# 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_compound_A10a
_database_code_depnum_ccdc_archive 'CCDC 1056588'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H19 N3 O'
_chemical_formula_sum            'C20 H19 N3 O'
_chemical_formula_weight         317.38

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           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                   14.6785(9)
_cell_length_b                   6.2745(4)
_cell_length_c                   19.1494(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.356(4)
_cell_angle_gamma                90
_cell_volume                     1683.36(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2115
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      20.21

_exptl_crystal_description       rectangular
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21778
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         24.782
_diffrn_reflns_theta_full        24.782
_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             2890
_reflns_number_gt                1650
_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 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Mercury CSD 2.0 (C. F. Macrae, et al J. Appl. Cryst., 41, 466-470, 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2890
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1645
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
O121 O 0.80326(12) 1.0362(3) 0.35001(10) 0.0780(5) Uani 1 1 d . . . . .
H121 H 0.7995(17) 0.919(4) 0.3844(14) 0.094(8) Uiso 1 1 d . . . . .
N1 N 0.90869(14) -0.2272(3) 0.66959(11) 0.0717(6) Uani 1 1 d . . . . .
N2 N 0.74905(13) 0.6252(3) 0.48370(10) 0.0603(5) Uani 1 1 d . . . . .
N3 N 0.74649(13) 0.7979(3) 0.43642(10) 0.0599(5) Uani 1 1 d . . . . .
C1 C 0.8433(2) -0.3128(4) 0.70532(16) 0.0937(9) Uani 1 1 d . . . . .
H1A H 0.835375 -0.212700 0.740988 0.141 Uiso 1 1 calc R U . . .
H1B H 0.868127 -0.444200 0.729138 0.141 Uiso 1 1 calc R U . . .
H1C H 0.782645 -0.338609 0.669672 0.141 Uiso 1 1 calc R U . . .
C2 C 0.99742(19) -0.3418(4) 0.67996(15) 0.0869(9) Uani 1 1 d . . . . .
H2A H 0.999573 -0.398760 0.633946 0.130 Uiso 1 1 calc R U . . .
H2B H 1.001309 -0.456287 0.713998 0.130 Uiso 1 1 calc R U . . .
H2C H 1.050179 -0.246426 0.698806 0.130 Uiso 1 1 calc R U . . .
C3 C 0.88666(16) -0.0509(3) 0.62588(12) 0.0563(6) Uani 1 1 d . . . . .
C4 C 0.80021(16) 0.0598(3) 0.61523(12) 0.0618(6) Uani 1 1 d . . . . .
H4 H 0.756372 0.011678 0.638096 0.074 Uiso 1 1 calc R U . . .
C5 C 0.77949(16) 0.2385(3) 0.57141(12) 0.0597(6) Uani 1 1 d . . . . .
H5 H 0.722082 0.309144 0.565965 0.072 Uiso 1 1 calc R U . . .
C6 C 0.84158(15) 0.3164(3) 0.53514(11) 0.0533(6) Uani 1 1 d . . . . .
C7 C 0.92632(16) 0.2050(3) 0.54518(13) 0.0634(6) Uani 1 1 d . . . . .
H7 H 0.969069 0.251750 0.521113 0.076 Uiso 1 1 calc R U . . .
C8 C 0.94935(17) 0.0281(3) 0.58934(13) 0.0654(7) Uani 1 1 d . . . . .
H8 H 1.007372 -0.040087 0.595064 0.079 Uiso 1 1 calc R U . . .
C9 C 0.82121(16) 0.5052(3) 0.48981(11) 0.0592(6) Uani 1 1 d . . . . .
H9 H 0.863100 0.541261 0.463608 0.071 Uiso 1 1 calc R U . . .
C10 C 0.67481(16) 0.9227(3) 0.42911(12) 0.0552(6) Uani 1 1 d . . . . .
H10 H 0.630411 0.891157 0.453549 0.066 Uiso 1 1 calc R U . . .
C11 C 0.66162(15) 1.1120(3) 0.38351(11) 0.0515(6) Uani 1 1 d . . . . .
C12 C 0.72667(16) 1.1598(3) 0.34610(12) 0.0568(6) Uani 1 1 d . . . . .
C13 C 0.71598(17) 1.3442(3) 0.30238(12) 0.0650(6) Uani 1 1 d . . . . .
H13 H 0.760123 1.373289 0.277471 0.078 Uiso 1 1 calc R U . . .
C14 C 0.64232(16) 1.4792(3) 0.29625(12) 0.0631(6) Uani 1 1 d . . . . .
H14 H 0.636375 1.599832 0.267000 0.076 Uiso 1 1 calc R U . . .
C15 C 0.57406(15) 1.4403(3) 0.33358(11) 0.0561(6) Uani 1 1 d . . . . .
C16 C 0.49763(18) 1.5820(4) 0.32750(14) 0.0752(7) Uani 1 1 d . . . . .
H16 H 0.492366 1.703421 0.298717 0.090 Uiso 1 1 calc R U . . .
C17 C 0.4316(2) 1.5451(5) 0.36273(16) 0.0946(9) Uani 1 1 d . . . . .
H17 H 0.381344 1.639881 0.357920 0.114 Uiso 1 1 calc R U . . .
C18 C 0.4397(2) 1.3633(5) 0.40633(16) 0.0957(9) Uani 1 1 d . . . . .
H18 H 0.394687 1.337959 0.430714 0.115 Uiso 1 1 calc R U . . .
C19 C 0.51280(17) 1.2226(4) 0.41364(14) 0.0760(7) Uani 1 1 d . . . . .
H19 H 0.516762 1.103429 0.443268 0.091 Uiso 1 1 calc R U . . .
C20 C 0.58273(15) 1.2534(3) 0.37729(11) 0.0536(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O121 C12 1.349(2) . ?
O121 H121 1.00(3) . ?
N1 C3 1.367(3) . ?
N1 C1 1.439(3) . ?
N1 C2 1.449(3) . ?
N2 C9 1.276(2) . ?
N2 N3 1.405(2) . ?
N3 C10 1.286(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C8 1.402(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.379(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(3) . ?
C6 C9 1.446(3) . ?
C7 C8 1.375(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.452(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(3) . ?
C11 C20 1.435(3) . ?
C12 C13 1.409(3) . ?
C13 C14 1.351(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.415(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.409(3) . ?
C15 C20 1.424(3) . ?
C16 C17 1.356(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.364(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.415(3) . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O121 H121 104.5(14) . . ?
C3 N1 C1 121.6(2) . . ?
C3 N1 C2 121.6(2) . . ?
C1 N1 C2 116.73(19) . . ?
C9 N2 N3 112.07(19) . . ?
C10 N3 N2 113.81(18) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C8 121.4(2) . . ?
N1 C3 C4 121.8(2) . . ?
C8 C3 C4 116.8(2) . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 116.6(2) . . ?
C5 C6 C9 122.7(2) . . ?
C7 C6 C9 120.8(2) . . ?
C8 C7 C6 122.5(2) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C3 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
N2 C9 C6 123.7(2) . . ?
N2 C9 H9 118.1 . . ?
C6 C9 H9 118.1 . . ?
N3 C10 C11 121.4(2) . . ?
N3 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C20 119.09(18) . . ?
C12 C11 C10 119.92(19) . . ?
C20 C11 C10 121.0(2) . . ?
O121 C12 C11 122.52(19) . . ?
O121 C12 C13 116.6(2) . . ?
C11 C12 C13 120.9(2) . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 C20 119.8(2) . . ?
C14 C15 C20 119.1(2) . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.7(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C15 116.78(19) . . ?
C19 C20 C11 124.11(19) . . ?
C15 C20 C11 119.08(19) . . ?

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
C9 N2 N3 C10 -179.80(18) . . . . ?
C1 N1 C3 C8 -178.0(2) . . . . ?
C2 N1 C3 C8 -0.4(3) . . . . ?
C1 N1 C3 C4 1.9(3) . . . . ?
C2 N1 C3 C4 179.5(2) . . . . ?
N1 C3 C4 C5 179.45(19) . . . . ?
C8 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C4 C5 C6 C9 -179.18(19) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C9 C6 C7 C8 178.27(19) . . . . ?
C6 C7 C8 C3 1.0(3) . . . . ?
N1 C3 C8 C7 179.65(19) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
N3 N2 C9 C6 179.82(16) . . . . ?
C5 C6 C9 N2 5.7(3) . . . . ?
C7 C6 C9 N2 -173.42(19) . . . . ?
N2 N3 C10 C11 178.72(16) . . . . ?
N3 C10 C11 C12 0.7(3) . . . . ?
N3 C10 C11 C20 -178.31(18) . . . . ?
C20 C11 C12 O121 179.12(18) . . . . ?
C10 C11 C12 O121 0.1(3) . . . . ?
C20 C11 C12 C13 -0.1(3) . . . . ?
C10 C11 C12 C13 -179.11(18) . . . . ?
O121 C12 C13 C14 -178.88(19) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 179.6(2) . . . . ?
C13 C14 C15 C20 -1.1(3) . . . . ?
C14 C15 C16 C17 179.6(2) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 1.0(4) . . . . ?
C18 C19 C20 C11 179.3(2) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
C14 C15 C20 C19 179.8(2) . . . . ?
C16 C15 C20 C11 -179.32(19) . . . . ?
C14 C15 C20 C11 1.3(3) . . . . ?
C12 C11 C20 C19 -179.1(2) . . . . ?
C10 C11 C20 C19 -0.1(3) . . . . ?
C12 C11 C20 C15 -0.8(3) . . . . ?
C10 C11 C20 C15 178.26(17) . . . . ?

_refine_diff_density_max         0.164
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_compound_A11
_database_code_depnum_ccdc_archive 'CCDC 1062290'









_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 N3'
_chemical_formula_sum            'C24 H21 N3'
_chemical_formula_weight         351.44

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'

_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                   11.0729(5)
_cell_length_b                   6.3772(3)
_cell_length_c                   26.6135(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.155(3)
_cell_angle_gamma                90
_cell_volume                     1860.28(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2976
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      21.55

_exptl_crystal_description       rectangular
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27818
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.550
_diffrn_reflns_theta_max         26.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3847
_reflns_number_gt                2419
_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 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Mercury CSD 2.0 (C. F. Macrae, et al J. Appl. Cryst., 41, 466-470, 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0633P)²+0.1260P] 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     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0085(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3847
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
N3 N 0.34984(13) 0.6202(2) 0.59467(5) 0.0594(4) Uani 1 1 d . . . . .
N2 N 0.29259(14) 0.4385(2) 0.57215(5) 0.0605(4) Uani 1 1 d . . . . .
N1 N 0.19157(14) -0.3794(2) 0.43075(6) 0.0666(4) Uani 1 1 d . . . . .
C24 C 0.43284(14) 0.9655(2) 0.67092(5) 0.0465(4) Uani 1 1 d . . . . .
C19 C 0.45324(15) 1.1603(2) 0.69788(6) 0.0491(4) Uani 1 1 d . . . . .
C11 C 0.31177(14) 0.9013(2) 0.65286(5) 0.0462(4) Uani 1 1 d . . . . .
C17 C 0.23482(15) 1.2167(2) 0.69147(6) 0.0489(4) Uani 1 1 d . . . . .
C18 C 0.35410(16) 1.2808(3) 0.70693(6) 0.0516(4) Uani 1 1 d . . . . .
H18 H 0.368013 1.408070 0.723827 0.062 Uiso 1 1 calc R U . . .
C6 C 0.30699(15) 0.1711(3) 0.51034(6) 0.0500(4) Uani 1 1 d . . . . .
C12 C 0.21217(14) 1.0249(2) 0.66376(5) 0.0478(4) Uani 1 1 d . . . . .
C3 C 0.22823(15) -0.1975(2) 0.45590(6) 0.0512(4) Uani 1 1 d . . . . .
C7 C 0.20266(15) 0.0629(3) 0.51959(6) 0.0536(4) Uani 1 1 d . . . . .
H7 H 0.158620 0.112753 0.544362 0.064 Uiso 1 1 calc R U . . .
C5 C 0.36858(16) 0.0927(3) 0.47245(6) 0.0549(4) Uani 1 1 d . . . . .
H5 H 0.437304 0.163150 0.464874 0.066 Uiso 1 1 calc R U . . .
C9 C 0.34924(16) 0.3589(3) 0.53837(6) 0.0561(4) Uani 1 1 d . . . . .
H9 H 0.420306 0.423398 0.531349 0.067 Uiso 1 1 calc R U . . .
C10 C 0.28336(16) 0.7067(3) 0.62422(6) 0.0538(4) Uani 1 1 d . . . . .
H10 H 0.210345 0.640362 0.627930 0.065 Uiso 1 1 calc R U . . .
C4 C 0.33095(16) -0.0861(3) 0.44577(6) 0.0554(4) Uani 1 1 d . . . . .
H4 H 0.374502 -0.133651 0.420600 0.066 Uiso 1 1 calc R U . . .
C8 C 0.16342(15) -0.1144(3) 0.49321(6) 0.0558(4) Uani 1 1 d . . . . .
H8 H 0.092841 -0.181097 0.500029 0.067 Uiso 1 1 calc R U . . .
C23 C 0.53815(16) 0.8414(3) 0.66632(6) 0.0577(5) Uani 1 1 d . . . . .
H23 H 0.528524 0.713462 0.649437 0.069 Uiso 1 1 calc R U . . .
C13 C 0.08730(16) 0.9714(3) 0.64799(6) 0.0607(5) Uani 1 1 d . . . . .
H13 H 0.069104 0.850908 0.628715 0.073 Uiso 1 1 calc R U . . .
C20 C 0.57513(16) 1.2214(3) 0.71709(7) 0.0612(5) Uani 1 1 d . . . . .
H20 H 0.588490 1.349025 0.733888 0.073 Uiso 1 1 calc R U . . .
C16 C 0.13374(17) 1.3375(3) 0.70317(6) 0.0613(5) Uani 1 1 d . . . . .
H16 H 0.148458 1.462142 0.721134 0.074 Uiso 1 1 calc R U . . .
C22 C 0.65177(17) 0.9056(3) 0.68599(7) 0.0652(5) Uani 1 1 d . . . . .
H22 H 0.718230 0.820303 0.682562 0.078 Uiso 1 1 calc R U . . .
C21 C 0.67128(17) 1.0984(3) 0.71144(7) 0.0668(5) Uani 1 1 d . . . . .
H21 H 0.749982 1.140795 0.724288 0.080 Uiso 1 1 calc R U . . .
C14 C -0.00553(17) 1.0908(3) 0.66024(7) 0.0705(5) Uani 1 1 d . . . . .
H14 H -0.085750 1.050121 0.649611 0.085 Uiso 1 1 calc R U . . .
C15 C 0.01813(18) 1.2757(3) 0.68888(7) 0.0707(5) Uani 1 1 d . . . . .
H15 H -0.046122 1.354604 0.697865 0.085 Uiso 1 1 calc R U . . .
C1 C 0.2628(2) -0.4712(3) 0.39481(7) 0.0771(6) Uani 1 1 d . . . . .
H1A H 0.258366 -0.382964 0.365374 0.116 Uiso 1 1 calc R U . . .
H1B H 0.230972 -0.607424 0.384962 0.116 Uiso 1 1 calc R U . . .
H1C H 0.346226 -0.483965 0.410242 0.116 Uiso 1 1 calc R U . . .
C2 C 0.0844(2) -0.4915(3) 0.44089(8) 0.0810(6) Uani 1 1 d . . . . .
H2A H 0.091251 -0.522265 0.476488 0.122 Uiso 1 1 calc R U . . .
H2B H 0.077184 -0.620002 0.421920 0.122 Uiso 1 1 calc R U . . .
H2C H 0.013338 -0.406656 0.430992 0.122 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
N3 C10 1.276(2) . ?
N3 N2 1.4126(18) . ?
N2 C9 1.273(2) . ?
N1 C3 1.372(2) . ?
N1 C2 1.443(2) . ?
N1 C1 1.447(2) . ?
C24 C11 1.419(2) . ?
C24 C23 1.429(2) . ?
C24 C19 1.437(2) . ?
C19 C18 1.389(2) . ?
C19 C20 1.428(2) . ?
C11 C12 1.419(2) . ?
C11 C10 1.467(2) . ?
C17 C18 1.388(2) . ?
C17 C16 1.429(2) . ?
C17 C12 1.432(2) . ?
C18 H18 0.9300 . ?
C6 C5 1.388(2) . ?
C6 C7 1.397(2) . ?
C6 C9 1.453(2) . ?
C12 C13 1.428(2) . ?
C3 C4 1.399(2) . ?
C3 C8 1.408(2) . ?
C7 C8 1.369(2) . ?
C7 H7 0.9300 . ?
C5 C4 1.376(2) . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C23 C22 1.356(2) . ?
C23 H23 0.9300 . ?
C13 C14 1.356(2) . ?
C13 H13 0.9300 . ?
C20 C21 1.348(2) . ?
C20 H20 0.9300 . ?
C16 C15 1.342(3) . ?
C16 H16 0.9300 . ?
C22 C21 1.406(3) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C14 C15 1.408(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
C10 N3 N2 110.64(14) . . ?
C9 N2 N3 112.98(14) . . ?
C3 N1 C2 121.46(15) . . ?
C3 N1 C1 120.88(15) . . ?
C2 N1 C1 117.60(15) . . ?
C11 C24 C23 123.68(15) . . ?
C11 C24 C19 119.53(14) . . ?
C23 C24 C19 116.71(15) . . ?
C18 C19 C20 121.14(15) . . ?
C18 C19 C24 119.54(15) . . ?
C20 C19 C24 119.24(15) . . ?
C12 C11 C24 119.67(14) . . ?
C12 C11 C10 117.43(14) . . ?
C24 C11 C10 122.88(14) . . ?
C18 C17 C16 121.21(15) . . ?
C18 C17 C12 119.62(15) . . ?
C16 C17 C12 119.17(16) . . ?
C17 C18 C19 121.86(15) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C5 C6 C7 117.00(15) . . ?
C5 C6 C9 120.93(16) . . ?
C7 C6 C9 122.06(15) . . ?
C11 C12 C13 123.75(15) . . ?
C11 C12 C17 119.70(14) . . ?
C13 C12 C17 116.54(15) . . ?
N1 C3 C4 121.86(15) . . ?
N1 C3 C8 121.12(15) . . ?
C4 C3 C8 117.02(15) . . ?
C8 C7 C6 121.86(15) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C4 C5 C6 121.94(16) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
N2 C9 C6 122.44(16) . . ?
N2 C9 H9 118.8 . . ?
C6 C9 H9 118.8 . . ?
N3 C10 C11 125.87(16) . . ?
N3 C10 H10 117.1 . . ?
C11 C10 H10 117.1 . . ?
C5 C4 C3 121.07(15) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C7 C8 C3 121.05(15) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C22 C23 C24 121.56(17) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C14 C13 C12 122.06(17) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C21 C20 C19 121.50(17) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C15 C16 C17 121.67(18) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C23 C22 C21 121.42(18) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C20 C21 C22 119.54(17) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C13 C14 C15 120.74(18) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.74(18) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

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
C10 N3 N2 C9 173.09(15) . . . . ?
C11 C24 C19 C18 1.5(2) . . . . ?
C23 C24 C19 C18 -175.27(14) . . . . ?
C11 C24 C19 C20 178.39(14) . . . . ?
C23 C24 C19 C20 1.6(2) . . . . ?
C23 C24 C11 C12 173.46(14) . . . . ?
C19 C24 C11 C12 -3.1(2) . . . . ?
C23 C24 C11 C10 -4.6(2) . . . . ?
C19 C24 C11 C10 178.83(14) . . . . ?
C16 C17 C18 C19 177.00(15) . . . . ?
C12 C17 C18 C19 -2.3(2) . . . . ?
C20 C19 C18 C17 -175.60(15) . . . . ?
C24 C19 C18 C17 1.2(2) . . . . ?
C24 C11 C12 C13 -178.91(15) . . . . ?
C10 C11 C12 C13 -0.7(2) . . . . ?
C24 C11 C12 C17 2.0(2) . . . . ?
C10 C11 C12 C17 -179.81(13) . . . . ?
C18 C17 C12 C11 0.7(2) . . . . ?
C16 C17 C12 C11 -178.65(14) . . . . ?
C18 C17 C12 C13 -178.48(15) . . . . ?
C16 C17 C12 C13 2.2(2) . . . . ?
C2 N1 C3 C4 -179.00(17) . . . . ?
C1 N1 C3 C4 4.0(3) . . . . ?
C2 N1 C3 C8 0.9(3) . . . . ?
C1 N1 C3 C8 -176.03(16) . . . . ?
C5 C6 C7 C8 1.0(2) . . . . ?
C9 C6 C7 C8 -179.79(16) . . . . ?
C7 C6 C5 C4 -1.5(2) . . . . ?
C9 C6 C5 C4 179.34(16) . . . . ?
N3 N2 C9 C6 179.83(15) . . . . ?
C5 C6 C9 N2 177.66(16) . . . . ?
C7 C6 C9 N2 -1.5(3) . . . . ?
N2 N3 C10 C11 -178.11(14) . . . . ?
C12 C11 C10 N3 151.03(16) . . . . ?
C24 C11 C10 N3 -30.8(2) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
N1 C3 C4 C5 -177.98(16) . . . . ?
C8 C3 C4 C5 2.1(2) . . . . ?
C6 C7 C8 C3 1.0(3) . . . . ?
N1 C3 C8 C7 177.55(16) . . . . ?
C4 C3 C8 C7 -2.5(2) . . . . ?
C11 C24 C23 C22 -177.30(16) . . . . ?
C19 C24 C23 C22 -0.7(2) . . . . ?
C11 C12 C13 C14 178.27(16) . . . . ?
C17 C12 C13 C14 -2.6(2) . . . . ?
C18 C19 C20 C21 175.43(16) . . . . ?
C24 C19 C20 C21 -1.4(2) . . . . ?
C18 C17 C16 C15 -179.25(17) . . . . ?
C12 C17 C16 C15 0.1(3) . . . . ?
C24 C23 C22 C21 -0.6(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C23 C22 C21 C20 0.9(3) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C17 C16 C15 C14 -2.1(3) . . . . ?
C13 C14 C15 C16 1.7(3) . . . . ?

_refine_diff_density_max         0.155
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_compound_Ag_LL
_database_code_depnum_ccdc_archive 'CCDC 1062728'
_audit_update_record             
;
2016-11-03 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H66 Ag2 N14 O6, C H2 Cl2'
_chemical_formula_sum            'C55 H68 Ag2 Cl2 N14 O6'
_chemical_formula_weight         1307.87

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      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                   9.7677(6)
_cell_length_b                   11.6665(6)
_cell_length_c                   13.4972(8)
_cell_angle_alpha                71.209(2)
_cell_angle_beta                 76.812(2)
_cell_angle_gamma                79.526(2)
_cell_volume                     1407.87(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    530
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.00

_exptl_crystal_description       plate
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.854
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66638
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         30.617
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8626
_reflns_number_gt                7637
_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_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Mercury CSD 2.0 (C. F. Macrae, et al J. Appl. Cryst., 41, 466-470, 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0344P)²+0.6506P] 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         8626
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.41730(2) 0.34678(2) 0.19324(2) 0.02424(4) Uani 1 1 d . . . . .
C1 C 0.41216(18) 0.10059(18) -0.19226(14) 0.0352(4) Uani 1 1 d . . . . .
H H 0.456025 0.171133 -0.195363 0.053 Uiso 1 1 calc R U . . .
HA H 0.411906 0.100111 -0.264687 0.053 Uiso 1 1 calc R U . . .
HB H 0.466125 0.025475 -0.155817 0.053 Uiso 1 1 calc R U . . .
C2 C 0.15834(19) 0.09262(16) -0.18424(14) 0.0323(3) Uani 1 1 d . . . . .
HC H 0.099450 0.031781 -0.133368 0.048 Uiso 1 1 calc R U . . .
HD H 0.202174 0.065092 -0.246855 0.048 Uiso 1 1 calc R U . . .
HE H 0.099323 0.170573 -0.206078 0.048 Uiso 1 1 calc R U . . .
C3 C 0.23593(15) 0.13395(13) -0.04035(11) 0.0222(3) Uani 1 1 d . . . . .
C4 C 0.34327(15) 0.14164(13) 0.01153(12) 0.0235(3) Uani 1 1 d . . . . .
HF H 0.439827 0.126311 -0.019354 0.028 Uiso 1 1 calc R U . . .
C5 C 0.31027(15) 0.17084(13) 0.10568(12) 0.0231(3) Uani 1 1 d . . . . .
HG H 0.384822 0.174528 0.138698 0.028 Uiso 1 1 calc R U . . .
C6 C 0.16962(15) 0.19539(13) 0.15450(11) 0.0219(3) Uani 1 1 d . . . . .
C7 C 0.06335(16) 0.18215(14) 0.10612(12) 0.0248(3) Uani 1 1 d . . . . .
HH H -0.032838 0.193921 0.139239 0.030 Uiso 1 1 calc R U . . .
C8 C 0.09422(16) 0.15252(14) 0.01182(12) 0.0247(3) Uani 1 1 d . . . . .
HI H 0.019178 0.144444 -0.018622 0.030 Uiso 1 1 calc R U . . .
C9 C 0.13076(16) 0.23065(13) 0.25165(11) 0.0234(3) Uani 1 1 d . . . . .
HJ H 0.037375 0.222127 0.291082 0.028 Uiso 1 1 calc R U . . .
C10 C 0.24499(15) 0.32279(13) 0.42831(11) 0.0226(3) Uani 1 1 d . . . . .
HK H 0.341493 0.320052 0.394121 0.027 Uiso 1 1 calc R U . . .
C11 C 0.20698(15) 0.35606(12) 0.52643(11) 0.0202(2) Uani 1 1 d . . . . .
C12 C 0.31206(16) 0.37605(15) 0.57149(12) 0.0267(3) Uani 1 1 d . . . . .
HL H 0.408208 0.365522 0.537868 0.032 Uiso 1 1 calc R U . . .
C13 C 0.28067(16) 0.41069(16) 0.66351(12) 0.0276(3) Uani 1 1 d . . . . .
HM H 0.355217 0.423084 0.692101 0.033 Uiso 1 1 calc R U . . .
C14 C 0.13948(15) 0.42791(13) 0.71556(11) 0.0229(3) Uani 1 1 d . . . . .
C15 C 0.03318(15) 0.40676(13) 0.67017(11) 0.0223(3) Uani 1 1 d . . . . .
HN H -0.063139 0.416378 0.703694 0.027 Uiso 1 1 calc R U . . .
C16 C 0.06663(15) 0.37252(13) 0.57836(11) 0.0214(3) Uani 1 1 d . . . . .
HO H -0.007314 0.359695 0.549409 0.026 Uiso 1 1 calc R U . . .
C17 C 0.2178(2) 0.4781(2) 0.85472(15) 0.0438(5) Uani 1 1 d . . . . .
HP H 0.271374 0.398385 0.881156 0.066 Uiso 1 1 calc R U . . .
HQ H 0.175699 0.511746 0.914160 0.066 Uiso 1 1 calc R U . . .
HR H 0.281590 0.533519 0.801948 0.066 Uiso 1 1 calc R U . . .
C19 C 0.41916(14) 0.62020(13) 0.04549(10) 0.0191(2) Uani 1 1 d . . . . .
HS H 0.419770 0.677277 -0.023106 0.023 Uiso 1 1 calc R U . . .
C20 C 0.36140(14) 0.66459(12) 0.13639(10) 0.0180(2) Uani 1 1 d . . . . .
C21 C 0.28370(15) 0.78116(13) 0.12041(11) 0.0207(2) Uani 1 1 d . . . . .
HT H 0.270586 0.827511 0.050406 0.025 Uiso 1 1 calc R U . . .
C22 C 0.22615(15) 0.83003(13) 0.20317(11) 0.0217(3) Uani 1 1 d . . . . .
HU H 0.173480 0.908636 0.189448 0.026 Uiso 1 1 calc R U . . .
C23 C 0.24456(14) 0.76454(13) 0.30836(11) 0.0199(2) Uani 1 1 d . . . . .
C24 C 0.32639(14) 0.64817(13) 0.32421(11) 0.0201(2) Uani 1 1 d . . . . .
HV H 0.342882 0.602531 0.393579 0.024 Uiso 1 1 calc R U . . .
C25 C 0.38194(14) 0.60091(12) 0.24035(11) 0.0189(2) Uani 1 1 d . . . . .
HW H 0.435798 0.522818 0.253302 0.023 Uiso 1 1 calc R U . . .
C26 C 0.0835(2) 0.91576(16) 0.38360(15) 0.0379(4) Uani 1 1 d . . . . .
HX H 0.130624 0.988702 0.367317 0.057 Uiso 1 1 calc R U . . .
HY H 0.016507 0.906254 0.451145 0.057 Uiso 1 1 calc R U . . .
HZ H 0.032332 0.924179 0.326578 0.057 Uiso 1 1 calc R U . . .
C27 C 0.22375(18) 0.74702(17) 0.49683(13) 0.0324(3) Uani 1 1 d . . . . .
H0AA H 0.179619 0.671223 0.527465 0.049 Uiso 1 1 calc R U . . .
H1AA H 0.188567 0.799727 0.543176 0.049 Uiso 1 1 calc R U . . .
H2AA H 0.326753 0.728111 0.490451 0.049 Uiso 1 1 calc R U . . .
N1 N 0.26805(15) 0.10806(14) -0.13451(11) 0.0311(3) Uani 1 1 d . . . . .
N2 N 0.21641(13) 0.27310(11) 0.28754(9) 0.0218(2) Uani 1 1 d . . . . .
N3 N 0.15526(14) 0.29688(11) 0.38522(10) 0.0235(2) Uani 1 1 d . . . . .
N4 N 0.10639(16) 0.46429(17) 0.80565(12) 0.0376(3) Uani 1 1 d . . . . .
N5 N 0.47023(12) 0.50855(11) 0.05023(8) 0.0185(2) Uani 1 1 d . . . . .
N6 N 0.18860(14) 0.80929(12) 0.39214(10) 0.0259(3) Uani 1 1 d . . . . .
N10 N 0.67607(14) 0.20472(13) 0.26592(10) 0.0278(3) Uani 1 1 d . . . . .
O11 O 0.59941(13) 0.28236(12) 0.30824(10) 0.0364(3) Uani 1 1 d . . . . .
O12 O 0.64496(16) 0.19250(13) 0.18505(11) 0.0426(3) Uani 1 1 d . . . . .
O13 O 0.77864(14) 0.14175(14) 0.30374(11) 0.0415(3) Uani 1 1 d . . . . .
C18 C -0.03473(18) 0.46205(17) 0.86887(13) 0.0328(3) Uani 1 1 d . . . . .
H3AA H -0.104450 0.496425 0.821904 0.049 Uiso 1 1 calc R U . . .
H4AA H -0.045178 0.510489 0.918060 0.049 Uiso 1 1 calc R U . . .
H5AA H -0.050202 0.377704 0.909501 0.049 Uiso 1 1 calc R U . . .
C100 C 0.4601(5) 0.0581(4) 0.5172(3) 0.0439(9) Uani 0.5 1 d . . P A -1
H10A H 0.486329 0.141852 0.482694 0.053 Uiso 0.5 1 calc R U P A -1
H10B H 0.372794 0.062995 0.570656 0.053 Uiso 0.5 1 calc R U P A -1
CL1A Cl 0.5919(3) -0.0281(2) 0.5810(3) 0.0506(5) Uani 0.5 1 d . . P A -1
CL1B Cl 0.4235(5) 0.0036(4) 0.4208(3) 0.0907(12) Uani 0.5 1 d . . P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
AG1 N2 2.2311(12) . ?
AG1 N5 2.2600(11) . ?
AG1 O11 2.4820(13) . ?
AG1 O12 2.5996(14) . ?
C1 N1 1.447(2) . ?
C1 H 0.9800 . ?
C1 HA 0.9800 . ?
C1 HB 0.9800 . ?
C2 N1 1.452(2) . ?
C2 HC 0.9800 . ?
C2 HD 0.9800 . ?
C2 HE 0.9800 . ?
C3 N1 1.3550(19) . ?
C3 C8 1.415(2) . ?
C3 C4 1.417(2) . ?
C4 C5 1.374(2) . ?
C4 HF 0.9500 . ?
C5 C6 1.403(2) . ?
C5 HG 0.9500 . ?
C6 C7 1.400(2) . ?
C6 C9 1.4478(19) . ?
C7 C8 1.379(2) . ?
C7 HH 0.9500 . ?
C8 HI 0.9500 . ?
C9 N2 1.2924(19) . ?
C9 HJ 0.9500 . ?
C10 N3 1.2806(19) . ?
C10 C11 1.4481(19) . ?
C10 HK 0.9500 . ?
C11 C12 1.393(2) . ?
C11 C16 1.4000(19) . ?
C12 C13 1.380(2) . ?
C12 HL 0.9500 . ?
C13 C14 1.409(2) . ?
C13 HM 0.9500 . ?
C14 N4 1.3662(19) . ?
C14 C15 1.413(2) . ?
C15 C16 1.3743(19) . ?
C15 HN 0.9500 . ?
C16 HO 0.9500 . ?
C17 N4 1.453(2) . ?
C17 HP 0.9800 . ?
C17 HQ 0.9800 . ?
C17 HR 0.9800 . ?
C19 N5 1.2939(18) . ?
C19 C20 1.4418(17) . ?
C19 HS 0.9500 . ?
C20 C25 1.4014(19) . ?
C20 C21 1.4081(19) . ?
C21 C22 1.3770(19) . ?
C21 HT 0.9500 . ?
C22 C23 1.414(2) . ?
C22 HU 0.9500 . ?
C23 N6 1.3581(17) . ?
C23 C24 1.423(2) . ?
C24 C25 1.3757(18) . ?
C24 HV 0.9500 . ?
C25 HW 0.9500 . ?
C26 N6 1.452(2) . ?
C26 HX 0.9800 . ?
C26 HY 0.9800 . ?
C26 HZ 0.9800 . ?
C27 N6 1.453(2) . ?
C27 H0AA 0.9800 . ?
C27 H1AA 0.9800 . ?
C27 H2AA 0.9800 . ?
N2 N3 1.4099(16) . ?
N4 C18 1.446(2) . ?
N5 N5 1.410(2) 2_665 ?
N10 O13 1.2362(19) . ?
N10 O12 1.2536(18) . ?
N10 O11 1.2645(18) . ?
C18 H3AA 0.9800 . ?
C18 H4AA 0.9800 . ?
C18 H5AA 0.9800 . ?
C100 CL1A 1.699(5) . ?
C100 CL1B 1.747(6) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?

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 N5 134.36(4) . . ?
N2 AG1 O11 108.91(4) . . ?
N5 AG1 O11 112.48(4) . . ?
N2 AG1 O12 117.46(5) . . ?
N5 AG1 O12 103.59(4) . . ?
O11 AG1 O12 50.31(4) . . ?
N1 C1 H 109.5 . . ?
N1 C1 HA 109.5 . . ?
H C1 HA 109.5 . . ?
N1 C1 HB 109.5 . . ?
H C1 HB 109.5 . . ?
HA C1 HB 109.5 . . ?
N1 C2 HC 109.5 . . ?
N1 C2 HD 109.5 . . ?
HC C2 HD 109.5 . . ?
N1 C2 HE 109.5 . . ?
HC C2 HE 109.5 . . ?
HD C2 HE 109.5 . . ?
N1 C3 C8 121.84(13) . . ?
N1 C3 C4 121.37(13) . . ?
C8 C3 C4 116.78(13) . . ?
C5 C4 C3 121.20(13) . . ?
C5 C4 HF 119.4 . . ?
C3 C4 HF 119.4 . . ?
C4 C5 C6 121.90(13) . . ?
C4 C5 HG 119.0 . . ?
C6 C5 HG 119.0 . . ?
C7 C6 C5 116.99(13) . . ?
C7 C6 C9 119.51(13) . . ?
C5 C6 C9 123.49(13) . . ?
C8 C7 C6 121.93(14) . . ?
C8 C7 HH 119.0 . . ?
C6 C7 HH 119.0 . . ?
C7 C8 C3 121.05(13) . . ?
C7 C8 HI 119.5 . . ?
C3 C8 HI 119.5 . . ?
N2 C9 C6 123.45(13) . . ?
N2 C9 HJ 118.3 . . ?
C6 C9 HJ 118.3 . . ?
N3 C10 C11 123.40(13) . . ?
N3 C10 HK 118.3 . . ?
C11 C10 HK 118.3 . . ?
C12 C11 C16 117.28(13) . . ?
C12 C11 C10 119.91(13) . . ?
C16 C11 C10 122.79(13) . . ?
C13 C12 C11 121.97(14) . . ?
C13 C12 HL 119.0 . . ?
C11 C12 HL 119.0 . . ?
C12 C13 C14 120.83(14) . . ?
C12 C13 HM 119.6 . . ?
C14 C13 HM 119.6 . . ?
N4 C14 C13 121.57(14) . . ?
N4 C14 C15 121.31(13) . . ?
C13 C14 C15 117.11(13) . . ?
C16 C15 C14 121.16(13) . . ?
C16 C15 HN 119.4 . . ?
C14 C15 HN 119.4 . . ?
C15 C16 C11 121.64(13) . . ?
C15 C16 HO 119.2 . . ?
C11 C16 HO 119.2 . . ?
N4 C17 HP 109.5 . . ?
N4 C17 HQ 109.5 . . ?
HP C17 HQ 109.5 . . ?
N4 C17 HR 109.5 . . ?
HP C17 HR 109.5 . . ?
HQ C17 HR 109.5 . . ?
N5 C19 C20 124.99(12) . . ?
N5 C19 HS 117.5 . . ?
C20 C19 HS 117.5 . . ?
C25 C20 C21 117.12(12) . . ?
C25 C20 C19 124.17(12) . . ?
C21 C20 C19 118.67(12) . . ?
C22 C21 C20 122.00(13) . . ?
C22 C21 HT 119.0 . . ?
C20 C21 HT 119.0 . . ?
C21 C22 C23 120.75(13) . . ?
C21 C22 HU 119.6 . . ?
C23 C22 HU 119.6 . . ?
N6 C23 C22 122.47(13) . . ?
N6 C23 C24 120.20(13) . . ?
C22 C23 C24 117.33(12) . . ?
C25 C24 C23 120.83(13) . . ?
C25 C24 HV 119.6 . . ?
C23 C24 HV 119.6 . . ?
C24 C25 C20 121.93(13) . . ?
C24 C25 HW 119.0 . . ?
C20 C25 HW 119.0 . . ?
N6 C26 HX 109.5 . . ?
N6 C26 HY 109.5 . . ?
HX C26 HY 109.5 . . ?
N6 C26 HZ 109.5 . . ?
HX C26 HZ 109.5 . . ?
HY C26 HZ 109.5 . . ?
N6 C27 H0AA 109.5 . . ?
N6 C27 H1AA 109.5 . . ?
H0AA C27 H1AA 109.5 . . ?
N6 C27 H2AA 109.5 . . ?
H0AA C27 H2AA 109.5 . . ?
H1AA C27 H2AA 109.5 . . ?
C3 N1 C1 121.47(13) . . ?
C3 N1 C2 121.29(14) . . ?
C1 N1 C2 117.18(13) . . ?
C9 N2 N3 112.73(12) . . ?
C9 N2 AG1 125.23(10) . . ?
N3 N2 AG1 120.38(9) . . ?
C10 N3 N2 112.92(12) . . ?
C14 N4 C18 121.37(14) . . ?
C14 N4 C17 120.36(14) . . ?
C18 N4 C17 116.66(14) . . ?
C19 N5 N5 113.46(14) . 2_665 ?
C19 N5 AG1 124.07(9) . . ?
N5 N5 AG1 120.26(11) 2_665 . ?
C23 N6 C26 121.86(14) . . ?
C23 N6 C27 121.16(13) . . ?
C26 N6 C27 116.83(13) . . ?
O13 N10 O12 120.75(14) . . ?
O13 N10 O11 120.86(14) . . ?
O12 N10 O11 118.38(14) . . ?
N10 O11 AG1 98.24(9) . . ?
N10 O12 AG1 92.90(10) . . ?
N4 C18 H3AA 109.5 . . ?
N4 C18 H4AA 109.5 . . ?
H3AA C18 H4AA 109.5 . . ?
N4 C18 H5AA 109.5 . . ?
H3AA C18 H5AA 109.5 . . ?
H4AA C18 H5AA 109.5 . . ?
CL1A C100 CL1B 114.5(3) . . ?
CL1A C100 H10A 108.6 . . ?
CL1B C100 H10A 108.6 . . ?
CL1A C100 H10B 108.6 . . ?
CL1B C100 H10B 108.6 . . ?
H10A C100 H10B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 178.39(14) . . . . ?
C8 C3 C4 C5 -2.7(2) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C4 C5 C6 C7 3.5(2) . . . . ?
C4 C5 C6 C9 -177.74(14) . . . . ?
C5 C6 C7 C8 -3.3(2) . . . . ?
C9 C6 C7 C8 177.92(14) . . . . ?
C6 C7 C8 C3 0.1(2) . . . . ?
N1 C3 C8 C7 -178.17(15) . . . . ?
C4 C3 C8 C7 2.9(2) . . . . ?
C7 C6 C9 N2 -162.73(14) . . . . ?
C5 C6 C9 N2 18.5(2) . . . . ?
N3 C10 C11 C12 176.26(14) . . . . ?
N3 C10 C11 C16 -5.4(2) . . . . ?
C16 C11 C12 C13 0.0(2) . . . . ?
C10 C11 C12 C13 178.44(15) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 N4 -178.82(17) . . . . ?
C12 C13 C14 C15 0.7(2) . . . . ?
N4 C14 C15 C16 178.69(15) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C14 C15 C16 C11 0.6(2) . . . . ?
C12 C11 C16 C15 -0.1(2) . . . . ?
C10 C11 C16 C15 -178.52(14) . . . . ?
N5 C19 C20 C25 15.4(2) . . . . ?
N5 C19 C20 C21 -167.14(13) . . . . ?
C25 C20 C21 C22 -1.9(2) . . . . ?
C19 C20 C21 C22 -179.56(13) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C21 C22 C23 N6 -179.52(13) . . . . ?
C21 C22 C23 C24 1.1(2) . . . . ?
N6 C23 C24 C25 179.02(13) . . . . ?
C22 C23 C24 C25 -1.55(19) . . . . ?
C23 C24 C25 C20 0.3(2) . . . . ?
C21 C20 C25 C24 1.43(19) . . . . ?
C19 C20 C25 C24 178.92(13) . . . . ?
C8 C3 N1 C1 174.07(15) . . . . ?
C4 C3 N1 C1 -7.0(2) . . . . ?
C8 C3 N1 C2 -2.8(2) . . . . ?
C4 C3 N1 C2 176.06(15) . . . . ?
C6 C9 N2 N3 -178.00(13) . . . . ?
C6 C9 N2 AG1 16.7(2) . . . . ?
C11 C10 N3 N2 177.12(12) . . . . ?
C9 N2 N3 C10 170.95(13) . . . . ?
AG1 N2 N3 C10 -22.98(16) . . . . ?
C13 C14 N4 C18 -169.38(17) . . . . ?
C15 C14 N4 C18 11.1(3) . . . . ?
C13 C14 N4 C17 -4.3(3) . . . . ?
C15 C14 N4 C17 176.12(17) . . . . ?
C20 C19 N5 N5 -175.40(13) . . . 2_665 ?
C20 C19 N5 AG1 21.52(19) . . . . ?
C22 C23 N6 C26 12.4(2) . . . . ?
C24 C23 N6 C26 -168.18(15) . . . . ?
C22 C23 N6 C27 -172.25(14) . . . . ?
C24 C23 N6 C27 7.2(2) . . . . ?
O13 N10 O11 AG1 -175.28(13) . . . . ?
O12 N10 O11 AG1 4.23(15) . . . . ?
O13 N10 O12 AG1 175.51(13) . . . . ?
O11 N10 O12 AG1 -4.00(15) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_compound_LL
_database_code_depnum_ccdc_archive 'CCDC 1421163'





_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H22 N4'
_chemical_formula_sum            'C18 H22 N4'
_chemical_formula_weight         294.39

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'
N N 0.0061 0.0033 '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                   5.9874(4)
_cell_length_b                   7.3745(6)
_cell_length_c                   18.9986(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.499(5)
_cell_angle_gamma                90
_cell_volume                     838.83(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3565
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      25.51

_exptl_crystal_description       rectangular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14229
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.498
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2074
_reflns_number_gt                1320
_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 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Mercury CSD 2.0 (C. F. Macrae, et al J. Appl. Cryst., 41, 466-470, 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0771P)²+0.0892P] 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     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2074
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.6388(3) 0.4898(3) 0.09004(9) 0.0965(6) Uani 1 1 d . . . . .
H1A H 0.589834 0.371026 0.103737 0.145 Uiso 1 1 calc R U . . .
H1B H 0.700886 0.484489 0.043673 0.145 Uiso 1 1 calc R U . . .
H1C H 0.513994 0.571511 0.090053 0.145 Uiso 1 1 calc R U . . .
C2 C 0.9966(3) 0.6365(3) 0.10784(11) 0.1044(7) Uani 1 1 d . . . . .
H2A H 1.129400 0.575598 0.123772 0.157 Uiso 1 1 calc R U . . .
H2B H 1.002915 0.761670 0.121593 0.157 Uiso 1 1 calc R U . . .
H2C H 0.985777 0.628373 0.057495 0.157 Uiso 1 1 calc R U . . .
C3 C 0.7703(2) 0.55407(17) 0.21010(8) 0.0604(4) Uani 1 1 d . . . . .
C4 C 0.5770(2) 0.47791(19) 0.23992(8) 0.0655(4) Uani 1 1 d . . . . .
H4 H 0.469628 0.426092 0.210530 0.079 Uiso 1 1 calc R U . . .
C5 C 0.5437(2) 0.47838(19) 0.31096(8) 0.0664(4) Uani 1 1 d . . . . .
H5 H 0.413553 0.427623 0.328678 0.080 Uiso 1 1 calc R U . . .
C6 C 0.7001(2) 0.55323(18) 0.35779(8) 0.0660(4) Uani 1 1 d . . . . .
C7 C 0.8917(2) 0.6274(2) 0.32816(9) 0.0762(5) Uani 1 1 d . . . . .
H7 H 0.999535 0.677578 0.357811 0.091 Uiso 1 1 calc R U . . .
C8 C 0.9271(2) 0.6293(2) 0.25706(10) 0.0743(5) Uani 1 1 d . . . . .
H8 H 1.056950 0.681110 0.239628 0.089 Uiso 1 1 calc R U . . .
C9 C 0.6702(3) 0.5530(2) 0.43291(9) 0.0759(5) Uani 1 1 d . . . . .
H9 H 0.784578 0.599171 0.461057 0.091 Uiso 1 1 calc R U . . .
N1 N 0.80497(19) 0.55270(19) 0.13868(7) 0.0747(4) Uani 1 1 d . . . . .
N2 N 0.4945(3) 0.49262(19) 0.46319(7) 0.0813(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
C1 N1 1.430(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.433(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N1 1.3745(19) . ?
C3 C8 1.404(2) . ?
C3 C4 1.4095(19) . ?
C4 C5 1.366(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(2) . ?
C6 C9 1.440(2) . ?
C7 C8 1.369(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N2 1.283(2) . ?
C9 H9 0.9300 . ?
N2 N2 1.404(3) 3_666 ?

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 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C8 121.62(13) . . ?
N1 C3 C4 121.70(13) . . ?
C8 C3 C4 116.67(15) . . ?
C5 C4 C3 121.57(13) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 121.76(13) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 116.52(15) . . ?
C7 C6 C9 120.71(14) . . ?
C5 C6 C9 122.76(14) . . ?
C8 C7 C6 122.51(14) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C3 120.97(14) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
N2 C9 C6 123.67(15) . . ?
N2 C9 H9 118.2 . . ?
C6 C9 H9 118.2 . . ?
C3 N1 C1 122.02(13) . . ?
C3 N1 C2 121.94(13) . . ?
C1 N1 C2 115.53(14) . . ?
C9 N2 N2 112.83(18) . 3_666 ?

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
N1 C3 C4 C5 179.56(13) . . . . ?
C8 C3 C4 C5 0.4(2) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C4 C5 C6 C7 0.1(2) . . . . ?
C4 C5 C6 C9 -179.08(13) . . . . ?
C5 C6 C7 C8 0.4(2) . . . . ?
C9 C6 C7 C8 179.58(14) . . . . ?
C6 C7 C8 C3 -0.5(2) . . . . ?
N1 C3 C8 C7 -179.09(13) . . . . ?
C4 C3 C8 C7 0.1(2) . . . . ?
C7 C6 C9 N2 177.47(15) . . . . ?
C5 C6 C9 N2 -3.4(2) . . . . ?
C8 C3 N1 C1 -174.88(16) . . . . ?
C4 C3 N1 C1 6.0(2) . . . . ?
C8 C3 N1 C2 -3.5(2) . . . . ?
C4 C3 N1 C2 177.37(15) . . . . ?
C6 C9 N2 N2 -179.97(15) . . . 3_666 ?

_refine_diff_density_max         0.165
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.025

####################################################################### 
# 
# 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_compoound_Ag_A10
_database_code_depnum_ccdc_archive 'CCDC 1440593'



_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H38 Ag N7 O3'
_chemical_formula_sum            'C40 H38 Ag N7 O3'
_chemical_formula_weight         772.64

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   18.5211(5)
_cell_length_b                   14.6350(5)
_cell_length_c                   13.6223(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.121(2)
_cell_angle_gamma                90
_cell_volume                     3444.36(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    428
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.636
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22310
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         29.198
_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             4655
_reflns_number_gt                3610
_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_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Mercury CSD 2.0 (C. F. Macrae, et al J. Appl. Cryst., 41, 466-470, 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0556P)²+2.5401P] 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         4655
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.500000 0.02727(2) 0.250000 0.03711(10) Uani 1 2 d S T P . .
O11 O 0.55389(12) -0.13373(15) 0.31772(16) 0.0483(5) Uani 1 1 d . . . . .
O12 O 0.500000 -0.2610(2) 0.250000 0.0550(8) Uani 1 2 d S T P . .
N10 N 0.500000 -0.1769(2) 0.250000 0.0366(7) Uani 1 2 d S T P . .
N1 N 0.81789(13) 0.16573(16) 0.62145(17) 0.0395(5) Uani 1 1 d . . . . .
N2 N 0.45518(11) 0.07397(15) 0.37147(16) 0.0322(4) Uani 1 1 d . . . . .
N3 N 0.37527(12) 0.07787(16) 0.35135(17) 0.0360(5) Uani 1 1 d . . . . .
C1 C 0.85212(17) 0.2380(2) 0.6959(2) 0.0452(6) Uani 1 1 d . . . . .
H1A H 0.829531 0.296762 0.665499 0.068 Uiso 1 1 calc R U . . .
H1B H 0.908126 0.239374 0.711998 0.068 Uiso 1 1 calc R U . . .
H1C H 0.841936 0.227010 0.760672 0.068 Uiso 1 1 calc R U . . .
C2 C 0.86829(16) 0.1125(2) 0.5826(2) 0.0443(6) Uani 1 1 d . . . . .
H2A H 0.862630 0.047405 0.595284 0.066 Uiso 1 1 calc R U . . .
H2B H 0.922160 0.131055 0.619484 0.066 Uiso 1 1 calc R U . . .
H2C H 0.854065 0.123045 0.506948 0.066 Uiso 1 1 calc R U . . .
C3 C 0.73986(14) 0.15162(18) 0.58306(18) 0.0319(5) Uani 1 1 d . . . . .
C4 C 0.70623(14) 0.08099(17) 0.51035(18) 0.0325(5) Uani 1 1 d . . . . .
H4 H 0.738558 0.041918 0.488505 0.039 Uiso 1 1 calc R U . . .
C5 C 0.62755(14) 0.06785(18) 0.47069(18) 0.0317(5) Uani 1 1 d . . . . .
H5 H 0.606530 0.019510 0.422234 0.038 Uiso 1 1 calc R U . . .
C6 C 0.57744(14) 0.12426(17) 0.50013(18) 0.0313(5) Uani 1 1 d . . . . .
C7 C 0.61142(15) 0.19094(19) 0.57623(19) 0.0361(5) Uani 1 1 d . . . . .
H7 H 0.579115 0.227543 0.600874 0.043 Uiso 1 1 calc R U . . .
C8 C 0.68989(16) 0.20531(18) 0.61655(19) 0.0364(5) Uani 1 1 d . . . . .
H8 H 0.710732 0.251892 0.667512 0.044 Uiso 1 1 calc R U . . .
C9 C 0.49435(15) 0.11603(17) 0.45752(19) 0.0334(5) Uani 1 1 d . . . . .
H9 H 0.466194 0.143716 0.495725 0.040 Uiso 1 1 calc R U . . .
C10 C 0.33480(15) 0.02402(18) 0.27998(19) 0.0338(5) Uani 1 1 d . . . . .
H10 H 0.359310 -0.016923 0.247697 0.041 Uiso 1 1 calc R U . . .
C11 C 0.24948(14) 0.02468(19) 0.24675(19) 0.0345(5) Uani 1 1 d . . . . .
C12 C 0.20265(14) -0.03791(19) 0.1702(2) 0.0350(6) Uani 1 1 d . . . . .
C13 C 0.23263(15) -0.1063(2) 0.1212(2) 0.0399(6) Uani 1 1 d . . . . .
H13 H 0.287049 -0.113282 0.141275 0.048 Uiso 1 1 calc R U . . .
C14 C 0.18410(17) -0.1621(2) 0.0454(2) 0.0469(7) Uani 1 1 d . . . . .
H14 H 0.205324 -0.207173 0.013517 0.056 Uiso 1 1 calc R U . . .
C15 C 0.10303(17) -0.1537(2) 0.0139(2) 0.0524(8) Uani 1 1 d . . . . .
H15 H 0.070034 -0.191945 -0.039915 0.063 Uiso 1 1 calc R U . . .
C16 C 0.07254(16) -0.0911(2) 0.0605(2) 0.0501(8) Uani 1 1 d . . . . .
H16 H 0.017902 -0.087214 0.040334 0.060 Uiso 1 1 calc R U . . .
C17 C 0.11998(14) -0.0313(2) 0.1385(2) 0.0384(6) Uani 1 1 d . . . . .
C18 C 0.08787(16) 0.0363(2) 0.1851(2) 0.0507(8) Uani 1 1 d . . . . .
H18 H 0.033249 0.040611 0.164978 0.061 Uiso 1 1 calc R U . . .
C19 C 0.13412(16) 0.0955(2) 0.2586(2) 0.0478(7) Uani 1 1 d . . . . .
H19 H 0.111907 0.141001 0.288731 0.057 Uiso 1 1 calc R U . . .
C20 C 0.21487(16) 0.0884(2) 0.2889(2) 0.0427(6) Uani 1 1 d . . . . .
H20 H 0.246675 0.129305 0.340647 0.051 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 2.210(2) 2_655 ?
AG1 N2 2.210(2) . ?
AG1 O11 2.595(2) . ?
AG1 O11 2.595(2) 2_655 ?
O11 N10 1.258(3) . ?
O12 N10 1.231(4) . ?
N10 O11 1.258(3) 2_655 ?
N1 C3 1.364(3) . ?
N1 C1 1.445(4) . ?
N1 C2 1.454(3) . ?
N2 C9 1.291(3) . ?
N2 N3 1.406(3) . ?
N3 C10 1.266(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.409(3) . ?
C3 C4 1.412(4) . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(4) . ?
C6 C9 1.441(3) . ?
C7 C8 1.372(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.479(3) . ?
C10 H10 0.9500 . ?
C11 C20 1.370(4) . ?
C11 C12 1.423(4) . ?
C12 C13 1.423(4) . ?
C12 C17 1.436(3) . ?
C13 C14 1.368(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.347(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.412(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(4) . ?
C18 C19 1.366(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 AG1 N2 143.97(11) 2_655 . ?
N2 AG1 O11 110.29(7) 2_655 . ?
N2 AG1 O11 102.40(7) . . ?
N2 AG1 O11 102.40(7) 2_655 2_655 ?
N2 AG1 O11 110.29(7) . 2_655 ?
O11 AG1 O11 49.57(9) . 2_655 ?
N10 O11 AG1 95.37(18) . . ?
O12 N10 O11 120.15(17) . 2_655 ?
O12 N10 O11 120.15(17) . . ?
O11 N10 O11 119.7(3) 2_655 . ?
C3 N1 C1 121.1(2) . . ?
C3 N1 C2 120.7(2) . . ?
C1 N1 C2 118.1(2) . . ?
C9 N2 N3 111.4(2) . . ?
C9 N2 AG1 125.99(16) . . ?
N3 N2 AG1 121.31(15) . . ?
C10 N3 N2 114.5(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C8 121.3(2) . . ?
N1 C3 C4 121.2(2) . . ?
C8 C3 C4 117.4(2) . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 117.1(2) . . ?
C7 C6 C9 119.2(2) . . ?
C5 C6 C9 123.8(2) . . ?
C8 C7 C6 122.2(2) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C3 120.6(2) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
N2 C9 C6 125.1(2) . . ?
N2 C9 H9 117.5 . . ?
C6 C9 H9 117.5 . . ?
N3 C10 C11 120.2(2) . . ?
N3 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C20 C11 C12 119.4(2) . . ?
C20 C11 C10 119.1(3) . . ?
C12 C11 C10 121.5(2) . . ?
C13 C12 C11 124.0(2) . . ?
C13 C12 C17 117.4(2) . . ?
C11 C12 C17 118.7(2) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 C12 119.5(3) . . ?
C18 C17 C12 119.0(3) . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C11 C20 C19 122.5(3) . . ?
C11 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
AG1 O11 N10 O12 180.0 . . . . ?
AG1 O11 N10 O11 0.002(1) . . . 2_655 ?
C9 N2 N3 C10 -167.2(2) . . . . ?
AG1 N2 N3 C10 25.0(3) . . . . ?
C1 N1 C3 C8 -1.7(4) . . . . ?
C2 N1 C3 C8 -177.2(2) . . . . ?
C1 N1 C3 C4 -180.0(2) . . . . ?
C2 N1 C3 C4 4.5(4) . . . . ?
N1 C3 C4 C5 -179.0(2) . . . . ?
C8 C3 C4 C5 2.7(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C7 -3.7(3) . . . . ?
C4 C5 C6 C9 177.2(2) . . . . ?
C5 C6 C7 C8 3.9(4) . . . . ?
C9 C6 C7 C8 -176.9(2) . . . . ?
C6 C7 C8 C3 -0.9(4) . . . . ?
N1 C3 C8 C7 179.2(2) . . . . ?
C4 C3 C8 C7 -2.5(4) . . . . ?
N3 N2 C9 C6 179.9(2) . . . . ?
AG1 N2 C9 C6 -13.0(4) . . . . ?
C7 C6 C9 N2 162.6(2) . . . . ?
C5 C6 C9 N2 -18.2(4) . . . . ?
N2 N3 C10 C11 -176.6(2) . . . . ?
N3 C10 C11 C20 4.5(4) . . . . ?
N3 C10 C11 C12 -177.0(2) . . . . ?
C20 C11 C12 C13 179.6(2) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C20 C11 C12 C17 0.9(3) . . . . ?
C10 C11 C12 C17 -177.6(2) . . . . ?
C11 C12 C13 C14 -177.6(2) . . . . ?
C17 C12 C13 C14 1.2(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
C15 C16 C17 C18 178.0(3) . . . . ?
C15 C16 C17 C12 -0.9(4) . . . . ?
C13 C12 C17 C16 -0.7(3) . . . . ?
C11 C12 C17 C16 178.2(2) . . . . ?
C13 C12 C17 C18 -179.6(2) . . . . ?
C11 C12 C17 C18 -0.8(3) . . . . ?
C16 C17 C18 C19 -178.3(3) . . . . ?
C12 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C12 C11 C20 C19 -0.9(4) . . . . ?
C10 C11 C20 C19 177.7(2) . . . . ?
C18 C19 C20 C11 0.8(4) . . . . ?

_refine_diff_density_max         1.130
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1463818'
_audit_update_record             
;
2016-10-17 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21.50 Ag N4 O3.25'
_chemical_formula_sum            'C24 H21.50 Ag N4 O3.25'
_chemical_formula_weight         525.82

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      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                   7.4252(3)
_cell_length_b                   26.3990(7)
_cell_length_c                   10.871(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.611(2)
_cell_angle_gamma                90
_cell_volume                     2094.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1888
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      28.01

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             1066
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.999
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7552
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39403
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.543
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5190
_reflns_number_gt                4320
_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 APEX2'
_computing_data_reduction        ?
_computing_structure_solution    'SIR-2008 (Burla, 2007)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'Wingx 2014.1 routine (Farrugia,2012)'
_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)+(0.0319P)²+3.7766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5190
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.006
_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
C25 C 1.4562(4) 1.31078(12) 0.8830(3) 0.0221(6) Uani 1 1 d . . . . .
AG1 Ag 1.17158(4) 1.26987(2) 0.37281(2) 0.02723(8) Uani 1 1 d . . . . .
N2 N 1.2030(3) 1.25960(9) 0.6745(2) 0.0204(5) Uani 1 1 d . . . . .
N3 N 1.1345(3) 1.23523(9) 0.5599(2) 0.0201(5) Uani 1 1 d . . . . .
O11 O 0.9151(4) 1.33490(11) 0.3728(3) 0.0461(7) Uani 1 1 d . . . . .
O12 O 1.1897(5) 1.36282(13) 0.3654(3) 0.0339(10) Uani 0.743(7) 1 d . . P A 1
N10 N 1.0225(8) 1.37260(16) 0.3657(4) 0.0327(11) Uani 0.743(7) 1 d . . P A 1
O13 O 0.9736(6) 1.41451(12) 0.3596(3) 0.0711(10) Uani 1 1 d . . . . .
O14 O 0.724(2) 1.3929(4) 0.3314(10) 0.054(4) Uani 0.257(7) 1 d . . P A 2
N10a N 0.884(4) 1.3765(5) 0.3525(11) 0.050(5) Uani 0.257(7) 1 d . . P A 2
O1W O 1.344(2) 1.3542(4) 0.3884(11) 0.058(4) Uani 0.25 1 d . . P A 2
H1W1 H 1.290237 1.389099 0.379991 0.069 Uiso 0.25 1 d R U P A 2
H1W2 H 1.409623 1.354367 0.319134 0.069 Uiso 0.25 1 d R U P A 2
C1 C 0.7287(6) 0.99786(15) 0.2412(4) 0.0492(11) Uani 1 1 d . . . . .
H1A H 0.848047 0.985039 0.283275 0.074 Uiso 1 1 calc R U . . .
H1B H 0.687174 0.978512 0.164272 0.074 Uiso 1 1 calc R U . . .
H1C H 0.639546 0.994196 0.296839 0.074 Uiso 1 1 calc R U . . .
C2 C 0.6779(6) 1.06699(18) 0.0828(4) 0.0499(11) Uani 1 1 d . . . . .
H2A H 0.579017 1.091668 0.081510 0.075 Uiso 1 1 calc R U . . .
H2B H 0.631276 1.037538 0.031852 0.075 Uiso 1 1 calc R U . . .
H2C H 0.777961 1.082593 0.048677 0.075 Uiso 1 1 calc R U . . .
N1 N 0.7453(4) 1.05096(12) 0.2104(3) 0.0390(7) Uani 1 1 d . . . . .
C3 C 0.8226(4) 1.08509(13) 0.2991(3) 0.0286(7) Uani 1 1 d . . . . .
C4 C 0.8866(4) 1.07054(12) 0.4239(3) 0.0284(7) Uani 1 1 d . . . . .
H4 H 0.873554 1.036386 0.448381 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9677(4) 1.10526(12) 0.5108(3) 0.0253(6) Uani 1 1 d . . . . .
H5 H 1.009247 1.094563 0.594688 0.030 Uiso 1 1 calc R U . . .
C6 C 0.9912(4) 1.15619(11) 0.4793(3) 0.0214(6) Uani 1 1 d . . . . .
C7 C 0.9205(4) 1.17070(12) 0.3560(3) 0.0246(6) Uani 1 1 d . . . . .
H7 H 0.929054 1.205150 0.332494 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8393(4) 1.13634(13) 0.2682(3) 0.0288(7) Uani 1 1 d . . . . .
H8 H 0.793562 1.147412 0.185147 0.035 Uiso 1 1 calc R U . . .
C9 C 1.0779(4) 1.18988(11) 0.5762(3) 0.0200(6) Uani 1 1 d . . . . .
H9 H 1.095089 1.177714 0.659787 0.024 Uiso 1 1 calc R U . . .
C11 C 1.2769(4) 1.30305(11) 0.6647(3) 0.0211(6) Uani 1 1 d . . . . .
H11 H 1.282301 1.315844 0.583821 0.025 Uiso 1 1 calc R U . . .
C12 C 1.3532(4) 1.33348(11) 0.7749(3) 0.0199(6) Uani 1 1 d . . . . .
C13 C 1.3146(4) 1.38613(11) 0.7726(3) 0.0207(6) Uani 1 1 d . . . . .
C14 C 1.2191(4) 1.41168(12) 0.6646(3) 0.0255(6) Uani 1 1 d . . . . .
H14 H 1.178895 1.393125 0.589715 0.031 Uiso 1 1 calc R U . . .
C15 C 1.1844(5) 1.46241(12) 0.6671(3) 0.0314(7) Uani 1 1 d . . . . .
H15 H 1.124918 1.478904 0.592980 0.038 Uiso 1 1 calc R U . . .
C16 C 1.2357(5) 1.49074(13) 0.7782(4) 0.0363(8) Uani 1 1 d . . . . .
H16 H 1.209314 1.525934 0.779036 0.044 Uiso 1 1 calc R U . . .
C17 C 1.3225(5) 1.46760(13) 0.8833(4) 0.0330(8) Uani 1 1 d . . . . .
H17 H 1.354153 1.486732 0.958198 0.040 Uiso 1 1 calc R U . . .
C18 C 1.3676(4) 1.41509(12) 0.8845(3) 0.0240(6) Uani 1 1 d . . . . .
C19 C 1.4583(4) 1.39150(13) 0.9927(3) 0.0282(7) Uani 1 1 d . . . . .
H19 H 1.487551 1.410679 1.067638 0.034 Uiso 1 1 calc R U . . .
C20 C 1.5072(4) 1.34074(13) 0.9942(3) 0.0257(7) Uani 1 1 d . . . . .
C21 C 1.6108(5) 1.31754(16) 1.1044(3) 0.0357(8) Uani 1 1 d . . . . .
H21 H 1.640447 1.336662 1.179418 0.043 Uiso 1 1 calc R U . . .
C22 C 1.6668(5) 1.26885(16) 1.1028(3) 0.0394(9) Uani 1 1 d . . . . .
H22 H 1.733746 1.254012 1.176940 0.047 Uiso 1 1 calc R U . . .
C23 C 1.6270(5) 1.24008(14) 0.9928(3) 0.0351(8) Uani 1 1 d . . . . .
H23 H 1.670786 1.206250 0.993243 0.042 Uiso 1 1 calc R U . . .
C24 C 1.5281(5) 1.25917(13) 0.8862(4) 0.0330(8) Uani 1 1 d . . . . .
H24 H 1.505056 1.238913 0.812799 0.040 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
C25 C12 1.412(4) . ?
C25 C20 1.436(4) . ?
C25 C24 1.461(4) . ?
AG1 N3 2.292(2) . ?
AG1 N2 2.344(2) 4_585 ?
AG1 O12 2.460(3) . ?
AG1 O1W 2.556(11) . ?
AG1 O11 2.564(3) . ?
N2 C11 1.284(4) . ?
N2 N3 1.411(3) . ?
N2 AG1 2.344(2) 4_586 ?
N3 C9 1.292(4) . ?
O11 N10a 1.137(16) . ?
O11 N10 1.286(6) . ?
O12 N10 1.269(7) . ?
N10 O13 1.162(5) . ?
O13 N10a 1.199(14) . ?
O14 N10a 1.24(3) . ?
O1W H1W1 1.0015 . ?
O1W H1W2 0.9711 . ?
C1 N1 1.452(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.449(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1 C3 1.366(4) . ?
C3 C8 1.405(5) . ?
C3 C4 1.406(5) . ?
C4 C5 1.373(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(4) . ?
C6 C9 1.437(4) . ?
C7 C8 1.373(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.467(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.419(4) . ?
C13 C14 1.425(4) . ?
C13 C18 1.429(4) . ?
C14 C15 1.365(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.350(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.426(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(5) . ?
C19 C20 1.388(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.436(5) . ?
C21 C22 1.352(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.350(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

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
C12 C25 C20 119.0(3) . . ?
C12 C25 C24 123.7(3) . . ?
C20 C25 C24 117.1(3) . . ?
N3 AG1 N2 137.07(8) . 4_585 ?
N3 AG1 O12 116.32(10) . . ?
N2 AG1 O12 106.61(9) 4_585 . ?
N3 AG1 O1W 115.4(3) . . ?
N2 AG1 O1W 102.5(3) 4_585 . ?
N3 AG1 O11 93.24(9) . . ?
N2 AG1 O11 114.97(9) 4_585 . ?
O12 AG1 O11 51.48(11) . . ?
O1W AG1 O11 77.2(4) . . ?
C11 N2 N3 115.1(2) . . ?
C11 N2 AG1 119.27(19) . 4_586 ?
N3 N2 AG1 125.45(17) . 4_586 ?
C9 N3 N2 112.0(2) . . ?
C9 N3 AG1 125.95(19) . . ?
N2 N3 AG1 121.24(17) . . ?
N10a O11 AG1 140.6(13) . . ?
N10 O11 AG1 92.8(3) . . ?
N10 O12 AG1 98.2(3) . . ?
O13 N10 O12 119.2(5) . . ?
O13 N10 O11 123.4(5) . . ?
O12 N10 O11 117.4(4) . . ?
O11 N10a O13 135(2) . . ?
O11 N10a O14 121.7(16) . . ?
O13 N10a O14 102.9(15) . . ?
AG1 O1W H1W1 127.7 . . ?
AG1 O1W H1W2 105.7 . . ?
H1W1 O1W H1W2 99.9 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 N1 C2 120.6(3) . . ?
C3 N1 C1 121.1(3) . . ?
C2 N1 C1 118.3(3) . . ?
N1 C3 C8 120.7(3) . . ?
N1 C3 C4 121.6(3) . . ?
C8 C3 C4 117.7(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 117.0(3) . . ?
C7 C6 C9 124.8(3) . . ?
C5 C6 C9 118.1(3) . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C3 121.1(3) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
N3 C9 C6 125.9(3) . . ?
N3 C9 H9 117.1 . . ?
C6 C9 H9 117.1 . . ?
N2 C11 C12 121.9(3) . . ?
N2 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C25 C12 C13 120.5(3) . . ?
C25 C12 C11 121.1(3) . . ?
C13 C12 C11 118.4(3) . . ?
C12 C13 C14 123.2(3) . . ?
C12 C13 C18 119.1(3) . . ?
C14 C13 C18 117.7(3) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 C13 119.7(3) . . ?
C17 C18 C13 119.0(3) . . ?
C20 C19 C18 121.9(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C25 119.6(3) . . ?
C19 C20 C21 121.4(3) . . ?
C25 C20 C21 119.0(3) . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 N3 C9 173.9(3) . . . . ?
AG1 N2 N3 C9 -11.0(3) 4_586 . . . ?
C11 N2 N3 AG1 3.6(3) . . . . ?
AG1 N2 N3 AG1 178.72(10) 4_586 . . . ?
AG1 O12 N10 O13 -178.1(4) . . . . ?
AG1 O12 N10 O11 1.8(4) . . . . ?
AG1 O11 N10 O13 178.2(4) . . . . ?
AG1 O11 N10 O12 -1.7(4) . . . . ?
AG1 O11 N10a O13 -30(2) . . . . ?
AG1 O11 N10a O14 160.7(9) . . . . ?
C2 N1 C3 C8 -0.3(5) . . . . ?
C1 N1 C3 C8 179.5(3) . . . . ?
C2 N1 C3 C4 179.1(3) . . . . ?
C1 N1 C3 C4 -1.0(5) . . . . ?
N1 C3 C4 C5 178.5(3) . . . . ?
C8 C3 C4 C5 -2.1(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 2.8(5) . . . . ?
C4 C5 C6 C9 -179.9(3) . . . . ?
C5 C6 C7 C8 -2.8(5) . . . . ?
C9 C6 C7 C8 -180.0(3) . . . . ?
C6 C7 C8 C3 0.5(5) . . . . ?
N1 C3 C8 C7 -178.5(3) . . . . ?
C4 C3 C8 C7 2.0(5) . . . . ?
N2 N3 C9 C6 176.3(3) . . . . ?
AG1 N3 C9 C6 -14.0(4) . . . . ?
C7 C6 C9 N3 -14.0(5) . . . . ?
C5 C6 C9 N3 168.9(3) . . . . ?
N3 N2 C11 C12 179.5(3) . . . . ?
AG1 N2 C11 C12 4.0(4) 4_586 . . . ?
C20 C25 C12 C13 5.5(4) . . . . ?
C24 C25 C12 C13 -169.2(3) . . . . ?
C20 C25 C12 C11 -171.7(3) . . . . ?
C24 C25 C12 C11 13.5(5) . . . . ?
N2 C11 C12 C25 41.3(4) . . . . ?
N2 C11 C12 C13 -136.0(3) . . . . ?
C25 C12 C13 C14 176.9(3) . . . . ?
C11 C12 C13 C14 -5.8(4) . . . . ?
C25 C12 C13 C18 -5.3(4) . . . . ?
C11 C12 C13 C18 172.0(3) . . . . ?
C12 C13 C14 C15 179.7(3) . . . . ?
C18 C13 C14 C15 1.9(5) . . . . ?
C13 C14 C15 C16 -2.6(5) . . . . ?
C14 C15 C16 C17 0.9(5) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
C16 C17 C18 C19 179.5(3) . . . . ?
C16 C17 C18 C13 -1.9(5) . . . . ?
C12 C13 C18 C19 1.0(4) . . . . ?
C14 C13 C18 C19 178.9(3) . . . . ?
C12 C13 C18 C17 -177.6(3) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
C17 C18 C19 C20 -178.3(3) . . . . ?
C13 C18 C19 C20 3.1(5) . . . . ?
C18 C19 C20 C25 -2.9(5) . . . . ?
C18 C19 C20 C21 176.1(3) . . . . ?
C12 C25 C20 C19 -1.5(4) . . . . ?
C24 C25 C20 C19 173.6(3) . . . . ?
C12 C25 C20 C21 179.6(3) . . . . ?
C24 C25 C20 C21 -5.3(4) . . . . ?
C19 C20 C21 C22 -176.2(3) . . . . ?
C25 C20 C21 C22 2.8(5) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C21 C22 C23 C24 -1.8(5) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C12 C25 C24 C23 179.4(3) . . . . ?
C20 C25 C24 C23 4.5(5) . . . . ?

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
O1W H1W1 O13 1.00 2.42 3.141(18) 128.8 .
O1W H1W2 O14 0.97 2.53 3.17(2) 123.7 1_655
C2 H2C O14 0.98 2.41 3.009(12) 118.9 4_585
C2 H2C N10a 0.98 2.64 3.50(2) 146.9 4_585
C9 H9 O12 0.95 2.46 3.398(4) 168.9 4_586
C11 H11 O12 0.95 2.65 3.567(5) 161.1 .
C11 H11 O1W 0.95 2.47 3.412(12) 171.1 .

_refine_diff_density_max         1.027
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.092

