# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a50127b
_database_code_depnum_ccdc_archive 'CCDC 1413845'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 Ag2 Cl6 N4'
_chemical_formula_weight         921.04

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.757(3)
_cell_length_b                   9.169(3)
_cell_length_c                   19.300(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.390(4)
_cell_angle_gamma                90
_cell_volume                     1726.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    957
_cell_measurement_theta_min      2.460
_cell_measurement_theta_max      21.260

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.631
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7656
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.088
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3372
_reflns_number_gt                2062
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0595P)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         3372
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_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 0.97222(5) 0.07238(5) 0.41498(2) 0.0689(2) Uani 1 1 d . . . . .
Cl1 Cl 1.15733(16) -0.08412(16) 0.45429(7) 0.0625(4) Uani 1 1 d . . . . .
Cl2 Cl 0.11955(16) 0.40107(19) 0.44846(9) 0.0769(5) Uani 1 1 d . . . . .
Cl3 Cl 1.45824(19) 0.4240(2) 0.15437(11) 0.0975(6) Uani 1 1 d . . . . .
N1 N 0.7666(4) 0.2952(5) 0.3459(2) 0.0459(10) Uani 1 1 d . . . . .
N2 N 0.8692(4) 0.1722(5) 0.2705(2) 0.0485(11) Uani 1 1 d . . . . .
C1 C 0.8592(5) 0.1904(6) 0.3396(2) 0.0459(12) Uani 1 1 d . . . . .
C2 C 0.7821(5) 0.2678(6) 0.2355(3) 0.0561(15) Uani 1 1 d . . . . .
H2 H 0.7713 0.2767 0.1877 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7170(6) 0.3441(6) 0.2828(3) 0.0538(14) Uani 1 1 d . . . . .
H3 H 0.6512 0.4160 0.2749 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7268(6) 0.3596(6) 0.4126(3) 0.0544(14) Uani 1 1 d . . . . .
H4A H 0.7666 0.4562 0.4169 0.065 Uiso 1 1 calc R U . . .
H4B H 0.7640 0.3003 0.4502 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5749(6) 0.3706(6) 0.4193(2) 0.0461(12) Uani 1 1 d . . . . .
C6 C 0.5050(6) 0.4997(6) 0.4079(3) 0.0537(14) Uani 1 1 d . . . . .
H6 H 0.5532 0.5817 0.3940 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3669(6) 0.5096(6) 0.4166(3) 0.0561(14) Uani 1 1 d . . . . .
H7 H 0.3217 0.5980 0.4099 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2965(6) 0.3888(6) 0.4352(3) 0.0495(14) Uani 1 1 d . . . . .
C9 C 0.3599(6) 0.2584(6) 0.4459(3) 0.0535(14) Uani 1 1 d . . . . .
H9 H 0.3096 0.1764 0.4580 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5002(6) 0.2496(6) 0.4386(3) 0.0540(14) Uani 1 1 d . . . . .
H10 H 0.5449 0.1615 0.4468 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9682(6) 0.0765(6) 0.2369(3) 0.0597(15) Uani 1 1 d . . . . .
H11A H 0.9254 0.0319 0.1963 0.072 Uiso 1 1 calc R U . . .
H11B H 0.9960 -0.0006 0.2686 0.072 Uiso 1 1 calc R U . . .
C12 C 1.0930(5) 0.1620(5) 0.2157(3) 0.0479(13) Uani 1 1 d . . . . .
C13 C 1.1046(6) 0.2124(6) 0.1491(3) 0.0555(15) Uani 1 1 d . . . . .
H13 H 1.0360 0.1920 0.1162 0.067 Uiso 1 1 calc R U . . .
C14 C 1.2172(6) 0.2930(6) 0.1309(3) 0.0572(14) Uani 1 1 d . . . . .
H14 H 1.2253 0.3263 0.0857 0.069 Uiso 1 1 calc R U . . .
C15 C 1.3164(6) 0.3236(6) 0.1793(3) 0.0561(14) Uani 1 1 d . . . . .
C16 C 1.3096(6) 0.2752(6) 0.2459(3) 0.0615(15) Uani 1 1 d . . . . .
H16 H 1.3790 0.2966 0.2782 0.074 Uiso 1 1 calc R U . . .
C17 C 1.1975(6) 0.1941(6) 0.2641(3) 0.0585(15) Uani 1 1 d . . . . .
H17 H 1.1911 0.1602 0.3094 0.070 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 C1 2.104(5) . ?
Ag1 Cl1 2.4146(16) . ?
Ag1 Cl1 2.8513(17) 3_756 ?
Cl1 Ag1 2.8512(17) 3_756 ?
Cl2 C8 1.755(6) . ?
Cl3 C15 1.739(6) . ?
N1 C1 1.327(6) . ?
N1 C3 1.375(6) . ?
N1 C4 1.478(6) . ?
N2 C1 1.349(6) . ?
N2 C2 1.385(6) . ?
N2 C11 1.468(7) . ?
C2 C3 1.324(7) . ?
C4 C5 1.495(7) . ?
C5 C6 1.381(8) . ?
C5 C10 1.383(7) . ?
C6 C7 1.365(8) . ?
C7 C8 1.357(7) . ?
C8 C9 1.360(7) . ?
C9 C10 1.382(7) . ?
C11 C12 1.513(7) . ?
C12 C13 1.372(7) . ?
C12 C17 1.398(7) . ?
C13 C14 1.378(8) . ?
C14 C15 1.358(7) . ?
C15 C16 1.363(8) . ?
C16 C17 1.375(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
C1 Ag1 Cl1 153.95(15) . . ?
C1 Ag1 Cl1 110.89(15) . 3_756 ?
Cl1 Ag1 Cl1 95.09(5) . 3_756 ?
Ag1 Cl1 Ag1 84.91(5) . 3_756 ?
C1 N1 C3 112.4(4) . . ?
C1 N1 C4 124.3(4) . . ?
C3 N1 C4 123.2(5) . . ?
C1 N2 C2 110.2(5) . . ?
C1 N2 C11 125.0(5) . . ?
C2 N2 C11 124.4(5) . . ?
N1 C1 N2 104.2(4) . . ?
N1 C1 Ag1 131.0(4) . . ?
N2 C1 Ag1 124.8(4) . . ?
C3 C2 N2 107.3(5) . . ?
C2 C3 N1 105.9(5) . . ?
N1 C4 C5 112.6(4) . . ?
C6 C5 C10 118.0(5) . . ?
C6 C5 C4 122.0(5) . . ?
C10 C5 C4 120.0(5) . . ?
C7 C6 C5 121.5(5) . . ?
C8 C7 C6 119.1(5) . . ?
C7 C8 C9 121.8(5) . . ?
C7 C8 Cl2 119.5(4) . . ?
C9 C8 Cl2 118.7(4) . . ?
C8 C9 C10 118.9(5) . . ?
C9 C10 C5 120.7(5) . . ?
N2 C11 C12 110.7(4) . . ?
C13 C12 C17 118.7(5) . . ?
C13 C12 C11 120.8(5) . . ?
C17 C12 C11 120.4(5) . . ?
C12 C13 C14 120.3(5) . . ?
C15 C14 C13 119.6(5) . . ?
C14 C15 C16 122.1(6) . . ?
C14 C15 Cl3 118.5(5) . . ?
C16 C15 Cl3 119.4(5) . . ?
C15 C16 C17 118.3(5) . . ?
C16 C17 C12 120.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 N2 0.1(5) . . . . ?
C4 N1 C1 N2 -176.1(4) . . . . ?
C3 N1 C1 Ag1 179.8(4) . . . . ?
C4 N1 C1 Ag1 3.5(7) . . . . ?
C2 N2 C1 N1 0.3(5) . . . . ?
C11 N2 C1 N1 174.3(4) . . . . ?
C2 N2 C1 Ag1 -179.4(3) . . . . ?
C11 N2 C1 Ag1 -5.4(7) . . . . ?
C1 N2 C2 C3 -0.7(6) . . . . ?
C11 N2 C2 C3 -174.7(5) . . . . ?
N2 C2 C3 N1 0.7(6) . . . . ?
C1 N1 C3 C2 -0.5(6) . . . . ?
C4 N1 C3 C2 175.8(5) . . . . ?
C1 N1 C4 C5 -132.9(5) . . . . ?
C3 N1 C4 C5 51.2(7) . . . . ?
N1 C4 C5 C6 -100.3(6) . . . . ?
N1 C4 C5 C10 80.9(6) . . . . ?
C10 C5 C6 C7 1.3(8) . . . . ?
C4 C5 C6 C7 -177.6(5) . . . . ?
C5 C6 C7 C8 -1.7(8) . . . . ?
C6 C7 C8 C9 0.5(8) . . . . ?
C6 C7 C8 Cl2 178.6(4) . . . . ?
C7 C8 C9 C10 1.0(8) . . . . ?
Cl2 C8 C9 C10 -177.1(4) . . . . ?
C8 C9 C10 C5 -1.4(8) . . . . ?
C6 C5 C10 C9 0.3(7) . . . . ?
C4 C5 C10 C9 179.2(4) . . . . ?
C1 N2 C11 C12 -95.9(6) . . . . ?
C2 N2 C11 C12 77.2(6) . . . . ?
N2 C11 C12 C13 -97.2(6) . . . . ?
N2 C11 C12 C17 81.2(6) . . . . ?
C17 C12 C13 C14 0.0(8) . . . . ?
C11 C12 C13 C14 178.5(5) . . . . ?
C12 C13 C14 C15 -0.6(8) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C13 C14 C15 Cl3 179.3(4) . . . . ?
C14 C15 C16 C17 -0.6(9) . . . . ?
Cl3 C15 C16 C17 -179.0(4) . . . . ?
C15 C16 C17 C12 0.0(8) . . . . ?
C13 C12 C17 C16 0.3(8) . . . . ?
C11 C12 C17 C16 -178.1(5) . . . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.209

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_mo_50604c
_database_code_depnum_ccdc_archive 'CCDC 1413846'
_audit_update_record             
;
2016-05-27 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C38 H40 Ag2 Cl2 N4'
_chemical_formula_sum            'C38 H40 Ag2 Cl2 N4'
_chemical_formula_iupac          ?
_chemical_formula_weight         839.38

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.992(5)
_cell_length_b                   8.977(4)
_cell_length_c                   19.725(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.261(9)
_cell_angle_gamma                90
_cell_volume                     1768.9(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1871
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      22.62
_cell_measurement_temperature    193.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848

_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      193.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            11722
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_full        26.56
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             3576
_reflns_number_gt                2395
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.2929
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_number_reflns         3576
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+41.3985P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.095
_refine_diff_density_min         -1.200
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.95114(12) 0.05788(13) 0.08097(6) 0.0472(4) Uani d . . . 1 A 1
Cl Cl1 1.1336(4) -0.1100(4) 0.05206(17) 0.0423(8) Uani d . . . 1 A 1
N N1 0.8648(10) 0.1618(13) 0.2225(6) 0.035(2) Uani d . . . 1 A 1
N N2 0.7564(9) 0.2895(12) 0.1474(5) 0.028(2) Uani d . . . 1 A 1
C C1 0.8484(11) 0.1786(14) 0.1545(6) 0.030(3) Uani d . . . 1 A 1
C C2 0.7850(12) 0.2636(17) 0.2567(7) 0.038(3) Uani d . . . 1 A 1
H H2 0.7794 0.2745 0.3045 0.046 Uiso calc U . R 1 A 1
C C3 0.7193(12) 0.3412(16) 0.2106(7) 0.037(3) Uani d . . . 1 A 1
H H3 0.6573 0.419 0.219 0.044 Uiso calc U . R 1 A 1
C C4 0.9666(14) 0.0665(16) 0.2546(7) 0.042(3) Uani d . . . 1 A 1
H H4A 0.9884 -0.0153 0.2231 0.051 Uiso calc U . R 1 A 1
H H4B 0.929 0.0212 0.2958 0.051 Uiso calc U . R 1 A 1
C C5 1.0901(12) 0.1454(14) 0.2735(7) 0.035(3) Uani d . . . 1 A 1
C C6 1.1111(12) 0.1912(15) 0.3401(7) 0.035(3) Uani d . . . 1 A 1
H H6 1.0473 0.1654 0.3731 0.042 Uiso calc U . R 1 A 1
C C7 1.2245(13) 0.2751(15) 0.3602(7) 0.037(3) Uani d . . . 1 A 1
H H7 1.2365 0.3047 0.4062 0.044 Uiso calc U . R 1 A 1
C C8 1.3187(13) 0.3142(17) 0.3125(8) 0.044(3) Uani d . . . 1 A 1
C C9 1.2990(14) 0.2647(16) 0.2458(7) 0.039(3) Uani d . . . 1 A 1
H H9 1.3631 0.2877 0.2125 0.047 Uiso calc U . R 1 A 1
C C10 1.1863(12) 0.1822(15) 0.2280(6) 0.032(3) Uani d . . . 1 A 1
H H10 1.1753 0.1499 0.1824 0.039 Uiso calc U . R 1 A 1
C C11 1.4415(17) 0.405(2) 0.3335(9) 0.058(4) Uani d . . . 1 A 1
H H11A 1.4293 0.5082 0.3191 0.088 Uiso calc U . R 1 A 1
H H11B 1.5207 0.3628 0.3121 0.088 Uiso calc U . R 1 A 1
H H11C 1.4536 0.4007 0.3829 0.088 Uiso calc U . R 1 A 1
C C12 0.7093(14) 0.3527(17) 0.0814(7) 0.040(3) Uani d . . . 1 A 1
H H12A 0.7412 0.2891 0.0441 0.048 Uiso calc U . R 1 A 1
H H12B 0.7482 0.4533 0.0757 0.048 Uiso calc U . R 1 A 1
C C13 0.5580(13) 0.3633(14) 0.0770(5) 0.030(3) Uani d . . . 1 A 1
C C14 0.4931(13) 0.4967(15) 0.0901(6) 0.033(3) Uani d . . . 1 A 1
H H14 0.5441 0.5814 0.1035 0.04 Uiso calc U . R 1 A 1
C C15 0.3553(15) 0.5082(16) 0.0842(6) 0.038(3) Uani d . . . 1 A 1
H H15 0.3122 0.5993 0.0948 0.045 Uiso calc U . R 1 A 1
C C16 0.2796(14) 0.3859(16) 0.0625(7) 0.038(3) Uani d . . . 1 A 1
C C17 0.3423(15) 0.2514(17) 0.0511(7) 0.042(3) Uani d . . . 1 A 1
H H17 0.291 0.1661 0.0388 0.051 Uiso calc U . R 1 A 1
C C18 0.4810(15) 0.2415(14) 0.0579(6) 0.038(3) Uani d . . . 1 A 1
H H18 0.5237 0.1491 0.0492 0.046 Uiso calc U . R 1 A 1
C C19 0.1284(14) 0.397(2) 0.0533(8) 0.049(4) Uani d . . . 1 A 1
H H19A 0.1027 0.5024 0.0491 0.074 Uiso calc U . R 1 A 1
H H19B 0.085 0.3535 0.0926 0.074 Uiso calc U . R 1 A 1
H H19C 0.1002 0.3437 0.0121 0.074 Uiso calc U . R 1 A 1


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 C1 . 2.097(13) ?
Ag1 Cl1 . 2.443(4) ?
Ag1 Cl1 3_755 2.779(4) ?
Cl1 Ag1 3_755 2.779(4) ?
N1 C1 . 1.357(16) ?
N1 C2 . 1.396(18) ?
N1 C4 . 1.463(17) ?
N2 C1 . 1.360(16) ?
N2 C3 . 1.390(17) ?
N2 C12 . 1.486(16) ?
C2 C3 . 1.310(19) ?
C4 C5 . 1.46(2) ?
C5 C10 . 1.369(18) ?
C5 C6 . 1.388(19) ?
C6 C7 . 1.41(2) ?
C7 C8 . 1.39(2) ?
C8 C9 . 1.40(2) ?
C8 C11 . 1.52(2) ?
C9 C10 . 1.386(19) ?
C12 C13 . 1.516(19) ?
C13 C18 . 1.385(18) ?
C13 C14 . 1.389(18) ?
C14 C15 . 1.383(19) ?
C15 C16 . 1.39(2) ?
C16 C17 . 1.38(2) ?
C16 C19 . 1.521(19) ?
C17 C18 . 1.39(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ag1 Cl1 . . 149.3(3) ?
C1 Ag1 Cl1 . 3_755 115.0(3) ?
Cl1 Ag1 Cl1 . 3_755 95.57(11) ?
Ag1 Cl1 Ag1 . 3_755 84.43(11) ?
C1 N1 C2 . . 110.3(11) ?
C1 N1 C4 . . 124.1(11) ?
C2 N1 C4 . . 124.9(11) ?
C1 N2 C3 . . 110.2(10) ?
C1 N2 C12 . . 124.7(11) ?
C3 N2 C12 . . 124.9(11) ?
N1 C1 N2 . . 104.5(11) ?
N1 C1 Ag1 . . 125.2(9) ?
N2 C1 Ag1 . . 130.3(9) ?
C3 C2 N1 . . 107.2(12) ?
C2 C3 N2 . . 107.8(12) ?
N1 C4 C5 . . 113.6(12) ?
C10 C5 C6 . . 117.0(12) ?
C10 C5 C4 . . 123.4(13) ?
C6 C5 C4 . . 119.6(12) ?
C5 C6 C7 . . 121.9(12) ?
C8 C7 C6 . . 119.8(13) ?
C7 C8 C9 . . 118.2(13) ?
C7 C8 C11 . . 120.3(14) ?
C9 C8 C11 . . 121.4(14) ?
C10 C9 C8 . . 120.2(13) ?
C5 C10 C9 . . 122.8(12) ?
N2 C12 C13 . . 111.7(10) ?
C18 C13 C14 . . 118.2(12) ?
C18 C13 C12 . . 120.9(12) ?
C14 C13 C12 . . 120.8(11) ?
C15 C14 C13 . . 121.1(12) ?
C14 C15 C16 . . 120.0(13) ?
C17 C16 C15 . . 119.6(13) ?
C17 C16 C19 . . 119.5(13) ?
C15 C16 C19 . . 120.9(14) ?
C16 C17 C18 . . 119.6(13) ?
C13 C18 C17 . . 121.5(13) ?

####################################################################### 
# 
# 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_mo_50514aa
_database_code_depnum_ccdc_archive 'CCDC 1413847'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 Ag Cl N2 O2'
_chemical_formula_weight         451.69

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.9786(19)
_cell_length_b                   7.8790(9)
_cell_length_c                   15.8991(18)
_cell_angle_alpha                90
_cell_angle_beta                 114.739(2)
_cell_angle_gamma                90
_cell_volume                     1817.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    4217
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.270
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12663
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_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             4129
_reflns_number_gt                3413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0583P)²+4.1976P] 
 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         4129
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.27220(2) 0.54591(4) 0.20793(2) 0.02714(13) Uani 1 1 d . . . . .
Cl1 Cl 0.27579(10) 0.48055(18) 0.35285(8) 0.0400(3) Uani 1 1 d . . . . .
N1 N 0.2147(2) 0.6587(5) 0.0010(2) 0.0217(7) Uani 1 1 d . . . . .
N2 N 0.2716(2) 0.4098(5) 0.0279(2) 0.0212(7) Uani 1 1 d . . . . .
O1 O -0.0874(2) 1.1709(5) -0.1897(2) 0.0383(8) Uani 1 1 d . . . . .
O2 O 0.6024(2) 0.3874(5) 0.3628(2) 0.0329(7) Uani 1 1 d . . . . .
C1 C 0.2530(3) 0.5445(5) 0.0689(3) 0.0227(8) Uani 1 1 d . . . . .
C2 C 0.2100(3) 0.5981(6) -0.0824(3) 0.0275(9) Uani 1 1 d . . . . .
H2 H 0.1868 0.6555 -0.1395 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2455(3) 0.4399(6) -0.0652(3) 0.0263(9) Uani 1 1 d . . . . .
H3 H 0.2514 0.3646 -0.1083 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1805(3) 0.8266(6) 0.0120(3) 0.0264(9) Uani 1 1 d . . . . .
H4A H 0.2146 0.9143 -0.0043 0.032 Uiso 1 1 calc R U . . .
H4B H 0.1920 0.8429 0.0770 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0788(3) 0.8474(6) -0.0479(3) 0.0228(8) Uani 1 1 d . . . . .
C6 C 0.0459(3) 1.0002(6) -0.0920(3) 0.0236(8) Uani 1 1 d . . . . .
H6 H 0.0871 1.0892 -0.0860 0.028 Uiso 1 1 calc R U . . .
C7 C -0.0483(3) 1.0230(6) -0.1453(3) 0.0288(9) Uani 1 1 d . . . . .
C8 C -0.1079(3) 0.8907(7) -0.1546(3) 0.0344(11) Uani 1 1 d . . . . .
H8 H -0.1713 0.9048 -0.1910 0.041 Uiso 1 1 calc R U . . .
C9 C -0.0753(3) 0.7377(7) -0.1110(4) 0.0378(11) Uani 1 1 d . . . . .
H9 H -0.1166 0.6482 -0.1178 0.045 Uiso 1 1 calc R U . . .
C10 C 0.0178(3) 0.7155(6) -0.0573(3) 0.0311(10) Uani 1 1 d . . . . .
H10 H 0.0399 0.6115 -0.0272 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0277(4) 1.3027(7) -0.1909(4) 0.0452(13) Uani 1 1 d . . . . .
H11A H 0.0128 1.3338 -0.1279 0.068 Uiso 1 1 calc R U . . .
H11B H -0.0639 1.4007 -0.2228 0.068 Uiso 1 1 calc R U . . .
H11C H 0.0088 1.2641 -0.2230 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3230(3) 0.2595(5) 0.0775(3) 0.0250(9) Uani 1 1 d . . . . .
H12A H 0.3140 0.1669 0.0334 0.030 Uiso 1 1 calc R U . . .
H12B H 0.2996 0.2222 0.1224 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4248(3) 0.2993(5) 0.1274(3) 0.0226(8) Uani 1 1 d . . . . .
C14 C 0.4653(3) 0.3182(5) 0.2241(3) 0.0230(8) Uani 1 1 d . . . . .
H14 H 0.4302 0.2994 0.2581 0.028 Uiso 1 1 calc R U . . .
C15 C 0.5572(3) 0.3647(6) 0.2692(3) 0.0263(9) Uani 1 1 d . . . . .
C16 C 0.6090(3) 0.3888(6) 0.2187(3) 0.0313(10) Uani 1 1 d . . . . .
H16 H 0.6716 0.4183 0.2493 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5691(3) 0.3695(7) 0.1241(4) 0.0372(11) Uani 1 1 d . . . . .
H17 H 0.6046 0.3869 0.0904 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4773(3) 0.3250(6) 0.0780(3) 0.0304(10) Uani 1 1 d . . . . .
H18 H 0.4507 0.3123 0.0132 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5536(4) 0.3484(8) 0.4163(3) 0.0447(13) Uani 1 1 d . . . . .
H19A H 0.5017 0.4253 0.4003 0.067 Uiso 1 1 calc R U . . .
H19B H 0.5941 0.3605 0.4815 0.067 Uiso 1 1 calc R U . . .
H19C H 0.5312 0.2325 0.4040 0.067 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 C1 2.101(4) . ?
Ag1 Cl1 2.3381(12) . ?
N1 C1 1.340(5) . ?
N1 C2 1.382(5) . ?
N1 C4 1.470(6) . ?
N2 C1 1.342(6) . ?
N2 C3 1.380(5) . ?
N2 C12 1.469(5) . ?
O1 C7 1.370(6) . ?
O1 C11 1.416(7) . ?
O2 C15 1.367(5) . ?
O2 C19 1.408(6) . ?
C2 C3 1.350(6) . ?
C4 C5 1.509(5) . ?
C5 C6 1.381(6) . ?
C5 C10 1.389(6) . ?
C6 C7 1.396(6) . ?
C7 C8 1.377(7) . ?
C8 C9 1.380(8) . ?
C9 C10 1.382(6) . ?
C12 C13 1.514(6) . ?
C13 C18 1.384(6) . ?
C13 C14 1.404(6) . ?
C14 C15 1.387(6) . ?
C15 C16 1.386(6) . ?
C16 C17 1.375(7) . ?
C17 C18 1.382(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
C1 Ag1 Cl1 165.55(12) . . ?
C1 N1 C2 111.4(4) . . ?
C1 N1 C4 125.2(4) . . ?
C2 N1 C4 123.4(4) . . ?
C1 N2 C3 110.9(4) . . ?
C1 N2 C12 124.4(3) . . ?
C3 N2 C12 124.3(4) . . ?
C7 O1 C11 117.8(4) . . ?
C15 O2 C19 117.0(4) . . ?
N1 C1 N2 105.0(4) . . ?
N1 C1 Ag1 131.3(3) . . ?
N2 C1 Ag1 123.4(3) . . ?
C3 C2 N1 106.0(4) . . ?
C2 C3 N2 106.8(4) . . ?
N1 C4 C5 112.3(3) . . ?
C6 C5 C10 119.8(4) . . ?
C6 C5 C4 119.7(4) . . ?
C10 C5 C4 120.5(4) . . ?
C5 C6 C7 120.4(4) . . ?
O1 C7 C8 116.3(4) . . ?
O1 C7 C6 124.5(4) . . ?
C8 C7 C6 119.2(4) . . ?
C7 C8 C9 120.6(4) . . ?
C8 C9 C10 120.2(5) . . ?
C9 C10 C5 119.8(5) . . ?
N2 C12 C13 110.6(3) . . ?
C18 C13 C14 119.8(4) . . ?
C18 C13 C12 120.4(4) . . ?
C14 C13 C12 119.8(4) . . ?
C15 C14 C13 119.8(4) . . ?
O2 C15 C16 116.1(4) . . ?
O2 C15 C14 124.1(4) . . ?
C16 C15 C14 119.8(4) . . ?
C17 C16 C15 120.2(4) . . ?
C16 C17 C18 120.8(4) . . ?
C17 C18 C13 119.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.8(5) . . . . ?
C4 N1 C1 N2 178.4(3) . . . . ?
C2 N1 C1 Ag1 -175.0(3) . . . . ?
C4 N1 C1 Ag1 4.2(6) . . . . ?
C3 N2 C1 N1 0.3(5) . . . . ?
C12 N2 C1 N1 173.3(4) . . . . ?
C3 N2 C1 Ag1 175.1(3) . . . . ?
C12 N2 C1 Ag1 -12.0(5) . . . . ?
C1 N1 C2 C3 0.9(5) . . . . ?
C4 N1 C2 C3 -178.3(4) . . . . ?
N1 C2 C3 N2 -0.6(5) . . . . ?
C1 N2 C3 C2 0.2(5) . . . . ?
C12 N2 C3 C2 -172.7(4) . . . . ?
C1 N1 C4 C5 -119.3(4) . . . . ?
C2 N1 C4 C5 59.8(5) . . . . ?
N1 C4 C5 C6 -140.3(4) . . . . ?
N1 C4 C5 C10 41.2(6) . . . . ?
C10 C5 C6 C7 0.5(6) . . . . ?
C4 C5 C6 C7 -178.1(4) . . . . ?
C11 O1 C7 C8 -172.6(4) . . . . ?
C11 O1 C7 C6 7.9(7) . . . . ?
C5 C6 C7 O1 178.5(4) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
O1 C7 C8 C9 -178.8(4) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C8 C9 C10 C5 -0.5(7) . . . . ?
C6 C5 C10 C9 0.3(7) . . . . ?
C4 C5 C10 C9 178.8(4) . . . . ?
C1 N2 C12 C13 -74.3(5) . . . . ?
C3 N2 C12 C13 97.7(5) . . . . ?
N2 C12 C13 C18 -70.9(5) . . . . ?
N2 C12 C13 C14 106.1(4) . . . . ?
C18 C13 C14 C15 0.9(6) . . . . ?
C12 C13 C14 C15 -176.1(4) . . . . ?
C19 O2 C15 C16 -174.3(4) . . . . ?
C19 O2 C15 C14 4.9(7) . . . . ?
C13 C14 C15 O2 179.5(4) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
O2 C15 C16 C17 -179.6(4) . . . . ?
C14 C15 C16 C17 1.1(7) . . . . ?
C15 C16 C17 C18 -0.4(8) . . . . ?
C16 C17 C18 C13 0.0(8) . . . . ?
C14 C13 C18 C17 -0.2(7) . . . . ?
C12 C13 C18 C17 176.8(4) . . . . ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.125

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_mo_51012b
_database_code_depnum_ccdc_archive 'CCDC 1432048'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 Ag Cl N2 O2'
_chemical_formula_weight         451.69

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.281(3)
_cell_length_b                   8.041(2)
_cell_length_c                   17.283(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.309(4)
_cell_angle_gamma                90
_cell_volume                     1894.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4444
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.15

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.219
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12999
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         27.253
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4199
_reflns_number_gt                3250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0549P)²+0.0130P] 
 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         4199
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 0.59831(2) 0.91824(3) 0.10236(2) 0.04547(10) Uani 1 1 d . . . . .
Cl1 Cl 0.48646(5) 1.13818(10) 0.09348(5) 0.04652(19) Uani 1 1 d . . . . .
N1 N 0.71238(15) 0.5854(3) 0.10460(13) 0.0334(5) Uani 1 1 d . . . . .
N2 N 0.80047(15) 0.7609(3) 0.18753(12) 0.0344(5) Uani 1 1 d . . . . .
O1 O 0.77611(17) 0.2262(3) -0.20059(13) 0.0551(6) Uani 1 1 d . . . . .
O2 O 1.05857(18) 1.2726(4) 0.05689(16) 0.0782(9) Uani 1 1 d . . . . .
C1 C 0.71095(17) 0.7414(4) 0.13235(15) 0.0342(6) Uani 1 1 d . . . . .
C2 C 0.80141(19) 0.5085(4) 0.14088(16) 0.0381(6) Uani 1 1 d . . . . .
H2 H 0.8195 0.4012 0.1313 0.046 Uiso 1 1 calc R U . . .
C3 C 0.85647(19) 0.6203(4) 0.19273(16) 0.0392(7) Uani 1 1 d . . . . .
H3 H 0.9204 0.6052 0.2258 0.047 Uiso 1 1 calc R U . . .
C4 C 0.63135(19) 0.5084(4) 0.04137(17) 0.0389(6) Uani 1 1 d . . . . .
H4A H 0.5809 0.5909 0.0193 0.047 Uiso 1 1 calc R U . . .
H4B H 0.6026 0.4201 0.0651 0.047 Uiso 1 1 calc R U . . .
C5 C 0.66634(19) 0.4379(4) -0.02604(16) 0.0377(6) Uani 1 1 d . . . . .
C6 C 0.7186(2) 0.5347(4) -0.06528(18) 0.0444(7) Uani 1 1 d . . . . .
H6 H 0.7291 0.6465 -0.0516 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7554(2) 0.4695(4) -0.12393(18) 0.0441(7) Uani 1 1 d . . . . .
H7 H 0.7905 0.5369 -0.1492 0.053 Uiso 1 1 calc R U . . .
C8 C 0.74009(19) 0.3040(4) -0.14519(16) 0.0388(6) Uani 1 1 d . . . . .
C9 C 0.6852(2) 0.2060(4) -0.10843(17) 0.0443(7) Uani 1 1 d . . . . .
H9 H 0.6724 0.0955 -0.1238 0.053 Uiso 1 1 calc R U . . .
C10 C 0.64984(19) 0.2734(4) -0.04902(17) 0.0402(6) Uani 1 1 d . . . . .
H10 H 0.6142 0.2066 -0.0240 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8336(3) 0.3215(6) -0.2392(2) 0.0703(11) Uani 1 1 d . . . . .
H11A H 0.7938 0.4078 -0.2711 0.105 Uiso 1 1 calc R U . . .
H11B H 0.8577 0.2505 -0.2736 0.105 Uiso 1 1 calc R U . . .
H11C H 0.8879 0.3705 -0.1988 0.105 Uiso 1 1 calc R U . . .
C12 C 0.8381(2) 0.9189(4) 0.22653(17) 0.0424(7) Uani 1 1 d . . . . .
H12A H 0.8807 0.8972 0.2808 0.051 Uiso 1 1 calc R U . . .
H12B H 0.7836 0.9859 0.2313 0.051 Uiso 1 1 calc R U . . .
C13 C 0.89422(19) 1.0151(4) 0.18025(17) 0.0375(6) Uani 1 1 d . . . . .
C14 C 0.8564(2) 1.0466(4) 0.09870(19) 0.0477(8) Uani 1 1 d . . . . .
H14 H 0.7937 1.0085 0.0716 0.057 Uiso 1 1 calc R U . . .
C15 C 0.9082(2) 1.1330(4) 0.0553(2) 0.0491(8) Uani 1 1 d . . . . .
H15 H 0.8804 1.1516 0.0001 0.059 Uiso 1 1 calc R U . . .
C16 C 1.0003(2) 1.1905(4) 0.0937(2) 0.0511(8) Uani 1 1 d . . . . .
C17 C 1.0395(3) 1.1619(7) 0.1755(2) 0.0917(17) Uani 1 1 d . . . . .
H17 H 1.1020 1.2010 0.2024 0.110 Uiso 1 1 calc R U . . .
C18 C 0.9872(3) 1.0757(5) 0.2182(2) 0.0718(12) Uani 1 1 d . . . . .
H18 H 1.0151 1.0582 0.2735 0.086 Uiso 1 1 calc R U . . .
C19 C 1.0217(3) 1.2974(5) -0.0275(2) 0.0692(10) Uani 1 1 d . . . . .
H19A H 1.0111 1.1916 -0.0545 0.104 Uiso 1 1 calc R U . . .
H19B H 1.0681 1.3605 -0.0458 0.104 Uiso 1 1 calc R U . . .
H19C H 0.9607 1.3569 -0.0398 0.104 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 C1 2.093(3) . ?
Ag1 Cl1 2.3572(9) . ?
N1 C1 1.346(3) . ?
N1 C2 1.384(3) . ?
N1 C4 1.471(3) . ?
N2 C1 1.357(3) . ?
N2 C3 1.372(4) . ?
N2 C12 1.464(4) . ?
O1 C8 1.366(3) . ?
O1 C11 1.425(4) . ?
O2 C16 1.360(4) . ?
O2 C19 1.410(5) . ?
C2 C3 1.346(4) . ?
C4 C5 1.508(4) . ?
C5 C10 1.381(4) . ?
C5 C6 1.387(4) . ?
C6 C7 1.377(4) . ?
C7 C8 1.381(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.383(4) . ?
C12 C13 1.504(4) . ?
C13 C14 1.374(4) . ?
C13 C18 1.383(4) . ?
C14 C15 1.388(4) . ?
C15 C16 1.365(4) . ?
C16 C17 1.375(5) . ?
C17 C18 1.383(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Cl1 169.00(7) . . ?
C1 N1 C2 111.3(2) . . ?
C1 N1 C4 124.4(2) . . ?
C2 N1 C4 124.2(2) . . ?
C1 N2 C3 111.1(2) . . ?
C1 N2 C12 124.3(2) . . ?
C3 N2 C12 123.9(2) . . ?
C8 O1 C11 118.1(3) . . ?
C16 O2 C19 117.4(3) . . ?
N1 C1 N2 104.3(2) . . ?
N1 C1 Ag1 129.58(18) . . ?
N2 C1 Ag1 126.1(2) . . ?
C3 C2 N1 106.2(3) . . ?
C2 C3 N2 107.0(2) . . ?
N1 C4 C5 111.3(2) . . ?
C10 C5 C6 117.9(3) . . ?
C10 C5 C4 121.0(3) . . ?
C6 C5 C4 121.1(3) . . ?
C7 C6 C5 121.7(3) . . ?
C6 C7 C8 119.9(3) . . ?
O1 C8 C7 124.4(3) . . ?
O1 C8 C9 116.2(3) . . ?
C7 C8 C9 119.4(3) . . ?
C10 C9 C8 119.8(3) . . ?
C5 C10 C9 121.3(3) . . ?
N2 C12 C13 112.5(2) . . ?
C14 C13 C18 116.8(3) . . ?
C14 C13 C12 122.1(2) . . ?
C18 C13 C12 121.1(3) . . ?
C13 C14 C15 122.4(3) . . ?
C16 C15 C14 119.9(3) . . ?
O2 C16 C15 124.8(3) . . ?
O2 C16 C17 116.3(3) . . ?
C15 C16 C17 118.9(3) . . ?
C16 C17 C18 120.8(3) . . ?
C17 C18 C13 121.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.7(3) . . . . ?
C4 N1 C1 N2 -178.3(2) . . . . ?
C2 N1 C1 Ag1 -179.28(19) . . . . ?
C4 N1 C1 Ag1 3.1(4) . . . . ?
C3 N2 C1 N1 0.9(3) . . . . ?
C12 N2 C1 N1 171.7(2) . . . . ?
C3 N2 C1 Ag1 179.60(18) . . . . ?
C12 N2 C1 Ag1 -9.6(3) . . . . ?
C1 N1 C2 C3 0.2(3) . . . . ?
C4 N1 C2 C3 177.8(2) . . . . ?
N1 C2 C3 N2 0.4(3) . . . . ?
C1 N2 C3 C2 -0.8(3) . . . . ?
C12 N2 C3 C2 -171.7(2) . . . . ?
C1 N1 C4 C5 127.1(3) . . . . ?
C2 N1 C4 C5 -50.2(3) . . . . ?
N1 C4 C5 C10 125.1(3) . . . . ?
N1 C4 C5 C6 -53.0(4) . . . . ?
C10 C5 C6 C7 -1.6(4) . . . . ?
C4 C5 C6 C7 176.5(3) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C11 O1 C8 C7 0.1(4) . . . . ?
C11 O1 C8 C9 -179.4(3) . . . . ?
C6 C7 C8 O1 -177.8(3) . . . . ?
C6 C7 C8 C9 1.7(4) . . . . ?
O1 C8 C9 C10 177.1(2) . . . . ?
C7 C8 C9 C10 -2.4(4) . . . . ?
C6 C5 C10 C9 0.9(4) . . . . ?
C4 C5 C10 C9 -177.2(2) . . . . ?
C8 C9 C10 C5 1.1(4) . . . . ?
C1 N2 C12 C13 -90.7(3) . . . . ?
C3 N2 C12 C13 78.9(3) . . . . ?
N2 C12 C13 C14 50.9(4) . . . . ?
N2 C12 C13 C18 -128.8(3) . . . . ?
C18 C13 C14 C15 0.8(5) . . . . ?
C12 C13 C14 C15 -179.0(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C19 O2 C16 C15 -1.2(6) . . . . ?
C19 O2 C16 C17 177.4(4) . . . . ?
C14 C15 C16 O2 178.2(4) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
O2 C16 C17 C18 -178.4(5) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C16 C17 C18 C13 0.3(8) . . . . ?
C14 C13 C18 C17 -0.8(6) . . . . ?
C12 C13 C18 C17 179.0(4) . . . . ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-2

