# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_D1
_database_code_depnum_ccdc_archive 'CCDC 1858730'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2018-07-27 deposited with the CCDC.	2019-08-15 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            'C30 H24 Ag Cl N6 O6 P2'
_chemical_formula_weight         769.81

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'
Cl Cl 0.1484 0.1585 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.6372(6)
_cell_length_b                   15.7157(9)
_cell_length_c                   12.0166(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.087(7)
_cell_angle_gamma                90
_cell_volume                     1567.26(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5594
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      29.19

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.884
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            12110
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.397
_diffrn_reflns_theta_max         29.617
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3743
_reflns_number_gt                3219
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0863P)²+0.5148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3743
_refine_ls_number_parameters     232
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.192
_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 0.000000 0.500000 0.500000 0.04497(14) Uani 1 2 d S . P . .
O1 O 0.1290(3) 0.23024(12) 0.71327(19) 0.0586(6) Uani 1 1 d . . . . .
P1 P 0.09841(8) 0.30954(4) 0.64486(6) 0.03686(18) Uani 1 1 d . . . . .
C11 C 0.2247(3) 0.39652(15) 0.7175(2) 0.0362(5) Uani 1 1 d . . . . .
C12 C 0.3494(4) 0.38003(19) 0.8147(2) 0.0489(7) Uani 1 1 d . . . . .
H12 H 0.364454 0.325651 0.846422 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4516(4) 0.4456(2) 0.8644(3) 0.0587(8) Uani 1 1 d . . . . .
H13 H 0.540112 0.435479 0.927572 0.070 Uiso 1 1 calc R U . . .
C14 C 0.4202(4) 0.5258(2) 0.8188(3) 0.0517(7) Uani 1 1 d . . . . .
H14 H 0.485516 0.571279 0.852458 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2924(4) 0.53845(17) 0.7237(2) 0.0444(6) Uani 1 1 d . . . . .
H15 H 0.272016 0.593206 0.693946 0.053 Uiso 1 1 calc R U . . .
N1 N 0.1944(3) 0.47460(14) 0.67113(19) 0.0383(5) Uani 1 1 d . . . . .
C21 C 0.1401(3) 0.29950(15) 0.5062(2) 0.0367(5) Uani 1 1 d . . . . .
C22 C 0.2242(3) 0.22978(18) 0.4842(3) 0.0477(7) Uani 1 1 d . . . . .
H22 H 0.260594 0.187953 0.540103 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2525(4) 0.2238(2) 0.3780(3) 0.0646(9) Uani 1 1 d . . . . .
H23 H 0.308451 0.177574 0.360261 0.078 Uiso 1 1 calc R U . . .
C24 C 0.1974(5) 0.2868(2) 0.2982(3) 0.0649(9) Uani 1 1 d . . . . .
H24 H 0.215636 0.283714 0.225567 0.078 Uiso 1 1 calc R U . . .
C25 C 0.1151(4) 0.3545(2) 0.3262(3) 0.0571(8) Uani 1 1 d . . . . .
H25 H 0.076791 0.396457 0.270885 0.069 Uiso 1 1 calc R U . . .
N2 N 0.0877(3) 0.36252(15) 0.4300(2) 0.0445(5) Uani 1 1 d . . . . .
C31 C -0.1094(3) 0.34588(18) 0.6064(2) 0.0401(6) Uani 1 1 d . . . . .
C32 C -0.1665(4) 0.40938(19) 0.6623(3) 0.0483(7) Uani 1 1 d . . . . .
H32 H -0.097620 0.440134 0.721913 0.058 Uiso 1 1 calc R U . . .
C33 C -0.3312(5) 0.4264(2) 0.6269(4) 0.0665(10) Uani 1 1 d . . . . .
H33 H -0.375006 0.469070 0.662489 0.080 Uiso 1 1 calc R U . . .
C34 C -0.4274(4) 0.3792(3) 0.5385(4) 0.0732(11) Uani 1 1 d . . . . .
H34 H -0.537582 0.389657 0.512765 0.088 Uiso 1 1 calc R U . . .
C35 C -0.3594(4) 0.3165(3) 0.4889(3) 0.0711(10) Uani 1 1 d . . . . .
H35 H -0.426151 0.284678 0.429468 0.085 Uiso 1 1 calc R U . . .
N3 N -0.2032(3) 0.2987(2) 0.5209(2) 0.0580(7) Uani 1 1 d . . . . .
Cl1 Cl 0.9860(9) 0.5066(4) 0.9963(6) 0.1009(11) Uani 0.5 1 d D U P A -1
O11 O 1.0175(13) 0.4336(4) 1.0640(7) 0.160(3) Uani 0.5 1 d D U P A -1
O12 O 0.8352(8) 0.4976(4) 0.9115(7) 0.127(2) Uani 0.5 1 d D U P A -1
O13 O 0.9763(11) 0.5785(4) 1.0643(6) 0.139(2) Uani 0.5 1 d D U P A -1
O14 O 1.1039(10) 0.5214(6) 0.9379(7) 0.119(2) Uani 0.5 1 d D U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.301(2) . yes
Ag1 N1 2.301(2) 3_566 ?
Ag1 N2 2.511(2) . yes
Ag1 N2 2.511(2) 3_566 ?
O1 P1 1.4759(19) . ?
P1 C11 1.815(3) . ?
P1 C21 1.806(3) . ?
P1 C31 1.817(3) . ?
C11 C12 1.376(4) . ?
C11 N1 1.343(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(4) . ?
C15 H15 0.9300 . ?
C15 N1 1.352(4) . ?
C21 C22 1.380(4) . ?
C21 N2 1.340(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(5) . ?
C25 H25 0.9300 . ?
C25 N2 1.337(4) . ?
C31 C32 1.369(4) . ?
C31 N3 1.342(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.366(6) . ?
C35 H35 0.9300 . ?
C35 N3 1.326(5) . ?
Cl1 O11 1.389(4) . ?
Cl1 O12 1.422(5) . ?
Cl1 O13 1.410(5) . ?
Cl1 O14 1.407(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 180.0 . 3_566 yes
N1 Ag1 N2 86.40(8) . . yes
N1 Ag1 N2 86.40(8) 3_566 3_566 ?
N1 Ag1 N2 93.60(8) . 3_566 yes
N1 Ag1 N2 93.60(8) 3_566 . ?
N2 Ag1 N2 180.0 3_566 . yes
O1 P1 C11 112.17(12) . . ?
O1 P1 C21 112.91(13) . . ?
O1 P1 C31 114.75(14) . . ?
C11 P1 C31 107.77(12) . . ?
C21 P1 C11 105.22(12) . . ?
C21 P1 C31 103.19(12) . . ?
C12 C11 P1 119.4(2) . . ?
N1 C11 P1 117.81(18) . . ?
N1 C11 C12 122.8(2) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 118.7 . . ?
N1 C15 C14 122.7(3) . . ?
N1 C15 H15 118.7 . . ?
C11 N1 Ag1 122.65(17) . . ?
C11 N1 C15 117.3(2) . . ?
C15 N1 Ag1 119.78(19) . . ?
C22 C21 P1 119.8(2) . . ?
N2 C21 P1 116.78(19) . . ?
N2 C21 C22 123.5(3) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 118.7 . . ?
N2 C25 C24 122.6(3) . . ?
N2 C25 H25 118.7 . . ?
C21 N2 Ag1 118.86(17) . . ?
C25 N2 Ag1 122.8(2) . . ?
C25 N2 C21 117.0(3) . . ?
C32 C31 P1 124.7(2) . . ?
N3 C31 P1 111.4(2) . . ?
N3 C31 C32 123.7(3) . . ?
C31 C32 H32 121.1 . . ?
C31 C32 C33 117.8(3) . . ?
C33 C32 H32 121.1 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.7(3) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 118.2 . . ?
N3 C35 C34 123.5(4) . . ?
N3 C35 H35 118.2 . . ?
C35 N3 C31 117.1(3) . . ?
O11 Cl1 O12 109.2(4) . . ?
O11 Cl1 O13 110.8(4) . . ?
O11 Cl1 O14 112.1(4) . . ?
O13 Cl1 O12 107.8(4) . . ?
O14 Cl1 O12 107.8(4) . . ?
O14 Cl1 O13 108.9(4) . . ?

_refine_diff_density_max         0.843
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.083



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1858731'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2018-07-27 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Ag Cl N6 O6 P2'
_chemical_formula_weight         769.81

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'
Cl Cl 0.1484 0.1585 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.5466(3)
_cell_length_b                   15.6404(4)
_cell_length_c                   11.9157(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.930(4)
_cell_angle_gamma                90
_cell_volume                     1531.63(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5685
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      29.36

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.905
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            12438
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.424
_diffrn_reflns_theta_max         29.629
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3769
_reflns_number_gt                3276
_reflns_threshold_expression     >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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.0722P)²+1.8635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3769
_refine_ls_number_parameters     232
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0000 0.5000 0.5000 0.02069(12) Uani 1 2 d S . P . .
O1 O 0.1264(3) 0.23024(14) 0.7172(2) 0.0371(6) Uani 1 1 d . . . . .
P1 P 0.09715(9) 0.30960(4) 0.64726(6) 0.02105(17) Uani 1 1 d . . . . .
C11 C 0.2249(3) 0.39690(17) 0.7197(2) 0.0196(5) Uani 1 1 d . . . . .
C12 C 0.3521(4) 0.37985(19) 0.8174(2) 0.0261(6) Uani 1 1 d . . . . .
H12 H 0.3680 0.3240 0.8499 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4557(4) 0.4462(2) 0.8667(3) 0.0312(7) Uani 1 1 d . . . . .
H13 H 0.5471 0.4360 0.9317 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4243(4) 0.5274(2) 0.8202(3) 0.0278(6) Uani 1 1 d . . . . .
H14 H 0.4923 0.5740 0.8538 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2926(4) 0.53973(18) 0.7241(2) 0.0228(6) Uani 1 1 d . . . . .
H15 H 0.2705 0.5958 0.6933 0.027 Uiso 1 1 calc R U . . .
N1 N 0.1943(3) 0.47562(15) 0.6724(2) 0.0189(4) Uani 1 1 d . . . . .
C21 C 0.1400(3) 0.29855(17) 0.5071(2) 0.0208(5) Uani 1 1 d . . . . .
C22 C 0.2258(4) 0.2279(2) 0.4863(3) 0.0322(7) Uani 1 1 d . . . . .
H22 H 0.2629 0.1854 0.5443 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2557(4) 0.2214(3) 0.3786(3) 0.0442(10) Uani 1 1 d . . . . .
H23 H 0.3148 0.1741 0.3612 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1989(4) 0.2842(3) 0.2965(3) 0.0434(9) Uani 1 1 d . . . . .
H24 H 0.2173 0.2804 0.2216 0.052 Uiso 1 1 calc R U . . .
C25 C 0.1148(4) 0.3528(2) 0.3246(3) 0.0325(7) Uani 1 1 d . . . . .
H25 H 0.0755 0.3957 0.2674 0.039 Uiso 1 1 calc R U . . .
N2 N 0.0865(3) 0.36122(15) 0.4292(2) 0.0234(5) Uani 1 1 d . . . . .
C31 C -0.1118(3) 0.34710(18) 0.6072(2) 0.0224(6) Uani 1 1 d . . . . .
C32 C -0.1698(4) 0.4119(2) 0.6633(3) 0.0271(6) Uani 1 1 d . . . . .
H32 H -0.0987 0.4434 0.7246 0.032 Uiso 1 1 calc R U . . .
C33 C -0.3353(4) 0.4298(2) 0.6272(3) 0.0368(8) Uani 1 1 d . . . . .
H33 H -0.3803 0.4742 0.6631 0.044 Uiso 1 1 calc R U . . .
C34 C -0.4329(4) 0.3816(3) 0.5383(3) 0.0399(8) Uani 1 1 d . . . . .
H34 H -0.5464 0.3926 0.5118 0.048 Uiso 1 1 calc R U . . .
C35 C -0.3645(4) 0.3173(2) 0.4881(3) 0.0370(8) Uani 1 1 d . . . . .
H35 H -0.4333 0.2845 0.4270 0.044 Uiso 1 1 calc R U . . .
N3 N -0.2059(3) 0.29908(18) 0.5215(2) 0.0306(6) Uani 1 1 d . . . . .
Cl1 Cl 0.9790(6) 0.5113(3) 0.9966(5) 0.0581(10) Uani 0.5 1 d D U P A -1
O11 O 1.0089(11) 0.4401(4) 1.0672(6) 0.113(2) Uani 0.5 1 d D U P A -1
O12 O 0.8273(6) 0.5007(4) 0.9090(5) 0.0701(17) Uani 0.5 1 d D U P A -1
O13 O 0.9644(8) 0.5860(4) 1.0590(6) 0.0890(18) Uani 0.5 1 d D U P A -1
O14 O 1.0976(7) 0.5257(5) 0.9359(6) 0.0648(15) Uani 0.5 1 d D U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.292(2) . yes
Ag1 N1 2.292(2) 3_566 ?
Ag1 N2 2.512(2) . yes
Ag1 N2 2.512(2) 3_566 ?
O1 P1 1.478(2) . ?
P1 C11 1.812(3) . ?
P1 C21 1.813(3) . ?
P1 C31 1.815(3) . ?
C11 C12 1.383(4) . ?
C11 N1 1.349(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9500 . ?
C15 N1 1.344(4) . ?
C21 C22 1.385(4) . ?
C21 N2 1.341(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(5) . ?
C25 H25 0.9500 . ?
C25 N2 1.340(4) . ?
C31 C32 1.379(4) . ?
C31 N3 1.343(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(5) . ?
C35 H35 0.9500 . ?
C35 N3 1.335(4) . ?
Cl1 O11 1.376(4) . ?
Cl1 O12 1.433(4) . ?
Cl1 O13 1.408(4) . ?
Cl1 O14 1.415(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 180.0 . 3_566 yes
N1 Ag1 N2 87.10(8) . . yes
N1 Ag1 N2 87.10(8) 3_566 3_566 ?
N1 Ag1 N2 92.90(8) . 3_566 yes
N1 Ag1 N2 92.90(8) 3_566 . ?
N2 Ag1 N2 180.00(11) . 3_566 yes
O1 P1 C11 112.19(13) . . ?
O1 P1 C21 113.20(14) . . ?
O1 P1 C31 114.93(14) . . ?
C11 P1 C21 105.23(12) . . ?
C11 P1 C31 107.61(13) . . ?
C21 P1 C31 102.81(13) . . ?
C12 C11 P1 119.1(2) . . ?
N1 C11 P1 117.8(2) . . ?
N1 C11 C12 123.0(3) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(3) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 118.6 . . ?
N1 C15 C14 122.7(3) . . ?
N1 C15 H15 118.6 . . ?
C11 N1 Ag1 122.39(18) . . ?
C15 N1 Ag1 119.65(19) . . ?
C15 N1 C11 117.7(2) . . ?
C22 C21 P1 119.5(2) . . ?
N2 C21 P1 116.8(2) . . ?
N2 C21 C22 123.7(3) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 117.9(3) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 118.6 . . ?
N2 C25 C24 122.7(3) . . ?
N2 C25 H25 118.6 . . ?
C21 N2 Ag1 118.36(18) . . ?
C25 N2 Ag1 122.8(2) . . ?
C25 N2 C21 117.2(3) . . ?
C32 C31 P1 124.7(2) . . ?
N3 C31 P1 111.1(2) . . ?
N3 C31 C32 124.1(3) . . ?
C31 C32 H32 121.0 . . ?
C31 C32 C33 118.0(3) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.5(3) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 118.6 . . ?
N3 C35 C34 122.9(3) . . ?
N3 C35 H35 118.6 . . ?
C35 N3 C31 117.0(3) . . ?
O11 Cl1 O12 109.3(4) . . ?
O11 Cl1 O13 112.1(4) . . ?
O11 Cl1 O14 113.7(4) . . ?
O13 Cl1 O12 106.6(4) . . ?
O13 Cl1 O14 108.5(4) . . ?
O14 Cl1 O12 106.1(4) . . ?

_refine_diff_density_max         1.275
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.103



_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_d5
_database_code_depnum_ccdc_archive 'CCDC 1896382'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Novosibirsk Institute of Organic Chemistry Novosibirsk
Russia
;
_audit_update_record             
;
2019-02-10 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 silver(I) complex with tris(2-pyridyl)phosphine oxide 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 Ag B F4 N6 O2 P2'
_chemical_formula_sum            'C30 H24 Ag B F4 N6 O2 P2'
_chemical_formula_weight         757.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3435(7)
_cell_length_b                   9.9903(8)
_cell_length_c                   17.8533(15)
_cell_angle_alpha                81.010(5)
_cell_angle_beta                 88.125(5)
_cell_angle_gamma                82.406(4)
_cell_volume                     1631.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7514
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25068
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         27.67
_reflns_number_total             7411
_reflns_number_gt                5562
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0999P)²+0.8991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7411
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 1.0000 0.0000 0.06822(17) Uani 1 2 d S . .
P1 P 0.78297(9) 0.74268(9) -0.04722(5) 0.0534(2) Uani 1 1 d . . .
O1 O 0.8999(3) 0.6420(3) -0.07015(19) 0.0794(8) Uani 1 1 d . . .
N1 N 0.4953(3) 0.8105(4) -0.0744(2) 0.0755(10) Uani 1 1 d . . .
N2 N 0.7219(3) 1.0211(3) -0.0685(2) 0.0710(9) Uani 1 1 d . . .
N3 N 0.6616(4) 0.8130(3) 0.08279(18) 0.0647(8) Uani 1 1 d . . .
C1 C 0.6091(4) 0.7198(3) -0.0824(2) 0.0537(7) Uani 1 1 d . . .
C2 C 0.6015(5) 0.6071(5) -0.1163(3) 0.0817(12) Uani 1 1 d . . .
H2A H 0.6838 0.5464 -0.1228 0.098 Uiso 1 1 calc R . .
C3 C 0.4702(6) 0.5859(6) -0.1406(4) 0.1048(18) Uani 1 1 d U . .
H3A H 0.4620 0.5091 -0.1628 0.126 Uiso 1 1 calc R . .
C4 C 0.3512(6) 0.6775(6) -0.1322(4) 0.0956(16) Uani 1 1 d U . .
H4A H 0.2611 0.6650 -0.1485 0.115 Uiso 1 1 calc R . .
C5 C 0.3688(5) 0.7878(5) -0.0991(4) 0.0936(16) Uani 1 1 d . . .
H5A H 0.2882 0.8509 -0.0935 0.112 Uiso 1 1 calc R . .
C6 C 0.8193(3) 0.9171(4) -0.0808(2) 0.0517(7) Uani 1 1 d . . .
C7 C 0.9486(4) 0.9351(5) -0.1180(2) 0.0692(10) Uani 1 1 d . . .
H7A H 1.0142 0.8599 -0.1259 0.083 Uiso 1 1 calc R . .
C8 C 0.9791(4) 1.0646(5) -0.1432(3) 0.0795(12) Uani 1 1 d . . .
H8A H 1.0664 1.0788 -0.1676 0.095 Uiso 1 1 calc R . .
C9 C 0.8812(5) 1.1717(5) -0.1322(3) 0.0793(12) Uani 1 1 d . . .
H9A H 0.8991 1.2607 -0.1495 0.095 Uiso 1 1 calc R . .
C10 C 0.7544(5) 1.1467(5) -0.0948(3) 0.0879(15) Uani 1 1 d . . .
H10A H 0.6872 1.2210 -0.0874 0.105 Uiso 1 1 calc R . .
C11 C 0.7623(4) 0.7264(3) 0.0547(2) 0.0539(8) Uani 1 1 d . . .
C12 C 0.8503(5) 0.6256(4) 0.0996(3) 0.0665(10) Uani 1 1 d . . .
H12A H 0.9201 0.5669 0.0783 0.080 Uiso 1 1 calc R . .
C13 C 0.8305(6) 0.6151(5) 0.1779(3) 0.0857(14) Uani 1 1 d . . .
H13A H 0.8860 0.5469 0.2100 0.103 Uiso 1 1 calc R . .
C14 C 0.7315(7) 0.7030(6) 0.2068(3) 0.0920(16) Uani 1 1 d . . .
H14A H 0.7196 0.6983 0.2591 0.110 Uiso 1 1 calc R . .
C15 C 0.6476(6) 0.8005(5) 0.1582(3) 0.0832(12) Uani 1 1 d . . .
H15A H 0.5781 0.8604 0.1788 0.100 Uiso 1 1 calc R . .
Ag3 Ag 0.5000 1.0000 -0.5000 0.07430(17) Uani 1 2 d S . .
P3 P 0.71542(11) 1.04787(12) -0.66288(6) 0.0673(3) Uani 1 1 d . . .
O3 O 0.8058(4) 1.0564(4) -0.73266(19) 0.0974(11) Uani 1 1 d . . .
N7 N 0.7152(3) 0.8812(4) -0.5262(2) 0.0686(8) Uani 1 1 d . . .
N8 N 0.6182(4) 1.2071(4) -0.5584(2) 0.0720(9) Uani 1 1 d . . .
N11 N 0.4876(6) 1.1115(6) -0.3341(3) 0.1193(18) Uani 1 1 d . . .
C31 C 0.7886(4) 0.9088(5) -0.5919(3) 0.0693(10) Uani 1 1 d . . .
C32 C 0.9148(6) 0.8306(6) -0.6063(4) 0.1043(17) Uani 1 1 d . . .
H32A H 0.9628 0.8489 -0.6525 0.125 Uiso 1 1 calc R . .
C33 C 0.9710(7) 0.7237(7) -0.5517(5) 0.132(3) Uani 1 1 d . . .
H33A H 1.0579 0.6710 -0.5602 0.158 Uiso 1 1 calc R . .
C34 C 0.8986(7) 0.6983(7) -0.4871(4) 0.117(2) Uani 1 1 d . . .
H34A H 0.9343 0.6266 -0.4501 0.140 Uiso 1 1 calc R . .
C35 C 0.7713(6) 0.7770(6) -0.4748(3) 0.0922(15) Uani 1 1 d . . .
H35A H 0.7222 0.7575 -0.4290 0.111 Uiso 1 1 calc R . .
C36 C 0.7042(4) 1.2006(4) -0.6196(2) 0.0648(9) Uani 1 1 d . . .
C37 C 0.7848(5) 1.3027(5) -0.6496(3) 0.0833(13) Uani 1 1 d . . .
H37A H 0.8446 1.2943 -0.6917 0.100 Uiso 1 1 calc R . .
C38 C 0.7735(7) 1.4180(6) -0.6149(4) 0.1008(17) Uani 1 1 d . . .
H38A H 0.8236 1.4907 -0.6342 0.121 Uiso 1 1 calc R . .
C39 C 0.6867(7) 1.4236(6) -0.5511(4) 0.1057(18) Uani 1 1 d . . .
H39A H 0.6793 1.4992 -0.5260 0.127 Uiso 1 1 calc R . .
C40 C 0.6125(6) 1.3172(5) -0.5254(3) 0.0924(14) Uani 1 1 d . . .
H40A H 0.5545 1.3221 -0.4823 0.111 Uiso 1 1 calc R . .
C51 C 0.4691(5) 0.9787(6) -0.3244(2) 0.0790(13) Uani 1 1 d . . .
C52 C 0.5707(6) 0.8725(8) -0.2988(3) 0.1099(19) Uani 1 1 d . . .
H52A H 0.5515 0.7824 -0.2921 0.132 Uiso 1 1 calc R . .
C53 C 0.7046(7) 0.9064(13) -0.2833(4) 0.155(4) Uani 1 1 d . . .
H53A H 0.7772 0.8374 -0.2646 0.186 Uiso 1 1 calc R . .
C54 C 0.7312(10) 1.0342(17) -0.2945(4) 0.182(6) Uani 1 1 d . . .
H54A H 0.8232 1.0551 -0.2870 0.218 Uiso 1 1 calc R . .
C55 C 0.6173(11) 1.1394(12) -0.3182(4) 0.166(4) Uani 1 1 d . . .
H55A H 0.6339 1.2301 -0.3228 0.199 Uiso 1 1 calc R . .
F1 F 0.8735(9) 0.3713(10) -0.3051(5) 0.265(4) Uani 1 1 d . . .
F2 F 0.799(2) 0.5833(8) -0.3042(4) 0.473(13) Uani 1 1 d . . .
F3 F 0.6985(9) 0.4232(8) -0.2461(3) 0.232(3) Uani 1 1 d . . .
F4 F 0.7164(8) 0.4721(8) -0.3740(3) 0.222(3) Uani 1 1 d . . .
B1 B 0.7692(18) 0.4748(7) -0.3073(4) 0.173(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.389(3) . ?
Ag1 N2 2.389(3) 2_675 ?
Ag1 N1 2.482(3) 2_675 ?
Ag1 N1 2.482(3) . ?
Ag1 N3 2.548(3) 2_675 ?
Ag1 N3 2.548(3) . ?
P1 O1 1.477(3) . ?
P1 C11 1.808(4) . ?
P1 C1 1.815(3) . ?
P1 C6 1.824(4) . ?
N1 C1 1.323(5) . ?
N1 C5 1.334(5) . ?
N2 C6 1.328(5) . ?
N2 C10 1.339(5) . ?
N3 C11 1.332(5) . ?
N3 C15 1.337(5) . ?
C1 C2 1.370(5) . ?
C2 C3 1.367(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.364(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.358(7) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(5) . ?
C7 C8 1.366(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.347(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.373(6) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(5) . ?
C12 C13 1.394(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.338(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.377(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
Ag3 N7 2.270(3) 2_674 ?
Ag3 N7 2.270(3) . ?
Ag3 N8 2.538(4) . ?
Ag3 N8 2.538(4) 2_674 ?
P3 O3 1.480(3) . ?
P3 C36 1.804(5) . ?
P3 C51 1.805(5) 2_674 ?
P3 C31 1.805(5) . ?
N7 C35 1.337(6) . ?
N7 C31 1.348(5) . ?
N8 C40 1.321(6) . ?
N8 C36 1.340(5) . ?
N11 C55 1.327(9) . ?
N11 C51 1.344(7) . ?
C31 C32 1.366(6) . ?
C32 C33 1.388(9) . ?
C32 H32A 0.9300 . ?
C33 C34 1.324(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.368(8) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C37 1.379(6) . ?
C37 C38 1.381(8) . ?
C37 H37A 0.9300 . ?
C38 C39 1.381(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.357(9) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C51 C52 1.359(8) . ?
C51 P3 1.805(5) 2_674 ?
C52 C53 1.386(9) . ?
C52 H52A 0.9300 . ?
C53 C54 1.316(15) . ?
C53 H53A 0.9300 . ?
C54 C55 1.419(16) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
F1 B1 1.321(12) . ?
F2 B1 1.164(12) . ?
F3 B1 1.328(12) . ?
F4 B1 1.310(11) . ?

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 N2 180.0 . 2_675 ?
N2 Ag1 N1 98.17(12) . 2_675 ?
N2 Ag1 N1 81.83(12) 2_675 2_675 ?
N2 Ag1 N1 81.83(12) . . ?
N2 Ag1 N1 98.17(12) 2_675 . ?
N1 Ag1 N1 180.00(14) 2_675 . ?
N2 Ag1 N3 98.56(11) . 2_675 ?
N2 Ag1 N3 81.44(11) 2_675 2_675 ?
N1 Ag1 N3 80.70(11) 2_675 2_675 ?
N1 Ag1 N3 99.30(11) . 2_675 ?
N2 Ag1 N3 81.44(11) . . ?
N2 Ag1 N3 98.56(11) 2_675 . ?
N1 Ag1 N3 99.30(11) 2_675 . ?
N1 Ag1 N3 80.70(11) . . ?
N3 Ag1 N3 180.00(13) 2_675 . ?
O1 P1 C11 111.95(18) . . ?
O1 P1 C1 111.71(17) . . ?
C11 P1 C1 105.78(16) . . ?
O1 P1 C6 111.20(18) . . ?
C11 P1 C6 106.83(16) . . ?
C1 P1 C6 109.10(15) . . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Ag1 122.9(2) . . ?
C5 N1 Ag1 118.8(3) . . ?
C6 N2 C10 116.7(3) . . ?
C6 N2 Ag1 124.9(2) . . ?
C10 N2 Ag1 118.4(3) . . ?
C11 N3 C15 117.4(4) . . ?
C11 N3 Ag1 123.2(2) . . ?
C15 N3 Ag1 119.4(3) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 P1 119.7(2) . . ?
C2 C1 P1 117.9(3) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 H4A 121.1 . . ?
C3 C4 H4A 121.1 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
N2 C6 C7 122.6(4) . . ?
N2 C6 P1 119.4(3) . . ?
C7 C6 P1 117.9(3) . . ?
C8 C7 C6 119.2(4) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
N2 C10 C9 123.7(4) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N3 C11 C12 123.2(4) . . ?
N3 C11 P1 117.9(3) . . ?
C12 C11 P1 118.9(3) . . ?
C11 C12 C13 117.4(4) . . ?
C11 C12 H12A 121.3 . . ?
C13 C12 H12A 121.3 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
N3 C15 C14 123.0(5) . . ?
N3 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
N7 Ag3 N7 180.00(17) 2_674 . ?
N7 Ag3 N8 95.84(12) 2_674 . ?
N7 Ag3 N8 84.16(12) . . ?
N7 Ag3 N8 84.16(12) 2_674 2_674 ?
N7 Ag3 N8 95.84(12) . 2_674 ?
N8 Ag3 N8 180.00(16) . 2_674 ?
O3 P3 C36 112.3(2) . . ?
O3 P3 C51 115.1(2) . 2_674 ?
C36 P3 C51 105.5(2) . 2_674 ?
O3 P3 C31 111.4(2) . . ?
C36 P3 C31 106.16(19) . . ?
C51 P3 C31 105.7(2) 2_674 . ?
C35 N7 C31 118.1(4) . . ?
C35 N7 Ag3 118.7(3) . . ?
C31 N7 Ag3 123.2(3) . . ?
C40 N8 C36 117.6(4) . . ?
C40 N8 Ag3 122.1(3) . . ?
C36 N8 Ag3 119.8(3) . . ?
C55 N11 C51 116.5(8) . . ?
N7 C31 C32 120.9(5) . . ?
N7 C31 P3 119.3(3) . . ?
C32 C31 P3 119.7(4) . . ?
C31 C32 C33 119.7(6) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C34 C33 C32 118.8(5) . . ?
C34 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
C33 C34 C35 120.2(6) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
N7 C35 C34 122.3(6) . . ?
N7 C35 H35A 118.9 . . ?
C34 C35 H35A 118.9 . . ?
N8 C36 C37 123.3(4) . . ?
N8 C36 P3 117.3(3) . . ?
C37 C36 P3 119.4(4) . . ?
C36 C37 C38 117.7(5) . . ?
C36 C37 H37A 121.1 . . ?
C38 C37 H37A 121.1 . . ?
C37 C38 C39 118.9(5) . . ?
C37 C38 H38A 120.6 . . ?
C39 C38 H38A 120.6 . . ?
C40 C39 C38 119.1(6) . . ?
C40 C39 H39A 120.5 . . ?
C38 C39 H39A 120.5 . . ?
N8 C40 C39 123.4(5) . . ?
N8 C40 H40A 118.3 . . ?
C39 C40 H40A 118.3 . . ?
N11 C51 C52 125.4(5) . . ?
N11 C51 P3 113.1(4) . 2_674 ?
C52 C51 P3 121.0(5) . 2_674 ?
C51 C52 C53 116.1(8) . . ?
C51 C52 H52A 122.0 . . ?
C53 C52 H52A 121.9 . . ?
C54 C53 C52 121.3(10) . . ?
C54 C53 H53A 119.4 . . ?
C52 C53 H53A 119.4 . . ?
C53 C54 C55 119.0(7) . . ?
C53 C54 H54A 120.5 . . ?
C55 C54 H54A 120.5 . . ?
N11 C55 C54 121.6(9) . . ?
N11 C55 H55A 119.2 . . ?
C54 C55 H55A 119.2 . . ?
F2 B1 F4 109.9(8) . . ?
F2 B1 F1 118.9(19) . . ?
F4 B1 F1 99.4(7) . . ?
F2 B1 F3 113.1(9) . . ?
F4 B1 F3 118.4(14) . . ?
F1 B1 F3 96.2(6) . . ?

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
N2 Ag1 N1 C1 45.5(3) . . . . ?
N2 Ag1 N1 C1 -134.5(3) 2_675 . . . ?
N1 Ag1 N1 C1 76(100) 2_675 . . . ?
N3 Ag1 N1 C1 142.9(3) 2_675 . . . ?
N3 Ag1 N1 C1 -37.1(3) . . . . ?
N2 Ag1 N1 C5 -143.6(4) . . . . ?
N2 Ag1 N1 C5 36.4(4) 2_675 . . . ?
N1 Ag1 N1 C5 -113(100) 2_675 . . . ?
N3 Ag1 N1 C5 -46.2(4) 2_675 . . . ?
N3 Ag1 N1 C5 133.8(4) . . . . ?
N2 Ag1 N2 C6 80(76) 2_675 . . . ?
N1 Ag1 N2 C6 137.4(3) 2_675 . . . ?
N1 Ag1 N2 C6 -42.6(3) . . . . ?
N3 Ag1 N2 C6 -140.8(3) 2_675 . . . ?
N3 Ag1 N2 C6 39.2(3) . . . . ?
N2 Ag1 N2 C10 -98(100) 2_675 . . . ?
N1 Ag1 N2 C10 -40.4(4) 2_675 . . . ?
N1 Ag1 N2 C10 139.6(4) . . . . ?
N3 Ag1 N2 C10 41.3(4) 2_675 . . . ?
N3 Ag1 N2 C10 -138.7(4) . . . . ?
N2 Ag1 N3 C11 -41.0(3) . . . . ?
N2 Ag1 N3 C11 139.0(3) 2_675 . . . ?
N1 Ag1 N3 C11 -137.9(3) 2_675 . . . ?
N1 Ag1 N3 C11 42.1(3) . . . . ?
N3 Ag1 N3 C11 -178(100) 2_675 . . . ?
N2 Ag1 N3 C15 138.1(3) . . . . ?
N2 Ag1 N3 C15 -41.9(3) 2_675 . . . ?
N1 Ag1 N3 C15 41.2(3) 2_675 . . . ?
N1 Ag1 N3 C15 -138.8(3) . . . . ?
N3 Ag1 N3 C15 1(100) 2_675 . . . ?
C5 N1 C1 C2 1.6(7) . . . . ?
Ag1 N1 C1 C2 172.6(4) . . . . ?
C5 N1 C1 P1 -178.2(4) . . . . ?
Ag1 N1 C1 P1 -7.2(5) . . . . ?
O1 P1 C1 N1 -172.5(3) . . . . ?
C11 P1 C1 N1 65.5(4) . . . . ?
C6 P1 C1 N1 -49.1(4) . . . . ?
O1 P1 C1 C2 7.8(4) . . . . ?
C11 P1 C1 C2 -114.3(4) . . . . ?
C6 P1 C1 C2 131.1(4) . . . . ?
N1 C1 C2 C3 -2.2(7) . . . . ?
P1 C1 C2 C3 177.6(4) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C1 N1 C5 C4 -0.3(9) . . . . ?
Ag1 N1 C5 C4 -171.7(5) . . . . ?
C3 C4 C5 N1 -0.3(10) . . . . ?
C10 N2 C6 C7 0.6(6) . . . . ?
Ag1 N2 C6 C7 -177.3(3) . . . . ?
C10 N2 C6 P1 -179.6(4) . . . . ?
Ag1 N2 C6 P1 2.5(5) . . . . ?
O1 P1 C6 N2 176.8(3) . . . . ?
C11 P1 C6 N2 -60.8(3) . . . . ?
C1 P1 C6 N2 53.1(3) . . . . ?
O1 P1 C6 C7 -3.5(4) . . . . ?
C11 P1 C6 C7 119.0(3) . . . . ?
C1 P1 C6 C7 -127.1(3) . . . . ?
N2 C6 C7 C8 0.3(6) . . . . ?
P1 C6 C7 C8 -179.5(3) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
C6 N2 C10 C9 -0.8(8) . . . . ?
Ag1 N2 C10 C9 177.2(4) . . . . ?
C8 C9 C10 N2 0.0(8) . . . . ?
C15 N3 C11 C12 0.5(5) . . . . ?
Ag1 N3 C11 C12 179.7(3) . . . . ?
C15 N3 C11 P1 -179.7(3) . . . . ?
Ag1 N3 C11 P1 -0.6(4) . . . . ?
O1 P1 C11 N3 179.0(3) . . . . ?
C1 P1 C11 N3 -59.1(3) . . . . ?
C6 P1 C11 N3 57.0(3) . . . . ?
O1 P1 C11 C12 -1.2(3) . . . . ?
C1 P1 C11 C12 120.7(3) . . . . ?
C6 P1 C11 C12 -123.2(3) . . . . ?
N3 C11 C12 C13 0.4(5) . . . . ?
P1 C11 C12 C13 -179.4(3) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C12 C13 C14 C15 1.9(7) . . . . ?
C11 N3 C15 C14 -0.3(7) . . . . ?
Ag1 N3 C15 C14 -179.4(4) . . . . ?
C13 C14 C15 N3 -0.9(7) . . . . ?
N7 Ag3 N7 C35 -63(100) 2_674 . . . ?
N8 Ag3 N7 C35 138.7(4) . . . . ?
N8 Ag3 N7 C35 -41.3(4) 2_674 . . . ?
N7 Ag3 N7 C31 116(100) 2_674 . . . ?
N8 Ag3 N7 C31 -42.5(3) . . . . ?
N8 Ag3 N7 C31 137.5(3) 2_674 . . . ?
N7 Ag3 N8 C40 47.7(4) 2_674 . . . ?
N7 Ag3 N8 C40 -132.3(4) . . . . ?
N8 Ag3 N8 C40 -26(100) 2_674 . . . ?
N7 Ag3 N8 C36 -140.7(3) 2_674 . . . ?
N7 Ag3 N8 C36 39.3(3) . . . . ?
N8 Ag3 N8 C36 146(100) 2_674 . . . ?
C35 N7 C31 C32 1.6(7) . . . . ?
Ag3 N7 C31 C32 -177.2(4) . . . . ?
C35 N7 C31 P3 179.5(4) . . . . ?
Ag3 N7 C31 P3 0.7(5) . . . . ?
O3 P3 C31 N7 -176.2(3) . . . . ?
C36 P3 C31 N7 61.3(4) . . . . ?
C51 P3 C31 N7 -50.5(4) 2_674 . . . ?
O3 P3 C31 C32 1.8(5) . . . . ?
C36 P3 C31 C32 -120.7(4) . . . . ?
C51 P3 C31 C32 127.5(4) 2_674 . . . ?
N7 C31 C32 C33 -2.1(9) . . . . ?
P3 C31 C32 C33 -180.0(6) . . . . ?
C31 C32 C33 C34 1.5(12) . . . . ?
C32 C33 C34 C35 -0.5(12) . . . . ?
C31 N7 C35 C34 -0.6(8) . . . . ?
Ag3 N7 C35 C34 178.2(5) . . . . ?
C33 C34 C35 N7 0.1(11) . . . . ?
C40 N8 C36 C37 -0.6(6) . . . . ?
Ag3 N8 C36 C37 -172.6(3) . . . . ?
C40 N8 C36 P3 178.3(3) . . . . ?
Ag3 N8 C36 P3 6.3(4) . . . . ?
O3 P3 C36 N8 176.3(3) . . . . ?
C51 P3 C36 N8 50.1(4) 2_674 . . . ?
C31 P3 C36 N8 -61.8(3) . . . . ?
O3 P3 C36 C37 -4.8(4) . . . . ?
C51 P3 C36 C37 -130.9(4) 2_674 . . . ?
C31 P3 C36 C37 117.1(3) . . . . ?
N8 C36 C37 C38 -1.1(7) . . . . ?
P3 C36 C37 C38 -179.9(4) . . . . ?
C36 C37 C38 C39 2.1(8) . . . . ?
C37 C38 C39 C40 -1.6(9) . . . . ?
C36 N8 C40 C39 1.2(8) . . . . ?
Ag3 N8 C40 C39 173.0(4) . . . . ?
C38 C39 C40 N8 -0.1(9) . . . . ?
C55 N11 C51 C52 1.2(8) . . . . ?
C55 N11 C51 P3 173.5(5) . . . 2_674 ?
N11 C51 C52 C53 -1.5(8) . . . . ?
P3 C51 C52 C53 -173.2(4) 2_674 . . . ?
C51 C52 C53 C54 -1.4(10) . . . . ?
C52 C53 C54 C55 4.1(13) . . . . ?
C51 N11 C55 C54 1.7(10) . . . . ?
C53 C54 C55 N11 -4.4(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_ag-6
_database_code_depnum_ccdc_archive 'CCDC 1858732'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2018-07-27 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 Ag F3 N6 O5 P2 S'
_chemical_formula_weight         819.43

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'
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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   8.8857(4)
_cell_length_b                   15.5795(6)
_cell_length_c                   12.0439(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.786(5)
_cell_angle_gamma                90
_cell_volume                     1587.60(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4584
_cell_measurement_theta_min      3.6210
_cell_measurement_theta_max      28.8290

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_absorpt_coefficient_mu    0.872
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            7919
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.401
_diffrn_reflns_theta_max         29.123
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3549
_reflns_number_gt                3244
_reflns_threshold_expression     >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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_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)+(0.0161P)²+1.5800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3549
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.5000 0.5000 0.01953(7) Uani 1 2 d S . P . .
P1 P 0.59480(6) 0.69364(3) 0.64178(5) 0.01786(11) Uani 1 1 d . . . . .
O1 O 0.6261(2) 0.77407(9) 0.71003(14) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.69447(19) 0.52758(11) 0.66802(14) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.5741(2) 0.63989(11) 0.42407(15) 0.0239(4) Uani 1 1 d . . . . .
N3 N 0.2952(2) 0.70354(12) 0.51723(16) 0.0271(4) Uani 1 1 d . . . . .
C11 C 0.7224(2) 0.60679(12) 0.71522(16) 0.0167(4) Uani 1 1 d . . . . .
C12 C 0.8482(3) 0.62493(14) 0.81314(18) 0.0244(5) Uani 1 1 d . . . . .
H12 H 0.8630 0.6810 0.8455 0.029 Uiso 1 1 calc R U . . .
C13 C 0.9522(3) 0.55925(15) 0.8628(2) 0.0285(5) Uani 1 1 d . . . . .
H13 H 1.0415 0.5701 0.9286 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9243(2) 0.47793(14) 0.81537(19) 0.0239(5) Uani 1 1 d . . . . .
H14 H 0.9941 0.4320 0.8482 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7938(2) 0.46440(13) 0.71968(18) 0.0189(4) Uani 1 1 d . . . . .
H15 H 0.7733 0.4079 0.6890 0.023 Uiso 1 1 calc R U . . .
C21 C 0.6330(2) 0.70249(13) 0.50224(18) 0.0185(4) Uani 1 1 d . . . . .
C22 C 0.7207(3) 0.77047(14) 0.4817(2) 0.0269(5) Uani 1 1 d . . . . .
H22 H 0.7608 0.8131 0.5395 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7488(3) 0.77503(17) 0.3748(2) 0.0347(6) Uani 1 1 d . . . . .
H23 H 0.8094 0.8207 0.3581 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6873(3) 0.71210(17) 0.2933(2) 0.0355(6) Uani 1 1 d . . . . .
H24 H 0.7035 0.7142 0.2189 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6018(3) 0.64594(16) 0.3209(2) 0.0329(6) Uani 1 1 d . . . . .
H25 H 0.5605 0.6027 0.2642 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3917(2) 0.65632(13) 0.60357(17) 0.0176(4) Uani 1 1 d . . . . .
C32 C 0.3411(2) 0.59147(13) 0.66180(17) 0.0201(4) Uani 1 1 d . . . . .
H32 H 0.4139 0.5601 0.7225 0.024 Uiso 1 1 calc R U . . .
C33 C 0.1807(3) 0.57362(15) 0.62891(19) 0.0268(5) Uani 1 1 d . . . . .
H33 H 0.1409 0.5296 0.6669 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0798(3) 0.62081(16) 0.5401(2) 0.0297(5) Uani 1 1 d . . . . .
H34 H -0.0305 0.6095 0.5155 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1420(3) 0.68508(16) 0.4872(2) 0.0307(5) Uani 1 1 d . . . . .
H35 H 0.0714 0.7175 0.4265 0.037 Uiso 1 1 calc R U . . .
S1 S 0.58789(10) 0.52167(5) 0.99679(7) 0.02110(18) Uani 0.5 1 d . . P . .
C1 C 0.58789(10) 0.52167(5) 0.99679(7) 0.02110(18) Uani 0.5 1 d . . P . .
F1 F 0.6485(2) 0.47164(12) 0.92511(16) 0.0529(5) Uani 0.5 1 d . . P . .
F2 F 0.5672(2) 0.60511(11) 0.95792(17) 0.0538(5) Uani 0.5 1 d . . P . .
F3 F 0.6952(2) 0.52016(13) 1.11135(15) 0.0520(5) Uani 0.5 1 d . . P . .
O11 O 0.6485(2) 0.47164(12) 0.92511(16) 0.0529(5) Uani 0.5 1 d . . P . .
O12 O 0.5672(2) 0.60511(11) 0.95792(17) 0.0538(5) Uani 0.5 1 d . . P . .
O13 O 0.6952(2) 0.52016(13) 1.11135(15) 0.0520(5) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.2648(16) . yes
Ag1 N1 2.2648(16) 3_666 ?
Ag1 N2 2.5273(17) . yes
Ag1 N2 2.5273(17) 3_666 ?
P1 O1 1.4777(15) . ?
P1 C11 1.813(2) . ?
P1 C21 1.818(2) . ?
P1 C31 1.816(2) . ?
N1 C11 1.350(3) . ?
N1 C15 1.341(3) . ?
N2 C21 1.345(3) . ?
N2 C25 1.341(3) . ?
N3 C31 1.347(3) . ?
N3 C35 1.329(3) . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9500 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C31 C32 1.381(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C35 H35 0.9500 . ?
S1 S1 1.7248(17) 3_667 ?
S1 C1 1.7248(17) 3_667 ?
S1 F1 1.3880(18) . ?
S1 F2 1.3749(18) . ?
S1 F3 1.4177(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 180.00(6) 3_666 . yes
N1 Ag1 N2 87.00(6) . . yes
N1 Ag1 N2 87.00(6) 3_666 3_666 ?
N1 Ag1 N2 93.00(6) . 3_666 yes
N1 Ag1 N2 93.00(6) 3_666 . ?
N2 Ag1 N2 180.0 3_666 . yes
O1 P1 C11 112.22(9) . . ?
O1 P1 C21 113.16(10) . . ?
O1 P1 C31 114.58(10) . . ?
C11 P1 C21 104.01(9) . . ?
C11 P1 C31 108.05(9) . . ?
C31 P1 C21 103.97(9) . . ?
C11 N1 Ag1 122.81(13) . . ?
C15 N1 Ag1 119.32(13) . . ?
C15 N1 C11 117.71(17) . . ?
C21 N2 Ag1 117.42(13) . . ?
C25 N2 Ag1 122.51(15) . . ?
C25 N2 C21 117.06(19) . . ?
C35 N3 C31 116.8(2) . . ?
N1 C11 P1 118.01(14) . . ?
N1 C11 C12 122.86(19) . . ?
C12 C11 P1 119.05(15) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.4(2) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 122.8(2) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N2 C21 P1 116.70(15) . . ?
N2 C21 C22 123.4(2) . . ?
C22 C21 P1 119.90(17) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.5(2) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
N2 C25 C24 123.1(2) . . ?
N2 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
N3 C31 P1 111.73(15) . . ?
N3 C31 C32 124.19(19) . . ?
C32 C31 P1 123.92(16) . . ?
C31 C32 H32 121.1 . . ?
C31 C32 C33 117.9(2) . . ?
C33 C32 H32 121.1 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(2) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
N3 C35 C34 123.3(2) . . ?
N3 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
C1 S1 S1 0.0 3_667 3_667 ?
F1 S1 S1 109.67(12) . 3_667 ?
F1 S1 C1 109.67(12) . 3_667 ?
F1 S1 F3 108.82(13) . . ?
F2 S1 S1 110.91(11) . 3_667 ?
F2 S1 C1 110.91(11) . 3_667 ?
F2 S1 F1 110.85(13) . . ?
F2 S1 F3 109.10(14) . . ?
F3 S1 S1 107.40(11) . 3_667 ?
F3 S1 C1 107.40(11) . 3_667 ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.064



_exptl_crystal_preparation       Luminescent
