# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2017_08_23_dt_bp58_n
_database_code_depnum_ccdc_archive 'CCDC 1943154'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;Biological and Chemical Research Centre University of Warsaw
Poland
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2017-08-23
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H28 Ag2 N8 S4, 2(B F4)'
_chemical_formula_sum            'C20 H28 Ag2 B2 F8 N8 S4'
_chemical_formula_weight         898.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7972(5)
_cell_length_b                   13.4960(6)
_cell_length_c                   13.6852(7)
_cell_angle_alpha                62.208(5)
_cell_angle_beta                 86.974(4)
_cell_angle_gamma                67.181(4)
_cell_volume                     1605.92(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5670
_cell_measurement_theta_min      2.0630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21047
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.703
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0026
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0355128000
_diffrn_orient_matrix_UB_12      0.0051254000
_diffrn_orient_matrix_UB_13      0.0383614000
_diffrn_orient_matrix_UB_21      -0.0380140000
_diffrn_orient_matrix_UB_22      0.0646126000
_diffrn_orient_matrix_UB_23      -0.0283024000
_diffrn_orient_matrix_UB_31      -0.0500171000
_diffrn_orient_matrix_UB_32      -0.0068081000
_diffrn_orient_matrix_UB_33      0.0353085000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5352
_reflns_number_total             6563
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.879
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6563
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(B2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C15(H15A,H15B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C12(H12), C13(H13), C18(H18), C19(H19)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.33895(3) 0.48771(3) 0.48609(3) 0.01724(12) Uani 1 1 d . . . . .
Ag2 Ag -0.01258(3) 0.55999(3) 0.37683(3) 0.02291(13) Uani 1 1 d . . . . .
C1 C 0.6707(4) 0.3291(4) 0.4044(4) 0.0165(9) Uani 1 1 d . . . . .
C2 C 0.8315(5) 0.1798(5) 0.3824(4) 0.0222(11) Uani 1 1 d . . . . .
H2 H 0.8934 0.1390 0.3496 0.027 Uiso 1 1 calc R . . . .
C3 C 0.8111(4) 0.1304(4) 0.4898(4) 0.0199(10) Uani 1 1 d . . . . .
H3 H 0.8559 0.0489 0.5448 0.024 Uiso 1 1 calc R . . . .
C4 C 0.7367(5) 0.3920(5) 0.2141(4) 0.0256(11) Uani 1 1 d . . . . .
H4A H 0.7768 0.4448 0.2128 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.6435 0.4405 0.1785 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.7857 0.3494 0.1749 0.038 Uiso 1 1 calc GR . . . .
C5 C 0.6628(5) 0.2096(4) 0.6080(4) 0.0180(10) Uani 1 1 d . . . . .
H5A H 0.6084 0.2905 0.5994 0.022 Uiso 1 1 calc R . . . .
H5B H 0.7401 0.1701 0.6660 0.022 Uiso 1 1 calc R . . . .
C6 C 0.5779(4) 0.1349(4) 0.6447(4) 0.0158(9) Uani 1 1 d . . . . .
H6A H 0.5090 0.1653 0.5830 0.019 Uiso 1 1 calc R . . . .
H6B H 0.6353 0.0494 0.6680 0.019 Uiso 1 1 calc R . . . .
C7 C 0.3844(4) 0.2266(4) 0.7280(4) 0.0152(9) Uani 1 1 d . . . . .
C8 C 0.4906(5) 0.1393(5) 0.9006(4) 0.0256(11) Uani 1 1 d . . . . .
H8 H 0.5077 0.1201 0.9746 0.031 Uiso 1 1 calc R . . . .
C9 C 0.5796(5) 0.0922(4) 0.8446(4) 0.0226(11) Uani 1 1 d . . . . .
H9 H 0.6688 0.0340 0.8731 0.027 Uiso 1 1 calc R . . . .
C10 C 0.2464(5) 0.2898(5) 0.8567(4) 0.0287(12) Uani 1 1 d . . . . .
H10A H 0.2081 0.3735 0.7978 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.2671 0.2872 0.9254 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.1821 0.2543 0.8652 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.1117(4) 0.2419(4) 0.4679(4) 0.0168(10) Uani 1 1 d . . . . .
C12 C 0.2854(5) 0.0566(4) 0.5519(4) 0.0197(10) Uani 1 1 d . . . . .
H12 H 0.3401 -0.0232 0.6058 0.024 Uiso 1 1 calc R . . . .
C13 C 0.3113(4) 0.1199(4) 0.4501(4) 0.0173(10) Uani 1 1 d . . . . .
H13 H 0.3879 0.0916 0.4200 0.021 Uiso 1 1 calc R . . . .
C14 C 0.0977(5) 0.1001(4) 0.6632(4) 0.0202(10) Uani 1 1 d . . . . .
H14A H 0.1473 0.0145 0.7152 0.030 Uiso 1 1 calc GR . . . .
H14B H 0.0052 0.1158 0.6443 0.030 Uiso 1 1 calc GR . . . .
H14C H 0.0994 0.1484 0.6966 0.030 Uiso 1 1 calc GR . . . .
C15 C 0.2010(5) 0.3353(4) 0.2878(4) 0.0168(9) Uani 1 1 d . . . . .
H15A H 0.1120 0.4033 0.2625 0.020 Uiso 1 1 calc R . . . .
H15B H 0.2198 0.3067 0.2332 0.020 Uiso 1 1 calc R . . . .
C16 C 0.3093(5) 0.3771(4) 0.3000(4) 0.0156(9) Uani 1 1 d . . . . .
H16A H 0.3042 0.3841 0.3677 0.019 Uiso 1 1 calc R . . . .
H16B H 0.3985 0.3152 0.3079 0.019 Uiso 1 1 calc R . . . .
C17 C 0.2311(4) 0.6057(4) 0.2018(4) 0.0155(9) Uani 1 1 d . . . . .
C18 C 0.3075(5) 0.6307(5) 0.0417(4) 0.0207(10) Uani 1 1 d . . . . .
H18 H 0.3276 0.6679 -0.0300 0.025 Uiso 1 1 calc R . . . .
C19 C 0.3393(4) 0.5100(4) 0.1057(4) 0.0185(10) Uani 1 1 d . . . . .
H19 H 0.3837 0.4489 0.0863 0.022 Uiso 1 1 calc R . . . .
C20 C 0.1829(5) 0.8217(5) 0.0595(4) 0.0244(11) Uani 1 1 d . . . . .
H20A H 0.2244 0.8595 -0.0030 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.1999 0.8369 0.1182 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.0865 0.8557 0.0364 0.037 Uiso 1 1 calc GR . . . .
N1 N 0.7427(4) 0.3026(4) 0.3305(3) 0.0174(8) Uani 1 1 d . . . . .
N2 N 0.7120(4) 0.2228(3) 0.5029(3) 0.0153(8) Uani 1 1 d . . . . .
N3 N 0.3707(4) 0.2203(4) 0.8290(3) 0.0173(8) Uani 1 1 d . . . . .
N4 N 0.5137(4) 0.1464(3) 0.7374(3) 0.0158(8) Uani 1 1 d . . . . .
N5 N 0.1609(4) 0.1332(3) 0.5614(3) 0.0159(8) Uani 1 1 d . . . . .
N6 N 0.2034(4) 0.2358(3) 0.3966(3) 0.0145(8) Uani 1 1 d . . . . .
N7 N 0.2401(4) 0.6898(4) 0.1000(3) 0.0191(9) Uani 1 1 d . . . . .
N8 N 0.2938(4) 0.4942(3) 0.2054(3) 0.0147(8) Uani 1 1 d . . . . .
S1 S 0.55467(11) 0.47353(11) 0.37551(9) 0.0165(2) Uani 1 1 d . . . . .
S2 S 0.26526(11) 0.31417(11) 0.60872(9) 0.0152(2) Uani 1 1 d . . . . .
S3 S -0.03990(11) 0.36398(11) 0.44443(10) 0.0172(3) Uani 1 1 d . . . . .
S4 S 0.16158(11) 0.64025(11) 0.30439(9) 0.0160(2) Uani 1 1 d . . . . .
B1 B 0.5223(6) 0.1734(5) 0.1631(5) 0.0213(12) Uani 1 1 d . . . . .
F1 F 0.5924(3) 0.2157(3) 0.2068(3) 0.0361(8) Uani 1 1 d . . . . .
F2 F 0.4396(3) 0.2696(3) 0.0652(2) 0.0333(7) Uani 1 1 d . . . . .
F3 F 0.4459(3) 0.1260(3) 0.2419(3) 0.0366(8) Uani 1 1 d . . . . .
F4 F 0.6135(3) 0.0799(3) 0.1449(3) 0.0377(8) Uani 1 1 d . . . . .
B2 B -0.0640(6) 0.8669(6) -0.1602(5) 0.0250(13) Uani 1 1 d . U . . .
F5 F 0.0767(3) 0.8246(3) -0.1531(3) 0.0453(9) Uani 1 1 d . . . . .
F6 F -0.1020(4) 0.9914(4) -0.1768(4) 0.0618(11) Uani 1 1 d . . . . .
F7 F -0.1160(6) 0.8149(5) -0.0793(4) 0.1049(19) Uani 1 1 d . . . . .
F8 F -0.1171(3) 0.8941(4) -0.2655(3) 0.0588(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S1 2.6077(11) 2_666 ?
Ag1 S1 2.7026(11) . ?
Ag1 S2 2.5640(12) . ?
Ag1 S4 2.5999(12) . ?
Ag2 Ag2 2.9539(8) 2_566 ?
Ag2 S2 2.6512(11) 2_566 ?
Ag2 S3 2.4969(12) . ?
Ag2 S4 2.4645(12) . ?
C1 N1 1.340(6) . ?
C1 N2 1.355(6) . ?
C1 S1 1.722(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.349(7) . ?
C2 N1 1.383(6) . ?
C3 H3 0.9300 . ?
C3 N2 1.374(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N1 1.468(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.518(6) . ?
C5 N2 1.462(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N4 1.457(5) . ?
C7 N3 1.348(6) . ?
C7 N4 1.362(6) . ?
C7 S2 1.721(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.347(7) . ?
C8 N3 1.367(6) . ?
C9 H9 0.9300 . ?
C9 N4 1.378(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N3 1.458(6) . ?
C11 N5 1.338(6) . ?
C11 N6 1.360(6) . ?
C11 S3 1.722(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.335(7) . ?
C12 N5 1.386(6) . ?
C13 H13 0.9300 . ?
C13 N6 1.396(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N5 1.471(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.528(6) . ?
C15 N6 1.460(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N8 1.453(6) . ?
C17 N7 1.355(6) . ?
C17 N8 1.368(6) . ?
C17 S4 1.725(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.343(7) . ?
C18 N7 1.373(6) . ?
C19 H19 0.9300 . ?
C19 N8 1.373(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 N7 1.457(6) . ?
S1 Ag1 2.6077(11) 2_666 ?
S2 Ag2 2.6512(11) 2_566 ?
B1 F1 1.399(6) . ?
B1 F2 1.373(6) . ?
B1 F3 1.387(6) . ?
B1 F4 1.388(6) . ?
B2 F5 1.391(6) . ?
B2 F6 1.471(7) . ?
B2 F7 1.245(7) . ?
B2 F8 1.402(7) . ?

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
S1 Ag1 S1 92.45(3) 2_666 . ?
S2 Ag1 S1 105.63(4) . 2_666 ?
S2 Ag1 S1 127.61(4) . . ?
S2 Ag1 S4 108.41(4) . . ?
S4 Ag1 S1 130.85(4) . 2_666 ?
S4 Ag1 S1 93.86(4) . . ?
S2 Ag2 Ag2 81.89(3) 2_566 2_566 ?
S3 Ag2 Ag2 71.56(3) . 2_566 ?
S3 Ag2 S2 94.75(4) . 2_566 ?
S4 Ag2 Ag2 113.30(3) . 2_566 ?
S4 Ag2 S2 126.83(4) . 2_566 ?
S4 Ag2 S3 138.28(4) . . ?
N1 C1 N2 106.5(4) . . ?
N1 C1 S1 124.7(4) . . ?
N2 C1 S1 128.8(3) . . ?
C3 C2 H2 126.6 . . ?
C3 C2 N1 106.8(4) . . ?
N1 C2 H2 126.6 . . ?
C2 C3 H3 126.3 . . ?
C2 C3 N2 107.4(4) . . ?
N2 C3 H3 126.3 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
N2 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
N2 C5 C6 112.7(4) . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N4 C6 C5 108.2(3) . . ?
N4 C6 H6A 110.1 . . ?
N4 C6 H6B 110.1 . . ?
N3 C7 N4 106.5(4) . . ?
N3 C7 S2 128.5(3) . . ?
N4 C7 S2 124.9(3) . . ?
C9 C8 H8 126.2 . . ?
C9 C8 N3 107.7(4) . . ?
N3 C8 H8 126.2 . . ?
C8 C9 H9 126.4 . . ?
C8 C9 N4 107.3(4) . . ?
N4 C9 H9 126.4 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
N5 C11 N6 106.7(4) . . ?
N5 C11 S3 125.7(4) . . ?
N6 C11 S3 127.6(4) . . ?
C13 C12 H12 126.7 . . ?
C13 C12 N5 106.5(4) . . ?
N5 C12 H12 126.7 . . ?
C12 C13 H13 125.9 . . ?
C12 C13 N6 108.2(4) . . ?
N6 C13 H13 125.9 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
N6 C15 H15A 110.0 . . ?
N6 C15 H15B 110.0 . . ?
N6 C15 C16 108.3(4) . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N8 C16 C15 112.8(4) . . ?
N8 C16 H16A 109.0 . . ?
N8 C16 H16B 109.0 . . ?
N7 C17 N8 106.1(4) . . ?
N7 C17 S4 124.1(3) . . ?
N8 C17 S4 129.7(4) . . ?
C19 C18 H18 125.8 . . ?
C19 C18 N7 108.4(4) . . ?
N7 C18 H18 125.8 . . ?
C18 C19 H19 126.6 . . ?
C18 C19 N8 106.9(4) . . ?
N8 C19 H19 126.6 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
C1 N1 C2 109.8(4) . . ?
C1 N1 C4 125.3(4) . . ?
C2 N1 C4 124.7(4) . . ?
C1 N2 C3 109.5(4) . . ?
C1 N2 C5 125.3(4) . . ?
C3 N2 C5 125.2(4) . . ?
C7 N3 C8 109.6(4) . . ?
C7 N3 C10 124.8(4) . . ?
C8 N3 C10 125.6(4) . . ?
C7 N4 C6 125.0(4) . . ?
C7 N4 C9 108.9(4) . . ?
C9 N4 C6 125.4(4) . . ?
C11 N5 C12 110.4(4) . . ?
C11 N5 C14 125.6(4) . . ?
C12 N5 C14 123.9(4) . . ?
C11 N6 C13 108.1(4) . . ?
C11 N6 C15 127.3(4) . . ?
C13 N6 C15 124.2(4) . . ?
C17 N7 C18 109.0(4) . . ?
C17 N7 C20 124.6(4) . . ?
C18 N7 C20 126.4(4) . . ?
C17 N8 C16 125.1(4) . . ?
C17 N8 C19 109.6(4) . . ?
C19 N8 C16 125.3(4) . . ?
Ag1 S1 Ag1 87.56(3) 2_666 . ?
C1 S1 Ag1 101.85(15) . 2_666 ?
C1 S1 Ag1 117.19(16) . . ?
Ag1 S2 Ag2 101.38(4) . 2_566 ?
C7 S2 Ag1 103.33(15) . . ?
C7 S2 Ag2 117.91(15) . 2_566 ?
C11 S3 Ag2 112.55(16) . . ?
Ag2 S4 Ag1 95.05(4) . . ?
C17 S4 Ag1 106.51(15) . . ?
C17 S4 Ag2 112.13(15) . . ?
F2 B1 F1 109.1(4) . . ?
F2 B1 F3 110.7(4) . . ?
F2 B1 F4 110.6(4) . . ?
F3 B1 F1 107.7(4) . . ?
F3 B1 F4 108.4(4) . . ?
F4 B1 F1 110.3(4) . . ?
F5 B2 F6 101.4(4) . . ?
F5 B2 F8 107.8(4) . . ?
F7 B2 F5 120.3(6) . . ?
F7 B2 F6 106.8(5) . . ?
F7 B2 F8 116.7(6) . . ?
F8 B2 F6 100.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 N2 C1 0.1(5) . . . . ?
C2 C3 N2 C5 -177.6(4) . . . . ?
C3 C2 N1 C1 1.0(5) . . . . ?
C3 C2 N1 C4 176.5(4) . . . . ?
C5 C6 N4 C7 97.0(5) . . . . ?
C5 C6 N4 C9 -72.4(5) . . . . ?
C6 C5 N2 C1 111.4(5) . . . . ?
C6 C5 N2 C3 -71.2(5) . . . . ?
C8 C9 N4 C6 170.9(4) . . . . ?
C8 C9 N4 C7 0.0(5) . . . . ?
C9 C8 N3 C7 -1.4(6) . . . . ?
C9 C8 N3 C10 178.7(5) . . . . ?
C12 C13 N6 C11 0.2(5) . . . . ?
C12 C13 N6 C15 174.0(4) . . . . ?
C13 C12 N5 C11 -0.6(5) . . . . ?
C13 C12 N5 C14 -177.3(4) . . . . ?
C15 C16 N8 C17 97.8(5) . . . . ?
C15 C16 N8 C19 -82.0(5) . . . . ?
C16 C15 N6 C11 105.4(5) . . . . ?
C16 C15 N6 C13 -67.2(5) . . . . ?
C18 C19 N8 C16 -178.9(4) . . . . ?
C18 C19 N8 C17 1.3(5) . . . . ?
C19 C18 N7 C17 0.8(5) . . . . ?
C19 C18 N7 C20 -177.4(4) . . . . ?
N1 C1 N2 C3 0.6(5) . . . . ?
N1 C1 N2 C5 178.2(4) . . . . ?
N1 C1 S1 Ag1 -118.7(4) . . . 2_666 ?
N1 C1 S1 Ag1 147.9(3) . . . . ?
N1 C2 C3 N2 -0.7(5) . . . . ?
N2 C1 N1 C2 -1.0(5) . . . . ?
N2 C1 N1 C4 -176.4(4) . . . . ?
N2 C1 S1 Ag1 58.5(4) . . . 2_666 ?
N2 C1 S1 Ag1 -34.9(5) . . . . ?
N2 C5 C6 N4 -169.6(4) . . . . ?
N3 C7 N4 C6 -171.8(4) . . . . ?
N3 C7 N4 C9 -0.9(5) . . . . ?
N3 C7 S2 Ag1 104.4(4) . . . . ?
N3 C7 S2 Ag2 -6.4(5) . . . 2_566 ?
N3 C8 C9 N4 0.8(6) . . . . ?
N4 C7 N3 C8 1.4(5) . . . . ?
N4 C7 N3 C10 -178.7(4) . . . . ?
N4 C7 S2 Ag1 -77.1(4) . . . . ?
N4 C7 S2 Ag2 172.1(3) . . . 2_566 ?
N5 C11 N6 C13 -0.5(5) . . . . ?
N5 C11 N6 C15 -174.1(4) . . . . ?
N5 C11 S3 Ag2 129.1(4) . . . . ?
N5 C12 C13 N6 0.3(5) . . . . ?
N6 C11 N5 C12 0.7(5) . . . . ?
N6 C11 N5 C14 177.4(4) . . . . ?
N6 C11 S3 Ag2 -51.5(4) . . . . ?
N6 C15 C16 N8 -165.7(3) . . . . ?
N7 C17 N8 C16 179.4(4) . . . . ?
N7 C17 N8 C19 -0.8(5) . . . . ?
N7 C17 S4 Ag1 -129.1(4) . . . . ?
N7 C17 S4 Ag2 128.2(3) . . . . ?
N7 C18 C19 N8 -1.2(5) . . . . ?
N8 C17 N7 C18 0.0(5) . . . . ?
N8 C17 N7 C20 178.2(4) . . . . ?
N8 C17 S4 Ag1 46.6(4) . . . . ?
N8 C17 S4 Ag2 -56.1(4) . . . . ?
S1 C1 N1 C2 176.7(3) . . . . ?
S1 C1 N1 C4 1.3(6) . . . . ?
S1 C1 N2 C3 -177.0(3) . . . . ?
S1 C1 N2 C5 0.7(7) . . . . ?
S2 C7 N3 C8 -179.9(4) . . . . ?
S2 C7 N3 C10 0.1(7) . . . . ?
S2 C7 N4 C6 9.4(6) . . . . ?
S2 C7 N4 C9 -179.6(4) . . . . ?
S3 C11 N5 C12 -179.8(3) . . . . ?
S3 C11 N5 C14 -3.1(6) . . . . ?
S3 C11 N6 C13 180.0(3) . . . . ?
S3 C11 N6 C15 6.4(7) . . . . ?
S4 C17 N7 C18 176.5(3) . . . . ?
S4 C17 N7 C20 -5.3(6) . . . . ?
S4 C17 N8 C16 3.1(7) . . . . ?
S4 C17 N8 C19 -177.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.138 0.079 0.900 11.7 1.9 ?
2 0.000 0.500 0.000 75.0 34.6 ?
3 -0.138 0.921 0.100 11.7 1.9 ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-08-23
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.192
_oxdiff_exptl_absorpt_empirical_full_min 0.834
####################################################################### 
# 
# 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_xv687
_database_code_depnum_ccdc_archive 'CCDC 1995004'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU Muenchen
Germany
;

_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;

_chemical_name_common            AB160
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.040 #?# in millimeters
_exptl_crystal_size_mid          0.030 #?# in millimeters
_exptl_crystal_size_min          0.010 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      102.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   10.0969(5)
_cell_length_b                   18.6753(8)
_cell_length_c                   7.9739(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.2640(10)
_cell_angle_gamma                90
_cell_volume                     1502.41(11)
_cell_measurement_temperature    102.(2) #?# in K
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.7794
_cell_measurement_theta_max      27.4773
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.98
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'

_diffrn_reflns_number            3412 #xl
_diffrn_reflns_av_R_equivalents  0.0565 #xl
_diffrn_reflns_av_unetI/netI     0.0305 #xl
_diffrn_reflns_limit_h_min       0 #xl
_diffrn_reflns_limit_h_max       13 #xl
_diffrn_reflns_limit_k_min       -24 #xl
_diffrn_reflns_limit_k_max       0 #xl
_diffrn_reflns_limit_l_min       -10 #xl
_diffrn_reflns_limit_l_max       10 #xl
_diffrn_reflns_theta_min         3.361 #xl
_diffrn_reflns_theta_max         27.484 #xl
_diffrn_measured_fraction_theta_max 0.991 #xl
_diffrn_reflns_theta_full        25.242 #xl
_diffrn_measured_fraction_theta_full 0.998 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.991 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.998 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.991 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.998 #xl

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             3412 #xl
_reflns_number_gt                3167 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+4.4384P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         3412 #xl
_refine_ls_number_parameters     202 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.0361 #xl
_refine_ls_R_factor_gt           0.0318 #xl
_refine_ls_wR_factor_ref         0.0751 #xl
_refine_ls_wR_factor_gt          0.0723 #xl
_refine_ls_goodness_of_fit_ref   1.113 #xl
_refine_ls_restrained_S_all      1.113 #xl
_refine_ls_shift/su_max          0.001 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.799 #xl
_refine_diff_density_min         -0.615 #xl
_refine_diff_density_rms         0.115 #xl

_refine_special_details          
;

Refined as a 2-component twin. BASF refined to 0.44. Second domain through
rotation around (100).
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'

_computing_publication_material  ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3168(4) 0.39713(19) 0.3112(4) 0.0127(7) Uani 1 1 d . . . . .
C2 C 0.0885(4) 0.4476(2) 0.3247(5) 0.0181(8) Uani 1 1 d . . . . .
H2A H 0.046825 0.489877 0.272636 0.027 Uiso 1 1 calc R U . . .
H2B H 0.065807 0.445052 0.442940 0.027 Uiso 1 1 calc R U . . .
H2C H 0.056428 0.404393 0.266203 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3016(4) 0.5162(2) 0.3083(5) 0.0167(8) Uani 1 1 d . . . . .
H3 H 0.264853 0.562990 0.308517 0.020 Uiso 1 1 calc R U . . .
C4 C 0.4311(4) 0.49969(19) 0.3029(5) 0.0147(7) Uani 1 1 d . . . . .
H4 H 0.502781 0.532491 0.298213 0.018 Uiso 1 1 calc R U . . .
C5 C 0.5636(4) 0.3868(2) 0.2896(5) 0.0143(7) Uani 1 1 d . . . . .
H5A H 0.555666 0.338668 0.340203 0.017 Uiso 1 1 calc R U . . .
H5AB H 0.636235 0.412612 0.350845 0.017 Uiso 1 1 calc R U . . .
C6 C 0.5960(4) 0.3796(2) 0.1052(5) 0.0156(7) Uani 1 1 d . . . . .
H6A H 0.522724 0.354343 0.043720 0.019 Uiso 1 1 calc R U . . .
H6AB H 0.605002 0.427717 0.055046 0.019 Uiso 1 1 calc R U . . .
C7 C 0.7322(4) 0.26767(19) 0.1057(5) 0.0153(7) Uani 1 1 d . . . . .
C8 C 0.8363(4) 0.3689(2) 0.0363(5) 0.0184(8) Uani 1 1 d . . . . .
H8 H 0.852828 0.418086 0.015237 0.022 Uiso 1 1 calc R U . . .
C9 C 0.9227(4) 0.3149(2) 0.0206(5) 0.0213(9) Uani 1 1 d . . . . .
H9 H 1.011605 0.318723 -0.013308 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9137(4) 0.1807(2) 0.0551(6) 0.0266(9) Uani 1 1 d . . . . .
H10A H 1.006407 0.183720 0.023873 0.040 Uiso 1 1 calc R U . . .
H10B H 0.863205 0.152476 -0.029075 0.040 Uiso 1 1 calc R U . . .
H10C H 0.908926 0.157590 0.165017 0.040 Uiso 1 1 calc R U . . .
Ag1 Ag 0.38295(3) 0.26225(2) 0.58335(4) 0.01918(8) Uani 1 1 d . . . . .
Cl1 Cl 0.22010(9) 0.42515(5) 0.82794(12) 0.01782(18) Uani 1 1 d . . . . .
N1 N 0.2319(3) 0.45253(16) 0.3134(4) 0.0143(6) Uani 1 1 d . . . . .
N2 N 0.4398(3) 0.42583(16) 0.3055(4) 0.0132(6) Uani 1 1 d . . . . .
N3 N 0.7187(3) 0.33980(16) 0.0890(4) 0.0150(6) Uani 1 1 d . . . . .
N4 N 0.8578(3) 0.25250(17) 0.0631(4) 0.0180(7) Uani 1 1 d . . . . .
S1 S 0.27137(9) 0.30813(5) 0.31686(12) 0.01423(18) Uani 1 1 d . . . . .
S2 S 0.62162(10) 0.20710(5) 0.17738(12) 0.01640(18) Uani 1 1 d . . . . .
O1 O 0.1086(4) 0.44356(18) 0.9287(5) 0.0389(8) Uani 1 1 d . . . . .
O2 O 0.2287(4) 0.4753(2) 0.6931(4) 0.0388(9) Uani 1 1 d . . . . .
O3 O 0.3372(4) 0.4300(3) 0.9317(5) 0.0544(12) Uani 1 1 d . . . . .
O4 O 0.1988(5) 0.3549(2) 0.7662(7) 0.0694(15) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.344(5) . ?
C1 N2 1.355(5) . ?
C1 S1 1.725(4) . ?
C2 N1 1.457(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.345(5) . ?
C3 N1 1.383(5) . ?
C3 H3 0.9500 . ?
C4 N2 1.382(5) . ?
C4 H4 0.9500 . ?
C5 N2 1.457(4) . ?
C5 C6 1.525(5) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 N3 1.454(5) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 N4 1.356(5) . ?
C7 N3 1.360(5) . ?
C7 S2 1.704(4) . ?
C8 C9 1.343(6) . ?
C8 N3 1.386(5) . ?
C8 H8 0.9500 . ?
C9 N4 1.385(5) . ?
C9 H9 0.9500 . ?
C10 N4 1.457(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Ag1 S1 2.5159(10) . ?
Ag1 S2 2.5602(11) 4_566 ?
Ag1 S1 2.5749(10) 4_566 ?
Cl1 O4 1.415(4) . ?
Cl1 O3 1.419(4) . ?
Cl1 O2 1.431(3) . ?
Cl1 O1 1.450(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.4(3) . . ?
N1 C1 S1 124.8(3) . . ?
N2 C1 S1 128.8(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 107.5(3) . . ?
C4 C3 H3 126.2 . . ?
N1 C3 H3 126.2 . . ?
C3 C4 N2 106.8(3) . . ?
C3 C4 H4 126.6 . . ?
N2 C4 H4 126.6 . . ?
N2 C5 C6 110.2(3) . . ?
N2 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N2 C5 H5AB 109.6 . . ?
C6 C5 H5AB 109.6 . . ?
H5A C5 H5AB 108.1 . . ?
N3 C6 C5 110.3(3) . . ?
N3 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N3 C6 H6AB 109.6 . . ?
C5 C6 H6AB 109.6 . . ?
H6A C6 H6AB 108.1 . . ?
N4 C7 N3 105.9(3) . . ?
N4 C7 S2 125.3(3) . . ?
N3 C7 S2 128.7(3) . . ?
C9 C8 N3 107.6(3) . . ?
C9 C8 H8 126.2 . . ?
N3 C8 H8 126.2 . . ?
C8 C9 N4 107.1(3) . . ?
C8 C9 H9 126.5 . . ?
N4 C9 H9 126.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S1 Ag1 S2 123.79(3) . 4_566 ?
S1 Ag1 S1 126.19(4) . 4_566 ?
S2 Ag1 S1 109.64(3) 4_566 4_566 ?
O4 Cl1 O3 112.0(3) . . ?
O4 Cl1 O2 111.0(3) . . ?
O3 Cl1 O2 108.8(2) . . ?
O4 Cl1 O1 107.5(3) . . ?
O3 Cl1 O1 108.0(2) . . ?
O2 Cl1 O1 109.4(2) . . ?
C1 N1 C3 109.6(3) . . ?
C1 N1 C2 126.0(3) . . ?
C3 N1 C2 124.4(3) . . ?
C1 N2 C4 109.7(3) . . ?
C1 N2 C5 126.6(3) . . ?
C4 N2 C5 123.5(3) . . ?
C7 N3 C8 109.5(3) . . ?
C7 N3 C6 125.4(3) . . ?
C8 N3 C6 124.8(3) . . ?
C7 N4 C9 110.0(3) . . ?
C7 N4 C10 124.8(3) . . ?
C9 N4 C10 125.1(3) . . ?
C1 S1 Ag1 103.87(12) . . ?
C1 S1 Ag1 110.39(12) . 4_565 ?
Ag1 S1 Ag1 104.05(3) . 4_565 ?
C7 S2 Ag1 112.03(13) . 4_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 N2 -0.2(4) . . . . ?
N2 C5 C6 N3 -179.3(3) . . . . ?
N3 C8 C9 N4 0.2(5) . . . . ?
N2 C1 N1 C3 0.3(4) . . . . ?
S1 C1 N1 C3 179.7(3) . . . . ?
N2 C1 N1 C2 -177.9(3) . . . . ?
S1 C1 N1 C2 1.5(5) . . . . ?
C4 C3 N1 C1 0.0(4) . . . . ?
C4 C3 N1 C2 178.2(3) . . . . ?
N1 C1 N2 C4 -0.4(4) . . . . ?
S1 C1 N2 C4 -179.8(3) . . . . ?
N1 C1 N2 C5 -175.5(3) . . . . ?
S1 C1 N2 C5 5.2(6) . . . . ?
C3 C4 N2 C1 0.4(4) . . . . ?
C3 C4 N2 C5 175.6(3) . . . . ?
C6 C5 N2 C1 91.7(4) . . . . ?
C6 C5 N2 C4 -82.6(4) . . . . ?
N4 C7 N3 C8 -0.2(4) . . . . ?
S2 C7 N3 C8 176.1(3) . . . . ?
N4 C7 N3 C6 173.5(3) . . . . ?
S2 C7 N3 C6 -10.3(6) . . . . ?
C9 C8 N3 C7 0.0(5) . . . . ?
C9 C8 N3 C6 -173.7(3) . . . . ?
C5 C6 N3 C7 76.1(5) . . . . ?
C5 C6 N3 C8 -111.2(4) . . . . ?
N3 C7 N4 C9 0.3(4) . . . . ?
S2 C7 N4 C9 -176.1(3) . . . . ?
N3 C7 N4 C10 -176.8(4) . . . . ?
S2 C7 N4 C10 6.8(6) . . . . ?
C8 C9 N4 C7 -0.3(5) . . . . ?
C8 C9 N4 C10 176.8(4) . . . . ?
N1 C1 S1 Ag1 -118.4(3) . . . . ?
N2 C1 S1 Ag1 60.9(3) . . . . ?
N1 C1 S1 Ag1 130.6(3) . . . 4_565 ?
N2 C1 S1 Ag1 -50.1(4) . . . 4_565 ?
N4 C7 S2 Ag1 -147.1(3) . . . 4_565 ?
N3 C7 S2 Ag1 37.3(4) . . . 4_565 ?

_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.
;

_audit_block_code                Ag_C10H14N4S2_ClO4_xv687_beheshti
_audit_creation_method           'APEX3 v2018.7-2'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H14 Ag N4 S2, Cl O4'
_chemical_formula_sum            'C10 H14 Ag Cl N4 O4 S2'
_chemical_formula_weight         461.69 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    2.041
_exptl_crystal_F_000             920 #?# check!

####################################################################### 
# 
# 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_2017_08_21_dt_bp50_n
_database_code_depnum_ccdc_archive 'CCDC 1943177'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;Biological and Chemical Research Centre, Chemistry Department, University of Warsaw, Zwirki i Wigury
Poland
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2017-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C10 H14 Ag2 N5 O3 S2, N O3'
_chemical_formula_sum            'C10 H14 Ag2 N6 O6 S2'
_chemical_formula_weight         594.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0332(6)
_cell_length_b                   6.5856(4)
_cell_length_c                   22.1176(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.280(5)
_cell_angle_gamma                90.00
_cell_volume                     1712.62(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.8930
_cell_measurement_theta_min      6.9890
_exptl_absorpt_coefficient_mu    21.046
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10373
_diffrn_reflns_theta_full        67.06
_diffrn_reflns_theta_max         67.06
_diffrn_reflns_theta_min         3.88
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0911359000
_diffrn_orient_matrix_UB_12      -0.1249537000
_diffrn_orient_matrix_UB_13      -0.0228702000
_diffrn_orient_matrix_UB_21      -0.0709773000
_diffrn_orient_matrix_UB_22      0.0111719000
_diffrn_orient_matrix_UB_23      -0.0666113000
_diffrn_orient_matrix_UB_31      0.0616637000
_diffrn_orient_matrix_UB_32      0.1976675000
_diffrn_orient_matrix_UB_33      -0.0108338000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_number_gt                2617
_reflns_number_total             3063
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.714
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.311
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1263P)²+11.5118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2055
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ag1 Ag 0.71150(6) 0.60985(13) 0.79604(3) 0.0373(3) Uani 1 d . . .
Ag2 Ag 0.85473(6) 0.51090(13) 0.65239(3) 0.0372(3) Uani 1 d . . .
C1 C 0.4527(8) 0.6761(15) 0.8503(4) 0.0296(18) Uani 1 d . . .
C2 C 0.2689(9) 0.7263(16) 0.8506(5) 0.034(2) Uani 1 d . . .
H2 H 0.2027 0.7521 0.8646 0.040 Uiso 1 calc . . R
C3 C 0.2773(9) 0.6874(16) 0.7919(4) 0.0317(19) Uani 1 d . . .
H3 H 0.2172 0.6832 0.7577 0.038 Uiso 1 calc . . R
C4 C 0.4072(9) 0.7481(19) 0.9538(4) 0.038(2) Uani 1 d . . .
H4A H 0.3638 0.8590 0.9649 0.057 Uiso 1 calc . . GR
H4B H 0.4869 0.7773 0.9669 0.057 Uiso 1 calc . . GR
H4C H 0.3896 0.6262 0.9736 0.057 Uiso 1 calc . . GR
C5 C 0.4311(9) 0.6126(16) 0.7354(5) 0.033(2) Uani 1 d . . .
H5A H 0.3740 0.5384 0.7061 0.040 Uiso 1 calc . . R
H5B H 0.4989 0.5290 0.7457 0.040 Uiso 1 calc . . R
C6 C 0.4587(8) 0.8109(16) 0.7062(4) 0.0303(19) Uani 1 d . . .
H6A H 0.3935 0.9006 0.7011 0.036 Uiso 1 calc . . R
H6B H 0.5218 0.8766 0.7339 0.036 Uiso 1 calc . . R
C7 C 0.5929(9) 0.7491(15) 0.6351(4) 0.0300(19) Uani 1 d . . .
C8 C 0.4676(9) 0.7628(17) 0.5448(5) 0.037(2) Uani 1 d . . .
H8 H 0.4373 0.7618 0.5025 0.044 Uiso 1 calc . . R
C9 C 0.4098(8) 0.7874(16) 0.5896(4) 0.031(2) Uani 1 d . . .
H9 H 0.3317 0.8063 0.5841 0.037 Uiso 1 calc . . R
C10 C 0.6726(10) 0.7176(19) 0.5403(4) 0.039(2) Uani 1 d . . .
H10A H 0.7327 0.8099 0.5577 0.058 Uiso 1 calc . . GR
H10B H 0.6457 0.7477 0.4972 0.058 Uiso 1 calc . . GR
H10C H 0.7008 0.5809 0.5448 0.058 Uiso 1 calc . . GR
N1 N 0.3788(8) 0.7202(14) 0.8859(4) 0.0328(17) Uani 1 d . . .
N2 N 0.3888(7) 0.6553(13) 0.7915(4) 0.0302(16) Uani 1 d . . .
N3 N 0.5792(7) 0.7397(14) 0.5727(4) 0.0311(17) Uani 1 d . . .
N4 N 0.4882(7) 0.7796(13) 0.6464(3) 0.0276(16) Uani 1 d . . .
N5 N 0.9426(7) 0.7515(13) 0.8673(4) 0.0303(17) Uani 1 d . . .
N6 N 1.0707(8) 0.6890(15) 0.6345(4) 0.0362(19) Uani 1 d . . .
O1 O 0.8674(7) 0.7173(13) 0.8967(3) 0.0390(17) Uani 1 d . . .
O2 O 0.9216(7) 0.7289(13) 0.8094(3) 0.0402(17) Uani 1 d . . .
O3 O 1.0375(7) 0.8179(14) 0.8945(4) 0.0420(17) Uani 1 d . . .
O4 O 1.0496(6) 0.6474(13) 0.6870(3) 0.0375(16) Uani 1 d . . .
O5 O 0.9929(7) 0.6793(14) 0.5870(3) 0.0441(18) Uani 1 d . . .
O6 O 1.1687(8) 0.7400(14) 0.6315(4) 0.049(2) Uani 1 d . . .
S1 S 0.5973(2) 0.6604(4) 0.87719(11) 0.0341(5) Uani 1 d . . .
S2 S 0.71835(19) 0.7329(4) 0.68899(10) 0.0308(5) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.0494(11) 2_656 ?
Ag1 S1 2.504(2) . ?
Ag1 S2 2.620(3) 2_646 ?
Ag1 S2 2.520(2) . ?
Ag2 Ag1 3.0494(12) 2_646 ?
Ag2 O4 2.476(8) . ?
Ag2 S1 2.500(3) 2_646 ?
Ag2 S2 2.460(2) . ?
C1 N1 1.339(13) . ?
C1 N2 1.370(13) . ?
C1 S1 1.719(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.348(14) . ?
C2 N1 1.385(14) . ?
C3 H3 0.9300 . ?
C3 N2 1.360(14) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N1 1.479(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.524(15) . ?
C5 N2 1.465(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N4 1.455(11) . ?
C7 N3 1.355(12) . ?
C7 N4 1.351(13) . ?
C7 S2 1.716(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.335(15) . ?
C8 N3 1.362(14) . ?
C9 H9 0.9300 . ?
C9 N4 1.404(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N3 1.463(13) . ?
N5 O1 1.242(12) . ?
N5 O2 1.260(11) . ?
N5 O3 1.251(13) . ?
N6 O4 1.271(12) . ?
N6 O5 1.251(13) . ?
N6 O6 1.240(13) . ?
S1 Ag2 2.500(3) 2_656 ?
S2 Ag1 2.620(3) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ag1 Ag2 52.40(7) . 2_656 ?
S1 Ag1 S2 104.26(8) . 2_646 ?
S1 Ag1 S2 139.76(9) . . ?
S2 Ag1 Ag2 151.17(6) 2_646 2_656 ?
S2 Ag1 Ag2 97.84(6) . 2_656 ?
S2 Ag1 S2 110.45(7) . 2_646 ?
O4 Ag2 Ag1 120.30(19) . 2_646 ?
O4 Ag2 S1 99.2(2) . 2_646 ?
S1 Ag2 Ag1 52.50(6) 2_646 2_646 ?
S2 Ag2 Ag1 98.39(6) . 2_646 ?
S2 Ag2 O4 109.7(2) . . ?
S2 Ag2 S1 147.36(9) . 2_646 ?
N1 C1 N2 105.7(8) . . ?
N1 C1 S1 124.1(8) . . ?
N2 C1 S1 130.2(8) . . ?
C3 C2 H2 126.9 . . ?
C3 C2 N1 106.2(9) . . ?
N1 C2 H2 126.9 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 N2 108.2(9) . . ?
N2 C3 H3 125.9 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
N2 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
N2 C5 C6 109.9(8) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N4 C6 C5 112.4(8) . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
N3 C7 S2 127.1(8) . . ?
N4 C7 N3 106.2(8) . . ?
N4 C7 S2 126.7(7) . . ?
C9 C8 H8 126.4 . . ?
C9 C8 N3 107.3(9) . . ?
N3 C8 H8 126.4 . . ?
C8 C9 H9 126.2 . . ?
C8 C9 N4 107.6(9) . . ?
N4 C9 H9 126.2 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
C1 N1 C2 110.4(8) . . ?
C1 N1 C4 125.8(9) . . ?
C2 N1 C4 123.7(9) . . ?
C1 N2 C5 126.7(9) . . ?
C3 N2 C1 109.5(8) . . ?
C3 N2 C5 123.8(8) . . ?
C7 N3 C8 110.5(9) . . ?
C7 N3 C10 124.3(9) . . ?
C8 N3 C10 125.1(9) . . ?
C7 N4 C6 127.4(8) . . ?
C7 N4 C9 108.4(8) . . ?
C9 N4 C6 124.2(8) . . ?
O1 N5 O2 120.0(9) . . ?
O1 N5 O3 120.3(8) . . ?
O3 N5 O2 119.6(9) . . ?
O5 N6 O4 119.8(9) . . ?
O6 N6 O4 118.9(9) . . ?
O6 N6 O5 121.3(10) . . ?
N6 O4 Ag2 99.0(6) . . ?
Ag2 S1 Ag1 75.09(7) 2_656 . ?
C1 S1 Ag1 115.4(3) . . ?
C1 S1 Ag2 97.3(4) . 2_656 ?
Ag1 S2 Ag1 105.06(8) . 2_656 ?
Ag2 S2 Ag1 112.65(9) . 2_656 ?
Ag2 S2 Ag1 105.99(9) . . ?
C7 S2 Ag1 118.2(3) . . ?
C7 S2 Ag1 103.9(4) . 2_656 ?
C7 S2 Ag2 111.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 Ag2 O4 N6 131.9(6) 2_646 . . . ?
Ag1 Ag2 S2 Ag1 39.54(8) 2_646 . . . ?
Ag1 Ag2 S2 Ag1 153.90(7) 2_646 . . 2_656 ?
Ag1 Ag2 S2 C7 -90.0(4) 2_646 . . . ?
Ag2 Ag1 S1 C1 91.1(4) 2_656 . . . ?
Ag2 Ag1 S2 Ag1 33.20(7) 2_656 . . 2_656 ?
Ag2 Ag1 S2 Ag2 152.67(7) 2_656 . . . ?
Ag2 Ag1 S2 C7 -82.1(4) 2_656 . . . ?
C2 C3 N2 C1 -0.7(12) . . . . ?
C2 C3 N2 C5 -178.7(9) . . . . ?
C3 C2 N1 C1 -0.8(12) . . . . ?
C3 C2 N1 C4 -177.8(10) . . . . ?
C5 C6 N4 C7 -91.3(12) . . . . ?
C5 C6 N4 C9 92.3(11) . . . . ?
C6 C5 N2 C1 -88.7(12) . . . . ?
C6 C5 N2 C3 88.9(11) . . . . ?
C8 C9 N4 C6 176.7(10) . . . . ?
C8 C9 N4 C7 -0.3(12) . . . . ?
C9 C8 N3 C7 0.0(13) . . . . ?
C9 C8 N3 C10 -177.1(10) . . . . ?
N1 C1 N2 C3 0.2(11) . . . . ?
N1 C1 N2 C5 178.1(9) . . . . ?
N1 C1 S1 Ag1 -174.1(8) . . . . ?
N1 C1 S1 Ag2 -97.1(9) . . . 2_656 ?
N1 C2 C3 N2 0.9(12) . . . . ?
N2 C1 N1 C2 0.4(12) . . . . ?
N2 C1 N1 C4 177.3(10) . . . . ?
N2 C1 S1 Ag1 3.7(11) . . . . ?
N2 C1 S1 Ag2 80.6(10) . . . 2_656 ?
N2 C5 C6 N4 -173.1(8) . . . . ?
N3 C7 N4 C6 -176.5(9) . . . . ?
N3 C7 N4 C9 0.3(12) . . . . ?
N3 C7 S2 Ag1 -154.6(8) . . . . ?
N3 C7 S2 Ag1 89.5(10) . . . 2_656 ?
N3 C7 S2 Ag2 -31.8(11) . . . . ?
N3 C8 C9 N4 0.1(13) . . . . ?
N4 C7 N3 C8 -0.2(12) . . . . ?
N4 C7 N3 C10 177.0(10) . . . . ?
N4 C7 S2 Ag1 27.4(11) . . . . ?
N4 C7 S2 Ag1 -88.6(10) . . . 2_656 ?
N4 C7 S2 Ag2 150.1(8) . . . . ?
O4 Ag2 S2 Ag1 27.4(2) . . . 2_656 ?
O4 Ag2 S2 Ag1 -86.9(2) . . . . ?
O4 Ag2 S2 C7 143.5(4) . . . . ?
O5 N6 O4 Ag2 9.2(11) . . . . ?
O6 N6 O4 Ag2 -171.3(9) . . . . ?
S1 Ag1 S2 Ag1 70.94(14) . . . 2_656 ?
S1 Ag1 S2 Ag2 -169.59(11) . . . . ?
S1 Ag1 S2 C7 -44.4(4) . . . . ?
S1 Ag2 O4 N6 80.1(6) 2_646 . . . ?
S1 Ag2 S2 Ag1 178.34(11) 2_646 . . 2_656 ?
S1 Ag2 S2 Ag1 63.98(17) 2_646 . . . ?
S1 Ag2 S2 C7 -65.6(4) 2_646 . . . ?
S1 C1 N1 C2 178.6(8) . . . . ?
S1 C1 N1 C4 -4.5(16) . . . . ?
S1 C1 N2 C3 -177.9(8) . . . . ?
S1 C1 N2 C5 0.0(16) . . . . ?
S2 Ag1 S1 Ag2 160.94(7) 2_646 . . 2_656 ?
S2 Ag1 S1 Ag2 -49.94(14) . . . 2_656 ?
S2 Ag1 S1 C1 -108.0(4) 2_646 . . . ?
S2 Ag1 S1 C1 41.1(4) . . . . ?
S2 Ag1 S2 Ag1 -141.12(11) 2_646 . . 2_656 ?
S2 Ag1 S2 Ag2 -21.65(9) 2_646 . . . ?
S2 Ag1 S2 C7 103.6(4) 2_646 . . . ?
S2 Ag2 O4 N6 -115.3(6) . . . . ?
S2 C7 N3 C8 -178.6(8) . . . . ?
S2 C7 N3 C10 -1.4(16) . . . . ?
S2 C7 N4 C6 1.9(16) . . . . ?
S2 C7 N4 C9 178.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.258
_oxdiff_exptl_absorpt_empirical_full_min 0.384
####################################################################### 
# 
# 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_2017_08_21_dt_bp51_n
_database_code_depnum_ccdc_archive 'CCDC 1943155'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;Biological and Chemical Research Centre University of Warsaw
Poland
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2017-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H14 Ag2 F6 N4 O6 S4'
_chemical_formula_sum            'C12 H14 Ag2 F6 N4 O6 S4'
_chemical_formula_weight         768.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.7766(5)
_cell_length_b                   10.4029(8)
_cell_length_c                   11.8505(9)
_cell_angle_alpha                86.302(6)
_cell_angle_beta                 81.916(6)
_cell_angle_gamma                86.791(6)
_cell_volume                     1067.79(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.9670
_cell_measurement_theta_min      3.7660
_exptl_absorpt_coefficient_mu    19.268
_exptl_absorpt_correction_T_max  0.366
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6682
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.77
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0427946000
_diffrn_orient_matrix_UB_12      0.0905260000
_diffrn_orient_matrix_UB_13      0.0986429000
_diffrn_orient_matrix_UB_21      -0.1714711000
_diffrn_orient_matrix_UB_22      -0.0262903000
_diffrn_orient_matrix_UB_23      0.0024296000
_diffrn_orient_matrix_UB_31      0.0164220000
_diffrn_orient_matrix_UB_32      -0.1148295000
_diffrn_orient_matrix_UB_33      0.0869562000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_number_gt                3205
_reflns_number_total             3817
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0543P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ag1 Ag 0.57480(4) 0.37837(3) 0.59025(3) 0.01790(12) Uani 1 d . . .
Ag2 Ag 1.06024(4) 0.36510(4) 0.58075(3) 0.01940(12) Uani 1 d . . .
C1 C 0.6404(6) 0.7282(5) 0.6174(4) 0.0149(10) Uani 1 d . . .
C2 C 0.5983(6) 0.9209(5) 0.6923(4) 0.0183(11) Uani 1 d . . .
H2 H 0.5883 1.0098 0.6984 0.022 Uiso 1 calc . . R
C3 C 0.5764(6) 0.8303(5) 0.7790(4) 0.0165(10) Uani 1 d . . .
H3 H 0.5481 0.8449 0.8559 0.020 Uiso 1 calc . . R
C4 C 0.6810(7) 0.9165(5) 0.4787(4) 0.0210(11) Uani 1 d . . .
H4A H 0.7899 0.9033 0.4563 0.031 Uiso 1 calc . . GR
H4B H 0.6545 1.0073 0.4790 0.031 Uiso 1 calc . . GR
H4C H 0.6266 0.8780 0.4256 0.031 Uiso 1 calc . . GR
C5 C 0.6033(6) 0.5872(5) 0.7986(4) 0.0160(10) Uani 1 d . . .
H5A H 0.5527 0.5243 0.7617 0.019 Uiso 1 calc . . R
H5B H 0.5475 0.5973 0.8744 0.019 Uiso 1 calc . . R
C6 C 0.7709(6) 0.5408(5) 0.8068(5) 0.0171(10) Uani 1 d . . .
H6A H 0.8277 0.5368 0.7306 0.020 Uiso 1 calc . . R
H6B H 0.8190 0.6020 0.8473 0.020 Uiso 1 calc . . R
C7 C 0.7971(6) 0.2997(5) 0.8169(4) 0.0142(10) Uani 1 d . . .
C8 C 0.7688(6) 0.2637(5) 1.0051(4) 0.0164(10) Uani 1 d . . .
H8 H 0.7600 0.2207 1.0768 0.020 Uiso 1 calc . . R
C9 C 0.7614(6) 0.3919(5) 0.9834(4) 0.0158(10) Uani 1 d . . .
H9 H 0.7476 0.4543 1.0372 0.019 Uiso 1 calc . . R
C10 C 0.8065(6) 0.0681(5) 0.8895(5) 0.0190(11) Uani 1 d . . .
H10A H 0.8906 0.0322 0.9271 0.028 Uiso 1 calc . . GR
H10B H 0.8258 0.0506 0.8101 0.028 Uiso 1 calc . . GR
H10C H 0.7128 0.0299 0.9238 0.028 Uiso 1 calc . . GR
C11 C 0.1896(7) 0.2451(5) 0.8802(5) 0.0212(11) Uani 1 d . . .
C12 C 0.9349(7) 0.1651(5) 0.3018(5) 0.0216(11) Uani 1 d . . .
F1 F 0.1267(4) 0.2303(4) 0.9899(3) 0.0360(9) Uani 1 d . . .
F2 F 0.1349(4) 0.1541(3) 0.8237(4) 0.0365(9) Uani 1 d . . .
F3 F 0.1367(4) 0.3588(3) 0.8394(3) 0.0317(8) Uani 1 d . . .
F4 F 0.8556(4) 0.0791(3) 0.2586(3) 0.0288(8) Uani 1 d . . .
F5 F 1.0539(4) 0.1967(3) 0.2241(3) 0.0351(9) Uani 1 d . . .
F6 F 0.9918(4) 0.1071(3) 0.3919(3) 0.0320(8) Uani 1 d . . .
N1 N 0.6386(5) 0.8572(4) 0.5925(4) 0.0168(9) Uani 1 d . . .
N2 N 0.6038(5) 0.7111(4) 0.7320(3) 0.0135(8) Uani 1 d . . .
N3 N 0.7920(5) 0.2074(4) 0.9010(4) 0.0150(9) Uani 1 d . . .
N4 N 0.7781(5) 0.4139(4) 0.8664(4) 0.0134(8) Uani 1 d . . .
O1 O 0.4420(5) 0.2395(4) 0.7423(3) 0.0272(9) Uani 1 d . . .
O2 O 0.4332(4) 0.3455(4) 0.9224(3) 0.0249(9) Uani 1 d . . .
O3 O 0.4320(5) 0.1118(4) 0.9221(4) 0.0284(9) Uani 1 d . . .
O4 O 0.7589(5) 0.3574(4) 0.2401(3) 0.0252(9) Uani 1 d . . .
O5 O 0.9154(4) 0.3872(3) 0.3899(3) 0.0201(8) Uani 1 d . . .
O6 O 0.6941(4) 0.2507(3) 0.4278(3) 0.0213(8) Uani 1 d . . .
S1 S 0.67623(14) 0.61048(11) 0.51910(10) 0.0145(2) Uani 1 d . . .
S2 S 0.82155(14) 0.27368(11) 0.67195(10) 0.0160(3) Uani 1 d . . .
S3 S 0.39784(14) 0.23446(12) 0.86592(11) 0.0158(3) Uani 1 d . . .
S4 S 0.81183(14) 0.30673(11) 0.34316(10) 0.0151(3) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.440(4) . ?
Ag1 O6 2.485(4) . ?
Ag1 S1 2.7022(13) 2_666 ?
Ag1 S1 2.6647(12) . ?
Ag1 S2 2.6463(13) . ?
Ag2 S1 2.4640(13) 2_766 ?
Ag2 S2 2.4320(13) . ?
C1 N1 1.355(6) . ?
C1 N2 1.353(7) . ?
C1 S1 1.730(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.350(7) . ?
C2 N1 1.386(7) . ?
C3 H3 0.9300 . ?
C3 N2 1.387(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N1 1.455(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.537(7) . ?
C5 N2 1.468(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N4 1.458(6) . ?
C7 N3 1.336(6) . ?
C7 N4 1.350(6) . ?
C7 S2 1.738(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.341(7) . ?
C8 N3 1.384(7) . ?
C9 H9 0.9300 . ?
C9 N4 1.380(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N3 1.461(6) . ?
C11 F1 1.342(6) . ?
C11 F2 1.341(6) . ?
C11 F3 1.333(6) . ?
C11 S3 1.809(6) . ?
C12 F4 1.333(6) . ?
C12 F5 1.333(6) . ?
C12 F6 1.337(6) . ?
C12 S4 1.828(6) . ?
O1 S3 1.460(4) . ?
O2 S3 1.441(4) . ?
O3 S3 1.437(4) . ?
O4 S4 1.427(4) . ?
O5 S4 1.456(4) . ?
O6 S4 1.454(4) . ?
S1 Ag1 2.7022(13) 2_666 ?
S1 Ag2 2.4640(13) 2_766 ?

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
O1 Ag1 O6 110.90(13) . . ?
O1 Ag1 S1 148.62(10) . . ?
O1 Ag1 S1 89.79(10) . 2_666 ?
O1 Ag1 S2 82.32(10) . . ?
O6 Ag1 S1 100.18(9) . . ?
O6 Ag1 S1 83.96(9) . 2_666 ?
O6 Ag1 S2 79.19(9) . . ?
S1 Ag1 S1 97.90(3) . 2_666 ?
S2 Ag1 S1 99.84(4) . . ?
S2 Ag1 S1 157.37(4) . 2_666 ?
S2 Ag2 S1 162.92(4) . 2_766 ?
N1 C1 S1 125.7(4) . . ?
N2 C1 N1 106.7(4) . . ?
N2 C1 S1 127.6(4) . . ?
C3 C2 H2 126.3 . . ?
C3 C2 N1 107.4(4) . . ?
N1 C2 H2 126.3 . . ?
C2 C3 H3 126.4 . . ?
C2 C3 N2 107.1(5) . . ?
N2 C3 H3 126.4 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
N2 C5 C6 108.5(4) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C6 C5 111.0(4) . . ?
N4 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
N3 C7 N4 107.1(4) . . ?
N3 C7 S2 125.3(4) . . ?
N4 C7 S2 127.6(4) . . ?
C9 C8 H8 126.4 . . ?
C9 C8 N3 107.3(4) . . ?
N3 C8 H8 126.4 . . ?
C8 C9 H9 126.4 . . ?
C8 C9 N4 107.2(4) . . ?
N4 C9 H9 126.4 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
F1 C11 S3 111.4(4) . . ?
F2 C11 F1 107.3(4) . . ?
F2 C11 S3 111.7(4) . . ?
F3 C11 F1 107.3(5) . . ?
F3 C11 F2 107.1(4) . . ?
F3 C11 S3 111.8(4) . . ?
F4 C12 F6 107.6(4) . . ?
F4 C12 S4 110.9(4) . . ?
F5 C12 F4 108.3(4) . . ?
F5 C12 F6 107.5(5) . . ?
F5 C12 S4 111.5(4) . . ?
F6 C12 S4 110.9(4) . . ?
C1 N1 C2 109.3(4) . . ?
C1 N1 C4 124.2(4) . . ?
C2 N1 C4 126.5(4) . . ?
C1 N2 C3 109.5(4) . . ?
C1 N2 C5 126.0(4) . . ?
C3 N2 C5 124.4(4) . . ?
C7 N3 C8 109.3(4) . . ?
C7 N3 C10 127.2(4) . . ?
C8 N3 C10 123.5(4) . . ?
C7 N4 C6 126.0(4) . . ?
C7 N4 C9 109.1(4) . . ?
C9 N4 C6 124.9(4) . . ?
S3 O1 Ag1 139.8(2) . . ?
S4 O6 Ag1 119.5(2) . . ?
Ag1 S1 Ag1 82.10(3) . 2_666 ?
Ag2 S1 Ag1 120.93(5) 2_766 . ?
Ag2 S1 Ag1 123.08(5) 2_766 2_666 ?
C1 S1 Ag1 115.88(17) . . ?
C1 S1 Ag1 105.20(18) . 2_666 ?
C1 S1 Ag2 107.51(17) . 2_766 ?
Ag2 S2 Ag1 113.18(5) . . ?
C7 S2 Ag1 106.93(17) . . ?
C7 S2 Ag2 109.40(17) . . ?
O1 S3 C11 102.6(2) . . ?
O2 S3 C11 103.0(2) . . ?
O2 S3 O1 115.6(2) . . ?
O3 S3 C11 103.8(2) . . ?
O3 S3 O1 114.1(3) . . ?
O3 S3 O2 115.3(2) . . ?
O4 S4 C12 104.7(3) . . ?
O4 S4 O5 115.4(2) . . ?
O4 S4 O6 115.0(2) . . ?
O5 S4 C12 103.1(2) . . ?
O6 S4 C12 102.0(2) . . ?
O6 S4 O5 114.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O1 S3 C11 115.2(4) . . . . ?
Ag1 O1 S3 O2 3.9(5) . . . . ?
Ag1 O1 S3 O3 -133.3(4) . . . . ?
Ag1 O6 S4 C12 147.5(2) . . . . ?
Ag1 O6 S4 O4 -99.9(3) . . . . ?
Ag1 O6 S4 O5 37.0(3) . . . . ?
C2 C3 N2 C1 -0.8(6) . . . . ?
C2 C3 N2 C5 175.3(4) . . . . ?
C3 C2 N1 C1 0.4(6) . . . . ?
C3 C2 N1 C4 -176.5(5) . . . . ?
C5 C6 N4 C7 94.1(6) . . . . ?
C5 C6 N4 C9 -83.6(6) . . . . ?
C6 C5 N2 C1 74.9(6) . . . . ?
C6 C5 N2 C3 -100.5(5) . . . . ?
C8 C9 N4 C6 177.5(4) . . . . ?
C8 C9 N4 C7 -0.6(6) . . . . ?
C9 C8 N3 C7 -0.6(6) . . . . ?
C9 C8 N3 C10 179.9(5) . . . . ?
F1 C11 S3 O1 174.4(4) . . . . ?
F1 C11 S3 O2 -65.2(4) . . . . ?
F1 C11 S3 O3 55.4(4) . . . . ?
F2 C11 S3 O1 54.5(4) . . . . ?
F2 C11 S3 O2 174.9(4) . . . . ?
F2 C11 S3 O3 -64.5(4) . . . . ?
F3 C11 S3 O1 -65.6(4) . . . . ?
F3 C11 S3 O2 54.8(4) . . . . ?
F3 C11 S3 O3 175.4(4) . . . . ?
F4 C12 S4 O4 -60.0(4) . . . . ?
F4 C12 S4 O5 178.8(4) . . . . ?
F4 C12 S4 O6 60.1(4) . . . . ?
F5 C12 S4 O4 60.7(5) . . . . ?
F5 C12 S4 O5 -60.4(4) . . . . ?
F5 C12 S4 O6 -179.1(4) . . . . ?
F6 C12 S4 O4 -179.5(4) . . . . ?
F6 C12 S4 O5 59.4(4) . . . . ?
F6 C12 S4 O6 -59.3(4) . . . . ?
N1 C1 N2 C3 1.0(6) . . . . ?
N1 C1 N2 C5 -175.0(4) . . . . ?
N1 C1 S1 Ag1 -159.2(4) . . . . ?
N1 C1 S1 Ag1 -70.7(5) . . . 2_666 ?
N1 C1 S1 Ag2 62.1(5) . . . 2_766 ?
N1 C2 C3 N2 0.2(6) . . . . ?
N2 C1 N1 C2 -0.8(6) . . . . ?
N2 C1 N1 C4 176.1(5) . . . . ?
N2 C1 S1 Ag1 106.7(5) . . . 2_666 ?
N2 C1 S1 Ag1 18.2(5) . . . . ?
N2 C1 S1 Ag2 -120.5(4) . . . 2_766 ?
N2 C5 C6 N4 -176.5(4) . . . . ?
N3 C7 N4 C6 -177.9(4) . . . . ?
N3 C7 N4 C9 0.2(6) . . . . ?
N3 C7 S2 Ag1 119.8(4) . . . . ?
N3 C7 S2 Ag2 -117.3(4) . . . . ?
N3 C8 C9 N4 0.7(6) . . . . ?
N4 C7 N3 C8 0.3(6) . . . . ?
N4 C7 N3 C10 179.8(5) . . . . ?
N4 C7 S2 Ag1 -59.4(5) . . . . ?
N4 C7 S2 Ag2 63.5(5) . . . . ?
O1 Ag1 O6 S4 -163.4(2) . . . . ?
O1 Ag1 S1 Ag1 -102.73(19) . . . 2_666 ?
O1 Ag1 S1 Ag2 133.26(19) . . . 2_766 ?
O1 Ag1 S1 C1 0.4(3) . . . . ?
O1 Ag1 S2 Ag2 -175.20(11) . . . . ?
O1 Ag1 S2 C7 -54.7(2) . . . . ?
O6 Ag1 O1 S3 152.5(4) . . . . ?
O6 Ag1 S1 Ag1 85.24(9) . . . 2_666 ?
O6 Ag1 S1 Ag2 -38.77(10) . . . 2_766 ?
O6 Ag1 S1 C1 -171.7(2) . . . . ?
O6 Ag1 S2 Ag2 71.71(9) . . . . ?
O6 Ag1 S2 C7 -167.8(2) . . . . ?
S1 Ag1 O1 S3 -19.1(5) . . . . ?
S1 Ag1 O1 S3 -124.0(4) 2_666 . . . ?
S1 Ag1 O6 S4 12.1(2) . . . . ?
S1 Ag1 O6 S4 109.1(2) 2_666 . . . ?
S1 Ag1 S1 Ag1 0.0 2_666 . . 2_666 ?
S1 Ag1 S1 Ag2 -124.01(6) 2_666 . . 2_766 ?
S1 Ag1 S1 C1 103.1(2) 2_666 . . . ?
S1 Ag1 S2 Ag2 114.25(10) 2_666 . . . ?
S1 Ag1 S2 Ag2 -26.88(6) . . . . ?
S1 Ag1 S2 C7 -125.21(19) 2_666 . . . ?
S1 Ag1 S2 C7 93.65(18) . . . . ?
S1 Ag2 S2 Ag1 -127.67(13) 2_766 . . . ?
S1 Ag2 S2 C7 113.2(2) 2_766 . . . ?
S1 C1 N1 C2 177.0(4) . . . . ?
S1 C1 N1 C4 -6.0(7) . . . . ?
S1 C1 N2 C3 -176.8(4) . . . . ?
S1 C1 N2 C5 7.2(8) . . . . ?
S2 Ag1 O1 S3 77.2(4) . . . . ?
S2 Ag1 O6 S4 -86.1(2) . . . . ?
S2 Ag1 S1 Ag1 165.89(4) . . . 2_666 ?
S2 Ag1 S1 Ag2 41.89(6) . . . 2_766 ?
S2 Ag1 S1 C1 -91.0(2) . . . . ?
S2 C7 N3 C8 -179.1(4) . . . . ?
S2 C7 N3 C10 0.4(8) . . . . ?
S2 C7 N4 C6 1.5(8) . . . . ?
S2 C7 N4 C9 179.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.387
_oxdiff_exptl_absorpt_empirical_full_min 0.511
####################################################################### 
# 
# 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_2017_09_07_dt_pb83_n_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1943156'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;Biological and Chemical Research Centre University of Warsaw
Poland
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H42 Ag3 N12 S6, 3(F6 P)'
_chemical_formula_sum            'C30 H42 Ag3 F18 N12 P3 S6'
_chemical_formula_weight         1521.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.5320(15)
_cell_length_b                   11.1150(7)
_cell_length_c                   27.2509(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.442(8)
_cell_angle_gamma                90
_cell_volume                     4939.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.1720
_cell_measurement_theta_min      2.9570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.752
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9140
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035621000
_diffrn_orient_matrix_UB_12      0.1143475000
_diffrn_orient_matrix_UB_13      -0.0315384000
_diffrn_orient_matrix_UB_21      0.0823328000
_diffrn_orient_matrix_UB_22      -0.0417127000
_diffrn_orient_matrix_UB_23      -0.0135315000
_diffrn_orient_matrix_UB_31      -0.0461259000
_diffrn_orient_matrix_UB_32      -0.0662626000
_diffrn_orient_matrix_UB_33      -0.0459111000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5935
_reflns_number_total             9140
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.538
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         9140
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1541P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2273
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.044) H3(0.042) H4A(0.054) H4B(0.054) H4C(0.054) H5A(0.038)
 H5B(0.038) H6A(0.038) H6B(0.038) H8(0.042) H9(0.05) H10A(0.056) H10B(0.056)
 H10C(0.056) H12(0.04) H13(0.037) H14A(0.06) H14B(0.06) H14C(0.06) H15A(0.036)
 H15B(0.036) H16A(0.034) H16B(0.034) H18(0.035) H19(0.036) H20A(0.046)
 H20B(0.046) H20C(0.046) H22(0.042) H23(0.038) H24A(0.055) H24B(0.055)
 H24C(0.055) H25A(0.028) H25B(0.028) H26A(0.032) H26B(0.032) H28(0.03)
 H29(0.032) H30A(0.047) H30B(0.047) H30C(0.047)
 Fixed X: H2(0.6618) H3(0.7834) H4A(0.4743) H4B(0.505) H4C(0.503) H5A(0.8048)
 H5B(0.7265) H6A(0.8072) H6B(0.727) H8(0.9861) H9(0.9466) H10A(0.8058)
 H10B(0.899) H10C(0.8724) H12(0.0576) H13(0.1779) H14A(0.0907) H14B(0.0247)
 H14C(0.0909) H15A(0.3649) H15B(0.3401) H16A(0.3329) H16B(0.2921) H18(0.5294)
 H19(0.3862) H20A(0.6551) H20B(0.657) H20C(0.6434) H22(0.4451) H23(0.5707)
 H24A(0.2831) H24B(0.2898) H24C(0.2704) H25A(0.5368) H25B(0.6058) H26A(0.5578)
 H26B(0.6126) H28(0.8579) H29(0.7663) H30A(0.8391) H30B(0.7614) H30C(0.759)
 Fixed Y: H2(0.7833) H3(0.7357) H4A(0.7548) H4B(0.7505) H4C(0.8732)
 H5A(0.6688) H5B(0.6577) H6A(0.8816) H6B(0.8732) H8(0.7703) H9(0.8242)
 H10A(0.7389) H10B(0.7704) H10C(0.6404) H12(0.6453) H13(0.6594) H14A(0.5146)
 H14B(0.5972) H14C(0.6534) H15A(0.6111) H15B(0.668) H16A(0.4197) H16B(0.4705)
 H18(0.4775) H19(0.5091) H20A(0.4881) H20B(0.4314) H20C(0.349) H22(0.8239)
 H23(0.8265) H24A(0.9585) H24B(0.8441) H24C(0.8301) H25A(0.8766) H25B(0.825)
 H26A(1.07) H26B(1.0247) H28(1.0337) H29(0.9923) H30A(1.0863) H30B(1.1657)
 H30C(1.0274)
 Fixed Z: H2(0.2489) H3(0.3127) H4A(0.3019) H4B(0.2505) H4C(0.2786)
 H5A(0.4046) H5B(0.4302) H6A(0.4176) H6B(0.4414) H8(0.5597) H9(0.4727)
 H10A(0.6216) H10B(0.6363) H10C(0.6181) H12(0.3767) H13(0.3363) H14A(0.492)
 H14B(0.4607) H14C(0.5021) H15A(0.4277) H15B(0.3747) H16A(0.3973) H16B(0.3455)
 H18(0.2763) H19(0.2793) H20A(0.3883) H20B(0.3358) H20C(0.3804) H22(0.768)
 H23(0.7362) H24A(0.6952) H24B(0.7293) H24C(0.6713) H25A(0.6002) H25B(0.6414)
 H26A(0.6304) H26B(0.6794) H28(0.6184) H29(0.6781) H30A(0.5265) H30B(0.5091)
 H30C(0.4977)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.61564(7) 0.59685(9) 0.48798(5) 0.0326(3) Uani 1 1 d . . . . .
Ag2 Ag 0.60926(7) 0.25458(10) 0.46958(4) 0.0291(2) Uani 1 1 d . . . . .
Ag3 Ag 0.58009(7) 0.91353(9) 0.45715(4) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.6185(9) 0.7413(14) 0.3545(5) 0.026(3) Uani 1 1 d . . . . .
C2 C 0.6623(9) 0.7686(18) 0.2826(5) 0.037(4) Uani 1 1 d . . . . .
H2 H 0.6618 0.7833 0.2489 0.044 Uiso 1 1 calc R . . . .
C3 C 0.7295(9) 0.7432(16) 0.3180(6) 0.035(4) Uani 1 1 d . . . . .
H3 H 0.7834 0.7357 0.3127 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5124(9) 0.7882(16) 0.2826(6) 0.036(4) Uani 1 1 d . . . . .
H4A H 0.4743 0.7548 0.3019 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.5050 0.7505 0.2505 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.5030 0.8732 0.2786 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.7549(9) 0.7093(13) 0.4099(6) 0.032(4) Uani 1 1 d . . . . .
H5A H 0.8048 0.6688 0.4046 0.038 Uiso 1 1 calc R . . . .
H5B H 0.7265 0.6577 0.4302 0.038 Uiso 1 1 calc R . . . .
C6 C 0.7768(9) 0.8311(14) 0.4372(6) 0.032(3) Uani 1 1 d . . . . .
H6A H 0.8072 0.8816 0.4176 0.038 Uiso 1 1 calc R . . . .
H6B H 0.7270 0.8732 0.4414 0.038 Uiso 1 1 calc R . . . .
C7 C 0.7951(11) 0.7752(15) 0.5260(7) 0.036(4) Uani 1 1 d . U . . .
C8 C 0.9328(10) 0.7778(14) 0.5427(6) 0.035(4) Uani 1 1 d . . . . .
H8 H 0.9861 0.7703 0.5597 0.042 Uiso 1 1 calc R . . . .
C9 C 0.9112(10) 0.8071(18) 0.4951(6) 0.042(4) Uani 1 1 d . . . . .
H9 H 0.9466 0.8242 0.4727 0.050 Uiso 1 1 calc R . . . .
C10 C 0.8597(11) 0.7244(16) 0.6141(6) 0.037(4) Uani 1 1 d . . . . .
H10A H 0.8058 0.7389 0.6216 0.056 Uiso 1 1 calc GR . . . .
H10B H 0.8990 0.7704 0.6363 0.056 Uiso 1 1 calc GR . . . .
H10C H 0.8724 0.6404 0.6181 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.2188(10) 0.6035(13) 0.4492(6) 0.029(3) Uani 1 1 d . . . . .
C12 C 0.1117(10) 0.6353(15) 0.3921(6) 0.034(4) Uani 1 1 d . U . . .
H12 H 0.0576 0.6453 0.3767 0.040 Uiso 1 1 calc R . . . .
C13 C 0.1773(9) 0.6431(14) 0.3697(6) 0.031(3) Uani 1 1 d . . . . .
H13 H 0.1779 0.6594 0.3363 0.037 Uiso 1 1 calc R . . . .
C14 C 0.0807(10) 0.5924(17) 0.4769(6) 0.040(4) Uani 1 1 d . . . . .
H14A H 0.0907 0.5146 0.4920 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.0247 0.5972 0.4607 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.0909 0.6534 0.5021 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.3268(10) 0.6050(14) 0.3967(6) 0.030(3) Uani 1 1 d . . . . .
H15A H 0.3649 0.6111 0.4277 0.036 Uiso 1 1 calc R . . . .
H15B H 0.3401 0.6680 0.3747 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3368(9) 0.4822(14) 0.3730(5) 0.028(3) Uani 1 1 d . . . . .
H16A H 0.3329 0.4197 0.3973 0.034 Uiso 1 1 calc R . . . .
H16B H 0.2921 0.4705 0.3455 0.034 Uiso 1 1 calc R . . . .
C17 C 0.4876(8) 0.4446(12) 0.3817(6) 0.023(3) Uani 1 1 d . . . . .
C18 C 0.5045(10) 0.4717(14) 0.3044(5) 0.029(3) Uani 1 1 d . . . . .
H18 H 0.5294 0.4775 0.2763 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4263(9) 0.4883(14) 0.3060(6) 0.030(3) Uani 1 1 d . . . . .
H19 H 0.3862 0.5091 0.2793 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6325(10) 0.4266(14) 0.3653(6) 0.031(3) Uani 1 1 d . . . . .
H20A H 0.6551 0.4881 0.3883 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.6570 0.4314 0.3358 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.6434 0.3490 0.3804 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.4191(10) 0.8847(14) 0.6544(6) 0.028(3) Uani 1 1 d . . . . .
C22 C 0.4508(10) 0.8402(14) 0.7353(6) 0.035(4) Uani 1 1 d . . . . .
H22 H 0.4451 0.8239 0.7680 0.042 Uiso 1 1 calc R . . . .
C23 C 0.5189(11) 0.8404(14) 0.7179(5) 0.032(4) Uani 1 1 d . . . . .
H23 H 0.5707 0.8265 0.7362 0.038 Uiso 1 1 calc R . . . .
C24 C 0.3003(10) 0.8759(16) 0.6982(6) 0.036(4) Uani 1 1 d . . . . .
H24A H 0.2831 0.9585 0.6952 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.2898 0.8441 0.7293 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.2704 0.8301 0.6713 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.5625(9) 0.8846(13) 0.6347(5) 0.023(3) Uani 1 1 d . . . . .
H25A H 0.5368 0.8766 0.6002 0.028 Uiso 1 1 calc R . . . .
H25B H 0.6058 0.8250 0.6414 0.028 Uiso 1 1 calc R . . . .
C26 C 0.5988(9) 1.0111(13) 0.6438(6) 0.027(3) Uani 1 1 d . . . . .
H26A H 0.5578 1.0700 0.6304 0.032 Uiso 1 1 calc R . . . .
H26B H 0.6126 1.0247 0.6794 0.032 Uiso 1 1 calc R . . . .
C27 C 0.6726(7) 1.0585(12) 0.5735(5) 0.018(3) Uani 1 1 d . . . . .
C28 C 0.8009(9) 1.0366(12) 0.6122(6) 0.025(3) Uani 1 1 d . U . . .
H28 H 0.8579 1.0337 0.6184 0.030 Uiso 1 1 calc R . . . .
C29 C 0.7503(9) 1.0140(14) 0.6450(5) 0.027(3) Uani 1 1 d . . . . .
H29 H 0.7663 0.9923 0.6781 0.032 Uiso 1 1 calc R . . . .
C30 C 0.7803(10) 1.0880(14) 0.5214(6) 0.031(3) Uani 1 1 d . . . . .
H30A H 0.8391 1.0863 0.5265 0.047 Uiso 1 1 calc GR . . . .
H30B H 0.7614 1.1657 0.5091 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.7590 1.0274 0.4977 0.047 Uiso 1 1 calc GR . . . .
N1 N 0.5951(8) 0.7675(12) 0.3077(5) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.7023(7) 0.7314(11) 0.3617(5) 0.027(3) Uani 1 1 d . . . . .
N3 N 0.8624(8) 0.7605(11) 0.5622(4) 0.026(3) Uani 1 1 d . . . . .
N4 N 0.8253(8) 0.8076(12) 0.4847(5) 0.034(3) Uani 1 1 d . . . . .
N5 N 0.1361(8) 0.6109(12) 0.4397(5) 0.031(3) Uani 1 1 d . . . . .
N6 N 0.2445(7) 0.6220(11) 0.4062(5) 0.028(3) Uani 1 1 d . . . . .
N7 N 0.5432(8) 0.4440(10) 0.3522(4) 0.024(3) Uani 1 1 d . . . . .
N8 N 0.4143(7) 0.4693(10) 0.3547(4) 0.021(2) Uani 1 1 d . . . . .
N9 N 0.3868(8) 0.8686(12) 0.6964(5) 0.031(3) Uani 1 1 d . . . . .
N10 N 0.5019(8) 0.8650(13) 0.6673(5) 0.031(3) Uani 1 1 d . . . . .
N11 N 0.7524(8) 1.0649(10) 0.5679(4) 0.025(3) Uani 1 1 d . . . . .
N12 N 0.6710(7) 1.0283(11) 0.6214(5) 0.025(3) Uani 1 1 d . . . . .
S1 S 0.5558(2) 0.7302(3) 0.40005(14) 0.0274(7) Uani 1 1 d . . . . .
S2 S 0.6942(2) 0.7751(3) 0.53468(14) 0.0289(8) Uani 1 1 d . . . . .
S3 S 0.2764(2) 0.5793(3) 0.50728(13) 0.0246(7) Uani 1 1 d . . . . .
S4 S 0.5046(2) 0.4222(3) 0.44620(13) 0.0220(7) Uani 1 1 d . . . . .
S5 S 0.3645(2) 0.9096(3) 0.59591(13) 0.0244(7) Uani 1 1 d . . . . .
S6 S 0.5865(2) 1.0809(3) 0.52802(12) 0.0223(7) Uani 1 1 d . . . . .
F7 F 0.6275(7) 0.5070(9) 0.1398(6) 0.063(3) Uani 1 1 d . . . . .
F8 F 0.4775(6) 0.3795(10) 0.1794(5) 0.057(3) Uani 1 1 d . . . . .
F9 F 0.4954(8) 0.475(3) 0.1090(6) 0.147(10) Uani 1 1 d . . . . .
F10 F 0.5761(9) 0.3276(12) 0.1338(5) 0.076(4) Uani 1 1 d . . . . .
F11 F 0.6081(8) 0.3986(17) 0.2082(5) 0.093(5) Uani 1 1 d . . . . .
F12 F 0.5278(17) 0.5620(14) 0.1830(11) 0.174(13) Uani 1 1 d . . . . .
P2 P 0.5508(3) 0.4459(3) 0.15879(18) 0.0362(8) Uani 1 1 d . . . . .
F1 F 0.7323(6) 0.8695(6) 0.7539(4) 0.0360(17) Uani 1 1 d . . . . .
F2 F 0.8112(6) 0.6150(7) 0.7321(4) 0.045(2) Uani 1 1 d . . . . .
F3 F 0.8242(6) 0.7389(8) 0.7976(3) 0.034(2) Uani 1 1 d . . . . .
F4 F 0.6968(5) 0.6759(8) 0.7623(4) 0.0387(19) Uani 1 1 d . . . . .
F5 F 0.7203(6) 0.7456(8) 0.6881(3) 0.036(2) Uani 1 1 d . . . . .
F6 F 0.8451(5) 0.8107(7) 0.7231(3) 0.0329(16) Uani 1 1 d . . . . .
P1 P 0.7719(2) 0.7417(3) 0.74280(16) 0.0232(6) Uani 1 1 d . . . . .
F13 F 0.8277(7) 0.4434(10) 0.3915(5) 0.060(3) Uani 1 1 d . . . . .
F14 F 0.9477(11) 0.4352(14) 0.3112(6) 0.096(5) Uani 1 1 d . . . . .
F15 F 0.9641(8) 0.4204(12) 0.3955(6) 0.076(4) Uani 1 1 d . . . . .
F16 F 0.8755(10) 0.2984(12) 0.3458(7) 0.097(5) Uani 1 1 d . . . . .
F17 F 0.8112(10) 0.4593(19) 0.3096(6) 0.105(6) Uani 1 1 d . . . . .
F18 F 0.9019(8) 0.5816(9) 0.3555(7) 0.071(4) Uani 1 1 d . . . . .
P3 P 0.8883(3) 0.4380(4) 0.35263(19) 0.0395(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S1 2.853(4) . ?
Ag1 S2 2.586(4) . ?
Ag1 S3 2.639(4) 3_666 ?
Ag1 S4 2.784(4) . ?
Ag1 S4 2.895(3) 3_666 ?
Ag2 S3 2.644(4) 3_666 ?
Ag2 S4 2.551(3) . ?
Ag2 S5 2.638(4) 3_666 ?
Ag2 S6 2.569(3) 1_545 ?
Ag3 S1 2.556(4) . ?
Ag3 S5 2.688(4) 3_676 ?
Ag3 S6 2.671(4) . ?
Ag3 S6 2.849(3) 3_676 ?
C1 N1 1.304(19) . ?
C1 N2 1.371(18) . ?
C1 S1 1.746(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.38(2) . ?
C2 N1 1.40(2) . ?
C3 H3 0.9300 . ?
C3 N2 1.346(19) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N1 1.444(19) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.56(2) . ?
C5 N2 1.472(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N4 1.43(2) . ?
C7 N3 1.37(2) . ?
C7 N4 1.35(2) . ?
C7 S2 1.723(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.33(2) . ?
C8 N3 1.37(2) . ?
C9 H9 0.9300 . ?
C9 N4 1.40(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N3 1.48(2) . ?
C11 N5 1.35(2) . ?
C11 N6 1.33(2) . ?
C11 S3 1.729(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.33(2) . ?
C12 N5 1.32(2) . ?
C13 H13 0.9300 . ?
C13 N6 1.38(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 N5 1.49(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.53(2) . ?
C15 N6 1.439(19) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N8 1.455(19) . ?
C17 N7 1.317(18) . ?
C17 N8 1.339(18) . ?
C17 S4 1.751(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.31(2) . ?
C18 N7 1.387(19) . ?
C19 H19 0.9300 . ?
C19 N8 1.390(19) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 N7 1.47(2) . ?
C21 N9 1.35(2) . ?
C21 N10 1.374(19) . ?
C21 S5 1.720(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.29(2) . ?
C22 N9 1.41(2) . ?
C23 H23 0.9300 . ?
C23 N10 1.389(19) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 N9 1.44(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.53(2) . ?
C25 N10 1.462(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 N12 1.441(19) . ?
C27 N11 1.354(17) . ?
C27 N12 1.350(18) . ?
C27 S6 1.746(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.34(2) . ?
C28 N11 1.372(19) . ?
C29 H29 0.9300 . ?
C29 N12 1.371(18) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 N11 1.441(19) . ?
S3 Ag1 2.639(4) 3_666 ?
S3 Ag2 2.644(4) 3_666 ?
S4 Ag1 2.895(3) 3_666 ?
S5 Ag2 2.638(4) 3_666 ?
S5 Ag3 2.688(4) 3_676 ?
S6 Ag2 2.569(3) 1_565 ?
S6 Ag3 2.849(3) 3_676 ?
F7 P2 1.598(10) . ?
F8 P2 1.597(9) . ?
F9 P2 1.542(15) . ?
F10 P2 1.569(13) . ?
F11 P2 1.603(15) . ?
F12 P2 1.525(15) . ?
F1 P1 1.613(7) . ?
F2 P1 1.598(8) . ?
F3 P1 1.600(9) . ?
F4 P1 1.604(8) . ?
F5 P1 1.592(9) . ?
F6 P1 1.598(8) . ?
F13 P3 1.575(11) . ?
F14 P3 1.615(14) . ?
F15 P3 1.579(14) . ?
F16 P3 1.573(13) . ?
F17 P3 1.601(15) . ?
F18 P3 1.612(10) . ?

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
S1 Ag1 S4 112.31(10) . 3_666 ?
S2 Ag1 S1 95.30(12) . . ?
S2 Ag1 S3 105.27(12) . 3_666 ?
S2 Ag1 S4 95.25(11) . 3_666 ?
S2 Ag1 S4 168.43(11) . . ?
S3 Ag1 S1 124.42(11) 3_666 . ?
S3 Ag1 S4 116.30(10) 3_666 3_666 ?
S3 Ag1 S4 84.14(10) 3_666 . ?
S4 Ag1 S1 84.51(11) . . ?
S4 Ag1 S4 74.26(11) . 3_666 ?
S4 Ag2 S3 88.79(11) . 3_666 ?
S4 Ag2 S5 121.09(12) . 3_666 ?
S4 Ag2 S6 122.77(10) . 1_545 ?
S5 Ag2 S3 117.00(10) 3_666 3_666 ?
S6 Ag2 S3 123.26(12) 1_545 3_666 ?
S6 Ag2 S5 87.50(11) 1_545 3_666 ?
S1 Ag3 S5 106.79(12) . 3_676 ?
S1 Ag3 S6 92.57(11) . 3_676 ?
S1 Ag3 S6 168.32(11) . . ?
S5 Ag3 S6 118.88(11) 3_676 3_676 ?
S6 Ag3 S5 84.44(11) . 3_676 ?
S6 Ag3 S6 78.87(11) . 3_676 ?
N1 C1 N2 106.7(12) . . ?
N1 C1 S1 126.5(11) . . ?
N2 C1 S1 126.7(11) . . ?
C3 C2 H2 127.2 . . ?
C3 C2 N1 105.6(13) . . ?
N1 C2 H2 127.2 . . ?
C2 C3 H3 126.5 . . ?
N2 C3 C2 107.0(13) . . ?
N2 C3 H3 126.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
N2 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
N2 C5 C6 109.7(11) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N4 C6 C5 109.0(12) . . ?
N4 C6 H6A 109.9 . . ?
N4 C6 H6B 109.9 . . ?
N3 C7 S2 126.2(13) . . ?
N4 C7 N3 105.3(15) . . ?
N4 C7 S2 127.7(14) . . ?
C9 C8 H8 126.1 . . ?
C9 C8 N3 107.8(14) . . ?
N3 C8 H8 126.1 . . ?
C8 C9 H9 126.4 . . ?
C8 C9 N4 107.3(14) . . ?
N4 C9 H9 126.4 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
N5 C11 S3 124.9(12) . . ?
N6 C11 N5 106.4(13) . . ?
N6 C11 S3 128.7(13) . . ?
C13 C12 H12 125.6 . . ?
N5 C12 H12 125.6 . . ?
N5 C12 C13 108.7(14) . . ?
C12 C13 H13 126.9 . . ?
C12 C13 N6 106.2(14) . . ?
N6 C13 H13 126.9 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
N6 C15 H15A 109.4 . . ?
N6 C15 H15B 109.4 . . ?
N6 C15 C16 111.3(13) . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
N8 C16 C15 113.2(13) . . ?
N8 C16 H16A 108.9 . . ?
N8 C16 H16B 108.9 . . ?
N7 C17 N8 108.9(13) . . ?
N7 C17 S4 126.9(11) . . ?
N8 C17 S4 124.2(11) . . ?
C19 C18 H18 126.1 . . ?
C19 C18 N7 107.7(13) . . ?
N7 C18 H18 126.1 . . ?
C18 C19 H19 126.1 . . ?
C18 C19 N8 107.8(13) . . ?
N8 C19 H19 126.1 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
N9 C21 N10 106.1(13) . . ?
N9 C21 S5 125.8(12) . . ?
N10 C21 S5 127.8(12) . . ?
C23 C22 H22 125.7 . . ?
C23 C22 N9 108.5(15) . . ?
N9 C22 H22 125.7 . . ?
C22 C23 H23 125.7 . . ?
C22 C23 N10 108.5(15) . . ?
N10 C23 H23 125.7 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C24 H24A 109.5 . . ?
N9 C24 H24B 109.5 . . ?
N9 C24 H24C 109.5 . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
N10 C25 H25A 109.9 . . ?
N10 C25 H25B 109.9 . . ?
N10 C25 C26 109.0(12) . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
N12 C26 C25 112.4(12) . . ?
N12 C26 H26A 109.1 . . ?
N12 C26 H26B 109.1 . . ?
N11 C27 S6 127.4(10) . . ?
N12 C27 N11 107.2(11) . . ?
N12 C27 S6 125.4(10) . . ?
C29 C28 H28 126.6 . . ?
C29 C28 N11 106.8(13) . . ?
N11 C28 H28 126.6 . . ?
C28 C29 H29 125.7 . . ?
C28 C29 N12 108.6(13) . . ?
N12 C29 H29 125.7 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N11 C30 H30A 109.5 . . ?
N11 C30 H30B 109.5 . . ?
N11 C30 H30C 109.5 . . ?
C1 N1 C2 110.5(12) . . ?
C1 N1 C4 127.3(14) . . ?
C2 N1 C4 122.2(13) . . ?
C1 N2 C5 125.1(12) . . ?
C3 N2 C1 110.1(12) . . ?
C3 N2 C5 124.8(12) . . ?
C7 N3 C10 125.0(14) . . ?
C8 N3 C7 110.1(13) . . ?
C8 N3 C10 124.8(13) . . ?
C7 N4 C6 125.0(14) . . ?
C7 N4 C9 109.4(14) . . ?
C9 N4 C6 125.5(14) . . ?
C11 N5 C14 125.3(13) . . ?
C12 N5 C11 109.7(14) . . ?
C12 N5 C14 125.0(14) . . ?
C11 N6 C13 109.0(13) . . ?
C11 N6 C15 126.0(13) . . ?
C13 N6 C15 124.4(14) . . ?
C17 N7 C18 108.2(13) . . ?
C17 N7 C20 128.5(13) . . ?
C18 N7 C20 123.1(12) . . ?
C17 N8 C16 127.0(12) . . ?
C17 N8 C19 107.3(12) . . ?
C19 N8 C16 125.6(12) . . ?
C21 N9 C22 108.3(13) . . ?
C21 N9 C24 123.6(13) . . ?
C22 N9 C24 128.1(13) . . ?
C21 N10 C23 108.5(13) . . ?
C21 N10 C25 125.0(13) . . ?
C23 N10 C25 125.9(13) . . ?
C27 N11 C28 109.1(12) . . ?
C27 N11 C30 124.6(12) . . ?
C28 N11 C30 126.1(13) . . ?
C27 N12 C26 126.2(12) . . ?
C27 N12 C29 108.3(12) . . ?
C29 N12 C26 125.5(13) . . ?
Ag3 S1 Ag1 84.53(11) . . ?
C1 S1 Ag1 117.9(5) . . ?
C1 S1 Ag3 108.9(5) . . ?
C7 S2 Ag1 110.6(6) . . ?
Ag1 S3 Ag2 93.15(12) 3_666 3_666 ?
C11 S3 Ag1 115.2(5) . 3_666 ?
C11 S3 Ag2 112.0(6) . 3_666 ?
Ag1 S4 Ag1 105.74(11) . 3_666 ?
Ag2 S4 Ag1 107.36(12) . 3_666 ?
Ag2 S4 Ag1 91.86(11) . . ?
C17 S4 Ag1 128.2(5) . 3_666 ?
C17 S4 Ag1 107.3(5) . . ?
C17 S4 Ag2 110.2(5) . . ?
Ag2 S5 Ag3 91.93(11) 3_666 3_676 ?
C21 S5 Ag2 113.3(5) . 3_666 ?
C21 S5 Ag3 116.3(6) . 3_676 ?
Ag2 S6 Ag3 108.34(12) 1_565 3_676 ?
Ag2 S6 Ag3 93.88(11) 1_565 . ?
Ag3 S6 Ag3 101.13(11) . 3_676 ?
C27 S6 Ag2 111.2(5) . 1_565 ?
C27 S6 Ag3 110.2(5) . . ?
C27 S6 Ag3 126.6(5) . 3_676 ?
F7 P2 F11 91.2(8) . . ?
F8 P2 F7 176.8(7) . . ?
F8 P2 F11 86.0(7) . . ?
F9 P2 F7 90.9(9) . . ?
F9 P2 F8 91.8(8) . . ?
F9 P2 F10 87.4(12) . . ?
F9 P2 F11 172.8(14) . . ?
F10 P2 F7 86.1(6) . . ?
F10 P2 F8 92.2(7) . . ?
F10 P2 F11 85.8(9) . . ?
F12 P2 F7 92.7(8) . . ?
F12 P2 F8 89.0(8) . . ?
F12 P2 F9 92.8(17) . . ?
F12 P2 F10 178.8(9) . . ?
F12 P2 F11 94.0(15) . . ?
F2 P1 F1 179.7(6) . . ?
F2 P1 F3 88.8(6) . . ?
F2 P1 F4 91.0(5) . . ?
F3 P1 F1 90.9(5) . . ?
F3 P1 F4 90.6(5) . . ?
F4 P1 F1 88.8(5) . . ?
F5 P1 F1 88.9(6) . . ?
F5 P1 F2 91.4(6) . . ?
F5 P1 F3 179.4(5) . . ?
F5 P1 F4 89.9(5) . . ?
F5 P1 F6 89.5(5) . . ?
F6 P1 F1 89.7(4) . . ?
F6 P1 F2 90.5(5) . . ?
F6 P1 F3 89.9(5) . . ?
F6 P1 F4 178.4(5) . . ?
F13 P3 F14 177.7(9) . . ?
F13 P3 F15 91.3(8) . . ?
F13 P3 F17 88.2(8) . . ?
F13 P3 F18 91.6(6) . . ?
F15 P3 F14 90.9(9) . . ?
F15 P3 F17 178.5(10) . . ?
F15 P3 F18 89.9(8) . . ?
F16 P3 F13 91.6(7) . . ?
F16 P3 F14 89.1(8) . . ?
F16 P3 F15 92.3(9) . . ?
F16 P3 F17 89.1(10) . . ?
F16 P3 F18 176.0(10) . . ?
F17 P3 F14 89.6(10) . . ?
F17 P3 F18 88.7(10) . . ?
F18 P3 F14 87.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 N2 C1 4(2) . . . . ?
C2 C3 N2 C5 -177.2(14) . . . . ?
C3 C2 N1 C1 -1(2) . . . . ?
C3 C2 N1 C4 -178.8(15) . . . . ?
C5 C6 N4 C7 -81.9(18) . . . . ?
C5 C6 N4 C9 93.9(18) . . . . ?
C6 C5 N2 C1 -86.6(17) . . . . ?
C6 C5 N2 C3 94.4(17) . . . . ?
C8 C9 N4 C6 -178.0(15) . . . . ?
C8 C9 N4 C7 -2(2) . . . . ?
C9 C8 N3 C7 2.0(19) . . . . ?
C9 C8 N3 C10 178.7(15) . . . . ?
C12 C13 N6 C11 -0.6(18) . . . . ?
C12 C13 N6 C15 170.6(14) . . . . ?
C13 C12 N5 C11 1(2) . . . . ?
C13 C12 N5 C14 -178.5(14) . . . . ?
C15 C16 N8 C17 79.4(17) . . . . ?
C15 C16 N8 C19 -96.2(16) . . . . ?
C16 C15 N6 C11 97.1(17) . . . . ?
C16 C15 N6 C13 -72.7(18) . . . . ?
C18 C19 N8 C16 178.0(13) . . . . ?
C18 C19 N8 C17 1.7(17) . . . . ?
C19 C18 N7 C17 -0.1(17) . . . . ?
C19 C18 N7 C20 -176.2(13) . . . . ?
C22 C23 N10 C21 2.3(19) . . . . ?
C22 C23 N10 C25 173.9(14) . . . . ?
C23 C22 N9 C21 0.7(18) . . . . ?
C23 C22 N9 C24 178.5(15) . . . . ?
C25 C26 N12 C27 83.4(18) . . . . ?
C25 C26 N12 C29 -95.0(17) . . . . ?
C26 C25 N10 C21 94.1(17) . . . . ?
C26 C25 N10 C23 -76.2(19) . . . . ?
C28 C29 N12 C26 179.4(13) . . . . ?
C28 C29 N12 C27 0.8(17) . . . . ?
C29 C28 N11 C27 -0.5(16) . . . . ?
C29 C28 N11 C30 -175.7(13) . . . . ?
N1 C1 N2 C3 -4.5(18) . . . . ?
N1 C1 N2 C5 176.4(13) . . . . ?
N1 C1 S1 Ag1 159.6(13) . . . . ?
N1 C1 S1 Ag3 -106.5(14) . . . . ?
N1 C2 C3 N2 -2(2) . . . . ?
N2 C1 N1 C2 3.5(19) . . . . ?
N2 C1 N1 C4 -179.2(14) . . . . ?
N2 C1 S1 Ag1 -24.7(15) . . . . ?
N2 C1 S1 Ag3 69.1(14) . . . . ?
N2 C5 C6 N4 177.8(11) . . . . ?
N3 C7 N4 C6 179.2(14) . . . . ?
N3 C7 N4 C9 2.8(18) . . . . ?
N3 C7 S2 Ag1 -116.6(14) . . . . ?
N3 C8 C9 N4 0(2) . . . . ?
N4 C7 N3 C8 -3.0(18) . . . . ?
N4 C7 N3 C10 -179.7(14) . . . . ?
N4 C7 S2 Ag1 74.5(16) . . . . ?
N5 C11 N6 C13 0.9(17) . . . . ?
N5 C11 N6 C15 -170.2(13) . . . . ?
N5 C11 S3 Ag1 128.9(12) . . . 3_666 ?
N5 C11 S3 Ag2 -126.3(12) . . . 3_666 ?
N5 C12 C13 N6 0.1(19) . . . . ?
N6 C11 N5 C12 -0.9(18) . . . . ?
N6 C11 N5 C14 178.1(14) . . . . ?
N6 C11 S3 Ag1 -53.5(16) . . . 3_666 ?
N6 C11 S3 Ag2 51.3(15) . . . 3_666 ?
N6 C15 C16 N8 169.8(12) . . . . ?
N7 C17 N8 C16 -178.0(12) . . . . ?
N7 C17 N8 C19 -1.8(16) . . . . ?
N7 C17 S4 Ag1 58.1(13) . . . . ?
N7 C17 S4 Ag1 -174.6(10) . . . 3_666 ?
N7 C17 S4 Ag2 -40.6(14) . . . . ?
N7 C18 C19 N8 -1.0(17) . . . . ?
N8 C17 N7 C18 1.2(16) . . . . ?
N8 C17 N7 C20 177.0(12) . . . . ?
N8 C17 S4 Ag1 7.7(15) . . . 3_666 ?
N8 C17 S4 Ag1 -119.7(11) . . . . ?
N8 C17 S4 Ag2 141.6(11) . . . . ?
N9 C21 N10 C23 -1.7(17) . . . . ?
N9 C21 N10 C25 -173.5(14) . . . . ?
N9 C21 S5 Ag2 -120.8(13) . . . 3_666 ?
N9 C21 S5 Ag3 134.6(13) . . . 3_676 ?
N9 C22 C23 N10 -1.8(18) . . . . ?
N10 C21 N9 C22 0.7(17) . . . . ?
N10 C21 N9 C24 -177.2(14) . . . . ?
N10 C21 S5 Ag2 52.0(16) . . . 3_666 ?
N10 C21 S5 Ag3 -52.7(16) . . . 3_676 ?
N10 C25 C26 N12 167.3(12) . . . . ?
N11 C27 N12 C26 -179.7(13) . . . . ?
N11 C27 N12 C29 -1.1(16) . . . . ?
N11 C27 S6 Ag2 -39.2(13) . . . 1_565 ?
N11 C27 S6 Ag3 -174.4(10) . . . 3_676 ?
N11 C27 S6 Ag3 63.6(13) . . . . ?
N11 C28 C29 N12 -0.2(17) . . . . ?
N12 C27 N11 C28 1.0(15) . . . . ?
N12 C27 N11 C30 176.2(13) . . . . ?
N12 C27 S6 Ag2 142.5(11) . . . 1_565 ?
N12 C27 S6 Ag3 7.3(15) . . . 3_676 ?
N12 C27 S6 Ag3 -114.7(12) . . . . ?
S1 C1 N1 C2 179.8(12) . . . . ?
S1 C1 N1 C4 -3(3) . . . . ?
S1 C1 N2 C3 179.2(12) . . . . ?
S1 C1 N2 C5 0(2) . . . . ?
S2 C7 N3 C8 -173.9(12) . . . . ?
S2 C7 N3 C10 9(2) . . . . ?
S2 C7 N4 C6 -10(3) . . . . ?
S2 C7 N4 C9 173.5(14) . . . . ?
S3 C11 N5 C12 177.1(12) . . . . ?
S3 C11 N5 C14 -4(2) . . . . ?
S3 C11 N6 C13 -177.0(12) . . . . ?
S3 C11 N6 C15 12(2) . . . . ?
S4 C17 N7 C18 -176.9(11) . . . . ?
S4 C17 N7 C20 -1(2) . . . . ?
S4 C17 N8 C16 0(2) . . . . ?
S4 C17 N8 C19 176.3(11) . . . . ?
S5 C21 N9 C22 174.7(12) . . . . ?
S5 C21 N9 C24 -3(2) . . . . ?
S5 C21 N10 C23 -175.6(12) . . . . ?
S5 C21 N10 C25 13(2) . . . . ?
S6 C27 N11 C28 -177.6(11) . . . . ?
S6 C27 N11 C30 -2(2) . . . . ?
S6 C27 N12 C26 -1(2) . . . . ?
S6 C27 N12 C29 177.5(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.602
_oxdiff_exptl_absorpt_empirical_full_min 0.568
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5248 6755 9435 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4752 0 9435 nmt 0.5393 0.0009 -0.4610 -0.0001 -0.9998 0.0000 -1.5419 0.0008
-0.5376
_twin_special_details            
;
Component 2 rotated by -179.9531° 
 around [0.71 -0.00 -0.71] (reciprocal) or [0.96 0.00 -0.29] (direct)
;
