# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mono_sq
_database_code_depnum_ccdc_archive 'CCDC 1887586'
loop_
_audit_author_name
_audit_author_address
'Daseul Lee'
;Pusan National University
South Korea
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'tris-silver-bis-N,N?,N?-tris(2-(pyridin-4-yl)ethyl)-1,3,5-benzenetricarboxamide triflate'
_chemical_name_common            ?
_chemical_melting_point          275.1
_chemical_formula_moiety         'C54 H60 Ag3 N12 O6 3(C F3 S O3 1+)'
_chemical_formula_sum            'C63 H60 Ag3 F9 N12 O15 S3'
_chemical_formula_weight         1816.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0036 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0197 0.0116 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1360 0.1387 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.7654 1.2183 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   43.580(9)
_cell_length_b                   41.907(8)
_cell_length_c                   12.364(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.96(3)
_cell_angle_gamma                90
_cell_volume                     22550(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    170885
_cell_measurement_theta_min      0.458
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_F_000             7296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.720
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.750
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48105
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.424
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_full        24.500
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             15643
_reflns_number_gt                11814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_cell_refinement       HKL3000sm
_computing_data_reduction        HKL3000sm
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15643
_refine_ls_number_parameters     1107
_refine_ls_number_restraints     1783
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.1324
_refine_ls_wR_factor_ref         0.4536
_refine_ls_wR_factor_gt          0.4096
_refine_ls_goodness_of_fit_ref   1.990
_refine_ls_restrained_S_all      2.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.24203(4) 0.36553(2) -0.04630(9) 0.1459(6) Uani 1 1 d . U . . .
Ag2 Ag -0.03779(2) 0.58050(2) 1.18497(5) 0.0868(4) Uani 1 1 d . . . . .
C1 C 0.13730(13) 0.56051(9) 0.3668(4) 0.067(2) Uani 1 1 d G U . . .
C2 C 0.11617(13) 0.55575(8) 0.4457(4) 0.067(2) Uani 1 1 d G U . . .
H2 H 0.110946 0.534690 0.466457 0.080 Uiso 1 1 calc R U . . .
C3 C 0.10270(13) 0.58179(11) 0.4942(4) 0.080(3) Uani 1 1 d G U . . .
C4 C 0.11035(15) 0.61259(9) 0.4638(4) 0.087(3) Uani 1 1 d G U . . .
H4 H 0.101137 0.630391 0.497001 0.105 Uiso 1 1 calc R U . . .
C5 C 0.13147(15) 0.61736(8) 0.3849(4) 0.079(2) Uani 1 1 d G U . . .
C6 C 0.14495(13) 0.59132(11) 0.3364(4) 0.074(2) Uani 1 1 d G U . . .
H6 H 0.159390 0.594583 0.282469 0.088 Uiso 1 1 calc R U . . .
C7 C 0.1514(2) 0.53123(18) 0.3191(5) 0.069(2) Uani 1 1 d . U . . .
O1 O 0.14085(15) 0.50423(13) 0.3360(4) 0.0738(15) Uani 1 1 d . U . . .
N1 N 0.17592(17) 0.53484(16) 0.2594(5) 0.0700(17) Uani 1 1 d . U . . .
H1 H 0.182666 0.554191 0.246442 0.084 Uiso 1 1 calc R U . . .
C8 C 0.1916(2) 0.50775(19) 0.2157(6) 0.068(2) Uani 1 1 d . U . . .
H8A H 0.193640 0.490801 0.271316 0.082 Uiso 1 1 calc R U . . .
H8B H 0.212441 0.514203 0.196521 0.082 Uiso 1 1 calc R U . . .
C9 C 0.1740(2) 0.4947(2) 0.1152(6) 0.076(2) Uani 1 1 d . U . . .
H9A H 0.173393 0.510846 0.056760 0.091 Uiso 1 1 calc R U . . .
H9B H 0.152600 0.489571 0.132363 0.091 Uiso 1 1 calc R U . . .
N2 N 0.21874(16) 0.40890(10) 0.0070(5) 0.101(3) Uani 1 1 d G U . . .
C10 C 0.19590(16) 0.40689(9) 0.0811(5) 0.089(3) Uani 1 1 d G U . . .
H10 H 0.189937 0.386666 0.107694 0.107 Uiso 1 1 calc R U . . .
C11 C 0.18178(14) 0.43447(12) 0.1164(4) 0.090(3) Uani 1 1 d G U . . .
H11 H 0.166172 0.433093 0.167074 0.108 Uiso 1 1 calc R U . . .
C12 C 0.19050(14) 0.46406(10) 0.0775(4) 0.075(2) Uani 1 1 d G U . . .
C13 C 0.21334(15) 0.46607(9) 0.0034(4) 0.087(3) Uani 1 1 d G U . . .
H13 H 0.219305 0.486300 -0.023155 0.105 Uiso 1 1 calc R U . . .
C14 C 0.22746(14) 0.43850(12) -0.0319(4) 0.090(3) Uani 1 1 d G U . . .
H14 H 0.243070 0.439872 -0.082536 0.108 Uiso 1 1 calc R U . . .
C15 C 0.0809(2) 0.5751(2) 0.5809(6) 0.069(2) Uani 1 1 d . U . . .
O2 O 0.07708(16) 0.54774(14) 0.6132(4) 0.0829(17) Uani 1 1 d . U . . .
N3 N 0.0660(2) 0.59948(19) 0.6219(6) 0.085(2) Uani 1 1 d . U . . .
H3 H 0.069328 0.618684 0.596109 0.102 Uiso 1 1 calc R U . . .
C16 C 0.0446(2) 0.5962(2) 0.7068(7) 0.080(2) Uani 1 1 d . U . . .
H16A H 0.035123 0.574730 0.702757 0.095 Uiso 1 1 calc R U . . .
H16B H 0.027984 0.612196 0.695999 0.095 Uiso 1 1 calc R U . . .
C17 C 0.0606(2) 0.6009(2) 0.8186(7) 0.080(2) Uani 1 1 d . U . . .
H17A H 0.069375 0.622673 0.823561 0.095 Uiso 1 1 calc R U . . .
H17B H 0.077778 0.585472 0.828107 0.095 Uiso 1 1 calc R U . . .
N4 N -0.00489(12) 0.58739(12) 1.0649(4) 0.0772(19) Uani 1 1 d G U . . .
C18 C 0.00763(13) 0.56111(10) 1.0147(4) 0.078(2) Uani 1 1 d G U . . .
H18 H 0.001457 0.540169 1.033430 0.094 Uiso 1 1 calc R U . . .
C19 C 0.02918(13) 0.56546(10) 0.9369(4) 0.073(2) Uani 1 1 d G U . . .
H19 H 0.037733 0.547494 0.902557 0.087 Uiso 1 1 calc R U . . .
C20 C 0.03821(13) 0.59609(12) 0.9094(4) 0.072(2) Uani 1 1 d G U . . .
C21 C 0.02569(16) 0.62237(10) 0.9597(5) 0.093(3) Uani 1 1 d G U . . .
H21 H 0.031858 0.643311 0.940933 0.112 Uiso 1 1 calc R U . . .
C22 C 0.00414(16) 0.61802(10) 1.0374(5) 0.107(3) Uani 1 1 d G U . . .
H22 H -0.004418 0.635987 1.071805 0.128 Uiso 1 1 calc R U . . .
C23 C 0.1456(8) 0.6496(8) 0.362(3) 0.063(7) Uani 0.493(14) 1 d . U P A 1
O3 O 0.1513(4) 0.6546(3) 0.2610(12) 0.074(4) Uani 0.493(14) 1 d . U P A 1
N5 N 0.1457(5) 0.6722(3) 0.4319(12) 0.087(5) Uani 0.493(14) 1 d D U P A 1
H5 H 0.143333 0.666642 0.499667 0.105 Uiso 0.493(14) 1 calc R U P A 1
C24 C 0.1496(8) 0.7070(4) 0.410(2) 0.115(8) Uani 0.493(14) 1 d D U P A 1
H24A H 0.170002 0.714097 0.439469 0.139 Uiso 0.493(14) 1 calc R U P A 1
H24B H 0.148797 0.710593 0.330376 0.139 Uiso 0.493(14) 1 calc R U P A 1
C25 C 0.1253(10) 0.7261(10) 0.459(2) 0.100(9) Uani 0.493(14) 1 d D U P A 1
H25A H 0.127799 0.726293 0.538574 0.120 Uiso 0.493(14) 1 calc R U P A 1
H25B H 0.104532 0.718260 0.436079 0.120 Uiso 0.493(14) 1 calc R U P A 1
N6 N 0.1407(6) 0.8209(4) 0.3352(19) 0.118(9) Uani 0.493(14) 1 d G U P A 1
C26 C 0.1484(6) 0.8132(5) 0.4425(18) 0.095(8) Uani 0.493(14) 1 d G U P A 1
H26 H 0.156724 0.829109 0.490469 0.114 Uiso 0.493(14) 1 calc R U P A 1
C27 C 0.1440(7) 0.7824(6) 0.4797(14) 0.097(9) Uani 0.493(14) 1 d G U P A 1
H27 H 0.149324 0.777112 0.553001 0.117 Uiso 0.493(14) 1 calc R U P A 1
C28 C 0.1319(7) 0.7591(4) 0.4095(17) 0.113(9) Uani 0.493(14) 1 d G U P A 1
C29 C 0.1241(6) 0.7668(4) 0.3022(17) 0.129(9) Uani 0.493(14) 1 d G U P A 1
H29 H 0.115807 0.750957 0.254202 0.155 Uiso 0.493(14) 1 calc R U P A 1
C30 C 0.1285(6) 0.7977(4) 0.2650(15) 0.141(9) Uani 0.493(14) 1 d G U P A 1
H30 H 0.123207 0.802953 0.191669 0.169 Uiso 0.493(14) 1 calc R U P A 1
C23B C 0.1342(9) 0.6515(8) 0.346(3) 0.081(8) Uani 0.507(14) 1 d . U P A 2
O3B O 0.1631(6) 0.6540(5) 0.331(3) 0.122(7) Uani 0.507(14) 1 d . U P A 2
N5B N 0.1148(6) 0.6718(4) 0.3583(16) 0.115(7) Uani 0.507(14) 1 d D U P A 2
H5B H 0.096485 0.666510 0.379443 0.138 Uiso 0.507(14) 1 calc R U P A 2
C24B C 0.1222(8) 0.7039(6) 0.338(2) 0.124(8) Uani 0.507(14) 1 d D U P A 2
H24C H 0.110496 0.711026 0.271731 0.149 Uiso 0.507(14) 1 calc R U P A 2
H24D H 0.144353 0.705236 0.323767 0.149 Uiso 0.507(14) 1 calc R U P A 2
C25B C 0.1161(11) 0.7255(9) 0.424(3) 0.115(10) Uani 0.507(14) 1 d D U P A 2
H25C H 0.128579 0.718027 0.488654 0.138 Uiso 0.507(14) 1 calc R U P A 2
H25D H 0.094337 0.722178 0.440856 0.138 Uiso 0.507(14) 1 calc R U P A 2
N6B N 0.1328(5) 0.8239(4) 0.362(2) 0.114(8) Uani 0.507(14) 1 d G U P A 2
C26B C 0.1536(5) 0.8073(6) 0.430(2) 0.107(10) Uani 0.507(14) 1 d G U P A 2
H26B H 0.171913 0.817403 0.457163 0.128 Uiso 0.507(14) 1 calc R U P A 2
C27B C 0.1476(5) 0.7759(6) 0.4581(18) 0.090(8) Uani 0.507(14) 1 d G U P A 2
H27B H 0.161814 0.764509 0.504447 0.108 Uiso 0.507(14) 1 calc R U P A 2
C28B C 0.1208(6) 0.7611(4) 0.4185(18) 0.103(8) Uani 0.507(14) 1 d G U P A 2
C29B C 0.0999(5) 0.7777(4) 0.3507(18) 0.135(9) Uani 0.507(14) 1 d G U P A 2
H29B H 0.081614 0.767582 0.323585 0.161 Uiso 0.507(14) 1 calc R U P A 2
C30B C 0.1059(5) 0.8091(3) 0.3226(18) 0.120(8) Uani 0.507(14) 1 d G U P A 2
H30B H 0.091713 0.820476 0.276299 0.144 Uiso 0.507(14) 1 calc R U P A 2
Ag3 Ag 0.14272(4) -0.12987(2) 0.29077(15) 0.1686(7) Uani 1 1 d . U . . .
C31 C 0.26142(14) 0.07899(10) -0.3367(4) 0.074(2) Uani 1 1 d G U . . .
C32 C 0.25341(14) 0.10999(9) -0.3097(4) 0.078(2) Uani 1 1 d G U . . .
H32 H 0.262256 0.127556 -0.345387 0.094 Uiso 1 1 calc R U . . .
C33 C 0.23245(14) 0.11528(8) -0.2306(5) 0.076(2) Uani 1 1 d G U . . .
C34 C 0.21951(14) 0.08957(11) -0.1785(5) 0.080(2) Uani 1 1 d G U . . .
H34 H 0.205182 0.093190 -0.124403 0.096 Uiso 1 1 calc R U . . .
C35 C 0.22752(15) 0.05858(9) -0.2054(5) 0.088(3) Uani 1 1 d G U . . .
C36 C 0.24848(15) 0.05329(8) -0.2845(4) 0.077(2) Uani 1 1 d G U . . .
H36 H 0.253952 0.032104 -0.302932 0.093 Uiso 1 1 calc R U . . .
C37 C 0.2852(2) 0.0716(2) -0.4139(6) 0.076(2) Uani 1 1 d . U . . .
O4 O 0.28579(16) 0.04646(15) -0.4622(5) 0.0854(17) Uani 1 1 d . U . . .
N7 N 0.30702(18) 0.09421(18) -0.4276(5) 0.0794(19) Uani 1 1 d . U . . .
H7 H 0.306462 0.111600 -0.387867 0.095 Uiso 1 1 calc R U . . .
C38 C 0.3311(2) 0.0915(2) -0.5032(6) 0.077(2) Uani 1 1 d . U . . .
H38A H 0.335746 0.112999 -0.531098 0.092 Uiso 1 1 calc R U . . .
H38B H 0.323488 0.078312 -0.565451 0.092 Uiso 1 1 calc R U . . .
C39 C 0.3603(2) 0.07690(19) -0.4551(6) 0.073(2) Uani 1 1 d . U . . .
H39A H 0.356265 0.054693 -0.432452 0.087 Uiso 1 1 calc R U . . .
H39B H 0.367434 0.089133 -0.390057 0.087 Uiso 1 1 calc R U . . .
N8 N 0.42879(12) 0.07821(11) -0.6927(4) 0.0750(19) Uani 1 1 d G U . . .
C40 C 0.41731(15) 0.10662(9) -0.6532(4) 0.093(3) Uani 1 1 d G U . . .
H40 H 0.424401 0.126457 -0.679563 0.112 Uiso 1 1 calc R U . . .
C41 C 0.39547(15) 0.10602(9) -0.5752(4) 0.079(2) Uani 1 1 d G U . . .
H41 H 0.387631 0.125447 -0.548206 0.095 Uiso 1 1 calc R U . . .
C42 C 0.38510(13) 0.07701(11) -0.5367(4) 0.070(2) Uani 1 1 d G U . . .
C43 C 0.39658(13) 0.04859(9) -0.5762(4) 0.071(2) Uani 1 1 d G U . . .
H43 H 0.389491 0.028755 -0.549854 0.085 Uiso 1 1 calc R U . . .
C44 C 0.41842(12) 0.04919(9) -0.6542(4) 0.072(2) Uani 1 1 d G U . . .
H44 H 0.426260 0.029764 -0.681210 0.087 Uiso 1 1 calc R U . . .
C45 C 0.2211(6) 0.1478(7) -0.2012(19) 0.060(5) Uani 0.682(13) 1 d . U P B 1
O5 O 0.2195(4) 0.1540(4) -0.1057(13) 0.076(4) Uani 0.682(13) 1 d . U P B 1
N9 N 0.2214(3) 0.1706(2) -0.2784(8) 0.071(3) Uani 0.682(13) 1 d D U P B 1
H9 H 0.224107 0.165075 -0.345851 0.086 Uiso 0.682(13) 1 calc R U P B 1
C46 C 0.2173(3) 0.2040(2) -0.2528(10) 0.071(3) Uani 0.682(13) 1 d D U P B 1
H46A H 0.202383 0.206227 -0.195384 0.085 Uiso 0.682(13) 1 calc R U P B 1
H46B H 0.209091 0.215616 -0.317807 0.085 Uiso 0.682(13) 1 calc R U P B 1
C47 C 0.2474(7) 0.2175(6) -0.215(3) 0.107(9) Uani 0.682(13) 1 d D U P B 1
H47A H 0.261862 0.214730 -0.273668 0.128 Uiso 0.682(13) 1 calc R U P B 1
H47B H 0.255408 0.204942 -0.152214 0.128 Uiso 0.682(13) 1 calc R U P B 1
N10 N 0.2477(3) 0.31688(19) -0.1134(9) 0.106(6) Uani 0.682(13) 1 d G U P B 1
C48 C 0.2719(3) 0.2967(3) -0.0814(11) 0.118(6) Uani 0.682(13) 1 d G U P B 1
H48 H 0.288446 0.304518 -0.036011 0.142 Uiso 0.682(13) 1 calc R U P B 1
C49 C 0.2717(3) 0.2651(3) -0.1157(11) 0.113(6) Uani 0.682(13) 1 d G U P B 1
H49 H 0.288166 0.251344 -0.093812 0.136 Uiso 0.682(13) 1 calc R U P B 1
C50 C 0.2474(3) 0.25371(18) -0.1821(10) 0.083(5) Uani 0.682(13) 1 d G U P B 1
C51 C 0.2233(3) 0.2739(2) -0.2141(12) 0.121(6) Uani 0.682(13) 1 d G U P B 1
H51 H 0.206710 0.266067 -0.259460 0.145 Uiso 0.682(13) 1 calc R U P B 1
C52 C 0.2235(3) 0.3055(2) -0.1798(11) 0.107(6) Uani 0.682(13) 1 d G U P B 1
H52 H 0.206990 0.319241 -0.201660 0.129 Uiso 0.682(13) 1 calc R U P B 1
C45B C 0.2307(16) 0.1503(17) -0.182(7) 0.084(13) Uani 0.318(13) 1 d . U P B 2
O5B O 0.2062(7) 0.1528(7) -0.128(3) 0.069(8) Uani 0.318(13) 1 d . U P B 2
N9B N 0.2475(8) 0.1689(7) -0.184(2) 0.106(9) Uani 0.318(13) 1 d D U P B 2
H9B1 H 0.266020 0.164312 -0.204601 0.127 Uiso 0.318(13) 1 calc R U P B 2
C46B C 0.2404(11) 0.2016(9) -0.154(4) 0.115(11) Uani 0.318(13) 1 d D U P B 2
H46C H 0.217752 0.204171 -0.157174 0.139 Uiso 0.318(13) 1 calc R U P B 2
H46D H 0.247832 0.204998 -0.077828 0.139 Uiso 0.318(13) 1 calc R U P B 2
C47B C 0.2534(15) 0.2261(11) -0.220(6) 0.083(12) Uani 0.318(13) 1 d D U P B 2
H47C H 0.243113 0.225749 -0.293628 0.099 Uiso 0.318(13) 1 calc R U P B 2
H47D H 0.275528 0.221939 -0.227387 0.099 Uiso 0.318(13) 1 calc R U P B 2
N10B N 0.2424(6) 0.3213(4) -0.1068(19) 0.099(10) Uani 0.318(13) 1 d G U P B 2
C48B C 0.2704(5) 0.3107(4) -0.1422(17) 0.089(9) Uani 0.318(13) 1 d G U P B 2
H48B H 0.287177 0.325009 -0.144869 0.106 Uiso 0.318(13) 1 calc R U P B 2
C49B C 0.2737(5) 0.2791(4) -0.1735(16) 0.069(7) Uani 0.318(13) 1 d G U P B 2
H49B H 0.292860 0.271805 -0.197680 0.083 Uiso 0.318(13) 1 calc R U P B 2
C50B C 0.2491(6) 0.2581(3) -0.170(2) 0.101(11) Uani 0.318(13) 1 d DG U P B 2
C51B C 0.2211(5) 0.2687(5) -0.134(2) 0.101(9) Uani 0.318(13) 1 d G U P B 2
H51B H 0.204292 0.254357 -0.131551 0.121 Uiso 0.318(13) 1 calc R U P B 2
C52B C 0.2177(5) 0.3003(6) -0.103(2) 0.110(10) Uani 0.318(13) 1 d G U P B 2
H52B H 0.198608 0.307561 -0.078738 0.132 Uiso 0.318(13) 1 calc R U P B 2
C53 C 0.2164(3) 0.0295(2) -0.1513(9) 0.107(4) Uani 1 1 d . U . . .
O6 O 0.2159(5) 0.0033(5) -0.1898(17) 0.058(4) Uani 0.51(2) 1 d . U P C 1
N11 N 0.2092(5) 0.0332(3) -0.0399(12) 0.076(5) Uani 0.51(2) 1 d D U P C 1
H11A H 0.208986 0.052425 -0.011048 0.092 Uiso 0.51(2) 1 calc R U P C 1
C54 C 0.2021(6) 0.0050(5) 0.0268(17) 0.083(6) Uani 0.51(2) 1 d D U P C 1
H54A H 0.204246 0.010468 0.104695 0.100 Uiso 0.51(2) 1 calc R U P C 1
H54B H 0.216485 -0.012622 0.012533 0.100 Uiso 0.51(2) 1 calc R U P C 1
C55 C 0.1688(6) -0.0051(6) -0.004(2) 0.102(7) Uani 0.51(2) 1 d D U P C 1
H55A H 0.166302 -0.010312 -0.082314 0.123 Uiso 0.51(2) 1 calc R U P C 1
H55B H 0.154125 0.011897 0.012950 0.123 Uiso 0.51(2) 1 calc R U P C 1
N12 N 0.1517(7) -0.0898(4) 0.189(2) 0.102(8) Uani 0.51(2) 1 d G U P C 1
C56 C 0.1684(6) -0.0926(3) 0.097(2) 0.115(11) Uani 0.51(2) 1 d G U P C 1
H56 H 0.175635 -0.112879 0.075456 0.138 Uiso 0.51(2) 1 calc R U P C 1
C57 C 0.1746(5) -0.0656(5) 0.0364(16) 0.086(7) Uani 0.51(2) 1 d G U P C 1
H57 H 0.186066 -0.067489 -0.026579 0.103 Uiso 0.51(2) 1 calc R U P C 1
C58 C 0.1641(5) -0.0359(3) 0.0681(15) 0.096(7) Uani 0.51(2) 1 d DG U P C 1
C59 C 0.1473(5) -0.0332(3) 0.1603(16) 0.100(7) Uani 0.51(2) 1 d G U P C 1
H59 H 0.140089 -0.012881 0.181870 0.120 Uiso 0.51(2) 1 calc R U P C 1
C60 C 0.1411(5) -0.0601(5) 0.2209(15) 0.093(8) Uani 0.51(2) 1 d G U P C 1
H60 H 0.129658 -0.058270 0.283907 0.111 Uiso 0.51(2) 1 calc R U P C 1
O6B O 0.2282(5) 0.0022(7) -0.178(2) 0.074(6) Uani 0.49(2) 1 d . U P C 2
N11B N 0.1881(5) 0.0359(4) -0.0884(16) 0.085(5) Uani 0.49(2) 1 d D U P C 2
H11B H 0.180270 0.055186 -0.082447 0.102 Uiso 0.49(2) 1 calc R U P C 2
C54B C 0.1745(7) 0.0078(6) -0.0379(18) 0.091(7) Uani 0.49(2) 1 d D U P C 2
H54C H 0.173933 -0.009920 -0.090761 0.109 Uiso 0.49(2) 1 calc R U P C 2
H54D H 0.153081 0.012887 -0.021518 0.109 Uiso 0.49(2) 1 calc R U P C 2
C55B C 0.1920(8) -0.0036(7) 0.068(3) 0.113(9) Uani 0.49(2) 1 d D U P C 2
H55C H 0.213524 -0.008384 0.052004 0.136 Uiso 0.49(2) 1 calc R U P C 2
H55D H 0.192268 0.013993 0.121474 0.136 Uiso 0.49(2) 1 calc R U P C 2
N12B N 0.1535(9) -0.0856(5) 0.211(2) 0.132(11) Uani 0.49(2) 1 d G U P C 2
C56B C 0.1703(8) -0.0888(3) 0.119(2) 0.084(7) Uani 0.49(2) 1 d G U P C 2
H56B H 0.173308 -0.109320 0.088642 0.100 Uiso 0.49(2) 1 calc R U P C 2
C57B C 0.1827(5) -0.0620(4) 0.0713(17) 0.087(8) Uani 0.49(2) 1 d G U P C 2
H57B H 0.194118 -0.064196 0.008397 0.105 Uiso 0.49(2) 1 calc R U P C 2
C58B C 0.1783(5) -0.0320(4) 0.1156(18) 0.095(7) Uani 0.49(2) 1 d DG U P C 2
C59B C 0.1615(5) -0.0287(4) 0.2076(19) 0.106(8) Uani 0.49(2) 1 d G U P C 2
H59B H 0.158473 -0.008210 0.237936 0.127 Uiso 0.49(2) 1 calc R U P C 2
C60B C 0.1491(7) -0.0555(6) 0.255(2) 0.117(10) Uani 0.49(2) 1 d G U P C 2
H60B H 0.137663 -0.053333 0.318183 0.140 Uiso 0.49(2) 1 calc R U P C 2
S1T S 0.32234(8) 0.39298(7) 0.8975(2) 0.1011(8) Uani 1 1 d D U . . .
O1T O 0.33872(19) 0.4030(2) 0.9966(7) 0.119(2) Uani 1 1 d D U . . .
O2T O 0.2927(2) 0.4050(3) 0.8886(8) 0.134(3) Uani 1 1 d D U . . .
O3T O 0.3253(3) 0.36052(19) 0.8714(7) 0.129(3) Uani 1 1 d D U . . .
C1T C 0.3423(4) 0.4128(4) 0.8020(13) 0.141(3) Uani 1 1 d D U . . .
F1T F 0.3713(3) 0.4051(3) 0.7950(9) 0.185(3) Uani 1 1 d D U . . .
F2T F 0.3432(3) 0.4445(2) 0.8120(10) 0.186(4) Uani 1 1 d D U . . .
F3T F 0.3303(4) 0.4075(3) 0.7036(9) 0.207(4) Uani 1 1 d D U . . .
S2T S 0.1738(2) 0.6743(2) 0.7376(8) 0.148(2) Uani 0.647(9) 1 d D U P D 1
O4T O 0.1874(3) 0.6527(3) 0.7898(9) 0.111(3) Uani 0.647(9) 1 d D U P D 1
O5T O 0.1680(6) 0.7086(5) 0.748(2) 0.162(5) Uani 0.647(9) 1 d D U P D 1
O6T O 0.1698(5) 0.6702(4) 0.5964(14) 0.145(4) Uani 0.647(9) 1 d D U P D 1
C2T C 0.1419(7) 0.6585(6) 0.753(2) 0.138(3) Uani 0.647(9) 1 d D U P D 1
F4T F 0.1304(3) 0.6577(3) 0.8554(9) 0.129(3) Uani 0.647(9) 1 d D U P D 1
F5T F 0.1346(4) 0.6284(3) 0.7207(11) 0.142(4) Uani 0.647(9) 1 d D U P D 1
F6T F 0.1132(4) 0.6692(4) 0.6634(12) 0.170(4) Uani 0.647(9) 1 d D U P D 1
S2U S 0.1667(2) 0.6762(3) 0.6875(10) 0.101(3) Uani 0.353(9) 1 d D U P D 2
O4U O 0.1909(6) 0.6697(6) 0.650(2) 0.113(6) Uani 0.353(9) 1 d D U P D 2
O5U O 0.1524(2) 0.6593(3) 0.7691(9) 0.031(3) Uani 0.353(9) 1 d D U P D 2
O6U O 0.1370(4) 0.6534(5) 0.6587(16) 0.088(4) Uani 0.353(9) 1 d D U P D 2
C2U C 0.1551(7) 0.7025(7) 0.770(2) 0.087(4) Uani 0.353(9) 1 d D U P D 2
F4U F 0.1741(5) 0.7120(5) 0.8530(17) 0.120(6) Uani 0.353(9) 1 d D U P D 2
F5U F 0.1331(4) 0.7187(4) 0.7593(15) 0.105(5) Uani 0.353(9) 1 d D U P D 2
F6U F 0.1730(4) 0.7119(4) 0.6741(15) 0.096(4) Uani 0.353(9) 1 d D U P D 2


_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 N10B 2.000(15) . ?
Ag1 N2 2.199(4) . ?
Ag1 N10 2.220(7) . ?
Ag1 O5 2.585(14) 7 ?
Ag2 N4 2.136(4) . ?
Ag2 N8 2.155(4) 3_457 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.507(9) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 C15 1.494(9) . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C23B 1.52(3) . ?
C5 C23 1.52(4) . ?
C6 H6 0.9500 . ?
C7 O1 1.244(9) . ?
C7 N1 1.337(11) . ?
N1 C8 1.443(11) . ?
N1 H1 0.8800 . ?
C8 C9 1.526(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C12 1.554(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N2 C10 1.3900 . ?
N2 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O2 1.230(10) . ?
C15 N3 1.324(12) . ?
N3 C16 1.448(12) . ?
N3 H3 0.8800 . ?
C16 C17 1.529(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.540(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N4 C18 1.3900 . ?
N4 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N5 1.28(4) . ?
C23 O3 1.30(4) . ?
N5 C24 1.50(2) . ?
N5 H5 0.8800 . ?
C24 C25 1.48(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C28 1.55(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N6 C26 1.3900 . ?
N6 C30 1.3900 . ?
N6 Ag3 2.137(15) 1_565 ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C23B N5B 1.22(4) . ?
C23B O3B 1.28(4) . ?
N5B C24B 1.41(3) . ?
N5B H5B 0.8800 . ?
C24B C25B 1.43(4) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C28B 1.51(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
N6B C26B 1.3900 . ?
N6B C30B 1.3900 . ?
N6B Ag3 2.182(16) 1_565 ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
Ag3 N12 2.143(13) . ?
Ag3 N12B 2.166(14) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 C37 1.477(10) . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 C45 1.50(3) . ?
C33 C45B 1.59(8) . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 C53 1.485(10) . ?
C36 H36 0.9500 . ?
C37 O4 1.210(10) . ?
C37 N7 1.362(13) . ?
N7 C38 1.445(11) . ?
N7 H7 0.8800 . ?
C38 C39 1.507(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C42 1.516(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
N8 C40 1.3900 . ?
N8 C44 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 O5 1.22(3) . ?
C45 N9 1.35(3) . ?
N9 C46 1.447(14) . ?
N9 H9 0.8800 . ?
C46 C47 1.48(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C50 1.57(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N10 C48 1.3900 . ?
N10 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C45B N9B 1.07(7) . ?
C45B O5B 1.30(9) . ?
N9B C46B 1.46(4) . ?
N9B H9B1 0.8800 . ?
C46B C47B 1.45(5) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B C50B 1.50(5) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
N10B C48B 1.3900 . ?
N10B C52B 1.3900 . ?
C48B C49B 1.3900 . ?
C48B H48B 0.9500 . ?
C49B C50B 1.3900 . ?
C49B H49B 0.9500 . ?
C50B C51B 1.3900 . ?
C51B C52B 1.3900 . ?
C51B H51B 0.9500 . ?
C52B H52B 0.9500 . ?
C53 O6 1.20(2) . ?
C53 O6B 1.31(3) . ?
C53 N11 1.437(17) . ?
C53 N11B 1.52(2) . ?
N11 C54 1.48(3) . ?
N11 H11A 0.8800 . ?
C54 C55 1.54(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C58 1.59(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N12 C56 1.3900 . ?
N12 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
N11B C54B 1.47(3) . ?
N11B H11B 0.8800 . ?
C54B C55B 1.55(4) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C58B 1.47(3) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
N12B C56B 1.3900 . ?
N12B C60B 1.3900 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B H60B 0.9500 . ?
S1T O2T 1.384(10) . ?
S1T O3T 1.406(8) . ?
S1T O1T 1.448(9) . ?
S1T C1T 1.717(15) . ?
C1T F3T 1.32(2) . ?
C1T F1T 1.314(18) . ?
C1T F2T 1.333(17) . ?
S2T O4T 1.244(13) . ?
S2T O5T 1.47(2) . ?
S2T C2T 1.56(3) . ?
S2T O6T 1.754(19) . ?
C2T F5T 1.36(3) . ?
C2T F4T 1.38(3) . ?
C2T F6T 1.69(3) . ?
S2U O4U 1.20(2) . ?
S2U O5U 1.405(18) . ?
S2U F6U 1.53(2) . ?
S2U O6U 1.64(2) . ?
S2U C2U 1.60(3) . ?
O5U O6U 1.51(2) . ?
C2U F5U 1.17(3) . ?
C2U F4U 1.35(3) . ?
C2U F6U 1.51(3) . ?

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
N10B Ag1 N2 153.0(8) . . ?
N2 Ag1 N10 159.0(4) . . ?
N10B Ag1 O5 87.8(8) . 7 ?
N2 Ag1 O5 109.6(4) . 7 ?
N10 Ag1 O5 84.2(5) . 7 ?
N4 Ag2 N8 174.79(19) . 3_457 ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 117.2(4) . . ?
C6 C1 C7 122.8(4) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C15 117.5(4) . . ?
C4 C3 C15 122.5(4) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C23B 124.0(14) . . ?
C4 C5 C23B 115.2(14) . . ?
C6 C5 C23 115.8(14) . . ?
C4 C5 C23 123.2(13) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 C7 N1 120.6(8) . . ?
O1 C7 C1 120.8(7) . . ?
N1 C7 C1 118.5(6) . . ?
C7 N1 C8 121.5(7) . . ?
C7 N1 H1 119.2 . . ?
C8 N1 H1 119.2 . . ?
N1 C8 C9 111.1(7) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C12 108.6(7) . . ?
C8 C9 H9A 110.0 . . ?
C12 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
C12 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
C10 N2 C14 120.0 . . ?
C10 N2 Ag1 120.3(3) . . ?
C14 N2 Ag1 119.7(3) . . ?
C11 C10 N2 120.0 . . ?
C11 C10 H10 120.0 . . ?
N2 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C9 120.4(5) . . ?
C11 C12 C9 119.6(5) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 N2 120.0 . . ?
C13 C14 H14 120.0 . . ?
N2 C14 H14 120.0 . . ?
O2 C15 N3 121.2(8) . . ?
O2 C15 C3 120.6(7) . . ?
N3 C15 C3 118.2(7) . . ?
C15 N3 C16 123.5(8) . . ?
C15 N3 H3 118.2 . . ?
C16 N3 H3 118.2 . . ?
N3 C16 C17 111.2(8) . . ?
N3 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N3 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C20 111.4(7) . . ?
C16 C17 H17A 109.4 . . ?
C20 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C20 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 N4 C22 120.0 . . ?
C18 N4 Ag2 119.8(3) . . ?
C22 N4 Ag2 120.2(3) . . ?
C19 C18 N4 120.0 . . ?
C19 C18 H18 120.0 . . ?
N4 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C17 120.1(4) . . ?
C19 C20 C17 119.8(4) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 N4 120.0 . . ?
C21 C22 H22 120.0 . . ?
N4 C22 H22 120.0 . . ?
N5 C23 O3 122(3) . . ?
N5 C23 C5 121(3) . . ?
O3 C23 C5 115(2) . . ?
C23 N5 C24 126(2) . . ?
C23 N5 H5 116.8 . . ?
C24 N5 H5 116.8 . . ?
C25 C24 N5 111(2) . . ?
C25 C24 H24A 109.4 . . ?
N5 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N5 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C28 100(3) . . ?
C24 C25 H25A 111.8 . . ?
C28 C25 H25A 111.8 . . ?
C24 C25 H25B 111.8 . . ?
C28 C25 H25B 111.8 . . ?
H25A C25 H25B 109.5 . . ?
C26 N6 C30 120.0 . . ?
C26 N6 Ag3 117.2(12) . 1_565 ?
C30 N6 Ag3 122.3(12) . 1_565 ?
N6 C26 C27 120.0 . . ?
N6 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C25 117.1(17) . . ?
C29 C28 C25 122.8(18) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 N6 120.0 . . ?
C29 C30 H30 120.0 . . ?
N6 C30 H30 120.0 . . ?
N5B C23B O3B 131(3) . . ?
N5B C23B C5 123(3) . . ?
O3B C23B C5 103(3) . . ?
C23B N5B C24B 118(3) . . ?
C23B N5B H5B 120.8 . . ?
C24B N5B H5B 120.8 . . ?
N5B C24B C25B 115(2) . . ?
N5B C24B H24C 108.6 . . ?
C25B C24B H24C 108.6 . . ?
N5B C24B H24D 108.6 . . ?
C25B C24B H24D 108.6 . . ?
H24C C24B H24D 107.6 . . ?
C24B C25B C28B 124(3) . . ?
C24B C25B H25C 106.4 . . ?
C28B C25B H25C 106.4 . . ?
C24B C25B H25D 106.4 . . ?
C28B C25B H25D 106.4 . . ?
H25C C25B H25D 106.5 . . ?
C26B N6B C30B 120.0 . . ?
C27B C26B N6B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
N6B C26B H26B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B C25B 122(2) . . ?
C29B C28B C25B 116(2) . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C29B C30B N6B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
N6B C30B H30B 120.0 . . ?
N6 Ag3 N12 156.5(10) 1_545 . ?
N6 Ag3 N6B 13.5(10) 1_545 1_545 ?
N12 Ag3 N6B 168.0(9) . 1_545 ?
C32 C31 C36 120.0 . . ?
C32 C31 C37 123.0(4) . . ?
C36 C31 C37 116.8(4) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 C45 123.5(12) . . ?
C34 C33 C45 116.4(12) . . ?
C32 C33 C45B 117(3) . . ?
C34 C33 C45B 121(3) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C53 124.6(5) . . ?
C36 C35 C53 115.4(5) . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
O4 C37 N7 120.7(9) . . ?
O4 C37 C31 122.5(8) . . ?
N7 C37 C31 116.8(7) . . ?
C37 N7 C38 124.1(8) . . ?
C37 N7 H7 117.9 . . ?
C38 N7 H7 117.9 . . ?
N7 C38 C39 113.8(7) . . ?
N7 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
N7 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 C42 110.7(6) . . ?
C38 C39 H39A 109.5 . . ?
C42 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C42 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C40 N8 C44 120.0 . . ?
C40 N8 Ag2 118.5(2) . 3_543 ?
C44 N8 Ag2 121.5(2) . 3_543 ?
C41 C40 N8 120.0 . . ?
C41 C40 H40 120.0 . . ?
N8 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 C39 120.9(4) . . ?
C41 C42 C39 119.1(4) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 N8 120.0 . . ?
C43 C44 H44 120.0 . . ?
N8 C44 H44 120.0 . . ?
O5 C45 N9 122(2) . . ?
O5 C45 C33 118(2) . . ?
N9 C45 C33 117.2(19) . . ?
C45 O5 Ag1 124.8(18) . 7 ?
C45 N9 C46 121.6(14) . . ?
C45 N9 H9 119.2 . . ?
C46 N9 H9 119.2 . . ?
N9 C46 C47 108.7(14) . . ?
N9 C46 H46A 110.0 . . ?
C47 C46 H46A 110.0 . . ?
N9 C46 H46B 110.0 . . ?
C47 C46 H46B 110.0 . . ?
H46A C46 H46B 108.3 . . ?
C46 C47 C50 116(2) . . ?
C46 C47 H47A 108.3 . . ?
C50 C47 H47A 108.3 . . ?
C46 C47 H47B 108.3 . . ?
C50 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C48 N10 C52 120.0 . . ?
C48 N10 Ag1 123.3(5) . . ?
C52 N10 Ag1 116.1(5) . . ?
N10 C48 C49 120.0 . . ?
N10 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 C47 118.5(15) . . ?
C51 C50 C47 121.5(15) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 N10 120.0 . . ?
C51 C52 H52 120.0 . . ?
N10 C52 H52 120.0 . . ?
N9B C45B O5B 122(7) . . ?
N9B C45B C33 128(7) . . ?
O5B C45B C33 109(5) . . ?
C45B N9B C46B 122(5) . . ?
C45B N9B H9B1 119.2 . . ?
C46B N9B H9B1 119.2 . . ?
C47B C46B N9B 115(4) . . ?
C47B C46B H46C 108.5 . . ?
N9B C46B H46C 108.5 . . ?
C47B C46B H46D 108.5 . . ?
N9B C46B H46D 108.5 . . ?
H46C C46B H46D 107.5 . . ?
C46B C47B C50B 110(4) . . ?
C46B C47B H47C 109.7 . . ?
C50B C47B H47C 109.7 . . ?
C46B C47B H47D 109.7 . . ?
C50B C47B H47D 109.7 . . ?
H47C C47B H47D 108.2 . . ?
C48B N10B C52B 120.0 . . ?
C48B N10B Ag1 116.0(13) . . ?
C52B N10B Ag1 123.6(13) . . ?
N10B C48B C49B 120.0 . . ?
N10B C48B H48B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C49B C50B C51B 120.0 . . ?
C49B C50B C47B 116(3) . . ?
C51B C50B C47B 123(3) . . ?
C52B C51B C50B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C51B C52B N10B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
N10B C52B H52B 120.0 . . ?
O6 C53 N11 118.8(14) . . ?
O6 C53 C35 125.0(13) . . ?
O6B C53 C35 117.4(15) . . ?
N11 C53 C35 115.7(8) . . ?
O6B C53 N11B 129.1(16) . . ?
C35 C53 N11B 112.3(10) . . ?
C53 N11 C54 120.5(12) . . ?
C53 N11 H11A 119.8 . . ?
C54 N11 H11A 119.8 . . ?
N11 C54 C55 108(2) . . ?
N11 C54 H54A 110.2 . . ?
C55 C54 H54A 110.2 . . ?
N11 C54 H54B 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
C54 C55 C58 103(2) . . ?
C54 C55 H55A 111.1 . . ?
C58 C55 H55A 111.1 . . ?
C54 C55 H55B 111.1 . . ?
C58 C55 H55B 111.1 . . ?
H55A C55 H55B 109.0 . . ?
C56 N12 C60 120.0 . . ?
C56 N12 Ag3 122.3(13) . . ?
C60 N12 Ag3 117.6(13) . . ?
C57 C56 N12 120.0 . . ?
C57 C56 H56 120.0 . . ?
N12 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 C55 118.9(16) . . ?
C57 C58 C55 120.9(16) . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 N12 120.0 . . ?
C59 C60 H60 120.0 . . ?
N12 C60 H60 120.0 . . ?
C54B N11B C53 115.5(17) . . ?
C54B N11B H11B 122.3 . . ?
C53 N11B H11B 122.3 . . ?
N11B C54B C55B 114(2) . . ?
N11B C54B H54C 108.6 . . ?
C55B C54B H54C 108.6 . . ?
N11B C54B H54D 108.6 . . ?
C55B C54B H54D 108.6 . . ?
H54C C54B H54D 107.6 . . ?
C58B C55B C54B 113(3) . . ?
C58B C55B H55C 108.9 . . ?
C54B C55B H55C 108.9 . . ?
C58B C55B H55D 108.9 . . ?
C54B C55B H55D 108.9 . . ?
H55C C55B H55D 107.7 . . ?
C56B N12B C60B 120.0 . . ?
C56B N12B Ag3 115.2(14) . . ?
C60B N12B Ag3 124.0(13) . . ?
N12B C56B C57B 120.0 . . ?
N12B C56B H56B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C57B C58B C55B 120.5(18) . . ?
C59B C58B C55B 119.5(18) . . ?
C58B C59B C60B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C59B C60B N12B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
N12B C60B H60B 120.0 . . ?
O2T S1T O3T 115.5(7) . . ?
O2T S1T O1T 112.2(6) . . ?
O3T S1T O1T 115.4(6) . . ?
O2T S1T C1T 105.7(7) . . ?
O3T S1T C1T 104.8(7) . . ?
O1T S1T C1T 101.3(8) . . ?
F3T C1T F1T 103.5(14) . . ?
F3T C1T F2T 105.2(13) . . ?
F1T C1T F2T 103.0(15) . . ?
F3T C1T S1T 111.3(13) . . ?
F1T C1T S1T 116.7(11) . . ?
F2T C1T S1T 115.6(11) . . ?
O4T S2T O5T 138.4(13) . . ?
O4T S2T C2T 91.9(14) . . ?
O5T S2T C2T 104.1(15) . . ?
O4T S2T O6T 117.7(10) . . ?
O5T S2T O6T 99.9(12) . . ?
C2T S2T O6T 92.3(13) . . ?
F5T C2T F4T 98.9(19) . . ?
F5T C2T S2T 124(2) . . ?
F4T C2T S2T 119(2) . . ?
F5T C2T F6T 84.0(16) . . ?
F4T C2T F6T 108(2) . . ?
S2T C2T F6T 116.3(18) . . ?
O4U S2U O5U 126.0(16) . . ?
O4U S2U F6U 90.9(15) . . ?
O5U S2U F6U 131.2(12) . . ?
O4U S2U O6U 119.0(17) . . ?
O5U S2U O6U 59.0(9) . . ?
F6U S2U O6U 133.8(12) . . ?
O4U S2U C2U 135.5(18) . . ?
O5U S2U C2U 73.9(14) . . ?
F6U S2U C2U 57.4(13) . . ?
O6U S2U C2U 105.4(14) . . ?
S2U O5U O6U 68.1(10) . . ?
O5U O6U S2U 52.9(8) . . ?
F5U C2U F4U 112(3) . . ?
F5U C2U F6U 102(2) . . ?
F4U C2U F6U 101(2) . . ?
F5U C2U S2U 128(2) . . ?
F4U C2U S2U 119(2) . . ?
F6U C2U S2U 59.0(13) . . ?
C2U F6U S2U 63.6(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5 O6T 0.88 1.63 2.24(3) 124.1 . yes
N5 H5 F6T 0.88 2.47 3.26(2) 149.6 . yes
N7 H7 O4T 0.88 2.11 2.987(13) 171.1 4_545 yes
N9B H9B1 O4U 0.88 1.97 2.70(4) 138.7 4_545 yes
N11 H11A O2T 0.88 2.34 3.197(17) 163.5 7_556 yes
N11B H11B O1T 0.88 2.23 3.05(2) 156.1 7_556 yes

_refine_diff_density_max         3.359
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.141





















_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, Chloroform'
_chemical_properties_physical    Air-sensitive
