# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401642'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Cu2 N4 O8 S2'
_exptl_crystal_recrystallization_method 'DMF and water'
_chemical_melting_point          ?

_exptl_crystal_description       Reactangular
_exptl_crystal_colour            Yellow

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         711.71

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'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2085(12)
_cell_length_b                   9.8703(14)
_cell_length_c                   17.3769(19)
_cell_angle_alpha                83.411(10)
_cell_angle_beta                 82.267(10)
_cell_angle_gamma                73.463(13)
_cell_volume                     1333.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_absorpt_coefficient_mu    1.812
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14250
_diffrn_reflns_av_unetI/netI     0.1649
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         30.921
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7075
_reflns_number_gt                3858
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+5.5497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7075
_refine_ls_number_parameters     385
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2334
_refine_ls_wR_factor_gt          0.1892
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.86971(12) 0.39702(10) -0.54051(6) 0.0258(3) Uani 1 1 d . . . . .
Cu1 Cu 1.65899(12) 0.07395(9) -0.02454(6) 0.0227(2) Uani 1 1 d . . . . .
S1 S 1.5054(2) 0.00579(19) -0.19339(10) 0.0170(4) Uani 1 1 d . . . . .
S2 S 0.9434(2) 0.4286(2) -0.26738(11) 0.0215(4) Uani 1 1 d . . . . .
O4 O 0.9412(7) 0.4640(6) -0.3509(3) 0.0263(12) Uani 1 1 d . . . . .
O1 O 1.4782(6) 0.0035(5) -0.1082(3) 0.0219(11) Uani 1 1 d . . . . .
C20 C 1.4719(10) -0.2539(7) -0.5949(4) 0.0205(15) Uani 1 1 d . . . . .
H10 H 1.4195 -0.2186 -0.6401 0.025 Uiso 1 1 calc R U . . .
O3 O 1.5892(6) 0.1138(5) -0.2282(3) 0.0210(11) Uani 1 1 d . . . . .
O6 O 1.0415(7) 0.5041(6) -0.2324(3) 0.0298(13) Uani 1 1 d . . . . .
N2 N 0.8427(7) 0.9032(6) -0.0252(3) 0.0188(13) Uani 1 1 d . . . . .
O5 O 0.7756(7) 0.4401(6) -0.2254(3) 0.0323(13) Uani 1 1 d . . . . .
C7 C 1.0641(9) 0.7330(8) 0.0385(4) 0.0193(15) Uani 1 1 d . . . . .
H17 H 1.1229 0.7051 0.0824 0.023 Uiso 1 1 calc R U . . .
N4 N 1.6818(7) -0.4379(6) -0.5312(3) 0.0178(12) Uani 1 1 d . . . . .
C6 C 1.1135(9) 0.6512(7) -0.0262(4) 0.0169(14) Uani 1 1 d . . . . .
C16 C 1.4211(9) -0.1809(7) -0.5272(4) 0.0162(14) Uani 1 1 d . . . . .
C5 C 1.4617(9) 0.3354(8) -0.0928(4) 0.0182(15) Uani 1 1 d . . . . .
H15 H 1.5164 0.2996 -0.1396 0.022 Uiso 1 1 calc R U . . .
N3 N 1.0494(7) 0.2250(6) -0.5329(3) 0.0193(13) Uani 1 1 d . . . . .
N1 N 1.5082(7) 0.2614(6) -0.0250(3) 0.0183(12) Uani 1 1 d . . . . .
C2 C 1.3077(9) 0.4458(7) 0.0433(4) 0.0177(10) Uani 1 1 d . . . . .
H12 H 1.2595 0.4811 0.0910 0.021 Uiso 1 1 calc R U . . .
C1 C 1.4352(9) 0.3186(8) 0.0405(4) 0.0211(16) Uani 1 1 d . . . . .
H11 H 1.4711 0.2711 0.0872 0.025 Uiso 1 1 calc R U . . .
C13 C 1.2921(9) -0.0415(7) -0.5284(4) 0.0170(14) Uani 1 1 d . . . . .
C10 C 1.0244(9) 0.7040(8) -0.0909(4) 0.0207(16) Uani 1 1 d . . . . .
H20 H 1.0550 0.6572 -0.1364 0.025 Uiso 1 1 calc R U . . .
C22 C 1.2136(9) -0.0412(8) -0.2312(4) 0.0216(16) Uani 1 1 d . . . . .
H22 H 1.2684 -0.1373 -0.2233 0.026 Uiso 1 1 calc R U . . .
C24 C 0.9647(10) 0.1472(8) -0.2593(4) 0.0204(15) Uani 1 1 d . . . . .
H24 H 0.8509 0.1773 -0.2693 0.025 Uiso 1 1 calc R U . . .
C3 C 1.2523(9) 0.5202(7) -0.0256(4) 0.0153(14) Uani 1 1 d . . . . .
C12 C 1.2606(9) 0.0388(7) -0.5974(4) 0.0199(15) Uani 1 1 d . . . . .
H2 H 1.3205 0.0049 -0.6438 0.024 Uiso 1 1 calc R U . . .
C15 C 1.0810(9) 0.1466(8) -0.4648(4) 0.0204(15) Uani 1 1 d . . . . .
H5 H 1.0209 0.1830 -0.4190 0.024 Uiso 1 1 calc R U . . .
C17 C 1.5021(9) -0.2447(8) -0.4630(4) 0.0213(15) Uani 1 1 d . . . . .
H7 H 1.4699 -0.2017 -0.4164 0.026 Uiso 1 1 calc R U . . .
C8 C 0.9291(9) 0.8545(8) 0.0375(4) 0.0198(15) Uani 1 1 d . . . . .
H18 H 0.8966 0.9045 0.0818 0.024 Uiso 1 1 calc R U . . .
C25 C 1.0523(9) 0.2451(7) -0.2533(4) 0.0166(14) Uani 1 1 d . . . . .
C23 C 1.0474(10) 0.0033(8) -0.2502(4) 0.0235(16) Uani 1 1 d . . . . .
H23 H 0.9908 -0.0632 -0.2569 0.028 Uiso 1 1 calc R U . . .
C9 C 0.8905(9) 0.8260(8) -0.0873(4) 0.0238(16) Uani 1 1 d . . . . .
H19 H 0.8298 0.8565 -0.1304 0.029 Uiso 1 1 calc R U . . .
C14 C 1.1989(9) 0.0142(7) -0.4599(4) 0.0176(15) Uani 1 1 d . . . . .
H4 H 1.2158 -0.0369 -0.4119 0.021 Uiso 1 1 calc R U . . .
C19 C 1.6006(10) -0.3788(8) -0.5933(4) 0.0240(17) Uani 1 1 d . . . . .
H9 H 1.6332 -0.4253 -0.6389 0.029 Uiso 1 1 calc R U . . .
C18 C 1.6299(9) -0.3710(7) -0.4655(4) 0.0187(15) Uani 1 1 d . . . . .
H8 H 1.6813 -0.4105 -0.4205 0.022 Uiso 1 1 calc R U . . .
C21 C 1.2980(8) 0.0606(7) -0.2240(4) 0.0158(14) Uani 1 1 d . . . . .
C11 C 1.1395(9) 0.1711(7) -0.5989(4) 0.0187(15) Uani 1 1 d . . . . .
H1 H 1.1203 0.2234 -0.6464 0.022 Uiso 1 1 calc R U . . .
C4 C 1.3353(9) 0.4625(7) -0.0946(4) 0.0177(10) Uani 1 1 d . . . . .
H14 H 1.3054 0.5099 -0.1422 0.021 Uiso 1 1 calc R U . . .
C26 C 1.2186(9) 0.2027(7) -0.2359(4) 0.0167(14) Uani 1 1 d . . . . .
H26 H 1.2768 0.2695 -0.2323 0.020 Uiso 1 1 calc R U . . .
O2 O 1.5878(6) -0.1346(5) -0.2206(3) 0.0228(11) Uani 1 1 d . . . . .
OW1 O 0.8047(7) 0.3190(6) -0.6659(3) 0.0280(13) Uani 1 1 d G . . . .
H8A H 0.8598 0.3784 -0.6848 0.042 Uiso 1 1 d G U . . .
H8B H 0.7078 0.3424 -0.6834 0.042 Uiso 1 1 d G U . . .
OW2 O 0.4994(7) 0.6443(6) -0.2726(4) 0.0323(14) Uani 1 1 d D . . . .
H7A H 0.521(11) 0.720(5) -0.253(5) 0.07(3) Uiso 1 1 d D . . . .
H7B H 0.581(9) 0.566(5) -0.254(5) 0.06(3) Uiso 1 1 d 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
Cu2 N4 1.904(6) 1_465 ?
Cu2 N3 1.911(6) . ?
Cu1 N1 1.911(6) . ?
Cu1 N2 1.915(6) 1_645 ?
S1 O2 1.459(5) . ?
S1 O3 1.460(5) . ?
S1 O1 1.465(5) . ?
S1 C21 1.768(7) . ?
S2 O5 1.449(6) . ?
S2 O4 1.454(5) . ?
S2 O6 1.466(5) . ?
S2 C25 1.782(7) . ?
C20 C19 1.377(9) . ?
C20 C16 1.404(9) . ?
C20 H10 0.9300 . ?
N2 C9 1.343(9) . ?
N2 C8 1.347(9) . ?
N2 Cu1 1.915(6) 1_465 ?
C7 C8 1.382(9) . ?
C7 C6 1.407(9) . ?
C7 H17 0.9300 . ?
N4 C19 1.333(9) . ?
N4 C18 1.344(9) . ?
N4 Cu2 1.904(6) 1_645 ?
C6 C10 1.394(9) . ?
C6 C3 1.460(9) . ?
C16 C17 1.372(9) . ?
C16 C13 1.478(9) . ?
C5 N1 1.354(9) . ?
C5 C4 1.382(9) . ?
C5 H15 0.9300 . ?
N3 C15 1.352(9) . ?
N3 C11 1.353(9) . ?
N1 C1 1.320(9) . ?
C2 C1 1.388(9) . ?
C2 C3 1.391(9) . ?
C2 H12 0.9300 . ?
C1 H11 0.9300 . ?
C13 C12 1.372(10) . ?
C13 C14 1.403(9) . ?
C10 C9 1.381(9) . ?
C10 H20 0.9300 . ?
C22 C23 1.382(10) . ?
C22 C21 1.398(9) . ?
C22 H22 0.9300 . ?
C24 C25 1.379(10) . ?
C24 C23 1.390(10) . ?
C24 H24 0.9300 . ?
C3 C4 1.393(9) . ?
C12 C11 1.398(9) . ?
C12 H2 0.9300 . ?
C15 C14 1.388(9) . ?
C15 H5 0.9300 . ?
C17 C18 1.383(9) . ?
C17 H7 0.9300 . ?
C8 H18 0.9300 . ?
C25 C26 1.374(9) . ?
C23 H23 0.9300 . ?
C9 H19 0.9300 . ?
C14 H4 0.9300 . ?
C19 H9 0.9300 . ?
C18 H8 0.9300 . ?
C21 C26 1.372(9) . ?
C11 H1 0.9300 . ?
C4 H14 0.9300 . ?
C26 H26 0.9300 . ?
OW1 H8A 0.8500 . ?
OW1 H8B 0.8499 . ?
OW2 H7A 0.93(2) . ?
OW2 H7B 0.93(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu2 N3 171.1(2) 1_465 . ?
N1 Cu1 N2 169.4(2) . 1_645 ?
O2 S1 O3 113.6(3) . . ?
O2 S1 O1 112.5(3) . . ?
O3 S1 O1 112.1(3) . . ?
O2 S1 C21 107.1(3) . . ?
O3 S1 C21 105.6(3) . . ?
O1 S1 C21 105.0(3) . . ?
O5 S2 O4 113.9(3) . . ?
O5 S2 O6 112.4(3) . . ?
O4 S2 O6 112.5(3) . . ?
O5 S2 C25 104.0(3) . . ?
O4 S2 C25 107.3(3) . . ?
O6 S2 C25 105.8(3) . . ?
C19 C20 C16 118.9(6) . . ?
C19 C20 H10 120.6 . . ?
C16 C20 H10 120.6 . . ?
C9 N2 C8 116.9(6) . . ?
C9 N2 Cu1 122.0(5) . 1_465 ?
C8 N2 Cu1 121.1(5) . 1_465 ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H17 119.7 . . ?
C6 C7 H17 119.7 . . ?
C19 N4 C18 116.8(6) . . ?
C19 N4 Cu2 119.7(5) . 1_645 ?
C18 N4 Cu2 123.4(5) . 1_645 ?
C10 C6 C7 116.1(6) . . ?
C10 C6 C3 122.2(6) . . ?
C7 C6 C3 121.7(6) . . ?
C17 C16 C20 115.9(6) . . ?
C17 C16 C13 123.8(6) . . ?
C20 C16 C13 120.3(6) . . ?
N1 C5 C4 122.0(6) . . ?
N1 C5 H15 119.0 . . ?
C4 C5 H15 119.0 . . ?
C15 N3 C11 117.6(6) . . ?
C15 N3 Cu2 122.8(5) . . ?
C11 N3 Cu2 119.3(5) . . ?
C1 N1 C5 117.6(6) . . ?
C1 N1 Cu1 121.5(5) . . ?
C5 N1 Cu1 120.7(5) . . ?
C1 C2 C3 119.6(6) . . ?
C1 C2 H12 120.2 . . ?
C3 C2 H12 120.2 . . ?
N1 C1 C2 123.6(7) . . ?
N1 C1 H11 118.2 . . ?
C2 C1 H11 118.2 . . ?
C12 C13 C14 117.6(6) . . ?
C12 C13 C16 120.5(6) . . ?
C14 C13 C16 121.9(6) . . ?
C9 C10 C6 119.7(6) . . ?
C9 C10 H20 120.1 . . ?
C6 C10 H20 120.1 . . ?
C23 C22 C21 118.9(7) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C2 C3 C4 116.5(6) . . ?
C2 C3 C6 122.1(6) . . ?
C4 C3 C6 121.4(6) . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H2 119.6 . . ?
C11 C12 H2 119.6 . . ?
N3 C15 C14 123.1(6) . . ?
N3 C15 H5 118.4 . . ?
C14 C15 H5 118.4 . . ?
C16 C17 C18 122.1(7) . . ?
C16 C17 H7 118.9 . . ?
C18 C17 H7 118.9 . . ?
N2 C8 C7 122.5(6) . . ?
N2 C8 H18 118.7 . . ?
C7 C8 H18 118.7 . . ?
C26 C25 C24 121.0(7) . . ?
C26 C25 S2 120.7(5) . . ?
C24 C25 S2 118.3(5) . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
N2 C9 C10 124.0(7) . . ?
N2 C9 H19 118.0 . . ?
C10 C9 H19 118.0 . . ?
C15 C14 C13 119.2(6) . . ?
C15 C14 H4 120.4 . . ?
C13 C14 H4 120.4 . . ?
N4 C19 C20 124.7(7) . . ?
N4 C19 H9 117.7 . . ?
C20 C19 H9 117.7 . . ?
N4 C18 C17 121.6(6) . . ?
N4 C18 H8 119.2 . . ?
C17 C18 H8 119.2 . . ?
C26 C21 C22 121.0(6) . . ?
C26 C21 S1 119.5(5) . . ?
C22 C21 S1 119.4(5) . . ?
N3 C11 C12 121.8(6) . . ?
N3 C11 H1 119.1 . . ?
C12 C11 H1 119.1 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H14 119.7 . . ?
C3 C4 H14 119.7 . . ?
C21 C26 C25 119.3(6) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
H8A OW1 H8B 109.5 . . ?
H7A OW2 H7B 104(3) . . ?

_refine_diff_density_max         1.937
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.183

_shelxl_version_number           2014-3

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401643'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 Ag2 N4 O8 S2'
_exptl_crystal_recrystallization_method 'Water and Methanol'
_chemical_melting_point          ?

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         800.35

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2505(8)
_cell_length_b                   10.2487(11)
_cell_length_c                   16.795(2)
_cell_angle_alpha                86.545(6)
_cell_angle_beta                 86.590(6)
_cell_angle_gamma                75.057(5)
_cell_volume                     1368.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.643
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26353
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.216
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6232
_reflns_number_gt                5107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+1.3795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6232
_refine_ls_number_parameters     415
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.9485(2) 0.39040(19) 0.23631(12) 0.0178(4) Uani 1 1 d . . . . .
O1 O 1.0083(3) 0.5295(2) 0.12272(13) 0.0262(5) Uani 1 1 d . . . . .
OW1 O 1.6608(4) 0.1636(3) 0.67753(16) 0.0325(6) Uani 1 1 d . . . . .
O7 O 1.4854(3) 0.0213(2) 0.23031(14) 0.0303(5) Uani 1 1 d . . . . .
OW2 O 2.0401(3) -0.1327(3) 0.24463(16) 0.0310(6) Uani 1 1 d . . . . .
O3 O 0.9511(3) 0.6230(2) 0.25275(15) 0.0293(5) Uani 1 1 d . . . . .
O4 O 1.5638(3) 0.0770(3) 0.35716(14) 0.0371(6) Uani 1 1 d . . . . .
O5 O 1.7505(3) 0.0778(3) 0.23997(17) 0.0444(7) Uani 1 1 d . . . . .
C3 C 1.4817(3) 0.2701(3) 0.24959(18) 0.0198(6) Uani 1 1 d . . . . .
C9 C 0.3801(3) 0.8642(3) 0.02003(17) 0.0135(6) Uani 1 1 d . . . . .
C24 C 2.0675(4) -0.3068(3) 0.51384(18) 0.0180(6) Uani 1 1 d . . . . .
C1 C 1.2353(3) 0.4483(3) 0.22611(17) 0.0158(6) Uani 1 1 d . . . . .
C10 C 0.4893(3) 0.8253(3) 0.08221(18) 0.0177(6) Uani 1 1 d . . . . .
H10 H 0.4776 0.8794 0.1258 0.021 Uiso 1 1 calc R U . . .
C2 C 1.3101(3) 0.3119(3) 0.23928(17) 0.0160(6) Uani 1 1 d . . . . .
H2 H 1.2462 0.2490 0.2412 0.019 Uiso 1 1 calc R U . . .
C6 C 1.3299(4) 0.5436(3) 0.22417(18) 0.0226(7) Uani 1 1 d . . . . .
H6 H 1.2791 0.6352 0.2158 0.027 Uiso 1 1 calc R U . . .
C4 C 1.5773(4) 0.3642(4) 0.24680(18) 0.0250(7) Uani 1 1 d . . . . .
H4 H 1.6926 0.3356 0.2529 0.030 Uiso 1 1 calc R U . . .
C5 C 1.5012(4) 0.4990(3) 0.23504(19) 0.0262(8) Uani 1 1 d . . . . .
H5 H 1.5653 0.5616 0.2343 0.031 Uiso 1 1 calc R U . . .
H001 H 2.006(5) -0.205(4) 0.247(2) 0.050(13) Uiso 1 1 d . . . . .
H002 H 1.962(6) -0.074(5) 0.249(3) 0.055(16) Uiso 1 1 d . . . . .
H003 H 1.614(6) 0.112(5) 0.699(3) 0.054(15) Uiso 1 1 d . . . . .
H004 H 1.752(5) 0.152(4) 0.698(3) 0.046(13) Uiso 1 1 d . . . . .
Ag1 Ag 0.83478(3) 0.43889(2) 0.01887(2) 0.01951(7) Uani 1 1 d . . . . .
Ag2 Ag 1.61250(3) 0.11637(2) 0.52046(2) 0.02697(8) Uani 1 1 d . . . . .
S1 S 1.01758(9) 0.50227(7) 0.20835(5) 0.01606(16) Uani 1 1 d . . . . .
S2 S 1.57890(9) 0.09644(9) 0.27142(5) 0.02451(18) Uani 1 1 d . . . . .
N3 N 1.4251(3) 0.3066(3) 0.51682(16) 0.0200(6) Uani 1 1 d . . . . .
C19 C 1.1929(4) 0.5610(3) 0.51475(18) 0.0168(6) Uani 1 1 d . . . . .
N2 N 1.0003(3) 0.2381(2) 0.02055(15) 0.0166(5) Uani 1 1 d . . . . .
C14 C 1.2468(3) -0.0086(3) 0.02027(18) 0.0139(6) Uani 1 1 d . . . . .
N1 N 0.6378(3) 0.6230(2) 0.01916(15) 0.0165(5) Uani 1 1 d . . . . .
C15 C 1.1707(3) 0.0518(3) -0.04982(18) 0.0151(6) Uani 1 1 d . . . . .
H15 H 1.2016 0.0104 -0.0981 0.018 Uiso 1 1 calc R U . . .
C20 C 1.2465(5) 0.4925(4) 0.5836(2) 0.0506(13) Uani 1 1 d . . . . .
H20 H 1.2049 0.5295 0.6322 0.061 Uiso 1 1 calc R U . . .
C13 C 1.1908(4) 0.0588(3) 0.09027(18) 0.0184(6) Uani 1 1 d . . . . .
H13 H 1.2359 0.0221 0.1386 0.022 Uiso 1 1 calc R U . . .
C16 C 1.0504(4) 0.1723(3) -0.04690(18) 0.0170(6) Uani 1 1 d . . . . .
H16 H 1.0010 0.2104 -0.0941 0.020 Uiso 1 1 calc R U . . .
C21 C 1.3622(6) 0.3684(5) 0.5828(2) 0.0654(17) Uani 1 1 d . . . . .
H21 H 1.3980 0.3257 0.6315 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6146(4) 0.7070(3) 0.07958(18) 0.0176(6) Uani 1 1 d . . . . .
H11 H 0.6867 0.6842 0.1216 0.021 Uiso 1 1 calc R U . . .
C12 C 1.0694(4) 0.1793(3) 0.08845(19) 0.0191(6) Uani 1 1 d . . . . .
H12 H 1.0337 0.2218 0.1361 0.023 Uiso 1 1 calc R U . . .
N4 N 1.8155(3) -0.0637(2) 0.51517(16) 0.0209(6) Uani 1 1 d . . . . .
C8 C 0.4058(3) 0.7771(3) -0.04353(18) 0.0174(6) Uani 1 1 d . . . . .
H8 H 0.3375 0.7988 -0.0870 0.021 Uiso 1 1 calc R U . . .
C7 C 0.5323(3) 0.6596(3) -0.04127(18) 0.0171(6) Uani 1 1 d . . . . .
H7 H 0.5457 0.6026 -0.0835 0.021 Uiso 1 1 calc R U . . .
C18 C 1.3008(15) 0.5061(8) 0.4494(5) 0.017(2) Uani 0.46(2) 1 d . . P A 1
H18 H 1.3219 0.5618 0.4064 0.020 Uiso 0.46(2) 1 calc R U P A 1
C18A C 1.2241(16) 0.4892(7) 0.4439(4) 0.018(2) Uani 0.54(2) 1 d D . P A 2
H18A H 1.1600 0.5124 0.3990 0.021 Uiso 0.54(2) 1 calc R U P A 2
C25 C 2.0371(16) -0.2350(8) 0.5837(4) 0.019(2) Uani 0.54(2) 1 d D . P A 1
H25 H 2.1069 -0.2546 0.6266 0.023 Uiso 0.54(2) 1 calc R U P A 1
C25A C 1.9657(16) -0.2555(8) 0.5825(5) 0.018(2) Uani 0.46(2) 1 d D . P A 2
H25A H 1.9575 -0.3120 0.6272 0.022 Uiso 0.46(2) 1 calc R U P A 2
C22 C 1.8785(4) -0.1215(4) 0.4478(2) 0.0347(9) Uani 1 1 d . . . . .
H22 H 1.8370 -0.0797 0.3998 0.042 Uiso 1 1 calc R U . . .
C17 C 1.3724(7) 0.3720(4) 0.4506(2) 0.0634(16) Uani 1 1 d D . . . .
H17 H 1.3843 0.3259 0.4037 0.076 Uiso 1 1 calc R U . A 1
C23 C 2.0031(4) -0.2410(4) 0.4454(2) 0.0340(9) Uani 1 1 d . . . . .
H23 H 2.0434 -0.2770 0.3964 0.041 Uiso 1 1 calc R U . . .
C26 C 1.8826(7) -0.1251(4) 0.5815(2) 0.0686(18) Uani 1 1 d D . . . .
H26 H 1.8282 -0.0968 0.6299 0.082 Uiso 1 1 calc R U . A 1


_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
O2 S1 1.4493(19) . ?
O1 S1 1.451(2) . ?
OW1 H003 0.79(5) . ?
OW1 H004 0.83(4) . ?
O7 S2 1.449(2) . ?
OW2 H001 0.86(4) . ?
OW2 H002 0.77(5) . ?
O3 S1 1.449(2) . ?
O4 S2 1.444(2) . ?
O5 S2 1.450(2) . ?
C3 C2 1.388(4) . ?
C3 C4 1.391(4) . ?
C3 S2 1.779(3) . ?
C9 C10 1.392(4) . ?
C9 C8 1.404(4) . ?
C9 C14 1.473(4) 1_465 ?
C24 C23 1.361(5) . ?
C24 C25 1.398(8) . ?
C24 C25A 1.429(9) . ?
C24 C19 1.478(4) 1_645 ?
C1 C2 1.385(4) . ?
C1 C6 1.397(4) . ?
C1 S1 1.776(3) . ?
C10 C11 1.376(4) . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
C6 C5 1.388(4) . ?
C6 H6 0.9300 . ?
C4 C5 1.370(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
Ag1 N1 2.149(2) . ?
Ag1 N2 2.156(2) . ?
Ag1 Ag1 3.2960(5) 2_765 ?
Ag2 N4 2.151(2) . ?
Ag2 N3 2.154(2) . ?
N3 C17 1.300(5) . ?
N3 C21 1.321(4) . ?
C19 C20 1.353(5) . ?
C19 C18A 1.412(8) . ?
C19 C18 1.418(8) . ?
C19 C24 1.478(4) 1_465 ?
N2 C16 1.342(4) . ?
N2 C12 1.344(4) . ?
C14 C13 1.393(4) . ?
C14 C15 1.401(4) . ?
C14 C9 1.473(4) 1_645 ?
N1 C11 1.344(4) . ?
N1 C7 1.349(4) . ?
C15 C16 1.372(4) . ?
C15 H15 0.9300 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9300 . ?
C13 C12 1.375(4) . ?
C13 H13 0.9300 . ?
C16 H16 0.9300 . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
N4 C22 1.324(4) . ?
N4 C26 1.324(5) . ?
C8 C7 1.375(4) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C18 C17 1.348(8) . ?
C18 H18 0.9300 . ?
C18A C17 1.482(8) . ?
C18A H18A 0.9300 . ?
C25 C26 1.468(9) . ?
C25 H25 0.9300 . ?
C25A C26 1.335(8) . ?
C25A H25A 0.9300 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9300 . ?
C17 H17 0.9300 . ?
C23 H23 0.9300 . ?
C26 H26 0.9300 . ?

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
H003 OW1 H004 107(4) . . ?
H001 OW2 H002 107(4) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 S2 119.9(2) . . ?
C4 C3 S2 119.6(2) . . ?
C10 C9 C8 116.5(3) . . ?
C10 C9 C14 121.7(3) . 1_465 ?
C8 C9 C14 121.8(3) . 1_465 ?
C23 C24 C25 117.8(4) . . ?
C23 C24 C25A 111.5(4) . . ?
C23 C24 C19 122.9(3) . 1_645 ?
C25 C24 C19 118.2(4) . 1_645 ?
C25A C24 C19 123.1(4) . 1_645 ?
C2 C1 C6 120.9(3) . . ?
C2 C1 S1 119.6(2) . . ?
C6 C1 S1 119.5(2) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N1 Ag1 N2 170.80(8) . . ?
N1 Ag1 Ag1 100.41(6) . 2_765 ?
N2 Ag1 Ag1 88.74(6) . 2_765 ?
N4 Ag2 N3 173.88(9) . . ?
O3 S1 O2 113.34(13) . . ?
O3 S1 O1 112.37(14) . . ?
O2 S1 O1 112.82(13) . . ?
O3 S1 C1 106.47(14) . . ?
O2 S1 C1 105.68(13) . . ?
O1 S1 C1 105.38(13) . . ?
O4 S2 O7 112.48(16) . . ?
O4 S2 O5 113.94(16) . . ?
O7 S2 O5 113.12(15) . . ?
O4 S2 C3 105.95(14) . . ?
O7 S2 C3 105.79(14) . . ?
O5 S2 C3 104.60(15) . . ?
C17 N3 C21 115.3(3) . . ?
C17 N3 Ag2 123.1(2) . . ?
C21 N3 Ag2 121.4(2) . . ?
C20 C19 C18A 117.8(4) . . ?
C20 C19 C18 110.3(4) . . ?
C20 C19 C24 122.1(3) . 1_465 ?
C18A C19 C24 118.1(4) . 1_465 ?
C18 C19 C24 125.9(4) . 1_465 ?
C16 N2 C12 117.3(3) . . ?
C16 N2 Ag1 121.5(2) . . ?
C12 N2 Ag1 120.9(2) . . ?
C13 C14 C15 116.4(3) . . ?
C13 C14 C9 121.7(3) . 1_645 ?
C15 C14 C9 121.9(3) . 1_645 ?
C11 N1 C7 117.0(2) . . ?
C11 N1 Ag1 121.4(2) . . ?
C7 N1 Ag1 121.6(2) . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
N2 C16 C15 123.4(3) . . ?
N2 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N3 C21 C20 123.7(4) . . ?
N3 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
N1 C11 C10 123.1(3) . . ?
N1 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
N2 C12 C13 122.6(3) . . ?
N2 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C22 N4 C26 116.0(3) . . ?
C22 N4 Ag2 123.5(2) . . ?
C26 N4 Ag2 120.4(2) . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N1 C7 C8 123.3(3) . . ?
N1 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C17 C18 C19 119.1(6) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C19 C18A C17 111.0(7) . . ?
C19 C18A H18A 124.5 . . ?
C17 C18A H18A 124.5 . . ?
C24 C25 C26 112.3(7) . . ?
C24 C25 H25 123.8 . . ?
C26 C25 H25 123.8 . . ?
C26 C25A C24 118.9(6) . . ?
C26 C25A H25A 120.5 . . ?
C24 C25A H25A 120.5 . . ?
N4 C22 C23 123.0(3) . . ?
N4 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
N3 C17 C18 120.5(5) . . ?
N3 C17 C18A 125.3(4) . . ?
N3 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
N4 C26 C25A 120.3(5) . . ?
N4 C26 C25 124.3(4) . . ?
N4 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.108

_shelxl_version_number           2014-3

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401644'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H40 Cu4 N16 O18 S4'
_exptl_crystal_recrystallization_method 'DMF and Water'
_chemical_melting_point          ?

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Red

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1559.40

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.645(2)
_cell_length_b                   15.367(3)
_cell_length_c                   19.590(4)
_cell_angle_alpha                80.844(10)
_cell_angle_beta                 83.690(11)
_cell_angle_gamma                85.182(10)
_cell_volume                     3137.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.553
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53662
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.581
_diffrn_reflns_theta_max         27.734
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14450
_reflns_number_gt                8221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+2.0508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14450
_refine_ls_number_parameters     887
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1691
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.04761(6) 0.39667(4) 0.21165(3) 0.05220(19) Uani 1 1 d . . . . .
Cu1 Cu 0.60045(5) -0.07701(4) 0.70618(3) 0.04562(17) Uani 1 1 d . . . . .
Cu3 Cu 0.10586(5) 0.44463(4) 0.44893(3) 0.04719(17) Uani 1 1 d . . . . .
Cu4 Cu -0.41885(7) 0.93658(4) -0.04631(3) 0.0673(2) Uani 1 1 d . . . . .
S3 S 0.89817(10) 0.04572(7) 0.65463(6) 0.0414(3) Uani 1 1 d . . . . .
S4 S 0.71156(11) 0.37470(7) 0.54200(6) 0.0450(3) Uani 1 1 d . . . . .
S1 S -0.22990(14) 0.25870(9) 0.23254(7) 0.0610(4) Uani 1 1 d . . . . .
S2 S -0.22718(12) 0.13590(9) -0.01465(6) 0.0510(3) Uani 1 1 d . . . . .
C25 C -0.0859(4) 0.6037(3) 0.0271(2) 0.0390(10) Uani 1 1 d . . . . .
O7 O 0.7858(3) 0.0024(2) 0.6780(2) 0.0799(13) Uani 1 1 d . . . . .
C28 C -0.2584(4) 0.7283(3) -0.1046(2) 0.0381(10) Uani 1 1 d . . . . .
C16 C 0.4903(4) 0.1005(3) 0.5380(2) 0.0406(10) Uani 1 1 d . . . . .
H16 H 0.5309 0.1429 0.5058 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2687(4) 0.2358(3) 0.3903(2) 0.0381(10) Uani 1 1 d . . . . .
N10 N 0.4226(3) 0.1851(2) 0.69715(17) 0.0419(9) Uani 1 1 d . . . . .
C19 C 0.1490(4) 0.2151(3) 0.3804(2) 0.0460(11) Uani 1 1 d . . . . .
H19 H 0.1109 0.1685 0.4091 0.055 Uiso 1 1 calc R U . . .
O11 O 0.8240(3) 0.42400(19) 0.52759(17) 0.0553(8) Uani 1 1 d . . . . .
O1 O -0.1239(4) 0.3098(2) 0.2292(2) 0.0862(13) Uani 1 1 d . . . . .
N1 N 0.5022(3) -0.0129(2) 0.63636(16) 0.0365(8) Uani 1 1 d . . . . .
O4 O -0.3451(3) 0.0967(3) -0.00172(17) 0.0753(11) Uani 1 1 d . . . . .
C30 C -0.2261(4) 0.8484(3) -0.1949(2) 0.0415(10) Uani 1 1 d . . . . .
H30 H -0.1741 0.8913 -0.2186 0.050 Uiso 1 1 calc R U . . .
N4 N 0.1373(4) 0.3314(2) 0.28499(17) 0.0437(9) Uani 1 1 d . . . . .
C17 C 0.5548(4) 0.0490(3) 0.5880(2) 0.0413(10) Uani 1 1 d . . . . .
H17 H 0.6402 0.0574 0.5886 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7682(3) 0.2649(3) 0.5327(2) 0.0344(9) Uani 1 1 d . . . . .
O10 O 0.6563(3) 0.3724(2) 0.61293(18) 0.0641(10) Uani 1 1 d . . . . .
N16 N -0.3407(4) 0.8580(2) 0.02370(17) 0.0440(9) Uani 1 1 d . . . . .
C7 C 0.8584(4) 0.1240(3) 0.5809(2) 0.0335(9) Uani 1 1 d . . . . .
C12 C 0.8735(4) 0.0991(3) 0.5162(2) 0.0424(10) Uani 1 1 d . . . . .
H12 H 0.9092 0.0432 0.5102 0.051 Uiso 1 1 calc R U . . .
N3 N 0.3445(3) 0.1897(2) 0.44250(17) 0.0404(9) Uani 1 1 d . . . . .
O8 O 0.9329(5) 0.0962(2) 0.7048(2) 0.0939(14) Uani 1 1 d . . . . .
C27 C -0.1213(4) 0.4815(3) 0.1155(2) 0.0479(11) Uani 1 1 d . . . . .
H27 H -0.1757 0.4400 0.1391 0.058 Uiso 1 1 calc R U . . .
N7 N -0.2252(4) 0.6642(2) -0.04643(19) 0.0505(10) Uani 1 1 d . . . . .
N8 N -0.3424(3) 0.8445(2) -0.21631(16) 0.0364(8) Uani 1 1 d . . . . .
C8 C 0.8064(3) 0.2071(3) 0.5904(2) 0.0333(9) Uani 1 1 d . . . . .
H8 H 0.7969 0.2242 0.6342 0.040 Uiso 1 1 calc R U . . .
N6 N -0.1171(3) 0.6693(2) -0.03061(17) 0.0439(9) Uani 1 1 d . . . . .
N9 N 0.5334(4) 0.0106(2) 0.87229(17) 0.0437(9) Uani 1 1 d . . . . .
C42 C 0.3482(4) 0.3104(3) 0.5907(2) 0.0407(10) Uani 1 1 d . . . . .
H42 H 0.4314 0.3135 0.5999 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3747(4) 0.0640(3) 0.7949(2) 0.0436(11) Uani 1 1 d . . . . .
H34 H 0.2933 0.0611 0.7827 0.052 Uiso 1 1 calc R U . . .
C26 C -0.1642(4) 0.5411(3) 0.0615(2) 0.0450(11) Uani 1 1 d . . . . .
H26 H -0.2452 0.5389 0.0486 0.054 Uiso 1 1 calc R U . . .
C48 C -0.2191(5) 0.7499(3) 0.1269(2) 0.0517(13) Uani 1 1 d . . . . .
C41 C 0.2980(4) 0.3664(3) 0.5364(2) 0.0399(10) Uani 1 1 d . . . . .
H41 H 0.3493 0.4075 0.5094 0.048 Uiso 1 1 calc R U . . .
O12 O 0.6215(4) 0.4014(2) 0.4912(2) 0.0821(12) Uani 1 1 d . . . . .
C29 C -0.1819(4) 0.7918(3) -0.1397(2) 0.0434(11) Uani 1 1 d . . . . .
H29 H -0.1018 0.7964 -0.1265 0.052 Uiso 1 1 calc R U . . .
N13 N 0.0221(3) 0.5005(2) 0.37029(16) 0.0418(9) Uani 1 1 d . . . . .
C10 C 0.7827(4) 0.2389(3) 0.4674(2) 0.0412(10) Uani 1 1 d . . . . .
H10 H 0.7564 0.2773 0.4292 0.049 Uiso 1 1 calc R U . . .
C39 C 0.1486(4) 0.2467(3) 0.6156(2) 0.0414(10) Uani 1 1 d . . . . .
H39 H 0.0956 0.2065 0.6424 0.050 Uiso 1 1 calc R U . . .
C46 C 0.0174(6) 0.6112(3) 0.2706(2) 0.0621(14) Uani 1 1 d . . . . .
H46 H 0.0589 0.6539 0.2393 0.075 Uiso 1 1 calc R U . . .
C20 C 0.0870(4) 0.2638(3) 0.3281(2) 0.0486(12) Uani 1 1 d . . . . .
H20 H 0.0062 0.2493 0.3221 0.058 Uiso 1 1 calc R U . . .
C40 C 0.1060(4) 0.3036(3) 0.5606(2) 0.0418(10) Uani 1 1 d . . . . .
H40 H 0.0236 0.3004 0.5501 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4554(4) 0.1231(3) 0.75685(19) 0.0363(10) Uani 1 1 d . . . . .
C51 C -0.2207(5) 0.8658(3) 0.0334(2) 0.0513(12) Uani 1 1 d . . . . .
H51 H -0.1774 0.9095 0.0040 0.062 Uiso 1 1 calc R U . . .
O9 O 1.0008(3) -0.0113(2) 0.63004(19) 0.0744(12) Uani 1 1 d . . . . .
N5 N -0.0049(4) 0.4804(2) 0.13564(17) 0.0441(9) Uani 1 1 d . . . . .
C21 C 0.2526(5) 0.3522(3) 0.2950(2) 0.0540(13) Uani 1 1 d . . . . .
H21 H 0.2879 0.3999 0.2662 0.065 Uiso 1 1 calc R U . . .
C11 C 0.8352(4) 0.1576(3) 0.4597(2) 0.0454(11) Uani 1 1 d . . . . .
H11 H 0.8458 0.1405 0.4159 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4176(5) 0.0092(3) 0.8515(2) 0.0502(12) Uani 1 1 d . . . . .
H33 H 0.3631 -0.0310 0.8769 0.060 Uiso 1 1 calc R U . . .
C38 C 0.2718(4) 0.2501(3) 0.63076(19) 0.0336(9) Uani 1 1 d . . . . .
C22 C 0.3216(5) 0.3056(3) 0.3467(2) 0.0529(12) Uani 1 1 d . . . . .
H22 H 0.4021 0.3212 0.3520 0.064 Uiso 1 1 calc R U . . .
C37 C 0.6106(4) 0.0664(3) 0.8337(2) 0.0538(13) Uani 1 1 d . . . . .
H37 H 0.6922 0.0672 0.8463 0.065 Uiso 1 1 calc R U . . .
C6 C -0.1064(4) 0.1030(3) 0.2043(2) 0.0517(12) Uani 1 1 d . . . . .
H6 H -0.0883 0.0939 0.2503 0.062 Uiso 1 1 calc R U . . .
C52 C -0.1565(5) 0.8138(3) 0.0836(2) 0.0546(13) Uani 1 1 d . . . . .
H52 H -0.0723 0.8220 0.0880 0.065 Uiso 1 1 calc R U . . .
N12 N 0.1782(3) 0.3641(2) 0.52087(16) 0.0352(8) Uani 1 1 d . . . . .
C47 C 0.0795(5) 0.5623(3) 0.3246(2) 0.0527(12) Uani 1 1 d . . . . .
H47 H 0.1628 0.5730 0.3290 0.063 Uiso 1 1 calc R U . . .
C49 C -0.3441(5) 0.7385(3) 0.1177(2) 0.0528(12) Uani 1 1 d . . . . .
H49 H -0.3884 0.6943 0.1458 0.063 Uiso 1 1 calc R U . . .
N2 N 0.2861(3) 0.1359(2) 0.48577(16) 0.0365(8) Uani 1 1 d . . . . .
C24 C 0.0347(4) 0.6049(3) 0.0476(2) 0.0465(11) Uani 1 1 d . . . . .
H24 H 0.0896 0.6469 0.0255 0.056 Uiso 1 1 calc R U . . .
C50 C -0.4004(5) 0.7941(3) 0.0661(2) 0.0539(13) Uani 1 1 d . . . . .
H50 H -0.4843 0.7869 0.0604 0.065 Uiso 1 1 calc R U . . .
C32 C -0.3779(4) 0.7242(3) -0.1254(2) 0.0557(13) Uani 1 1 d . . . . .
H32 H -0.4322 0.6827 -0.1018 0.067 Uiso 1 1 calc R U . . .
C3 C -0.1699(4) 0.1274(3) 0.0685(2) 0.0446(11) Uani 1 1 d . . . . .
C36 C 0.5763(4) 0.1233(3) 0.7759(2) 0.0508(12) Uani 1 1 d . . . . .
H36 H 0.6338 0.1611 0.7502 0.061 Uiso 1 1 calc R U . . .
C1 C -0.1801(4) 0.1773(3) 0.1784(2) 0.0443(11) Uani 1 1 d . . . . .
C2 C -0.2126(4) 0.1888(3) 0.1110(2) 0.0451(11) Uani 1 1 d . . . . .
H2 H -0.2634 0.2382 0.0944 0.054 Uiso 1 1 calc R U . . .
C5 C -0.0607(4) 0.0433(4) 0.1611(3) 0.0582(14) Uani 1 1 d . . . . .
H5 H -0.0083 -0.0054 0.1773 0.070 Uiso 1 1 calc R U . . .
C4 C -0.0926(4) 0.0553(3) 0.0931(2) 0.0526(12) Uani 1 1 d . . . . .
H4 H -0.0614 0.0145 0.0640 0.063 Uiso 1 1 calc R U . . .
N11 N 0.3090(3) 0.1883(2) 0.69002(17) 0.0408(9) Uani 1 1 d . . . . .
C14 C 0.3062(4) 0.0262(3) 0.5868(2) 0.0371(10) Uani 1 1 d . . . . .
H14 H 0.2201 0.0186 0.5882 0.045 Uiso 1 1 calc R U . . .
C31 C -0.4142(4) 0.7822(3) -0.1812(2) 0.0534(13) Uani 1 1 d . . . . .
H31 H -0.4936 0.7780 -0.1956 0.064 Uiso 1 1 calc R U . . .
C44 C -0.1623(5) 0.5312(4) 0.3090(3) 0.0640(15) Uani 1 1 d . . . . .
H44 H -0.2443 0.5181 0.3043 0.077 Uiso 1 1 calc R U . . .
C23 C 0.0709(4) 0.5418(3) 0.1020(2) 0.0489(12) Uani 1 1 d . . . . .
H23 H 0.1518 0.5421 0.1156 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3644(4) 0.0885(3) 0.53620(19) 0.0310(9) Uani 1 1 d . . . . .
C13 C 0.3789(4) -0.0240(3) 0.6349(2) 0.0396(10) Uani 1 1 d . . . . .
H13 H 0.3408 -0.0671 0.6676 0.047 Uiso 1 1 calc R U . . .
C43 C -0.0974(5) 0.4854(3) 0.3616(2) 0.0544(13) Uani 1 1 d . . . . .
H43 H -0.1377 0.4418 0.3926 0.065 Uiso 1 1 calc R U . . .
N15 N -0.1358(5) 0.6988(3) 0.1787(2) 0.0733(13) Uani 1 1 d . . . . .
N14 N -0.1926(5) 0.6455(3) 0.2120(3) 0.0720(13) Uani 1 1 d . . . . .
C45 C -0.1055(6) 0.5959(4) 0.2640(2) 0.0604(15) Uani 1 1 d . . . . .
OW1 O 0.1635(5) 0.7882(4) 0.2035(2) 0.131(2) Uani 1 1 d . . . . .
O2 O -0.335(2) 0.2988(11) 0.2081(9) 0.100(5) Uani 0.616(7) 1 d . . P A 1
O2A O -0.332(3) 0.3259(17) 0.1911(14) 0.064(5) Uani 0.384(7) 1 d D . P A 2
O5 O -0.2153(12) 0.2248(13) -0.0457(10) 0.092(5) Uani 0.616(7) 1 d . . P A 1
O5A O -0.2739(17) 0.2275(19) -0.0362(16) 0.073(6) Uani 0.384(7) 1 d . . P A 2
O6 O -0.1334(18) 0.0993(15) -0.0588(12) 0.092(7) Uani 0.616(7) 1 d . . P A 1
O6A O -0.148(4) 0.068(2) -0.049(2) 0.092(10) Uani 0.384(7) 1 d . . P A 2
O3 O -0.2328(11) 0.2097(7) 0.3018(5) 0.087(3) Uani 0.616(7) 1 d . . P A 1
O3A O -0.3097(13) 0.2159(11) 0.2958(8) 0.071(4) Uani 0.384(7) 1 d D . P A 2
OW2 O 0.3594(11) 0.5248(9) 0.1628(6) 0.190(4) Uani 0.616(7) 1 d . . P A 1
OW2A O 0.5477(18) 0.4660(14) 0.0858(10) 0.190(4) Uani 0.384(7) 1 d . . P A 2
OW4 O 0.5165(5) 0.4758(4) 0.3697(3) 0.132(2) Uani 1 1 d . . . . .
OW3 O 0.5414(10) 0.4596(6) 0.2299(5) 0.263(5) Uani 1 1 d . . . . .
OW5 O 0.6294(13) 0.3375(8) 0.7716(6) 0.346(7) Uani 1 1 d . . . . .
OW6 O -0.3909(10) 0.3848(7) -0.0159(7) 0.309(6) 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
Cu2 N5 1.907(3) . ?
Cu2 N4 1.914(3) . ?
Cu2 O1 2.315(4) . ?
Cu1 N8 1.905(3) 1_646 ?
Cu1 N1 1.910(3) . ?
Cu1 O7 2.375(3) . ?
Cu3 N12 1.906(3) . ?
Cu3 N13 1.913(3) . ?
Cu3 O11 2.338(3) 2_666 ?
Cu4 N16 1.894(3) . ?
Cu4 N9 1.897(3) 1_464 ?
S3 O7 1.414(3) . ?
S3 O9 1.433(3) . ?
S3 O8 1.441(4) . ?
S3 C7 1.791(4) . ?
S4 O10 1.444(3) . ?
S4 O12 1.445(3) . ?
S4 O11 1.448(3) . ?
S4 C9 1.773(4) . ?
S1 O2A 1.63(2) . ?
S1 O1 1.418(4) . ?
S1 O3 1.442(9) . ?
S1 O3A 1.514(13) . ?
S1 O2 1.331(18) . ?
S1 C1 1.776(5) . ?
S2 O6 1.390(19) . ?
S2 O5 1.414(18) . ?
S2 O4 1.418(4) . ?
S2 O5A 1.46(3) . ?
S2 O6A 1.48(4) . ?
S2 C3 1.783(4) . ?
C25 C26 1.371(6) . ?
C25 C24 1.389(6) . ?
C25 N6 1.438(5) . ?
C28 C29 1.373(6) . ?
C28 C32 1.387(6) . ?
C28 N7 1.437(5) . ?
C16 C17 1.367(5) . ?
C16 C15 1.373(5) . ?
C16 H16 0.9300 . ?
C18 C19 1.379(6) . ?
C18 C22 1.379(6) . ?
C18 N3 1.432(4) . ?
N10 N11 1.228(5) . ?
N10 C35 1.441(5) . ?
C19 C20 1.367(5) . ?
C19 H19 0.9300 . ?
O11 Cu3 2.338(3) 2_666 ?
N1 C13 1.342(5) . ?
N1 C17 1.342(5) . ?
C30 N8 1.359(5) . ?
C30 C29 1.374(5) . ?
C30 H30 0.9300 . ?
N4 C21 1.337(6) . ?
N4 C20 1.339(5) . ?
C17 H17 0.9300 . ?
C9 C10 1.389(6) . ?
C9 C8 1.397(5) . ?
N16 C51 1.330(6) . ?
N16 C50 1.337(6) . ?
C7 C12 1.372(6) . ?
C7 C8 1.380(5) . ?
C12 C11 1.384(6) . ?
C12 H12 0.9300 . ?
N3 N2 1.239(5) . ?
C27 N5 1.339(5) . ?
C27 C26 1.376(5) . ?
C27 H27 0.9300 . ?
N7 N6 1.236(5) . ?
N8 C31 1.331(5) . ?
N8 Cu1 1.905(3) 1_464 ?
C8 H8 0.9300 . ?
N9 C37 1.325(6) . ?
N9 C33 1.343(6) . ?
N9 Cu4 1.897(3) 1_646 ?
C42 C38 1.375(6) . ?
C42 C41 1.384(5) . ?
C42 H42 0.9300 . ?
C34 C35 1.375(6) . ?
C34 C33 1.377(5) . ?
C34 H34 0.9300 . ?
C26 H26 0.9300 . ?
C48 C52 1.359(7) . ?
C48 C49 1.391(7) . ?
C48 N15 1.505(6) . ?
C41 N12 1.348(5) . ?
C41 H41 0.9300 . ?
C29 H29 0.9300 . ?
N13 C47 1.335(6) . ?
N13 C43 1.346(6) . ?
C10 C11 1.350(6) . ?
C10 H10 0.9300 . ?
C39 C40 1.369(5) . ?
C39 C38 1.382(5) . ?
C39 H39 0.9300 . ?
C46 C45 1.371(7) . ?
C46 C47 1.392(6) . ?
C46 H46 0.9300 . ?
C20 H20 0.9300 . ?
C40 N12 1.349(5) . ?
C40 H40 0.9300 . ?
C35 C36 1.380(6) . ?
C51 C52 1.372(6) . ?
C51 H51 0.9300 . ?
N5 C23 1.337(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C33 H33 0.9300 . ?
C38 N11 1.447(4) . ?
C22 H22 0.9300 . ?
C37 C36 1.379(6) . ?
C37 H37 0.9300 . ?
C6 C5 1.369(7) . ?
C6 C1 1.389(6) . ?
C6 H6 0.9300 . ?
C52 H52 0.9300 . ?
C47 H47 0.9300 . ?
C49 C50 1.371(6) . ?
C49 H49 0.9300 . ?
N2 C15 1.433(4) . ?
C24 C23 1.386(6) . ?
C24 H24 0.9300 . ?
C50 H50 0.9300 . ?
C32 C31 1.366(6) . ?
C32 H32 0.9300 . ?
C3 C2 1.373(6) . ?
C3 C4 1.378(6) . ?
C36 H36 0.9300 . ?
C1 C2 1.383(6) . ?
C2 H2 0.9300 . ?
C5 C4 1.392(6) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C14 C13 1.383(5) . ?
C14 C15 1.395(5) . ?
C14 H14 0.9300 . ?
C31 H31 0.9300 . ?
C44 C45 1.355(8) . ?
C44 C43 1.370(6) . ?
C44 H44 0.9300 . ?
C23 H23 0.9300 . ?
C13 H13 0.9300 . ?
C43 H43 0.9300 . ?
N15 N14 1.134(6) . ?
N14 C45 1.523(6) . ?
O2A O3A 2.462(16) . ?

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
N5 Cu2 N4 165.00(17) . . ?
N5 Cu2 O1 98.87(15) . . ?
N4 Cu2 O1 96.13(15) . . ?
N8 Cu1 N1 164.83(15) 1_646 . ?
N8 Cu1 O7 97.01(13) 1_646 . ?
N1 Cu1 O7 98.07(13) . . ?
N12 Cu3 N13 166.49(15) . . ?
N12 Cu3 O11 99.10(13) . 2_666 ?
N13 Cu3 O11 94.36(14) . 2_666 ?
N16 Cu4 N9 168.47(16) . 1_464 ?
O7 S3 O9 113.6(2) . . ?
O7 S3 O8 112.0(3) . . ?
O9 S3 O8 112.9(3) . . ?
O7 S3 C7 104.75(18) . . ?
O9 S3 C7 106.4(2) . . ?
O8 S3 C7 106.3(2) . . ?
O10 S4 O12 113.6(2) . . ?
O10 S4 O11 112.3(2) . . ?
O12 S4 O11 112.9(2) . . ?
O10 S4 C9 106.67(19) . . ?
O12 S4 C9 106.4(2) . . ?
O11 S4 C9 104.09(18) . . ?
O2A S1 O1 103.7(11) . . ?
O1 S1 O3 102.5(4) . . ?
O2A S1 O3A 103.0(12) . . ?
O1 S1 O3A 129.1(6) . . ?
O1 S1 O2 117.9(8) . . ?
O3 S1 O2 120.9(9) . . ?
O2A S1 C1 105.6(13) . . ?
O1 S1 C1 105.0(2) . . ?
O3 S1 C1 103.6(5) . . ?
O3A S1 C1 108.3(7) . . ?
O2 S1 C1 105.2(8) . . ?
O6 S2 O5 96.4(13) . . ?
O6 S2 O4 117.8(10) . . ?
O5 S2 O4 122.8(5) . . ?
O4 S2 O5A 98.6(8) . . ?
O4 S2 O6A 101.1(16) . . ?
O5A S2 O6A 135.0(19) . . ?
O6 S2 C3 108.2(10) . . ?
O5 S2 C3 105.5(8) . . ?
O4 S2 C3 105.1(2) . . ?
O5A S2 C3 108.8(12) . . ?
O6A S2 C3 104.4(17) . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 N6 125.2(4) . . ?
C24 C25 N6 115.7(4) . . ?
S3 O7 Cu1 173.9(3) . . ?
C29 C28 C32 118.9(4) . . ?
C29 C28 N7 125.2(4) . . ?
C32 C28 N7 115.9(4) . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C19 C18 C22 118.4(4) . . ?
C19 C18 N3 125.1(4) . . ?
C22 C18 N3 116.5(4) . . ?
N11 N10 C35 112.1(3) . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
S4 O11 Cu3 138.7(2) . 2_666 ?
S1 O1 Cu2 174.1(3) . . ?
C13 N1 C17 117.3(3) . . ?
C13 N1 Cu1 122.6(3) . . ?
C17 N1 Cu1 119.9(3) . . ?
N8 C30 C29 123.0(4) . . ?
N8 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C21 N4 C20 117.7(3) . . ?
C21 N4 Cu2 120.8(3) . . ?
C20 N4 Cu2 121.5(3) . . ?
N1 C17 C16 123.9(4) . . ?
N1 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 S4 119.8(3) . . ?
C8 C9 S4 119.7(3) . . ?
C51 N16 C50 116.5(4) . . ?
C51 N16 Cu4 119.9(3) . . ?
C50 N16 Cu4 123.6(3) . . ?
C12 C7 C8 120.7(4) . . ?
C12 C7 S3 119.6(3) . . ?
C8 C7 S3 119.7(3) . . ?
C7 C12 C11 119.8(4) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N2 N3 C18 113.5(3) . . ?
N5 C27 C26 123.1(4) . . ?
N5 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
N6 N7 C28 113.6(4) . . ?
C31 N8 C30 116.9(3) . . ?
C31 N8 Cu1 121.3(3) . 1_464 ?
C30 N8 Cu1 121.8(3) . 1_464 ?
C7 C8 C9 118.6(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N7 N6 C25 112.4(4) . . ?
C37 N9 C33 116.7(3) . . ?
C37 N9 Cu4 122.4(3) . 1_646 ?
C33 N9 Cu4 120.8(3) . 1_646 ?
C38 C42 C41 118.3(4) . . ?
C38 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C35 C34 C33 118.3(4) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C52 C48 C49 119.1(4) . . ?
C52 C48 N15 111.7(5) . . ?
C49 C48 N15 129.2(5) . . ?
N12 C41 C42 123.0(4) . . ?
N12 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C28 C29 C30 118.7(4) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C47 N13 C43 117.8(4) . . ?
C47 N13 Cu3 119.3(3) . . ?
C43 N13 Cu3 122.7(3) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C40 C39 C38 118.8(4) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C45 C46 C47 119.6(5) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
N4 C20 C19 123.0(4) . . ?
N4 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
N12 C40 C39 123.0(4) . . ?
N12 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C34 C35 C36 118.7(4) . . ?
C34 C35 N10 124.2(4) . . ?
C36 C35 N10 117.1(4) . . ?
N16 C51 C52 124.5(5) . . ?
N16 C51 H51 117.8 . . ?
C52 C51 H51 117.8 . . ?
C23 N5 C27 117.5(4) . . ?
C23 N5 Cu2 121.7(3) . . ?
C27 N5 Cu2 120.8(3) . . ?
N4 C21 C22 122.6(4) . . ?
N4 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N9 C33 C34 123.8(4) . . ?
N9 C33 H33 118.1 . . ?
C34 C33 H33 118.1 . . ?
C42 C38 C39 119.6(3) . . ?
C42 C38 N11 125.1(4) . . ?
C39 C38 N11 115.4(4) . . ?
C18 C22 C21 118.9(4) . . ?
C18 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N9 C37 C36 123.5(4) . . ?
N9 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C48 C52 C51 118.2(5) . . ?
C48 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C41 N12 C40 117.4(3) . . ?
C41 N12 Cu3 123.3(3) . . ?
C40 N12 Cu3 119.3(3) . . ?
N13 C47 C46 121.4(5) . . ?
N13 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C50 C49 C48 118.4(5) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
N3 N2 C15 112.7(3) . . ?
C23 C24 C25 118.2(4) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
N16 C50 C49 123.3(5) . . ?
N16 C50 H50 118.3 . . ?
C49 C50 H50 118.3 . . ?
C31 C32 C28 118.8(4) . . ?
C31 C32 H32 120.6 . . ?
C28 C32 H32 120.6 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 S2 119.6(3) . . ?
C4 C3 S2 120.6(4) . . ?
C37 C36 C35 118.9(4) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C2 C1 C6 120.5(5) . . ?
C2 C1 S1 120.2(4) . . ?
C6 C1 S1 119.3(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N10 N11 C38 113.9(3) . . ?
C13 C14 C15 118.7(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N8 C31 C32 123.7(4) . . ?
N8 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C45 C44 C43 119.1(5) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
N5 C23 C24 123.2(4) . . ?
N5 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 N2 124.7(3) . . ?
C14 C15 N2 116.4(3) . . ?
N1 C13 C14 122.5(4) . . ?
N1 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
N13 C43 C44 123.1(5) . . ?
N13 C43 H43 118.5 . . ?
C44 C43 H43 118.5 . . ?
N14 N15 C48 108.1(5) . . ?
N15 N14 C45 106.4(5) . . ?
C44 C45 C46 119.0(4) . . ?
C44 C45 N14 113.1(5) . . ?
C46 C45 N14 127.9(5) . . ?
S1 O2A O3A 36.8(5) . . ?
S1 O3A O2A 40.2(9) . . ?

_refine_diff_density_max         1.035
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.084

_shelxl_version_number           2014-3

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401645'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 Ag2 N8 O10 S2'
_exptl_crystal_recrystallization_method 'Water and Methanol'
_chemical_melting_point          ?

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Red

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         892.42

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0225(7)
_cell_length_b                   13.2448(14)
_cell_length_c                   19.1007(18)
_cell_angle_alpha                71.555(4)
_cell_angle_beta                 79.412(2)
_cell_angle_gamma                74.632(2)
_cell_volume                     1615.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.409
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51866
_diffrn_reflns_av_unetI/netI     0.2143
_diffrn_reflns_av_R_equivalents  0.2107
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.027
_diffrn_reflns_theta_max         27.688
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7512
_reflns_number_gt                2953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7512
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2282
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.36673(6) 2.10431(3) 0.49567(3) 0.05706(18) Uani 1 1 d . . . . .
Ag2 Ag -0.23338(7) 2.60435(3) -0.00441(3) 0.05667(18) Uani 1 1 d . . . . .
S1 S -0.4618(2) 2.04959(12) 0.72153(9) 0.0501(4) Uani 1 1 d . . . . .
S2 S -0.6909(3) 2.45011(12) 0.77858(9) 0.0501(4) Uani 1 1 d . . . . .
O1 O -0.4875(6) 2.0500(3) 0.6481(2) 0.0723(13) Uani 1 1 d . . . . .
N2 N -0.8081(6) 2.5978(3) 0.4657(3) 0.0431(12) Uani 1 1 d . . . . .
O3 O -0.5044(6) 1.9523(3) 0.7764(2) 0.0824(14) Uani 1 1 d . . . . .
C6 C 0.0287(7) 1.7336(4) 0.5134(3) 0.0330(14) Uani 1 1 d . . . . .
O2 O -0.2739(5) 2.0711(3) 0.7263(2) 0.0651(12) Uani 1 1 d . . . . .
N3 N -0.8719(6) 2.6218(3) 0.5238(3) 0.0406(12) Uani 1 1 d . . . . .
O4 O -0.4778(6) 2.4294(3) 0.7739(2) 0.0655(12) Uani 1 1 d . . . . .
N1 N -0.5193(6) 2.2711(3) 0.4857(3) 0.0386(12) Uani 1 1 d . . . . .
O6 O -0.7888(6) 2.4496(3) 0.8524(2) 0.0725(13) Uani 1 1 d . . . . .
N8 N -0.2370(6) 1.7706(3) -0.0140(3) 0.0365(11) Uani 1 1 d . . . . .
N4 N -0.1891(6) 1.9425(3) 0.5031(3) 0.0397(12) Uani 1 1 d . . . . .
C3 C -0.7108(7) 2.4841(4) 0.4765(3) 0.0313(13) Uani 1 1 d . . . . .
N6 N -0.2746(6) 2.1210(3) 0.0237(3) 0.0436(13) Uani 1 1 d . . . . .
N7 N -0.2551(6) 2.0978(3) -0.0348(3) 0.0415(12) Uani 1 1 d . . . . .
C18 C -0.2360(7) 1.8015(4) 0.0453(3) 0.0429(15) Uani 1 1 d . . . . .
H18 H -0.2301 1.7483 0.0909 0.051 Uiso 1 1 calc R U . . .
C14 C -0.2673(8) 2.3109(4) -0.0546(3) 0.0456(15) Uani 1 1 d . . . . .
H14 H -0.2683 2.2938 -0.0981 0.055 Uiso 1 1 calc R U . . .
O5 O -0.7726(6) 2.5467(3) 0.7231(2) 0.0834(14) Uani 1 1 d . . . . .
C4 C -0.6201(7) 2.4540(4) 0.4139(3) 0.0419(15) Uani 1 1 d . . . . .
H4 H -0.6232 2.5051 0.3674 0.050 Uiso 1 1 calc R U . . .
OW4 O -1.1135(7) 2.6617(4) 0.8278(3) 0.0879(15) Uani 1 1 d G . . . .
H8A H -1.0317 2.6004 0.8386 0.132 Uiso 1 1 d G U . . .
H8B H -1.0956 2.6925 0.7815 0.132 Uiso 1 1 d G U . . .
C2 C -0.7071(7) 2.4064(4) 0.5437(3) 0.0402(15) Uani 1 1 d . . . . .
H2 H -0.7685 2.4248 0.5868 0.048 Uiso 1 1 calc R U . . .
C13 C -0.2749(7) 2.2339(4) 0.0128(3) 0.0327(14) Uani 1 1 d . . . . .
C22 C -0.6003(7) 2.2498(4) 0.7498(3) 0.0358(13) Uani 1 1 d . . . . .
H22 H -0.4678 2.2498 0.7498 0.043 Uiso 1 1 calc R U . . .
C5 C -0.5242(7) 2.3464(4) 0.4212(3) 0.0443(15) Uani 1 1 d . . . . .
H5 H -0.4604 2.3263 0.3789 0.053 Uiso 1 1 calc R U . . .
C16 C -0.2465(7) 1.9835(4) -0.0238(3) 0.0314(13) Uani 1 1 d . . . . .
OW2 O -0.6200(7) 1.8380(4) 0.6730(3) 0.0874(15) Uani 1 1 d G . . . .
H9A H -0.7398 1.8348 0.6896 0.131 Uiso 1 1 d G U . . .
H9B H -0.5812 1.8761 0.6937 0.131 Uiso 1 1 d G U . . .
C20 C -0.2472(7) 1.9544(4) -0.0865(3) 0.0407(14) Uani 1 1 d . . . . .
H20 H -0.2513 2.0058 -0.1328 0.049 Uiso 1 1 calc R U . . .
C19 C -0.2416(7) 1.8463(4) -0.0788(3) 0.0459(15) Uani 1 1 d . . . . .
H19 H -0.2411 1.8258 -0.1212 0.055 Uiso 1 1 calc R U . . .
C21 C -0.6497(7) 2.1618(4) 0.7395(3) 0.0350(14) Uani 1 1 d . . . . .
C23 C -0.7483(8) 2.3382(4) 0.7603(3) 0.0369(14) Uani 1 1 d . . . . .
C17 C -0.2432(7) 1.9065(4) 0.0444(3) 0.0419(15) Uani 1 1 d . . . . .
H17 H -0.2457 1.9248 0.0878 0.050 Uiso 1 1 calc R U . . .
C12 C -0.2812(7) 2.2632(4) 0.0764(3) 0.0465(16) Uani 1 1 d . . . . .
H12 H -0.2923 2.2135 0.1231 0.056 Uiso 1 1 calc R U . . .
OW1 O -0.0034(8) 2.1415(5) 0.2639(3) 0.1142(19) Uani 1 1 d G . . . .
H10A H 0.0329 2.1963 0.2321 0.171 Uiso 1 1 d G U . . .
H10B H 0.0674 2.0832 0.2549 0.171 Uiso 1 1 d G U . . .
N5 N -0.2572(6) 2.4432(3) 0.0039(3) 0.0395(12) Uani 1 1 d . . . . .
C1 C -0.6107(8) 2.3004(4) 0.5461(3) 0.0442(15) Uani 1 1 d . . . . .
H1 H -0.6093 2.2474 0.5917 0.053 Uiso 1 1 calc R U . . .
C10 C 0.0134(7) 1.8100(4) 0.4454(3) 0.0456(16) Uani 1 1 d . . . . .
H10 H 0.0769 1.7924 0.4022 0.055 Uiso 1 1 calc R U . . .
C26 C -0.8449(9) 2.1608(5) 0.7406(3) 0.0584(18) Uani 1 1 d . . . . .
H26 H -0.8786 2.1005 0.7353 0.070 Uiso 1 1 calc R U . . .
C7 C -0.0560(8) 1.7629(4) 0.5760(3) 0.0470(16) Uani 1 1 d . . . . .
H7 H -0.0409 1.7132 0.6226 0.056 Uiso 1 1 calc R U . . .
C24 C -0.9436(8) 2.3381(5) 0.7592(3) 0.0582(18) Uani 1 1 d . . . . .
H24 H -1.0432 2.3981 0.7650 0.070 Uiso 1 1 calc R U . . .
C25 C -0.9913(9) 2.2503(7) 0.7499(4) 0.074(2) Uani 1 1 d . . . . .
H25 H -1.1237 2.2506 0.7497 0.089 Uiso 1 1 calc R U . . .
OW3 O -0.4044(9) 2.6407(4) 0.7623(4) 0.1153(19) Uani 1 1 d G . . . .
H7A H -0.3208 2.6538 0.7834 0.173 Uiso 1 1 d G U . . .
H7B H -0.4901 2.6991 0.7466 0.173 Uiso 1 1 d G U . . .
C11 C -0.2704(8) 2.3688(5) 0.0683(3) 0.0467(16) Uani 1 1 d . . . . .
H11 H -0.2725 2.3887 0.1110 0.056 Uiso 1 1 calc R U . . .
C9 C -0.0992(8) 1.9138(4) 0.4428(3) 0.0463(16) Uani 1 1 d . . . . .
H9 H -0.1122 1.9656 0.3968 0.056 Uiso 1 1 calc R U . . .
C8 C -0.1657(7) 1.8690(5) 0.5686(3) 0.0422(15) Uani 1 1 d . . . . .
H8 H -0.2252 1.8893 0.6112 0.051 Uiso 1 1 calc R U . . .
C15 C -0.2583(8) 2.4146(4) -0.0565(3) 0.0480(16) Uani 1 1 d . . . . .
H15 H -0.2527 2.4669 -0.1023 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.149(4) . ?
Ag1 N4 2.150(4) . ?
Ag2 N5 2.139(4) . ?
Ag2 N8 2.145(4) 1_565 ?
S1 O3 1.443(4) . ?
S1 O1 1.444(4) . ?
S1 O2 1.446(4) . ?
S1 C21 1.784(5) . ?
S2 O5 1.437(4) . ?
S2 O4 1.440(4) . ?
S2 O6 1.449(4) . ?
S2 C23 1.783(5) . ?
N2 N3 1.223(5) . ?
N2 C3 1.445(6) . ?
C6 C7 1.358(7) . ?
C6 C10 1.373(7) . ?
C6 N3 1.427(6) 1_645 ?
N3 C6 1.427(6) 1_465 ?
N1 C5 1.317(6) . ?
N1 C1 1.332(6) . ?
N8 C18 1.323(6) . ?
N8 C19 1.323(6) . ?
N8 Ag2 2.144(4) 1_545 ?
N4 C9 1.324(6) . ?
N4 C8 1.326(6) . ?
C3 C2 1.366(6) . ?
C3 C4 1.372(6) . ?
N6 N7 1.224(5) . ?
N6 C13 1.442(6) . ?
N7 C16 1.448(6) . ?
C18 C17 1.374(6) . ?
C18 H18 0.9300 . ?
C14 C13 1.369(6) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9300 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
OW4 H8A 0.8499 . ?
OW4 H8B 0.8499 . ?
C2 C1 1.378(6) . ?
C2 H2 0.9300 . ?
C13 C12 1.377(7) . ?
C22 C21 1.380(7) . ?
C22 C23 1.384(7) . ?
C22 H22 0.9300 . ?
C5 H5 0.9300 . ?
C16 C20 1.370(6) . ?
C16 C17 1.377(7) . ?
OW2 H9A 0.8500 . ?
OW2 H9B 0.8500 . ?
C20 C19 1.384(6) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C21 C26 1.370(7) . ?
C23 C24 1.376(7) . ?
C17 H17 0.9300 . ?
C12 C11 1.379(6) . ?
C12 H12 0.9300 . ?
OW1 H10A 0.8501 . ?
OW1 H10B 0.8500 . ?
N5 C11 1.316(6) . ?
N5 C15 1.324(6) . ?
C1 H1 0.9300 . ?
C10 C9 1.384(6) . ?
C10 H10 0.9300 . ?
C26 C25 1.383(8) . ?
C26 H26 0.9300 . ?
C7 C8 1.389(6) . ?
C7 H7 0.9300 . ?
C24 C25 1.362(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
OW3 H7A 0.8500 . ?
OW3 H7B 0.8500 . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C15 H15 0.9300 . ?

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 Ag1 N4 174.76(16) . . ?
N5 Ag2 N8 174.91(16) . 1_565 ?
O3 S1 O1 111.0(3) . . ?
O3 S1 O2 113.5(2) . . ?
O1 S1 O2 113.9(3) . . ?
O3 S1 C21 106.9(3) . . ?
O1 S1 C21 104.3(2) . . ?
O2 S1 C21 106.4(2) . . ?
O5 S2 O4 112.5(3) . . ?
O5 S2 O6 112.1(3) . . ?
O4 S2 O6 113.4(3) . . ?
O5 S2 C23 106.7(3) . . ?
O4 S2 C23 106.8(2) . . ?
O6 S2 C23 104.7(2) . . ?
N3 N2 C3 113.5(5) . . ?
C7 C6 C10 119.8(5) . . ?
C7 C6 N3 116.1(5) . 1_645 ?
C10 C6 N3 124.2(5) . 1_645 ?
N2 N3 C6 113.7(4) . 1_465 ?
C5 N1 C1 118.4(4) . . ?
C5 N1 Ag1 121.9(4) . . ?
C1 N1 Ag1 119.7(4) . . ?
C18 N8 C19 117.4(4) . . ?
C18 N8 Ag2 120.8(4) . 1_545 ?
C19 N8 Ag2 121.8(4) . 1_545 ?
C9 N4 C8 118.3(4) . . ?
C9 N4 Ag1 121.1(4) . . ?
C8 N4 Ag1 120.6(4) . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 N2 124.5(5) . . ?
C4 C3 N2 116.4(5) . . ?
N7 N6 C13 112.9(5) . . ?
N6 N7 C16 112.8(5) . . ?
N8 C18 C17 124.6(5) . . ?
N8 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
C13 C14 C15 118.4(5) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
H8A OW4 H8B 109.5 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C14 C13 C12 119.2(5) . . ?
C14 C13 N6 125.1(5) . . ?
C12 C13 N6 115.7(5) . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
N1 C5 C4 122.6(5) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C20 C16 C17 120.2(4) . . ?
C20 C16 N7 115.8(5) . . ?
C17 C16 N7 124.0(5) . . ?
H9A OW2 H9B 109.5 . . ?
C16 C20 C19 118.0(5) . . ?
C16 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
N8 C19 C20 123.0(5) . . ?
N8 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C26 C21 C22 120.2(5) . . ?
C26 C21 S1 118.8(4) . . ?
C22 C21 S1 120.9(4) . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 S2 119.3(4) . . ?
C22 C23 S2 121.1(4) . . ?
C18 C17 C16 116.8(5) . . ?
C18 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
C13 C12 C11 117.6(5) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
H10A OW1 H10B 109.5 . . ?
C11 N5 C15 117.5(5) . . ?
C11 N5 Ag2 121.9(4) . . ?
C15 N5 Ag2 120.6(4) . . ?
N1 C1 C2 122.5(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C6 C10 C9 118.2(5) . . ?
C6 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C21 C26 C25 119.4(5) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C6 C7 C8 118.3(5) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
H7A OW3 H7B 109.5 . . ?
N5 C11 C12 124.1(5) . . ?
N5 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
N4 C9 C10 122.7(5) . . ?
N4 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
N4 C8 C7 122.7(5) . . ?
N4 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
N5 C15 C14 123.1(5) . . ?
N5 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.102

_shelxl_version_number           2014-3

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401646'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H12 Ag N2 O5 S'
_exptl_crystal_recrystallization_method 'Water and methanol'
_chemical_melting_point          ?

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            'Light yellow'

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         440.20

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.399(3)
_cell_length_b                   18.503(6)
_cell_length_c                   12.632(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.79(2)
_cell_angle_gamma                90
_cell_volume                     1709.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.328
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13793
_diffrn_reflns_av_unetI/netI     0.2557
_diffrn_reflns_av_R_equivalents  0.1722
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4047
_reflns_number_gt                1298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1248P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4047
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2800
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.2860
_refine_ls_wR_factor_gt          0.2080
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.83045(15) 0.01437(6) -0.57387(8) 0.0733(5) Uani 1 1 d . . . . .
S2 S -0.7233(7) 0.2500 -0.5594(4) 0.0587(14) Uani 1 2 d S T P . .
S1 S -0.6600(12) 0.2500 -0.9843(5) 0.105(2) Uani 1 2 d S T P . .
O2 O -0.6014(19) 0.2500 -0.4576(10) 0.083(4) Uani 1 2 d S T P . .
N1 N -0.9804(14) 0.0217(6) -0.7317(8) 0.058(3) Uani 1 1 d . . . . .
OW1 O -0.9142(15) -0.1345(5) -0.5577(8) 0.091(3) Uani 1 1 d G . . . .
O1 O -0.8330(14) 0.1851(5) -0.5765(8) 0.092(3) Uani 1 1 d . . . . .
C1 C -0.583(3) 0.2500 -0.6580(15) 0.055(5) Uani 1 2 d S T P . .
C3 C -0.555(4) 0.2500 -0.8465(17) 0.076(7) Uani 1 2 d S T P . .
C9 C -1.1772(18) 0.0324(7) -0.9347(11) 0.066(4) Uani 1 1 d . . . . .
C10 C -1.1598(15) -0.0320(7) -0.8853(9) 0.060(4) Uani 1 1 d . . . . .
H10 H -1.2150 -0.0729 -0.9187 0.072 Uiso 1 1 calc R U . . .
C6 C -0.400(3) 0.2500 -0.6346(15) 0.052(5) Uani 1 2 d S T P . .
H6 H -0.3469 0.2500 -0.5629 0.063 Uiso 1 2 calc R U P . .
OW3 O -0.239(3) 0.2500 -0.3356(13) 0.124(6) Uani 1 2 d GS T P . .
C4 C -0.365(4) 0.2500 -0.819(2) 0.085(7) Uani 1 2 d S T P . .
H4 H -0.2907 0.2500 -0.8717 0.103 Uiso 1 2 calc R U P . .
C11 C -1.0571(17) -0.0366(7) -0.7827(11) 0.062(4) Uani 1 1 d . . . . .
H11 H -1.0419 -0.0814 -0.7491 0.074 Uiso 1 1 calc R U . . .
C2 C -0.671(3) 0.2500 -0.7648(15) 0.051(5) Uani 1 2 d S T P . .
H2 H -0.7975 0.2500 -0.7818 0.061 Uiso 1 2 calc R U P . .
C5 C -0.288(3) 0.2500 -0.711(2) 0.086(7) Uani 1 2 d S T P . .
H5 H -0.1614 0.2500 -0.6911 0.103 Uiso 1 2 calc R U P . .
C13 C -1.359(2) -0.0070(9) -1.1073(13) 0.100(6) Uani 1 1 d . . . . .
H13 H -1.3548 -0.0534 -1.0789 0.120 Uiso 1 1 calc R U . . .
C12 C -1.280(2) 0.0451(9) -1.0471(14) 0.100(6) Uani 1 1 d . . . . .
H12 H -1.2861 0.0919 -1.0742 0.120 Uiso 1 1 calc R U . . .
C7 C -0.9954(18) 0.0843(7) -0.7869(10) 0.065(4) Uani 1 1 d . . . . .
H7 H -0.9370 0.1251 -0.7552 0.079 Uiso 1 1 calc R U . . .
C8 C -1.0921(19) 0.0903(7) -0.8866(11) 0.072(4) Uani 1 1 d . . . . .
H8 H -1.0994 0.1346 -0.9217 0.087 Uiso 1 1 calc R U . . .
OW2 O -0.793(4) -0.2500 -0.883(2) 0.224(12) Uani 1 2 d GS T P . .
C14 C -1.4545(16) 0.0037(7) -1.2175(10) 0.061(4) Uani 1 1 d . . . . .
C18 C -1.5299(18) -0.0575(7) -1.2728(11) 0.070(4) Uani 1 1 d . . . . .
H18 H -1.5116 -0.1029 -1.2411 0.084 Uiso 1 1 calc R U . . .
C15 C -1.485(2) 0.0705(8) -1.2697(12) 0.081(5) Uani 1 1 d . . . . .
H15 H -1.4386 0.1130 -1.2369 0.097 Uiso 1 1 calc R U . . .
C17 C -1.6301(17) -0.0514(7) -1.3727(9) 0.059(3) Uani 1 1 d . . . . .
H17 H -1.6774 -0.0929 -1.4081 0.070 Uiso 1 1 calc R U . . .
C16 C -1.5866(18) 0.0715(7) -1.3709(11) 0.068(4) Uani 1 1 d . . . . .
H16 H -1.6030 0.1157 -1.4061 0.082 Uiso 1 1 calc R U . . .
N2 N -1.6624(14) 0.0134(6) -1.4214(8) 0.057(3) Uani 1 1 d . . . . .
O3 O -0.606(3) 0.3128(7) -1.0280(11) 0.228(11) Uani 1 1 d . . . . .
O4 O -0.871(4) 0.2500 -0.9836(17) 0.251(17) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.133(10) . ?
Ag1 N2 2.127(10) 1_656 ?
S2 O1 1.447(9) . ?
S2 O1 1.447(9) 4_565 ?
S2 O2 1.454(12) . ?
S2 C1 1.74(2) . ?
S1 O3 1.373(13) . ?
S1 O3 1.373(13) 4_565 ?
S1 O4 1.56(3) . ?
S1 C3 1.79(2) . ?
N1 C11 1.338(15) . ?
N1 C7 1.347(15) . ?
C1 C6 1.34(2) . ?
C1 C2 1.41(2) . ?
C3 C4 1.40(3) . ?
C3 C2 1.44(3) . ?
C9 C8 1.340(17) . ?
C9 C10 1.342(18) . ?
C9 C12 1.52(2) . ?
C10 C11 1.402(16) . ?
C10 H10 0.9300 . ?
C6 C5 1.36(3) . ?
C6 H6 0.9300 . ?
C4 C5 1.40(3) . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C13 C12 1.31(2) . ?
C13 C14 1.48(2) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C7 C8 1.355(17) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C14 C18 1.402(17) . ?
C14 C15 1.403(18) . ?
C18 C17 1.367(16) . ?
C18 H18 0.9300 . ?
C15 C16 1.380(18) . ?
C15 H15 0.9300 . ?
C17 N2 1.352(15) . ?
C17 H17 0.9300 . ?
C16 N2 1.330(15) . ?
C16 H16 0.9300 . ?
N2 Ag1 2.127(10) 1_454 ?

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 Ag1 N2 174.7(4) . 1_656 ?
O1 S2 O1 112.1(9) . 4_565 ?
O1 S2 O2 113.0(5) . . ?
O1 S2 O2 113.0(5) 4_565 . ?
O1 S2 C1 106.1(6) . . ?
O1 S2 C1 106.1(6) 4_565 . ?
O2 S2 C1 106.0(9) . . ?
O3 S1 O3 115.7(19) . 4_565 ?
O3 S1 O4 110.9(11) . . ?
O3 S1 O4 110.9(11) 4_565 . ?
O3 S1 C3 106.3(8) . . ?
O3 S1 C3 106.3(8) 4_565 . ?
O4 S1 C3 106.2(14) . . ?
C11 N1 C7 116.7(11) . . ?
C11 N1 Ag1 121.3(9) . . ?
C7 N1 Ag1 121.9(8) . . ?
C6 C1 C2 121.1(19) . . ?
C6 C1 S2 122.4(15) . . ?
C2 C1 S2 116.5(15) . . ?
C4 C3 C2 120.4(19) . . ?
C4 C3 S1 121(2) . . ?
C2 C3 S1 118.7(19) . . ?
C8 C9 C10 119.6(12) . . ?
C8 C9 C12 115.6(12) . . ?
C10 C9 C12 124.7(12) . . ?
C9 C10 C11 119.0(12) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C1 C6 C5 123.2(19) . . ?
C1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C5 C4 C3 120(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C11 C10 121.7(12) . . ?
N1 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C1 C2 C3 116.7(17) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C6 C5 C4 119(2) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C12 C13 C14 123.8(17) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C13 C12 C9 122.9(15) . . ?
C13 C12 H12 118.5 . . ?
C9 C12 H12 118.5 . . ?
C8 C7 N1 122.8(12) . . ?
C8 C7 H7 118.6 . . ?
N1 C7 H7 118.6 . . ?
C9 C8 C7 120.0(13) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C18 C14 C15 117.1(11) . . ?
C18 C14 C13 117.3(13) . . ?
C15 C14 C13 125.6(12) . . ?
C17 C18 C14 120.7(13) . . ?
C17 C18 H18 119.6 . . ?
C14 C18 H18 119.6 . . ?
C16 C15 C14 118.3(11) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
N2 C17 C18 121.8(12) . . ?
N2 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
N2 C16 C15 124.3(12) . . ?
N2 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
C16 N2 C17 117.8(11) . . ?
C16 N2 Ag1 124.9(8) . 1_454 ?
C17 N2 Ag1 117.3(8) . 1_454 ?

_refine_diff_density_max         1.237
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.155

_shelxl_version_number           2014-3

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1401647'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H82 Ag4 N8 O21 S4'
_exptl_crystal_recrystallization_method 'Water and methanol'
_chemical_melting_point          ?

_exptl_crystal_description       'Rectangular '
_exptl_crystal_colour            Colorless

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1859.09

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5639(6)
_cell_length_b                   14.7235(6)
_cell_length_c                   19.5511(8)
_cell_angle_alpha                72.143(2)
_cell_angle_beta                 70.919(2)
_cell_angle_gamma                77.780(2)
_cell_volume                     3742.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             1884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.218
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77533
_diffrn_reflns_av_unetI/netI     0.1411
_diffrn_reflns_av_R_equivalents  0.1687
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.889
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17167
_reflns_number_gt                7179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17167
_refine_ls_number_parameters     889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.01530(4) 0.41510(4) 0.07146(3) 0.06453(18) Uani 1 1 d . . . . .
Ag3 Ag 0.12947(4) 0.26661(4) 0.51967(3) 0.06516(18) Uani 1 1 d . . . . .
Ag2 Ag 0.63599(4) 0.73846(4) -0.48044(3) 0.05877(17) Uani 1 1 d . . . . .
Ag4 Ag 0.51886(4) 0.88693(4) 0.02931(3) 0.0740(2) Uani 1 1 d . . . . .
S1 S 0.05629(12) 0.64667(13) 0.10693(10) 0.0556(4) Uani 1 1 d . . . . .
S3 S 0.22744(12) 0.19901(12) 0.33236(9) 0.0553(4) Uani 1 1 d . . . . .
S2 S -0.27419(13) 0.66448(13) 0.34129(10) 0.0596(5) Uani 1 1 d . . . . .
S4 S 0.56363(13) 0.05495(15) 0.14735(10) 0.0639(5) Uani 1 1 d . . . . .
N6 N 0.1193(3) 0.4163(4) 0.4645(3) 0.0491(13) Uani 1 1 d . . . . .
C27 C 0.2791(4) 0.3387(4) -0.0951(3) 0.0505(16) Uani 1 1 d . . . . .
H002 H 0.2911 0.3039 -0.1302 0.061 Uiso 1 1 calc R U . . .
O7 O 0.2569(3) 0.2238(3) 0.3869(2) 0.0695(13) Uani 1 1 d . . . . .
C24 C 0.6018(4) 0.9247(5) -0.5995(3) 0.0519(17) Uani 1 1 d . . . . .
H004 H 0.5907 0.8820 -0.6217 0.062 Uiso 1 1 calc R U . . .
N2 N 0.1651(3) 0.3976(4) 0.0052(3) 0.0488(13) Uani 1 1 d . . . . .
O6 O -0.2536(4) 0.5627(4) 0.3495(3) 0.1026(19) Uani 1 1 d . . . . .
N1 N -0.1340(3) 0.3958(3) 0.1332(3) 0.0443(12) Uani 1 1 d . . . . .
C52 C 0.1416(5) 0.4816(5) 0.4887(3) 0.0584(18) Uani 1 1 d . . . . .
H008 H 0.1578 0.4619 0.5337 0.070 Uiso 1 1 calc R U . . .
O3 O 0.1020(4) 0.5920(4) 0.1634(3) 0.0872(16) Uani 1 1 d . . . . .
C26 C 0.1879(5) 0.3484(4) -0.0460(4) 0.0514(17) Uani 1 1 d . . . . .
H010 H 0.1391 0.3189 -0.0487 0.062 Uiso 1 1 calc R U . . .
O5 O -0.3727(4) 0.7027(4) 0.3409(3) 0.0932(17) Uani 1 1 d . . . . .
N8 N 0.6699(4) 0.8697(4) -0.0294(3) 0.0567(15) Uani 1 1 d . . . . .
N4 N 0.6221(3) 0.8908(3) -0.5339(3) 0.0427(12) Uani 1 1 d . . . . .
N7 N 0.3708(4) 0.8833(4) 0.0967(3) 0.0525(14) Uani 1 1 d . . . . .
C8 C 0.3950(4) 0.1165(4) 0.2453(3) 0.0449(15) Uani 1 1 d . . . . .
H015 H 0.4035 0.1782 0.2146 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3143(4) 0.1016(4) 0.3075(3) 0.0433(15) Uani 1 1 d . . . . .
C32 C 0.4752(5) 0.3176(4) -0.2007(4) 0.0575(18) Uani 1 1 d . . . . .
H01A H 0.4294 0.3433 -0.2305 0.069 Uiso 1 1 calc R U . . .
H01B H 0.4639 0.2517 -0.1740 0.069 Uiso 1 1 calc R U . . .
C49 C 0.7371(5) 0.9076(5) -0.0162(3) 0.0585(18) Uani 1 1 d . . . . .
H018 H 0.7171 0.9375 0.0227 0.070 Uiso 1 1 calc R U . . .
C36 C 0.6562(4) 0.5670(5) -0.3461(4) 0.0497(16) Uani 1 1 d . . . . .
H019 H 0.6882 0.6085 -0.3369 0.060 Uiso 1 1 calc R U . . .
C56 C 0.0929(5) 0.4483(5) 0.4013(4) 0.0574(18) Uani 1 1 d . . . . .
H020 H 0.0738 0.4049 0.3842 0.069 Uiso 1 1 calc R U . . .
C55 C 0.0924(4) 0.5430(4) 0.3600(3) 0.0517(17) Uani 1 1 d . . . . .
H021 H 0.0746 0.5614 0.3157 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3538(4) 0.3812(4) -0.0920(3) 0.0452(15) Uani 1 1 d . . . . .
N3 N 0.6240(4) 0.5964(4) -0.4064(3) 0.0501(13) Uani 1 1 d . . . . .
N5 N 0.1218(4) 0.1216(4) 0.5874(3) 0.0533(14) Uani 1 1 d . . . . .
C54 C 0.1178(4) 0.6105(4) 0.3837(3) 0.0427(15) Uani 1 1 d . . . . .
C20 C -0.3869(4) 0.1929(4) 0.3568(3) 0.0460(15) Uani 1 1 d . . . . .
H02A H -0.3192 0.2054 0.3352 0.055 Uiso 1 1 calc R U . . .
H02B H -0.4167 0.2285 0.3946 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5969(5) 0.4148(4) -0.3078(4) 0.0531(17) Uani 1 1 d . . . . .
C21 C -0.3873(4) 0.0867(4) 0.3959(3) 0.0420(15) Uani 1 1 d . . . . .
O12 O 0.5361(5) 0.1385(6) 0.0975(3) 0.165(4) Uani 1 1 d . . . . .
C19 C -0.4381(4) 0.2334(4) 0.2955(3) 0.0521(17) Uani 1 1 d . . . . .
H03A H -0.4102 0.1975 0.2578 0.062 Uiso 1 1 calc R U . . .
H03B H -0.5069 0.2248 0.3168 0.062 Uiso 1 1 calc R U . . .
O1 O 0.0237(3) 0.5914(3) 0.0728(3) 0.0718(14) Uani 1 1 d . . . . .
C22 C -0.3698(4) 0.0512(4) 0.4640(3) 0.0508(16) Uani 1 1 d . . . . .
H032 H -0.3610 0.0927 0.4882 0.061 Uiso 1 1 calc R U . . .
C60 C 0.1798(4) 0.8670(4) 0.1907(3) 0.0430(15) Uani 1 1 d . . . . .
O4 O -0.2446(3) 0.6945(3) 0.3934(2) 0.0696(13) Uani 1 1 d . . . . .
O8 O 0.2341(4) 0.2743(3) 0.2636(3) 0.0882(17) Uani 1 1 d . . . . .
C35 C 0.6446(4) 0.4785(5) -0.2968(3) 0.0497(16) Uani 1 1 d . . . . .
H036 H 0.6690 0.4611 -0.2555 0.060 Uiso 1 1 calc R U . . .
O10 O 0.6444(4) 0.0567(5) 0.1680(3) 0.124(2) Uani 1 1 d . . . . .
C47 C -0.1336(4) -0.1386(4) 0.8835(3) 0.0473(16) Uani 1 1 d . . . . .
C40 C 0.1509(4) -0.0036(5) 0.6919(3) 0.0500(16) Uani 1 1 d . . . . .
H039 H 0.1756 -0.0233 0.7331 0.060 Uiso 1 1 calc R U . . .
C51 C 0.7986(5) 0.8200(4) -0.1291(4) 0.0564(17) Uani 1 1 d . . . . .
H040 H 0.8175 0.7886 -0.1671 0.068 Uiso 1 1 calc R U . . .
O9 O 0.1337(3) 0.1634(4) 0.3631(3) 0.0925(17) Uani 1 1 d . . . . .
C46 C -0.0290(4) -0.1377(5) 0.8355(4) 0.0566(18) Uani 1 1 d . . . . .
H04C H -0.0155 -0.0714 0.8155 0.068 Uiso 1 1 calc R U . . .
H04D H 0.0134 -0.1706 0.8673 0.068 Uiso 1 1 calc R U . . .
C18 C -0.4294(4) 0.3389(4) 0.2585(3) 0.0532(17) Uani 1 1 d . . . . .
H04A H -0.4704 0.3624 0.2248 0.064 Uiso 1 1 calc R U . . .
H04B H -0.4539 0.3742 0.2968 0.064 Uiso 1 1 calc R U . . .
C15 C -0.3261(4) 0.3592(4) 0.2151(3) 0.0429(15) Uani 1 1 d . . . . .
C64 C 0.2440(5) 0.9124(4) 0.2031(3) 0.0460(16) Uani 1 1 d . . . . .
H045 H 0.2241 0.9386 0.2441 0.055 Uiso 1 1 calc R U . . .
C14 C -0.2749(5) 0.4114(4) 0.2346(3) 0.0504(16) Uani 1 1 d . . . . .
H046 H -0.3045 0.4357 0.2764 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6350(4) 0.9531(5) -0.5027(3) 0.0503(16) Uani 1 1 d . . . . .
H047 H 0.6478 0.9303 -0.4564 0.060 Uiso 1 1 calc R U . . .
C13 C -0.1823(5) 0.4278(4) 0.1939(4) 0.0533(17) Uani 1 1 d . . . . .
H048 H -0.1505 0.4634 0.2091 0.064 Uiso 1 1 calc R U . . .
C62 C 0.3088(5) 0.8409(5) 0.0839(4) 0.066(2) Uani 1 1 d . . . . .
H049 H 0.3302 0.8161 0.0421 0.079 Uiso 1 1 calc R U . . .
C57 C 0.1224(5) 0.7145(4) 0.3413(3) 0.0523(17) Uani 1 1 d . . . . .
H05E H 0.0978 0.7534 0.3771 0.063 Uiso 1 1 calc R U . . .
H05F H 0.1905 0.7238 0.3162 0.063 Uiso 1 1 calc R U . . .
C37 C 0.5787(5) 0.5337(5) -0.4182(4) 0.067(2) Uani 1 1 d . . . . .
H051 H 0.5575 0.5516 -0.4610 0.080 Uiso 1 1 calc R U . . .
C33 C 0.5796(5) 0.3178(4) -0.2531(4) 0.0629(19) Uani 1 1 d . . . . .
H05A H 0.6256 0.3001 -0.2234 0.076 Uiso 1 1 calc R U . . .
H05B H 0.5918 0.2698 -0.2807 0.076 Uiso 1 1 calc R U . . .
C58 C 0.0663(4) 0.7510(4) 0.2842(3) 0.0504(16) Uani 1 1 d . . . . .
H05G H -0.0026 0.7458 0.3092 0.061 Uiso 1 1 calc R U . . .
H05H H 0.0883 0.7108 0.2494 0.061 Uiso 1 1 calc R U . . .
O2 O 0.1188(4) 0.7172(4) 0.0515(3) 0.0918(17) Uani 1 1 d . . . . .
C30 C 0.2375(5) 0.4379(5) 0.0093(4) 0.0581(18) Uani 1 1 d . . . . .
H055 H 0.2239 0.4717 0.0454 0.070 Uiso 1 1 calc R U . . .
C31 C 0.4554(4) 0.3750(4) -0.1452(3) 0.0527(17) Uani 1 1 d . . . . .
H05C H 0.4695 0.4399 -0.1727 0.063 Uiso 1 1 calc R U . . .
H05D H 0.5014 0.3481 -0.1156 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1016(5) -0.1690(4) 0.7221(4) 0.0628(19) Uani 1 1 d . . . . .
H05I H 0.1456 -0.1864 0.7534 0.075 Uiso 1 1 calc R U . . .
H05J H 0.1214 -0.2122 0.6896 0.075 Uiso 1 1 calc R U . . .
C29 C 0.3303(4) 0.4305(5) -0.0378(4) 0.0586(18) Uani 1 1 d . . . . .
H060 H 0.3782 0.4593 -0.0331 0.070 Uiso 1 1 calc R U . . .
C23 C -0.4032(4) 0.0212(4) 0.3647(3) 0.0502(16) Uani 1 1 d . . . . .
H061 H -0.4175 0.0425 0.3189 0.060 Uiso 1 1 calc R U . . .
C61 C 0.2152(5) 0.8312(5) 0.1283(4) 0.0576(18) Uani 1 1 d . . . . .
H063 H 0.1752 0.8003 0.1165 0.069 Uiso 1 1 calc R U . . .
C59 C 0.0786(4) 0.8553(4) 0.2406(3) 0.0529(17) Uani 1 1 d . . . . .
H06A H 0.0329 0.8784 0.2106 0.063 Uiso 1 1 calc R U . . .
H06B H 0.0627 0.8946 0.2757 0.063 Uiso 1 1 calc R U . . .
C63 C 0.3376(5) 0.9195(4) 0.1556(3) 0.0499(16) Uani 1 1 d . . . . .
H066 H 0.3790 0.9511 0.1653 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3027(5) 0.0095(5) 0.3535(4) 0.0608(18) Uani 1 1 d . . . . .
H067 H 0.2477 -0.0005 0.3945 0.073 Uiso 1 1 calc R U . . .
C3 C -0.1992(4) 0.7184(4) 0.2520(3) 0.0469(15) Uani 1 1 d . . . . .
C53 C 0.1417(4) 0.5772(5) 0.4502(4) 0.0545(17) Uani 1 1 d . . . . .
H069 H 0.1581 0.6198 0.4697 0.065 Uiso 1 1 calc R U . . .
C41 C 0.1114(4) -0.0681(5) 0.6749(3) 0.0514(17) Uani 1 1 d . . . . .
C50 C 0.7023(5) 0.8257(5) -0.0848(4) 0.0552(17) Uani 1 1 d . . . . .
H071 H 0.6579 0.7973 -0.0942 0.066 Uiso 1 1 calc R U . . .
C2 C -0.1122(4) 0.6677(4) 0.2195(3) 0.0466(15) Uani 1 1 d . . . . .
H072 H -0.0951 0.6037 0.2425 0.056 Uiso 1 1 calc R U . . .
C16 C -0.2770(5) 0.3260(5) 0.1523(3) 0.0556(17) Uani 1 1 d . . . . .
H074 H -0.3075 0.2903 0.1362 0.067 Uiso 1 1 calc R U . . .
C17 C -0.1831(5) 0.3458(5) 0.1138(3) 0.0570(18) Uani 1 1 d . . . . .
H075 H -0.1518 0.3227 0.0716 0.068 Uiso 1 1 calc R U . . .
C39 C 0.1542(4) 0.0904(4) 0.6484(3) 0.0474(16) Uani 1 1 d . . . . .
H076 H 0.1796 0.1331 0.6619 0.057 Uiso 1 1 calc R U . . .
C38 C 0.5625(5) 0.4458(5) -0.3704(4) 0.070(2) Uani 1 1 d . . . . .
H077 H 0.5283 0.4064 -0.3798 0.084 Uiso 1 1 calc R U . . .
C42 C 0.0776(5) -0.0343(5) 0.6132(4) 0.067(2) Uani 1 1 d . . . . .
H078 H 0.0492 -0.0745 0.5996 0.081 Uiso 1 1 calc R U . . .
C1 C -0.0517(4) 0.7136(4) 0.1527(3) 0.0483(16) Uani 1 1 d . . . . .
C9 C 0.4619(4) 0.0400(5) 0.2292(3) 0.0478(16) Uani 1 1 d . . . . .
C45 C -0.0021(4) -0.1826(4) 0.7717(4) 0.0581(18) Uani 1 1 d . . . . .
H08A H -0.0476 -0.1543 0.7419 0.070 Uiso 1 1 calc R U . . .
H08B H -0.0078 -0.2508 0.7912 0.070 Uiso 1 1 calc R U . . .
C5 C -0.1618(5) 0.8565(5) 0.1508(4) 0.072(2) Uani 1 1 d . . . . .
H082 H -0.1784 0.9205 0.1278 0.087 Uiso 1 1 calc R U . . .
C48 C 0.8334(5) 0.9040(4) -0.0574(4) 0.0548(17) Uani 1 1 d . . . . .
H083 H 0.8770 0.9305 -0.0456 0.066 Uiso 1 1 calc R U . . .
C6 C -0.0755(5) 0.8075(5) 0.1181(4) 0.0611(18) Uani 1 1 d . . . . .
H084 H -0.0340 0.8377 0.0730 0.073 Uiso 1 1 calc R U . . .
C10 C 0.4511(5) -0.0512(5) 0.2768(4) 0.0608(19) Uani 1 1 d . . . . .
H085 H 0.4983 -0.1024 0.2665 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3717(6) -0.0673(5) 0.3391(4) 0.0651(19) Uani 1 1 d . . . . .
H086 H 0.3648 -0.1287 0.3707 0.078 Uiso 1 1 calc R U . . .
C4 C -0.2245(5) 0.8125(5) 0.2173(3) 0.0598(18) Uani 1 1 d . . . . .
H088 H -0.2833 0.8462 0.2385 0.072 Uiso 1 1 calc R U . . .
C43 C 0.0850(5) 0.0579(5) 0.5716(4) 0.070(2) Uani 1 1 d . . . . .
H089 H 0.0629 0.0777 0.5291 0.083 Uiso 1 1 calc R U . . .
O11 O 0.5715(5) -0.0250(7) 0.1183(4) 0.190(4) Uani 1 1 d . . . . .
OW5 O 0.05766(18) 0.39967(16) 0.23426(15) 0.116(2) Uani 1 1 d G . . . .
H00A H 0.1143 0.3725 0.2375 0.175 Uiso 1 1 d G U . . .
H00B H 0.0616 0.4572 0.2075 0.175 Uiso 1 1 d G U . . .
OW7 O -0.0318(2) 0.2338(2) 0.45533(18) 0.135(2) Uani 1 1 d G . . . .
H00C H -0.0779 0.1995 0.4682 0.203 Uiso 1 1 d G U . . .
H00D H -0.0408 0.2833 0.4206 0.203 Uiso 1 1 d G U . . .
OW1 O 0.37902(17) 0.3972(2) 0.15055(18) 0.151(3) Uani 1 1 d G . . . .
H00E H 0.3350 0.4451 0.1539 0.226 Uiso 1 1 d G U . . .
H00F H 0.4334 0.4130 0.1473 0.226 Uiso 1 1 d G U . . .
OW8 O -0.5294(2) 0.7283(3) 0.4633(2) 0.147(3) Uani 1 1 d G . . . .
H00G H -0.5637 0.7830 0.4593 0.221 Uiso 1 1 d G U . . .
H00H H -0.5666 0.6846 0.4778 0.221 Uiso 1 1 d G U . . .
OW2 O 0.32663(17) 0.5933(2) 0.09383(17) 0.149(3) Uani 1 1 d G . . . .
H00I H 0.3488 0.5401 0.0822 0.223 Uiso 1 1 d G U . . .
H00J H 0.2922 0.6280 0.0653 0.223 Uiso 1 1 d G U . . .
OW6 O -0.10884(19) 0.39187(18) 0.35534(15) 0.159(3) Uani 1 1 d G . . . .
H00K H -0.1385 0.4234 0.3878 0.238 Uiso 1 1 d G U . . .
H00L H -0.0661 0.3489 0.3712 0.238 Uiso 1 1 d G U . . .
OW4 O 0.1623(2) 0.8933(2) -0.0680(2) 0.170(3) Uani 1 1 d G . . . .
H00M H 0.1846 0.9082 -0.1154 0.255 Uiso 1 1 d G U . . .
H00N H 0.1800 0.8341 -0.0507 0.255 Uiso 1 1 d G U . . .
OW3 O 0.45206(19) 0.6688(2) -0.0453(2) 0.176(3) Uani 1 1 d G . . . .
H00O H 0.4798 0.6163 -0.0567 0.264 Uiso 1 1 d G U . . .
H00P H 0.4936 0.6959 -0.0389 0.264 Uiso 1 1 d G U . . .
OW9 O -0.6740(2) 0.6096(3) 0.5564(3) 0.272(6) Uani 1 1 d G . . . .
H00Q H -0.6979 0.6403 0.5899 0.407 Uiso 1 1 d G U . . .
H00R H -0.6177 0.5808 0.5591 0.407 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.146(5) . ?
Ag1 N2 2.151(5) . ?
Ag1 Ag1 3.2116(10) 2_565 ?
Ag3 N6 2.133(5) . ?
Ag3 N5 2.143(5) . ?
Ag3 Ag2 3.2367(8) 2_665 ?
Ag2 N3 2.153(5) . ?
Ag2 N4 2.161(5) . ?
Ag2 Ag3 3.2367(8) 2_665 ?
Ag4 N8 2.124(5) . ?
Ag4 N7 2.130(5) . ?
Ag4 Ag4 3.1621(12) 2_675 ?
S1 O3 1.421(5) . ?
S1 O1 1.426(4) . ?
S1 O2 1.466(5) . ?
S1 C1 1.792(6) . ?
S3 O7 1.436(4) . ?
S3 O9 1.441(5) . ?
S3 O8 1.446(5) . ?
S3 C7 1.776(6) . ?
S2 O5 1.427(5) . ?
S2 O6 1.434(5) . ?
S2 O4 1.436(4) . ?
S2 C3 1.772(6) . ?
S4 O10 1.371(5) . ?
S4 O12 1.392(6) . ?
S4 O11 1.425(7) . ?
S4 C9 1.782(6) . ?
N6 C52 1.329(8) . ?
N6 C56 1.333(8) . ?
C27 C26 1.371(8) . ?
C27 C28 1.390(8) . ?
C27 H002 0.9300 . ?
C24 N4 1.331(7) . ?
C24 C23 1.377(8) 1_664 ?
C24 H004 0.9300 . ?
N2 C26 1.327(7) . ?
N2 C30 1.349(7) . ?
N1 C17 1.329(7) . ?
N1 C13 1.335(7) . ?
C52 C53 1.377(8) . ?
C52 H008 0.9300 . ?
C26 H010 0.9300 . ?
N8 C50 1.336(8) . ?
N8 C49 1.349(8) . ?
N4 C25 1.320(7) . ?
N7 C63 1.321(7) . ?
N7 C62 1.324(8) . ?
C8 C9 1.368(8) . ?
C8 C7 1.385(7) . ?
C8 H015 0.9300 . ?
C7 C12 1.388(8) . ?
C32 C31 1.493(8) . ?
C32 C33 1.531(8) . ?
C32 H01A 0.9700 . ?
C32 H01B 0.9700 . ?
C49 C48 1.370(8) . ?
C49 H018 0.9300 . ?
C36 N3 1.329(7) . ?
C36 C35 1.368(8) . ?
C36 H019 0.9300 . ?
C56 C55 1.380(8) . ?
C56 H020 0.9300 . ?
C55 C54 1.375(8) . ?
C55 H021 0.9300 . ?
C28 C29 1.377(8) . ?
C28 C31 1.509(8) . ?
N3 C37 1.351(8) . ?
N5 C43 1.327(8) . ?
N5 C39 1.341(7) . ?
C54 C53 1.374(8) . ?
C54 C57 1.505(8) . ?
C20 C21 1.515(8) . ?
C20 C19 1.519(8) . ?
C20 H02A 0.9700 . ?
C20 H02B 0.9700 . ?
C34 C35 1.380(8) . ?
C34 C38 1.384(9) . ?
C34 C33 1.513(8) . ?
C21 C22 1.360(7) . ?
C21 C23 1.379(8) . ?
C19 C18 1.512(8) . ?
C19 H03A 0.9700 . ?
C19 H03B 0.9700 . ?
C22 C25 1.388(8) 1_446 ?
C22 H032 0.9300 . ?
C60 C64 1.376(8) . ?
C60 C61 1.377(8) . ?
C60 C59 1.489(8) . ?
C35 H036 0.9300 . ?
C47 C48 1.382(8) 1_446 ?
C47 C51 1.383(8) 1_446 ?
C47 C46 1.506(8) . ?
C40 C41 1.376(8) . ?
C40 C39 1.387(8) . ?
C40 H039 0.9300 . ?
C51 C47 1.383(8) 1_664 ?
C51 C50 1.388(8) . ?
C51 H040 0.9300 . ?
C46 C45 1.490(8) . ?
C46 H04C 0.9700 . ?
C46 H04D 0.9700 . ?
C18 C15 1.508(7) . ?
C18 H04A 0.9700 . ?
C18 H04B 0.9700 . ?
C15 C14 1.377(8) . ?
C15 C16 1.380(8) . ?
C64 C63 1.381(8) . ?
C64 H045 0.9300 . ?
C14 C13 1.352(8) . ?
C14 H046 0.9300 . ?
C25 C22 1.388(8) 1_664 ?
C25 H047 0.9300 . ?
C13 H048 0.9300 . ?
C62 C61 1.365(8) . ?
C62 H049 0.9300 . ?
C57 C58 1.499(8) . ?
C57 H05E 0.9700 . ?
C57 H05F 0.9700 . ?
C37 C38 1.359(9) . ?
C37 H051 0.9300 . ?
C33 H05A 0.9700 . ?
C33 H05B 0.9700 . ?
C58 C59 1.528(7) . ?
C58 H05G 0.9700 . ?
C58 H05H 0.9700 . ?
C30 C29 1.368(8) . ?
C30 H055 0.9300 . ?
C31 H05C 0.9700 . ?
C31 H05D 0.9700 . ?
C44 C41 1.497(8) . ?
C44 C45 1.520(8) . ?
C44 H05I 0.9700 . ?
C44 H05J 0.9700 . ?
C29 H060 0.9300 . ?
C23 C24 1.377(8) 1_446 ?
C23 H061 0.9300 . ?
C61 H063 0.9300 . ?
C59 H06A 0.9700 . ?
C59 H06B 0.9700 . ?
C63 H066 0.9300 . ?
C12 C11 1.377(9) . ?
C12 H067 0.9300 . ?
C3 C4 1.374(8) . ?
C3 C2 1.389(8) . ?
C53 H069 0.9300 . ?
C41 C42 1.365(8) . ?
C50 H071 0.9300 . ?
C2 C1 1.378(8) . ?
C2 H072 0.9300 . ?
C16 C17 1.372(8) . ?
C16 H074 0.9300 . ?
C17 H075 0.9300 . ?
C39 H076 0.9300 . ?
C38 H077 0.9300 . ?
C42 C43 1.357(9) . ?
C42 H078 0.9300 . ?
C1 C6 1.366(8) . ?
C9 C10 1.386(8) . ?
C45 H08A 0.9700 . ?
C45 H08B 0.9700 . ?
C5 C6 1.372(9) . ?
C5 C4 1.378(8) . ?
C5 H082 0.9300 . ?
C48 C47 1.382(8) 1_664 ?
C48 H083 0.9300 . ?
C6 H084 0.9300 . ?
C10 C11 1.376(9) . ?
C10 H085 0.9300 . ?
C11 H086 0.9300 . ?
C4 H088 0.9300 . ?
C43 H089 0.9300 . ?
OW5 H00A 0.8500 . ?
OW5 H00B 0.8499 . ?
OW7 H00C 0.8501 . ?
OW7 H00D 0.8500 . ?
OW1 H00E 0.8499 . ?
OW1 H00F 0.8499 . ?
OW8 H00G 0.8500 . ?
OW8 H00H 0.8500 . ?
OW2 H00I 0.8500 . ?
OW2 H00J 0.8499 . ?
OW6 H00K 0.8500 . ?
OW6 H00L 0.8500 . ?
OW4 H00M 0.8499 . ?
OW4 H00N 0.8499 . ?
OW3 H00O 0.8500 . ?
OW3 H00P 0.8501 . ?
OW9 H00Q 0.8499 . ?
OW9 H00R 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 Ag1 N2 164.7(2) . . ?
N1 Ag1 Ag1 100.52(12) . 2_565 ?
N2 Ag1 Ag1 84.98(12) . 2_565 ?
N6 Ag3 N5 171.80(19) . . ?
N6 Ag3 Ag2 89.22(13) . 2_665 ?
N5 Ag3 Ag2 96.64(14) . 2_665 ?
N3 Ag2 N4 166.96(18) . . ?
N3 Ag2 Ag3 97.78(14) . 2_665 ?
N4 Ag2 Ag3 90.44(12) . 2_665 ?
N8 Ag4 N7 171.81(19) . . ?
N8 Ag4 Ag4 97.34(14) . 2_675 ?
N7 Ag4 Ag4 90.70(14) . 2_675 ?
O3 S1 O1 115.1(3) . . ?
O3 S1 O2 110.3(3) . . ?
O1 S1 O2 112.2(3) . . ?
O3 S1 C1 106.1(3) . . ?
O1 S1 C1 105.9(3) . . ?
O2 S1 C1 106.7(3) . . ?
O7 S3 O9 112.3(3) . . ?
O7 S3 O8 113.3(3) . . ?
O9 S3 O8 113.0(3) . . ?
O7 S3 C7 105.5(3) . . ?
O9 S3 C7 106.2(3) . . ?
O8 S3 C7 105.6(3) . . ?
O5 S2 O6 113.9(4) . . ?
O5 S2 O4 111.8(3) . . ?
O6 S2 O4 113.0(3) . . ?
O5 S2 C3 106.2(3) . . ?
O6 S2 C3 106.2(3) . . ?
O4 S2 C3 104.9(3) . . ?
O10 S4 O12 115.3(5) . . ?
O10 S4 O11 113.3(5) . . ?
O12 S4 O11 108.7(6) . . ?
O10 S4 C9 108.1(3) . . ?
O12 S4 C9 105.7(3) . . ?
O11 S4 C9 105.0(3) . . ?
C52 N6 C56 116.4(5) . . ?
C52 N6 Ag3 123.1(4) . . ?
C56 N6 Ag3 120.4(5) . . ?
C26 C27 C28 119.6(6) . . ?
C26 C27 H002 120.2 . . ?
C28 C27 H002 120.2 . . ?
N4 C24 C23 121.7(6) . 1_664 ?
N4 C24 H004 119.1 . . ?
C23 C24 H004 119.1 1_664 . ?
C26 N2 C30 117.2(5) . . ?
C26 N2 Ag1 118.6(4) . . ?
C30 N2 Ag1 124.1(5) . . ?
C17 N1 C13 115.7(5) . . ?
C17 N1 Ag1 120.2(4) . . ?
C13 N1 Ag1 124.0(4) . . ?
N6 C52 C53 123.1(6) . . ?
N6 C52 H008 118.5 . . ?
C53 C52 H008 118.5 . . ?
N2 C26 C27 123.7(6) . . ?
N2 C26 H010 118.2 . . ?
C27 C26 H010 118.2 . . ?
C50 N8 C49 116.4(6) . . ?
C50 N8 Ag4 121.4(5) . . ?
C49 N8 Ag4 122.1(5) . . ?
C25 N4 C24 117.9(5) . . ?
C25 N4 Ag2 120.6(4) . . ?
C24 N4 Ag2 121.5(4) . . ?
C63 N7 C62 116.7(6) . . ?
C63 N7 Ag4 121.5(4) . . ?
C62 N7 Ag4 121.8(5) . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H015 120.2 . . ?
C7 C8 H015 120.2 . . ?
C8 C7 C12 119.9(6) . . ?
C8 C7 S3 121.3(5) . . ?
C12 C7 S3 118.8(5) . . ?
C31 C32 C33 113.3(5) . . ?
C31 C32 H01A 108.9 . . ?
C33 C32 H01A 108.9 . . ?
C31 C32 H01B 108.9 . . ?
C33 C32 H01B 108.9 . . ?
H01A C32 H01B 107.7 . . ?
N8 C49 C48 123.1(7) . . ?
N8 C49 H018 118.5 . . ?
C48 C49 H018 118.5 . . ?
N3 C36 C35 123.0(6) . . ?
N3 C36 H019 118.5 . . ?
C35 C36 H019 118.5 . . ?
N6 C56 C55 123.1(6) . . ?
N6 C56 H020 118.5 . . ?
C55 C56 H020 118.5 . . ?
C54 C55 C56 120.7(6) . . ?
C54 C55 H021 119.6 . . ?
C56 C55 H021 119.6 . . ?
C29 C28 C27 116.5(6) . . ?
C29 C28 C31 121.2(6) . . ?
C27 C28 C31 122.3(6) . . ?
C36 N3 C37 116.7(5) . . ?
C36 N3 Ag2 122.7(4) . . ?
C37 N3 Ag2 120.6(4) . . ?
C43 N5 C39 116.3(5) . . ?
C43 N5 Ag3 122.3(5) . . ?
C39 N5 Ag3 121.4(4) . . ?
C53 C54 C55 115.6(6) . . ?
C53 C54 C57 119.9(6) . . ?
C55 C54 C57 124.5(5) . . ?
C21 C20 C19 117.6(5) . . ?
C21 C20 H02A 107.9 . . ?
C19 C20 H02A 107.9 . . ?
C21 C20 H02B 107.9 . . ?
C19 C20 H02B 107.9 . . ?
H02A C20 H02B 107.2 . . ?
C35 C34 C38 116.4(6) . . ?
C35 C34 C33 121.9(6) . . ?
C38 C34 C33 121.6(7) . . ?
C22 C21 C23 116.6(6) . . ?
C22 C21 C20 120.6(6) . . ?
C23 C21 C20 122.8(5) . . ?
C18 C19 C20 112.9(5) . . ?
C18 C19 H03A 109.0 . . ?
C20 C19 H03A 109.0 . . ?
C18 C19 H03B 109.0 . . ?
C20 C19 H03B 109.0 . . ?
H03A C19 H03B 107.8 . . ?
C21 C22 C25 120.0(6) . 1_446 ?
C21 C22 H032 120.0 . . ?
C25 C22 H032 120.0 1_446 . ?
C64 C60 C61 115.6(5) . . ?
C64 C60 C59 123.5(6) . . ?
C61 C60 C59 120.9(6) . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H036 119.7 . . ?
C34 C35 H036 119.7 . . ?
C48 C47 C51 116.7(6) 1_446 1_446 ?
C48 C47 C46 120.6(6) 1_446 . ?
C51 C47 C46 122.7(6) 1_446 . ?
C41 C40 C39 120.8(6) . . ?
C41 C40 H039 119.6 . . ?
C39 C40 H039 119.6 . . ?
C47 C51 C50 119.6(6) 1_664 . ?
C47 C51 H040 120.2 1_664 . ?
C50 C51 H040 120.2 . . ?
C45 C46 C47 116.2(5) . . ?
C45 C46 H04C 108.2 . . ?
C47 C46 H04C 108.2 . . ?
C45 C46 H04D 108.2 . . ?
C47 C46 H04D 108.2 . . ?
H04C C46 H04D 107.4 . . ?
C15 C18 C19 113.5(5) . . ?
C15 C18 H04A 108.9 . . ?
C19 C18 H04A 108.9 . . ?
C15 C18 H04B 108.9 . . ?
C19 C18 H04B 108.9 . . ?
H04A C18 H04B 107.7 . . ?
C14 C15 C16 115.8(6) . . ?
C14 C15 C18 123.1(6) . . ?
C16 C15 C18 121.0(6) . . ?
C60 C64 C63 120.8(6) . . ?
C60 C64 H045 119.6 . . ?
C63 C64 H045 119.6 . . ?
C13 C14 C15 121.0(6) . . ?
C13 C14 H046 119.5 . . ?
C15 C14 H046 119.5 . . ?
N4 C25 C22 122.8(6) . 1_664 ?
N4 C25 H047 118.6 . . ?
C22 C25 H047 118.6 1_664 . ?
N1 C13 C14 123.7(6) . . ?
N1 C13 H048 118.2 . . ?
C14 C13 H048 118.2 . . ?
N7 C62 C61 123.9(6) . . ?
N7 C62 H049 118.0 . . ?
C61 C62 H049 118.0 . . ?
C58 C57 C54 115.5(5) . . ?
C58 C57 H05E 108.4 . . ?
C54 C57 H05E 108.4 . . ?
C58 C57 H05F 108.4 . . ?
C54 C57 H05F 108.4 . . ?
H05E C57 H05F 107.5 . . ?
N3 C37 C38 123.2(6) . . ?
N3 C37 H051 118.4 . . ?
C38 C37 H051 118.4 . . ?
C34 C33 C32 112.2(5) . . ?
C34 C33 H05A 109.2 . . ?
C32 C33 H05A 109.2 . . ?
C34 C33 H05B 109.2 . . ?
C32 C33 H05B 109.2 . . ?
H05A C33 H05B 107.9 . . ?
C57 C58 C59 112.6(5) . . ?
C57 C58 H05G 109.1 . . ?
C59 C58 H05G 109.1 . . ?
C57 C58 H05H 109.1 . . ?
C59 C58 H05H 109.1 . . ?
H05G C58 H05H 107.8 . . ?
N2 C30 C29 122.0(6) . . ?
N2 C30 H055 119.0 . . ?
C29 C30 H055 119.0 . . ?
C32 C31 C28 117.5(5) . . ?
C32 C31 H05C 107.9 . . ?
C28 C31 H05C 107.9 . . ?
C32 C31 H05D 107.9 . . ?
C28 C31 H05D 107.9 . . ?
H05C C31 H05D 107.2 . . ?
C41 C44 C45 113.0(5) . . ?
C41 C44 H05I 109.0 . . ?
C45 C44 H05I 109.0 . . ?
C41 C44 H05J 109.0 . . ?
C45 C44 H05J 109.0 . . ?
H05I C44 H05J 107.8 . . ?
C30 C29 C28 121.1(6) . . ?
C30 C29 H060 119.5 . . ?
C28 C29 H060 119.5 . . ?
C24 C23 C21 120.8(6) 1_446 . ?
C24 C23 H061 119.6 1_446 . ?
C21 C23 H061 119.6 . . ?
C62 C61 C60 120.2(6) . . ?
C62 C61 H063 119.9 . . ?
C60 C61 H063 119.9 . . ?
C60 C59 C58 112.6(5) . . ?
C60 C59 H06A 109.1 . . ?
C58 C59 H06A 109.1 . . ?
C60 C59 H06B 109.1 . . ?
C58 C59 H06B 109.1 . . ?
H06A C59 H06B 107.8 . . ?
N7 C63 C64 122.7(6) . . ?
N7 C63 H066 118.7 . . ?
C64 C63 H066 118.7 . . ?
C11 C12 C7 120.8(6) . . ?
C11 C12 H067 119.6 . . ?
C7 C12 H067 119.6 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 S2 119.6(5) . . ?
C2 C3 S2 120.1(5) . . ?
C54 C53 C52 121.0(6) . . ?
C54 C53 H069 119.5 . . ?
C52 C53 H069 119.5 . . ?
C42 C41 C40 116.2(6) . . ?
C42 C41 C44 120.7(6) . . ?
C40 C41 C44 123.0(6) . . ?
N8 C50 C51 123.6(6) . . ?
N8 C50 H071 118.2 . . ?
C51 C50 H071 118.2 . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 H072 120.5 . . ?
C3 C2 H072 120.5 . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H074 120.1 . . ?
C15 C16 H074 120.1 . . ?
N1 C17 C16 124.0(6) . . ?
N1 C17 H075 118.0 . . ?
C16 C17 H075 118.0 . . ?
N5 C39 C40 121.8(6) . . ?
N5 C39 H076 119.1 . . ?
C40 C39 H076 119.1 . . ?
C37 C38 C34 120.1(6) . . ?
C37 C38 H077 119.9 . . ?
C34 C38 H077 119.9 . . ?
C43 C42 C41 120.4(7) . . ?
C43 C42 H078 119.8 . . ?
C41 C42 H078 119.8 . . ?
C6 C1 C2 121.4(6) . . ?
C6 C1 S1 119.1(5) . . ?
C2 C1 S1 119.3(5) . . ?
C8 C9 C10 120.0(6) . . ?
C8 C9 S4 121.1(5) . . ?
C10 C9 S4 118.9(5) . . ?
C46 C45 C44 112.2(5) . . ?
C46 C45 H08A 109.2 . . ?
C44 C45 H08A 109.2 . . ?
C46 C45 H08B 109.2 . . ?
C44 C45 H08B 109.2 . . ?
H08A C45 H08B 107.9 . . ?
C6 C5 C4 121.3(6) . . ?
C6 C5 H082 119.4 . . ?
C4 C5 H082 119.4 . . ?
C49 C48 C47 120.6(6) . 1_664 ?
C49 C48 H083 119.7 . . ?
C47 C48 H083 119.7 1_664 . ?
C1 C6 C5 118.9(6) . . ?
C1 C6 H084 120.6 . . ?
C5 C6 H084 120.6 . . ?
C11 C10 C9 121.2(6) . . ?
C11 C10 H085 119.4 . . ?
C9 C10 H085 119.4 . . ?
C10 C11 C12 118.6(6) . . ?
C10 C11 H086 120.7 . . ?
C12 C11 H086 120.7 . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H088 120.3 . . ?
C5 C4 H088 120.3 . . ?
N5 C43 C42 124.4(7) . . ?
N5 C43 H089 117.8 . . ?
C42 C43 H089 117.8 . . ?
H00A OW5 H00B 109.5 . . ?
H00C OW7 H00D 109.5 . . ?
H00E OW1 H00F 109.5 . . ?
H00G OW8 H00H 109.5 . . ?
H00I OW2 H00J 109.5 . . ?
H00K OW6 H00L 109.5 . . ?
H00M OW4 H00N 109.5 . . ?
H00O OW3 H00P 109.5 . . ?
H00Q OW9 H00R 109.5 . . ?

_refine_diff_density_max         1.071
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.096

_shelxl_version_number           2014-3

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

