# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_mbb248
_database_code_depnum_ccdc_archive 'CCDC 1985347'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-02-20 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 Ag N4 O3 P'
_chemical_formula_sum            'C29 H26 Ag N4 O3 P'
_chemical_formula_weight         617.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8657(3)
_cell_length_b                   11.0186(3)
_cell_length_c                   13.7663(4)
_cell_angle_alpha                67.9270(10)
_cell_angle_beta                 75.6170(10)
_cell_angle_gamma                83.3680(10)
_cell_volume                     1342.92(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8378
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0513 before and 0.0430 after correction. The Ratio of minimum to maximum transmission is 0.8590. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11320
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.125
_diffrn_reflns_theta_min         2.382
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5314
_reflns_number_total             5790
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+0.4483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C113(H113), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C212(H212), C213(H213), C214(H214), C215(H215), C216(H216), C222(H222),
 C223(H223), C224(H224), C225(H225), C226(H226), C232(H232), C233(H233),
 C234(H234), C235(H235), C236(H236)
2.b X=CH2 refined with riding coordinates:
 N13(H13A,H13B)
2.c Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.43087(2) 0.57958(2) 0.35466(2) 0.04111(6) Uani 1 1 d . . . . .
P21 P 0.35239(5) 0.80325(4) 0.32059(4) 0.03165(10) Uani 1 1 d . . . . .
O41 O 0.62829(15) 0.50830(17) 0.43283(12) 0.0568(4) Uani 1 1 d . . . . .
O42 O 0.83871(16) 0.43586(18) 0.39746(17) 0.0682(5) Uani 1 1 d . . . . .
O43 O 0.7181(2) 0.5052(2) 0.27648(14) 0.0789(6) Uani 1 1 d . . . . .
N11 N 0.35657(15) 0.43798(14) 0.28882(12) 0.0356(3) Uani 1 1 d . . . . .
N12 N 0.33187(15) 0.42501(14) 0.12387(12) 0.0332(3) Uani 1 1 d . . . . .
N13 N 0.52983(17) 0.50608(19) 0.13450(14) 0.0495(4) Uani 1 1 d . . . . .
H13A H 0.562730 0.518910 0.067514 0.059 Uiso 1 1 calc R . . . .
H13B H 0.578263 0.526228 0.170063 0.059 Uiso 1 1 calc R . . . .
N41 N 0.73035(16) 0.48153(16) 0.36852(13) 0.0394(3) Uani 1 1 d . . . . .
C111 C 0.40208(18) 0.45429(16) 0.18386(14) 0.0337(3) Uani 1 1 d . . . . .
C112 C 0.2333(2) 0.37818(17) 0.33902(14) 0.0381(4) Uani 1 1 d . . . . .
C113 C 0.1562(2) 0.34203(19) 0.28382(15) 0.0407(4) Uani 1 1 d . . . . .
H113 H 0.072207 0.299130 0.319259 0.049 Uiso 1 1 calc R . . . .
C114 C 0.20637(17) 0.37083(16) 0.17458(14) 0.0325(3) Uani 1 1 d . . . . .
C115 C 0.12374(17) 0.34419(15) 0.10916(14) 0.0324(3) Uani 1 1 d . . . . .
C116 C -0.02196(19) 0.35609(17) 0.13379(16) 0.0397(4) Uani 1 1 d . . . . .
H116 H -0.067667 0.375508 0.194164 0.048 Uiso 1 1 calc R . . . .
C117 C -0.0983(2) 0.33901(19) 0.06841(18) 0.0463(5) Uani 1 1 d . . . . .
H117 H -0.195448 0.347165 0.085083 0.056 Uiso 1 1 calc R . . . .
C118 C -0.0321(2) 0.31004(19) -0.02118(17) 0.0465(5) Uani 1 1 d . . . . .
H118 H -0.084187 0.300432 -0.065545 0.056 Uiso 1 1 calc R . . . .
C119 C 0.1116(2) 0.29535(19) -0.04481(16) 0.0425(4) Uani 1 1 d . . . . .
H119 H 0.156349 0.274005 -0.104426 0.051 Uiso 1 1 calc R . . . .
C120 C 0.18937(18) 0.31223(17) 0.01974(15) 0.0359(4) Uani 1 1 d . . . . .
H120 H 0.286301 0.302148 0.003295 0.043 Uiso 1 1 calc R . . . .
C121 C 0.1823(3) 0.3520(2) 0.45657(17) 0.0565(5) Uani 1 1 d . . . . .
H12A H 0.233984 0.278763 0.496296 0.085 Uiso 1 1 calc GR . . . .
H12B H 0.084633 0.332497 0.477839 0.085 Uiso 1 1 calc GR . . . .
H12C H 0.195715 0.427932 0.471091 0.085 Uiso 1 1 calc GR . . . .
C211 C 0.18668(17) 0.83938(16) 0.27834(13) 0.0313(3) Uani 1 1 d . . . . .
C212 C 0.1399(2) 0.96488(18) 0.22472(16) 0.0418(4) Uani 1 1 d . . . . .
H212 H 0.194850 1.036179 0.208098 0.050 Uiso 1 1 calc R . . . .
C213 C 0.0123(2) 0.9848(2) 0.19580(17) 0.0489(5) Uani 1 1 d . . . . .
H213 H -0.018064 1.069301 0.159799 0.059 Uiso 1 1 calc R . . . .
C214 C -0.0699(2) 0.8805(2) 0.21995(16) 0.0486(5) Uani 1 1 d . . . . .
H214 H -0.155967 0.894336 0.200756 0.058 Uiso 1 1 calc R . . . .
C215 C -0.0249(2) 0.7557(2) 0.27246(18) 0.0521(5) Uani 1 1 d . . . . .
H215 H -0.080621 0.685010 0.288778 0.063 Uiso 1 1 calc R . . . .
C216 C 0.1033(2) 0.73436(18) 0.30134(16) 0.0428(4) Uani 1 1 d . . . . .
H216 H 0.133598 0.649416 0.336252 0.051 Uiso 1 1 calc R . . . .
C221 C 0.32467(19) 0.85045(17) 0.43771(14) 0.0364(4) Uani 1 1 d . . . . .
C222 C 0.4250(2) 0.8106(2) 0.49783(19) 0.0549(5) Uani 1 1 d . . . . .
H222 H 0.503566 0.763333 0.476725 0.066 Uiso 1 1 calc R . . . .
C223 C 0.4109(3) 0.8398(3) 0.5890(2) 0.0709(7) Uani 1 1 d . . . . .
H223 H 0.479790 0.812557 0.628686 0.085 Uiso 1 1 calc R . . . .
C224 C 0.2954(3) 0.9087(3) 0.6211(2) 0.0679(7) Uani 1 1 d . . . . .
H224 H 0.285745 0.928706 0.682407 0.081 Uiso 1 1 calc R . . . .
C225 C 0.1952(3) 0.9478(3) 0.5631(2) 0.0801(9) Uani 1 1 d . . . . .
H225 H 0.116598 0.994442 0.584981 0.096 Uiso 1 1 calc R . . . .
C226 C 0.2089(3) 0.9186(3) 0.4714(2) 0.0667(7) Uani 1 1 d . . . . .
H226 H 0.139208 0.945534 0.432458 0.080 Uiso 1 1 calc R . . . .
C231 C 0.47024(18) 0.92613(17) 0.21572(14) 0.0343(3) Uani 1 1 d . . . . .
C232 C 0.56169(19) 0.8892(2) 0.13689(16) 0.0424(4) Uani 1 1 d . . . . .
H232 H 0.564683 0.802730 0.140971 0.051 Uiso 1 1 calc R . . . .
C233 C 0.6486(2) 0.9794(2) 0.05217(18) 0.0539(5) Uani 1 1 d . . . . .
H233 H 0.709457 0.953844 -0.000567 0.065 Uiso 1 1 calc R . . . .
C234 C 0.6448(2) 1.1067(2) 0.0462(2) 0.0581(6) Uani 1 1 d . . . . .
H234 H 0.702793 1.167560 -0.010906 0.070 Uiso 1 1 calc R . . . .
C235 C 0.5557(2) 1.1448(2) 0.1242(2) 0.0607(6) Uani 1 1 d . . . . .
H235 H 0.554135 1.231212 0.119797 0.073 Uiso 1 1 calc R . . . .
C236 C 0.4686(2) 1.0554(2) 0.20905(19) 0.0499(5) Uani 1 1 d . . . . .
H236 H 0.408742 1.081666 0.261797 0.060 Uiso 1 1 calc R . . . .


_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 P21 2.4009(4) . ?
Ag1 O41 2.3709(15) . ?
Ag1 N11 2.3345(14) . ?
P21 C211 1.8214(17) . ?
P21 C221 1.8228(18) . ?
P21 C231 1.8248(18) . ?
O41 N41 1.253(2) . ?
O42 N41 1.221(2) . ?
O43 N41 1.228(2) . ?
N11 C111 1.350(2) . ?
N11 C112 1.348(2) . ?
N12 C111 1.342(2) . ?
N12 C114 1.343(2) . ?
N13 C111 1.351(2) . ?
C112 C113 1.378(3) . ?
C112 C121 1.494(3) . ?
C113 C114 1.384(3) . ?
C114 C115 1.477(2) . ?
C115 C116 1.395(2) . ?
C115 C120 1.391(2) . ?
C116 C117 1.382(3) . ?
C117 C118 1.377(3) . ?
C118 C119 1.378(3) . ?
C119 C120 1.382(3) . ?
C211 C212 1.387(2) . ?
C211 C216 1.390(2) . ?
C212 C213 1.383(3) . ?
C213 C214 1.372(3) . ?
C214 C215 1.372(3) . ?
C215 C216 1.387(3) . ?
C221 C222 1.375(3) . ?
C221 C226 1.373(3) . ?
C222 C223 1.380(3) . ?
C223 C224 1.368(4) . ?
C224 C225 1.354(4) . ?
C225 C226 1.388(3) . ?
C231 C232 1.385(3) . ?
C231 C236 1.391(3) . ?
C232 C233 1.383(3) . ?
C233 C234 1.370(3) . ?
C234 C235 1.373(4) . ?
C235 C236 1.380(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 Ag1 P21 117.43(4) . . ?
N11 Ag1 P21 125.15(4) . . ?
N11 Ag1 O41 116.39(6) . . ?
C211 P21 Ag1 113.05(6) . . ?
C211 P21 C221 105.41(8) . . ?
C211 P21 C231 104.24(8) . . ?
C221 P21 Ag1 113.38(6) . . ?
C221 P21 C231 104.14(8) . . ?
C231 P21 Ag1 115.56(6) . . ?
N41 O41 Ag1 111.01(11) . . ?
C111 N11 Ag1 119.50(11) . . ?
C112 N11 Ag1 119.21(11) . . ?
C112 N11 C111 116.24(15) . . ?
C111 N12 C114 116.41(14) . . ?
O42 N41 O41 120.00(17) . . ?
O42 N41 O43 122.05(18) . . ?
O43 N41 O41 117.93(17) . . ?
N11 C111 N13 116.79(15) . . ?
N12 C111 N11 126.15(15) . . ?
N12 C111 N13 117.06(15) . . ?
N11 C112 C113 121.11(16) . . ?
N11 C112 C121 118.06(17) . . ?
C113 C112 C121 120.83(17) . . ?
C112 C113 C114 118.67(16) . . ?
N12 C114 C113 121.18(16) . . ?
N12 C114 C115 117.46(15) . . ?
C113 C114 C115 121.37(15) . . ?
C116 C115 C114 120.17(15) . . ?
C120 C115 C114 120.89(15) . . ?
C120 C115 C116 118.89(16) . . ?
C117 C116 C115 119.95(18) . . ?
C118 C117 C116 120.69(18) . . ?
C117 C118 C119 119.73(18) . . ?
C118 C119 C120 120.24(18) . . ?
C119 C120 C115 120.48(17) . . ?
C212 C211 P21 123.79(13) . . ?
C212 C211 C216 118.65(17) . . ?
C216 C211 P21 117.56(14) . . ?
C213 C212 C211 120.51(18) . . ?
C214 C213 C212 120.35(19) . . ?
C215 C214 C213 119.87(19) . . ?
C214 C215 C216 120.33(19) . . ?
C215 C216 C211 120.28(18) . . ?
C222 C221 P21 117.17(15) . . ?
C226 C221 P21 124.45(15) . . ?
C226 C221 C222 118.34(18) . . ?
C221 C222 C223 121.0(2) . . ?
C224 C223 C222 120.0(2) . . ?
C225 C224 C223 119.7(2) . . ?
C224 C225 C226 120.5(2) . . ?
C221 C226 C225 120.5(2) . . ?
C232 C231 P21 117.89(14) . . ?
C232 C231 C236 118.84(18) . . ?
C236 C231 P21 123.23(15) . . ?
C233 C232 C231 120.68(19) . . ?
C234 C233 C232 119.7(2) . . ?
C233 C234 C235 120.4(2) . . ?
C234 C235 C236 120.3(2) . . ?
C235 C236 C231 120.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mbb176
_database_code_depnum_ccdc_archive 'CCDC 1985348'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-02-20 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 Ag3 N9 O9, 0.55(O H2)'
_chemical_formula_sum            'C22 H23.1 Ag3 N9 O9.55'
_chemical_formula_weight         889.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   10.0066(8)
_cell_length_b                   10.6023(8)
_cell_length_c                   14.1784(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.056(3)
_cell_angle_gamma                90
_cell_volume                     1489.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6479
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0565 before and 0.0426 after correction. The Ratio of minimum to maximum transmission is 0.8751. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             871
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12392
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         1.921
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.607
_reflns_Friedel_fraction_full    0.621
_reflns_Friedel_fraction_max     0.608
_reflns_number_gt                4018
_reflns_number_total             4578
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Flack x determined using 1409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+5.3848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O33A-N31A = O32A-N31A = O31A-N31A = O33B-N31B = O32B-N31B = O31B-N31B
 1.25 with sigma of 0.01
 O32A-O31A = O32A-O33A = O33A-O31A = O33B-O31B = O31B-O32B = O33B-O32B
 2.14 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O31A \\sim O32A \\sim O33A \\sim O31B \\sim O32B \\sim O33B \\sim N31A \\sim
N31B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O31A) \\sim Ueq, Uanis(O32A) \\sim Ueq, Uanis(O33A) \\sim Ueq,
Uanis(O31B) \\sim Ueq, Uanis(O32B) \\sim Ueq, Uanis(O33B) \\sim Ueq,
Uanis(N31A) \\sim Ueq, Uanis(N31B) \\sim Ueq, Uanis(O34B) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(O31B)=Sof(O32B)=Sof(O33B)=Sof(N31B)=Sof(O34B)=1-FVAR(1)
 Sof(O31A)=Sof(O32A)=Sof(O33A)=Sof(N31A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C113(H113), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C213(H213), C216(H216), C217(H217), C218(H218), C219(H219), C220(H220)
5.b X=CH2 refined with riding coordinates:
 N13(H13A,H13B), N23(H23A,H23B)
5.c Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C221(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.16620(9) 0.95344(8) 0.40597(8) 0.0462(2) Uani 1 1 d . . . . .
Ag2 Ag 0.73605(13) 0.79518(14) 0.59266(13) 0.0869(5) Uani 1 1 d . . . . .
Ag3 Ag -0.01494(17) 0.42173(12) 0.23488(15) 0.0965(6) Uani 1 1 d . . . . .
O41 O 0.9719(12) 0.8701(10) 0.5000(11) 0.080(4) Uani 1 1 d . . . . .
O42 O 0.9282(11) 0.6931(9) 0.5623(9) 0.070(3) Uani 1 1 d . . . . .
O43 O 1.1181(10) 0.7229(10) 0.5124(9) 0.068(3) Uani 1 1 d . . . . .
O51 O -0.1090(10) 0.2294(9) 0.2682(10) 0.070(3) Uani 1 1 d . . . . .
O52 O -0.0431(12) 0.0439(10) 0.3224(11) 0.084(4) Uani 1 1 d . . . . .
O53 O 0.1010(12) 0.1784(11) 0.2896(11) 0.082(4) Uani 1 1 d . . . . .
O31A O 0.744(4) 0.585(3) 0.676(3) 0.116(7) Uani 0.450(16) 1 d D U P A 1
O32A O 0.564(4) 0.532(3) 0.584(3) 0.129(8) Uani 0.450(16) 1 d D U P A 1
O33A O 0.681(4) 0.391(2) 0.668(3) 0.120(8) Uani 0.450(16) 1 d D U P A 1
O31B O 0.652(4) 0.584(3) 0.626(2) 0.125(6) Uani 0.550(16) 1 d D U P A 2
O32B O 0.598(4) 0.572(3) 0.472(2) 0.145(9) Uani 0.550(16) 1 d D U P A 2
O33B O 0.710(4) 0.423(2) 0.547(3) 0.137(8) Uani 0.550(16) 1 d D U P A 2
N11 N 0.1949(12) 0.7919(9) 0.2938(7) 0.044(3) Uani 1 1 d . . . . .
N12 N 0.1282(13) 0.5798(9) 0.2511(8) 0.050(3) Uani 1 1 d . . . . .
N13 N -0.0237(13) 0.7257(12) 0.2843(12) 0.075(4) Uani 1 1 d . . . . .
H13A H -0.085647 0.669428 0.272190 0.090 Uiso 1 1 calc R . . . .
H13B H -0.044247 0.800361 0.301066 0.090 Uiso 1 1 calc R . . . .
N21 N 0.3493(9) 0.9975(8) 0.5187(7) 0.033(2) Uani 1 1 d . . . . .
N22 N 0.5770(10) 0.9384(11) 0.5687(9) 0.049(3) Uani 1 1 d . . . . .
N23 N 0.4090(11) 0.7893(10) 0.5312(9) 0.050(3) Uani 1 1 d . . . . .
H23A H 0.326904 0.769078 0.510326 0.060 Uiso 1 1 calc R . . . .
H23B H 0.468528 0.731363 0.545487 0.060 Uiso 1 1 calc R . . . .
N41 N 1.0088(11) 0.7619(10) 0.5258(10) 0.049(3) Uani 1 1 d . . . . .
N51 N -0.0157(11) 0.1460(11) 0.2923(10) 0.050(3) Uani 1 1 d . . . . .
N31A N 0.666(4) 0.501(2) 0.640(3) 0.117(6) Uani 0.450(16) 1 d D U P A 1
N31B N 0.648(4) 0.525(3) 0.549(2) 0.122(7) Uani 0.550(16) 1 d D U P A 2
C111 C 0.0999(14) 0.6980(10) 0.2775(9) 0.045(3) Uani 1 1 d . . . . .
C112 C 0.2567(17) 0.5564(11) 0.2371(10) 0.052(3) Uani 1 1 d . . . . .
C113 C 0.3531(17) 0.6483(11) 0.2490(10) 0.055(4) Uani 1 1 d . . . . .
H113 H 0.440053 0.631625 0.236361 0.066 Uiso 1 1 calc R . . . .
C114 C 0.3196(14) 0.7683(12) 0.2806(9) 0.040(3) Uani 1 1 d . . . . .
C115 C 0.4182(14) 0.8712(12) 0.2941(10) 0.047(3) Uani 1 1 d . . . . .
C116 C 0.5535(15) 0.8475(16) 0.3265(12) 0.060(4) Uani 1 1 d . . . . .
H116 H 0.581282 0.764620 0.338440 0.072 Uiso 1 1 calc R . . . .
C117 C 0.6453(18) 0.940(2) 0.3412(14) 0.076(5) Uani 1 1 d . . . . .
H117 H 0.735005 0.922437 0.364049 0.091 Uiso 1 1 calc R . . . .
C118 C 0.603(2) 1.066(2) 0.3211(15) 0.089(6) Uani 1 1 d . . . . .
H118 H 0.664831 1.131165 0.331126 0.106 Uiso 1 1 calc R . . . .
C119 C 0.474(2) 1.0904(16) 0.2876(13) 0.071(5) Uani 1 1 d . . . . .
H119 H 0.446942 1.173219 0.273885 0.085 Uiso 1 1 calc R . . . .
C120 C 0.3823(17) 0.9969(13) 0.2735(11) 0.057(4) Uani 1 1 d . . . . .
H120 H 0.293352 1.016131 0.249499 0.069 Uiso 1 1 calc R . . . .
C121 C 0.290(2) 0.4254(12) 0.2080(15) 0.085(6) Uani 1 1 d . . . . .
H12A H 0.264071 0.366062 0.253433 0.128 Uiso 1 1 calc GR . . . .
H12B H 0.384689 0.418805 0.205652 0.128 Uiso 1 1 calc GR . . . .
H12C H 0.240816 0.407348 0.146213 0.128 Uiso 1 1 calc GR . . . .
C211 C 0.4439(12) 0.9105(10) 0.5414(9) 0.037(3) Uani 1 1 d . . . . .
C212 C 0.6131(14) 1.0626(13) 0.5793(10) 0.049(3) Uani 1 1 d . . . . .
C213 C 0.5179(13) 1.1511(13) 0.5624(10) 0.047(3) Uani 1 1 d . . . . .
H213 H 0.541723 1.235564 0.570759 0.056 Uiso 1 1 calc R . . . .
C214 C 0.3885(14) 1.1206(12) 0.5336(10) 0.046(3) Uani 1 1 d . . . . .
C215 C 0.2788(14) 1.2188(11) 0.5139(9) 0.043(3) Uani 1 1 d . . . . .
C216 C 0.3093(17) 1.3369(14) 0.4835(11) 0.061(4) Uani 1 1 d . . . . .
H216 H 0.396734 1.354774 0.472526 0.073 Uiso 1 1 calc R . . . .
C217 C 0.2128(19) 1.4282(12) 0.4693(12) 0.064(4) Uani 1 1 d . . . . .
H217 H 0.236105 1.506803 0.447454 0.077 Uiso 1 1 calc R . . . .
C218 C 0.082(2) 1.4085(17) 0.4862(15) 0.087(6) Uani 1 1 d . . . . .
H218 H 0.017000 1.471924 0.476642 0.104 Uiso 1 1 calc R . . . .
C219 C 0.0502(17) 1.2849(14) 0.5194(14) 0.071(5) Uani 1 1 d . . . . .
H219 H -0.036697 1.267345 0.531897 0.086 Uiso 1 1 calc R . . . .
C220 C 0.1467(16) 1.1938(12) 0.5325(12) 0.058(4) Uani 1 1 d . . . . .
H220 H 0.125299 1.114343 0.553822 0.070 Uiso 1 1 calc R . . . .
C221 C 0.7615(14) 1.0908(15) 0.6059(14) 0.067(5) Uani 1 1 d . . . . .
H22A H 0.792287 1.056922 0.667940 0.101 Uiso 1 1 calc GR . . . .
H22B H 0.775226 1.180454 0.606670 0.101 Uiso 1 1 calc GR . . . .
H22C H 0.811243 1.053049 0.560081 0.101 Uiso 1 1 calc GR . . . .
O34B O -0.228(3) 0.536(3) 0.305(4) 0.146(14) Uani 0.550(16) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O52 2.452(11) 1_565 ?
Ag1 N11 2.383(9) . ?
Ag1 N21 2.304(9) . ?
Ag2 O42 2.299(11) . ?
Ag2 O31A 2.52(3) . ?
Ag2 O31B 2.46(3) . ?
Ag2 N22 2.192(11) . ?
Ag3 O51 2.321(10) . ?
Ag3 O31A 2.44(4) 2_464 ?
Ag3 N12 2.196(11) . ?
O41 N41 1.244(14) . ?
O42 N41 1.251(15) . ?
O43 N41 1.209(14) . ?
O51 N51 1.296(14) . ?
O52 N51 1.209(15) . ?
O53 N51 1.223(16) . ?
O31A N31A 1.245(13) . ?
O32A N31A 1.246(13) . ?
O33A N31A 1.235(13) . ?
O31B N31B 1.248(12) . ?
O32B N31B 1.237(12) . ?
O33B N31B 1.250(13) . ?
N11 C111 1.374(16) . ?
N11 C114 1.311(18) . ?
N12 C111 1.349(15) . ?
N12 C112 1.35(2) . ?
N13 C111 1.288(19) . ?
N21 C211 1.328(15) . ?
N21 C214 1.371(14) . ?
N22 C211 1.366(16) . ?
N22 C212 1.368(17) . ?
N23 C211 1.335(15) . ?
C112 C113 1.36(2) . ?
C112 C121 1.499(16) . ?
C113 C114 1.405(18) . ?
C114 C115 1.465(19) . ?
C115 C116 1.39(2) . ?
C115 C120 1.401(19) . ?
C116 C117 1.34(2) . ?
C117 C118 1.41(3) . ?
C118 C119 1.34(3) . ?
C119 C120 1.34(2) . ?
C212 C213 1.33(2) . ?
C212 C221 1.510(18) . ?
C213 C214 1.342(18) . ?
C214 C215 1.510(19) . ?
C215 C216 1.372(19) . ?
C215 C220 1.41(2) . ?
C216 C217 1.36(2) . ?
C217 C218 1.38(3) . ?
C218 C219 1.44(3) . ?
C219 C220 1.36(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Ag1 O52 97.7(4) . 1_565 ?
N21 Ag1 O52 143.0(4) . 1_565 ?
N21 Ag1 N11 116.7(4) . . ?
O42 Ag2 O31A 72.6(10) . . ?
O42 Ag2 O31B 85.8(8) . . ?
N22 Ag2 O42 154.9(4) . . ?
N22 Ag2 O31A 131.2(10) . . ?
N22 Ag2 O31B 113.5(9) . . ?
O51 Ag3 O31A 68.5(8) . 2_464 ?
N12 Ag3 O51 157.8(4) . . ?
N12 Ag3 O31A 131.1(7) . 2_464 ?
N41 O42 Ag2 114.0(8) . . ?
N51 O51 Ag3 110.9(8) . . ?
N51 O52 Ag1 107.5(9) . 1_545 ?
Ag3 O31A Ag2 98.5(9) 2_665 . ?
N31A O31A Ag2 117(2) . . ?
N31A O31A Ag3 131(3) . 2_665 ?
N31B O31B Ag2 105(2) . . ?
C111 N11 Ag1 119.2(9) . . ?
C114 N11 Ag1 116.0(8) . . ?
C114 N11 C111 119.2(11) . . ?
C111 N12 Ag3 125.3(10) . . ?
C111 N12 C112 116.9(11) . . ?
C112 N12 Ag3 117.7(8) . . ?
C211 N21 Ag1 119.9(7) . . ?
C211 N21 C214 116.4(10) . . ?
C214 N21 Ag1 118.8(8) . . ?
C211 N22 Ag2 123.5(9) . . ?
C211 N22 C212 118.1(11) . . ?
C212 N22 Ag2 118.3(9) . . ?
O41 N41 O42 118.5(12) . . ?
O43 N41 O41 120.4(12) . . ?
O43 N41 O42 121.0(11) . . ?
O52 N51 O51 120.9(11) . . ?
O52 N51 O53 121.8(12) . . ?
O53 N51 O51 117.1(12) . . ?
O31A N31A O32A 119(2) . . ?
O33A N31A O31A 120(2) . . ?
O33A N31A O32A 121(2) . . ?
O31B N31B O33B 120(2) . . ?
O32B N31B O31B 121(2) . . ?
O32B N31B O33B 118(2) . . ?
N12 C111 N11 123.5(13) . . ?
N13 C111 N11 118.2(11) . . ?
N13 C111 N12 118.3(12) . . ?
N12 C112 C113 121.4(11) . . ?
N12 C112 C121 117.4(14) . . ?
C113 C112 C121 121.2(15) . . ?
C112 C113 C114 119.4(14) . . ?
N11 C114 C113 119.5(13) . . ?
N11 C114 C115 118.4(11) . . ?
C113 C114 C115 122.0(13) . . ?
C116 C115 C114 121.0(13) . . ?
C116 C115 C120 116.8(14) . . ?
C120 C115 C114 122.2(13) . . ?
C117 C116 C115 122.2(16) . . ?
C116 C117 C118 118.5(17) . . ?
C119 C118 C117 120.4(18) . . ?
C118 C119 C120 120.6(18) . . ?
C119 C120 C115 121.5(16) . . ?
N21 C211 N22 123.5(10) . . ?
N21 C211 N23 118.4(11) . . ?
N23 C211 N22 118.0(11) . . ?
N22 C212 C221 117.0(13) . . ?
C213 C212 N22 119.1(12) . . ?
C213 C212 C221 123.9(12) . . ?
C212 C213 C214 121.3(13) . . ?
N21 C214 C215 116.3(10) . . ?
C213 C214 N21 121.3(13) . . ?
C213 C214 C215 122.4(11) . . ?
C216 C215 C214 120.0(13) . . ?
C216 C215 C220 119.0(13) . . ?
C220 C215 C214 120.8(11) . . ?
C217 C216 C215 120.8(16) . . ?
C216 C217 C218 122.5(16) . . ?
C217 C218 C219 116.7(16) . . ?
C220 C219 C218 120.4(17) . . ?
C219 C220 C215 120.5(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
