# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_ew02
_database_code_depnum_ccdc_archive 'CCDC 1905564'
loop_
_audit_author_name
_audit_author_address
'Dmytro Nesterov'
;Instituto Superior Tecnico Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Ag N6 O5 P S'
_chemical_formula_weight         569.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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'

_cell_length_a                   13.0499(8)
_cell_length_b                   11.7928(7)
_cell_length_c                   13.3604(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.294(6)
_cell_angle_gamma                90
_cell_volume                     2023.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4240
_cell_measurement_theta_min      2.9575
_cell_measurement_theta_max      28.7133

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.226
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.83129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            9783
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.963
_diffrn_reflns_theta_max         28.776
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4784
_reflns_number_gt                4180
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0601P)²+23.4137P] 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         4784
_refine_ls_number_parameters     289
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.1993
_refine_ls_wR_factor_gt          0.1920
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.15370(5) 0.64908(4) 0.07540(4) 0.02706(19) Uani 1 1 d . . . . .
P1 P 0.18093(13) 0.93388(14) 0.03137(13) 0.0170(3) Uani 1 1 d . . . . .
S1 S 0.06595(13) 0.82196(14) 0.02251(13) 0.0208(4) Uani 1 1 d . . . . .
N1 N 0.0857(5) 0.4819(5) 0.1323(4) 0.0208(12) Uani 1 1 d . . . . .
C1 C -0.0140(5) 0.4641(6) 0.1414(6) 0.0243(15) Uani 1 1 d . . . . .
H1A H -0.063747 0.517385 0.113957 0.029 Uiso 1 1 calc R U . . .
N2 N 0.2845(5) 0.5207(5) 0.1057(5) 0.0211(12) Uani 1 1 d . . . . .
C2 C -0.0460(6) 0.3697(6) 0.1899(6) 0.0262(15) Uani 1 1 d . . . . .
H2A H -0.116065 0.358223 0.192311 0.031 Uiso 1 1 calc R U . . .
N3 N 0.2655(4) 1.1284(4) 0.1160(4) 0.0168(11) Uani 1 1 d . . . . .
C3 C 0.0290(6) 0.2930(6) 0.2348(6) 0.0249(15) Uani 1 1 d . . . . .
H3A H 0.010007 0.229389 0.268376 0.030 Uiso 1 1 calc R U . . .
N4 N 0.2632(4) 1.1009(5) -0.0677(4) 0.0163(11) Uani 1 1 d . . . . .
C4 C 0.1331(5) 0.3124(6) 0.2291(5) 0.0189(13) Uani 1 1 d . . . . .
N5 N 0.3832(4) 0.9886(5) 0.0581(4) 0.0185(11) Uani 1 1 d . . . . .
C5 C 0.1583(5) 0.4090(5) 0.1761(5) 0.0166(12) Uani 1 1 d . . . . .
C6 C 0.2154(6) 0.2376(5) 0.2847(5) 0.0197(13) Uani 1 1 d . . . . .
C7 C 0.3282(6) 0.2673(5) 0.2814(5) 0.0198(13) Uani 1 1 d . . . . .
C8 C 0.2662(5) 0.4314(5) 0.1649(5) 0.0166(12) Uani 1 1 d . . . . .
C9 C 0.3484(5) 0.3630(5) 0.2148(5) 0.0163(12) Uani 1 1 d . . . . .
C10 C 0.4492(5) 0.3846(6) 0.1984(5) 0.0203(13) Uani 1 1 d . . . . .
H10A H 0.504564 0.340229 0.230009 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4660(6) 0.4717(7) 0.1352(5) 0.0259(15) Uani 1 1 d . . . . .
H11A H 0.532324 0.486035 0.121932 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3814(6) 0.5384(6) 0.0913(5) 0.0238(14) Uani 1 1 d . . . . .
H12A H 0.393566 0.598407 0.049752 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1834(5) 1.0463(5) 0.1254(5) 0.0158(12) Uani 1 1 d . . . . .
H13A H 0.116424 1.084311 0.115205 0.019 Uiso 1 1 calc R U . . .
H13B H 0.195978 1.013792 0.193160 0.019 Uiso 1 1 calc R U . . .
C14 C 0.1786(5) 1.0162(6) -0.0846(5) 0.0189(13) Uani 1 1 d . . . . .
H14A H 0.187597 0.966220 -0.140063 0.023 Uiso 1 1 calc R U . . .
H14B H 0.111956 1.054225 -0.103013 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3161(6) 0.8891(6) 0.0580(6) 0.0239(14) Uani 1 1 d . . . . .
H15A H 0.330997 0.851782 0.123710 0.029 Uiso 1 1 calc R U . . .
H15B H 0.329297 0.835581 0.006610 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3675(5) 1.0712(6) 0.1364(5) 0.0209(14) Uani 1 1 d . . . . .
H16A H 0.421841 1.128214 0.142072 0.025 Uiso 1 1 calc R U . . .
H16B H 0.374760 1.032532 0.201359 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3653(5) 1.0451(6) -0.0420(5) 0.0200(13) Uani 1 1 d . . . . .
H17A H 0.419407 1.101261 -0.042975 0.024 Uiso 1 1 calc R U . . .
H17B H 0.371271 0.989181 -0.093985 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2501(5) 1.1805(6) 0.0139(5) 0.0186(13) Uani 1 1 d . . . . .
H18A H 0.180628 1.212601 -0.001217 0.022 Uiso 1 1 calc R U . . .
H18B H 0.299426 1.242234 0.014703 0.022 Uiso 1 1 calc R U . . .
O4 O 0.3012(5) 0.8518(5) 0.3016(6) 0.0468(17) Uani 1 1 d . . . . .
O3 O 0.2221(6) 0.6905(5) 0.2719(5) 0.0462(17) Uani 1 1 d . . . . .
N6 N 0.3035(5) 0.7458(6) 0.3050(5) 0.0342(16) Uani 1 1 d . . . . .
O5 O 0.3842(7) 0.6962(9) 0.3359(11) 0.111(4) Uani 1 1 d . U . . .
O1 O 0.1951(4) 0.1564(4) 0.3336(4) 0.0259(11) Uani 1 1 d . . . . .
O2 O 0.3995(4) 0.2156(4) 0.3332(4) 0.0259(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 N2 2.264(6) . ?
Ag1 N1 2.344(6) . ?
Ag1 S1 2.3829(17) . ?
P1 C15 1.815(7) . ?
P1 C14 1.825(7) . ?
P1 C13 1.822(6) . ?
P1 S1 1.986(2) . ?
N1 C5 1.335(8) . ?
N1 C1 1.344(9) . ?
C1 C2 1.390(11) . ?
N2 C12 1.330(9) . ?
N2 C8 1.363(9) . ?
C2 C3 1.388(11) . ?
N3 C13 1.466(8) . ?
N3 C18 1.477(8) . ?
N3 C16 1.474(8) . ?
C3 C4 1.393(10) . ?
N4 C18 1.473(8) . ?
N4 C14 1.476(8) . ?
N4 C17 1.471(8) . ?
C4 C5 1.410(9) . ?
C4 C6 1.483(9) . ?
N5 C15 1.465(9) . ?
N5 C16 1.471(8) . ?
N5 C17 1.475(9) . ?
C5 C8 1.466(9) . ?
C6 O1 1.214(8) . ?
C6 C7 1.521(10) . ?
C7 O2 1.219(8) . ?
C7 C9 1.490(9) . ?
C8 C9 1.411(8) . ?
C9 C10 1.394(9) . ?
C10 C11 1.372(11) . ?
C11 C12 1.396(10) . ?
O4 N6 1.251(9) . ?
O3 N6 1.257(10) . ?
N6 O5 1.210(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
N2 Ag1 N1 72.3(2) . . ?
N2 Ag1 S1 158.83(16) . . ?
N1 Ag1 S1 128.76(15) . . ?
C15 P1 C14 100.9(3) . . ?
C15 P1 C13 100.4(3) . . ?
C14 P1 C13 101.2(3) . . ?
C15 P1 S1 121.0(2) . . ?
C14 P1 S1 113.9(2) . . ?
C13 P1 S1 116.4(2) . . ?
P1 S1 Ag1 103.47(9) . . ?
C5 N1 C1 118.9(6) . . ?
C5 N1 Ag1 113.8(4) . . ?
C1 N1 Ag1 126.1(5) . . ?
N1 C1 C2 122.9(7) . . ?
C12 N2 C8 118.4(6) . . ?
C12 N2 Ag1 125.1(5) . . ?
C8 N2 Ag1 114.6(4) . . ?
C3 C2 C1 118.4(7) . . ?
C13 N3 C18 111.9(5) . . ?
C13 N3 C16 109.4(5) . . ?
C18 N3 C16 109.3(5) . . ?
C2 C3 C4 119.3(7) . . ?
C18 N4 C14 111.2(5) . . ?
C18 N4 C17 109.4(5) . . ?
C14 N4 C17 110.8(5) . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 C6 121.3(6) . . ?
C3 C4 C6 120.1(6) . . ?
C15 N5 C16 111.8(6) . . ?
C15 N5 C17 111.3(5) . . ?
C16 N5 C17 109.1(5) . . ?
N1 C5 C4 122.0(6) . . ?
N1 C5 C8 117.3(6) . . ?
C4 C5 C8 120.7(6) . . ?
O1 C6 C4 122.1(7) . . ?
O1 C6 C7 120.1(6) . . ?
C4 C6 C7 117.8(6) . . ?
O2 C7 C9 121.3(7) . . ?
O2 C7 C6 120.8(6) . . ?
C9 C7 C6 117.9(6) . . ?
N2 C8 C9 121.2(6) . . ?
N2 C8 C5 118.0(6) . . ?
C9 C8 C5 120.8(6) . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 C7 120.3(6) . . ?
C8 C9 C7 120.9(6) . . ?
C11 C10 C9 119.4(6) . . ?
C10 C11 C12 118.7(7) . . ?
N2 C12 C11 123.4(7) . . ?
N3 C13 P1 110.2(5) . . ?
N4 C14 P1 109.4(4) . . ?
N5 C15 P1 109.1(5) . . ?
N5 C16 N3 114.1(5) . . ?
N4 C17 N5 113.8(5) . . ?
N4 C18 N3 113.8(5) . . ?
O5 N6 O4 120.6(9) . . ?
O5 N6 O3 119.9(9) . . ?
O4 N6 O3 119.5(7) . . ?

_refine_diff_density_max         1.762
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.190

####################################################################### 
# 
# 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_ew14
_database_code_depnum_ccdc_archive 'CCDC 1905565'
loop_
_audit_author_name
_audit_author_address
'Dmytro Nesterov'
;Instituto Superior Tecnico Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Ag B F4 N5 O2 P S'
_chemical_formula_weight         594.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
P P 0.1023 0.0942 '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'
B B 0.0013 0.0007 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   13.0183(3)
_cell_length_b                   12.1115(2)
_cell_length_c                   13.6418(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.287(2)
_cell_angle_gamma                90
_cell_volume                     2101.65(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    80.0(3)
_cell_measurement_reflns_used    4053
_cell_measurement_theta_min      2.9555
_cell_measurement_theta_max      28.8602

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.97884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      80.0(3)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            9634
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.961
_diffrn_reflns_theta_max         28.791
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4774
_reflns_number_gt                3778
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+0.0141P] 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         4774
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.33749(2) 0.66137(2) 0.43015(2) 0.02136(8) Uani 1 1 d . . . . .
S1 S 0.42668(6) 0.83291(6) 0.46312(7) 0.01845(18) Uani 1 1 d . . . . .
P1 P 0.31435(6) 0.94333(6) 0.46649(6) 0.01455(18) Uani 1 1 d . . . . .
O1 O 0.11499(15) 0.22078(17) 0.17592(17) 0.0214(5) Uani 1 1 d . . . . .
N1 N 0.24187(17) 1.10079(19) 0.57450(19) 0.0136(5) Uani 1 1 d . . . . .
C1 C 0.3237(2) 1.0147(2) 0.5854(2) 0.0166(7) Uani 1 1 d . . . . .
H00A H 0.314552 0.962409 0.636751 0.020 Uiso 1 1 calc R U . . .
H00B H 0.392625 1.048172 0.605962 0.020 Uiso 1 1 calc R U . . .
B1 B 0.1844(3) 0.7663(3) 0.1729(3) 0.0243(9) Uani 1 1 d . . . . .
F1A F 0.2050(6) 0.7962(7) 0.0734(6) 0.033(2) Uani 0.258(4) 1 d . . P A 1
F2A F 0.1154(5) 0.6965(6) 0.1682(7) 0.029(3) Uani 0.258(4) 1 d . . P A 1
F3A F 0.2947(8) 0.7039(9) 0.2093(8) 0.028(2) Uani 0.258(4) 1 d . . P A 1
F4A F 0.2002(18) 0.8554(17) 0.2309(12) 0.020(3) Uani 0.258(4) 1 d . . P A 1
F1B F 0.09863(17) 0.7614(2) 0.0881(2) 0.0271(8) Uani 0.742(4) 1 d . . P A 2
F2B F 0.1474(2) 0.7125(2) 0.2514(2) 0.0337(8) Uani 0.742(4) 1 d . . P A 2
F3B F 0.2696(3) 0.7180(3) 0.1552(3) 0.0341(10) Uani 0.742(4) 1 d . . P A 2
F4B F 0.1993(6) 0.8778(6) 0.2001(4) 0.0205(11) Uani 0.742(4) 1 d . . P A 2
O2 O 0.32474(16) 0.17291(16) 0.18729(17) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.23553(17) 1.14206(19) 0.39546(19) 0.0139(5) Uani 1 1 d . . . . .
C2 C 0.3154(2) 1.0599(2) 0.3826(2) 0.0156(7) Uani 1 1 d . . . . .
H00M H 0.384403 1.094046 0.396857 0.019 Uiso 1 1 calc R U . . .
H00N H 0.300965 1.034279 0.313677 0.019 Uiso 1 1 calc R U . . .
N3 N 0.11283(17) 1.0059(2) 0.44232(19) 0.0163(6) Uani 1 1 d . . . . .
C3 C 0.1750(2) 0.9053(2) 0.4353(2) 0.0175(7) Uani 1 1 d . . . . .
H00C H 0.156766 0.875290 0.367937 0.021 Uiso 1 1 calc R U . . .
H00D H 0.160402 0.849784 0.481756 0.021 Uiso 1 1 calc R U . . .
N4 N 0.21385(18) 0.5295(2) 0.3924(2) 0.0193(6) Uani 1 1 d . . . . .
C4 C 0.1349(2) 1.0520(3) 0.5439(2) 0.0174(7) Uani 1 1 d . . . . .
H00K H 0.127289 0.994069 0.590923 0.021 Uiso 1 1 calc R U . . .
H00L H 0.083199 1.108555 0.547845 0.021 Uiso 1 1 calc R U . . .
N5 N 0.41646(17) 0.5041(2) 0.37482(19) 0.0164(6) Uani 1 1 d . . . . .
C5 C 0.2555(2) 1.1839(2) 0.4995(2) 0.0153(7) Uani 1 1 d . . . . .
H00G H 0.326816 1.212079 0.516975 0.018 Uiso 1 1 calc R U . . .
H00H H 0.208269 1.245093 0.502622 0.018 Uiso 1 1 calc R U . . .
C6 C 0.1288(2) 1.0916(2) 0.3714(2) 0.0174(7) Uani 1 1 d . . . . .
H00E H 0.076910 1.149230 0.370504 0.021 Uiso 1 1 calc R U . . .
H00F H 0.117150 1.059780 0.304734 0.021 Uiso 1 1 calc R U . . .
C7 C 0.1137(2) 0.5429(3) 0.4017(3) 0.0240(8) Uani 1 1 d . . . . .
H00S H 0.098037 0.601871 0.439625 0.029 Uiso 1 1 calc R U . . .
C8 C 0.0337(2) 0.4735(3) 0.3578(3) 0.0225(7) Uani 1 1 d . . . . .
H00V H -0.034155 0.484816 0.367302 0.027 Uiso 1 1 calc R U . . .
C9 C 0.0548(2) 0.3872(3) 0.2996(2) 0.0192(7) Uani 1 1 d . . . . .
H00W H 0.001169 0.340575 0.267866 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1585(2) 0.3706(2) 0.2890(2) 0.0146(6) Uani 1 1 d . . . . .
C11 C 0.2357(2) 0.4429(2) 0.3381(2) 0.0152(6) Uani 1 1 d . . . . .
C12 C 0.1827(2) 0.2765(2) 0.2271(2) 0.0156(6) Uani 1 1 d . . . . .
C13 C 0.2993(2) 0.2529(2) 0.2301(2) 0.0168(7) Uani 1 1 d . . . . .
C14 C 0.3779(2) 0.3328(2) 0.2843(2) 0.0134(6) Uani 1 1 d . . . . .
C15 C 0.3474(2) 0.4263(2) 0.3322(2) 0.0141(6) Uani 1 1 d . . . . .
C16 C 0.4840(2) 0.3204(3) 0.2837(2) 0.0194(7) Uani 1 1 d . . . . .
H00J H 0.507071 0.258563 0.254210 0.023 Uiso 1 1 calc R U . . .
C17 C 0.5547(2) 0.4000(3) 0.3268(2) 0.0212(7) Uani 1 1 d . . . . .
H00Q H 0.625864 0.392837 0.326883 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5174(2) 0.4914(3) 0.3704(2) 0.0196(7) Uani 1 1 d . . . . .
H00I H 0.564891 0.546267 0.397691 0.024 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4 2.248(2) . ?
Ag1 N5 2.363(2) . ?
Ag1 S1 2.3758(8) . ?
S1 P1 1.9895(11) . ?
P1 C1 1.820(3) . ?
P1 C2 1.820(3) . ?
P1 C3 1.832(3) . ?
O1 C12 1.207(3) . ?
N1 C5 1.473(4) . ?
N1 C1 1.475(3) . ?
N1 C4 1.488(3) . ?
C1 H00A 0.9700 . ?
C1 H00B 0.9700 . ?
B1 F2A 1.226(7) . ?
B1 F3B 1.321(5) . ?
B1 F4A 1.33(2) . ?
B1 F4B 1.403(8) . ?
B1 F2B 1.422(5) . ?
B1 F1B 1.429(5) . ?
B1 F1A 1.484(8) . ?
B1 F3A 1.605(11) . ?
O2 C13 1.214(3) . ?
N2 C2 1.476(3) . ?
N2 C5 1.477(4) . ?
N2 C6 1.489(3) . ?
C2 H00M 0.9700 . ?
C2 H00N 0.9700 . ?
N3 C6 1.463(4) . ?
N3 C4 1.464(4) . ?
N3 C3 1.476(4) . ?
C3 H00C 0.9700 . ?
C3 H00D 0.9700 . ?
N4 C7 1.346(3) . ?
N4 C11 1.349(4) . ?
C4 H00K 0.9700 . ?
C4 H00L 0.9700 . ?
N5 C18 1.337(3) . ?
N5 C15 1.346(4) . ?
C5 H00G 0.9700 . ?
C5 H00H 0.9700 . ?
C6 H00E 0.9700 . ?
C6 H00F 0.9700 . ?
C7 C8 1.373(4) . ?
C7 H00S 0.9300 . ?
C8 C9 1.375(4) . ?
C8 H00V 0.9300 . ?
C9 C10 1.402(4) . ?
C9 H00W 0.9300 . ?
C10 C11 1.393(4) . ?
C10 C12 1.492(4) . ?
C11 C15 1.488(4) . ?
C12 C13 1.537(4) . ?
C13 C14 1.486(4) . ?
C14 C16 1.391(4) . ?
C14 C15 1.406(4) . ?
C16 C17 1.375(4) . ?
C16 H00J 0.9300 . ?
C17 C18 1.393(4) . ?
C17 H00Q 0.9300 . ?
C18 H00I 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ag1 N5 72.13(8) . . ?
N4 Ag1 S1 164.13(6) . . ?
N5 Ag1 S1 122.48(6) . . ?
P1 S1 Ag1 105.08(4) . . ?
C1 P1 C2 100.60(14) . . ?
C1 P1 C3 101.61(14) . . ?
C2 P1 C3 100.87(14) . . ?
C1 P1 S1 115.47(10) . . ?
C2 P1 S1 113.78(10) . . ?
C3 P1 S1 121.49(10) . . ?
C5 N1 C1 111.2(2) . . ?
C5 N1 C4 108.7(2) . . ?
C1 N1 C4 111.1(2) . . ?
N1 C1 P1 109.6(2) . . ?
N1 C1 H00A 109.7 . . ?
P1 C1 H00A 109.7 . . ?
N1 C1 H00B 109.7 . . ?
P1 C1 H00B 109.7 . . ?
H00A C1 H00B 108.2 . . ?
F2A B1 F4A 127.7(10) . . ?
F3B B1 F4B 113.6(4) . . ?
F3B B1 F2B 111.5(4) . . ?
F4B B1 F2B 107.0(4) . . ?
F3B B1 F1B 112.0(3) . . ?
F4B B1 F1B 107.1(4) . . ?
F2B B1 F1B 105.0(3) . . ?
F2A B1 F1A 113.2(6) . . ?
F4A B1 F1A 108.1(7) . . ?
F2A B1 F3A 106.8(6) . . ?
F4A B1 F3A 100.6(11) . . ?
F1A B1 F3A 94.3(6) . . ?
C2 N2 C5 111.1(2) . . ?
C2 N2 C6 110.2(2) . . ?
C5 N2 C6 108.5(2) . . ?
N2 C2 P1 110.39(19) . . ?
N2 C2 H00M 109.6 . . ?
P1 C2 H00M 109.6 . . ?
N2 C2 H00N 109.6 . . ?
P1 C2 H00N 109.6 . . ?
H00M C2 H00N 108.1 . . ?
C6 N3 C4 109.1(2) . . ?
C6 N3 C3 112.7(2) . . ?
C4 N3 C3 112.1(2) . . ?
N3 C3 P1 107.87(19) . . ?
N3 C3 H00C 110.1 . . ?
P1 C3 H00C 110.1 . . ?
N3 C3 H00D 110.1 . . ?
P1 C3 H00D 110.1 . . ?
H00C C3 H00D 108.4 . . ?
C7 N4 C11 117.8(3) . . ?
C7 N4 Ag1 123.6(2) . . ?
C11 N4 Ag1 116.99(18) . . ?
N3 C4 N1 113.6(2) . . ?
N3 C4 H00K 108.8 . . ?
N1 C4 H00K 108.8 . . ?
N3 C4 H00L 108.8 . . ?
N1 C4 H00L 108.8 . . ?
H00K C4 H00L 107.7 . . ?
C18 N5 C15 118.2(3) . . ?
C18 N5 Ag1 127.3(2) . . ?
C15 N5 Ag1 114.00(17) . . ?
N1 C5 N2 114.3(2) . . ?
N1 C5 H00G 108.7 . . ?
N2 C5 H00G 108.7 . . ?
N1 C5 H00H 108.7 . . ?
N2 C5 H00H 108.7 . . ?
H00G C5 H00H 107.6 . . ?
N3 C6 N2 113.8(2) . . ?
N3 C6 H00E 108.8 . . ?
N2 C6 H00E 108.8 . . ?
N3 C6 H00F 108.8 . . ?
N2 C6 H00F 108.8 . . ?
H00E C6 H00F 107.7 . . ?
N4 C7 C8 123.0(3) . . ?
N4 C7 H00S 118.5 . . ?
C8 C7 H00S 118.5 . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H00V 120.3 . . ?
C9 C8 H00V 120.3 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H00W 120.6 . . ?
C10 C9 H00W 120.6 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C12 122.3(2) . . ?
C9 C10 C12 119.5(3) . . ?
N4 C11 C10 122.5(2) . . ?
N4 C11 C15 117.3(3) . . ?
C10 C11 C15 120.2(3) . . ?
O1 C12 C10 122.6(3) . . ?
O1 C12 C13 120.5(3) . . ?
C10 C12 C13 116.9(3) . . ?
O2 C13 C14 122.0(3) . . ?
O2 C13 C12 120.3(3) . . ?
C14 C13 C12 117.7(3) . . ?
C16 C14 C15 117.9(3) . . ?
C16 C14 C13 120.4(3) . . ?
C15 C14 C13 121.5(2) . . ?
N5 C15 C14 122.4(3) . . ?
N5 C15 C11 116.9(3) . . ?
C14 C15 C11 120.7(3) . . ?
C17 C16 C14 119.8(3) . . ?
C17 C16 H00J 120.1 . . ?
C14 C16 H00J 120.1 . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 H00Q 120.8 . . ?
C18 C17 H00Q 120.8 . . ?
N5 C18 C17 123.1(3) . . ?
N5 C18 H00I 118.4 . . ?
C17 C18 H00I 118.4 . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_ps504
_database_code_depnum_ccdc_archive 'CCDC 1908134'
loop_
_audit_author_name
_audit_author_address
'Agata Bialonska'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'(2,2:6,2-terpyridine-N3)-(1,3,5-triaza-7-phosphatricyclo[3.3.1.1^3,7^]-decane-P)-silver(I) nitrate methanol solvate'

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H23 Ag N6 P, N O3, C H4 O'
_chemical_formula_sum            'C22 H27 Ag N7 O4 P'
_chemical_formula_weight         592.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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'

_cell_length_a                   6.841(2)
_cell_length_b                   17.589(3)
_cell_length_c                   19.676(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.23(2)
_cell_angle_gamma                90
_cell_volume                     2353.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5991
_cell_measurement_theta_min      2.9836
_cell_measurement_theta_max      28.7396

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.970
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            14396
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.995
_diffrn_reflns_theta_max         28.863
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             5526
_reflns_number_gt                3920
_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       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5526
_refine_ls_number_parameters     326
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.948
_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
Ag Ag 0.21517(4) 0.63647(2) 0.03806(2) 0.02156(8) Uani 1 1 d . . . . .
N1 N 0.2462(3) 0.50169(14) 0.03772(13) 0.0185(5) Uani 1 1 d . . . . .
C2 C 0.2398(4) 0.46239(18) 0.09669(17) 0.0235(7) Uani 1 1 d . . . . .
C3 C 0.2515(5) 0.38443(19) 0.09844(19) 0.0308(8) Uani 1 1 d . . . . .
H3 H 0.249828 0.357632 0.140287 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2658(5) 0.3459(2) 0.03809(19) 0.0316(9) Uani 1 1 d . . . . .
H4 H 0.273237 0.291972 0.038426 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2693(5) 0.3847(2) -0.02279(18) 0.0311(9) Uani 1 1 d . . . . .
H5 H 0.277310 0.358399 -0.064585 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2606(4) 0.46475(19) -0.02058(16) 0.0233(7) Uani 1 1 d . . . . .
C7 C 0.2116(4) 0.50814(18) 0.15832(16) 0.0221(7) Uani 1 1 d . . . . .
N8 N 0.1769(4) 0.58164(16) 0.14867(13) 0.0252(6) Uani 1 1 d . . . . .
C9 C 0.1458(5) 0.6251(2) 0.20259(16) 0.0284(8) Uani 1 1 d . . . . .
H9 H 0.121724 0.677795 0.195330 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1471(5) 0.5969(2) 0.26780(17) 0.0322(8) Uani 1 1 d . . . . .
H10 H 0.121740 0.628776 0.304799 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1863(5) 0.5210(2) 0.27743(17) 0.0302(8) Uani 1 1 d . . . . .
H11 H 0.191251 0.499881 0.322040 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2180(5) 0.4756(2) 0.22388(17) 0.0303(8) Uani 1 1 d . . . . .
H12 H 0.244088 0.422917 0.230532 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2643(4) 0.5119(2) -0.08296(16) 0.0250(7) Uani 1 1 d . . . . .
N14 N 0.2289(4) 0.58683(17) -0.07582(13) 0.0268(6) Uani 1 1 d . . . . .
C15 C 0.2247(5) 0.6314(2) -0.13032(17) 0.0347(8) Uani 1 1 d . . . . .
H15 H 0.198613 0.684044 -0.125074 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2566(5) 0.6049(2) -0.19481(18) 0.0388(10) Uani 1 1 d . . . . .
H16 H 0.253243 0.638172 -0.232931 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2930(5) 0.5288(2) -0.20114(18) 0.0368(9) Uani 1 1 d . . . . .
H17 H 0.314361 0.508655 -0.244537 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2992(5) 0.4813(2) -0.14591(18) 0.0332(9) Uani 1 1 d . . . . .
H18 H 0.326639 0.428712 -0.150329 0.040 Uiso 1 1 calc R U . . .
P21 P 0.23911(12) 0.77029(5) 0.04571(4) 0.01907(18) Uani 1 1 d . . . . .
C22 C 0.4397(4) 0.81888(17) 0.00731(16) 0.0219(7) Uani 1 1 d . . . . .
H22B H 0.567499 0.800455 0.029729 0.026 Uiso 1 1 calc R U . . .
H22A H 0.432239 0.805345 -0.041746 0.026 Uiso 1 1 calc R U . . .
N23 N 0.4320(4) 0.90191(15) 0.01379(13) 0.0223(6) Uani 1 1 d . . . . .
C24 C 0.4486(5) 0.92433(18) 0.08629(16) 0.0251(7) Uani 1 1 d . . . . .
H24B H 0.465193 0.980186 0.089325 0.030 Uiso 1 1 calc R U . . .
H24A H 0.568367 0.900795 0.110165 0.030 Uiso 1 1 calc R U . . .
N25 N 0.2782(4) 0.90251(14) 0.12208(13) 0.0211(6) Uani 1 1 d . . . . .
C26 C 0.2680(5) 0.81946(18) 0.12959(16) 0.0229(7) Uani 1 1 d . . . . .
H26B H 0.155474 0.806422 0.155061 0.027 Uiso 1 1 calc R U . . .
H26A H 0.389536 0.801259 0.156587 0.027 Uiso 1 1 calc R U . . .
C27 C 0.0342(4) 0.82802(17) 0.00474(15) 0.0209(7) Uani 1 1 d . . . . .
H27B H 0.012258 0.814921 -0.044434 0.025 Uiso 1 1 calc R U . . .
H27A H -0.087107 0.815332 0.025531 0.025 Uiso 1 1 calc R U . . .
N28 N 0.0712(4) 0.90968(14) 0.01172(13) 0.0207(6) Uani 1 1 d . . . . .
C29 C 0.2466(5) 0.93274(18) -0.01929(16) 0.0234(7) Uani 1 1 d . . . . .
H29B H 0.254728 0.988936 -0.018468 0.028 Uiso 1 1 calc R U . . .
H29A H 0.231335 0.916642 -0.067786 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1007(5) 0.93208(18) 0.08423(16) 0.0232(7) Uani 1 1 d . . . . .
H30B H 0.103968 0.988276 0.086891 0.028 Uiso 1 1 calc R U . . .
H30A H -0.013842 0.914572 0.106732 0.028 Uiso 1 1 calc R U . . .
N10 N 0.2367(4) 0.25198(16) 0.31158(15) 0.0288(7) Uani 1 1 d . . . . .
O10 O 0.3513(4) 0.19975(15) 0.29994(14) 0.0479(7) Uani 1 1 d . . . . .
O20 O 0.2095(4) 0.26605(17) 0.37153(13) 0.0469(7) Uani 1 1 d . . . . .
O30 O 0.1468(5) 0.28799(16) 0.26432(14) 0.0545(8) Uani 1 1 d . . . . .
O100 O -0.1989(6) 0.79722(17) -0.14527(15) 0.0533(15) Uani 0.855(8) 1 d . . P A
1
H100 H -0.240469 0.778080 -0.194475 0.080 Uiso 0.855(8) 1 d R U P A 1
C100 C -0.3163(6) 0.8649(2) -0.14540(19) 0.0434(9) Uani 1 1 d . . . . .
H10F H -0.321833 0.886190 -0.100721 0.065 Uiso 0.145(8) 1 d R U P A 2
H10E H -0.381353 0.898391 -0.179161 0.065 Uiso 0.145(8) 1 d R U P A 2
H10D H -0.181453 0.858801 -0.153681 0.065 Uiso 0.145(8) 1 d R U P A 2
H10C H -0.316373 0.883220 -0.099441 0.065 Uiso 0.855(8) 1 d R U P A 1
H10B H -0.448563 0.853581 -0.164081 0.065 Uiso 0.855(8) 1 d R U P A 1
H10A H -0.262543 0.903181 -0.172791 0.065 Uiso 0.855(8) 1 d R U P A 1
O101 O -0.403(4) 0.7994(12) -0.1488(10) 0.055(8) Uani 0.145(8) 1 d . U P A 2
H101 H -0.362821 0.786831 -0.188260 0.083 Uiso 0.145(8) 1 d R U P A 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
Ag P21 2.3631(9) . ?
Ag N1 2.380(2) . ?
Ag N14 2.416(3) . ?
Ag N8 2.421(3) . ?
N1 C6 1.331(4) . ?
N1 C2 1.355(4) . ?
C2 C3 1.374(5) . ?
C2 C7 1.485(4) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(5) . ?
C5 H5 0.9500 . ?
C6 C13 1.483(5) . ?
C7 N8 1.324(4) . ?
C7 C12 1.408(4) . ?
N8 C9 1.343(4) . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.358(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N14 1.351(4) . ?
C13 C18 1.394(4) . ?
N14 C15 1.327(4) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
P21 C27 1.844(3) . ?
P21 C22 1.847(3) . ?
P21 C26 1.855(3) . ?
C22 N23 1.467(4) . ?
C22 H22B 0.9900 . ?
C22 H22A 0.9900 . ?
N23 C29 1.465(4) . ?
N23 C24 1.473(4) . ?
C24 N25 1.477(4) . ?
C24 H24B 0.9900 . ?
C24 H24A 0.9900 . ?
N25 C30 1.450(4) . ?
N25 C26 1.471(4) . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
C27 N28 1.462(4) . ?
C27 H27B 0.9900 . ?
C27 H27A 0.9900 . ?
N28 C29 1.461(4) . ?
N28 C30 1.473(4) . ?
C29 H29B 0.9900 . ?
C29 H29A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30A 0.9900 . ?
N10 O30 1.233(4) . ?
N10 O20 1.239(3) . ?
N10 O10 1.245(3) . ?
O100 C100 1.436(5) . ?
O100 H100 1.0353 . ?
C100 O101 1.29(2) . ?
C100 H10F 0.9600 . ?
C100 H10E 0.9601 . ?
C100 H10D 0.9600 . ?
C100 H10C 0.9599 . ?
C100 H10B 0.9600 . ?
C100 H10A 0.9599 . ?
O101 H101 0.8801 . ?

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
P21 Ag N1 170.63(6) . . ?
P21 Ag N14 114.18(7) . . ?
N1 Ag N14 67.98(9) . . ?
P21 Ag N8 110.67(7) . . ?
N1 Ag N8 67.92(9) . . ?
N14 Ag N8 135.14(10) . . ?
C6 N1 C2 120.1(3) . . ?
C6 N1 Ag 120.2(2) . . ?
C2 N1 Ag 119.6(2) . . ?
N1 C2 C3 121.6(3) . . ?
N1 C2 C7 116.2(3) . . ?
C3 C2 C7 122.2(3) . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
N1 C6 C5 121.4(3) . . ?
N1 C6 C13 116.7(3) . . ?
C5 C6 C13 121.9(3) . . ?
N8 C7 C12 121.0(3) . . ?
N8 C7 C2 116.7(3) . . ?
C12 C7 C2 122.3(3) . . ?
C7 N8 C9 118.9(3) . . ?
C7 N8 Ag 118.9(2) . . ?
C9 N8 Ag 121.7(2) . . ?
N8 C9 C10 123.1(3) . . ?
N8 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C11 C10 C9 117.5(3) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 118.7(3) . . ?
C11 C12 H12 120.6 . . ?
C7 C12 H12 120.6 . . ?
N14 C13 C18 121.2(3) . . ?
N14 C13 C6 116.1(3) . . ?
C18 C13 C6 122.7(3) . . ?
C15 N14 C13 118.8(3) . . ?
C15 N14 Ag 122.4(2) . . ?
C13 N14 Ag 118.3(2) . . ?
N14 C15 C16 123.1(4) . . ?
N14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C17 C16 C15 117.3(4) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 118.5(4) . . ?
C17 C18 H18 120.7 . . ?
C13 C18 H18 120.7 . . ?
C27 P21 C22 97.44(14) . . ?
C27 P21 C26 97.75(14) . . ?
C22 P21 C26 97.83(14) . . ?
C27 P21 Ag 118.46(10) . . ?
C22 P21 Ag 118.97(10) . . ?
C26 P21 Ag 121.41(10) . . ?
N23 C22 P21 112.9(2) . . ?
N23 C22 H22B 109.0 . . ?
P21 C22 H22B 109.0 . . ?
N23 C22 H22A 109.0 . . ?
P21 C22 H22A 109.0 . . ?
H22B C22 H22A 107.8 . . ?
C29 N23 C22 111.6(2) . . ?
C29 N23 C24 107.6(2) . . ?
C22 N23 C24 110.6(2) . . ?
N23 C24 N25 114.2(2) . . ?
N23 C24 H24B 108.7 . . ?
N25 C24 H24B 108.7 . . ?
N23 C24 H24A 108.7 . . ?
N25 C24 H24A 108.7 . . ?
H24B C24 H24A 107.6 . . ?
C30 N25 C26 111.2(2) . . ?
C30 N25 C24 108.8(2) . . ?
C26 N25 C24 110.8(2) . . ?
N25 C26 P21 112.1(2) . . ?
N25 C26 H26B 109.2 . . ?
P21 C26 H26B 109.2 . . ?
N25 C26 H26A 109.2 . . ?
P21 C26 H26A 109.2 . . ?
H26B C26 H26A 107.9 . . ?
N28 C27 P21 112.6(2) . . ?
N28 C27 H27B 109.1 . . ?
P21 C27 H27B 109.1 . . ?
N28 C27 H27A 109.1 . . ?
P21 C27 H27A 109.1 . . ?
H27B C27 H27A 107.8 . . ?
C29 N28 C27 112.0(2) . . ?
C29 N28 C30 107.3(2) . . ?
C27 N28 C30 111.0(2) . . ?
N28 C29 N23 115.0(2) . . ?
N28 C29 H29B 108.5 . . ?
N23 C29 H29B 108.5 . . ?
N28 C29 H29A 108.5 . . ?
N23 C29 H29A 108.5 . . ?
H29B C29 H29A 107.5 . . ?
N25 C30 N28 114.9(3) . . ?
N25 C30 H30B 108.5 . . ?
N28 C30 H30B 108.5 . . ?
N25 C30 H30A 108.5 . . ?
N28 C30 H30A 108.5 . . ?
H30B C30 H30A 107.5 . . ?
O30 N10 O20 120.1(3) . . ?
O30 N10 O10 120.8(3) . . ?
O20 N10 O10 119.0(3) . . ?
C100 O100 H100 99.9 . . ?
O101 C100 H10F 109.3 . . ?
O101 C100 H10E 109.6 . . ?
H10F C100 H10E 109.5 . . ?
O101 C100 H10D 109.6 . . ?
H10F C100 H10D 109.5 . . ?
H10E C100 H10D 109.5 . . ?
O100 C100 H10C 109.5 . . ?
O100 C100 H10B 109.4 . . ?
H10C C100 H10B 109.5 . . ?
O100 C100 H10A 109.5 . . ?
H10C C100 H10A 109.5 . . ?
H10B C100 H10A 109.5 . . ?
C100 O101 H101 94.8 . . ?

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
C6 N1 C2 C3 1.2(4) . . . . ?
Ag N1 C2 C3 178.1(2) . . . . ?
C6 N1 C2 C7 -176.5(3) . . . . ?
Ag N1 C2 C7 0.5(3) . . . . ?
N1 C2 C3 C4 -1.4(5) . . . . ?
C7 C2 C3 C4 176.1(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C2 N1 C6 C5 0.1(4) . . . . ?
Ag N1 C6 C5 -176.8(2) . . . . ?
C2 N1 C6 C13 179.3(3) . . . . ?
Ag N1 C6 C13 2.4(3) . . . . ?
C4 C5 C6 N1 -1.1(5) . . . . ?
C4 C5 C6 C13 179.7(3) . . . . ?
N1 C2 C7 N8 6.2(4) . . . . ?
C3 C2 C7 N8 -171.4(3) . . . . ?
N1 C2 C7 C12 -174.8(3) . . . . ?
C3 C2 C7 C12 7.6(5) . . . . ?
C12 C7 N8 C9 -0.6(5) . . . . ?
C2 C7 N8 C9 178.4(3) . . . . ?
C12 C7 N8 Ag 171.2(2) . . . . ?
C2 C7 N8 Ag -9.8(4) . . . . ?
C7 N8 C9 C10 -0.4(5) . . . . ?
Ag N8 C9 C10 -171.9(3) . . . . ?
N8 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C10 C11 C12 C7 0.5(5) . . . . ?
N8 C7 C12 C11 0.5(5) . . . . ?
C2 C7 C12 C11 -178.5(3) . . . . ?
N1 C6 C13 N14 -7.7(4) . . . . ?
C5 C6 C13 N14 171.5(3) . . . . ?
N1 C6 C13 C18 173.2(3) . . . . ?
C5 C6 C13 C18 -7.6(5) . . . . ?
C18 C13 N14 C15 1.1(5) . . . . ?
C6 C13 N14 C15 -178.1(3) . . . . ?
C18 C13 N14 Ag -171.6(2) . . . . ?
C6 C13 N14 Ag 9.2(4) . . . . ?
C13 N14 C15 C16 -0.5(5) . . . . ?
Ag N14 C15 C16 171.9(3) . . . . ?
N14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C16 C17 C18 C13 1.0(5) . . . . ?
N14 C13 C18 C17 -1.3(5) . . . . ?
C6 C13 C18 C17 177.8(3) . . . . ?
C27 P21 C22 N23 49.5(2) . . . . ?
C26 P21 C22 N23 -49.5(2) . . . . ?
Ag P21 C22 N23 177.91(17) . . . . ?
P21 C22 N23 C29 -59.4(3) . . . . ?
P21 C22 N23 C24 60.3(3) . . . . ?
C29 N23 C24 N25 54.3(3) . . . . ?
C22 N23 C24 N25 -67.7(3) . . . . ?
N23 C24 N25 C30 -54.1(3) . . . . ?
N23 C24 N25 C26 68.4(3) . . . . ?
C30 N25 C26 P21 60.3(3) . . . . ?
C24 N25 C26 P21 -60.8(3) . . . . ?
C27 P21 C26 N25 -49.3(2) . . . . ?
C22 P21 C26 N25 49.4(2) . . . . ?
Ag P21 C26 N25 -179.53(17) . . . . ?
C22 P21 C27 N28 -49.5(2) . . . . ?
C26 P21 C27 N28 49.5(2) . . . . ?
Ag P21 C27 N28 -178.28(16) . . . . ?
P21 C27 N28 C29 60.0(3) . . . . ?
P21 C27 N28 C30 -60.0(3) . . . . ?
C27 N28 C29 N23 -65.6(3) . . . . ?
C30 N28 C29 N23 56.5(3) . . . . ?
C22 N23 C29 N28 65.0(3) . . . . ?
C24 N23 C29 N28 -56.4(3) . . . . ?
C26 N25 C30 N28 -67.5(3) . . . . ?
C24 N25 C30 N28 54.7(3) . . . . ?
C29 N28 C30 N25 -55.5(3) . . . . ?
C27 N28 C30 N25 67.2(3) . . . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_ew12
_database_code_depnum_ccdc_archive 'CCDC 1905566'
loop_
_audit_author_name
_audit_author_address
'Dmytro Nesterov'
;Instituto Superior Tecnico Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-06-04 downloaded from the CCDC.
;

_vrf_PLAT971_ew12                
;
PROBLEM: Check Calcd Resid. Dens.  1.12A   From Ag1             2.56 eA-3  
RESPONSE: No twinning or model errors were found. Hence, this residual 
density peak can be ignored.
;



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H12 Ag F6 N4 O4 P'
_chemical_formula_weight         673.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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'

_cell_length_a                   9.7226(6)
_cell_length_b                   17.6420(4)
_cell_length_c                   13.3920(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.007(4)
_cell_angle_gamma                90
_cell_volume                     2296.72(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    5709
_cell_measurement_theta_min      2.7596
_cell_measurement_theta_max      28.7825

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.040
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.89113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            18587
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.765
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4036
_reflns_number_gt                3387
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+6.6601P] 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         4036
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.22192(4) 0.14969(2) 0.95232(3) 0.03047(14) Uani 1 1 d . . . . .
C1 C 0.0134(5) 0.1634(3) 0.7531(4) 0.0350(11) Uani 1 1 d . . . . .
H1A H 0.015888 0.109572 0.754057 0.042 Uiso 1 1 calc R U . . .
O4 O 0.5275(4) -0.18595(18) 0.8625(3) 0.0507(10) Uani 1 1 d . . . . .
C5 C 0.0679(4) 0.2773(2) 0.8289(3) 0.0275(10) Uani 1 1 d . . . . .
C6 C 0.0049(6) 0.4018(3) 0.7493(4) 0.0438(13) Uani 1 1 d . . . . .
C7 C 0.0620(5) 0.4421(3) 0.8421(4) 0.0413(13) Uani 1 1 d . . . . .
C8 C 0.1344(5) 0.3167(2) 0.9140(4) 0.0278(10) Uani 1 1 d . . . . .
C9 C 0.1287(5) 0.3960(2) 0.9211(4) 0.0313(11) Uani 1 1 d . . . . .
C10 C 0.1931(5) 0.4324(3) 1.0017(4) 0.0385(12) Uani 1 1 d . . . . .
H10A H 0.190391 0.486031 1.007519 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2604(5) 0.3892(3) 1.0724(4) 0.0378(12) Uani 1 1 d . . . . .
H11A H 0.305625 0.412336 1.127975 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2611(5) 0.3106(3) 1.0609(4) 0.0351(11) Uani 1 1 d . . . . .
H12A H 0.307798 0.280869 1.109950 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4790(5) 0.1636(3) 0.7882(4) 0.0321(11) Uani 1 1 d . . . . .
H13A H 0.455642 0.215906 0.788055 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5817(5) 0.1401(3) 0.7267(4) 0.0358(11) Uani 1 1 d . . . . .
H14A H 0.626530 0.174865 0.683913 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6181(5) 0.0646(3) 0.7286(4) 0.0350(11) Uani 1 1 d . . . . .
H15A H 0.689473 0.046507 0.687355 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5494(5) 0.0151(2) 0.7918(3) 0.0306(10) Uani 1 1 d . . . . .
C17 C 0.4438(5) 0.0432(2) 0.8500(3) 0.0255(10) Uani 1 1 d . . . . .
C18 C 0.5947(5) -0.0657(3) 0.8006(4) 0.0339(11) Uani 1 1 d . . . . .
C19 C 0.5040(5) -0.1184(3) 0.8617(4) 0.0339(11) Uani 1 1 d . . . . .
C20 C 0.3637(5) -0.0069(2) 0.9169(3) 0.0263(10) Uani 1 1 d . . . . .
C21 C 0.3931(5) -0.0850(2) 0.9220(3) 0.0315(11) Uani 1 1 d . . . . .
C22 C 0.3175(6) -0.1305(3) 0.9860(4) 0.0361(12) Uani 1 1 d . . . . .
H22A H 0.336383 -0.183162 0.991561 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2160(6) -0.0981(3) 1.0403(4) 0.0396(13) Uani 1 1 d . . . . .
H23A H 0.161894 -0.128224 1.083443 0.048 Uiso 1 1 calc R U . . .
C24 C 0.1927(5) -0.0213(3) 1.0322(3) 0.0338(11) Uani 1 1 d . . . . .
H24A H 0.121237 0.000354 1.070343 0.041 Uiso 1 1 calc R U . . .
F1A F 0.6688(7) 0.1016(4) 0.3031(4) 0.0572(18) Uani 0.606(6) 1 d . . P A 1
F2A F 0.5070(5) 0.1695(3) 0.3845(5) 0.0460(15) Uani 0.606(6) 1 d . . P A 1
F3A F 0.7176(5) 0.2191(3) 0.3575(5) 0.0453(17) Uani 0.606(6) 1 d . . P A 1
F4A F 0.8176(5) 0.1176(3) 0.4314(5) 0.0383(14) Uani 0.606(6) 1 d . . P A 1
F5A F 0.6065(5) 0.0685(3) 0.4583(5) 0.0528(18) Uani 0.606(6) 1 d . . P A 1
F6A F 0.6582(7) 0.1855(3) 0.5121(4) 0.0570(18) Uani 0.606(6) 1 d . . P A 1
F1B F 0.6852(11) 0.1846(6) 0.2898(7) 0.062(3) Uani 0.394(6) 1 d . . P A 2
F2B F 0.5851(11) 0.0848(5) 0.3589(10) 0.072(3) Uani 0.394(6) 1 d . . P A 2
F3B F 0.8113(9) 0.0949(4) 0.3685(8) 0.047(2) Uani 0.394(6) 1 d . . P A 2
F4B F 0.7939(9) 0.2120(4) 0.4335(7) 0.052(3) Uani 0.394(6) 1 d . . P A 2
F5B F 0.5623(9) 0.1999(4) 0.4336(7) 0.043(2) Uani 0.394(6) 1 d . . P A 2
F6B F 0.6938(11) 0.1117(5) 0.5081(6) 0.063(3) Uani 0.394(6) 1 d . . P A 2
C4 C 0.0081(5) 0.3167(3) 0.7489(4) 0.0328(11) Uani 1 1 d . . . . .
N3 N 0.4092(4) 0.11711(19) 0.8487(3) 0.0270(8) Uani 1 1 d . . . . .
C3 C -0.0507(5) 0.2765(3) 0.6698(4) 0.0392(12) Uani 1 1 d . . . . .
H3A H -0.091676 0.302507 0.614754 0.047 Uiso 1 1 calc R U . . .
N1 N 0.0707(4) 0.2007(2) 0.8305(3) 0.0295(9) Uani 1 1 d . . . . .
O2 O 0.0521(4) 0.51031(18) 0.8475(3) 0.0528(11) Uani 1 1 d . . . . .
C2 C -0.0488(5) 0.1985(3) 0.6724(4) 0.0375(12) Uani 1 1 d . . . . .
H2A H -0.089418 0.169664 0.619771 0.045 Uiso 1 1 calc R U . . .
N2 N 0.1995(4) 0.2755(2) 0.9846(3) 0.0286(8) Uani 1 1 d . . . . .
O3 O 0.6993(4) -0.0893(2) 0.7662(3) 0.0454(9) Uani 1 1 d . . . . .
N4 N 0.2658(4) 0.02450(19) 0.9731(3) 0.0271(8) Uani 1 1 d . . . . .
O1 O -0.0391(4) 0.4381(2) 0.6787(3) 0.0591(12) Uani 1 1 d . . . . .
P1 P 0.67035(15) 0.14491(7) 0.40559(10) 0.0338(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4 2.266(3) . ?
Ag1 N2 2.272(4) . ?
Ag1 N1 2.355(4) . ?
Ag1 N3 2.379(4) . ?
C1 N1 1.341(6) . ?
C1 C2 1.377(7) . ?
O4 C19 1.214(6) . ?
C5 N1 1.351(6) . ?
C5 C4 1.395(6) . ?
C5 C8 1.475(6) . ?
C6 O1 1.214(6) . ?
C6 C4 1.502(7) . ?
C6 C7 1.528(8) . ?
C7 O2 1.210(6) . ?
C7 C9 1.476(7) . ?
C8 N2 1.341(6) . ?
C8 C9 1.403(6) . ?
C9 C10 1.395(7) . ?
C10 C11 1.373(7) . ?
C11 C12 1.394(7) . ?
C12 N2 1.329(6) . ?
C13 N3 1.346(6) . ?
C13 C14 1.369(7) . ?
C14 C15 1.378(7) . ?
C15 C16 1.395(7) . ?
C16 C17 1.392(7) . ?
C16 C18 1.496(6) . ?
C17 N3 1.346(5) . ?
C17 C20 1.489(6) . ?
C18 O3 1.198(6) . ?
C18 C19 1.529(7) . ?
C19 C21 1.481(7) . ?
C20 N4 1.343(6) . ?
C20 C21 1.409(6) . ?
C21 C22 1.393(7) . ?
C22 C23 1.362(8) . ?
C23 C24 1.378(7) . ?
C24 N4 1.343(6) . ?
F1A P1 1.570(5) . ?
F2A P1 1.665(5) . ?
F3A P1 1.533(4) . ?
F4A P1 1.544(5) . ?
F5A P1 1.648(5) . ?
F6A P1 1.602(5) . ?
F1B P1 1.710(9) . ?
F2B P1 1.478(8) . ?
F3B P1 1.711(8) . ?
F4B P1 1.723(8) . ?
F5B P1 1.483(7) . ?
F6B P1 1.507(8) . ?
C4 C3 1.389(7) . ?
C3 C2 1.376(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
N4 Ag1 N2 161.32(14) . . ?
N4 Ag1 N1 124.85(13) . . ?
N2 Ag1 N1 72.39(13) . . ?
N4 Ag1 N3 72.04(13) . . ?
N2 Ag1 N3 115.06(13) . . ?
N1 Ag1 N3 99.41(13) . . ?
N1 C1 C2 123.8(4) . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C8 116.7(4) . . ?
C4 C5 C8 122.0(4) . . ?
O1 C6 C4 122.1(5) . . ?
O1 C6 C7 120.4(5) . . ?
C4 C6 C7 117.5(4) . . ?
O2 C7 C9 122.7(5) . . ?
O2 C7 C6 119.0(5) . . ?
C9 C7 C6 118.4(4) . . ?
N2 C8 C9 120.7(4) . . ?
N2 C8 C5 119.0(4) . . ?
C9 C8 C5 120.3(4) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 C7 119.1(4) . . ?
C8 C9 C7 121.3(4) . . ?
C11 C10 C9 118.7(4) . . ?
C10 C11 C12 118.6(5) . . ?
N2 C12 C11 123.1(4) . . ?
N3 C13 C14 123.9(4) . . ?
C13 C14 C15 118.1(5) . . ?
C14 C15 C16 119.4(5) . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 C18 121.0(4) . . ?
C15 C16 C18 120.1(4) . . ?
N3 C17 C16 121.7(4) . . ?
N3 C17 C20 116.7(4) . . ?
C16 C17 C20 121.6(4) . . ?
O3 C18 C16 123.4(5) . . ?
O3 C18 C19 119.8(4) . . ?
C16 C18 C19 116.7(4) . . ?
O4 C19 C21 121.6(5) . . ?
O4 C19 C18 119.4(5) . . ?
C21 C19 C18 118.9(4) . . ?
N4 C20 C21 121.4(4) . . ?
N4 C20 C17 118.4(4) . . ?
C21 C20 C17 120.2(4) . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 C19 120.2(4) . . ?
C20 C21 C19 120.8(4) . . ?
C23 C22 C21 118.9(4) . . ?
C22 C23 C24 119.3(5) . . ?
N4 C24 C23 123.4(5) . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 C6 120.3(4) . . ?
C5 C4 C6 120.3(4) . . ?
C17 N3 C13 118.0(4) . . ?
C17 N3 Ag1 114.9(3) . . ?
C13 N3 Ag1 127.1(3) . . ?
C2 C3 C4 119.0(5) . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Ag1 126.4(3) . . ?
C5 N1 Ag1 113.9(3) . . ?
C3 C2 C1 118.4(5) . . ?
C12 N2 C8 119.3(4) . . ?
C12 N2 Ag1 124.0(3) . . ?
C8 N2 Ag1 116.1(3) . . ?
C24 N4 C20 118.0(4) . . ?
C24 N4 Ag1 124.0(3) . . ?
C20 N4 Ag1 117.8(3) . . ?
F2B P1 F5B 100.5(5) . . ?
F2B P1 F6B 100.4(7) . . ?
F5B P1 F6B 96.9(5) . . ?
F3A P1 F4A 94.4(3) . . ?
F3A P1 F1A 92.7(4) . . ?
F4A P1 F1A 92.2(3) . . ?
F3A P1 F6A 91.1(3) . . ?
F4A P1 F6A 91.3(3) . . ?
F1A P1 F6A 174.6(4) . . ?
F3A P1 F5A 175.1(3) . . ?
F4A P1 F5A 90.2(3) . . ?
F1A P1 F5A 88.8(4) . . ?
F6A P1 F5A 87.1(3) . . ?
F3A P1 F2A 89.9(3) . . ?
F4A P1 F2A 175.4(3) . . ?
F1A P1 F2A 89.1(3) . . ?
F6A P1 F2A 87.1(3) . . ?
F5A P1 F2A 85.4(3) . . ?
F2B P1 F1B 88.1(7) . . ?
F5B P1 F1B 91.9(4) . . ?
F6B P1 F1B 166.4(6) . . ?
F2B P1 F3B 87.3(5) . . ?
F5B P1 F3B 170.2(4) . . ?
F6B P1 F3B 87.4(5) . . ?
F1B P1 F3B 82.4(5) . . ?
F2B P1 F4B 165.6(6) . . ?
F5B P1 F4B 89.4(5) . . ?
F6B P1 F4B 88.6(6) . . ?
F1B P1 F4B 81.1(5) . . ?
F3B P1 F4B 81.9(4) . . ?

_refine_diff_density_max         2.521
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.106

