616 0.8090 0.2964 0.174 Uiso 1 1 calc R . .
H47B H -0.2000 0.7818 0.2548 0.174 Uiso 1 1 calc R . .
H47C H -0.0980 0.7278 0.2324 0.174 Uiso 1 1 calc R . .
C48 C -0.2254(5) 0.6022(5) 0.2810(4) 0.1113(17) Uani 1 1 d . . .
H48A H -0.3030 0.6274 0.2642 0.167 Uiso 1 1 calc R . .
H48B H -0.2327 0.5549 0.3116 0.167 Uiso 1 1 calc R . .
H48C H -0.2014 0.5720 0.2424 0.167 Uiso 1 1 calc R . .
C49 C -0.1676(5) 0.7302(5) 0.3774(4) 0.1113(17) Uani 1 1 d . . .
H49A H -0.1038 0.7802 0.4026 0.167 Uiso 1 1 calc R . .
H49B H -0.1789 0.6837 0.4078 0.167 Uiso 1 1 calc R . .
H49C H -0.2428 0.7588 0.3604 0.167 Uiso 1 1 calc R . .
C50 C 0.0272(4) 0.5956(4) 0.4018(2) 0.0678(13) Uani 1 1 d . . .
H50 H -0.0173 0.5805 0.4325 0.081 Uiso 1 1 calc R . .
C51 C 0.1423(4) 0.5754(3) 0.4056(2) 0.0547(10) Uani 1 1 d . A .
C52 C 0.2320(4) 0.5257(4) 0.4551(3) 0.0783(16) Uani 1 1 d D . .
C53 C 0.1890(12) 0.4804(10) 0.5018(7) 0.108(4) Uiso 0.541(9) 1 d P B 3
H53A H 0.2545 0.4512 0.5314 0.162 Uiso 0.541(9) 1 calc PR B 3
H53B H 0.1241 0.4309 0.4775 0.162 Uiso 0.541(9) 1 calc PR B 3
H53C H 0.1582 0.5270 0.5296 0.162 Uiso 0.541(9) 1 calc PR B 3
C54 C 0.3430(9) 0.5999(8) 0.4936(6) 0.088(3) Uiso 0.541(9) 1 d PD B 3
H54A H 0.3722 0.6320 0.4603 0.131 Uiso 0.541(9) 1 calc PR B 3
H54B H 0.4074 0.5667 0.5204 0.131 Uiso 0.541(9) 1 calc PR B 3
H54C H 0.3186 0.6472 0.5239 0.131 Uiso 0.541(9) 1 calc PR B 3
C55 C 0.2942(9) 0.4549(7) 0.4109(5) 0.067(3) Uiso 0.541(9) 1 d P B 3
H55A H 0.3243 0.4905 0.3794 0.101 Uiso 0.541(9) 1 calc PR B 3
H55B H 0.2345 0.4027 0.3848 0.101 Uiso 0.541(9) 1 calc PR B 3
H55C H 0.3612 0.4289 0.4416 0.101 Uiso 0.541(9) 1 calc PR B 3
C53' C 0.1571(11) 0.4235(9) 0.4590(6) 0.077(3) Uiso 0.459(9) 1 d P B 4
H53D H 0.0846 0.4364 0.4727 0.115 Uiso 0.459(9) 1 calc PR B 4
H53E H 0.2083 0.3886 0.4926 0.115 Uiso 0.459(9) 1 calc PR B 4
H53F H 0.1340 0.3852 0.4142 0.115 Uiso 0.459(9) 1 calc PR B 4
C54' C 0.2387(17) 0.5730(14) 0.5254(10) 0.133(7) Uiso 0.459(9) 1 d P B 4
H54D H 0.1574 0.5828 0.5281 0.199 Uiso 0.459(9) 1 calc PR B 4
H54E H 0.2875 0.6346 0.5343 0.199 Uiso 0.459(9) 1 calc PR B 4
H54F H 0.2755 0.5322 0.5594 0.199 Uiso 0.459(9) 1 calc PR B 4
C55' C 0.3360(16) 0.5085(13) 0.4389(9) 0.116(6) Uiso 0.459(9) 1 d P B 4
H55D H 0.3875 0.4770 0.4746 0.173 Uiso 0.459(9) 1 calc PR B 4
H55E H 0.3785 0.5689 0.4350 0.173 Uiso 0.459(9) 1 calc PR B 4
H55F H 0.3164 0.4672 0.3954 0.173 Uiso 0.459(9) 1 calc PR B 4
N1 N 0.6749(3) 0.9523(2) 0.38367(14) 0.0396(6) Uani 1 1 d . C .
N2 N 0.6293(3) 0.8928(2) 0.42016(14) 0.0392(6) Uani 1 1 d . . .
H2' H 0.5774 0.8426 0.4019 0.047 Uiso 1 1 calc R . .
N3 N 0.5806(2) 0.86378(18) 0.17018(13) 0.0324(6) Uani 1 1 d . C .
N4 N 0.5078(2) 0.78186(18) 0.14543(13) 0.0325(6) Uani 1 1 d . . .
H4' H 0.4808 0.7448 0.1710 0.039 Uiso 1 1 calc R . .
N5 N 0.0552(2) 0.72864(18) 0.13904(14) 0.0337(6) Uani 1 1 d . . .
N6 N 0.1324(2) 0.80742(18) 0.16670(13) 0.0332(6) Uani 1 1 d . . .
H6' H 0.1919 0.8105 0.2043 0.040 Uiso 1 1 calc R . .
N7 N 0.1590(2) 0.46848(19) 0.20811(17) 0.0431(7) Uani 1 1 d . . .
N8 N 0.2797(3) 0.4683(2) 0.21760(17) 0.0453(7) Uani 1 1 d . A .
H8' H 0.3277 0.5191 0.2174 0.054 Uiso 1 1 calc R . .
N9 N 0.0736(3) 0.6502(3) 0.31456(17) 0.0543(9) Uani 1 1 d . . .
N10 N 0.1674(3) 0.6100(2) 0.35357(16) 0.0504(8) Uani 1 1 d . A .
H10' H 0.2373 0.6074 0.3449 0.060 Uiso 1 1 calc R . .
O1 O 0.3883(3) 0.6383(2) 0.32693(17) 0.0713(9) Uani 1 1 d . C .
O2 O 0.5220(3) 0.7609(3) 0.3094(2) 0.0557(10) Uani 0.70 1 d P C 1
O3 O 0.3892(4) 0.6602(3) 0.21518(18) 0.0523(10) Uani 0.70 1 d P C 1
O4 O 0.3145(4) 0.7815(4) 0.2781(2) 0.0703(13) Uani 0.70 1 d P C 1
O2' O 0.5226(9) 0.7181(7) 0.2649(5) 0.054(2) Uiso 0.30 1 d P C 2
O3' O 0.3110(14) 0.7144(11) 0.2336(8) 0.100(4) Uiso 0.30 1 d P C 2
O4' O 0.4268(14) 0.7921(11) 0.3419(8) 0.108(4) Uiso 0.30 1 d P C 2
O5 O 0.1897(5) 0.8575(3) 0.3573(3) 0.138(2) Uani 1 1 d . . .
H5D H 0.1461 0.8048 0.3435 0.165 Uiso 1 1 d R . .
H5E H 0.2560 0.8516 0.3480 0.165 Uiso 1 1 d R . .
S1 S 0.40560(7) 0.71215(6) 0.28493(4) 0.03554(18) Uani 1 1 d . . .
Ag1 Ag 0.62411(2) 0.907609(17) 0.277057(12) 0.03573(9) Uani 1 1 d . . .
Ag2 Ag 0.09000(2) 0.609380(18) 0.198058(15) 0.04537(10) Uani 1 1 d . A .


_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 1.336(4) . ?
C1 C6 1.391(6) . ?
C1 C2 1.502(6) . ?
C2 C5 1.526(7) . ?
C2 C3 1.530(8) . ?
C2 C4 1.557(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.372(6) . ?
C6 H6 0.9500 . ?
C7 N2 1.342(4) . ?
C7 C8 1.504(5) . ?
C8 C11 1.481(8) . ?
C8 C9 1.523(8) . ?
C8 C10 1.532(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.338(4) . ?
C12 C17 1.392(5) . ?
C12 C13 1.519(4) . ?
C13 C15 1.526(6) . ?
C13 C16 1.532(5) . ?
C13 C14 1.530(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 N4 1.339(4) . ?
C18 C19 1.510(4) . ?
C19 C21 1.525(5) . ?
C19 C20 1.526(5) . ?
C19 C22 1.535(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N5 1.335(4) . ?
C23 C28 1.395(4) . ?
C23 C24 1.518(4) . ?
C24 C25 1.501(5) . ?
C24 C27 1.513(5) . ?
C24 C26 1.550(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.374(5) . ?
C28 H28 0.9500 . ?
C29 N6 1.339(4) . ?
C29 C30 1.511(4) . ?
C30 C33 1.522(5) . ?
C30 C32 1.521(5) . ?
C30 C31 1.534(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N7 1.325(4) . ?
C34 C39 1.410(5) . ?
C34 C35 1.503(5) . ?
C35 C37 1.428(13) . ?
C35 C38' 1.448(13) . ?
C35 C36 1.519(6) . ?
C35 C37' 1.616(9) . ?
C35 C38 1.612(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39 C40 1.362(5) . ?
C39 H39 0.9500 . ?
C40 N8 1.341(4) . ?
C40 C41 1.510(5) . ?
C41 C43 1.512(6) . ?
C41 C42 1.508(7) . ?
C41 C44 1.522(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N9 1.317(5) . ?
C45 C50 1.393(6) . ?
C45 C46 1.517(5) . ?
C46 C48 1.489(8) . ?
C46 C49 1.499(8) . ?
C46 C47 1.540(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.370(6) . ?
C50 H50 0.9500 . ?
C51 N10 1.316(5) . ?
C51 C52 1.512(6) . ?
C52 C53 1.390(14) . ?
C52 C55' 1.371(17) . ?
C52 C54' 1.510(19) . ?
C52 C54 1.574(10) . ?
C52 C55 1.624(11) . ?
C52 C53' 1.659(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 0.9800 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
N1 N2 1.356(4) . ?
N1 Ag1 2.126(3) . ?
N2 H2' 0.8800 . ?
N3 N4 1.353(4) . ?
N3 Ag1 2.133(3) . ?
N4 H4' 0.8800 . ?
N5 N6 1.352(4) . ?
N5 Ag2 2.178(3) . ?
N6 H6' 0.8800 . ?
N7 N8 1.361(4) . ?
N7 Ag2 2.213(3) . ?
N8 H8' 0.8800 . ?
N9 N10 1.363(4) . ?
N9 Ag2 2.471(3) . ?
N10 H10' 0.8800 . ?
O1 S1 1.461(3) . ?
O2 S1 1.409(4) . ?
O2 Ag1 2.559(4) . ?
O3 S1 1.502(4) . ?
O4 S1 1.483(4) . ?
O2' S1 1.524(10) . ?
O3' S1 1.304(15) . ?
O4' S1 1.501(16) . ?
O5 H5D 0.8499 . ?
O5 H5E 0.8500 . ?

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 C6 109.4(3) . . ?
N1 C1 C2 121.7(3) . . ?
C6 C1 C2 128.9(3) . . ?
C1 C2 C5 110.0(4) . . ?
C1 C2 C3 110.3(4) . . ?
C5 C2 C3 110.0(5) . . ?
C1 C2 C4 108.8(4) . . ?
C5 C2 C4 108.2(5) . . ?
C3 C2 C4 109.4(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C1 107.0(3) . . ?
C7 C6 H6 126.5 . . ?
C1 C6 H6 126.5 . . ?
N2 C7 C6 105.9(3) . . ?
N2 C7 C8 123.1(3) . . ?
C6 C7 C8 131.0(3) . . ?
C11 C8 C7 112.4(4) . . ?
C11 C8 C9 109.8(5) . . ?
C7 C8 C9 109.3(4) . . ?
C11 C8 C10 110.5(5) . . ?
C7 C8 C10 109.2(4) . . ?
C9 C8 C10 105.3(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C17 109.2(3) . . ?
N3 C12 C13 121.6(3) . . ?
C17 C12 C13 129.2(3) . . ?
C12 C13 C15 109.6(3) . . ?
C12 C13 C16 109.5(3) . . ?
C15 C13 C16 108.4(3) . . ?
C12 C13 C14 109.6(3) . . ?
C15 C13 C14 110.9(3) . . ?
C16 C13 C14 108.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C12 107.0(3) . . ?
C18 C17 H17 126.5 . . ?
C12 C17 H17 126.5 . . ?
N4 C18 C17 105.9(3) . . ?
N4 C18 C19 122.1(3) . . ?
C17 C18 C19 132.0(3) . . ?
C18 C19 C21 109.2(3) . . ?
C18 C19 C20 109.0(3) . . ?
C21 C19 C20 109.9(3) . . ?
C18 C19 C22 110.2(3) . . ?
C21 C19 C22 109.8(3) . . ?
C20 C19 C22 108.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C28 109.3(3) . . ?
N5 C23 C24 121.5(3) . . ?
C28 C23 C24 129.2(3) . . ?
C25 C24 C27 111.0(4) . . ?
C25 C24 C23 110.2(3) . . ?
C27 C24 C23 110.5(3) . . ?
C25 C24 C26 108.8(4) . . ?
C27 C24 C26 106.9(4) . . ?
C23 C24 C26 109.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C23 106.8(3) . . ?
C29 C28 H28 126.6 . . ?
C23 C28 H28 126.6 . . ?
N6 C29 C28 105.8(3) . . ?
N6 C29 C30 121.4(3) . . ?
C28 C29 C30 132.8(3) . . ?
C29 C30 C33 109.7(3) . . ?
C29 C30 C32 109.2(3) . . ?
C33 C30 C32 110.6(4) . . ?
C29 C30 C31 109.1(3) . . ?
C33 C30 C31 109.5(4) . . ?
C32 C30 C31 108.7(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 C39 109.3(3) . . ?
N7 C34 C35 123.4(3) . . ?
C39 C34 C35 127.3(3) . . ?
C37 C35 C38' 78.8(8) . . ?
C37 C35 C34 113.6(6) . . ?
C38' C35 C34 109.8(6) . . ?
C37 C35 C36 115.7(6) . . ?
C38' C35 C36 122.5(7) . . ?
C34 C35 C36 112.4(3) . . ?
C37 C35 C37' 26.2(5) . . ?
C38' C35 C37' 104.9(7) . . ?
C34 C35 C37' 106.9(4) . . ?
C36 C35 C37' 98.3(5) . . ?
C37 C35 C38 108.7(7) . . ?
C38' C35 C38 32.4(6) . . ?
C34 C35 C38 107.5(5) . . ?
C36 C35 C38 97.2(5) . . ?
C37' C35 C38 133.0(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.4 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C37' H37D 109.5 . . ?
C35 C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C35 C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C35 C38' H38D 109.5 . . ?
C35 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C35 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C40 C39 C34 107.0(3) . . ?
C40 C39 H39 126.5 . . ?
C34 C39 H39 126.5 . . ?
N8 C40 C39 105.8(3) . . ?
N8 C40 C41 122.8(3) . . ?
C39 C40 C41 131.4(3) . . ?
C40 C41 C43 109.5(3) . . ?
C40 C41 C42 109.5(4) . . ?
C43 C41 C42 111.1(4) . . ?
C40 C41 C44 110.0(3) . . ?
C43 C41 C44 108.6(5) . . ?
C42 C41 C44 108.1(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N9 C45 C50 109.0(3) . . ?
N9 C45 C46 122.8(4) . . ?
C50 C45 C46 128.2(4) . . ?
C48 C46 C49 110.9(5) . . ?
C48 C46 C45 109.4(4) . . ?
C49 C46 C45 109.5(4) . . ?
C48 C46 C47 109.9(5) . . ?
C49 C46 C47 107.0(5) . . ?
C45 C46 C47 110.0(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C45 107.4(4) . . ?
C51 C50 H50 126.3 . . ?
C45 C50 H50 126.3 . . ?
N10 C51 C50 105.3(3) . . ?
N10 C51 C52 122.1(4) . . ?
C50 C51 C52 132.6(4) . . ?
C53 C52 C55' 124.7(10) . . ?
C53 C52 C51 116.4(7) . . ?
C55' C52 C51 116.6(8) . . ?
C53 C52 C54' 56.7(9) . . ?
C55' C52 C54' 119.6(11) . . ?
C51 C52 C54' 106.2(8) . . ?
C53 C52 C54 110.0(8) . . ?
C55' C52 C54 65.9(9) . . ?
C51 C52 C54 108.6(6) . . ?
C54' C52 C54 61.2(9) . . ?
C53 C52 C55 112.6(8) . . ?
C55' C52 C55 34.6(8) . . ?
C51 C52 C55 107.5(5) . . ?
C54' C52 C55 145.5(9) . . ?
C54 C52 C55 100.5(6) . . ?
C53 C52 C53' 40.9(7) . . ?
C55' C52 C53' 109.8(10) . . ?
C51 C52 C53' 104.6(6) . . ?
C54' C52 C53' 97.4(9) . . ?
C54 C52 C53' 144.4(7) . . ?
C55 C52 C53' 81.3(6) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53' H53D 109.5 . . ?
C52 C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C52 C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C52 C54' H54D 109.4 . . ?
C52 C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C52 C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C52 C55' H55D 109.5 . . ?
C52 C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C52 C55' H55F 109.4 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C1 N1 N2 105.8(3) . . ?
C1 N1 Ag1 139.4(3) . . ?
N2 N1 Ag1 114.5(2) . . ?
C7 N2 N1 111.9(3) . . ?
C7 N2 H2' 124.0 . . ?
N1 N2 H2' 124.0 . . ?
C12 N3 N4 105.9(3) . . ?
C12 N3 Ag1 136.8(2) . . ?
N4 N3 Ag1 117.23(19) . . ?
C18 N4 N3 112.1(3) . . ?
C18 N4 H4' 123.9 . . ?
N3 N4 H4' 123.9 . . ?
C23 N5 N6 105.8(2) . . ?
C23 N5 Ag2 140.9(2) . . ?
N6 N5 Ag2 113.29(18) . . ?
C29 N6 N5 112.2(3) . . ?
C29 N6 H6' 123.9 . . ?
N5 N6 H6' 123.9 . . ?
C34 N7 N8 105.6(3) . . ?
C34 N7 Ag2 139.2(2) . . ?
N8 N7 Ag2 115.2(2) . . ?
C40 N8 N7 112.4(3) . . ?
C40 N8 H8' 123.8 . . ?
N7 N8 H8' 123.8 . . ?
C45 N9 N10 105.6(3) . . ?
C45 N9 Ag2 135.7(3) . . ?
N10 N9 Ag2 102.9(2) . . ?
C51 N10 N9 112.7(3) . . ?
C51 N10 H10' 123.6 . . ?
N9 N10 H10' 123.6 . . ?
S1 O2 Ag1 133.4(2) . . ?
H5D O5 H5E 107.7 . . ?
O3' S1 O2 136.4(7) . . ?
O3' S1 O1 112.1(7) . . ?
O2 S1 O1 111.4(2) . . ?
O3' S1 O4 52.5(7) . . ?
O2 S1 O4 109.7(3) . . ?
O1 S1 O4 113.4(3) . . ?
O3' S1 O3 56.4(7) . . ?
O2 S1 O3 109.7(2) . . ?
O1 S1 O3 105.2(2) . . ?
O4 S1 O3 107.1(2) . . ?
O3' S1 O4' 115.5(9) . . ?
O2 S1 O4' 62.4(6) . . ?
O1 S1 O4' 94.2(6) . . ?
O4 S1 O4' 63.1(6) . . ?
O3 S1 O4' 160.6(6) . . ?
O3' S1 O2' 112.9(8) . . ?
O2 S1 O2' 41.6(4) . . ?
O1 S1 O2' 117.1(4) . . ?
O4 S1 O2' 128.6(4) . . ?
O3 S1 O2' 68.6(4) . . ?
O4' S1 O2' 103.5(7) . . ?
N1 Ag1 N3 177.71(10) . . ?
N1 Ag1 O2 83.59(12) . . ?
N3 Ag1 O2 97.80(12) . . ?
N5 Ag2 N7 148.27(11) . . ?
N5 Ag2 N9 111.28(11) . . ?
N7 Ag2 N9 99.66(12) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_d19985
_database_code_depnum_ccdc_archive 'CCDC 1906972'
loop_
_audit_author_name
_audit_author_address
'Ting-Sen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H72 Cu2 N12 O4 S'
_chemical_formula_sum            'C90 H72 Cu2 N12 O4 S'
_chemical_formula_weight         1544.74

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   21.6261(11)
_cell_length_b                   13.7166(6)
_cell_length_c                   29.3214(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5170(10)
_cell_angle_gamma                90.00
_cell_volume                     8294.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9514
_cell_measurement_theta_min      2.483
_cell_measurement_theta_max      25.051

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3208
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  'D8 Venture'
_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            46462
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         25.06
_reflns_number_total             7316
_reflns_number_gt                6141
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_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)+(0.0607P)²+6.2370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7316
_refine_ls_number_parameters     492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_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 0.24091(11) 0.31267(16) 0.63460(8) 0.0372(5) Uani 1 1 d . . .
C2 C 0.19852(12) 0.38105(18) 0.60082(9) 0.0427(5) Uani 1 1 d . . .
C3 C 0.20806(14) 0.4811(2) 0.60487(10) 0.0560(7) Uani 1 1 d . . .
H3 H 0.2434 0.5072 0.6296 0.067 Uiso 1 1 calc R . .
C4 C 0.16567(17) 0.5431(2) 0.57262(13) 0.0776(10) Uani 1 1 d . . .
H4 H 0.1723 0.6116 0.5753 0.093 Uiso 1 1 calc R . .
C5 C 0.11404(16) 0.5058(3) 0.53666(13) 0.0817(10) Uani 1 1 d . . .
H5 H 0.0855 0.5487 0.5147 0.098 Uiso 1 1 calc R . .
C6 C 0.10381(15) 0.4069(3) 0.53260(12) 0.0708(9) Uani 1 1 d . . .
H6 H 0.0682 0.3813 0.5080 0.085 Uiso 1 1 calc R . .
C7 C 0.14590(13) 0.3445(2) 0.56467(10) 0.0550(7) Uani 1 1 d . . .
H7 H 0.1387 0.2761 0.5619 0.066 Uiso 1 1 calc R . .
C8 C 0.22259(11) 0.22848(17) 0.65380(8) 0.0406(5) Uani 1 1 d . . .
H8 H 0.1798 0.2037 0.6476 0.049 Uiso 1 1 calc R . .
C9 C 0.27861(11) 0.18834(16) 0.68349(8) 0.0379(5) Uani 1 1 d . . .
C10 C 0.28965(13) 0.10070(17) 0.71382(9) 0.0440(6) Uani 1 1 d . . .
C11 C 0.23750(16) 0.0474(2) 0.71801(12) 0.0650(8) Uani 1 1 d . . .
H11 H 0.1947 0.0665 0.7006 0.078 Uiso 1 1 calc R . .
C12 C 0.2470(2) -0.0336(3) 0.74736(15) 0.0867(11) Uani 1 1 d . . .
H12 H 0.2107 -0.0695 0.7500 0.104 Uiso 1 1 calc R . .
C13 C 0.3079(2) -0.0623(3) 0.77252(15) 0.0903(12) Uani 1 1 d . . .
H13 H 0.3142 -0.1185 0.7923 0.108 Uiso 1 1 calc R . .
C14 C 0.36024(19) -0.0094(3) 0.76917(14) 0.0856(11) Uani 1 1 d . . .
H14 H 0.4028 -0.0283 0.7873 0.103 Uiso 1 1 calc R . .
C15 C 0.35167(15) 0.0708(2) 0.73975(11) 0.0614(8) Uani 1 1 d . . .
H15 H 0.3883 0.1059 0.7371 0.074 Uiso 1 1 calc R . .
C16 C 0.42974(12) 0.36718(16) 0.55696(7) 0.0381(5) Uani 1 1 d . . .
C17 C 0.36928(12) 0.38636(17) 0.51848(8) 0.0412(5) Uani 1 1 d . . .
C18 C 0.30895(13) 0.3670(2) 0.52344(9) 0.0500(6) Uani 1 1 d . . .
H18 H 0.3057 0.3410 0.5527 0.060 Uiso 1 1 calc R . .
C19 C 0.25337(15) 0.3850(2) 0.48632(10) 0.0640(8) Uani 1 1 d . . .
H19 H 0.2122 0.3728 0.4905 0.077 Uiso 1 1 calc R . .
C20 C 0.25704(16) 0.4205(2) 0.44348(10) 0.0631(8) Uani 1 1 d . . .
H20 H 0.2186 0.4317 0.4179 0.076 Uiso 1 1 calc R . .
C21 C 0.31698(16) 0.4397(2) 0.43783(9) 0.0585(7) Uani 1 1 d . . .
H21 H 0.3198 0.4643 0.4082 0.070 Uiso 1 1 calc R . .
C22 C 0.37284(14) 0.42339(18) 0.47501(8) 0.0476(6) Uani 1 1 d . . .
H22 H 0.4139 0.4374 0.4710 0.057 Uiso 1 1 calc R . .
C23 C 0.49071(12) 0.34281(17) 0.55297(8) 0.0425(5) Uani 1 1 d . . .
H23 H 0.5020 0.3363 0.5242 0.051 Uiso 1 1 calc R . .
C24 C 0.53124(12) 0.33006(16) 0.59876(8) 0.0384(5) Uani 1 1 d . . .
C25 C 0.60034(12) 0.30674(17) 0.61707(8) 0.0414(5) Uani 1 1 d . . .
C26 C 0.62721(14) 0.2636(2) 0.66148(10) 0.0614(8) Uani 1 1 d . . .
H26 H 0.6002 0.2464 0.6804 0.074 Uiso 1 1 calc R . .
C27 C 0.69254(15) 0.2456(3) 0.67812(11) 0.0764(10) Uani 1 1 d . . .
H27 H 0.7105 0.2167 0.7087 0.092 Uiso 1 1 calc R . .
C28 C 0.73228(15) 0.2689(3) 0.65096(10) 0.0654(8) Uani 1 1 d . . .
H28 H 0.7775 0.2564 0.6627 0.079 Uiso 1 1 calc R . .
C29 C 0.70618(14) 0.3106(2) 0.60662(10) 0.0602(7) Uani 1 1 d . . .
H29 H 0.7334 0.3270 0.5877 0.072 Uiso 1 1 calc R . .
C30 C 0.64058(13) 0.3285(2) 0.58968(9) 0.0510(6) Uani 1 1 d . . .
H30 H 0.6227 0.3561 0.5588 0.061 Uiso 1 1 calc R . .
C31 C 0.38765(10) 0.63842(16) 0.66727(8) 0.0349(5) Uani 1 1 d . . .
C32 C 0.36877(11) 0.67356(17) 0.61766(8) 0.0367(5) Uani 1 1 d . . .
C33 C 0.34253(13) 0.61285(19) 0.57860(8) 0.0482(6) Uani 1 1 d . . .
H33 H 0.3358 0.5458 0.5837 0.058 Uiso 1 1 calc R . .
C34 C 0.32622(15) 0.6489(2) 0.53268(9) 0.0593(7) Uani 1 1 d . . .
H34 H 0.3088 0.6064 0.5064 0.071 Uiso 1 1 calc R . .
C35 C 0.33498(14) 0.7466(2) 0.52450(10) 0.0570(7) Uani 1 1 d . . .
H35 H 0.3238 0.7710 0.4927 0.068 Uiso 1 1 calc R . .
C36 C 0.35993(14) 0.8078(2) 0.56267(9) 0.0537(7) Uani 1 1 d . . .
H36 H 0.3657 0.8751 0.5574 0.064 Uiso 1 1 calc R . .
C37 C 0.37668(12) 0.77138(18) 0.60870(9) 0.0472(6) Uani 1 1 d . . .
H37 H 0.3940 0.8143 0.6349 0.057 Uiso 1 1 calc R . .
C38 C 0.40202(11) 0.69453(17) 0.70871(8) 0.0390(5) Uani 1 1 d . . .
H38 H 0.4012 0.7636 0.7105 0.047 Uiso 1 1 calc R . .
C39 C 0.41773(10) 0.63042(16) 0.74661(8) 0.0360(5) Uani 1 1 d . . .
C40 C 0.43591(10) 0.64848(17) 0.79853(8) 0.0372(5) Uani 1 1 d . . .
C41 C 0.44266(13) 0.74389(19) 0.81538(9) 0.0485(6) Uani 1 1 d . . .
H41 H 0.4358 0.7966 0.7934 0.058 Uiso 1 1 calc R . .
C42 C 0.45919(14) 0.7626(2) 0.86369(10) 0.0542(7) Uani 1 1 d . . .
H42 H 0.4632 0.8281 0.8748 0.065 Uiso 1 1 calc R . .
C43 C 0.46989(13) 0.6876(2) 0.89589(9) 0.0515(6) Uani 1 1 d . . .
H43 H 0.4815 0.7009 0.9292 0.062 Uiso 1 1 calc R . .
C44 C 0.46379(14) 0.5936(2) 0.87991(9) 0.0545(7) Uani 1 1 d . . .
H44 H 0.4716 0.5416 0.9023 0.065 Uiso 1 1 calc R . .
C45 C 0.44640(14) 0.57334(19) 0.83148(9) 0.0491(6) Uani 1 1 d . . .
H45 H 0.4416 0.5076 0.8208 0.059 Uiso 1 1 calc R . .
Cu1 Cu 0.373983(12) 0.416979(17) 0.642189(8) 0.02934(10) Uani 1 1 d . . ''
N1 N 0.30555(9) 0.32423(13) 0.65132(6) 0.0371(4) Uani 1 1 d . . .
N2 N 0.32720(9) 0.24761(13) 0.68097(7) 0.0388(4) Uani 1 1 d . . .
H2 H 0.3683 0.2377 0.6968 0.047 Uiso 1 1 calc R . .
N3 N 0.43240(9) 0.36959(14) 0.60349(6) 0.0374(4) Uani 1 1 d . . .
N4 N 0.49439(9) 0.34656(13) 0.62788(6) 0.0376(4) Uani 1 1 d . . .
H4A H 0.5091 0.3427 0.6593 0.045 Uiso 1 1 calc R . .
N5 N 0.39382(9) 0.54348(14) 0.67874(6) 0.0360(4) Uani 1 1 d . . .
N6 N 0.41200(9) 0.54080(13) 0.72716(6) 0.0365(4) Uani 1 1 d . . .
H6A H 0.4192 0.4866 0.7440 0.044 Uiso 1 1 calc R . .
O1 O 0.53986(9) 0.36630(12) 0.72868(6) 0.0479(4) Uani 1 1 d . . .
O2 O 0.45875(8) 0.24408(14) 0.71219(6) 0.0512(4) Uani 1 1 d . . .
S1 S 0.5000 0.30443(5) 0.7500 0.02995(17) Uani 1 2 d S . .


_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 1.344(3) . ?
C1 C8 1.394(3) . ?
C1 C2 1.468(3) . ?
C2 C3 1.388(4) . ?
C2 C7 1.394(4) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.376(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.348(3) . ?
C9 C10 1.471(3) . ?
C10 C11 1.380(4) . ?
C10 C15 1.390(4) . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.360(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N3 1.349(3) . ?
C16 C23 1.399(3) . ?
C16 C17 1.471(3) . ?
C17 C18 1.381(4) . ?
C17 C22 1.396(3) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9500 . ?
C24 N4 1.351(3) . ?
C24 C25 1.463(3) . ?
C25 C30 1.383(3) . ?
C25 C26 1.389(3) . ?
C26 C27 1.371(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 N5 1.342(3) . ?
C31 C38 1.392(3) . ?
C31 C32 1.469(3) . ?
C32 C37 1.388(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.377(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.377(3) . ?
C38 H38 0.9500 . ?
C39 N6 1.345(3) . ?
C39 C40 1.474(3) . ?
C40 C45 1.384(3) . ?
C40 C41 1.391(3) . ?
C41 C42 1.377(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.368(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
Cu1 N5 2.0165(19) . ?
Cu1 N1 2.0295(19) . ?
Cu1 N3 2.0418(19) . ?
N1 N2 1.354(3) . ?
N2 H2 0.8800 . ?
N3 N4 1.353(3) . ?
N4 H4A 0.8800 . ?
N5 N6 1.355(2) . ?
N6 H6A 0.8800 . ?
O1 S1 1.4761(16) . ?
O2 S1 1.4543(16) . ?
S1 O2 1.4543(16) 2_656 ?
S1 O1 1.4761(16) 2_656 ?

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 C8 110.0(2) . . ?
N1 C1 C2 122.7(2) . . ?
C8 C1 C2 127.3(2) . . ?
C3 C2 C7 119.2(2) . . ?
C3 C2 C1 121.8(2) . . ?
C7 C2 C1 119.0(2) . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 C1 106.5(2) . . ?
C9 C8 H8 126.7 . . ?
C1 C8 H8 126.7 . . ?
N2 C9 C8 106.0(2) . . ?
N2 C9 C10 122.6(2) . . ?
C8 C9 C10 131.4(2) . . ?
C11 C10 C15 118.3(2) . . ?
C11 C10 C9 119.9(2) . . ?
C15 C10 C9 121.7(2) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
N3 C16 C23 109.7(2) . . ?
N3 C16 C17 121.9(2) . . ?
C23 C16 C17 128.4(2) . . ?
C18 C17 C22 118.7(2) . . ?
C18 C17 C16 122.3(2) . . ?
C22 C17 C16 119.0(2) . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C24 C23 C16 106.8(2) . . ?
C24 C23 H23 126.6 . . ?
C16 C23 H23 126.6 . . ?
N4 C24 C23 105.8(2) . . ?
N4 C24 C25 122.4(2) . . ?
C23 C24 C25 131.8(2) . . ?
C30 C25 C26 118.5(2) . . ?
C30 C25 C24 119.4(2) . . ?
C26 C25 C24 122.0(2) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
N5 C31 C38 109.80(19) . . ?
N5 C31 C32 122.9(2) . . ?
C38 C31 C32 127.3(2) . . ?
C37 C32 C33 117.8(2) . . ?
C37 C32 C31 119.4(2) . . ?
C33 C32 C31 122.8(2) . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.4(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C32 121.6(2) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
C39 C38 C31 106.7(2) . . ?
C39 C38 H38 126.7 . . ?
C31 C38 H38 126.7 . . ?
N6 C39 C38 105.81(19) . . ?
N6 C39 C40 123.6(2) . . ?
C38 C39 C40 130.6(2) . . ?
C45 C40 C41 118.4(2) . . ?
C45 C40 C39 122.2(2) . . ?
C41 C40 C39 119.5(2) . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.6(2) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 120.2(2) . . ?
C44 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
N5 Cu1 N1 121.08(7) . . ?
N5 Cu1 N3 120.07(7) . . ?
N1 Cu1 N3 118.13(7) . . ?
C1 N1 N2 105.26(18) . . ?
C1 N1 Cu1 138.19(15) . . ?
N2 N1 Cu1 116.50(14) . . ?
C9 N2 N1 112.24(18) . . ?
C9 N2 H2 123.9 . . ?
N1 N2 H2 123.9 . . ?
C16 N3 N4 105.22(18) . . ?
C16 N3 Cu1 136.47(16) . . ?
N4 N3 Cu1 117.45(13) . . ?
C24 N4 N3 112.60(18) . . ?
C24 N4 H4A 123.7 . . ?
N3 N4 H4A 123.7 . . ?
C31 N5 N6 105.34(18) . . ?
C31 N5 Cu1 135.47(15) . . ?
N6 N5 Cu1 118.80(14) . . ?
C39 N6 N5 112.35(18) . . ?
C39 N6 H6A 123.8 . . ?
N5 N6 H6A 123.8 . . ?
O2 S1 O2 110.61(16) . 2_656 ?
O2 S1 O1 107.87(9) . . ?
O2 S1 O1 110.35(10) 2_656 . ?
O2 S1 O1 110.35(10) . 2_656 ?
O2 S1 O1 107.87(9) 2_656 2_656 ?
O1 S1 O1 109.81(14) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.052

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 -0.039 0.250 261.1 30.0
2 0.500 0.039 0.750 261.2 31.9
3 1.000 0.461 0.250 261.1 30.0
4 1.000 0.539 0.750 261.1 31.9
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_d19232
_database_code_depnum_ccdc_archive 'CCDC 1906964'
loop_
_audit_author_name
_audit_author_address
'Ting-Sen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H72 Ag2 N12 O4 S'
_chemical_formula_sum            'C90 H72 Ag2 N12 O4 S'
_chemical_formula_weight         1633.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   12.1323(5)
_cell_length_b                   17.6149(6)
_cell_length_c                   35.9629(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7810(10)
_cell_angle_gamma                90.00
_cell_volume                     7681.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.358
_cell_measurement_theta_max      25.327

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3352
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7420
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  'D8 Venture'
_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            135114
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.36
_reflns_number_total             14033
_reflns_number_gt                12554
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0304P)²+5.6616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14033
_refine_ls_number_parameters     982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_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 0.5352(2) 0.68550(15) 0.77290(6) 0.0461(6) Uani 1 1 d . . .
C2 C 0.4897(2) 0.73091(18) 0.80312(7) 0.0558(7) Uani 1 1 d . . .
C3 C 0.5039(3) 0.7048(3) 0.83975(8) 0.0872(11) Uani 1 1 d . . .
H3 H 0.5395 0.6577 0.8448 0.105 Uiso 1 1 calc R . .
C4 C 0.4651(4) 0.7490(3) 0.86871(9) 0.1108(17) Uani 1 1 d . . .
H4 H 0.4755 0.7325 0.8937 0.133 Uiso 1 1 calc R . .
C5 C 0.4110(3) 0.8172(3) 0.86116(10) 0.0978(14) Uani 1 1 d . . .
H5 H 0.3870 0.8477 0.8811 0.117 Uiso 1 1 calc R . .
C6 C 0.3919(2) 0.84110(19) 0.82502(8) 0.0663(8) Uani 1 1 d . . .
H6 H 0.3524 0.8867 0.8199 0.080 Uiso 1 1 calc R . .
C7 C 0.4313(2) 0.79743(15) 0.79634(7) 0.0496(6) Uani 1 1 d . . .
H7 H 0.4181 0.8134 0.7714 0.059 Uiso 1 1 calc R . .
C8 C 0.6271(2) 0.63775(16) 0.77397(6) 0.0518(6) Uani 1 1 d . . .
H8 H 0.6733 0.6267 0.7951 0.062 Uiso 1 1 calc R . .
C9 C 0.63769(18) 0.60999(13) 0.73867(6) 0.0403(5) Uani 1 1 d . . .
C10 C 0.71938(18) 0.55999(13) 0.72248(6) 0.0405(5) Uani 1 1 d . . .
C11 C 0.7074(2) 0.53254(16) 0.68652(7) 0.0529(6) Uani 1 1 d . . .
H11 H 0.6446 0.5465 0.6716 0.064 Uiso 1 1 calc R . .
C12 C 0.7860(2) 0.48497(17) 0.67219(8) 0.0611(7) Uani 1 1 d . . .
H12 H 0.7771 0.4667 0.6474 0.073 Uiso 1 1 calc R . .
C13 C 0.8771(2) 0.46388(16) 0.69343(9) 0.0607(7) Uani 1 1 d . . .
H13 H 0.9308 0.4309 0.6835 0.073 Uiso 1 1 calc R . .
C14 C 0.8899(2) 0.49059(16) 0.72883(8) 0.0589(7) Uani 1 1 d . . .
H14 H 0.9528 0.4762 0.7436 0.071 Uiso 1 1 calc R . .
C15 C 0.81254(19) 0.53830(15) 0.74342(7) 0.0494(6) Uani 1 1 d . . .
H15 H 0.8228 0.5567 0.7681 0.059 Uiso 1 1 calc R . .
C16 C 0.09874(16) 0.68443(10) 0.70377(5) 0.0283(4) Uani 1 1 d . . .
C17 C 0.08460(17) 0.69919(10) 0.74364(5) 0.0299(4) Uani 1 1 d . . .
C18 C 0.17276(18) 0.69817(11) 0.76936(6) 0.0348(5) Uani 1 1 d . . .
H18 H 0.2455 0.6907 0.7611 0.042 Uiso 1 1 calc R . .
C19 C 0.1553(2) 0.70798(13) 0.80692(6) 0.0427(5) Uani 1 1 d . . .
H19 H 0.2161 0.7075 0.8242 0.051 Uiso 1 1 calc R . .
C20 C 0.0499(2) 0.71848(13) 0.81935(6) 0.0464(6) Uani 1 1 d . . .
H20 H 0.0380 0.7246 0.8452 0.056 Uiso 1 1 calc R . .
C21 C -0.0380(2) 0.72011(14) 0.79415(7) 0.0456(6) Uani 1 1 d . . .
H21 H -0.1105 0.7279 0.8027 0.055 Uiso 1 1 calc R . .
C22 C -0.02150(18) 0.71054(12) 0.75647(6) 0.0387(5) Uani 1 1 d . . .
H22 H -0.0826 0.7117 0.7393 0.046 Uiso 1 1 calc R . .
C23 C 0.02307(16) 0.65044(11) 0.67892(5) 0.0316(4) Uani 1 1 d . . .
H23 H -0.0503 0.6355 0.6839 0.038 Uiso 1 1 calc R . .
C24 C 0.07571(15) 0.64279(11) 0.64573(5) 0.0291(4) Uani 1 1 d . . .
C25 C 0.03902(16) 0.60527(11) 0.61121(5) 0.0315(4) Uani 1 1 d . . .
C26 C -0.07053(19) 0.58493(16) 0.60636(7) 0.0515(6) Uani 1 1 d . . .
H26 H -0.1222 0.5997 0.6243 0.062 Uiso 1 1 calc R . .
C27 C -0.1054(2) 0.54332(17) 0.57566(7) 0.0575(7) Uani 1 1 d . . .
H27 H -0.1807 0.5288 0.5729 0.069 Uiso 1 1 calc R . .
C28 C -0.0327(2) 0.52283(15) 0.54926(7) 0.0515(6) Uani 1 1 d . . .
H28 H -0.0565 0.4928 0.5286 0.062 Uiso 1 1 calc R . .
C29 C 0.0744(2) 0.5459(2) 0.55287(8) 0.0709(9) Uani 1 1 d . . .
H29 H 0.1247 0.5335 0.5341 0.085 Uiso 1 1 calc R . .
C30 C 0.11032(19) 0.58728(17) 0.58363(7) 0.0564(7) Uani 1 1 d . . .
H30 H 0.1850 0.6034 0.5857 0.068 Uiso 1 1 calc R . .
C31 C 0.37252(17) 0.93608(11) 0.70041(5) 0.0306(4) Uani 1 1 d . . .
C32 C 0.28699(17) 0.94658(11) 0.72818(5) 0.0311(4) Uani 1 1 d . . .
C33 C 0.20063(18) 0.89537(12) 0.73137(6) 0.0382(5) Uani 1 1 d . . .
H33 H 0.1961 0.8528 0.7152 0.046 Uiso 1 1 calc R . .
C34 C 0.12124(19) 0.90541(13) 0.75769(6) 0.0424(5) Uani 1 1 d . . .
H34 H 0.0639 0.8691 0.7599 0.051 Uiso 1 1 calc R . .
C35 C 0.1252(2) 0.96814(13) 0.78069(6) 0.0428(5) Uani 1 1 d . . .
H35 H 0.0696 0.9759 0.7983 0.051 Uiso 1 1 calc R . .
C36 C 0.2101(2) 1.01946(13) 0.77798(7) 0.0469(6) Uani 1 1 d . . .
H36 H 0.2132 1.0625 0.7939 0.056 Uiso 1 1 calc R . .
C37 C 0.2909(2) 1.00863(12) 0.75222(6) 0.0413(5) Uani 1 1 d . . .
H37 H 0.3498 1.0440 0.7509 0.050 Uiso 1 1 calc R . .
C38 C 0.44005(17) 0.99018(11) 0.68370(5) 0.0324(4) Uani 1 1 d . . .
H38 H 0.4412 1.0433 0.6882 0.039 Uiso 1 1 calc R . .
C39 C 0.50451(16) 0.95045(11) 0.65933(5) 0.0304(4) Uani 1 1 d . . .
C40 C 0.58995(16) 0.97405(11) 0.63366(6) 0.0313(4) Uani 1 1 d . . .
C41 C 0.64891(18) 1.04091(12) 0.63991(6) 0.0402(5) Uani 1 1 d . . .
H41 H 0.6323 1.0721 0.6605 0.048 Uiso 1 1 calc R . .
C42 C 0.7314(2) 1.06236(14) 0.61634(7) 0.0480(6) Uani 1 1 d . . .
H42 H 0.7711 1.1081 0.6209 0.058 Uiso 1 1 calc R . .
C43 C 0.75644(19) 1.01769(14) 0.58630(7) 0.0491(6) Uani 1 1 d . . .
H43 H 0.8138 1.0322 0.5704 0.059 Uiso 1 1 calc R . .
C44 C 0.6977(2) 0.95153(14) 0.57942(7) 0.0488(6) Uani 1 1 d . . .
H44 H 0.7143 0.9208 0.5586 0.059 Uiso 1 1 calc R . .
C45 C 0.61474(19) 0.93004(12) 0.60286(6) 0.0401(5) Uani 1 1 d . . .
H45 H 0.5743 0.8848 0.5979 0.048 Uiso 1 1 calc R . .
C46 C 0.49711(17) 0.85821(11) 0.50204(6) 0.0323(4) Uani 1 1 d . . .
C47 C 0.58095(17) 0.86497(11) 0.47349(6) 0.0334(4) Uani 1 1 d . . .
C48 C 0.55346(19) 0.89961(12) 0.43960(6) 0.0413(5) Uani 1 1 d . . .
H48 H 0.4816 0.9198 0.4354 0.050 Uiso 1 1 calc R . .
C49 C 0.6302(2) 0.90476(14) 0.41205(7) 0.0475(6) Uani 1 1 d . . .
H49 H 0.6107 0.9289 0.3892 0.057 Uiso 1 1 calc R . .
C50 C 0.7345(2) 0.87514(13) 0.41752(7) 0.0464(6) Uani 1 1 d . . .
H50 H 0.7862 0.8777 0.3983 0.056 Uiso 1 1 calc R . .
C51 C 0.7635(2) 0.84173(13) 0.45110(7) 0.0447(5) Uani 1 1 d . . .
H51 H 0.8358 0.8220 0.4551 0.054 Uiso 1 1 calc R . .
C52 C 0.68763(17) 0.83678(11) 0.47912(6) 0.0365(5) Uani 1 1 d . . .
H52 H 0.7085 0.8141 0.5022 0.044 Uiso 1 1 calc R . .
C53 C 0.41041(17) 0.90791(11) 0.50913(6) 0.0357(5) Uani 1 1 d . . .
H53 H 0.3933 0.9538 0.4963 0.043 Uiso 1 1 calc R . .
C54 C 0.35474(17) 0.87720(11) 0.53832(6) 0.0339(4) Uani 1 1 d . . .
C55 C 0.25951(17) 0.90543(12) 0.55832(6) 0.0369(5) Uani 1 1 d . . .
C56 C 0.24506(19) 0.88814(14) 0.59563(7) 0.0463(5) Uani 1 1 d . . .
H56 H 0.2963 0.8560 0.6084 0.056 Uiso 1 1 calc R . .
C57 C 0.1565(2) 0.91756(17) 0.61411(8) 0.0588(7) Uani 1 1 d . . .
H57 H 0.1475 0.9058 0.6396 0.071 Uiso 1 1 calc R . .
C58 C 0.0812(2) 0.96374(15) 0.59583(9) 0.0613(7) Uani 1 1 d . . .
H58 H 0.0203 0.9837 0.6087 0.074 Uiso 1 1 calc R . .
C59 C 0.0942(2) 0.98101(15) 0.55899(9) 0.0597(7) Uani 1 1 d . . .
H59 H 0.0422 1.0129 0.5464 0.072 Uiso 1 1 calc R . .
C60 C 0.18304(19) 0.95211(13) 0.54013(8) 0.0482(6) Uani 1 1 d . . .
H60 H 0.1916 0.9643 0.5147 0.058 Uiso 1 1 calc R . .
C61 C 0.86781(16) 0.75307(11) 0.56383(6) 0.0333(4) Uani 1 1 d . . .
C62 C 0.92716(17) 0.73804(13) 0.52954(6) 0.0379(5) Uani 1 1 d . . .
C63 C 1.0258(2) 0.77556(17) 0.52332(8) 0.0585(7) Uani 1 1 d . . .
H63 H 1.0527 0.8122 0.5407 0.070 Uiso 1 1 calc R . .
C64 C 1.0852(2) 0.7599(2) 0.49200(9) 0.0731(9) Uani 1 1 d . . .
H64 H 1.1524 0.7860 0.4881 0.088 Uiso 1 1 calc R . .
C65 C 1.0478(2) 0.70709(19) 0.46657(8) 0.0634(8) Uani 1 1 d . . .
H65 H 1.0898 0.6956 0.4454 0.076 Uiso 1 1 calc R . .
C66 C 0.9492(2) 0.67084(15) 0.47191(7) 0.0506(6) Uani 1 1 d . . .
H66 H 0.9217 0.6354 0.4540 0.061 Uiso 1 1 calc R . .
C67 C 0.88959(18) 0.68572(13) 0.50335(6) 0.0400(5) Uani 1 1 d . . .
H67 H 0.8222 0.6597 0.5070 0.048 Uiso 1 1 calc R . .
C68 C 0.90862(17) 0.78702(12) 0.59659(6) 0.0362(5) Uani 1 1 d . . .
H68 H 0.9804 0.8073 0.6010 0.043 Uiso 1 1 calc R . .
C69 C 0.82356(16) 0.78514(12) 0.62123(6) 0.0333(4) Uani 1 1 d . . .
C70 C 0.81533(17) 0.81324(12) 0.65928(6) 0.0355(5) Uani 1 1 d . . .
C71 C 0.74187(19) 0.78173(15) 0.68379(6) 0.0445(5) Uani 1 1 d . . .
H71 H 0.6969 0.7402 0.6761 0.053 Uiso 1 1 calc R . .
C72 C 0.7337(2) 0.81060(16) 0.71952(7) 0.0547(6) Uani 1 1 d . . .
H72 H 0.6829 0.7889 0.7361 0.066 Uiso 1 1 calc R . .
C73 C 0.7990(2) 0.87041(16) 0.73105(7) 0.0549(7) Uani 1 1 d . . .
H73 H 0.7941 0.8897 0.7556 0.066 Uiso 1 1 calc R . .
C74 C 0.8714(2) 0.90215(16) 0.70695(7) 0.0577(7) Uani 1 1 d . . .
H74 H 0.9160 0.9438 0.7148 0.069 Uiso 1 1 calc R . .
C75 C 0.8798(2) 0.87404(14) 0.67139(7) 0.0493(6) Uani 1 1 d . . .
H75 H 0.9303 0.8965 0.6550 0.059 Uiso 1 1 calc R . .
C76 C 0.64018(14) 0.53346(10) 0.48617(5) 0.0250(4) Uani 1 1 d . . .
C77 C 0.64576(15) 0.56532(10) 0.44837(5) 0.0261(4) Uani 1 1 d . . .
C78 C 0.64923(17) 0.64279(11) 0.44129(6) 0.0343(4) Uani 1 1 d . . .
H78 H 0.6506 0.6777 0.4615 0.041 Uiso 1 1 calc R . .
C79 C 0.65071(19) 0.66966(12) 0.40517(6) 0.0406(5) Uani 1 1 d . . .
H79 H 0.6523 0.7228 0.4007 0.049 Uiso 1 1 calc R . .
C80 C 0.6499(2) 0.61975(13) 0.37555(6) 0.0421(5) Uani 1 1 d . . .
H80 H 0.6514 0.6384 0.3508 0.051 Uiso 1 1 calc R . .
C81 C 0.6469(2) 0.54273(13) 0.38218(6) 0.0417(5) Uani 1 1 d . . .
H81 H 0.6468 0.5081 0.3619 0.050 Uiso 1 1 calc R . .
C82 C 0.64417(17) 0.51585(11) 0.41823(5) 0.0331(4) Uani 1 1 d . . .
H82 H 0.6411 0.4627 0.4225 0.040 Uiso 1 1 calc R . .
C83 C 0.65360(15) 0.45726(10) 0.49670(5) 0.0276(4) Uani 1 1 d . . .
H83 H 0.6721 0.4160 0.4811 0.033 Uiso 1 1 calc R . .
C84 C 0.63461(14) 0.45410(10) 0.53411(5) 0.0257(4) Uani 1 1 d . . .
C85 C 0.63776(15) 0.38996(11) 0.56004(5) 0.0283(4) Uani 1 1 d . . .
C86 C 0.65109(18) 0.31640(12) 0.54645(6) 0.0386(5) Uani 1 1 d . . .
H86 H 0.6565 0.3083 0.5205 0.046 Uiso 1 1 calc R . .
C87 C 0.6565(2) 0.25539(12) 0.57043(7) 0.0466(6) Uani 1 1 d . . .
H87 H 0.6657 0.2056 0.5609 0.056 Uiso 1 1 calc R . .
C88 C 0.6486(2) 0.26644(14) 0.60809(7) 0.0517(6) Uani 1 1 d . . .
H88 H 0.6535 0.2244 0.6246 0.062 Uiso 1 1 calc R . .
C89 C 0.6336(2) 0.33834(14) 0.62189(7) 0.0545(7) Uani 1 1 d . . .
H89 H 0.6270 0.3458 0.6479 0.065 Uiso 1 1 calc R . .
C90 C 0.62820(19) 0.39988(12) 0.59793(6) 0.0406(5) Uani 1 1 d . . .
H90 H 0.6178 0.4494 0.6076 0.049 Uiso 1 1 calc R . .
Ag1 Ag 0.357107(12) 0.746280(8) 0.704243(4) 0.03196(5) Uani 1 1 d . . .
Ag2 Ag 0.597537(14) 0.695936(8) 0.532106(4) 0.03486(5) Uani 1 1 d . . .
N1 N 0.48979(15) 0.68672(10) 0.73855(5) 0.0377(4) Uani 1 1 d . . .
N2 N 0.55288(14) 0.64038(10) 0.71837(5) 0.0359(4) Uani 1 1 d . . .
H2 H 0.5403 0.6309 0.6946 0.043 Uiso 1 1 calc R . .
N3 N 0.19355(13) 0.69864(9) 0.68667(4) 0.0302(4) Uani 1 1 d . . .
N4 N 0.17728(13) 0.67301(9) 0.65134(4) 0.0299(3) Uani 1 1 d . . .
H4A H 0.2270 0.6757 0.6341 0.036 Uiso 1 1 calc R . .
N5 N 0.39503(14) 0.86674(9) 0.68720(5) 0.0314(4) Uani 1 1 d . . .
N6 N 0.47456(14) 0.87700(9) 0.66234(5) 0.0311(4) Uani 1 1 d . . .
H6A H 0.5037 0.8399 0.6495 0.037 Uiso 1 1 calc R . .
N7 N 0.49490(14) 0.79912(9) 0.52569(5) 0.0325(4) Uani 1 1 d . . .
N8 N 0.40758(14) 0.81186(9) 0.54749(5) 0.0330(4) Uani 1 1 d . . .
H8A H 0.3877 0.7813 0.5654 0.040 Uiso 1 1 calc R . .
N9 N 0.76225(13) 0.73178(10) 0.56764(5) 0.0334(4) Uani 1 1 d . . .
N10 N 0.73850(13) 0.75118(9) 0.60271(5) 0.0333(4) Uani 1 1 d . . .
H10 H 0.6742 0.7426 0.6125 0.040 Uiso 1 1 calc R . .
N11 N 0.61538(12) 0.57520(8) 0.51582(4) 0.0255(3) Uani 1 1 d . . .
N12 N 0.61276(12) 0.52614(9) 0.54464(4) 0.0261(3) Uani 1 1 d . . .
H12A H 0.5985 0.5395 0.5676 0.031 Uiso 1 1 calc R . .
O1 O 0.43795(12) 0.63414(9) 0.65302(4) 0.0411(4) Uani 1 1 d . . .
O2 O 0.36088(12) 0.69450(9) 0.59909(5) 0.0457(4) Uani 1 1 d . . .
O3 O 0.52595(12) 0.74492(8) 0.62800(5) 0.0444(4) Uani 1 1 d . . .
O4 O 0.53462(13) 0.62831(8) 0.59563(4) 0.0436(4) Uani 1 1 d . . .
S1 S 0.46477(4) 0.67434(3) 0.618855(13) 0.02528(10) 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 N1 1.337(3) . ?
C1 C8 1.396(3) . ?
C1 C2 1.471(4) . ?
C2 C7 1.387(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.370(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.353(3) . ?
C9 C10 1.460(3) . ?
C10 C11 1.384(3) . ?
C10 C15 1.392(3) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N3 1.345(3) . ?
C16 C23 1.396(3) . ?
C16 C17 1.472(3) . ?
C17 C18 1.392(3) . ?
C17 C22 1.395(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 N4 1.352(2) . ?
C24 C25 1.463(3) . ?
C25 C30 1.373(3) . ?
C25 C26 1.382(3) . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.364(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.364(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 N5 1.342(2) . ?
C31 C38 1.404(3) . ?
C31 C32 1.474(3) . ?
C32 C33 1.390(3) . ?
C32 C37 1.393(3) . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.383(3) . ?
C38 H38 0.9500 . ?
C39 N6 1.349(2) . ?
C39 C40 1.469(3) . ?
C40 C45 1.392(3) . ?
C40 C41 1.393(3) . ?
C41 C42 1.384(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 N7 1.345(3) . ?
C46 C53 1.398(3) . ?
C46 C47 1.473(3) . ?
C47 C52 1.395(3) . ?
C47 C48 1.394(3) . ?
C48 C49 1.383(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.379(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.377(3) . ?
C53 H53 0.9500 . ?
C54 N8 1.353(3) . ?
C54 C55 1.467(3) . ?
C55 C60 1.388(3) . ?
C55 C56 1.392(3) . ?
C56 C57 1.382(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.373(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 N9 1.345(3) . ?
C61 C68 1.398(3) . ?
C61 C62 1.471(3) . ?
C62 C67 1.385(3) . ?
C62 C63 1.392(3) . ?
C63 C64 1.383(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.376(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.386(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.381(3) . ?
C68 H68 0.9500 . ?
C69 N10 1.350(3) . ?
C69 C70 1.462(3) . ?
C70 C75 1.389(3) . ?
C70 C71 1.388(3) . ?
C71 C72 1.388(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.374(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.372(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.378(3) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 N11 1.337(2) . ?
C76 C83 1.403(3) . ?
C76 C77 1.474(3) . ?
C77 C78 1.389(3) . ?
C77 C82 1.391(3) . ?
C78 C79 1.383(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.381(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.378(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.382(3) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.373(3) . ?
C83 H83 0.9500 . ?
C84 N12 1.353(2) . ?
C84 C85 1.465(3) . ?
C85 C90 1.382(3) . ?
C85 C86 1.396(3) . ?
C86 C87 1.378(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.374(4) . ?
C87 H87 0.9500 . ?
C88 C89 1.374(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.385(3) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
Ag1 N3 2.2278(16) . ?
Ag1 N1 2.2563(18) . ?
Ag1 N5 2.2598(16) . ?
Ag2 N7 2.2112(16) . ?
Ag2 N11 2.2184(15) . ?
Ag2 N9 2.4221(17) . ?
N1 N2 1.347(2) . ?
N2 H2 0.8800 . ?
N3 N4 1.357(2) . ?
N4 H4A 0.8800 . ?
N5 N6 1.348(2) . ?
N6 H6A 0.8800 . ?
N7 N8 1.356(2) . ?
N8 H8A 0.8800 . ?
N9 N10 1.346(2) . ?
N10 H10 0.8800 . ?
N11 N12 1.351(2) . ?
N12 H12A 0.8800 . ?
O1 S1 1.4634(14) . ?
O2 S1 1.4712(15) . ?
O3 S1 1.4797(14) . ?
O4 S1 1.4552(14) . ?

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 C8 109.9(2) . . ?
N1 C1 C2 121.4(2) . . ?
C8 C1 C2 128.7(2) . . ?
C7 C2 C3 119.3(3) . . ?
C7 C2 C1 122.1(2) . . ?
C3 C2 C1 118.6(3) . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C2 121.7(3) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C9 C8 C1 106.7(2) . . ?
C9 C8 H8 126.7 . . ?
C1 C8 H8 126.7 . . ?
N2 C9 C8 105.5(2) . . ?
N2 C9 C10 122.5(2) . . ?
C8 C9 C10 132.0(2) . . ?
C11 C10 C15 118.0(2) . . ?
C11 C10 C9 122.0(2) . . ?
C15 C10 C9 120.0(2) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.9(2) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
N3 C16 C23 109.99(17) . . ?
N3 C16 C17 122.66(17) . . ?
C23 C16 C17 127.22(18) . . ?
C18 C17 C22 118.66(19) . . ?
C18 C17 C16 122.30(18) . . ?
C22 C17 C16 118.95(18) . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C16 106.46(17) . . ?
C24 C23 H23 126.8 . . ?
C16 C23 H23 126.8 . . ?
N4 C24 C23 106.09(16) . . ?
N4 C24 C25 123.80(17) . . ?
C23 C24 C25 129.95(18) . . ?
C30 C25 C26 118.3(2) . . ?
C30 C25 C24 122.35(19) . . ?
C26 C25 C24 119.35(19) . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.3(2) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.6(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
N5 C31 C38 109.78(17) . . ?
N5 C31 C32 120.63(17) . . ?
C38 C31 C32 129.59(18) . . ?
C33 C32 C37 117.97(19) . . ?
C33 C32 C31 121.51(18) . . ?
C37 C32 C31 120.52(19) . . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.3(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 120.9(2) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
C39 C38 C31 106.08(17) . . ?
C39 C38 H38 127.0 . . ?
C31 C38 H38 127.0 . . ?
N6 C39 C38 105.99(17) . . ?
N6 C39 C40 121.25(17) . . ?
C38 C39 C40 132.77(18) . . ?
C45 C40 C41 118.47(19) . . ?
C45 C40 C39 121.08(18) . . ?
C41 C40 C39 120.44(19) . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.8(2) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.7(2) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
N7 C46 C53 109.86(18) . . ?
N7 C46 C47 122.09(18) . . ?
C53 C46 C47 128.05(18) . . ?
C52 C47 C48 118.6(2) . . ?
C52 C47 C46 121.86(18) . . ?
C48 C47 C46 119.56(19) . . ?
C49 C48 C47 120.5(2) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C48 120.6(2) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.7(2) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 120.3(2) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 120.4(2) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
C54 C53 C46 106.42(18) . . ?
C54 C53 H53 126.8 . . ?
C46 C53 H53 126.8 . . ?
N8 C54 C53 106.28(18) . . ?
N8 C54 C55 122.90(19) . . ?
C53 C54 C55 130.80(19) . . ?
C60 C55 C56 118.8(2) . . ?
C60 C55 C54 119.7(2) . . ?
C56 C55 C54 121.5(2) . . ?
C57 C56 C55 120.3(2) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C56 120.5(3) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 119.8(2) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C58 C59 C60 120.3(3) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C55 120.3(2) . . ?
C59 C60 H60 119.8 . . ?
C55 C60 H60 119.8 . . ?
N9 C61 C68 110.29(18) . . ?
N9 C61 C62 121.83(19) . . ?
C68 C61 C62 127.84(19) . . ?
C67 C62 C63 118.2(2) . . ?
C67 C62 C61 122.0(2) . . ?
C63 C62 C61 119.7(2) . . ?
C64 C63 C62 120.5(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 120.6(3) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 119.5(2) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C67 120.3(2) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C62 C67 C66 120.8(2) . . ?
C62 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C69 C68 C61 106.15(18) . . ?
C69 C68 H68 126.9 . . ?
C61 C68 H68 126.9 . . ?
N10 C69 C68 105.60(18) . . ?
N10 C69 C70 122.58(18) . . ?
C68 C69 C70 131.81(19) . . ?
C75 C70 C71 118.4(2) . . ?
C75 C70 C69 120.0(2) . . ?
C71 C70 C69 121.53(19) . . ?
C72 C71 C70 120.4(2) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C73 C72 C71 120.2(2) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 119.7(2) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 120.5(2) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C70 120.7(2) . . ?
C74 C75 H75 119.6 . . ?
C70 C75 H75 119.6 . . ?
N11 C76 C83 109.76(16) . . ?
N11 C76 C77 122.96(16) . . ?
C83 C76 C77 127.21(17) . . ?
C78 C77 C82 118.20(18) . . ?
C78 C77 C76 123.06(17) . . ?
C82 C77 C76 118.71(17) . . ?
C79 C78 C77 120.64(19) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C80 C79 C78 120.4(2) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C81 C80 C79 119.5(2) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C80 C81 C82 120.1(2) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C77 121.10(19) . . ?
C81 C82 H82 119.4 . . ?
C77 C82 H82 119.4 . . ?
C84 C83 C76 106.35(16) . . ?
C84 C83 H83 126.8 . . ?
C76 C83 H83 126.8 . . ?
N12 C84 C83 106.06(16) . . ?
N12 C84 C85 123.16(17) . . ?
C83 C84 C85 130.77(17) . . ?
C90 C85 C86 118.46(19) . . ?
C90 C85 C84 121.92(18) . . ?
C86 C85 C84 119.62(18) . . ?
C87 C86 C85 120.6(2) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C88 C87 C86 120.2(2) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C89 C88 C87 120.0(2) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 C90 120.0(2) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C85 C90 C89 120.7(2) . . ?
C85 C90 H90 119.7 . . ?
C89 C90 H90 119.7 . . ?
N3 Ag1 N1 126.44(6) . . ?
N3 Ag1 N5 117.63(6) . . ?
N1 Ag1 N5 115.92(6) . . ?
N7 Ag2 N11 145.06(6) . . ?
N7 Ag2 N9 107.07(6) . . ?
N11 Ag2 N9 107.67(6) . . ?
C1 N1 N2 105.28(18) . . ?
C1 N1 Ag1 141.18(16) . . ?
N2 N1 Ag1 113.26(12) . . ?
N1 N2 C9 112.60(17) . . ?
N1 N2 H2 123.7 . . ?
C9 N2 H2 123.7 . . ?
C16 N3 N4 105.35(15) . . ?
C16 N3 Ag1 135.03(13) . . ?
N4 N3 Ag1 119.55(12) . . ?
C24 N4 N3 112.10(16) . . ?
C24 N4 H4A 124.0 . . ?
N3 N4 H4A 124.0 . . ?
C31 N5 N6 105.70(15) . . ?
C31 N5 Ag1 135.50(13) . . ?
N6 N5 Ag1 117.50(11) . . ?
N5 N6 C39 112.46(16) . . ?
N5 N6 H6A 123.8 . . ?
C39 N6 H6A 123.8 . . ?
C46 N7 N8 105.59(16) . . ?
C46 N7 Ag2 132.85(14) . . ?
N8 N7 Ag2 121.54(12) . . ?
C54 N8 N7 111.86(16) . . ?
C54 N8 H8A 124.1 . . ?
N7 N8 H8A 124.1 . . ?
C61 N9 N10 104.88(16) . . ?
C61 N9 Ag2 142.30(14) . . ?
N10 N9 Ag2 111.30(11) . . ?
N9 N10 C69 113.07(16) . . ?
N9 N10 H10 123.5 . . ?
C69 N10 H10 123.5 . . ?
C76 N11 N12 105.75(14) . . ?
C76 N11 Ag2 139.81(13) . . ?
N12 N11 Ag2 113.96(11) . . ?
N11 N12 C84 112.08(15) . . ?
N11 N12 H12A 124.0 . . ?
C84 N12 H12A 124.0 . . ?
O4 S1 O1 111.16(9) . . ?
O4 S1 O2 111.26(10) . . ?
O1 S1 O2 108.24(9) . . ?
O4 S1 O3 107.38(9) . . ?
O1 S1 O3 110.06(10) . . ?
O2 S1 O3 108.72(9) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.045
