# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1839965'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-13 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         'C40 H34 Ag2 F6 N4 O4 P2'
_chemical_formula_sum            'C40 H34 Ag2 F6 N4 O4 P2'
_chemical_formula_weight         1026.39

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'
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'

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

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

_cell_length_a                   9.1895(6)
_cell_length_b                   10.5129(6)
_cell_length_c                   11.6426(8)
_cell_angle_alpha                104.520(5)
_cell_angle_beta                 101.610(6)
_cell_angle_gamma                108.748(6)
_cell_volume                     981.14(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3973
_cell_measurement_theta_min      3.6630
_cell_measurement_theta_max      29.7160

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             512.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.156
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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, Atlas, Gemini'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            9170
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.183
_diffrn_reflns_theta_max         30.166
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5801
_reflns_number_gt                3949
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_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)+(0.0519P)²+0.8408P] 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         5029
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.54767(3) 0.22969(3) 0.57805(3) 0.03705(11) Uani 1 1 d . . . . .
P1 P 0.33426(10) 0.30582(9) 0.60349(8) 0.02447(19) Uani 1 1 d . . . . .
N1 N 0.1744(4) 0.0922(3) 0.6864(3) 0.0331(7) Uani 1 1 d . . . . .
H1 H 0.131153 0.110485 0.745219 0.040 Uiso 1 1 calc R U . . .
N2 N 0.3944(4) -0.1311(3) 0.5942(3) 0.0316(7) Uani 1 1 d . . . . .
C1 C 0.1522(4) 0.1533(4) 0.5899(3) 0.0284(7) Uani 1 1 d . . . . .
H1A H 0.063516 0.185496 0.592158 0.034 Uiso 1 1 calc R U . . .
H1B H 0.120223 0.078853 0.508818 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2600(4) 0.0066(3) 0.6915(3) 0.0272(7) Uani 1 1 d . . . . .
C3 C 0.2978(5) -0.0302(4) 0.7976(4) 0.0367(9) Uani 1 1 d . . . . .
H3 H 0.263808 0.001656 0.866262 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3858(6) -0.1139(4) 0.7996(4) 0.0427(10) Uani 1 1 d . . . . .
H4 H 0.413270 -0.139193 0.870460 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4339(5) -0.1608(4) 0.6979(4) 0.0369(9) Uani 1 1 d . . . . .
H5 H 0.496678 -0.215591 0.701785 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3103(4) -0.0484(4) 0.5914(3) 0.0287(7) Uani 1 1 d . . . . .
H6 H 0.283684 -0.026255 0.518684 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2419(4) 0.3576(4) 0.4792(3) 0.0260(7) Uani 1 1 d . . . . .
C8 C 0.1919(5) 0.2616(4) 0.3570(4) 0.0378(9) Uani 1 1 d . . . . .
H8 H 0.212435 0.177920 0.341785 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1123(5) 0.2909(5) 0.2593(4) 0.0447(10) Uani 1 1 d . . . . .
H9 H 0.076477 0.225629 0.177682 0.054 Uiso 1 1 calc R U . . .
C10 C 0.0848(5) 0.4158(5) 0.2807(4) 0.0464(10) Uani 1 1 d . . . . .
H10 H 0.031643 0.435401 0.213570 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1352(5) 0.5111(5) 0.4001(4) 0.0414(10) Uani 1 1 d . . . . .
H11 H 0.117347 0.596030 0.414400 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2128(4) 0.4815(4) 0.4996(4) 0.0329(8) Uani 1 1 d . . . . .
H12 H 0.245551 0.545996 0.581229 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3709(4) 0.4415(4) 0.7496(3) 0.0268(7) Uani 1 1 d . . . . .
C14 C 0.2511(5) 0.4474(4) 0.8047(4) 0.0355(8) Uani 1 1 d . . . . .
H14 H 0.144079 0.381187 0.764016 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2891(6) 0.5508(4) 0.9198(4) 0.0410(9) Uani 1 1 d . . . . .
H15 H 0.207945 0.552797 0.957223 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4451(6) 0.6503(4) 0.9792(4) 0.0440(10) Uani 1 1 d . . . . .
H16 H 0.470256 0.720722 1.056545 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5636(5) 0.6456(4) 0.9243(4) 0.0452(10) Uani 1 1 d . . . . .
H17 H 0.670003 0.713546 0.964042 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5271(5) 0.5412(4) 0.8107(4) 0.0369(9) Uani 1 1 d . . . . .
H18 H 0.609439 0.538152 0.774874 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7982(5) 0.1660(5) 0.7680(4) 0.0398(9) Uani 1 1 d . . . . .
C20 C 0.8691(6) 0.1630(6) 0.8980(4) 0.0490(11) Uani 1 1 d . . . . .
O1 O 0.6966(4) 0.2180(4) 0.7605(3) 0.0578(9) Uani 1 1 d . . . . .
O2 O 0.8550(5) 0.1168(6) 0.6910(3) 0.0937(16) Uani 1 1 d . . . . .
F1 F 0.7755(4) 0.1511(5) 0.9664(3) 0.0880(11) Uani 1 1 d . . . . .
F2 F 0.9864(5) 0.2921(6) 0.9680(4) 0.135(2) Uani 1 1 d . . . . .
F3 F 0.9424(10) 0.0831(8) 0.9009(4) 0.204(4) 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 2.263(3) 2_656 ?
Ag1 O1 2.339(3) . ?
Ag1 P1 2.3871(9) . ?
P1 C13 1.813(4) . ?
P1 C7 1.819(3) . ?
P1 C1 1.854(3) . ?
N1 C2 1.376(5) . ?
N1 C1 1.439(5) . ?
N1 H1 0.8700 . ?
N2 C5 1.331(5) . ?
N2 C6 1.337(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.396(5) . ?
C2 C6 1.399(5) . ?
C3 C4 1.374(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C12 1.385(5) . ?
C7 C8 1.404(5) . ?
C8 C9 1.382(6) . ?
C8 H8 0.9400 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9400 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.392(5) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C18 1.383(5) . ?
C13 C14 1.390(5) . ?
C14 C15 1.391(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.379(6) . ?
C15 H15 0.9400 . ?
C16 C17 1.378(7) . ?
C16 H16 0.9400 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 O2 1.214(5) . ?
C19 O1 1.224(5) . ?
C19 C20 1.535(6) . ?
C20 F3 1.236(6) . ?
C20 F1 1.283(5) . ?
C20 F2 1.349(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
N2 Ag1 O1 113.51(12) 2_656 . ?
N2 Ag1 P1 131.83(8) 2_656 . ?
O1 Ag1 P1 113.68(9) . . ?
C13 P1 C7 107.05(16) . . ?
C13 P1 C1 104.73(17) . . ?
C7 P1 C1 97.54(16) . . ?
C13 P1 Ag1 117.56(12) . . ?
C7 P1 Ag1 116.87(12) . . ?
C1 P1 Ag1 110.63(11) . . ?
C2 N1 C1 124.1(3) . . ?
C2 N1 H1 118.0 . . ?
C1 N1 H1 118.0 . . ?
C5 N2 C6 118.3(3) . . ?
C5 N2 Ag1 121.1(3) . 2_656 ?
C6 N2 Ag1 120.5(2) . 2_656 ?
N1 C1 P1 113.9(3) . . ?
N1 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N1 C2 C3 120.6(3) . . ?
N1 C2 C6 122.0(3) . . ?
C3 C2 C6 117.4(3) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N2 C5 C4 122.2(4) . . ?
N2 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N2 C6 C2 123.2(3) . . ?
N2 C6 H6 118.4 . . ?
C2 C6 H6 118.4 . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 P1 123.7(3) . . ?
C8 C7 P1 116.9(3) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.4(4) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 P1 118.0(3) . . ?
C14 C13 P1 123.3(3) . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.7(4) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
O2 C19 O1 131.6(4) . . ?
O2 C19 C20 113.4(4) . . ?
O1 C19 C20 115.0(4) . . ?
F3 C20 F1 111.7(5) . . ?
F3 C20 F2 102.0(6) . . ?
F1 C20 F2 100.2(4) . . ?
F3 C20 C19 115.2(4) . . ?
F1 C20 C19 116.5(4) . . ?
F2 C20 C19 109.0(4) . . ?
C19 O1 Ag1 125.9(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.87 2.52 3.038(5) 119.4 1_455

_refine_diff_density_max         1.362
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1839968'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-13 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         'C36 H34 Ag2 N4 O4 P2 S,2(C0.50 H0.50 Cl1.50)'
_chemical_formula_sum            'C37 H35 Ag2 Cl3 N4 O4 P2 S'
_chemical_formula_weight         1015.78

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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   15.6022(6)
_cell_length_b                   16.5942(6)
_cell_length_c                   16.3829(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4241.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    283(2)
_cell_measurement_reflns_used    4583
_cell_measurement_theta_min      3.4880
_cell_measurement_theta_max      27.2430

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.279
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      283(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, Atlas, Gemini'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            21756
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         30.381
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6412
_reflns_number_gt                3011
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_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)+(0.1226P)²+9.4071P] 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         5789
_refine_ls_number_parameters     245
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.2548
_refine_ls_wR_factor_gt          0.2027
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.039
_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 0.41096(4) 0.49920(3) 0.09935(3) 0.0517(2) Uani 1 1 d . . . . .
P1 P 0.34402(11) 0.62380(10) 0.12782(9) 0.0447(4) Uani 1 1 d . . . . .
S1 S 0.500000 0.40595(13) 0.250000 0.0540(7) Uani 1 2 d DS T P . .
O1 O 0.5270(4) 0.4544(4) 0.1820(4) 0.0902(19) Uani 1 1 d D . . . .
O2 O 0.5450(8) 0.3366(7) 0.2682(7) 0.077(3) Uiso 0.5 1 d D . P A 1
O2A O 0.4113(7) 0.3725(8) 0.2200(8) 0.079(3) Uiso 0.5 1 d D . P A 2
N1 N 0.3799(4) 0.6176(3) 0.2877(3) 0.0590(16) Uani 1 1 d . . . . .
H1 H 0.375130 0.567057 0.276921 0.071 Uiso 1 1 calc R U . . .
N2 N 0.4048(3) 0.6000(3) 0.5073(3) 0.0490(13) Uani 1 1 d . . . . .
C1 C 0.3783(5) 0.6744(4) 0.2217(4) 0.0525(16) Uani 1 1 d . . . . .
H1A H 0.434899 0.697329 0.214091 0.063 Uiso 1 1 calc R U . . .
H1B H 0.338930 0.717895 0.234466 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3890(4) 0.6415(4) 0.3681(4) 0.0447(14) Uani 1 1 d . . . . .
C3 C 0.3885(6) 0.7214(4) 0.3932(4) 0.0561(18) Uani 1 1 d . . . . .
H3 H 0.382527 0.762648 0.355123 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3971(6) 0.7393(4) 0.4761(4) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.396965 0.792496 0.494020 0.084 Uiso 1 1 calc R U . . .
C5 C 0.4058(5) 0.6772(4) 0.5306(4) 0.0569(18) Uani 1 1 d . . . . .
H5 H 0.412632 0.689187 0.585673 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3967(4) 0.5837(4) 0.4284(4) 0.0460(14) Uani 1 1 d . . . . .
H6 H 0.396115 0.529913 0.412641 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2299(4) 0.6117(4) 0.1389(3) 0.0449(14) Uani 1 1 d . . . . .
C8 C 0.1908(6) 0.5471(6) 0.1032(7) 0.091(3) Uani 1 1 d . . . . .
H8 H 0.224319 0.507657 0.078606 0.110 Uiso 1 1 calc R U . . .
C9 C 0.1025(7) 0.5389(9) 0.1026(8) 0.118(5) Uani 1 1 d . . . . .
H9 H 0.077993 0.495729 0.074900 0.141 Uiso 1 1 calc R U . . .
C10 C 0.0514(7) 0.5921(7) 0.1412(7) 0.101(3) Uani 1 1 d . . . . .
H10 H -0.007817 0.585652 0.141909 0.122 Uiso 1 1 calc R U . . .
C11 C 0.0898(6) 0.6563(6) 0.1796(6) 0.083(3) Uani 1 1 d . . . . .
H11 H 0.055853 0.693287 0.207498 0.099 Uiso 1 1 calc R U . . .
C12 C 0.1772(5) 0.6672(5) 0.1778(4) 0.0627(19) Uani 1 1 d . . . . .
H12 H 0.201297 0.712190 0.202852 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3519(4) 0.7013(4) 0.0499(3) 0.0431(13) Uani 1 1 d . . . . .
C14 C 0.3259(5) 0.7810(4) 0.0633(4) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.309341 0.797368 0.115248 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3249(5) 0.8351(5) -0.0001(5) 0.071(2) Uani 1 1 d . . . . .
H15 H 0.307097 0.887794 0.009032 0.085 Uiso 1 1 calc R U . . .
C16 C 0.3501(5) 0.8116(5) -0.0778(5) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.349196 0.848723 -0.120389 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3760(6) 0.7351(5) -0.0920(4) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.391919 0.719441 -0.144387 0.081 Uiso 1 1 calc R U . . .
C18 C 0.3789(5) 0.6796(4) -0.0282(4) 0.0557(17) Uani 1 1 d . . . . .
H18 H 0.399035 0.627710 -0.037824 0.067 Uiso 1 1 calc R U . . .
C19 C 0.1824(14) 0.4394(14) 0.2799(12) 0.35(5) Uani 0.5 1 d D . P . .
H19 H 0.192314 0.491621 0.253562 0.418 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.1742(11) 0.4510(10) 0.3741(10) 0.286(5) Uani 0.5 1 d D . P . .
Cl2 Cl 0.0894(10) 0.3994(10) 0.2461(11) 0.286(5) Uani 0.5 1 d D . P . .
Cl3 Cl 0.2560(11) 0.3793(9) 0.2564(11) 0.286(5) Uani 0.5 1 d 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 N2 2.234(5) 7_565 ?
Ag1 P1 2.3630(17) . ?
Ag1 O1 2.380(6) . ?
P1 C7 1.802(7) . ?
P1 C13 1.816(6) . ?
P1 C1 1.832(7) . ?
S1 O2 1.380(10) . ?
S1 O2 1.380(10) 3_655 ?
S1 O1 1.438(5) 3_655 ?
S1 O1 1.438(5) . ?
S1 O2A 1.571(11) . ?
S1 O2A 1.571(11) 3_655 ?
O2 O2 1.53(2) 3_655 ?
N1 C2 1.384(8) . ?
N1 C1 1.435(8) . ?
N2 C6 1.326(8) . ?
N2 C5 1.337(8) . ?
C2 C6 1.381(8) . ?
C2 C3 1.389(9) . ?
C3 C4 1.397(9) . ?
C4 C5 1.370(9) . ?
C7 C8 1.365(10) . ?
C7 C12 1.390(9) . ?
C8 C9 1.383(13) . ?
C9 C10 1.349(15) . ?
C10 C11 1.374(15) . ?
C11 C12 1.377(11) . ?
C13 C18 1.395(8) . ?
C13 C14 1.401(9) . ?
C14 C15 1.373(10) . ?
C15 C16 1.388(10) . ?
C16 C17 1.353(11) . ?
C17 C18 1.393(10) . ?
C19 Cl1 1.561(17) . ?
C19 Cl3 1.569(18) . ?
C19 Cl2 1.689(17) . ?

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 P1 139.37(14) 7_565 . ?
N2 Ag1 O1 100.7(2) 7_565 . ?
P1 Ag1 O1 119.82(18) . . ?
C7 P1 C13 102.6(3) . . ?
C7 P1 C1 104.8(3) . . ?
C13 P1 C1 104.2(3) . . ?
C7 P1 Ag1 111.0(2) . . ?
C13 P1 Ag1 116.8(2) . . ?
C1 P1 Ag1 116.0(2) . . ?
O2 S1 O2 67.1(11) . 3_655 ?
O2 S1 O1 116.6(6) . 3_655 ?
O2 S1 O1 118.9(6) 3_655 3_655 ?
O2 S1 O1 118.9(6) . . ?
O2 S1 O1 116.6(6) 3_655 . ?
O1 S1 O1 112.0(6) 3_655 . ?
O1 S1 O2A 100.5(5) 3_655 . ?
O1 S1 O2A 102.4(5) . . ?
O2 S1 O2A 35.8(6) . 3_655 ?
O2 S1 O2A 102.8(9) 3_655 3_655 ?
O1 S1 O2A 102.4(5) 3_655 3_655 ?
O1 S1 O2A 100.5(5) . 3_655 ?
S1 O1 Ag1 113.1(3) . . ?
S1 O2 O2 56.4(5) . 3_655 ?
C2 N1 C1 122.1(5) . . ?
C6 N2 C5 118.3(6) . . ?
C6 N2 Ag1 120.8(4) . 7_566 ?
C5 N2 Ag1 120.9(4) . 7_566 ?
N1 C1 P1 109.7(5) . . ?
C6 C2 N1 119.4(6) . . ?
C6 C2 C3 116.9(6) . . ?
N1 C2 C3 123.7(6) . . ?
C2 C3 C4 119.3(6) . . ?
C5 C4 C3 118.9(6) . . ?
N2 C5 C4 122.3(6) . . ?
N2 C6 C2 124.3(6) . . ?
C8 C7 C12 117.0(7) . . ?
C8 C7 P1 119.1(6) . . ?
C12 C7 P1 123.8(5) . . ?
C7 C8 C9 121.7(9) . . ?
C10 C9 C8 121.4(11) . . ?
C9 C10 C11 117.7(10) . . ?
C10 C11 C12 121.6(9) . . ?
C11 C12 C7 120.5(8) . . ?
C18 C13 C14 118.3(6) . . ?
C18 C13 P1 118.8(5) . . ?
C14 C13 P1 122.6(5) . . ?
C15 C14 C13 120.1(6) . . ?
C14 C15 C16 120.5(7) . . ?
C17 C16 C15 120.3(7) . . ?
C16 C17 C18 120.1(7) . . ?
C17 C18 C13 120.5(7) . . ?
Cl1 C19 Cl3 112.4(15) . . ?
Cl1 C19 Cl2 107.6(15) . . ?
Cl3 C19 Cl2 107.3(14) . . ?

_refine_diff_density_max         1.901
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1839966'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-13 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         'C38 H34 Ag2 F6 N4 O6 P2 S2'
_chemical_formula_sum            'C38 H34 Ag2 F6 N4 O6 P2 S2'
_chemical_formula_weight         1098.49

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.3658(19)
_cell_length_b                   10.897(2)
_cell_length_c                   12.166(2)
_cell_angle_alpha                104.48(3)
_cell_angle_beta                 106.68(3)
_cell_angle_gamma                105.64(3)
_cell_volume                     1070.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    229
_cell_measurement_theta_min      2.4422
_cell_measurement_theta_max      34.9725

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.162
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8499
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.442
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3773
_reflns_number_gt                3478
_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       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_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)+(0.2530P)²+5.2000P] 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         3738
_refine_ls_number_parameters     272
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.1132
_refine_ls_wR_factor_ref         0.3401
_refine_ls_wR_factor_gt          0.3334
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.042
_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 0.46997(10) 0.27972(8) 0.47890(9) 0.0673(5) Uani 1 1 d . . . . .
P1 P 0.6605(3) 0.2054(2) 0.4202(2) 0.0449(6) Uani 1 1 d . . . . .
N1 N 0.8061(11) 0.3857(8) 0.3216(8) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.829666 0.348770 0.261391 0.069 Uiso 1 1 calc R U . . .
N2 N 0.6271(10) 0.6390(8) 0.3876(7) 0.0504(17) Uani 1 1 d . . . . .
C1 C 0.8375(11) 0.3400(9) 0.4238(10) 0.051(2) Uani 1 1 d . . . . .
H1A H 0.876209 0.417818 0.498761 0.061 Uiso 1 1 calc R U . . .
H1B H 0.922559 0.304563 0.426535 0.061 Uiso 1 1 calc R U . . .
C2 C 0.7417(10) 0.4835(9) 0.3119(8) 0.0464(19) Uani 1 1 d . . . . .
C3 C 0.7227(15) 0.5232(11) 0.2086(10) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.754465 0.483905 0.147260 0.076 Uiso 1 1 calc R U . . .
C4 C 0.6587(16) 0.6178(12) 0.1992(10) 0.066(3) Uani 1 1 d . . . . .
H4 H 0.650127 0.646048 0.132343 0.079 Uiso 1 1 calc R U . . .
C5 C 0.6054(15) 0.6741(12) 0.2858(11) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.554981 0.735487 0.275180 0.080 Uiso 1 1 calc R U . . .
C6 C 0.6924(10) 0.5472(9) 0.3990(8) 0.0465(19) Uani 1 1 d . . . . .
H6 H 0.705661 0.524321 0.469017 0.056 Uiso 1 1 calc R U . . .
C7 C 0.7652(11) 0.1484(9) 0.5372(8) 0.0477(19) Uani 1 1 d . . . . .
C8 C 0.8261(16) 0.2324(12) 0.6612(12) 0.074(3) Uani 1 1 d . . . . .
H8 H 0.806375 0.312723 0.680554 0.089 Uiso 1 1 calc R U . . .
C9 C 0.9094(15) 0.2034(14) 0.7513(10) 0.069(3) Uani 1 1 d . . . . .
H9 H 0.948069 0.261387 0.832473 0.083 Uiso 1 1 calc R U . . .
C10 C 0.9383(16) 0.0796(15) 0.7201(13) 0.078(3) Uani 1 1 d . . . . .
H10 H 0.997917 0.056495 0.781635 0.093 Uiso 1 1 calc R U . . .
C11 C 0.8787(15) -0.0057(13) 0.5997(12) 0.069(3) Uani 1 1 d . . . . .
H11 H 0.898883 -0.085774 0.580269 0.082 Uiso 1 1 calc R U . . .
C12 C 0.7904(13) 0.0262(10) 0.5090(10) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.746971 -0.033624 0.428077 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5943(12) 0.0692(9) 0.2731(8) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.4342(14) -0.0082(12) 0.2172(12) 0.072(3) Uani 1 1 d . . . . .
H14 H 0.362649 0.009236 0.252646 0.086 Uiso 1 1 calc R U . . .
C15 C 0.380(2) -0.1166(15) 0.1028(14) 0.095(5) Uani 1 1 d . . . . .
H15 H 0.271134 -0.169296 0.062189 0.114 Uiso 1 1 calc R U . . .
C16 C 0.4832(19) -0.1434(13) 0.0532(11) 0.080(4) Uani 1 1 d . . . . .
H16 H 0.446984 -0.216228 -0.019867 0.096 Uiso 1 1 calc R U . . .
C17 C 0.6400(18) -0.0645(13) 0.1095(11) 0.074(3) Uani 1 1 d . . . . .
H17 H 0.710506 -0.082200 0.072929 0.089 Uiso 1 1 calc R U . . .
C18 C 0.6993(14) 0.0422(11) 0.2204(9) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.808272 0.094673 0.258511 0.069 Uiso 1 1 calc R U . . .
S1 S 0.1549(4) 0.3352(3) 0.2445(3) 0.0725(8) Uani 1 1 d . U . . .
O1 O 0.1796(12) 0.2443(9) 0.3026(8) 0.0777(10) Uani 1 1 d . U . . .
O2 O -0.0197(12) 0.3070(9) 0.1732(8) 0.0771(10) Uani 1 1 d . U . . .
O3 O 0.2367(12) 0.4735(9) 0.3151(8) 0.0762(10) Uani 1 1 d . U . . .
C19 C 0.203(2) 0.290(3) 0.1148(16) 0.128(5) Uani 1 1 d . U . . .
F1 F 0.233(3) 0.374(3) 0.0654(17) 0.244(7) Uani 1 1 d . U . . .
F2 F 0.1138(19) 0.180(2) 0.0336(13) 0.213(7) Uani 1 1 d . U . . .
F3 F 0.359(2) 0.289(3) 0.1587(18) 0.278(11) Uani 1 1 d . 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 N2 2.194(8) 2_666 ?
Ag1 P1 2.360(2) . ?
P1 C13 1.824(9) . ?
P1 C7 1.828(9) . ?
P1 C1 1.876(9) . ?
N1 C2 1.371(13) . ?
N1 C1 1.435(13) . ?
N1 H1 0.8600 . ?
N2 C6 1.321(12) . ?
N2 C5 1.362(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C6 1.380(13) . ?
C2 C3 1.408(14) . ?
C3 C4 1.337(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(18) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.392(14) . ?
C7 C8 1.405(15) . ?
C8 C9 1.313(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.43(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(16) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.367(15) . ?
C13 C18 1.375(15) . ?
C14 C15 1.428(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.34(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.35(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(15) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
S1 O1 1.385(10) . ?
S1 O3 1.395(9) . ?
S1 O2 1.517(11) . ?
S1 C19 1.752(18) . ?
C19 F1 1.23(3) . ?
C19 F2 1.23(2) . ?
C19 F3 1.41(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 P1 154.0(2) 2_666 . ?
C13 P1 C7 106.3(4) . . ?
C13 P1 C1 104.3(5) . . ?
C7 P1 C1 99.0(4) . . ?
C13 P1 Ag1 119.4(3) . . ?
C7 P1 Ag1 108.9(3) . . ?
C1 P1 Ag1 116.6(3) . . ?
C2 N1 C1 125.4(8) . . ?
C2 N1 H1 117.3 . . ?
C1 N1 H1 117.3 . . ?
C6 N2 C5 119.9(9) . . ?
C6 N2 Ag1 120.7(6) . 2_666 ?
C5 N2 Ag1 119.1(7) . 2_666 ?
N1 C1 P1 114.8(7) . . ?
N1 C1 H1A 108.6 . . ?
P1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C6 123.5(9) . . ?
N1 C2 C3 119.9(9) . . ?
C6 C2 C3 116.6(9) . . ?
C4 C3 C2 119.6(10) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.6(10) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
N2 C5 C4 119.1(10) . . ?
N2 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N2 C6 C2 123.1(9) . . ?
N2 C6 H6 118.5 . . ?
C2 C6 H6 118.5 . . ?
C12 C7 C8 118.1(10) . . ?
C12 C7 P1 122.9(7) . . ?
C8 C7 P1 119.0(8) . . ?
C9 C8 C7 123.5(12) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C8 C9 C10 117.6(11) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C11 C10 C9 120.4(11) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.5(11) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 119.9(10) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 120.5(10) . . ?
C14 C13 P1 117.1(9) . . ?
C18 C13 P1 122.3(8) . . ?
C13 C14 C15 118.1(13) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C16 C15 C14 120.9(13) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.8(12) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.8(13) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 118.9(11) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
O1 S1 O3 116.6(6) . . ?
O1 S1 O2 114.7(6) . . ?
O3 S1 O2 110.6(6) . . ?
O1 S1 C19 106.0(10) . . ?
O3 S1 C19 111.4(9) . . ?
O2 S1 C19 95.4(7) . . ?
F1 C19 F2 108(2) . . ?
F1 C19 F3 97(2) . . ?
F2 C19 F3 109(2) . . ?
F1 C19 S1 119(2) . . ?
F2 C19 S1 116.5(17) . . ?
F3 C19 S1 105.6(15) . . ?

_refine_diff_density_max         2.157
_refine_diff_density_min         -3.852
_refine_diff_density_rms         0.202

####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1839970'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-13 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         'C25 H22 Ag N2 O3 P'
_chemical_formula_sum            'C25 H22 Ag N2 O3 P'
_chemical_formula_weight         537.29

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/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                   9.2258(9)
_cell_length_b                   16.0663(16)
_cell_length_c                   15.1632(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.09
_cell_angle_gamma                90
_cell_volume                     2247.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7868
_cell_measurement_theta_min      2.5458
_cell_measurement_theta_max      28.7389

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.998
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5824
_exptl_absorpt_correction_T_max  0.7099
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36634
_diffrn_reflns_av_unetI/netI     0.1352
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6894
_reflns_number_gt                4248
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0947P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6820
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2095
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.54682(6) 0.41328(3) 0.59074(4) 0.03279(16) Uani 1 1 d . . . . .
P1 P 0.34952(19) 0.35204(11) 0.66729(11) 0.0274(4) Uani 1 1 d . . . . .
N1 N 0.1507(7) 0.3945(5) 0.5455(5) 0.0411(16) Uani 1 1 d . . . . .
H1 H 0.227072 0.393544 0.511842 0.049 Uiso 1 1 calc R U . . .
N2 N -0.2427(7) 0.3960(4) 0.5148(4) 0.0320(13) Uani 1 1 d . . . . .
O1 O 0.5894(6) 0.5613(3) 0.5688(3) 0.0404(13) Uani 1 1 d . . . . .
O2 O 0.6561(8) 0.5326(4) 0.7051(4) 0.0588(17) Uani 1 1 d . . . . .
O3 O 0.7023(8) 0.6456(5) 0.8138(4) 0.068(2) Uani 1 1 d . . . . .
H3A H 0.690387 0.597609 0.794836 0.102 Uiso 1 1 calc R U . . .
C1 C 0.1708(8) 0.3978(5) 0.6397(5) 0.0355(16) Uani 1 1 d . . . . .
H1A H 0.093647 0.366537 0.669232 0.043 Uiso 1 1 calc R U . . .
H1B H 0.166718 0.455663 0.659993 0.043 Uiso 1 1 calc R U . . .
C2 C 0.0166(7) 0.3927(4) 0.5065(5) 0.0307(15) Uani 1 1 d . . . . .
C3 C 0.0060(8) 0.3789(5) 0.4153(5) 0.0378(16) Uani 1 1 d . . . . .
H3 H 0.090405 0.372574 0.381356 0.045 Uiso 1 1 calc R U . . .
C4 C -0.1261(9) 0.3747(6) 0.3763(6) 0.047(2) Uani 1 1 d . . . . .
H4 H -0.133688 0.367614 0.314969 0.056 Uiso 1 1 calc R U . . .
C5 C -0.2509(8) 0.3811(5) 0.4279(6) 0.0415(18) Uani 1 1 d . . . . .
H5 H -0.342245 0.374754 0.401259 0.050 Uiso 1 1 calc R U . . .
C6 C -0.1138(8) 0.4027(4) 0.5526(5) 0.0334(16) Uani 1 1 d . . . . .
H6 H -0.109549 0.414811 0.613231 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3281(8) 0.2400(4) 0.6489(4) 0.0311(14) Uani 1 1 d . . . . .
C8 C 0.4521(9) 0.1939(4) 0.6370(5) 0.0403(16) Uani 1 1 d . . . . .
H8 H 0.542745 0.220550 0.635273 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4440(12) 0.1069(5) 0.6274(7) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.528816 0.075415 0.619498 0.064 Uiso 1 1 calc R U . . .
C10 C 0.3117(13) 0.0686(6) 0.6296(7) 0.060(3) Uani 1 1 d . . . . .
H10 H 0.305917 0.010347 0.624355 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1857(12) 0.1151(6) 0.6394(7) 0.059(3) Uani 1 1 d . . . . .
H11 H 0.095067 0.088285 0.639202 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1928(9) 0.1997(5) 0.6495(6) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.107379 0.230747 0.656877 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3528(8) 0.3597(4) 0.7867(4) 0.0323(15) Uani 1 1 d . . . . .
C14 C 0.4696(9) 0.3988(5) 0.8264(5) 0.0386(17) Uani 1 1 d . . . . .
H14 H 0.542639 0.423062 0.791766 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4784(11) 0.4019(6) 0.9190(6) 0.055(2) Uani 1 1 d . . . . .
H15 H 0.559624 0.426374 0.946101 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3705(11) 0.3700(6) 0.9698(6) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.376897 0.372655 1.031568 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2524(11) 0.3340(5) 0.9305(5) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.177505 0.312509 0.965779 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2417(9) 0.3286(5) 0.8385(5) 0.0382(17) Uani 1 1 d . . . . .
H18 H 0.159791 0.304126 0.812223 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6260(8) 0.5830(5) 0.6431(5) 0.0364(17) Uani 1 1 d . . . . .
C20 C 0.6404(8) 0.6737(5) 0.6641(5) 0.0373(16) Uani 1 1 d . . . . .
C21 C 0.6787(9) 0.7001(6) 0.7488(6) 0.049(2) Uani 1 1 d . . . . .
C22 C 0.6932(10) 0.7855(7) 0.7665(7) 0.062(3) Uani 1 1 d . . . . .
H22 H 0.718369 0.803763 0.823376 0.074 Uiso 1 1 calc R U . . .
C23 C 0.6700(10) 0.8428(6) 0.6989(8) 0.063(3) Uani 1 1 d . . . . .
H23 H 0.678270 0.899966 0.711363 0.076 Uiso 1 1 calc R U . . .
C24 C 0.6352(10) 0.8182(5) 0.6144(7) 0.054(2) Uani 1 1 d . . . . .
H24 H 0.623070 0.857552 0.569102 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6184(8) 0.7335(5) 0.5979(6) 0.0443(18) Uani 1 1 d . . . . .
H25 H 0.591655 0.715898 0.540994 0.053 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 N2 2.276(6) 1_655 ?
Ag1 P1 2.3738(18) . ?
Ag1 O1 2.434(5) . ?
P1 C13 1.815(7) . ?
P1 C7 1.832(7) . ?
P1 C1 1.852(8) . ?
N1 C2 1.371(10) . ?
N1 C1 1.442(9) . ?
N1 H1 0.8700 . ?
N2 C6 1.324(10) . ?
N2 C5 1.341(10) . ?
O1 C19 1.225(10) . ?
O2 C19 1.270(10) . ?
O3 C21 1.336(11) . ?
O3 H3A 0.8300 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C6 1.402(10) . ?
C2 C3 1.404(11) . ?
C3 C4 1.356(11) . ?
C3 H3 0.9400 . ?
C4 C5 1.396(11) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.376(11) . ?
C7 C12 1.406(10) . ?
C8 C9 1.406(11) . ?
C8 H8 0.9400 . ?
C9 C10 1.368(14) . ?
C9 H9 0.9400 . ?
C10 C11 1.390(15) . ?
C10 H10 0.9400 . ?
C11 C12 1.369(12) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.385(11) . ?
C13 C18 1.386(9) . ?
C14 C15 1.407(11) . ?
C14 H14 0.9400 . ?
C15 C16 1.359(13) . ?
C15 H15 0.9400 . ?
C16 C17 1.369(13) . ?
C16 H16 0.9400 . ?
C17 C18 1.400(11) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.498(10) . ?
C20 C21 1.398(11) . ?
C20 C25 1.404(11) . ?
C21 C22 1.403(13) . ?
C22 C23 1.395(16) . ?
C22 H22 0.9400 . ?
C23 C24 1.379(14) . ?
C23 H23 0.9400 . ?
C24 C25 1.393(11) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?

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 P1 148.46(16) 1_655 . ?
N2 Ag1 O1 85.0(2) 1_655 . ?
P1 Ag1 O1 126.58(14) . . ?
C13 P1 C7 102.7(3) . . ?
C13 P1 C1 102.2(3) . . ?
C7 P1 C1 105.1(4) . . ?
C13 P1 Ag1 116.6(3) . . ?
C7 P1 Ag1 114.6(2) . . ?
C1 P1 Ag1 114.1(2) . . ?
C2 N1 C1 122.8(7) . . ?
C2 N1 H1 118.6 . . ?
C1 N1 H1 118.6 . . ?
C6 N2 C5 119.3(7) . . ?
C6 N2 Ag1 122.5(5) . 1_455 ?
C5 N2 Ag1 118.2(5) . 1_455 ?
C19 O1 Ag1 101.3(5) . . ?
C21 O3 H3A 109.5 . . ?
N1 C1 P1 108.8(6) . . ?
N1 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C6 123.9(7) . . ?
N1 C2 C3 119.3(7) . . ?
C6 C2 C3 116.8(6) . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N2 C5 C4 121.2(7) . . ?
N2 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
N2 C6 C2 123.1(7) . . ?
N2 C6 H6 118.5 . . ?
C2 C6 H6 118.5 . . ?
C8 C7 C12 119.4(6) . . ?
C8 C7 P1 117.4(5) . . ?
C12 C7 P1 123.2(6) . . ?
C7 C8 C9 120.3(8) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.5(9) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.4(8) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.3(9) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.0(8) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 119.5(7) . . ?
C14 C13 P1 118.4(6) . . ?
C18 C13 P1 122.0(6) . . ?
C13 C14 C15 119.6(8) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.7(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.8(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.9(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.4(8) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
O1 C19 O2 124.0(7) . . ?
O1 C19 C20 119.7(7) . . ?
O2 C19 C20 116.3(7) . . ?
C21 C20 C25 119.0(8) . . ?
C21 C20 C19 120.9(8) . . ?
C25 C20 C19 120.1(7) . . ?
O3 C21 C20 121.2(8) . . ?
O3 C21 C22 119.0(9) . . ?
C20 C21 C22 119.8(9) . . ?
C23 C22 C21 119.4(9) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 121.9(8) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.3(9) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C24 C25 C20 121.6(9) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O2 0.83 1.74 2.488(10) 148.2 .

_refine_diff_density_max         1.088
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.192

####################################################################### 
# 
# 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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1839967'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-13 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         'C18 H17 Ag N3 O3 P, 1.5(CO0.50)'
_chemical_formula_sum            'C20 H17 Ag N3 O4 P'
_chemical_formula_weight         502.21

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   15.3788(5)
_cell_length_b                   17.2961(6)
_cell_length_c                   16.4091(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4364.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5980
_cell_measurement_theta_min      3.6150
_cell_measurement_theta_max      27.2990

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             2016.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.026
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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, Atlas, Gemini'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            21230
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.814
_diffrn_reflns_theta_max         30.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6588
_reflns_number_gt                4003
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_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)+(0.1080P)²+10.5206P] 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         5968
_refine_ls_number_parameters     271
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2228
_refine_ls_wR_factor_gt          0.1961
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.045
_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 0.61007(3) 0.52236(3) 0.58318(3) 0.05562(19) Uani 1 1 d . . . . .
P1 P 0.66814(8) 0.64096(7) 0.53666(7) 0.0425(3) Uani 1 1 d . . . . .
N3 N 0.3992(5) 0.5850(4) 0.5842(3) 0.0784(19) Uani 1 1 d D . . . .
O1 O 0.4459(4) 0.5410(4) 0.5493(4) 0.074(2) Uani 0.802(11) 1 d D . P A 1
O2 O 0.4097(9) 0.6061(7) 0.6525(5) 0.182(6) Uani 0.802(11) 1 d D . P A 1
O3 O 0.3296(6) 0.6031(7) 0.5474(6) 0.142(5) Uani 0.802(11) 1 d D . P A 1
O1A O 0.4465(19) 0.5431(13) 0.627(2) 0.109(9) Uani 0.198(11) 1 d D . P A 2
O2A O 0.427(2) 0.6491(11) 0.5695(19) 0.109(9) Uani 0.198(11) 1 d D . P A 2
O3A O 0.3354(18) 0.5576(16) 0.554(2) 0.109(9) Uani 0.198(11) 1 d D . P A 2
N1 N 0.6239(3) 0.6175(3) 0.3805(3) 0.0554(12) Uani 1 1 d . . . . .
H1 H 0.630206 0.569767 0.396145 0.066 Uiso 1 1 calc R U . . .
N2 N 0.6059(3) 0.5794(3) 0.1634(3) 0.0459(9) Uani 1 1 d . . . . .
C1 C 0.6212(4) 0.6774(3) 0.4415(3) 0.0506(12) Uani 1 1 d . . . . .
H1A H 0.560899 0.693485 0.450798 0.061 Uiso 1 1 calc R U . . .
H1B H 0.654177 0.722513 0.422736 0.061 Uiso 1 1 calc R U . . .
C2 C 0.6168(3) 0.6328(3) 0.2983(3) 0.0422(10) Uani 1 1 d . . . . .
C3 C 0.6176(4) 0.7068(3) 0.2653(3) 0.0504(12) Uani 1 1 d . . . . .
H3 H 0.621695 0.750298 0.299378 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6123(4) 0.7155(3) 0.1820(4) 0.0558(14) Uani 1 1 d . . . . .
H4 H 0.612620 0.765228 0.158904 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6065(3) 0.6513(4) 0.1327(3) 0.0542(13) Uani 1 1 d . . . . .
H5 H 0.602893 0.658077 0.075992 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6095(3) 0.5714(3) 0.2437(3) 0.0452(11) Uani 1 1 d . . . . .
H6 H 0.606869 0.521031 0.265151 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7842(5) 0.6362(5) 0.5160(6) 0.0838(10) Uani 1 1 d . U . . .
C8 C 0.8317(5) 0.6893(5) 0.4757(6) 0.0842(10) Uani 1 1 d . U . . .
H8 H 0.803319 0.732703 0.453917 0.101 Uiso 1 1 calc R U . . .
C9 C 0.9202(5) 0.6825(5) 0.4652(6) 0.0856(10) Uani 1 1 d . U . . .
H9 H 0.950067 0.717454 0.431453 0.103 Uiso 1 1 calc R U . . .
C10 C 0.9629(5) 0.6265(5) 0.5030(6) 0.0877(10) Uani 1 1 d . U . . .
H10 H 1.023133 0.621492 0.494610 0.105 Uiso 1 1 calc R U . . .
C11 C 0.9202(5) 0.5745(5) 0.5553(6) 0.0880(10) Uani 1 1 d . U . . .
H11 H 0.951200 0.538203 0.586538 0.106 Uiso 1 1 calc R U . . .
C12 C 0.8311(5) 0.5791(5) 0.5584(6) 0.0864(10) Uani 1 1 d . U . . .
H12 H 0.800392 0.542955 0.590055 0.104 Uiso 1 1 calc R U . . .
C13 C 0.6545(4) 0.7207(3) 0.6075(3) 0.0522(12) Uani 1 1 d . . . . .
C14 C 0.6732(5) 0.7966(4) 0.5874(4) 0.0665(16) Uani 1 1 d . . . . .
H14 H 0.692229 0.808876 0.534493 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6640(5) 0.8545(4) 0.6450(5) 0.082(2) Uani 1 1 d . . . . .
H15 H 0.675818 0.906047 0.630854 0.098 Uiso 1 1 calc R U . . .
C16 C 0.6381(8) 0.8373(6) 0.7212(6) 0.116(3) Uani 1 1 d . . . . .
H16 H 0.634474 0.876685 0.760526 0.139 Uiso 1 1 calc R U . . .
C17 C 0.6169(9) 0.7626(7) 0.7421(6) 0.147(6) Uani 1 1 d . . . . .
H17 H 0.596540 0.750964 0.794719 0.177 Uiso 1 1 calc R U . . .
C18 C 0.6260(7) 0.7044(5) 0.6841(5) 0.099(3) Uani 1 1 d . . . . .
H18 H 0.612307 0.653166 0.698055 0.118 Uiso 1 1 calc R U . . .
O4 O 0.685(3) 0.988(3) 0.347(3) 0.36(2) Uiso 0.5 1 d D . P B 1
C19 C 0.6848(10) 0.8613(9) 0.3711(11) 0.069(4) Uiso 0.5 1 d D . P B 1
C20 C 0.639(2) 0.9245(18) 0.3303(19) 0.283(13) Uiso 0.5 1 d D . P B 1
O4A O 0.683(2) 0.9204(19) 0.264(2) 0.261(14) Uiso 0.5 1 d D . P C 2
C19A C 0.6657(13) 0.8763(12) 0.3941(13) 0.088(6) Uiso 0.5 1 d D . P C 2
C20A C 0.639(2) 0.9245(18) 0.3303(19) 0.283(13) Uiso 0.5 1 d D . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.198(4) 7_566 ?
Ag1 P1 2.3640(14) . ?
Ag1 O1 2.581(6) 5_666 ?
P1 C13 1.816(6) . ?
P1 C7 1.819(7) . ?
P1 C1 1.832(5) . ?
N3 O2 1.189(9) . ?
N3 O1 1.194(7) . ?
N3 O3A 1.194(12) . ?
N3 O2A 1.216(12) . ?
N3 O1A 1.247(13) . ?
N3 O3 1.268(10) . ?
N1 C2 1.378(6) . ?
N1 C1 1.442(7) . ?
N2 C6 1.326(6) . ?
N2 C5 1.342(8) . ?
C2 C3 1.390(8) . ?
C2 C6 1.395(7) . ?
C3 C4 1.377(8) . ?
C4 C5 1.377(9) . ?
C7 C8 1.346(10) . ?
C7 C12 1.407(11) . ?
C8 C9 1.376(10) . ?
C9 C10 1.324(11) . ?
C10 C11 1.407(11) . ?
C11 C12 1.374(11) . ?
C13 C18 1.361(9) . ?
C13 C14 1.384(9) . ?
C14 C15 1.385(9) . ?
C15 C16 1.345(13) . ?
C16 C17 1.377(16) . ?
C17 C18 1.391(12) . ?
O4 C20 1.33(3) . ?
C19 C20 1.46(3) . ?
O4A C20A 1.28(3) . ?
C19A C20A 1.40(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 P1 154.02(11) 7_566 . ?
N2 Ag1 O1 98.89(19) 7_566 5_666 ?
P1 Ag1 O1 102.86(16) . 5_666 ?
C13 P1 C7 105.5(3) . . ?
C13 P1 C1 103.8(3) . . ?
C7 P1 C1 104.1(3) . . ?
C13 P1 Ag1 114.1(2) . . ?
C7 P1 Ag1 113.1(3) . . ?
C1 P1 Ag1 115.15(19) . . ?
O2 N3 O1 124.5(8) . . ?
O3A N3 O2A 125.0(13) . . ?
O3A N3 O1A 118.8(12) . . ?
O2A N3 O1A 115.7(12) . . ?
O2 N3 O3 119.2(9) . . ?
O1 N3 O3 115.9(7) . . ?
N3 O1 Ag1 118.3(5) . 5_666 ?
C2 N1 C1 122.6(5) . . ?
C6 N2 C5 118.0(5) . . ?
C6 N2 Ag1 120.7(4) . 7_565 ?
C5 N2 Ag1 121.2(3) . 7_565 ?
N1 C1 P1 109.5(4) . . ?
N1 C2 C3 123.9(5) . . ?
N1 C2 C6 119.3(5) . . ?
C3 C2 C6 116.8(5) . . ?
C4 C3 C2 119.2(5) . . ?
C5 C4 C3 119.9(5) . . ?
N2 C5 C4 121.9(5) . . ?
N2 C6 C2 124.2(5) . . ?
C8 C7 C12 116.3(7) . . ?
C8 C7 P1 126.4(6) . . ?
C12 C7 P1 116.2(6) . . ?
C7 C8 C9 122.7(8) . . ?
C10 C9 C8 119.6(8) . . ?
C9 C10 C11 121.4(7) . . ?
C12 C11 C10 116.8(8) . . ?
C11 C12 C7 122.2(8) . . ?
C18 C13 C14 118.9(6) . . ?
C18 C13 P1 118.1(5) . . ?
C14 C13 P1 122.9(5) . . ?
C13 C14 C15 120.1(7) . . ?
C16 C15 C14 120.4(8) . . ?
C15 C16 C17 120.6(8) . . ?
C16 C17 C18 119.0(9) . . ?
C13 C18 C17 121.0(9) . . ?
O4 C20 C19 106(3) . . ?
O4A C20A C19A 117(3) . . ?

_refine_diff_density_max         1.815
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1839969'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-13 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         'C25 H22 Ag N2 O2 P'
_chemical_formula_sum            'C25 H22 Ag N2 O2 P'
_chemical_formula_weight         521.29

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'
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'

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

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

_cell_length_a                   9.5636(6)
_cell_length_b                   9.8309(5)
_cell_length_c                   13.5810(7)
_cell_angle_alpha                97.163(4)
_cell_angle_beta                 92.151(5)
_cell_angle_gamma                117.293(6)
_cell_volume                     1119.35(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3462
_cell_measurement_theta_min      3.5490
_cell_measurement_theta_max      26.6520

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.996
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(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, Atlas, Gemini'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            11574
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         30.308
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6711
_reflns_number_gt                4122
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_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)+(0.0220P)²+0.3579P] 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         5832
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.45074(4) 0.63364(3) 0.42747(2) 0.03562(10) Uani 1 1 d . . . . .
P1 P 0.22551(11) 0.57201(10) 0.31755(6) 0.0271(2) Uani 1 1 d . . . . .
O1 O 0.4028(3) 0.5203(3) 0.57589(17) 0.0383(6) Uani 1 1 d . . . . .
O2 O 0.3323(3) 0.6980(3) 0.63740(18) 0.0453(7) Uani 1 1 d . . . . .
N1 N 0.1450(4) 0.7218(3) 0.4717(2) 0.0330(7) Uani 1 1 d . . . . .
H1 H 0.171685 0.710518 0.530927 0.040 Uiso 1 1 calc R U . . .
N2 N 0.3232(4) 1.1446(3) 0.5070(2) 0.0331(7) Uani 1 1 d . . . . .
C1 C 0.0749(4) 0.5867(4) 0.3940(2) 0.0311(8) Uani 1 1 d . . . . .
H1A H -0.005535 0.593038 0.350713 0.037 Uiso 1 1 calc R U . . .
H1B H 0.022468 0.493045 0.424612 0.037 Uiso 1 1 calc R U . . .
C2 C 0.1714(4) 0.8683(4) 0.4559(2) 0.0270(8) Uani 1 1 d . . . . .
C3 C 0.0760(5) 0.8920(4) 0.3871(3) 0.0412(10) Uani 1 1 d . . . . .
H3 H -0.006646 0.807778 0.345096 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1060(5) 1.0421(5) 0.3821(3) 0.0493(12) Uani 1 1 d . . . . .
H4 H 0.041866 1.060354 0.336983 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2270(5) 1.1640(4) 0.4417(3) 0.0413(10) Uani 1 1 d . . . . .
H5 H 0.243956 1.264991 0.437290 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2931(4) 0.9986(4) 0.5126(2) 0.0289(8) Uani 1 1 d . . . . .
H6 H 0.359238 0.983885 0.558348 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1240(4) 0.3770(4) 0.2456(2) 0.0267(8) Uani 1 1 d . . . . .
C8 C -0.0368(5) 0.2791(4) 0.2408(3) 0.0333(8) Uani 1 1 d . . . . .
H8 H -0.101096 0.312073 0.276401 0.040 Uiso 1 1 calc R U . . .
C9 C -0.1037(5) 0.1324(4) 0.1836(3) 0.0392(9) Uani 1 1 d . . . . .
H9 H -0.213041 0.066666 0.180517 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0106(6) 0.0833(5) 0.1315(3) 0.0440(10) Uani 1 1 d . . . . .
H10 H -0.056307 -0.015908 0.092705 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1491(6) 0.1787(5) 0.1361(3) 0.0476(11) Uani 1 1 d . . . . .
H11 H 0.212585 0.144864 0.100301 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2167(5) 0.3243(4) 0.1930(3) 0.0375(9) Uani 1 1 d . . . . .
H12 H 0.326448 0.388608 0.196383 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2439(4) 0.6933(4) 0.2219(3) 0.0303(8) Uani 1 1 d . . . . .
C14 C 0.3839(6) 0.8242(5) 0.2210(3) 0.0580(13) Uani 1 1 d . . . . .
H14 H 0.469888 0.850916 0.268609 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3981(7) 0.9184(6) 0.1482(4) 0.0864(19) Uani 1 1 d . . . . .
H15 H 0.493376 1.009614 0.148449 0.104 Uiso 1 1 calc R U . . .
C16 C 0.2760(7) 0.8794(6) 0.0776(4) 0.0635(14) Uani 1 1 d . . . . .
H16 H 0.287725 0.942064 0.028436 0.076 Uiso 1 1 calc R U . . .
C17 C 0.1364(6) 0.7493(5) 0.0782(3) 0.0520(12) Uani 1 1 d . . . . .
H17 H 0.051420 0.722796 0.029820 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1197(5) 0.6565(5) 0.1496(3) 0.0454(10) Uani 1 1 d . . . . .
H18 H 0.022968 0.566991 0.149427 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3621(4) 0.5884(4) 0.6443(3) 0.0321(8) Uani 1 1 d . . . . .
C20 C 0.3445(4) 0.5289(4) 0.7434(3) 0.0316(8) Uani 1 1 d . . . . .
C21 C 0.3236(5) 0.3814(4) 0.7498(3) 0.0419(10) Uani 1 1 d . . . . .
H21 H 0.317798 0.315888 0.691350 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3112(6) 0.3288(5) 0.8399(3) 0.0566(12) Uani 1 1 d . . . . .
H22 H 0.295817 0.227865 0.842572 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3212(6) 0.4233(6) 0.9254(4) 0.0639(14) Uani 1 1 d . . . . .
H23 H 0.313724 0.387108 0.986825 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3420(6) 0.5706(6) 0.9228(3) 0.0624(14) Uani 1 1 d . . . . .
H24 H 0.349270 0.635402 0.981920 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3523(5) 0.6227(5) 0.8309(3) 0.0483(11) Uani 1 1 d . . . . .
H25 H 0.364758 0.722702 0.828322 0.058 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 N2 2.296(3) 2_676 ?
Ag1 P1 2.3604(9) . ?
Ag1 O1 2.382(2) . ?
Ag1 O1 2.487(2) 2_666 ?
P1 C7 1.824(3) . ?
P1 C13 1.830(3) . ?
P1 C1 1.854(4) . ?
O1 C19 1.255(4) . ?
O2 C19 1.247(4) . ?
N1 C2 1.390(4) . ?
N1 C1 1.452(4) . ?
N1 H1 0.8700 . ?
N2 C6 1.341(4) . ?
N2 C5 1.346(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C6 1.381(5) . ?
C2 C3 1.395(4) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.359(5) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.384(5) . ?
C7 C12 1.393(5) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.372(5) . ?
C9 H9 0.9400 . ?
C10 C11 1.371(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.379(5) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.369(5) . ?
C13 C18 1.392(5) . ?
C14 C15 1.405(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.358(7) . ?
C15 H15 0.9400 . ?
C16 C17 1.362(6) . ?
C16 H16 0.9400 . ?
C17 C18 1.376(5) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.518(5) . ?
C20 C21 1.385(5) . ?
C20 C25 1.387(5) . ?
C21 C22 1.375(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.364(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.374(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.397(6) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?

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 P1 135.84(7) 2_676 . ?
N2 Ag1 O1 96.67(9) 2_676 . ?
P1 Ag1 O1 116.31(7) . . ?
N2 Ag1 O1 90.76(9) 2_676 2_666 ?
P1 Ag1 O1 124.77(6) . 2_666 ?
O1 Ag1 O1 74.16(9) . 2_666 ?
C7 P1 C13 102.25(15) . . ?
C7 P1 C1 104.46(16) . . ?
C13 P1 C1 104.71(15) . . ?
C7 P1 Ag1 117.42(10) . . ?
C13 P1 Ag1 118.97(13) . . ?
C1 P1 Ag1 107.50(11) . . ?
C19 O1 Ag1 114.8(2) . . ?
C19 O1 Ag1 134.1(2) . 2_666 ?
Ag1 O1 Ag1 105.84(9) . 2_666 ?
C2 N1 C1 123.0(3) . . ?
C2 N1 H1 118.5 . . ?
C1 N1 H1 118.5 . . ?
C6 N2 C5 117.2(3) . . ?
C6 N2 Ag1 126.5(2) . 2_676 ?
C5 N2 Ag1 115.1(2) . 2_676 ?
N1 C1 P1 111.7(3) . . ?
N1 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C6 C2 N1 119.8(3) . . ?
C6 C2 C3 117.1(3) . . ?
N1 C2 C3 123.1(3) . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N2 C5 C4 122.0(3) . . ?
N2 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N2 C6 C2 124.5(3) . . ?
N2 C6 H6 117.8 . . ?
C2 C6 H6 117.8 . . ?
C8 C7 C12 118.5(3) . . ?
C8 C7 P1 124.5(3) . . ?
C12 C7 P1 117.0(3) . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 P1 119.3(3) . . ?
C18 C13 P1 122.0(3) . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
O2 C19 O1 125.9(3) . . ?
O2 C19 C20 117.6(3) . . ?
O1 C19 C20 116.6(3) . . ?
C21 C20 C25 118.0(3) . . ?
C21 C20 C19 121.3(3) . . ?
C25 C20 C19 120.7(3) . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 120.9(4) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.103

