# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_935
_database_code_depnum_ccdc_archive 'CCDC 2128966'
loop_
_audit_author_name
_audit_author_address
'Pierluigi Mercandelli'
;Universita degli Studi di Milano
Italy
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_pub_chemical_identifier         HL
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
4',4'''-(1-hydroxy-3-oxoprop-1-ene-1,3-diyl)bis([1,1'-biphenyl]-4-carbonitrile)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H18 N2 O2'
_chemical_formula_sum            'C29 H18 N2 O2'
_chemical_formula_weight         426.45

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   11.9515(4)
_cell_length_b                   14.8622(5)
_cell_length_c                   13.3026(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.2440(10)
_cell_angle_gamma                90
_cell_volume                     2187.04(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9102
_cell_measurement_theta_min      2.295
_cell_measurement_theta_max      31.195

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(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'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
A full sphere of reciprocal space was scanned by 0.5° ω steps,
collecting 6 sets of 360 frames each, at 10 s exposure, keeping the detector
at θ = 30° and at 5.0 cm from the sample.
;
_diffrn_reflns_number            25004
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         30.503
_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 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6604
_reflns_number_gt                5055
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.979
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.997

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    SIR-2014
_computing_structure_refinement  SHELXL-2014/7
_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)+(0.0658P)²+0.3145P] 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_abs_structure_details 
;
 Flack x determined using 2014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6604
_refine_ls_number_parameters     298
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
C1 C 0.0414(2) 0.4810(2) 0.3691(2) 0.0623(7) Uani 1 1 d . . . . .
C2 C 0.1604(2) 0.4414(2) 0.4188(2) 0.0541(7) Uani 1 1 d . . . . .
C3 C 0.1801(2) 0.3551(2) 0.3919(3) 0.0622(7) Uani 1 1 d . . . . .
H1 H 0.1169 0.3221 0.3427 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2939(2) 0.3176(2) 0.4380(2) 0.0586(7) Uani 1 1 d . . . . .
H2 H 0.3066 0.2590 0.4200 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3903(2) 0.36633(18) 0.5112(2) 0.0453(5) Uani 1 1 d . . . . .
C6 C 0.3679(2) 0.4524(2) 0.5376(2) 0.0591(7) Uani 1 1 d . . . . .
H3 H 0.4308 0.4855 0.5871 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2542(3) 0.4907(2) 0.4922(3) 0.0645(8) Uani 1 1 d . . . . .
H4 H 0.2409 0.5489 0.5108 0.077 Uiso 1 1 calc R U . . .
C8 C 0.51239(19) 0.32584(17) 0.5602(2) 0.0441(5) Uani 1 1 d . . . . .
C9 C 0.5283(2) 0.2339(2) 0.5740(3) 0.0658(8) Uani 1 1 d . . . . .
H5 H 0.4605 0.1969 0.5505 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6410(2) 0.19512(19) 0.6214(3) 0.0631(8) Uani 1 1 d . . . . .
H6 H 0.6481 0.1330 0.6294 0.076 Uiso 1 1 calc R U . . .
C11 C 0.74399(19) 0.24869(17) 0.6572(2) 0.0445(5) Uani 1 1 d . . . . .
C12 C 0.7296(2) 0.34091(18) 0.6433(2) 0.0506(6) Uani 1 1 d . . . . .
H7 H 0.7974 0.3779 0.6664 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6161(2) 0.37873(18) 0.5956(2) 0.0521(6) Uani 1 1 d . . . . .
H8 H 0.6089 0.4408 0.5870 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8633(2) 0.20463(17) 0.7079(2) 0.0458(5) Uani 1 1 d . . . . .
C15 C 0.9729(2) 0.25250(16) 0.7435(2) 0.0456(5) Uani 1 1 d . . . . .
H10 H 0.9728 0.3146 0.7351 0.055 Uiso 1 1 calc R U . . .
C16 C 1.0815(2) 0.20639(16) 0.7913(2) 0.0444(5) Uani 1 1 d . . . . .
C17 C 1.20184(18) 0.24976(17) 0.82829(19) 0.0425(5) Uani 1 1 d . . . . .
C18 C 1.2993(2) 0.20537(18) 0.9052(2) 0.0486(6) Uani 1 1 d . . . . .
H11 H 1.2871 0.1502 0.9324 0.058 Uiso 1 1 calc R U . . .
C19 C 1.4139(2) 0.24221(18) 0.9417(2) 0.0493(6) Uani 1 1 d . . . . .
H12 H 1.4778 0.2121 0.9939 0.059 Uiso 1 1 calc R U . . .
C20 C 1.43460(18) 0.32405(17) 0.90092(19) 0.0428(5) Uani 1 1 d . . . . .
C21 C 1.3372(2) 0.36756(18) 0.8219(2) 0.0514(6) Uani 1 1 d . . . . .
H13 H 1.3499 0.4216 0.7926 0.062 Uiso 1 1 calc R U . . .
C22 C 1.2218(2) 0.33122(18) 0.7868(2) 0.0507(6) Uani 1 1 d . . . . .
H14 H 1.1576 0.3615 0.7352 0.061 Uiso 1 1 calc R U . . .
C23 C 1.55772(18) 0.36380(17) 0.9419(2) 0.0422(5) Uani 1 1 d . . . . .
C24 C 1.6308(2) 0.3588(2) 1.0517(2) 0.0527(6) Uani 1 1 d . . . . .
H15 H 1.6030 0.3286 1.0988 0.063 Uiso 1 1 calc R U . . .
C25 C 1.7436(2) 0.39785(19) 1.0918(2) 0.0527(6) Uani 1 1 d . . . . .
H16 H 1.7907 0.3949 1.1656 0.063 Uiso 1 1 calc R U . . .
C26 C 1.7865(2) 0.44160(16) 1.0216(2) 0.0454(5) Uani 1 1 d . . . . .
C27 C 1.7164(2) 0.44573(18) 0.9118(2) 0.0513(6) Uani 1 1 d . . . . .
H17 H 1.7456 0.4744 0.8645 0.062 Uiso 1 1 calc R U . . .
C28 C 1.6027(2) 0.40705(19) 0.8727(2) 0.0512(6) Uani 1 1 d . . . . .
H18 H 1.5556 0.4101 0.7989 0.061 Uiso 1 1 calc R U . . .
C29 C 1.9030(2) 0.48595(19) 1.0639(2) 0.0504(6) Uani 1 1 d . . . . .
N1 N -0.0521(2) 0.5116(3) 0.3286(2) 0.0807(9) Uani 1 1 d . . . . .
N2 N 1.9934(2) 0.5224(2) 1.0969(2) 0.0681(7) Uani 1 1 d . . . . .
O1 O 0.86240(17) 0.11915(12) 0.7188(2) 0.0646(6) Uani 1 1 d . . . . .
H9A H 0.9319 0.1009 0.7494 0.097 Uiso 0.5 1 calc R U P . .
O2 O 1.08292(17) 0.12033(13) 0.8051(2) 0.0644(6) Uani 1 1 d . . . . .
H9B H 1.0134 0.1011 0.7815 0.097 Uiso 0.5 1 calc R U 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
C1 N1 1.135(4) . ?
C1 C2 1.448(4) . ?
C2 C3 1.375(4) . ?
C2 C7 1.386(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.397(3) . ?
C5 C6 1.379(4) . ?
C5 C8 1.482(3) . ?
C6 C7 1.384(4) . ?
C8 C9 1.382(4) . ?
C8 C13 1.391(3) . ?
C9 C10 1.379(4) . ?
C10 C11 1.390(3) . ?
C11 C12 1.385(4) . ?
C11 C14 1.480(3) . ?
C12 C13 1.381(3) . ?
C14 O1 1.279(3) . ?
C14 C15 1.406(3) . ?
C15 C16 1.390(3) . ?
C16 O2 1.291(3) . ?
C16 C17 1.480(3) . ?
C17 C22 1.388(4) . ?
C17 C18 1.391(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.391(4) . ?
C20 C21 1.397(3) . ?
C20 C23 1.485(3) . ?
C21 C22 1.387(3) . ?
C23 C28 1.386(4) . ?
C23 C24 1.392(3) . ?
C24 C25 1.375(4) . ?
C25 C26 1.385(4) . ?
C26 C27 1.383(3) . ?
C26 C29 1.448(3) . ?
C27 C28 1.383(3) . ?
C29 N2 1.138(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
N1 C1 C2 178.9(4) . . ?
C3 C2 C7 120.2(2) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.0(3) . . ?
C2 C3 C4 119.9(2) . . ?
C3 C4 C5 120.9(3) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 C8 121.2(2) . . ?
C4 C5 C8 120.7(2) . . ?
C5 C6 C7 121.5(3) . . ?
C6 C7 C2 119.3(3) . . ?
C9 C8 C13 117.0(2) . . ?
C9 C8 C5 121.5(2) . . ?
C13 C8 C5 121.5(2) . . ?
C10 C9 C8 122.4(2) . . ?
C9 C10 C11 120.2(3) . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 C14 123.2(2) . . ?
C10 C11 C14 118.6(2) . . ?
C13 C12 C11 121.0(2) . . ?
C12 C13 C8 121.3(2) . . ?
O1 C14 C15 120.7(2) . . ?
O1 C14 C11 116.3(2) . . ?
C15 C14 C11 123.0(2) . . ?
C16 C15 C14 119.6(2) . . ?
O2 C16 C15 120.9(2) . . ?
O2 C16 C17 115.2(2) . . ?
C15 C16 C17 123.9(2) . . ?
C22 C17 C18 118.9(2) . . ?
C22 C17 C16 122.6(2) . . ?
C18 C17 C16 118.4(2) . . ?
C19 C18 C17 120.9(2) . . ?
C18 C19 C20 120.6(2) . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 C23 120.2(2) . . ?
C21 C20 C23 121.3(2) . . ?
C22 C21 C20 120.8(2) . . ?
C21 C22 C17 120.3(2) . . ?
C28 C23 C24 118.3(2) . . ?
C28 C23 C20 121.4(2) . . ?
C24 C23 C20 120.4(2) . . ?
C25 C24 C23 121.2(2) . . ?
C24 C25 C26 119.7(2) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 C29 119.9(2) . . ?
C25 C26 C29 119.9(2) . . ?
C28 C27 C26 119.7(2) . . ?
C27 C28 C23 121.0(2) . . ?
N2 C29 C26 178.6(3) . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_1032
_database_code_depnum_ccdc_archive 'CCDC 2128967'
loop_
_audit_author_name
_audit_author_address
'Pierluigi Mercandelli'
;Universita degli Studi di Milano
Italy
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_pub_chemical_identifier         1
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"bis(μ-4',4'''-(1-hydroxy-3-oxoprop-1-ene-1,3-diyl)bis([1,1'-biphenyl]-4-carbonitrile))-silver(I) trifluoromethanesulfonate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H36 Ag1 N4 O4, C1 F3 O3 S1'
_chemical_formula_sum            'C59 H36 Ag F3 N4 O7 S'
_chemical_formula_weight         1109.85

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'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   50.830(4)
_cell_length_b                   5.9067(4)
_cell_length_c                   32.660(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9805.9(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.495
_cell_measurement_theta_max      28.104

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             4512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(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'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
A full sphere of reciprocal space was scanned by 0.5° ω steps,
collecting 6 sets of 360 frames each, at 40 s exposure, keeping the detector
at θ = 27° and at 5.0 cm from the sample.
;
_diffrn_reflns_number            29100
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.482
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4222
_reflns_number_gt                3291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    SIR-2014
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0388P)²+99.1095P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4222
_refine_ls_number_parameters     340
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.229
_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 0.0000 0.0000 0.26798(5) 0.0595(4) Uani 1 2 d S T P . .
C1 C 0.0322(3) -0.356(3) 0.3331(4) 0.062(4) Uani 1 1 d . . . . .
C2 C 0.0428(3) -0.529(2) 0.3594(4) 0.065(4) Uani 1 1 d . . . . .
C3 C 0.0584(3) -0.695(3) 0.3430(4) 0.065(4) Uani 1 1 d . . . . .
H1 H 0.0620 -0.6954 0.3151 0.078 Uiso 1 1 calc R U . . .
C4 C 0.0687(3) -0.859(2) 0.3674(4) 0.062(4) Uani 1 1 d . . . . .
H2 H 0.0787 -0.9747 0.3557 0.074 Uiso 1 1 calc R U . . .
C5 C 0.0647(2) -0.859(2) 0.4092(4) 0.046(3) Uani 1 1 d . . . . .
C6 C 0.0487(3) -0.6869(17) 0.4252(4) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.0454 -0.6835 0.4532 0.068 Uiso 1 1 calc R U . . .
C7 C 0.0380(3) -0.525(3) 0.4007(5) 0.079(4) Uani 1 1 d . . . . .
H4 H 0.0274 -0.4127 0.4119 0.095 Uiso 1 1 calc R U . . .
C8 C 0.0766(2) -1.033(2) 0.4356(4) 0.050(3) Uani 1 1 d . . . . .
C9 C 0.1013(3) -1.116(3) 0.4259(4) 0.060(4) Uani 1 1 d . . . . .
H5 H 0.1097 -1.0654 0.4023 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1134(3) -1.270(2) 0.4505(4) 0.066(5) Uani 1 1 d . . . . .
H6 H 0.1305 -1.3175 0.4445 0.079 Uiso 1 1 calc R U . . .
C11 C 0.1004(3) -1.357(2) 0.4847(3) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.0763(2) -1.281(2) 0.4937(3) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.0673 -1.3421 0.5160 0.066 Uiso 1 1 calc R U . . .
C13 C 0.0645(2) -1.115(2) 0.4708(4) 0.050(3) Uani 1 1 d . . . . .
H8 H 0.0483 -1.0564 0.4789 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1143(2) -1.537(2) 0.5087(4) 0.052(3) Uani 1 1 d . . . . .
C15 C 0.1016(2) -1.6907(17) 0.5327(3) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.0834 -1.6852 0.5348 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1155(3) -1.856(2) 0.5542(3) 0.051(3) Uani 1 1 d . . . . .
C17 C 0.1030(2) -2.0264(19) 0.5808(3) 0.044(3) Uani 1 1 d . . . . .
C18 C 0.1179(3) -2.189(2) 0.5986(4) 0.054(3) Uani 1 1 d . . . . .
H11 H 0.1359 -2.1911 0.5938 0.064 Uiso 1 1 calc R U . . .
C19 C 0.1069(3) -2.355(2) 0.6238(4) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.1175 -2.4651 0.6357 0.068 Uiso 1 1 calc R U . . .
C20 C 0.0799(2) -2.3535(19) 0.6312(3) 0.037(3) Uani 1 1 d . . . . .
C21 C 0.0651(2) -2.1854(19) 0.6129(3) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.0471 -2.1787 0.6177 0.054 Uiso 1 1 calc R U . . .
C22 C 0.0764(3) -2.031(2) 0.5882(4) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.0657 -1.9234 0.5756 0.066 Uiso 1 1 calc R U . . .
C23 C 0.0674(2) -2.5338(18) 0.6569(3) 0.041(3) Uani 1 1 d . . . . .
C24 C 0.0807(3) -2.635(2) 0.6892(4) 0.060(4) Uani 1 1 d . . . . .
H15 H 0.0974 -2.5840 0.6962 0.072 Uiso 1 1 calc R U . . .
C25 C 0.0696(2) -2.813(2) 0.7114(4) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.0788 -2.8811 0.7326 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0447(2) -2.885(2) 0.7014(4) 0.045(3) Uani 1 1 d . . . . .
C27 C 0.0309(2) -2.785(2) 0.6707(4) 0.053(3) Uani 1 1 d . . . . .
H17 H 0.0140 -2.8356 0.6644 0.064 Uiso 1 1 calc R U . . .
C28 C 0.0422(2) -2.605(2) 0.6483(4) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.0326 -2.5336 0.6278 0.063 Uiso 1 1 calc R U . . .
C29 C 0.0332(2) -3.076(2) 0.7227(4) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.0240(4) -0.222(2) 0.3124(4) 0.093(5) Uani 1 1 d . . . . .
N2 N 0.0247(3) -3.2246(19) 0.7383(3) 0.058(3) Uani 1 1 d . . . . .
O1 O 0.13997(17) -1.5399(15) 0.5061(3) 0.065(3) Uani 1 1 d . . . . .
H9A H 0.1457 -1.6503 0.5184 0.097 Uiso 0.5 1 calc R U P . .
O2 O 0.14062(19) -1.8662(17) 0.5518(3) 0.073(3) Uani 1 1 d . . . . .
H9B H 0.1459 -1.7680 0.5361 0.110 Uiso 0.5 1 calc R U P . .
C30 C 0.0028(3) -0.627(2) 0.5328(4) 0.0549(16) Uani 0.5 1 d D . P . .
F1 F 0.0285(2) -0.651(3) 0.5374(5) 0.071(5) Uiso 0.5 1 d D . P . .
F2 F -0.0051(3) -0.684(3) 0.4958(4) 0.090(5) Uiso 0.5 1 d D . P . .
F3 F -0.0100(3) -0.747(2) 0.5604(5) 0.107(6) Uiso 0.5 1 d D . P . .
S1 S -0.00558(12) -0.3216(12) 0.54112(19) 0.0549(16) Uani 0.5 1 d D . P . .
O3 O -0.0328(2) -0.299(3) 0.5341(7) 0.106(11) Uiso 0.5 1 d D . P . .
O4 O 0.0103(3) -0.197(3) 0.5136(5) 0.108(8) Uiso 0.5 1 d D . P . .
O5 O 0.0014(3) -0.276(3) 0.5828(3) 0.068(5) Uiso 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 N1 2.304(14) . ?
Ag1 N2 2.271(12) 6_514 ?
C1 N1 1.123(17) . ?
C1 C2 1.44(2) . ?
C2 C3 1.37(2) . ?
C2 C7 1.37(2) . ?
C3 C4 1.362(18) . ?
C4 C5 1.378(17) . ?
C5 C6 1.402(17) . ?
C5 C8 1.474(17) . ?
C6 C7 1.360(17) . ?
C8 C9 1.387(17) . ?
C8 C13 1.390(16) . ?
C9 C10 1.361(19) . ?
C10 C11 1.397(17) . ?
C11 C12 1.342(16) . ?
C11 C14 1.495(17) . ?
C12 C13 1.373(16) . ?
C14 O1 1.307(14) . ?
C14 C15 1.362(15) . ?
C15 C16 1.393(16) . ?
C16 O2 1.281(15) . ?
C16 C17 1.474(16) . ?
C17 C18 1.355(18) . ?
C17 C22 1.375(16) . ?
C18 C19 1.395(19) . ?
C19 C20 1.393(17) . ?
C20 C21 1.381(15) . ?
C20 C23 1.496(15) . ?
C21 C22 1.346(16) . ?
C23 C28 1.379(15) . ?
C23 C24 1.388(16) . ?
C24 C25 1.394(17) . ?
C25 C26 1.376(16) . ?
C26 C27 1.356(16) . ?
C26 C29 1.446(19) . ?
C27 C28 1.415(16) . ?
C29 N2 1.107(15) . ?
C30 S1 1.873(10) . ?
C30 F1 1.323(13) . ?
C30 F2 1.319(12) . ?
C30 F3 1.320(12) . ?
S1 O3 1.408(10) . ?
S1 O4 1.415(10) . ?
S1 O5 1.432(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 102.0(8) 2 . ?
N2 Ag1 N2 129.5(6) 6_514 5_584 ?
N2 Ag1 N1 98.9(5) 6_514 . ?
N2 Ag1 N1 112.5(4) 5_584 . ?
N1 C1 C2 179(2) . . ?
C3 C2 C7 120.0(14) . . ?
C3 C2 C1 119.5(14) . . ?
C7 C2 C1 120.5(15) . . ?
C4 C3 C2 120.3(13) . . ?
C3 C4 C5 121.3(14) . . ?
C4 C5 C6 117.2(11) . . ?
C4 C5 C8 121.1(12) . . ?
C6 C5 C8 121.6(11) . . ?
C7 C6 C5 121.4(12) . . ?
C6 C7 C2 119.6(15) . . ?
C9 C8 C13 117.9(11) . . ?
C9 C8 C5 118.8(11) . . ?
C13 C8 C5 123.2(11) . . ?
C10 C9 C8 120.8(11) . . ?
C9 C10 C11 120.3(13) . . ?
C12 C11 C10 119.0(12) . . ?
C12 C11 C14 123.7(10) . . ?
C10 C11 C14 117.3(12) . . ?
C11 C12 C13 121.4(11) . . ?
C12 C13 C8 120.4(11) . . ?
O1 C14 C15 120.0(11) . . ?
O1 C14 C11 116.5(10) . . ?
C15 C14 C11 123.5(11) . . ?
C14 C15 C16 121.2(11) . . ?
O2 C16 C15 120.4(11) . . ?
O2 C16 C17 115.7(11) . . ?
C15 C16 C17 123.9(12) . . ?
C18 C17 C22 117.4(11) . . ?
C18 C17 C16 119.8(11) . . ?
C22 C17 C16 122.8(11) . . ?
C17 C18 C19 121.9(13) . . ?
C20 C19 C18 119.5(12) . . ?
C21 C20 C19 117.7(11) . . ?
C21 C20 C23 121.6(10) . . ?
C19 C20 C23 120.6(10) . . ?
C22 C21 C20 121.0(11) . . ?
C21 C22 C17 122.6(12) . . ?
C28 C23 C24 118.3(11) . . ?
C28 C23 C20 119.7(10) . . ?
C24 C23 C20 122.0(10) . . ?
C23 C24 C25 121.6(12) . . ?
C26 C25 C24 118.8(12) . . ?
C27 C26 C25 121.2(11) . . ?
C27 C26 C29 119.0(11) . . ?
C25 C26 C29 119.8(11) . . ?
C26 C27 C28 119.9(10) . . ?
C23 C28 C27 120.1(11) . . ?
N2 C29 C26 178.5(15) . . ?
C1 N1 Ag1 167.8(14) . . ?
C29 N2 Ag1 169.6(12) . 5_515 ?
F1 C30 S1 108.2(10) . . ?
F2 C30 S1 108.0(10) . . ?
F3 C30 S1 107.7(9) . . ?
F2 C30 F1 112.3(12) . . ?
F3 C30 F1 110.7(11) . . ?
F2 C30 F3 109.8(12) . . ?
O3 S1 C30 106.9(9) . . ?
O4 S1 C30 106.2(8) . . ?
O5 S1 C30 105.3(7) . . ?
O3 S1 O4 114.0(10) . . ?
O3 S1 O5 112.4(9) . . ?
O4 S1 O5 111.3(9) . . ?

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_1050
_database_code_depnum_ccdc_archive 'CCDC 2128968'
loop_
_audit_author_name
_audit_author_address
'Pierluigi Mercandelli'
;Universita degli Studi di Milano
Italy
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_pub_chemical_identifier         2
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"bis(μ-4',4'''-(1-hydroxy-3-oxoprop-1-ene-1,3-diyl)bis([1,1'-biphenyl]-4-carbonitrile))-silver(I) nitrate trihydrate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H36 Ag1 N4 O4, N1 O3, 3(H2 O1)'
_chemical_formula_sum            'C58 H42 Ag N5 O10'
_chemical_formula_weight         1076.83

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'

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

_cell_length_a                   17.1383(10)
_cell_length_b                   27.1434(15)
_cell_length_c                   5.0213(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2335.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    8509
_cell_measurement_theta_min      2.377
_cell_measurement_theta_max      25.331

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.503
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(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'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
A full sphere of reciprocal space was scanned by 0.5° ω steps,
collecting 6 sets of 360 frames each, at 60 s exposure, keeping the detector
at θ = 28° and at 5.0 cm from the sample.
;
_diffrn_reflns_number            44310
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2919
_reflns_number_gt                2137
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    SIR-2014
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+0.7264P] 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         2919
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.2500 0.7500 0.5000 0.04590(12) Uani 1 4 d S T P . .
C1 C 0.35820(12) 0.68483(8) 0.0543(4) 0.0437(5) Uani 1 1 d . . . . .
C2 C 0.40400(11) 0.66369(8) -0.1577(4) 0.0402(5) Uani 1 1 d . . . . .
C3 C 0.38762(13) 0.61719(9) -0.2543(5) 0.0519(6) Uani 1 1 d . . . . .
H1 H 0.3452 0.5997 -0.1880 0.062 Uiso 1 1 calc R U . . .
C4 C 0.43409(13) 0.59676(8) -0.4488(4) 0.0496(6) Uani 1 1 d . . . . .
H2 H 0.4219 0.5657 -0.5146 0.060 Uiso 1 1 calc R U . . .
C5 C 0.49903(11) 0.62162(8) -0.5494(3) 0.0364(4) Uani 1 1 d . . . . .
C6 C 0.51301(12) 0.66884(8) -0.4537(4) 0.0452(5) Uani 1 1 d . . . . .
H3 H 0.5549 0.6867 -0.5210 0.054 Uiso 1 1 calc R U . . .
C7 C 0.46633(12) 0.68961(8) -0.2621(4) 0.0483(5) Uani 1 1 d . . . . .
H4 H 0.4767 0.7214 -0.2020 0.058 Uiso 1 1 calc R U . . .
C8 C 0.55150(11) 0.59826(7) -0.7484(4) 0.0353(4) Uani 1 1 d . . . . .
C9 C 0.55310(12) 0.54759(8) -0.7850(4) 0.0418(5) Uani 1 1 d . . . . .
H5 H 0.5203 0.5278 -0.6831 0.050 Uiso 1 1 calc R U . . .
C10 C 0.60184(12) 0.52579(8) -0.9679(4) 0.0415(5) Uani 1 1 d . . . . .
H6 H 0.6018 0.4917 -0.9862 0.050 Uiso 1 1 calc R U . . .
C11 C 0.65106(11) 0.55403(7) -1.1253(4) 0.0342(4) Uani 1 1 d . . . . .
C12 C 0.65071(12) 0.60483(7) -1.0903(4) 0.0411(5) Uani 1 1 d . . . . .
H7 H 0.6834 0.6245 -1.1929 0.049 Uiso 1 1 calc R U . . .
C13 C 0.60216(12) 0.62632(8) -0.9041(4) 0.0412(5) Uani 1 1 d . . . . .
H8 H 0.6033 0.6603 -0.8820 0.049 Uiso 1 1 calc R U . . .
C14 C 0.70252(10) 0.52929(7) -1.3216(4) 0.0362(4) Uani 1 1 d . . . . .
C15 C 0.7500 0.55485(10) -1.5000 0.0359(5) Uani 1 2 d S T P . .
H10 H 0.7500 0.5891 -1.5000 0.043 Uiso 1 2 calc R U P . .
N1 N 0.32300(11) 0.70211(7) 0.2224(4) 0.0509(5) Uani 1 1 d . . . . .
O1 O 0.70140(9) 0.48182(5) -1.3195(3) 0.0529(4) Uani 1 1 d . . . . .
H9 H 0.7312 0.4713 -1.4340 0.064 Uiso 0.5 1 calc R U 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 2.2800(18) . ?
C1 N1 1.138(3) . ?
C1 C2 1.442(3) . ?
C2 C3 1.381(3) . ?
C2 C7 1.382(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.396(3) . ?
C5 C6 1.389(3) . ?
C5 C8 1.486(3) . ?
C6 C7 1.373(3) . ?
C8 C9 1.388(3) . ?
C8 C13 1.395(3) . ?
C9 C10 1.375(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.390(3) . ?
C11 C14 1.483(3) . ?
C12 C13 1.381(3) . ?
C14 O1 1.289(2) . ?
C14 C15 1.395(2) . ?

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 104.61(9) 2_565 . ?
N1 Ag1 N1 113.44(10) 3_566 . ?
N1 Ag1 N1 110.49(10) 4_556 . ?
N1 C1 C2 178.8(3) . . ?
C3 C2 C7 119.29(19) . . ?
C3 C2 C1 120.82(19) . . ?
C7 C2 C1 119.9(2) . . ?
C4 C3 C2 120.0(2) . . ?
C3 C4 C5 121.5(2) . . ?
C6 C5 C4 117.27(18) . . ?
C6 C5 C8 121.44(18) . . ?
C4 C5 C8 121.30(18) . . ?
C7 C6 C5 121.4(2) . . ?
C6 C7 C2 120.5(2) . . ?
C9 C8 C13 117.04(18) . . ?
C9 C8 C5 121.58(17) . . ?
C13 C8 C5 121.37(18) . . ?
C10 C9 C8 121.80(18) . . ?
C9 C10 C11 120.81(19) . . ?
C10 C11 C12 118.24(18) . . ?
C10 C11 C14 119.35(18) . . ?
C12 C11 C14 122.40(18) . . ?
C13 C12 C11 120.49(18) . . ?
C12 C13 C8 121.60(19) . . ?
O1 C14 C15 120.74(18) . . ?
O1 C14 C11 116.00(17) . . ?
C15 C14 C11 123.25(19) . . ?
C14 C15 C14 120.4(3) 4_652 . ?
C1 N1 Ag1 168.22(18) . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.049



