# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_16035
_audit_block_doi                 10.5517/ccdc.csd.cc1mnbk5
_database_code_depnum_ccdc_archive 'CCDC 1509097'
loop_
_audit_author_name
_audit_author_address
'Azza A. Hassoon'
;Chemistry department, Faculty of Science, Mansoura University
Egypt
;
_audit_update_record             
;
2017-01-19 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Bis-(triphenylphosphine)- ?3-2,4,6-tris-(2-pyridyl)-1,3,5-triazine silver (I) perchlorate ethanol mono solvate'
_chemical_name_common            ?
_chemical_melting_point          '> 673 K'
_chemical_formula_moiety         'C54 H42 Ag N6 P2, Cl O4, O1 C2 H6'
_chemical_formula_sum            'C56 H48 Ag Cl N6 O5 P2'
_chemical_formula_weight         1090.26

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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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'

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

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

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

_cell_length_a                   9.9899(11)
_cell_length_b                   14.6866(16)
_cell_length_c                   17.880(2)
_cell_angle_alpha                88.277(5)
_cell_angle_beta                 77.431(4)
_cell_angle_gamma                78.288(5)
_cell_volume                     2506.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      3.95
_cell_measurement_theta_max      68.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    4.773
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3190
_exptl_absorpt_correction_T_max  0.4672
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker-Nonius FR591 Cu rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21420
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         68.414
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9013
_reflns_number_gt                8814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker-Nonius FR591 rotating Cu anode, MACH3 Nonius four-circle 
 goniometer, Bruker APEX-II CCD detector, Kryoflex low temperature device 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+1.8191P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9013
_refine_ls_number_parameters     693
_refine_ls_number_restraints     736
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.65305(2) 0.28389(2) 0.77794(2) 0.01628(6) Uani 1 1 d . U . . .
N1 N 0.8929(2) 0.16945(13) 0.70694(11) 0.0193(4) Uani 1 1 d . U . . .
C1 C 0.9193(3) 0.07671(16) 0.70692(14) 0.0230(5) Uani 1 1 d . U . . .
H1 H 0.8666 0.0464 0.7471 0.028 Uiso 1 1 calc R U . . .
C2 C 1.0197(3) 0.02218(17) 0.65111(16) 0.0280(5) Uani 1 1 d . U . . .
H2 H 1.0358 -0.0437 0.6535 0.034 Uiso 1 1 calc R U . . .
C3 C 1.0964(3) 0.06601(18) 0.59174(18) 0.0345(6) Uani 1 1 d . U . . .
H3 H 1.1644 0.0304 0.5522 0.041 Uiso 1 1 calc R U . . .
C4 C 1.0722(3) 0.16230(17) 0.59100(16) 0.0278(5) Uani 1 1 d . U . . .
H4 H 1.1231 0.1944 0.5514 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9709(2) 0.21039(15) 0.65030(13) 0.0175(4) Uani 1 1 d . U . . .
C6 C 0.9413(2) 0.31386(15) 0.65002(12) 0.0159(4) Uani 1 1 d . U . . .
N2 N 0.5753(2) 0.46165(13) 0.77375(11) 0.0181(4) Uani 1 1 d . U . . .
C7 C 0.4503(2) 0.51018(17) 0.80984(13) 0.0211(5) Uani 1 1 d . U . . .
H7 H 0.3924 0.4796 0.8473 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4016(2) 0.60277(17) 0.79513(14) 0.0232(5) Uani 1 1 d . U . . .
H8 H 0.3115 0.6343 0.8211 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4862(3) 0.64854(17) 0.74204(15) 0.0257(5) Uani 1 1 d . U . . .
H9 H 0.4548 0.7118 0.7305 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6184(3) 0.60033(16) 0.70575(14) 0.0223(5) Uani 1 1 d . U . . .
H10 H 0.6801 0.6302 0.6700 0.027 Uiso 1 1 calc DR U . . .
C11 C 0.6574(2) 0.50709(15) 0.72330(12) 0.0169(4) Uani 1 1 d . U . . .
C12 C 0.7952(2) 0.45182(15) 0.68353(12) 0.0157(4) Uani 1 1 d . U . . .
N3 N 0.81834(19) 0.35901(12) 0.69160(10) 0.0156(4) Uani 1 1 d . U . . .
N4 N 1.0391(2) 0.35382(13) 0.60637(11) 0.0177(4) Uani 1 1 d . U . . .
N5 N 0.8853(2) 0.49868(13) 0.64115(11) 0.0182(4) Uani 1 1 d . U . . .
C13 C 1.0067(2) 0.44651(15) 0.60472(13) 0.0172(4) Uani 1 1 d D U . . .
C14 C 1.1134(2) 0.49584(16) 0.55967(13) 0.0185(4) Uani 1 1 d D U . . .
C15A C 1.2390(18) 0.4438(17) 0.5191(8) 0.0214(7) Uani 0.64(2) 1 d D U P A 1
H15A H 1.2566 0.3778 0.5178 0.026 Uiso 0.64(2) 1 calc R U P A 1
C15B C 1.081(4) 0.591(2) 0.564(2) 0.0258(7) Uani 0.36(2) 1 d D U P A 2
H15B H 0.9939 0.6248 0.5922 0.031 Uiso 0.36(2) 1 calc R U P A 2
C16 C 1.3364(3) 0.49270(19) 0.48094(15) 0.0269(5) Uani 1 1 d D U . . .
H16 H 1.4234 0.4598 0.4522 0.032 Uiso 1 1 calc R U . A 1
C17 C 1.3102(3) 0.58872(19) 0.48363(16) 0.0297(6) Uani 1 1 d . U . . .
H17 H 1.3787 0.6221 0.4582 0.036 Uiso 1 1 calc R U . . .
C18 C 1.1817(3) 0.63471(18) 0.52424(18) 0.0325(6) Uani 1 1 d D U . . .
H18 H 1.1621 0.7008 0.5261 0.039 Uiso 1 1 calc DR U . A 1
N6A N 1.0835(17) 0.5894(10) 0.5612(11) 0.0258(7) Uani 0.64(2) 1 d D U P A 1
N6B N 1.234(3) 0.447(2) 0.5189(12) 0.0214(7) Uani 0.36(2) 1 d D U P A 2
P1 P 0.66238(5) 0.25905(4) 0.91443(3) 0.01431(11) Uani 1 1 d . U . . .
C21 C 0.7590(2) 0.14296(15) 0.92977(13) 0.0183(4) Uani 1 1 d . U . . .
C22 C 0.6937(3) 0.07560(17) 0.97021(15) 0.0249(5) Uani 1 1 d . U . . .
H22 H 0.5977 0.0911 0.9953 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7691(3) -0.01430(18) 0.97384(16) 0.0319(6) Uani 1 1 d . U . . .
H23 H 0.7245 -0.0599 1.0019 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9078(3) -0.03817(18) 0.93725(16) 0.0314(6) Uani 1 1 d . U . . .
H24 H 0.9579 -0.1002 0.9393 0.038 Uiso 1 1 calc R U . . .
C25 C 0.9742(3) 0.02830(19) 0.89736(15) 0.0301(6) Uani 1 1 d . U . . .
H25 H 1.0704 0.0122 0.8728 0.036 Uiso 1 1 calc R U . . .
C26 C 0.9000(3) 0.11869(17) 0.89322(14) 0.0242(5) Uani 1 1 d . U . . .
H26 H 0.9455 0.1641 0.8654 0.029 Uiso 1 1 calc R U . . .
C31 C 0.4929(2) 0.26431(14) 0.98073(13) 0.0161(4) Uani 1 1 d . U . . .
C32 C 0.4789(2) 0.26636(16) 1.06020(13) 0.0210(5) Uani 1 1 d . U . . .
H32 H 0.5573 0.2700 1.0811 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3508(3) 0.26304(17) 1.10890(14) 0.0247(5) Uani 1 1 d . U . . .
H33 H 0.3421 0.2643 1.1629 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2355(3) 0.25785(16) 1.07872(15) 0.0242(5) Uani 1 1 d . U . . .
H34 H 0.1485 0.2542 1.1119 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2480(3) 0.25795(16) 0.99983(14) 0.0221(5) Uani 1 1 d . U . . .
H35 H 0.1687 0.2559 0.9792 0.027 Uiso 1 1 calc R U . . .
C36 C 0.3756(2) 0.26107(15) 0.95097(13) 0.0178(4) Uani 1 1 d . U . . .
H36 H 0.3833 0.2610 0.8971 0.021 Uiso 1 1 calc R U . . .
C41 C 0.7408(2) 0.33840(15) 0.95980(12) 0.0163(4) Uani 1 1 d . U . . .
C42 C 0.8257(2) 0.31122(16) 1.01206(13) 0.0193(4) Uani 1 1 d . U . . .
H42 H 0.8495 0.2475 1.0246 0.023 Uiso 1 1 calc R U . . .
C43 C 0.8757(2) 0.37796(17) 1.04600(14) 0.0228(5) Uani 1 1 d . U . . .
H43 H 0.9340 0.3596 1.0815 0.027 Uiso 1 1 calc R U . . .
C44 C 0.8403(3) 0.47107(17) 1.02807(14) 0.0238(5) Uani 1 1 d . U . . .
H44 H 0.8741 0.5163 1.0516 0.029 Uiso 1 1 calc R U . . .
C45 C 0.7560(3) 0.49824(17) 0.97613(15) 0.0254(5) Uani 1 1 d . U . . .
H45 H 0.7318 0.5621 0.9640 0.030 Uiso 1 1 calc R U . . .
C46 C 0.7069(2) 0.43187(16) 0.94169(14) 0.0208(5) Uani 1 1 d . U . . .
H46 H 0.6499 0.4504 0.9056 0.025 Uiso 1 1 calc R U . . .
P2 P 0.48116(6) 0.22755(4) 0.72002(3) 0.01562(12) Uani 1 1 d . U . . .
C51 C 0.3101(2) 0.30729(16) 0.74316(13) 0.0182(4) Uani 1 1 d . U . . .
C52 C 0.1946(3) 0.28606(17) 0.79417(14) 0.0234(5) Uani 1 1 d . U . . .
H52 H 0.1981 0.2250 0.8138 0.028 Uiso 1 1 calc R U . . .
C53 C 0.0739(3) 0.3538(2) 0.81665(15) 0.0287(5) Uani 1 1 d . U . . .
H53 H -0.0045 0.3389 0.8517 0.034 Uiso 1 1 calc R U . . .
C54 C 0.0672(3) 0.44314(19) 0.78815(15) 0.0292(5) Uani 1 1 d . U . . .
H54 H -0.0152 0.4894 0.8040 0.035 Uiso 1 1 calc R U . . .
C55 C 0.1815(3) 0.46467(17) 0.73640(15) 0.0257(5) Uani 1 1 d . U . . .
H55 H 0.1770 0.5256 0.7164 0.031 Uiso 1 1 calc R U . . .
C56 C 0.3023(3) 0.39715(16) 0.71392(14) 0.0217(5) Uani 1 1 d . U . . .
H56 H 0.3802 0.4121 0.6784 0.026 Uiso 1 1 calc R U . . .
C61 C 0.4474(2) 0.11411(15) 0.75431(13) 0.0193(4) Uani 1 1 d . U . . .
C62 C 0.5187(3) 0.06861(16) 0.80769(13) 0.0217(5) Uani 1 1 d . U . . .
H62 H 0.5825 0.0972 0.8263 0.026 Uiso 1 1 calc R U . . .
C63 C 0.4974(3) -0.01859(17) 0.83410(15) 0.0275(5) Uani 1 1 d . U . . .
H63 H 0.5470 -0.0496 0.8703 0.033 Uiso 1 1 calc R U . . .
C64 C 0.4036(3) -0.05996(17) 0.80739(15) 0.0279(5) Uani 1 1 d . U . . .
H64 H 0.3877 -0.1189 0.8260 0.034 Uiso 1 1 calc R U . . .
C65 C 0.3329(3) -0.01539(17) 0.75341(15) 0.0276(5) Uani 1 1 d . U . . .
H65 H 0.2694 -0.0442 0.7347 0.033 Uiso 1 1 calc R U . . .
C66 C 0.3550(3) 0.07151(17) 0.72668(15) 0.0247(5) Uani 1 1 d . U . . .
H66 H 0.3070 0.1018 0.6896 0.030 Uiso 1 1 calc R U . . .
C71 C 0.5175(2) 0.21237(15) 0.61580(13) 0.0184(4) Uani 1 1 d . U . . .
C72 C 0.4152(3) 0.2333(2) 0.57340(15) 0.0290(5) Uani 1 1 d . U . . .
H72 H 0.3213 0.2589 0.5980 0.035 Uiso 1 1 calc R U . . .
C73 C 0.4501(3) 0.2167(2) 0.49430(16) 0.0387(7) Uani 1 1 d . U . . .
H73 H 0.3793 0.2308 0.4654 0.046 Uiso 1 1 calc R U . . .
C74 C 0.5864(3) 0.1801(2) 0.45764(15) 0.0337(6) Uani 1 1 d . U . . .
H74 H 0.6095 0.1696 0.4038 0.040 Uiso 1 1 calc R U . . .
C75 C 0.6888(3) 0.15895(16) 0.49984(15) 0.0263(5) Uani 1 1 d . U . . .
H75 H 0.7825 0.1332 0.4749 0.032 Uiso 1 1 calc R U . . .
C76 C 0.6557(3) 0.17498(16) 0.57841(14) 0.0221(5) Uani 1 1 d . U . . .
H76 H 0.7269 0.1606 0.6070 0.026 Uiso 1 1 calc R U . . .
Cl1S Cl 0.90415(8) 0.21318(5) 0.23621(5) 0.02270(19) Uani 0.874(2) 1 d D U P B
1
O1S O 1.0324(3) 0.1457(2) 0.2257(2) 0.0302(7) Uani 0.874(2) 1 d D U P B 1
O2S O 0.9318(3) 0.30539(17) 0.22831(17) 0.0301(6) Uani 0.874(2) 1 d D U P B 1
O3S O 0.8167(2) 0.20267(16) 0.31034(13) 0.0369(5) Uani 0.874(2) 1 d D U P B 1
O4S O 0.8312(3) 0.19877(15) 0.17728(14) 0.0364(5) Uani 0.874(2) 1 d D U P B 1
Cl1U Cl 0.9338(6) 0.2204(4) 0.2619(4) 0.02270(19) Uani 0.126(2) 1 d D U P B 2
O1U O 1.059(2) 0.152(2) 0.2363(19) 0.0302(7) Uani 0.126(2) 1 d D U P B 2
O2U O 0.958(3) 0.3112(12) 0.2444(15) 0.0301(6) Uani 0.126(2) 1 d D U P B 2
O3U O 0.9230(17) 0.2186(11) 0.3441(7) 0.0369(5) Uani 0.126(2) 1 d D U P B 2
O4U O 0.8043(15) 0.1989(11) 0.2478(10) 0.0364(5) Uani 0.126(2) 1 d D U P B 2
O1TA O 0.8246(3) 0.72737(18) 0.58580(16) 0.0334(6) Uani 0.753(3) 1 d D U P C 1
H1TA H 0.888(4) 0.679(2) 0.5852(14) 0.040 Uiso 0.753(3) 1 d D U P C 1
C1TA C 0.8393(5) 0.7828(3) 0.6418(3) 0.0457(11) Uani 0.753(3) 1 d D U P C 1
H1T1 H 0.9338 0.7979 0.6291 0.055 Uiso 0.753(3) 1 calc R U P C 1
H1T2 H 0.8295 0.7495 0.6911 0.055 Uiso 0.753(3) 1 calc R U P C 1
C2TA C 0.7294(6) 0.8717(4) 0.6497(4) 0.0594(14) Uani 0.753(3) 1 d D U P C 1
H2T1 H 0.7408 0.9111 0.6902 0.089 Uiso 0.753(3) 1 calc R U P C 1
H2T2 H 0.7401 0.9048 0.6011 0.089 Uiso 0.753(3) 1 calc R U P C 1
H2T3 H 0.6360 0.8566 0.6630 0.089 Uiso 0.753(3) 1 calc R U P C 1
O1TB O 0.7057(13) 0.9231(8) 0.6163(8) 0.0334(6) Uani 0.161(2) 1 d D U P D 2
H1TB H 0.703(16) 0.928(9) 0.569(2) 0.040 Uiso 0.161(2) 1 d D U P D 2
C1TB C 0.8161(19) 0.8410(13) 0.6130(8) 0.0457(11) Uani 0.161(2) 1 d D U P D 2
H1T3 H 0.9061 0.8599 0.6120 0.055 Uiso 0.161(2) 1 calc R U P D 2
H1T4 H 0.8261 0.8048 0.5656 0.055 Uiso 0.161(2) 1 calc R U P D 2
C2TB C 0.782(3) 0.7838(9) 0.6797(12) 0.0594(14) Uani 0.161(2) 1 d D U P D 2
H2T4 H 0.8569 0.7285 0.6772 0.089 Uiso 0.161(2) 1 calc R U P D 2
H2T5 H 0.7733 0.8196 0.7265 0.089 Uiso 0.161(2) 1 calc R U P D 2
H2T6 H 0.6936 0.7646 0.6802 0.089 Uiso 0.161(2) 1 calc DR U P D 2
O1TC O 0.701(3) 0.8385(19) 0.6683(16) 0.0334(6) Uani 0.086(3) 1 d D U P E 3
H1TC H 0.734(15) 0.84(2) 0.707(9) 0.040 Uiso 0.086(3) 1 d D U P E 3
C1TC C 0.813(3) 0.7793(19) 0.6195(16) 0.0457(11) Uani 0.086(3) 1 d D U P E 3
H1T5 H 0.8459 0.8125 0.5722 0.055 Uiso 0.086(3) 1 calc R U P E 3
H1T6 H 0.7811 0.7241 0.6048 0.055 Uiso 0.086(3) 1 calc DR U P E 3
C2TC C 0.928(3) 0.750(3) 0.6603(14) 0.0594(14) Uani 0.086(3) 1 d D U P E 3
H2T7 H 1.0063 0.7089 0.6269 0.089 Uiso 0.086(3) 1 calc DR U P E 3
H2T8 H 0.9593 0.8051 0.6743 0.089 Uiso 0.086(3) 1 calc R U P E 3
H2T9 H 0.8947 0.7169 0.7068 0.089 Uiso 0.086(3) 1 calc R U P E 3


_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 N3 2.4197(18) . ?
Ag1 P2 2.4715(6) . ?
Ag1 P1 2.4757(6) . ?
Ag1 N2 2.5719(19) . ?
Ag1 N1 2.711(2) . ?
N1 C1 1.334(3) . ?
N1 C5 1.343(3) . ?
C1 C2 1.389(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.488(3) . ?
C6 N4 1.335(3) . ?
C6 N3 1.343(3) . ?
N2 C11 1.340(3) . ?
N2 C7 1.341(3) . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.488(3) . ?
C12 N5 1.335(3) . ?
C12 N3 1.344(3) . ?
N4 C13 1.335(3) . ?
N5 C13 1.338(3) . ?
C13 C14 1.488(3) . ?
C14 N6B 1.34(3) . ?
C14 N6A 1.345(14) . ?
C14 C15B 1.38(3) . ?
C14 C15A 1.39(2) . ?
C15A C16 1.376(17) . ?
C15A H15A 0.9500 . ?
C15B C18 1.36(3) . ?
C15B H15B 0.9500 . ?
C16 N6B 1.38(2) . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 N6A 1.342(14) . ?
C18 H18 0.9500 . ?
P1 C21 1.825(2) . ?
P1 C41 1.826(2) . ?
P1 C31 1.832(2) . ?
C21 C22 1.393(3) . ?
C21 C26 1.396(3) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.397(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.391(3) . ?
C41 C42 1.392(3) . ?
C42 C43 1.394(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
P2 C61 1.828(2) . ?
P2 C71 1.831(2) . ?
P2 C51 1.836(2) . ?
C51 C52 1.390(3) . ?
C51 C56 1.398(3) . ?
C52 C53 1.390(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.389(3) . ?
C61 C66 1.393(3) . ?
C62 C63 1.393(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.382(4) . ?
C71 C76 1.403(3) . ?
C72 C73 1.397(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.380(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.387(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
Cl1S O1S 1.432(2) . ?
Cl1S O2S 1.433(2) . ?
Cl1S O3S 1.443(2) . ?
Cl1S O4S 1.448(3) . ?
Cl1U O2U 1.416(14) . ?
Cl1U O1U 1.430(14) . ?
Cl1U O3U 1.450(12) . ?
Cl1U O4U 1.466(12) . ?
O1TA C1TA 1.360(5) . ?
O1TA H1TA 0.854(15) . ?
C1TA C2TA 1.514(6) . ?
C1TA H1T1 0.9900 . ?
C1TA H1T2 0.9900 . ?
C2TA H2T1 0.9800 . ?
C2TA H2T2 0.9800 . ?
C2TA H2T3 0.9800 . ?
O1TB C1TB 1.452(16) . ?
O1TB H1TB 0.844(15) . ?
C1TB C2TB 1.457(17) . ?
C1TB H1T3 0.9900 . ?
C1TB H1T4 0.9900 . ?
C2TB H2T4 0.9800 . ?
C2TB H2T5 0.9800 . ?
C2TB H2T6 0.9800 . ?
O1TC C1TC 1.411(19) . ?
O1TC H1TC 0.845(16) . ?
C1TC C2TC 1.479(19) . ?
C1TC H1T5 0.9900 . ?
C1TC H1T6 0.9900 . ?
C2TC H2T7 0.9800 . ?
C2TC H2T8 0.9800 . ?
C2TC H2T9 0.9800 . ?

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
N3 Ag1 P2 115.80(4) . . ?
N3 Ag1 P1 122.00(4) . . ?
P2 Ag1 P1 122.154(19) . . ?
N3 Ag1 N2 66.06(6) . . ?
P2 Ag1 N2 102.77(4) . . ?
P1 Ag1 N2 101.99(4) . . ?
N3 Ag1 N1 64.63(6) . . ?
P2 Ag1 N1 100.39(4) . . ?
P1 Ag1 N1 101.46(4) . . ?
N2 Ag1 N1 130.62(6) . . ?
C1 N1 C5 117.0(2) . . ?
C1 N1 Ag1 126.42(16) . . ?
C5 N1 Ag1 113.52(14) . . ?
N1 C1 C2 123.3(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 117.7(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 124.1(2) . . ?
N1 C5 C6 117.1(2) . . ?
C4 C5 C6 118.7(2) . . ?
N4 C6 N3 125.5(2) . . ?
N4 C6 C5 116.5(2) . . ?
N3 C6 C5 117.94(19) . . ?
C11 N2 C7 117.40(19) . . ?
C11 N2 Ag1 117.08(14) . . ?
C7 N2 Ag1 124.79(15) . . ?
N2 C7 C8 123.1(2) . . ?
N2 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
N2 C11 C10 123.5(2) . . ?
N2 C11 C12 116.54(19) . . ?
C10 C11 C12 120.0(2) . . ?
N5 C12 N3 125.1(2) . . ?
N5 C12 C11 116.97(19) . . ?
N3 C12 C11 117.91(19) . . ?
C6 N3 C12 114.16(19) . . ?
C6 N3 Ag1 124.14(14) . . ?
C12 N3 Ag1 121.67(14) . . ?
C13 N4 C6 115.00(19) . . ?
C12 N5 C13 115.32(19) . . ?
N4 C13 N5 124.8(2) . . ?
N4 C13 C14 117.8(2) . . ?
N5 C13 C14 117.4(2) . . ?
N6B C14 C15B 123.6(10) . . ?
N6A C14 C15A 123.2(6) . . ?
N6B C14 C13 120.0(13) . . ?
N6A C14 C13 117.8(7) . . ?
C15B C14 C13 116.3(13) . . ?
C15A C14 C13 119.0(9) . . ?
C16 C15A C14 116.7(17) . . ?
C16 C15A H15A 121.7 . . ?
C14 C15A H15A 121.7 . . ?
C18 C15B C14 115(2) . . ?
C18 C15B H15B 122.4 . . ?
C14 C15B H15B 122.4 . . ?
C15A C16 C17 121.2(10) . . ?
N6B C16 C17 118.8(15) . . ?
C15A C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.1(2) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
N6A C18 C17 122.3(7) . . ?
C15B C18 C17 124.1(13) . . ?
N6A C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 N6A C14 118.4(12) . . ?
C14 N6B C16 120(3) . . ?
C21 P1 C41 105.07(10) . . ?
C21 P1 C31 103.00(10) . . ?
C41 P1 C31 102.36(10) . . ?
C21 P1 Ag1 111.65(7) . . ?
C41 P1 Ag1 117.69(7) . . ?
C31 P1 Ag1 115.47(7) . . ?
C22 C21 C26 119.2(2) . . ?
C22 C21 P1 122.19(18) . . ?
C26 C21 P1 118.31(18) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C36 C31 C32 119.0(2) . . ?
C36 C31 P1 118.91(17) . . ?
C32 C31 P1 121.96(17) . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 120.3(2) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C46 C41 C42 119.7(2) . . ?
C46 C41 P1 116.10(17) . . ?
C42 C41 P1 124.14(17) . . ?
C41 C42 C43 119.7(2) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.8(2) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 120.4(2) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C61 P2 C71 102.54(10) . . ?
C61 P2 C51 105.21(11) . . ?
C71 P2 C51 104.30(10) . . ?
C61 P2 Ag1 114.09(8) . . ?
C71 P2 Ag1 118.75(8) . . ?
C51 P2 Ag1 110.64(7) . . ?
C52 C51 C56 119.1(2) . . ?
C52 C51 P2 123.35(18) . . ?
C56 C51 P2 117.14(18) . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.7(2) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 120.0(2) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.5(2) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C62 C61 C66 119.5(2) . . ?
C62 C61 P2 118.91(18) . . ?
C66 C61 P2 121.56(18) . . ?
C61 C62 C63 120.5(2) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 119.8(2) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.1(2) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C66 120.0(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.1(2) . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C72 C71 C76 119.2(2) . . ?
C72 C71 P2 123.20(19) . . ?
C76 C71 P2 117.56(18) . . ?
C71 C72 C73 119.9(2) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.7(3) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C75 C74 C73 119.5(2) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 120.4(2) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 120.2(2) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
O1S Cl1S O2S 110.5(2) . . ?
O1S Cl1S O3S 110.2(2) . . ?
O2S Cl1S O3S 110.54(17) . . ?
O1S Cl1S O4S 108.73(14) . . ?
O2S Cl1S O4S 107.80(14) . . ?
O3S Cl1S O4S 109.01(16) . . ?
O2U Cl1U O1U 111.0(19) . . ?
O2U Cl1U O3U 101.5(13) . . ?
O1U Cl1U O3U 101.1(16) . . ?
O2U Cl1U O4U 117.3(12) . . ?
O1U Cl1U O4U 116.2(14) . . ?
O3U Cl1U O4U 107.2(10) . . ?
C1TA O1TA H1TA 105.0(19) . . ?
O1TA C1TA C2TA 110.1(4) . . ?
O1TA C1TA H1T1 109.6 . . ?
C2TA C1TA H1T1 109.6 . . ?
O1TA C1TA H1T2 109.6 . . ?
C2TA C1TA H1T2 109.6 . . ?
H1T1 C1TA H1T2 108.2 . . ?
C1TA C2TA H2T1 109.5 . . ?
C1TA C2TA H2T2 109.5 . . ?
H2T1 C2TA H2T2 109.5 . . ?
C1TA C2TA H2T3 109.5 . . ?
H2T1 C2TA H2T3 109.5 . . ?
H2T2 C2TA H2T3 109.5 . . ?
C1TB O1TB H1TB 100(4) . . ?
O1TB C1TB C2TB 109.7(13) . . ?
O1TB C1TB H1T3 109.7 . . ?
C2TB C1TB H1T3 109.7 . . ?
O1TB C1TB H1T4 109.7 . . ?
C2TB C1TB H1T4 109.7 . . ?
H1T3 C1TB H1T4 108.2 . . ?
C1TB C2TB H2T4 109.5 . . ?
C1TB C2TB H2T5 109.5 . . ?
H2T4 C2TB H2T5 109.5 . . ?
C1TB C2TB H2T6 109.5 . . ?
H2T4 C2TB H2T6 109.5 . . ?
H2T5 C2TB H2T6 109.5 . . ?
C1TC O1TC H1TC 103(4) . . ?
O1TC C1TC C2TC 109(2) . . ?
O1TC C1TC H1T5 109.9 . . ?
C2TC C1TC H1T5 109.9 . . ?
O1TC C1TC H1T6 109.9 . . ?
C2TC C1TC H1T6 109.9 . . ?
H1T5 C1TC H1T6 108.3 . . ?
C1TC C2TC H2T7 109.5 . . ?
C1TC C2TC H2T8 109.5 . . ?
H2T7 C2TC H2T8 109.5 . . ?
C1TC C2TC H2T9 109.5 . . ?
H2T7 C2TC H2T9 109.5 . . ?
H2T8 C2TC H2T9 109.5 . . ?

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
O1TA H1TA N6A 0.854(15) 2.08(3) 2.902(17) 160(4) .

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.077



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
_chemical_properties_physical    ', Light-sensitive'
_exptl_crystal_preparation       ', Magnetic properties'
