# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2C
_database_code_depnum_ccdc_archive 'CCDC 1541926'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C18 H18 Ag Mg N3 O6, 0.2(C3 H6 O), 0.8(C H2 Cl2)'
_chemical_formula_sum            'C19.40 H20.80 Ag Cl1.60 Mg N3 O6.20'
_chemical_formula_weight         584.09

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'
Mg Mg 0.0486 0.0363 '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                   7.562(2)
_cell_length_b                   20.872(6)
_cell_length_c                   15.196(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.769(5)
_cell_angle_gamma                90
_cell_volume                     2381.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1249
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      19.25

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.093
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14382
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.373
_diffrn_reflns_theta_max         26.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4900
_reflns_number_gt                3461
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0228P)²+2.1136P] 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         4900
_refine_ls_number_parameters     298
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_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
Mg1 Mg 0.53625(19) 0.69435(7) 0.50167(10) 0.0147(3) Uani 1 1 d . . . . .
O1 O 0.5917(4) 0.78887(14) 0.4802(2) 0.0178(7) Uani 1 1 d . . . . .
O2 O 0.2883(4) 0.72664(14) 0.5189(2) 0.0182(7) Uani 1 1 d . . . . .
O3 O 0.6356(4) 0.70718(14) 0.6323(2) 0.0176(7) Uani 1 1 d . . . . .
O4 O 0.4644(4) 0.60534(14) 0.5425(2) 0.0176(7) Uani 1 1 d . . . . .
O5 O 0.7789(4) 0.65898(15) 0.4756(2) 0.0203(7) Uani 1 1 d . . . . .
O6 O 0.4602(4) 0.67521(15) 0.3705(2) 0.0196(8) Uani 1 1 d . . . . .
C1 C 0.5869(7) 0.9029(2) 0.4714(4) 0.0271(12) Uani 1 1 d . . . . .
H1A H 0.7141 0.8966 0.4672 0.041 Uiso 1 1 calc R U . . .
H1B H 0.5722 0.9295 0.5231 0.041 Uiso 1 1 calc R U . . .
H1C H 0.5313 0.9242 0.4177 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4990(6) 0.8385(2) 0.4811(3) 0.0152(10) Uani 1 1 d . . . . .
C3 C 0.3149(6) 0.8373(2) 0.4931(3) 0.0151(10) Uani 1 1 d . . . . .
C4 C 0.2185(6) 0.7814(2) 0.5132(3) 0.0170(10) Uani 1 1 d . . . . .
C5 C 0.0285(6) 0.7880(2) 0.5305(3) 0.0236(11) Uani 1 1 d . . . . .
H5A H -0.0187 0.7459 0.5439 0.035 Uiso 1 1 calc R U . . .
H5B H -0.0421 0.8058 0.4779 0.035 Uiso 1 1 calc R U . . .
H5C H 0.0217 0.8168 0.5810 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2211(6) 0.8962(2) 0.4870(3) 0.0182(11) Uani 1 1 d . . . . .
C7 C 0.7698(7) 0.6913(2) 0.7789(3) 0.0266(12) Uani 1 1 d . . . . .
H7A H 0.8308 0.7317 0.7691 0.040 Uiso 1 1 calc R U . . .
H7B H 0.8571 0.6595 0.8036 0.040 Uiso 1 1 calc R U . . .
H7C H 0.6821 0.6985 0.8205 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6769(6) 0.6673(2) 0.6922(3) 0.0183(11) Uani 1 1 d . . . . .
C9 C 0.6351(6) 0.6002(2) 0.6821(3) 0.0182(11) Uani 1 1 d . . . . .
C10 C 0.5255(6) 0.5734(2) 0.6092(3) 0.0176(10) Uani 1 1 d . . . . .
C11 C 0.4794(7) 0.5033(2) 0.6123(3) 0.0286(13) Uani 1 1 d . . . . .
H11A H 0.3764 0.4943 0.5686 0.043 Uiso 1 1 calc R U . . .
H11B H 0.4506 0.4923 0.6716 0.043 Uiso 1 1 calc R U . . .
H11C H 0.5812 0.4776 0.5986 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7016(7) 0.5574(2) 0.7519(3) 0.0217(11) Uani 1 1 d . . . . .
C13 C 1.0208(7) 0.6116(3) 0.4153(4) 0.0402(16) Uani 1 1 d . . . . .
H13A H 1.0704 0.6110 0.4778 0.060 Uiso 1 1 calc R U . . .
H13B H 1.0938 0.6392 0.3820 0.060 Uiso 1 1 calc R U . . .
H13C H 1.0201 0.5680 0.3913 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8328(6) 0.6370(2) 0.4072(4) 0.0217(11) Uani 1 1 d . . . . .
C15 C 0.7247(6) 0.6348(2) 0.3236(3) 0.0177(11) Uani 1 1 d . . . . .
C16 C 0.5407(7) 0.6531(2) 0.3098(3) 0.0210(11) Uani 1 1 d . . . . .
C17 C 0.4407(7) 0.6454(2) 0.2193(3) 0.0275(12) Uani 1 1 d . . . . .
H17A H 0.3135 0.6528 0.2222 0.041 Uiso 1 1 calc R U . . .
H17B H 0.4581 0.6018 0.1977 0.041 Uiso 1 1 calc R U . . .
H17C H 0.4850 0.6764 0.1787 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8012(6) 0.6091(2) 0.2504(3) 0.0215(11) Uani 1 1 d . . . . .
N1 N 0.1412(5) 0.94368(19) 0.4803(3) 0.0238(10) Uani 1 1 d . . . . .
N2 N 0.7573(6) 0.5225(2) 0.8067(3) 0.0320(11) Uani 1 1 d . . . . .
N3 N 0.8643(6) 0.58852(19) 0.1912(3) 0.0282(10) Uani 1 1 d . . . . .
Ag1 Ag 0.99781(5) 0.51808(2) 0.11361(2) 0.02109(12) Uani 1 1 d . . . . .
C19 C 0.1548(9) 0.6504(3) 0.6794(4) 0.0356(15) Uiso 0.8 1 d D U P A 1
H19A H 0.2270 0.6506 0.6292 0.043 Uiso 0.8 1 calc R U P A 1
H19B H 0.0319 0.6632 0.6566 0.043 Uiso 0.8 1 calc R U P A 1
Cl1 Cl 0.1520(3) 0.57167(9) 0.72378(15) 0.0531(6) Uani 0.8 1 d D . P A 1
Cl2 Cl 0.2440(3) 0.70625(10) 0.75986(15) 0.0427(5) Uani 0.8 1 d D . P A 1
O7 O 0.247(2) 0.5777(8) 0.7951(10) 0.0356(15) Uiso 0.2 1 d G U P B 2
C20 C 0.246(6) 0.6867(7) 0.752(2) 0.0356(15) Uiso 0.2 1 d G U P B 2
H20A H 0.3053 0.6933 0.8123 0.053 Uiso 0.2 1 calc R U P B 2
H20B H 0.1349 0.7116 0.7442 0.053 Uiso 0.2 1 calc R U P B 2
H20C H 0.3239 0.7008 0.7090 0.053 Uiso 0.2 1 calc R U P B 2
C21 C 0.204(2) 0.6172(6) 0.7385(10) 0.0356(15) Uiso 0.2 1 d G U P B 2
C22 C 0.107(3) 0.5964(11) 0.6531(11) 0.0356(15) Uiso 0.2 1 d G U P B 2
H22A H 0.0832 0.5503 0.6553 0.053 Uiso 0.2 1 calc R U P B 2
H22B H 0.1797 0.6053 0.6052 0.053 Uiso 0.2 1 calc R U P B 2
H22C H -0.0059 0.6197 0.6421 0.053 Uiso 0.2 1 calc R U P B 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
Mg1 O2 2.038(3) . ?
Mg1 O6 2.048(3) . ?
Mg1 O1 2.051(3) . ?
Mg1 O4 2.052(3) . ?
Mg1 O3 2.055(4) . ?
Mg1 O5 2.059(3) . ?
O1 C2 1.252(5) . ?
O2 C4 1.258(5) . ?
O3 C8 1.247(5) . ?
O4 C10 1.254(5) . ?
O5 C14 1.248(5) . ?
O6 C16 1.252(5) . ?
C1 C2 1.514(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.425(6) . ?
C3 C6 1.417(6) . ?
C3 C4 1.428(6) . ?
C4 C5 1.498(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.158(6) . ?
C7 C8 1.504(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.439(6) . ?
C9 C10 1.419(7) . ?
C9 C12 1.431(7) . ?
C10 C11 1.507(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.148(6) . ?
C13 C14 1.509(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.428(7) . ?
C15 C18 1.418(6) . ?
C15 C16 1.434(7) . ?
C16 C17 1.498(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.150(6) . ?
N1 Ag1 2.280(4) 2_655 ?
N1 Ag1 2.537(4) 4_476 ?
N2 Ag1 2.256(5) 3_766 ?
N3 Ag1 2.202(4) . ?
Ag1 N2 2.256(5) 3_766 ?
Ag1 N1 2.280(4) 2_645 ?
Ag1 N1 2.537(4) 4_675 ?
C19 Cl2 1.765(6) . ?
C19 Cl1 1.776(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O7 C21 1.2101 . ?
C20 C21 1.4939 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.4775 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
O2 Mg1 O6 91.85(14) . . ?
O2 Mg1 O1 84.89(12) . . ?
O6 Mg1 O1 94.12(14) . . ?
O2 Mg1 O4 88.86(13) . . ?
O6 Mg1 O4 93.67(14) . . ?
O1 Mg1 O4 170.16(14) . . ?
O2 Mg1 O3 94.03(13) . . ?
O6 Mg1 O3 173.83(14) . . ?
O1 Mg1 O3 88.29(13) . . ?
O4 Mg1 O3 84.57(13) . . ?
O2 Mg1 O5 175.84(15) . . ?
O6 Mg1 O5 84.11(13) . . ?
O1 Mg1 O5 96.35(13) . . ?
O4 Mg1 O5 90.42(13) . . ?
O3 Mg1 O5 89.98(14) . . ?
C2 O1 Mg1 132.0(3) . . ?
C4 O2 Mg1 132.6(3) . . ?
C8 O3 Mg1 130.6(3) . . ?
C10 O4 Mg1 129.8(3) . . ?
C14 O5 Mg1 132.6(3) . . ?
C16 O6 Mg1 133.2(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.0(4) . . ?
O1 C2 C1 118.7(4) . . ?
C3 C2 C1 118.3(4) . . ?
C6 C3 C2 117.8(4) . . ?
C6 C3 C4 117.3(4) . . ?
C2 C3 C4 124.9(4) . . ?
O2 C4 C3 122.5(4) . . ?
O2 C4 C5 118.4(4) . . ?
C3 C4 C5 119.1(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C3 178.2(5) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 122.6(4) . . ?
O3 C8 C7 117.9(4) . . ?
C9 C8 C7 119.5(4) . . ?
C10 C9 C12 117.0(4) . . ?
C10 C9 C8 124.6(4) . . ?
C12 C9 C8 118.3(4) . . ?
O4 C10 C9 123.2(4) . . ?
O4 C10 C11 118.5(4) . . ?
C9 C10 C11 118.4(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 178.6(5) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 123.0(4) . . ?
O5 C14 C13 117.3(5) . . ?
C15 C14 C13 119.7(4) . . ?
C18 C15 C14 117.8(4) . . ?
C18 C15 C16 117.7(5) . . ?
C14 C15 C16 124.4(4) . . ?
O6 C16 C15 122.6(5) . . ?
O6 C16 C17 118.6(4) . . ?
C15 C16 C17 118.8(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C15 179.5(6) . . ?
C6 N1 Ag1 146.6(4) . 2_655 ?
C6 N1 Ag1 117.8(3) . 4_476 ?
Ag1 N1 Ag1 94.39(14) 2_655 4_476 ?
C12 N2 Ag1 146.7(4) . 3_766 ?
C18 N3 Ag1 157.9(4) . . ?
N3 Ag1 N2 111.26(16) . 3_766 ?
N3 Ag1 N1 125.65(15) . 2_645 ?
N2 Ag1 N1 111.66(15) 3_766 2_645 ?
N3 Ag1 N1 118.90(14) . 4_675 ?
N2 Ag1 N1 98.40(15) 3_766 4_675 ?
N1 Ag1 N1 85.61(14) 2_645 4_675 ?
Cl2 C19 Cl1 111.7(4) . . ?
Cl2 C19 H19A 109.3 . . ?
Cl1 C19 H19A 109.3 . . ?
Cl2 C19 H19B 109.3 . . ?
Cl1 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 C22 119.2 . . ?
O7 C21 C20 121.9 . . ?
C22 C21 C20 118.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.130

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1541921'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Ag Mg N3 O6, 1.5(C6 H6), C H4 O'
_chemical_formula_sum            'C28 H31 Ag Mg N3 O7'
_chemical_formula_weight         653.74

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'
Mg Mg 0.0486 0.0363 '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                   10.925(3)
_cell_length_b                   11.659(3)
_cell_length_c                   14.281(4)
_cell_angle_alpha                98.563(4)
_cell_angle_beta                 107.176(4)
_cell_angle_gamma                114.537(4)
_cell_volume                     1501.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3288
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.23

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             670
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.739
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6051
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18677
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.571
_diffrn_reflns_theta_max         26.702
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6311
_reflns_number_gt                5087
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0741P)²+0.4504P] 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         6311
_refine_ls_number_parameters     368
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Mg1 Mg 0.25213(12) 0.56783(11) 0.32168(8) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.4290(3) 0.6138(3) 0.45089(18) 0.0296(6) Uani 1 1 d . . . . .
O2 O 0.1780(3) 0.6323(3) 0.42190(19) 0.0317(6) Uani 1 1 d . . . . .
O3 O 0.1297(3) 0.3753(3) 0.31346(19) 0.0274(6) Uani 1 1 d . . . . .
O4 O 0.0728(3) 0.5319(2) 0.19699(19) 0.0306(6) Uani 1 1 d . . . . .
O5 O 0.3375(3) 0.5025(2) 0.22929(18) 0.0277(6) Uani 1 1 d . . . . .
O6 O 0.3638(3) 0.7498(2) 0.3042(2) 0.0319(6) Uani 1 1 d . . . . .
C1 C 0.6109(4) 0.6965(4) 0.6202(3) 0.0372(9) Uani 1 1 d . . . . .
H1A H 0.6659 0.6773 0.5829 0.056 Uiso 1 1 calc R U . . .
H1B H 0.5988 0.6433 0.6671 0.056 Uiso 1 1 calc R U . . .
H1C H 0.6645 0.7910 0.6599 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4622(4) 0.6627(3) 0.5440(3) 0.0255(7) Uani 1 1 d . . . . .
C3 C 0.3659(4) 0.6884(3) 0.5822(3) 0.0243(7) Uani 1 1 d . . . . .
C4 C 0.2261(4) 0.6704(4) 0.5178(3) 0.0282(8) Uani 1 1 d . . . . .
C5 C 0.1328(5) 0.6957(5) 0.5680(3) 0.0427(11) Uani 1 1 d . . . . .
H5A H 0.0601 0.7095 0.5189 0.064 Uiso 1 1 calc R U . . .
H5B H 0.1950 0.7750 0.6288 0.064 Uiso 1 1 calc R U . . .
H5C H 0.0825 0.6192 0.5891 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4133(4) 0.7368(4) 0.6913(3) 0.0296(8) Uani 1 1 d . . . . .
C7 C -0.0382(5) 0.1463(4) 0.2566(3) 0.0350(9) Uani 1 1 d . . . . .
H7A H -0.0235 0.0929 0.2057 0.053 Uiso 1 1 calc R U . . .
H7B H -0.1425 0.1047 0.2441 0.053 Uiso 1 1 calc R U . . .
H7C H 0.0186 0.1517 0.3261 0.053 Uiso 1 1 calc R U . . .
C8 C 0.0118(4) 0.2834(4) 0.2472(3) 0.0259(8) Uani 1 1 d . . . . .
C9 C -0.0779(4) 0.3030(4) 0.1613(3) 0.0267(8) Uani 1 1 d . . . . .
C10 C -0.0426(4) 0.4278(4) 0.1427(3) 0.0297(8) Uani 1 1 d . . . . .
C11 C -0.1513(5) 0.4332(5) 0.0522(3) 0.0506(12) Uani 1 1 d . . . . .
H11A H -0.1191 0.5258 0.0539 0.076 Uiso 1 1 calc R U . . .
H11B H -0.2477 0.3947 0.0558 0.076 Uiso 1 1 calc R U . . .
H11C H -0.1578 0.3827 -0.0121 0.076 Uiso 1 1 calc R U . . .
C12 C -0.2109(4) 0.1897(4) 0.0900(3) 0.0320(9) Uani 1 1 d . . . . .
C13 C 0.4472(5) 0.4769(4) 0.1141(3) 0.0409(10) Uani 1 1 d . . . . .
H13A H 0.4241 0.3927 0.1289 0.061 Uiso 1 1 calc R U . . .
H13B H 0.5520 0.5259 0.1289 0.061 Uiso 1 1 calc R U . . .
H13C H 0.3901 0.4593 0.0412 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4092(4) 0.5583(4) 0.1806(3) 0.0258(8) Uani 1 1 d . . . . .
C15 C 0.4551(4) 0.6939(4) 0.1855(3) 0.0266(8) Uani 1 1 d . . . . .
C16 C 0.4344(4) 0.7828(4) 0.2485(3) 0.0296(8) Uani 1 1 d . . . . .
C17 C 0.5001(6) 0.9262(4) 0.2519(4) 0.0520(13) Uani 1 1 d . . . . .
H17A H 0.4600 0.9318 0.1827 0.078 Uiso 1 1 calc R U . . .
H17B H 0.6068 0.9653 0.2759 0.078 Uiso 1 1 calc R U . . .
H17C H 0.4763 0.9748 0.2994 0.078 Uiso 1 1 calc R U . . .
C18 C 0.5297(4) 0.7445(4) 0.1204(3) 0.0309(8) Uani 1 1 d . . . . .
N1 N 0.4539(4) 0.7756(3) 0.7786(2) 0.0384(8) Uani 1 1 d . . . . .
N2 N -0.3185(4) 0.0974(3) 0.0333(3) 0.0413(9) Uani 1 1 d . . . . .
N3 N 0.5857(4) 0.7865(4) 0.0684(3) 0.0396(8) Uani 1 1 d . . . . .
Ag1 Ag 0.55947(3) 0.88095(3) 0.94264(2) 0.03368(13) Uani 1 1 d . . . . .
O7 O 0.2913(8) 0.9598(7) 0.3657(6) 0.140(2) Uani 1 1 d . . . . .
H7O H 0.3121 0.8994 0.3483 0.168 Uiso 1 1 d R U . . .
C19 C 0.3236(13) 0.9832(9) 0.4667(7) 0.140(4) Uani 1 1 d . . . . .
H19A H 0.3949 0.9546 0.4965 0.211 Uiso 1 1 calc R U . . .
H19B H 0.2342 0.9338 0.4776 0.211 Uiso 1 1 calc R U . . .
H19C H 0.3655 1.0784 0.5001 0.211 Uiso 1 1 calc R U . . .
C20 C -0.0720(8) 0.8382(6) 0.3226(7) 0.093(2) Uani 1 1 d . . . . .
H20 H -0.0054 0.9083 0.3070 0.111 Uiso 1 1 calc R U . . .
C21 C -0.1491(6) 0.8627(6) 0.3745(5) 0.0693(17) Uani 1 1 d . . . . .
H21 H -0.1412 0.9482 0.3909 0.083 Uiso 1 1 calc R U . . .
C22 C -0.2382(6) 0.7646(6) 0.4030(5) 0.0613(15) Uani 1 1 d . . . . .
H22 H -0.2878 0.7829 0.4428 0.074 Uiso 1 1 calc R U . . .
C23 C -0.2552(7) 0.6410(6) 0.3743(6) 0.086(2) Uani 1 1 d . . . . .
H23 H -0.3193 0.5723 0.3925 0.103 Uiso 1 1 calc R U . . .
C24 C -0.1802(8) 0.6133(6) 0.3187(6) 0.082(2) Uani 1 1 d . . . . .
H24 H -0.1924 0.5263 0.2998 0.098 Uiso 1 1 calc R U . . .
C25 C -0.0899(8) 0.7099(6) 0.2916(5) 0.0759(18) Uani 1 1 d . . . . .
H25 H -0.0396 0.6917 0.2525 0.091 Uiso 1 1 calc R U . . .
C26 C 0.9740(16) 0.8763(15) 1.0170(12) 0.186(6) Uani 1 1 d . U . . .
H26 H 0.9532 0.7917 1.0252 0.223 Uiso 1 1 calc R U . . .
C27 C 0.8769(13) 0.8885(11) 0.9308(10) 0.160(5) Uani 1 1 d . U . . .
H27 H 0.7916 0.8087 0.8846 0.191 Uiso 1 1 calc R U . . .
C28 C 0.8946(14) 1.0037(11) 0.9081(11) 0.186(5) Uani 1 1 d . U . . .
H28 H 0.8274 1.0051 0.8489 0.224 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
Mg1 O2 2.035(3) . ?
Mg1 O1 2.041(3) . ?
Mg1 O3 2.044(3) . ?
Mg1 O5 2.051(3) . ?
Mg1 O4 2.055(3) . ?
Mg1 O6 2.059(3) . ?
O1 C2 1.241(4) . ?
O2 C4 1.245(4) . ?
O3 C8 1.239(4) . ?
O4 C10 1.239(4) . ?
O5 C14 1.247(4) . ?
O6 C16 1.258(4) . ?
C1 C2 1.509(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.430(5) . ?
C3 C6 1.427(5) . ?
C3 C4 1.438(5) . ?
C4 C5 1.503(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.137(5) . ?
C7 C8 1.501(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.441(5) . ?
C9 C12 1.423(5) . ?
C9 C10 1.431(5) . ?
C10 C11 1.505(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.150(5) . ?
C13 C14 1.505(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.430(5) . ?
C15 C16 1.404(5) . ?
C15 C18 1.446(5) . ?
C16 C17 1.507(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.136(5) . ?
N1 Ag1 2.167(3) . ?
N2 Ag1 2.244(3) 1_444 ?
N3 Ag1 2.252(3) 1_554 ?
Ag1 N2 2.244(3) 1_666 ?
Ag1 N3 2.252(3) 1_556 ?
O7 C19 1.334(10) . ?
O7 H7O 0.8500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.359(9) . ?
C20 C25 1.407(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.350(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.438(19) . ?
C26 C28 1.464(15) 2_777 ?
C26 H26 0.9500 . ?
C27 C28 1.377(19) . ?
C27 H27 0.9500 . ?
C28 C26 1.464(16) 2_777 ?
C28 H28 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
O2 Mg1 O1 85.02(11) . . ?
O2 Mg1 O3 91.12(11) . . ?
O1 Mg1 O3 96.65(11) . . ?
O2 Mg1 O5 175.97(12) . . ?
O1 Mg1 O5 91.08(11) . . ?
O3 Mg1 O5 88.34(11) . . ?
O2 Mg1 O4 91.56(12) . . ?
O1 Mg1 O4 176.02(12) . . ?
O3 Mg1 O4 85.42(11) . . ?
O5 Mg1 O4 92.37(11) . . ?
O2 Mg1 O6 95.74(12) . . ?
O1 Mg1 O6 90.34(12) . . ?
O3 Mg1 O6 170.61(12) . . ?
O5 Mg1 O6 85.26(11) . . ?
O4 Mg1 O6 87.99(11) . . ?
C2 O1 Mg1 132.2(2) . . ?
C4 O2 Mg1 132.5(3) . . ?
C8 O3 Mg1 131.8(2) . . ?
C10 O4 Mg1 131.0(3) . . ?
C14 O5 Mg1 131.5(2) . . ?
C16 O6 Mg1 130.8(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.0(3) . . ?
O1 C2 C1 118.4(3) . . ?
C3 C2 C1 118.6(3) . . ?
C6 C3 C2 117.5(3) . . ?
C6 C3 C4 118.2(3) . . ?
C2 C3 C4 124.3(3) . . ?
O2 C4 C3 122.6(3) . . ?
O2 C4 C5 118.5(4) . . ?
C3 C4 C5 118.9(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C3 178.6(4) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 122.5(3) . . ?
O3 C8 C7 118.4(3) . . ?
C9 C8 C7 119.0(3) . . ?
C12 C9 C10 117.9(3) . . ?
C12 C9 C8 117.4(3) . . ?
C10 C9 C8 124.7(3) . . ?
O4 C10 C9 123.6(3) . . ?
O4 C10 C11 118.1(4) . . ?
C9 C10 C11 118.3(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 179.1(5) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 122.9(3) . . ?
O5 C14 C13 117.4(3) . . ?
C15 C14 C13 119.8(3) . . ?
C16 C15 C14 125.6(3) . . ?
C16 C15 C18 116.9(3) . . ?
C14 C15 C18 117.4(3) . . ?
O6 C16 C15 123.4(3) . . ?
O6 C16 C17 117.0(3) . . ?
C15 C16 C17 119.6(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C15 177.7(4) . . ?
C6 N1 Ag1 169.9(3) . . ?
C12 N2 Ag1 149.5(3) . 1_444 ?
C18 N3 Ag1 141.0(3) . 1_554 ?
N1 Ag1 N2 132.73(14) . 1_666 ?
N1 Ag1 N3 125.20(13) . 1_556 ?
N2 Ag1 N3 101.92(14) 1_666 1_556 ?
C19 O7 H7O 105.6 . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C25 C20 H20 119.7 . . ?
C20 C21 C22 120.1(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.0(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 118.6(7) . . ?
C24 C25 H25 120.7 . . ?
C20 C25 H25 120.7 . . ?
C27 C26 C28 119.0(16) . 2_777 ?
C27 C26 H26 120.5 . . ?
C28 C26 H26 120.5 2_777 . ?
C28 C27 C26 126.8(12) . . ?
C28 C27 H27 116.6 . . ?
C26 C27 H27 116.6 . . ?
C27 C28 C26 114.2(15) . 2_777 ?
C27 C28 H28 122.9 . . ?
C26 C28 H28 122.9 2_777 . ?

_refine_diff_density_max         1.300
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.105

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1541920'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Ag Mg N3 O6, 4(C H Cl3)'
_chemical_formula_sum            'C22 H22 Ag Cl12 Mg N3 O6'
_chemical_formula_weight         982.00

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'
Mg Mg 0.0486 0.0363 '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                   13.165(3)
_cell_length_b                   13.170(3)
_cell_length_c                   14.234(3)
_cell_angle_alpha                93.407(4)
_cell_angle_beta                 115.185(3)
_cell_angle_gamma                118.122(3)
_cell_volume                     1862.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3006
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      25.11

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.459
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4258
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17150
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         26.697
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7777
_reflns_number_gt                5725
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0521P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7777
_refine_ls_number_parameters     523
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1308
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.069
_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
Mg1 Mg 0.92761(14) 0.63365(13) 0.70441(11) 0.0205(3) Uani 1 1 d . . . . .
O1 O 0.7378(3) 0.5369(3) 0.6775(3) 0.0358(8) Uani 1 1 d . . . . .
O2 O 0.9712(3) 0.7467(3) 0.8399(2) 0.0252(7) Uani 1 1 d . . . . .
O3 O 0.9745(3) 0.5247(3) 0.7865(2) 0.0289(7) Uani 1 1 d . . . . .
O4 O 1.1285(3) 0.7384(3) 0.7587(2) 0.0229(7) Uani 1 1 d . . . . .
O5 O 0.8710(3) 0.5294(3) 0.5585(2) 0.0284(7) Uani 1 1 d . . . . .
O6 O 0.9015(3) 0.7492(3) 0.6212(2) 0.0325(8) Uani 1 1 d . . . . .
C1 C 0.5475(6) 0.4443(7) 0.6973(6) 0.081(3) Uani 1 1 d D U . . .
H1A H 0.4918 0.4767 0.6652 0.122 Uiso 1 1 calc R U . . .
H1B H 0.5393 0.4204 0.7589 0.122 Uiso 1 1 calc R U . . .
H1C H 0.5173 0.3731 0.6414 0.122 Uiso 1 1 calc R U . . .
C2 C 0.6925(5) 0.5410(5) 0.7379(4) 0.0386(12) Uani 1 1 d D U . . .
C3 C 0.7707(5) 0.6327(4) 0.8423(4) 0.0261(9) Uani 1 1 d . U . . .
C4 C 0.9063(5) 0.7342(4) 0.8875(4) 0.0252(10) Uani 1 1 d . . . . .
C5 C 0.9742(5) 0.8293(4) 0.9936(4) 0.0328(11) Uani 1 1 d . . . . .
H5A H 1.0658 0.8913 1.0129 0.049 Uiso 1 1 calc R U . . .
H5B H 0.9775 0.7918 1.0514 0.049 Uiso 1 1 calc R U . . .
H5C H 0.9239 0.8674 0.9864 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7082(5) 0.6275(4) 0.9028(4) 0.0279(10) Uani 1 1 d . . . . .
C7 C 1.0859(5) 0.4484(5) 0.9091(6) 0.074(3) Uani 1 1 d . . . . .
H7A H 1.1331 0.4881 0.9884 0.111 Uiso 1 1 calc R U . . .
H7B H 1.1320 0.4154 0.8934 0.111 Uiso 1 1 calc R U . . .
H7C H 0.9933 0.3821 0.8832 0.111 Uiso 1 1 calc R U . . .
C8 C 1.0847(5) 0.5405(4) 0.8506(4) 0.0303(11) Uani 1 1 d . . . . .
C9 C 1.2108(4) 0.6421(4) 0.8740(4) 0.0240(10) Uani 1 1 d . . . . .
C10 C 1.2258(4) 0.7361(4) 0.8259(3) 0.0218(9) Uani 1 1 d . . . . .
C11 C 1.3652(5) 0.8389(4) 0.8569(4) 0.0331(11) Uani 1 1 d . . . . .
H11A H 1.4134 0.8050 0.8467 0.050 Uiso 1 1 calc R U . . .
H11B H 1.4143 0.8883 0.9340 0.050 Uiso 1 1 calc R U . . .
H11C H 1.3580 0.8898 0.8102 0.050 Uiso 1 1 calc R U . . .
C12 C 1.3295(4) 0.6484(4) 0.9488(4) 0.0277(10) Uani 1 1 d . . . . .
C13 C 0.8480(6) 0.8413(5) 0.4855(4) 0.0414(13) Uani 1 1 d . . . . .
H13A H 0.8878 0.9089 0.5499 0.062 Uiso 1 1 calc R U . . .
H13B H 0.7539 0.8127 0.4359 0.062 Uiso 1 1 calc R U . . .
H13C H 0.8977 0.8691 0.4472 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8553(5) 0.7389(5) 0.5218(4) 0.0297(11) Uani 1 1 d . . . . .
C15 C 0.8101(4) 0.6346(4) 0.4403(3) 0.0257(10) Uani 1 1 d . . . . .
C16 C 0.8259(5) 0.5366(4) 0.4635(4) 0.0284(10) Uani 1 1 d . . . . .
C17 C 0.7892(7) 0.4393(6) 0.3727(4) 0.0588(18) Uani 1 1 d . . . . .
H17A H 0.8641 0.4290 0.3941 0.088 Uiso 1 1 calc R U . . .
H17B H 0.7701 0.4627 0.3062 0.088 Uiso 1 1 calc R U . . .
H17C H 0.7094 0.3625 0.3584 0.088 Uiso 1 1 calc R U . . .
C18 C 0.7547(4) 0.6328(4) 0.3296(3) 0.0274(10) Uani 1 1 d . . . . .
N1 N 0.6589(4) 0.6238(4) 0.9550(3) 0.0321(9) Uani 1 1 d . . . . .
N2 N 1.4254(4) 0.6541(4) 1.0098(3) 0.0335(10) Uani 1 1 d . . . . .
N3 N 0.7078(4) 0.6327(4) 0.2412(3) 0.0341(10) Uani 1 1 d . . . . .
Ag1 Ag 0.59999(3) 0.63706(3) 0.07706(3) 0.02405(12) Uani 1 1 d . . . . .
C19 C 1.1620(5) 1.0051(5) 0.8132(4) 0.0316(11) Uani 1 1 d D . . . .
H19 H 1.1019 0.9145 0.7901 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 1.06409(19) 1.0688(2) 0.78353(14) 0.0743(6) Uani 1 1 d D . . . .
Cl2 Cl 1.27715(14) 1.06282(14) 0.95515(11) 0.0520(4) Uani 1 1 d D . . . .
Cl3 Cl 1.24726(16) 1.04337(14) 0.74172(12) 0.0494(4) Uani 1 1 d D . . . .
C20A C 0.6148(10) 0.1903(8) 0.8182(7) 0.053(3) Uani 0.587(7) 1 d D U P A 1
H20A H 0.5698 0.2141 0.8479 0.063 Uiso 0.587(7) 1 calc R U P A 1
Cl4A Cl 0.7171(5) 0.3193(4) 0.7886(4) 0.0535(10) Uani 0.587(7) 1 d D U P A 1
Cl5A Cl 0.6747(4) 0.1144(3) 0.8993(4) 0.0606(12) Uani 0.587(7) 1 d D U P A 1
Cl6A Cl 0.4936(4) 0.0920(4) 0.6825(3) 0.0702(13) Uani 0.587(7) 1 d D U P A 1
C20B C 0.5787(10) 0.1962(9) 0.7729(10) 0.043(3) Uani 0.413(7) 1 d D U P A 2
H20B H 0.5432 0.2169 0.8155 0.052 Uiso 0.413(7) 1 calc R U P A 2
Cl4B Cl 0.7542(6) 0.3242(6) 0.8338(6) 0.0499(14) Uani 0.413(7) 1 d D U P A 2
Cl5B Cl 0.6185(6) 0.0914(5) 0.8240(8) 0.087(2) Uani 0.413(7) 1 d D U P A 2
Cl6B Cl 0.4425(5) 0.1177(4) 0.6336(4) 0.0515(14) Uani 0.413(7) 1 d D U P A 2
C21A C 0.8258(8) 0.2482(9) 0.5617(6) 0.038(2) Uani 0.568(3) 1 d D U P B 1
H21A H 0.8406 0.3308 0.5723 0.045 Uiso 0.568(3) 1 calc R U P B 1
Cl7A Cl 0.8273(3) 0.2060(2) 0.4433(2) 0.0426(6) Uani 0.568(3) 1 d D U P B 1
Cl8A Cl 0.9569(3) 0.2551(3) 0.6766(2) 0.0530(8) Uani 0.568(3) 1 d D U P B 1
Cl9A Cl 0.6700(3) 0.1444(3) 0.5482(3) 0.0647(9) Uani 0.568(3) 1 d D U P B 1
C21B C 0.8012(10) 0.2342(12) 0.6003(10) 0.043(3) Uani 0.432(3) 1 d D U P B 2
H21B H 0.8394 0.3130 0.6540 0.051 Uiso 0.432(3) 1 calc R U P B 2
Cl7B Cl 0.9042(5) 0.2588(5) 0.5468(5) 0.0871(18) Uani 0.432(3) 1 d D U P B 2
Cl8B Cl 0.8010(3) 0.1281(3) 0.6712(3) 0.0596(12) Uani 0.432(3) 1 d D U P B 2
Cl9B Cl 0.6380(3) 0.1824(3) 0.4993(3) 0.0547(10) Uani 0.432(3) 1 d D U P B 2
C22A C 0.4192(8) 0.1934(9) 0.3502(7) 0.048(3) Uani 0.470(3) 1 d D U P C 1
H22A H 0.4272 0.1240 0.3670 0.058 Uiso 0.470(3) 1 calc R U P C 1
Cl11 Cl 0.4244(5) 0.2083(4) 0.2292(3) 0.0664(13) Uani 0.470(3) 1 d D U P C 1
Cl12 Cl 0.5535(3) 0.3289(3) 0.4598(2) 0.0444(9) Uani 0.470(3) 1 d D U P C 1
Cl13 Cl 0.2670(4) 0.1663(4) 0.3315(4) 0.0626(12) Uani 0.470(3) 1 d D U P C 1
C22B C 0.3250(12) 0.1993(8) 0.3237(7) 0.057(3) Uani 0.530(3) 1 d D U P C 2
H22B H 0.2429 0.2013 0.3002 0.068 Uiso 0.530(3) 1 calc R U P C 2
Cl14 Cl 0.3389(5) 0.1757(4) 0.2082(3) 0.0675(12) Uani 0.530(3) 1 d D U P C 2
Cl15 Cl 0.4650(3) 0.3390(3) 0.4251(3) 0.0586(9) Uani 0.530(3) 1 d D U P C 2
Cl16 Cl 0.3050(3) 0.0779(3) 0.3742(3) 0.0636(10) Uani 0.530(3) 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O5 2.033(3) . ?
Mg1 O1 2.034(4) . ?
Mg1 O2 2.043(3) . ?
Mg1 O4 2.047(3) . ?
Mg1 O6 2.049(3) . ?
Mg1 O3 2.056(3) . ?
O1 C2 1.249(6) . ?
O2 C4 1.261(5) . ?
O3 C8 1.244(5) . ?
O4 C10 1.247(5) . ?
O5 C16 1.255(5) . ?
O6 C14 1.248(5) . ?
C1 C2 1.511(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.428(7) . ?
C3 C6 1.407(6) . ?
C3 C4 1.435(6) . ?
C4 C5 1.490(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.166(6) . ?
C7 C8 1.513(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.428(6) . ?
C9 C10 1.423(5) . ?
C9 C12 1.426(6) . ?
C10 C11 1.514(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.151(5) . ?
C13 C14 1.502(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.429(7) . ?
C15 C18 1.420(5) . ?
C15 C16 1.436(6) . ?
C16 C17 1.495(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.140(5) . ?
N1 Ag1 2.211(4) 1_556 ?
N2 Ag1 2.211(3) 1_656 ?
N3 Ag1 2.179(3) . ?
Ag1 N2 2.211(3) 1_454 ?
Ag1 N1 2.211(4) 1_554 ?
Ag1 Ag1 3.1558(9) 2_665 ?
C19 Cl3 1.746(5) . ?
C19 Cl2 1.755(5) . ?
C19 Cl1 1.772(4) . ?
C19 H19 1.0000 . ?
C20A Cl5A 1.749(8) . ?
C20A Cl6A 1.757(9) . ?
C20A Cl4A 1.812(8) . ?
C20A H20A 1.0000 . ?
C20B Cl5B 1.784(10) . ?
C20B Cl6B 1.789(9) . ?
C20B Cl4B 1.839(10) . ?
C20B H20B 1.0000 . ?
C21A Cl7A 1.753(8) . ?
C21A Cl8A 1.759(7) . ?
C21A Cl9A 1.762(8) . ?
C21A H21A 1.0000 . ?
C21B Cl7B 1.738(9) . ?
C21B Cl9B 1.738(10) . ?
C21B Cl8B 1.772(9) . ?
C21B H21B 1.0000 . ?
C22A Cl13 1.754(8) . ?
C22A Cl12 1.759(9) . ?
C22A Cl11 1.771(9) . ?
C22A H22A 1.0000 . ?
C22B Cl16 1.744(9) . ?
C22B Cl14 1.757(9) . ?
C22B Cl15 1.757(9) . ?
C22B H22B 1.0000 . ?

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
O5 Mg1 O1 92.43(14) . . ?
O5 Mg1 O2 172.93(13) . . ?
O1 Mg1 O2 85.16(13) . . ?
O5 Mg1 O4 96.31(14) . . ?
O1 Mg1 O4 170.43(14) . . ?
O2 Mg1 O4 86.60(13) . . ?
O5 Mg1 O6 85.18(13) . . ?
O1 Mg1 O6 95.66(15) . . ?
O2 Mg1 O6 88.43(13) . . ?
O4 Mg1 O6 88.96(13) . . ?
O5 Mg1 O3 92.57(13) . . ?
O1 Mg1 O3 91.13(14) . . ?
O2 Mg1 O3 94.12(13) . . ?
O4 Mg1 O3 84.61(12) . . ?
O6 Mg1 O3 172.93(14) . . ?
C2 O1 Mg1 131.4(3) . . ?
C4 O2 Mg1 131.6(3) . . ?
C8 O3 Mg1 131.3(3) . . ?
C10 O4 Mg1 132.2(3) . . ?
C16 O5 Mg1 132.3(3) . . ?
C14 O6 Mg1 131.6(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.2(4) . . ?
O1 C2 C1 117.9(5) . . ?
C3 C2 C1 118.9(5) . . ?
C6 C3 C2 117.9(4) . . ?
C6 C3 C4 117.3(4) . . ?
C2 C3 C4 124.7(4) . . ?
O2 C4 C3 122.1(4) . . ?
O2 C4 C5 118.0(4) . . ?
C3 C4 C5 119.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C3 178.4(5) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 123.7(4) . . ?
O3 C8 C7 118.4(4) . . ?
C9 C8 C7 117.9(4) . . ?
C10 C9 C12 117.8(4) . . ?
C10 C9 C8 124.4(4) . . ?
C12 C9 C8 117.8(4) . . ?
O4 C10 C9 122.9(4) . . ?
O4 C10 C11 117.7(4) . . ?
C9 C10 C11 119.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 179.4(6) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 C15 123.2(4) . . ?
O6 C14 C13 118.8(4) . . ?
C15 C14 C13 118.0(4) . . ?
C18 C15 C14 117.2(4) . . ?
C18 C15 C16 118.2(4) . . ?
C14 C15 C16 124.5(4) . . ?
O5 C16 C15 122.5(4) . . ?
O5 C16 C17 117.8(4) . . ?
C15 C16 C17 119.7(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C15 177.7(5) . . ?
C6 N1 Ag1 170.6(4) . 1_556 ?
C12 N2 Ag1 161.5(4) . 1_656 ?
C18 N3 Ag1 172.1(4) . . ?
N3 Ag1 N2 126.91(15) . 1_454 ?
N3 Ag1 N1 121.46(14) . 1_554 ?
N2 Ag1 N1 111.63(15) 1_454 1_554 ?
N3 Ag1 Ag1 105.81(12) . 2_665 ?
N2 Ag1 Ag1 87.42(11) 1_454 2_665 ?
N1 Ag1 Ag1 74.33(11) 1_554 2_665 ?
Cl3 C19 Cl2 110.2(3) . . ?
Cl3 C19 Cl1 109.3(2) . . ?
Cl2 C19 Cl1 108.9(3) . . ?
Cl3 C19 H19 109.5 . . ?
Cl2 C19 H19 109.5 . . ?
Cl1 C19 H19 109.5 . . ?
Cl5A C20A Cl6A 110.1(6) . . ?
Cl5A C20A Cl4A 124.2(7) . . ?
Cl6A C20A Cl4A 98.2(5) . . ?
Cl5A C20A H20A 107.7 . . ?
Cl6A C20A H20A 107.7 . . ?
Cl4A C20A H20A 107.7 . . ?
Cl5B C20B Cl6B 108.0(7) . . ?
Cl5B C20B Cl4B 95.4(5) . . ?
Cl6B C20B Cl4B 131.8(9) . . ?
Cl5B C20B H20B 106.4 . . ?
Cl6B C20B H20B 106.4 . . ?
Cl4B C20B H20B 106.4 . . ?
Cl7A C21A Cl8A 109.6(4) . . ?
Cl7A C21A Cl9A 110.7(5) . . ?
Cl8A C21A Cl9A 110.3(5) . . ?
Cl7A C21A H21A 108.7 . . ?
Cl8A C21A H21A 108.7 . . ?
Cl9A C21A H21A 108.7 . . ?
Cl7B C21B Cl9B 112.3(7) . . ?
Cl7B C21B Cl8B 108.9(6) . . ?
Cl9B C21B Cl8B 110.3(6) . . ?
Cl7B C21B H21B 108.4 . . ?
Cl9B C21B H21B 108.4 . . ?
Cl8B C21B H21B 108.4 . . ?
C21B Cl8B Cl16 136.6(5) . 2_656 ?
Cl13 C22A Cl12 109.3(5) . . ?
Cl13 C22A Cl11 109.7(5) . . ?
Cl12 C22A Cl11 109.2(5) . . ?
Cl13 C22A H22A 109.6 . . ?
Cl12 C22A H22A 109.6 . . ?
Cl11 C22A H22A 109.6 . . ?
Cl16 C22B Cl14 109.3(6) . . ?
Cl16 C22B Cl15 111.3(6) . . ?
Cl14 C22B Cl15 111.1(6) . . ?
Cl16 C22B H22B 108.3 . . ?
Cl14 C22B H22B 108.3 . . ?
Cl15 C22B H22B 108.3 . . ?
C22B Cl16 Cl8B 145.3(4) . 2_656 ?

_refine_diff_density_max         0.892
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.122

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1541923'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H56 Ag2 Mg3 N8 O18, 2(C3 H7 N O), 2(C H4 O)'
_chemical_formula_sum            'C58 H78 Ag2 Mg3 N10 O22'
_chemical_formula_weight         1555.97

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   17.4437(12)
_cell_length_b                   14.1394(10)
_cell_length_c                   29.0311(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7160.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2981
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      20.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             3208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63021
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.403
_diffrn_reflns_theta_max         26.478
_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             7378
_reflns_number_gt                5505
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0286P)²+7.5647P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7378
_refine_ls_number_parameters     437
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_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
Mg1 Mg 0.86224(5) 0.44398(7) 0.89394(3) 0.0138(2) Uani 1 1 d . . . . .
Mg2 Mg 0.5000 1.0000 0.5000 0.0150(3) Uani 1 2 d S . P . .
O1 O 0.88852(12) 0.49722(15) 0.95719(7) 0.0187(5) Uani 1 1 d . . . . .
O2 O 0.77613(11) 0.37383(15) 0.92748(7) 0.0167(5) Uani 1 1 d . . . . .
O3 O 0.92951(12) 0.32775(15) 0.90315(8) 0.0206(5) Uani 1 1 d . . . . .
O4 O 0.95775(11) 0.50227(15) 0.86349(7) 0.0176(5) Uani 1 1 d . . . . .
O5 O 0.82744(12) 0.40001(14) 0.82967(7) 0.0165(5) Uani 1 1 d . . . . .
O6 O 0.80000(11) 0.56212(15) 0.88037(7) 0.0161(4) Uani 1 1 d . . . . .
O7 O 0.57413(12) 1.01527(15) 0.55343(7) 0.0183(5) Uani 1 1 d . . . . .
O8 O 0.49143(11) 0.86181(15) 0.52011(7) 0.0180(5) Uani 1 1 d . . . . .
C1 C 0.9020(2) 0.5241(3) 1.03683(11) 0.0266(8) Uani 1 1 d . . . . .
H1A H 0.9507 0.4939 1.0450 0.040 Uiso 1 1 calc R U . . .
H1B H 0.8670 0.5212 1.0632 0.040 Uiso 1 1 calc R U . . .
H1C H 0.9112 0.5904 1.0286 0.040 Uiso 1 1 calc R U . . .
C2 C 0.86692(18) 0.4734(2) 0.99664(11) 0.0183(7) Uani 1 1 d . . . . .
C3 C 0.81085(17) 0.4010(2) 1.00458(10) 0.0164(6) Uani 1 1 d . . . . .
C4 C 0.76701(16) 0.3566(2) 0.96918(10) 0.0157(6) Uani 1 1 d . . . . .
C5 C 0.70431(18) 0.2879(2) 0.98209(11) 0.0235(7) Uani 1 1 d . . . . .
H5A H 0.6575 0.3229 0.9897 0.035 Uiso 1 1 calc R U . . .
H5B H 0.7205 0.2506 1.0088 0.035 Uiso 1 1 calc R U . . .
H5C H 0.6942 0.2455 0.9561 0.035 Uiso 1 1 calc R U . . .
C6 C 0.79640(18) 0.3743(2) 1.05121(11) 0.0212(7) Uani 1 1 d . . . . .
C7 C 1.0289(2) 0.2153(2) 0.90578(12) 0.0253(8) Uani 1 1 d . . . . .
H7A H 1.0009 0.1921 0.9328 0.038 Uiso 1 1 calc R U . . .
H7B H 1.0832 0.2227 0.9135 0.038 Uiso 1 1 calc R U . . .
H7C H 1.0236 0.1699 0.8805 0.038 Uiso 1 1 calc R U . . .
C8 C 0.99657(17) 0.3090(2) 0.89126(10) 0.0165(7) Uani 1 1 d . . . . .
C9 C 1.04272(17) 0.3725(2) 0.86463(10) 0.0151(6) Uani 1 1 d . . . . .
C10 C 1.02040(17) 0.4666(2) 0.85232(10) 0.0154(6) Uani 1 1 d . . . . .
C11 C 1.07581(18) 0.5272(2) 0.82529(12) 0.0247(8) Uani 1 1 d . . . . .
H11A H 1.0727 0.5107 0.7926 0.037 Uiso 1 1 calc R U . . .
H11B H 1.1281 0.5161 0.8364 0.037 Uiso 1 1 calc R U . . .
H11C H 1.0626 0.5940 0.8294 0.037 Uiso 1 1 calc R U . . .
C12 C 1.11730(19) 0.3411(2) 0.85222(11) 0.0210(7) Uani 1 1 d . . . . .
C13 C 0.7938(2) 0.3989(2) 0.75055(11) 0.0253(8) Uani 1 1 d . . . . .
H13A H 0.8314 0.4258 0.7292 0.038 Uiso 1 1 calc R U . . .
H13B H 0.7420 0.4087 0.7384 0.038 Uiso 1 1 calc R U . . .
H13C H 0.8034 0.3309 0.7541 0.038 Uiso 1 1 calc R U . . .
C14 C 0.80094(16) 0.4468(2) 0.79681(10) 0.0147(6) Uani 1 1 d . . . . .
C15 C 0.77664(16) 0.5429(2) 0.80084(10) 0.0137(6) Uani 1 1 d . . . . .
C16 C 0.77553(17) 0.5946(2) 0.84351(10) 0.0155(6) Uani 1 1 d . . . . .
C17 C 0.7427(2) 0.6938(2) 0.84439(11) 0.0245(7) Uani 1 1 d . . . . .
H17A H 0.6926 0.6930 0.8597 0.037 Uiso 1 1 calc R U . . .
H17B H 0.7366 0.7169 0.8128 0.037 Uiso 1 1 calc R U . . .
H17C H 0.7775 0.7357 0.8612 0.037 Uiso 1 1 calc R U . . .
C18 C 0.75137(17) 0.5896(2) 0.76017(11) 0.0165(7) Uani 1 1 d . . . . .
C19 C 0.6408(2) 0.9969(3) 0.62404(14) 0.0400(10) Uani 1 1 d . . . . .
H19A H 0.6622 1.0583 0.6151 0.060 Uiso 1 1 calc R U . . .
H19B H 0.6826 0.9519 0.6293 0.060 Uiso 1 1 calc R U . . .
H19C H 0.6108 1.0041 0.6523 0.060 Uiso 1 1 calc R U . . .
C20 C 0.58993(17) 0.9607(2) 0.58606(11) 0.0187(7) Uani 1 1 d . . . . .
C21 C 0.56203(17) 0.8655(2) 0.58921(10) 0.0153(6) Uani 1 1 d . . . . .
C22 C 0.51607(17) 0.8205(2) 0.55529(11) 0.0178(7) Uani 1 1 d . . . . .
C23 C 0.4961(2) 0.7174(2) 0.56146(13) 0.0294(8) Uani 1 1 d . . . . .
H23A H 0.4514 0.7118 0.5817 0.044 Uiso 1 1 calc R U . . .
H23B H 0.5397 0.6842 0.5753 0.044 Uiso 1 1 calc R U . . .
H23C H 0.4843 0.6894 0.5314 0.044 Uiso 1 1 calc R U . . .
C24 C 0.58390(17) 0.8140(2) 0.62900(11) 0.0186(7) Uani 1 1 d . . . . .
N1 N 0.78577(17) 0.3522(2) 1.08855(9) 0.0293(7) Uani 1 1 d . . . . .
N2 N 1.17745(17) 0.3140(2) 0.84258(10) 0.0289(7) Uani 1 1 d . . . . .
N3 N 0.73344(16) 0.62625(19) 0.72657(9) 0.0233(6) Uani 1 1 d . . . . .
N4 N 0.60156(15) 0.77388(19) 0.66213(9) 0.0226(6) Uani 1 1 d . . . . .
Ag1 Ag 0.72723(2) 0.70431(2) 0.66063(2) 0.01683(8) Uani 1 1 d . . . . .
O9 O 0.40835(13) 1.03447(16) 0.54282(8) 0.0221(5) Uani 1 1 d D . . . .
H9O H 0.412(2) 1.024(3) 0.5711(7) 0.027 Uiso 1 1 d D U . . .
C25 C 0.34657(18) 1.0983(3) 0.53387(12) 0.0281(8) Uani 1 1 d . . . . .
H25A H 0.3621 1.1627 0.5421 0.042 Uiso 1 1 calc R U . . .
H25B H 0.3019 1.0799 0.5523 0.042 Uiso 1 1 calc R U . . .
H25C H 0.3333 1.0959 0.5011 0.042 Uiso 1 1 calc R U . . .
O10 O 0.40717(15) 1.00603(18) 0.63405(8) 0.0311(6) Uani 1 1 d D . . . .
H10O H 0.432(2) 1.033(3) 0.6545(10) 0.037 Uiso 1 1 d D U . . .
C26 C 0.3796(2) 0.9159(3) 0.64756(12) 0.0287(8) Uani 1 1 d . . . . .
H26A H 0.4206 0.8691 0.6444 0.043 Uiso 1 1 calc R U . . .
H26B H 0.3363 0.8980 0.6279 0.043 Uiso 1 1 calc R U . . .
H26C H 0.3626 0.9185 0.6797 0.043 Uiso 1 1 calc R U . . .
N5A N 0.5159(4) 0.1846(5) 0.7326(2) 0.0366(5) Uiso 0.484(3) 1 d D U P A 1
O11A O 0.5173(3) 0.0353(4) 0.70176(18) 0.0366(5) Uiso 0.484(3) 1 d D U P A 1
C27A C 0.5574(5) 0.2539(6) 0.7592(3) 0.0366(5) Uiso 0.484(3) 1 d D U P A 1
H27A H 0.5388 0.2535 0.7910 0.055 Uiso 0.484(3) 1 calc R U P A 1
H27B H 0.5495 0.3168 0.7458 0.055 Uiso 0.484(3) 1 calc R U P A 1
H27C H 0.6122 0.2386 0.7588 0.055 Uiso 0.484(3) 1 calc R U P A 1
C28A C 0.4380(4) 0.2053(6) 0.7198(3) 0.0366(5) Uiso 0.484(3) 1 d D U P A 1
H28A H 0.4176 0.1535 0.7011 0.055 Uiso 0.484(3) 1 calc R U P A 1
H28B H 0.4366 0.2642 0.7020 0.055 Uiso 0.484(3) 1 calc R U P A 1
H28C H 0.4068 0.2125 0.7477 0.055 Uiso 0.484(3) 1 calc R U P A 1
C29A C 0.5476(5) 0.1014(5) 0.7223(3) 0.0366(5) Uiso 0.484(3) 1 d D U P A 1
H29A H 0.5991 0.0922 0.7319 0.044 Uiso 0.484(3) 1 calc R U P A 1
O11B O 0.4738(3) 0.0986(4) 0.70337(17) 0.0366(5) Uiso 0.516(3) 1 d D U P A 2
N5B N 0.5092(4) 0.2322(5) 0.7402(2) 0.0366(5) Uiso 0.516(3) 1 d D U P A 2
C27B C 0.5696(4) 0.1867(5) 0.7678(3) 0.0366(5) Uiso 0.516(3) 1 d D U P A 2
H27D H 0.5740 0.1200 0.7589 0.055 Uiso 0.516(3) 1 calc R U P A 2
H27E H 0.5564 0.1909 0.8005 0.055 Uiso 0.516(3) 1 calc R U P A 2
H27F H 0.6186 0.2187 0.7623 0.055 Uiso 0.516(3) 1 calc R U P A 2
C28B C 0.4996(4) 0.3328(5) 0.7471(3) 0.0366(5) Uiso 0.516(3) 1 d D U P A 2
H28D H 0.4601 0.3566 0.7261 0.055 Uiso 0.516(3) 1 calc R U P A 2
H28E H 0.5482 0.3652 0.7408 0.055 Uiso 0.516(3) 1 calc R U P A 2
H28F H 0.4840 0.3449 0.7790 0.055 Uiso 0.516(3) 1 calc R U P A 2
C29B C 0.4668(5) 0.1846(5) 0.7109(3) 0.0366(5) Uiso 0.516(3) 1 d D U P A 2
H29B H 0.4283 0.2181 0.6945 0.044 Uiso 0.516(3) 1 calc R 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
Mg1 O6 2.031(2) . ?
Mg1 O1 2.037(2) . ?
Mg1 O3 2.037(2) . ?
Mg1 O2 2.047(2) . ?
Mg1 O5 2.058(2) . ?
Mg1 O4 2.058(2) . ?
Mg2 O7 2.031(2) . ?
Mg2 O7 2.031(2) 5_676 ?
Mg2 O8 2.045(2) 5_676 ?
Mg2 O8 2.045(2) . ?
Mg2 O9 2.083(2) . ?
Mg2 O9 2.083(2) 5_676 ?
O1 C2 1.252(4) . ?
O2 C4 1.245(3) . ?
O3 C8 1.248(4) . ?
O4 C10 1.246(4) . ?
O5 C14 1.250(3) . ?
O6 C16 1.240(3) . ?
O7 C20 1.253(4) . ?
O8 C22 1.253(4) . ?
C1 C2 1.500(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.434(4) . ?
C3 C4 1.426(4) . ?
C3 C6 1.428(4) . ?
C4 C5 1.511(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.143(4) . ?
C7 C8 1.501(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.432(4) . ?
C9 C12 1.421(4) . ?
C9 C10 1.431(4) . ?
C10 C11 1.511(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.152(4) . ?
C13 C14 1.509(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.429(4) . ?
C15 C18 1.423(4) . ?
C15 C16 1.438(4) . ?
C16 C17 1.515(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.148(4) . ?
C19 C20 1.505(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.433(4) . ?
C21 C24 1.418(4) . ?
C21 C22 1.421(4) . ?
C22 C23 1.509(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N4 1.159(4) . ?
N1 Ag1 2.252(3) 2_665 ?
N2 Ag1 2.275(3) 3_746 ?
N3 Ag1 2.212(3) . ?
N4 Ag1 2.403(3) . ?
Ag1 N1 2.252(3) 2_664 ?
Ag1 N2 2.275(3) 3_756 ?
O9 C25 1.429(4) . ?
O9 H9O 0.839(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O10 C26 1.417(4) . ?
O10 H10O 0.833(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N5A C29A 1.334(9) . ?
N5A C28A 1.440(9) . ?
N5A C27A 1.443(10) . ?
O11A C29A 1.228(8) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9500 . ?
O11B C29B 1.243(8) . ?
N5B C29B 1.314(9) . ?
N5B C28B 1.446(9) . ?
N5B C27B 1.471(9) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29B 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
O6 Mg1 O1 89.50(9) . . ?
O6 Mg1 O3 175.60(10) . . ?
O1 Mg1 O3 92.88(10) . . ?
O6 Mg1 O2 95.65(9) . . ?
O1 Mg1 O2 85.14(9) . . ?
O3 Mg1 O2 88.24(9) . . ?
O6 Mg1 O5 85.12(9) . . ?
O1 Mg1 O5 174.43(10) . . ?
O3 Mg1 O5 92.59(9) . . ?
O2 Mg1 O5 93.93(9) . . ?
O6 Mg1 O4 91.15(9) . . ?
O1 Mg1 O4 93.27(9) . . ?
O3 Mg1 O4 85.02(9) . . ?
O2 Mg1 O4 173.00(10) . . ?
O5 Mg1 O4 88.30(9) . . ?
O7 Mg2 O7 180.0 . 5_676 ?
O7 Mg2 O8 94.01(8) . 5_676 ?
O7 Mg2 O8 85.99(8) 5_676 5_676 ?
O7 Mg2 O8 85.99(8) . . ?
O7 Mg2 O8 94.01(8) 5_676 . ?
O8 Mg2 O8 180.0 5_676 . ?
O7 Mg2 O9 90.46(9) . . ?
O7 Mg2 O9 89.54(9) 5_676 . ?
O8 Mg2 O9 90.17(9) 5_676 . ?
O8 Mg2 O9 89.83(9) . . ?
O7 Mg2 O9 89.54(9) . 5_676 ?
O7 Mg2 O9 90.46(9) 5_676 5_676 ?
O8 Mg2 O9 89.83(9) 5_676 5_676 ?
O8 Mg2 O9 90.17(9) . 5_676 ?
O9 Mg2 O9 180.00(10) . 5_676 ?
C2 O1 Mg1 131.1(2) . . ?
C4 O2 Mg1 130.6(2) . . ?
C8 O3 Mg1 132.4(2) . . ?
C10 O4 Mg1 131.3(2) . . ?
C14 O5 Mg1 129.9(2) . . ?
C16 O6 Mg1 131.01(19) . . ?
C20 O7 Mg2 130.7(2) . . ?
C22 O8 Mg2 130.8(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.0(3) . . ?
O1 C2 C1 117.4(3) . . ?
C3 C2 C1 119.6(3) . . ?
C4 C3 C6 118.2(3) . . ?
C4 C3 C2 124.3(3) . . ?
C6 C3 C2 117.5(3) . . ?
O2 C4 C3 123.1(3) . . ?
O2 C4 C5 117.3(3) . . ?
C3 C4 C5 119.5(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C3 179.0(4) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 122.9(3) . . ?
O3 C8 C7 117.5(3) . . ?
C9 C8 C7 119.6(3) . . ?
C12 C9 C10 118.4(3) . . ?
C12 C9 C8 117.1(3) . . ?
C10 C9 C8 124.4(3) . . ?
O4 C10 C9 123.3(3) . . ?
O4 C10 C11 117.8(3) . . ?
C9 C10 C11 118.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 178.6(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 123.4(3) . . ?
O5 C14 C13 118.2(3) . . ?
C15 C14 C13 118.4(3) . . ?
C18 C15 C14 117.7(3) . . ?
C18 C15 C16 118.3(3) . . ?
C14 C15 C16 123.9(3) . . ?
O6 C16 C15 123.4(3) . . ?
O6 C16 C17 117.3(3) . . ?
C15 C16 C17 119.3(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C15 177.5(3) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 C21 123.5(3) . . ?
O7 C20 C19 118.3(3) . . ?
C21 C20 C19 118.2(3) . . ?
C24 C21 C22 119.1(3) . . ?
C24 C21 C20 116.3(3) . . ?
C22 C21 C20 124.6(3) . . ?
O8 C22 C21 123.3(3) . . ?
O8 C22 C23 117.9(3) . . ?
C21 C22 C23 118.8(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C21 178.4(3) . . ?
C6 N1 Ag1 174.0(3) . 2_665 ?
C12 N2 Ag1 154.5(3) . 3_746 ?
C18 N3 Ag1 166.9(3) . . ?
C24 N4 Ag1 115.4(2) . . ?
N3 Ag1 N1 129.19(11) . 2_664 ?
N3 Ag1 N2 109.85(10) . 3_756 ?
N1 Ag1 N2 106.11(11) 2_664 3_756 ?
N3 Ag1 N4 103.49(10) . . ?
N1 Ag1 N4 94.03(10) 2_664 . ?
N2 Ag1 N4 112.86(10) 3_756 . ?
C25 O9 Mg2 128.2(2) . . ?
C25 O9 H9O 111(2) . . ?
Mg2 O9 H9O 119(2) . . ?
O9 C25 H25A 109.5 . . ?
O9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O10 H10O 113(3) . . ?
O10 C26 H26A 109.5 . . ?
O10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29A N5A C28A 120.8(7) . . ?
C29A N5A C27A 120.8(7) . . ?
C28A N5A C27A 118.2(7) . . ?
N5A C27A H27A 109.5 . . ?
N5A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
N5A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N5A C28A H28A 109.5 . . ?
N5A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
N5A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
O11A C29A N5A 127.0(8) . . ?
O11A C29A H29A 116.5 . . ?
N5A C29A H29A 116.5 . . ?
C29B N5B C28B 121.8(7) . . ?
C29B N5B C27B 122.1(7) . . ?
C28B N5B C27B 116.1(6) . . ?
N5B C27B H27D 109.5 . . ?
N5B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
N5B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N5B C28B H28D 109.5 . . ?
N5B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
N5B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O11B C29B N5B 124.0(8) . . ?
O11B C29B H29B 118.0 . . ?
N5B C29B H29B 118.0 . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.088

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1541917'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H12 Mg N2 O4, 2(H2 O)'
_chemical_formula_sum            'C12 H16 Mg N2 O6'
_chemical_formula_weight         308.58

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'
Mg Mg 0.0486 0.0363 '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                   9.000(7)
_cell_length_b                   12.629(9)
_cell_length_c                   13.957(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.469(12)
_cell_angle_gamma                90
_cell_volume                     1569(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    526
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      21.72

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3930
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6836
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.799
_diffrn_reflns_theta_max         26.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1583
_reflns_number_gt                819
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0718P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1583
_refine_ls_number_parameters     106
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002

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
Mg1 Mg 0.5000 0.30695(11) 0.7500 0.0411(4) Uani 1 2 d S T P . .
O1 O 0.6327(2) 0.19789(15) 0.69630(15) 0.0578(6) Uani 1 1 d . . . . .
O2 O 0.6382(2) 0.41498(15) 0.70179(14) 0.0568(6) Uani 1 1 d . . . . .
C1 C 0.8194(5) 0.1065(3) 0.6276(3) 0.0962(15) Uani 1 1 d . . . . .
H1A H 0.9150 0.0964 0.6671 0.144 Uiso 1 1 calc R U . . .
H1B H 0.8331 0.1114 0.5608 0.144 Uiso 1 1 calc R U . . .
H1C H 0.7551 0.0475 0.6359 0.144 Uiso 1 1 calc R U . . .
C2 C 0.7487(4) 0.2069(3) 0.6573(2) 0.0545(9) Uani 1 1 d . . . . .
C3 C 0.8117(3) 0.3065(3) 0.6384(2) 0.0510(8) Uani 1 1 d . . . . .
C4 C 0.7517(3) 0.4057(3) 0.6602(2) 0.0576(10) Uani 1 1 d . . . . .
C5 C 0.8222(5) 0.5070(3) 0.6306(3) 0.1097(17) Uani 1 1 d . . . . .
H5A H 0.7553 0.5652 0.6358 0.165 Uiso 1 1 calc R U . . .
H5B H 0.8407 0.5009 0.5648 0.165 Uiso 1 1 calc R U . . .
H5C H 0.9154 0.5191 0.6723 0.165 Uiso 1 1 calc R U . . .
C6 C 0.9440(3) 0.3058(3) 0.5939(2) 0.0697(11) Uani 1 1 d . . . . .
N1 N 1.0500(3) 0.3050(3) 0.5579(2) 0.0999(13) Uani 1 1 d . . . . .
O3 O 0.3687(3) 0.3048(2) 0.61427(17) 0.0682(8) Uani 1 1 d D . . . .
H3A H 0.401(5) 0.268(3) 0.571(3) 0.128(18) Uiso 1 1 d D . . . .
H3B H 0.274(2) 0.305(3) 0.601(3) 0.096(15) Uiso 1 1 d 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
Mg1 O2 2.026(2) 2_656 ?
Mg1 O2 2.026(2) . ?
Mg1 O1 2.037(2) . ?
Mg1 O1 2.037(2) 2_656 ?
Mg1 O3 2.080(3) 2_656 ?
Mg1 O3 2.080(3) . ?
O1 C2 1.251(3) . ?
O2 C4 1.253(3) . ?
C1 C2 1.505(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.420(4) . ?
C3 C4 1.415(4) . ?
C3 C6 1.422(4) . ?
C4 C5 1.513(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N1 1.142(4) . ?
O3 H3A 0.842(19) . ?
O3 H3B 0.845(19) . ?

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
O2 Mg1 O2 95.37(13) 2_656 . ?
O2 Mg1 O1 177.61(8) 2_656 . ?
O2 Mg1 O1 84.91(9) . . ?
O2 Mg1 O1 84.91(9) 2_656 2_656 ?
O2 Mg1 O1 177.60(8) . 2_656 ?
O1 Mg1 O1 94.91(13) . 2_656 ?
O2 Mg1 O3 90.04(11) 2_656 2_656 ?
O2 Mg1 O3 90.99(11) . 2_656 ?
O1 Mg1 O3 92.33(11) . 2_656 ?
O1 Mg1 O3 86.63(11) 2_656 2_656 ?
O2 Mg1 O3 90.99(10) 2_656 . ?
O2 Mg1 O3 90.04(11) . . ?
O1 Mg1 O3 86.63(11) . . ?
O1 Mg1 O3 92.33(11) 2_656 . ?
O3 Mg1 O3 178.47(18) 2_656 . ?
C2 O1 Mg1 132.1(2) . . ?
C4 O2 Mg1 132.3(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 122.9(3) . . ?
O1 C2 C1 117.2(3) . . ?
C3 C2 C1 119.9(3) . . ?
C4 C3 C2 124.6(3) . . ?
C4 C3 C6 118.0(3) . . ?
C2 C3 C6 117.4(3) . . ?
O2 C4 C3 123.1(3) . . ?
O2 C4 C5 116.8(3) . . ?
C3 C4 C5 120.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C3 179.7(5) . . ?
Mg1 O3 H3A 116(3) . . ?
Mg1 O3 H3B 128(3) . . ?
H3A O3 H3B 107(4) . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1541918'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Ag Mg N3 O6, C H2 Cl2'
_chemical_formula_sum            'C19 H20 Ag Cl2 Mg N3 O6'
_chemical_formula_weight         589.46

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'
Mg Mg 0.0486 0.0363 '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                   7.5530(8)
_cell_length_b                   20.872(2)
_cell_length_c                   15.1614(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.172(2)
_cell_angle_gamma                90
_cell_volume                     2371.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2798
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.84

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20496
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         25.854
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4586
_reflns_number_gt                3788
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0171P)²+2.1623P] 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         4586
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.53586(14) 0.69433(5) 0.50154(7) 0.0129(2) Uani 1 1 d . . . . .
O1 O 0.5921(3) 0.78909(10) 0.48103(15) 0.0178(5) Uani 1 1 d . . . . .
O2 O 0.2860(3) 0.72707(10) 0.51705(14) 0.0169(5) Uani 1 1 d . . . . .
O3 O 0.6325(3) 0.70656(10) 0.63273(14) 0.0176(5) Uani 1 1 d . . . . .
O4 O 0.4601(3) 0.60529(10) 0.54145(14) 0.0171(5) Uani 1 1 d . . . . .
O5 O 0.7785(3) 0.65805(11) 0.47770(15) 0.0191(5) Uani 1 1 d . . . . .
O6 O 0.4622(3) 0.67551(11) 0.36959(14) 0.0187(5) Uani 1 1 d . . . . .
C1 C 0.5875(5) 0.90244(16) 0.4734(3) 0.0250(8) Uani 1 1 d . . . . .
H1A H 0.7140 0.8960 0.4676 0.038 Uiso 1 1 calc R U . . .
H1B H 0.5763 0.9284 0.5263 0.038 Uiso 1 1 calc R U . . .
H1C H 0.5294 0.9246 0.4206 0.038 Uiso 1 1 calc R U . . .
C2 C 0.4996(4) 0.83859(15) 0.4822(2) 0.0158(7) Uani 1 1 d . . . . .
C3 C 0.3141(4) 0.83796(15) 0.4924(2) 0.0140(7) Uani 1 1 d . . . . .
C4 C 0.2167(4) 0.78156(15) 0.5118(2) 0.0153(7) Uani 1 1 d . . . . .
C5 C 0.0253(4) 0.78860(16) 0.5275(3) 0.0233(8) Uani 1 1 d . . . . .
H5A H -0.0231 0.7465 0.5401 0.035 Uiso 1 1 calc R U . . .
H5B H -0.0439 0.8067 0.4744 0.035 Uiso 1 1 calc R U . . .
H5C H 0.0181 0.8171 0.5782 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2194(4) 0.89644(16) 0.4849(2) 0.0163(7) Uani 1 1 d . . . . .
C7 C 0.7654(5) 0.69006(17) 0.7802(2) 0.0228(8) Uani 1 1 d . . . . .
H7A H 0.8280 0.7301 0.7709 0.034 Uiso 1 1 calc R U . . .
H7B H 0.8515 0.6578 0.8055 0.034 Uiso 1 1 calc R U . . .
H7C H 0.6770 0.6976 0.8212 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6729(4) 0.66645(16) 0.6930(2) 0.0171(7) Uani 1 1 d . . . . .
C9 C 0.6313(4) 0.59955(15) 0.6826(2) 0.0173(7) Uani 1 1 d . . . . .
C10 C 0.5208(4) 0.57318(16) 0.6077(2) 0.0174(7) Uani 1 1 d . . . . .
C11 C 0.4724(5) 0.50285(17) 0.6103(2) 0.0261(8) Uani 1 1 d . . . . .
H11A H 0.3702 0.4942 0.5655 0.039 Uiso 1 1 calc R U . . .
H11B H 0.4412 0.4920 0.6694 0.039 Uiso 1 1 calc R U . . .
H11C H 0.5744 0.4768 0.5979 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6943(5) 0.55689(16) 0.7522(2) 0.0204(7) Uani 1 1 d . . . . .
C13 C 1.0208(5) 0.6087(2) 0.4190(3) 0.0334(10) Uani 1 1 d . . . . .
H13A H 1.1010 0.6395 0.3956 0.050 Uiso 1 1 calc R U . . .
H13B H 1.0214 0.5684 0.3858 0.050 Uiso 1 1 calc R U . . .
H13C H 1.0613 0.6007 0.4820 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8337(4) 0.63567(15) 0.4093(2) 0.0170(7) Uani 1 1 d . . . . .
C15 C 0.7275(4) 0.63433(15) 0.3248(2) 0.0170(7) Uani 1 1 d . . . . .
C16 C 0.5448(5) 0.65298(15) 0.3099(2) 0.0178(7) Uani 1 1 d . . . . .
C17 C 0.4464(5) 0.64561(18) 0.2185(2) 0.0264(8) Uani 1 1 d . . . . .
H17A H 0.3183 0.6516 0.2207 0.040 Uiso 1 1 calc R U . . .
H17B H 0.4676 0.6027 0.1959 0.040 Uiso 1 1 calc R U . . .
H17C H 0.4887 0.6778 0.1790 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8061(5) 0.60854(16) 0.2519(2) 0.0211(7) Uani 1 1 d . . . . .
N1 N 0.1406(4) 0.94390(14) 0.47839(19) 0.0214(6) Uani 1 1 d . . . . .
N2 N 0.7468(4) 0.52184(14) 0.8079(2) 0.0261(7) Uani 1 1 d . . . . .
N3 N 0.8708(4) 0.58813(14) 0.1934(2) 0.0264(7) Uani 1 1 d . . . . .
Ag1 Ag 1.00456(3) 0.51895(2) 0.11387(2) 0.01775(9) Uani 1 1 d . . . . .
C19 C 0.1499(6) 0.65104(19) 0.6785(3) 0.0352(10) Uani 1 1 d . . . . .
H19A H 0.2223 0.6510 0.6284 0.042 Uiso 1 1 calc R U . . .
H19B H 0.0268 0.6640 0.6552 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 0.14671(17) 0.57271(6) 0.72387(9) 0.0556(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23986(14) 0.70667(6) 0.75960(7) 0.0435(3) 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
Mg1 O6 2.047(2) . ?
Mg1 O3 2.047(2) . ?
Mg1 O2 2.048(2) . ?
Mg1 O1 2.055(2) . ?
Mg1 O5 2.056(2) . ?
Mg1 O4 2.058(2) . ?
O1 C2 1.249(4) . ?
O2 C4 1.251(4) . ?
O3 C8 1.249(4) . ?
O4 C10 1.247(4) . ?
O5 C14 1.255(4) . ?
O6 C16 1.254(4) . ?
C1 C2 1.502(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.428(4) . ?
C3 C6 1.412(4) . ?
C3 C4 1.438(4) . ?
C4 C5 1.501(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.153(4) . ?
C7 C8 1.500(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.436(4) . ?
C9 C12 1.418(5) . ?
C9 C10 1.432(5) . ?
C10 C11 1.515(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.150(4) . ?
C13 C14 1.511(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.425(5) . ?
C15 C16 1.424(5) . ?
C15 C18 1.424(5) . ?
C16 C17 1.496(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.147(4) . ?
N1 Ag1 2.287(3) 2_655 ?
N1 Ag1 2.531(3) 4_476 ?
N2 Ag1 2.259(3) 3_766 ?
N3 Ag1 2.205(3) . ?
Ag1 N2 2.259(3) 3_766 ?
Ag1 N1 2.287(3) 2_645 ?
Ag1 N1 2.531(3) 4_675 ?
C19 Cl2 1.764(4) . ?
C19 Cl1 1.775(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 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
O6 Mg1 O3 173.75(10) . . ?
O6 Mg1 O2 91.97(10) . . ?
O3 Mg1 O2 93.94(10) . . ?
O6 Mg1 O1 94.18(10) . . ?
O3 Mg1 O1 88.38(10) . . ?
O2 Mg1 O1 84.66(9) . . ?
O6 Mg1 O5 84.08(9) . . ?
O3 Mg1 O5 89.95(10) . . ?
O2 Mg1 O5 175.80(10) . . ?
O1 Mg1 O5 97.03(10) . . ?
O6 Mg1 O4 93.58(10) . . ?
O3 Mg1 O4 84.57(9) . . ?
O2 Mg1 O4 88.49(10) . . ?
O1 Mg1 O4 169.81(10) . . ?
O5 Mg1 O4 90.32(10) . . ?
C2 O1 Mg1 131.9(2) . . ?
C4 O2 Mg1 132.9(2) . . ?
C8 O3 Mg1 130.7(2) . . ?
C10 O4 Mg1 129.4(2) . . ?
C14 O5 Mg1 132.6(2) . . ?
C16 O6 Mg1 132.8(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.5(3) . . ?
O1 C2 C1 118.6(3) . . ?
C3 C2 C1 117.9(3) . . ?
C6 C3 C2 118.5(3) . . ?
C6 C3 C4 117.2(3) . . ?
C2 C3 C4 124.3(3) . . ?
O2 C4 C3 122.5(3) . . ?
O2 C4 C5 118.9(3) . . ?
C3 C4 C5 118.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C3 179.4(4) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 122.8(3) . . ?
O3 C8 C7 118.0(3) . . ?
C9 C8 C7 119.2(3) . . ?
C12 C9 C10 117.2(3) . . ?
C12 C9 C8 118.7(3) . . ?
C10 C9 C8 124.0(3) . . ?
O4 C10 C9 123.5(3) . . ?
O4 C10 C11 118.4(3) . . ?
C9 C10 C11 118.1(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 179.0(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 122.9(3) . . ?
O5 C14 C13 117.4(3) . . ?
C15 C14 C13 119.7(3) . . ?
C16 C15 C14 124.3(3) . . ?
C16 C15 C18 118.0(3) . . ?
C14 C15 C18 117.6(3) . . ?
O6 C16 C15 123.2(3) . . ?
O6 C16 C17 118.2(3) . . ?
C15 C16 C17 118.6(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C15 179.4(4) . . ?
C6 N1 Ag1 147.5(3) . 2_655 ?
C6 N1 Ag1 116.8(2) . 4_476 ?
Ag1 N1 Ag1 94.27(10) 2_655 4_476 ?
C12 N2 Ag1 144.4(3) . 3_766 ?
C18 N3 Ag1 159.1(3) . . ?
N3 Ag1 N2 111.56(11) . 3_766 ?
N3 Ag1 N1 124.43(11) . 2_645 ?
N2 Ag1 N1 111.51(10) 3_766 2_645 ?
N3 Ag1 N1 120.23(10) . 4_675 ?
N2 Ag1 N1 98.42(10) 3_766 4_675 ?
N1 Ag1 N1 85.73(10) 2_645 4_675 ?
Cl2 C19 Cl1 111.0(2) . . ?
Cl2 C19 H19A 109.4 . . ?
Cl1 C19 H19A 109.4 . . ?
Cl2 C19 H19B 109.4 . . ?
Cl1 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1541919'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Ag Mg N3 O6, C3 H6 O'
_chemical_formula_sum            'C21 H24 Ag Mg N3 O7'
_chemical_formula_weight         562.61

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'
Mg Mg 0.0486 0.0363 '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                   7.6610(8)
_cell_length_b                   20.745(2)
_cell_length_c                   15.2178(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.733(2)
_cell_angle_gamma                90
_cell_volume                     2410.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3443
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      22.99

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.907
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5427
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29276
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.379
_diffrn_reflns_theta_max         26.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4992
_reflns_number_gt                4140
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0455P)²+4.4857P] 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         4992
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Mg1 Mg 0.54364(14) 0.69508(5) 0.50335(7) 0.0177(2) Uani 1 1 d . . . . .
O1 O 0.5932(3) 0.79005(11) 0.47849(16) 0.0213(5) Uani 1 1 d . . . . .
O2 O 0.2990(3) 0.72586(11) 0.52711(16) 0.0209(5) Uani 1 1 d . . . . .
O3 O 0.6458(3) 0.70940(11) 0.63076(15) 0.0209(5) Uani 1 1 d . . . . .
O4 O 0.4838(3) 0.60473(11) 0.54650(16) 0.0242(5) Uani 1 1 d . . . . .
O5 O 0.7809(3) 0.66337(12) 0.46821(16) 0.0258(5) Uani 1 1 d . . . . .
O6 O 0.4592(3) 0.67561(12) 0.37453(15) 0.0228(5) Uani 1 1 d . . . . .
C1 C 0.5827(5) 0.90400(17) 0.4681(3) 0.0290(8) Uani 1 1 d . . . . .
H1A H 0.7070 0.8984 0.4592 0.044 Uiso 1 1 calc R U . . .
H1B H 0.5711 0.9311 0.5200 0.044 Uiso 1 1 calc R U . . .
H1C H 0.5231 0.9247 0.4161 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5010(4) 0.83911(16) 0.4819(2) 0.0189(7) Uani 1 1 d . . . . .
C3 C 0.3194(4) 0.83673(15) 0.4981(2) 0.0174(6) Uani 1 1 d . . . . .
C4 C 0.2278(4) 0.78005(16) 0.5207(2) 0.0185(7) Uani 1 1 d . . . . .
C5 C 0.0381(4) 0.78532(18) 0.5387(3) 0.0295(8) Uani 1 1 d . . . . .
H5A H -0.0051 0.7429 0.5553 0.044 Uiso 1 1 calc R U . . .
H5B H -0.0306 0.8006 0.4856 0.044 Uiso 1 1 calc R U . . .
H5C H 0.0264 0.8159 0.5870 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2241(4) 0.89529(17) 0.4926(2) 0.0208(7) Uani 1 1 d . . . . .
C7 C 0.7915(5) 0.69464(19) 0.7723(2) 0.0284(8) Uani 1 1 d . . . . .
H7A H 0.8507 0.7351 0.7598 0.043 Uiso 1 1 calc R U . . .
H7B H 0.8785 0.6628 0.7947 0.043 Uiso 1 1 calc R U . . .
H7C H 0.7080 0.7023 0.8166 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6953(4) 0.66971(17) 0.6890(2) 0.0211(7) Uani 1 1 d . . . . .
C9 C 0.6580(5) 0.60200(17) 0.6815(2) 0.0232(7) Uani 1 1 d . . . . .
C10 C 0.5458(5) 0.57392(17) 0.6118(2) 0.0254(8) Uani 1 1 d . . . . .
C11 C 0.4982(7) 0.50359(19) 0.6202(3) 0.0408(11) Uani 1 1 d . . . . .
H11A H 0.4096 0.4919 0.5727 0.061 Uiso 1 1 calc R U . . .
H11B H 0.4511 0.4963 0.6773 0.061 Uiso 1 1 calc R U . . .
H11C H 0.6029 0.4770 0.6160 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7313(5) 0.56032(19) 0.7487(2) 0.0299(8) Uani 1 1 d . . . . .
C13 C 1.0190(5) 0.6222(3) 0.3964(3) 0.0524(14) Uani 1 1 d . . . . .
H13A H 1.0795 0.6518 0.3589 0.079 Uiso 1 1 calc R U . . .
H13B H 1.0247 0.5783 0.3730 0.079 Uiso 1 1 calc R U . . .
H13C H 1.0756 0.6234 0.4565 0.079 Uiso 1 1 calc R U . . .
C14 C 0.8301(4) 0.64233(18) 0.3975(2) 0.0247(8) Uani 1 1 d . . . . .
C15 C 0.7171(4) 0.63662(15) 0.3184(2) 0.0201(7) Uani 1 1 d . . . . .
C16 C 0.5354(5) 0.65397(16) 0.3115(2) 0.0218(7) Uani 1 1 d . . . . .
C17 C 0.4337(5) 0.6467(2) 0.2239(2) 0.0318(9) Uani 1 1 d . . . . .
H17A H 0.3094 0.6551 0.2302 0.048 Uiso 1 1 calc R U . . .
H17B H 0.4476 0.6027 0.2020 0.048 Uiso 1 1 calc R U . . .
H17C H 0.4773 0.6775 0.1820 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7892(5) 0.61154(17) 0.2427(2) 0.0252(8) Uani 1 1 d . . . . .
N1 N 0.1461(4) 0.94296(15) 0.4881(2) 0.0271(7) Uani 1 1 d . . . . .
N2 N 0.7946(5) 0.52646(16) 0.8022(2) 0.0364(8) Uani 1 1 d . . . . .
N3 N 0.8485(4) 0.59122(16) 0.1818(2) 0.0328(7) Uani 1 1 d . . . . .
Ag1 Ag 0.97769(3) 0.51340(2) 0.11285(2) 0.02338(10) Uani 1 1 d . . . . .
O7 O 0.2542(6) 0.5758(2) 0.7926(3) 0.0819(13) Uani 1 1 d . . . . .
C19 C 0.2649(6) 0.6851(3) 0.7481(3) 0.0535(13) Uani 1 1 d . . . . .
H19A H 0.3411 0.6893 0.8028 0.080 Uiso 1 1 calc R U . . .
H19B H 0.1593 0.7112 0.7523 0.080 Uiso 1 1 calc R U . . .
H19C H 0.3275 0.7001 0.6983 0.080 Uiso 1 1 calc R U . . .
C20 C 0.2146(7) 0.6162(3) 0.7344(4) 0.0629(15) Uani 1 1 d . . . . .
C21 C 0.1133(7) 0.5963(4) 0.6490(4) 0.0745(18) Uani 1 1 d . . . . .
H21A H 0.1836 0.6052 0.5995 0.112 Uiso 1 1 calc R U . . .
H21B H 0.0036 0.6207 0.6415 0.112 Uiso 1 1 calc R U . . .
H21C H 0.0871 0.5501 0.6509 0.112 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
Mg1 O2 2.040(2) . ?
Mg1 O5 2.045(3) . ?
Mg1 O1 2.048(3) . ?
Mg1 O4 2.050(3) . ?
Mg1 O3 2.052(3) . ?
Mg1 O6 2.053(3) . ?
O1 C2 1.243(4) . ?
O2 C4 1.250(4) . ?
O3 C8 1.245(4) . ?
O4 C10 1.243(4) . ?
O5 C14 1.248(4) . ?
O6 C16 1.247(4) . ?
C1 C2 1.507(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.434(5) . ?
C3 C6 1.416(5) . ?
C3 C4 1.425(5) . ?
C4 C5 1.505(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.154(4) . ?
C7 C8 1.504(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.436(5) . ?
C9 C12 1.420(5) . ?
C9 C10 1.433(5) . ?
C10 C11 1.512(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.152(5) . ?
C13 C14 1.508(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.428(5) . ?
C15 C18 1.418(5) . ?
C15 C16 1.433(5) . ?
C16 C17 1.496(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.145(5) . ?
N1 Ag1 2.270(3) 2_655 ?
N1 Ag1 2.549(3) 4_476 ?
N2 Ag1 2.241(3) 3_766 ?
N3 Ag1 2.204(3) . ?
Ag1 N2 2.241(3) 3_766 ?
Ag1 N1 2.270(3) 2_645 ?
Ag1 N1 2.549(3) 4_675 ?
O7 C20 1.240(7) . ?
C19 C20 1.490(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.514(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
O2 Mg1 O5 174.98(11) . . ?
O2 Mg1 O1 85.34(10) . . ?
O5 Mg1 O1 94.51(11) . . ?
O2 Mg1 O4 89.79(10) . . ?
O5 Mg1 O4 90.97(11) . . ?
O1 Mg1 O4 171.31(11) . . ?
O2 Mg1 O3 94.10(10) . . ?
O5 Mg1 O3 90.90(10) . . ?
O1 Mg1 O3 88.46(10) . . ?
O4 Mg1 O3 84.70(10) . . ?
O2 Mg1 O6 90.52(10) . . ?
O5 Mg1 O6 84.48(10) . . ?
O1 Mg1 O6 93.53(10) . . ?
O4 Mg1 O6 93.71(11) . . ?
O3 Mg1 O6 175.10(11) . . ?
C2 O1 Mg1 131.7(2) . . ?
C4 O2 Mg1 132.0(2) . . ?
C8 O3 Mg1 130.3(2) . . ?
C10 O4 Mg1 130.2(2) . . ?
C14 O5 Mg1 132.6(2) . . ?
C16 O6 Mg1 132.4(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 122.8(3) . . ?
O1 C2 C1 118.8(3) . . ?
C3 C2 C1 118.4(3) . . ?
C6 C3 C4 117.4(3) . . ?
C6 C3 C2 117.6(3) . . ?
C4 C3 C2 125.0(3) . . ?
O2 C4 C3 122.7(3) . . ?
O2 C4 C5 118.2(3) . . ?
C3 C4 C5 119.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C3 179.9(4) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 122.9(3) . . ?
O3 C8 C7 118.1(3) . . ?
C9 C8 C7 118.9(3) . . ?
C12 C9 C10 117.6(3) . . ?
C12 C9 C8 118.3(3) . . ?
C10 C9 C8 124.0(3) . . ?
O4 C10 C9 123.3(3) . . ?
O4 C10 C11 119.0(3) . . ?
C9 C10 C11 117.7(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 178.3(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 123.4(3) . . ?
O5 C14 C13 117.7(3) . . ?
C15 C14 C13 118.9(3) . . ?
C18 C15 C14 117.8(3) . . ?
C18 C15 C16 118.3(3) . . ?
C14 C15 C16 124.0(3) . . ?
O6 C16 C15 123.2(3) . . ?
O6 C16 C17 118.7(3) . . ?
C15 C16 C17 118.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C15 179.6(4) . . ?
C6 N1 Ag1 141.0(3) . 2_655 ?
C6 N1 Ag1 123.4(3) . 4_476 ?
Ag1 N1 Ag1 93.81(10) 2_655 4_476 ?
C12 N2 Ag1 153.5(3) . 3_766 ?
C18 N3 Ag1 151.4(3) . . ?
N3 Ag1 N2 110.77(13) . 3_766 ?
N3 Ag1 N1 127.92(12) . 2_645 ?
N2 Ag1 N1 114.48(12) 3_766 2_645 ?
N3 Ag1 N1 111.67(11) . 4_675 ?
N2 Ag1 N1 98.21(12) 3_766 4_675 ?
N1 Ag1 N1 86.19(10) 2_645 4_675 ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 C19 120.2(6) . . ?
O7 C20 C21 120.4(6) . . ?
C19 C20 C21 119.4(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         1.140
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.105

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1541922'
_audit_update_record             
;
2017-04-03 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Ag Mg N3 O6, C H4 O'
_chemical_formula_sum            'C19 H22 Ag Mg N3 O7'
_chemical_formula_weight         536.57

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.0633(11)
_cell_length_b                   10.9872(8)
_cell_length_c                   14.9031(11)
_cell_angle_alpha                90
_cell_angle_beta                 117.1120(10)
_cell_angle_gamma                90
_cell_volume                     2195.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2835
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      24.19

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.992
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4441
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19985
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.519
_diffrn_reflns_theta_max         26.672
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4611
_reflns_number_gt                3899
_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       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+1.4989P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4611
_refine_ls_number_parameters     291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Mg1 Mg 0.79335(7) 0.37691(8) 0.70776(7) 0.01209(19) Uani 1 1 d . . . . .
O1 O 0.69593(14) 0.23612(16) 0.64636(14) 0.0166(4) Uani 1 1 d . . . . .
O2 O 0.73804(14) 0.38547(16) 0.81007(14) 0.0147(4) Uani 1 1 d . . . . .
O3 O 0.69386(13) 0.50970(17) 0.62744(14) 0.0169(4) Uani 1 1 d . . . . .
O4 O 0.82828(14) 0.37485(16) 0.59151(14) 0.0147(4) Uani 1 1 d . . . . .
O5 O 0.90301(13) 0.50571(16) 0.78978(13) 0.0142(4) Uani 1 1 d . . . . .
O6 O 0.90323(13) 0.25388(16) 0.78350(13) 0.0145(4) Uani 1 1 d . . . . .
C1 C 0.5753(2) 0.0812(3) 0.6078(2) 0.0212(6) Uani 1 1 d . . . . .
H1A H 0.5907 0.0685 0.5513 0.032 Uiso 1 1 calc R U . . .
H1B H 0.5038 0.0972 0.5817 0.032 Uiso 1 1 calc R U . . .
H1C H 0.5933 0.0082 0.6502 0.032 Uiso 1 1 calc R U . . .
C2 C 0.63367(19) 0.1882(2) 0.6693(2) 0.0142(6) Uani 1 1 d . . . . .
C3 C 0.61588(18) 0.2305(2) 0.75031(19) 0.0124(5) Uani 1 1 d . . . . .
C4 C 0.6684(2) 0.3291(2) 0.8157(2) 0.0140(6) Uani 1 1 d . . . . .
C5 C 0.6402(2) 0.3660(3) 0.8962(2) 0.0205(6) Uani 1 1 d . . . . .
H5A H 0.6627 0.3035 0.9490 0.031 Uiso 1 1 calc R U . . .
H5B H 0.5676 0.3747 0.8668 0.031 Uiso 1 1 calc R U . . .
H5C H 0.6721 0.4437 0.9256 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5407(2) 0.1706(2) 0.7667(2) 0.0147(6) Uani 1 1 d . . . . .
C7 C 0.5859(3) 0.6457(3) 0.5008(3) 0.0304(8) Uani 1 1 d . . . . .
H7A H 0.5585 0.6561 0.5487 0.046 Uiso 1 1 calc R U . . .
H7B H 0.5329 0.6191 0.4356 0.046 Uiso 1 1 calc R U . . .
H7C H 0.6133 0.7234 0.4924 0.046 Uiso 1 1 calc R U . . .
C8 C 0.66745(19) 0.5514(2) 0.5403(2) 0.0160(6) Uani 1 1 d . . . . .
C9 C 0.71204(19) 0.5146(2) 0.4780(2) 0.0141(5) Uani 1 1 d . . . . .
C10 C 0.79143(19) 0.4287(2) 0.50826(19) 0.0120(5) Uani 1 1 d . . . . .
C11 C 0.8375(2) 0.3994(2) 0.4396(2) 0.0174(6) Uani 1 1 d . . . . .
H11A H 0.9055 0.4319 0.4687 0.026 Uiso 1 1 calc R U . . .
H11B H 0.7975 0.4364 0.3734 0.026 Uiso 1 1 calc R U . . .
H11C H 0.8393 0.3110 0.4322 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6794(2) 0.5739(2) 0.3830(2) 0.0150(6) Uani 1 1 d . . . . .
C13 C 1.0495(2) 0.6061(2) 0.9077(2) 0.0212(6) Uani 1 1 d . . . . .
H13A H 1.0818 0.6322 0.8668 0.032 Uiso 1 1 calc R U . . .
H13B H 1.1005 0.5887 0.9765 0.032 Uiso 1 1 calc R U . . .
H13C H 1.0055 0.6709 0.9092 0.032 Uiso 1 1 calc R U . . .
C14 C 0.9893(2) 0.4932(2) 0.86255(19) 0.0140(5) Uani 1 1 d . . . . .
C15 C 1.0323(2) 0.3775(2) 0.9008(2) 0.0143(6) Uani 1 1 d . . . . .
C16 C 0.98783(19) 0.2631(2) 0.85531(19) 0.0125(5) Uani 1 1 d . . . . .
C17 C 1.0480(2) 0.1499(2) 0.8963(2) 0.0171(6) Uani 1 1 d . . . . .
H17A H 1.0076 0.0787 0.8618 0.026 Uiso 1 1 calc R U . . .
H17B H 1.0685 0.1439 0.9687 0.026 Uiso 1 1 calc R U . . .
H17C H 1.1073 0.1528 0.8853 0.026 Uiso 1 1 calc R U . . .
C18 C 1.1274(2) 0.3723(2) 0.9866(2) 0.0200(6) Uani 1 1 d . . . . .
N1 N 0.47994(18) 0.1219(2) 0.77971(19) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.65445(19) 0.6235(2) 0.30734(19) 0.0215(5) Uani 1 1 d . . . . .
N3 N 1.2021(2) 0.3647(2) 1.0579(2) 0.0264(6) Uani 1 1 d . . . . .
Ag1 Ag 0.31637(2) 0.15133(2) 0.72434(2) 0.01827(8) Uani 1 1 d . . . . .
O7 O 0.19255(16) 0.23110(19) 0.77623(16) 0.0244(5) Uani 1 1 d D . . . .
H7O H 0.155(3) 0.173(3) 0.747(3) 0.052(13) Uiso 1 1 d D . . . .
C19 C 0.1410(3) 0.3397(3) 0.7268(3) 0.0284(7) Uani 1 1 d . . . . .
H19A H 0.1816 0.4108 0.7611 0.043 Uiso 1 1 calc R U . . .
H19B H 0.0771 0.3440 0.7289 0.043 Uiso 1 1 calc R U . . .
H19C H 0.1292 0.3387 0.6564 0.043 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
Mg1 O4 2.027(2) . ?
Mg1 O6 2.034(2) . ?
Mg1 O1 2.040(2) . ?
Mg1 O3 2.043(2) . ?
Mg1 O2 2.046(2) . ?
Mg1 O5 2.094(2) . ?
O1 C2 1.251(3) . ?
O2 C4 1.253(3) . ?
O3 C8 1.258(3) . ?
O4 C10 1.253(3) . ?
O5 C14 1.264(3) . ?
O6 C16 1.240(3) . ?
C1 C2 1.504(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.428(4) . ?
C3 C6 1.424(4) . ?
C3 C4 1.431(4) . ?
C4 C5 1.499(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.150(4) . ?
C7 C8 1.507(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.431(4) . ?
C9 C10 1.426(4) . ?
C9 C12 1.427(4) . ?
C10 C11 1.509(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.150(3) . ?
C13 C14 1.502(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.423(4) . ?
C15 C18 1.422(4) . ?
C15 C16 1.440(4) . ?
C16 C17 1.496(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.145(4) . ?
N1 Ag1 2.237(2) . ?
N2 Ag1 2.594(2) 3_666 ?
N3 Ag1 2.293(3) 4_666 ?
Ag1 N3 2.293(3) 4_465 ?
Ag1 O7 2.482(2) . ?
Ag1 N2 2.594(2) 3_666 ?
O7 C19 1.431(4) . ?
O7 H7O 0.838(19) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
O4 Mg1 O6 90.25(8) . . ?
O4 Mg1 O1 91.26(8) . . ?
O6 Mg1 O1 88.97(8) . . ?
O4 Mg1 O3 85.07(8) . . ?
O6 Mg1 O3 173.69(9) . . ?
O1 Mg1 O3 95.34(8) . . ?
O4 Mg1 O2 171.84(9) . . ?
O6 Mg1 O2 96.99(8) . . ?
O1 Mg1 O2 85.13(8) . . ?
O3 Mg1 O2 87.98(8) . . ?
O4 Mg1 O5 93.63(8) . . ?
O6 Mg1 O5 84.21(8) . . ?
O1 Mg1 O5 171.62(9) . . ?
O3 Mg1 O5 91.85(8) . . ?
O2 Mg1 O5 90.85(8) . . ?
C2 O1 Mg1 132.24(18) . . ?
C4 O2 Mg1 131.65(18) . . ?
C8 O3 Mg1 131.86(18) . . ?
C10 O4 Mg1 132.11(17) . . ?
C14 O5 Mg1 131.01(17) . . ?
C16 O6 Mg1 132.91(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.1(2) . . ?
O1 C2 C1 117.8(2) . . ?
C3 C2 C1 119.1(2) . . ?
C6 C3 C2 117.7(2) . . ?
C6 C3 C4 118.0(2) . . ?
C2 C3 C4 124.3(2) . . ?
O2 C4 C3 123.3(2) . . ?
O2 C4 C5 118.1(2) . . ?
C3 C4 C5 118.6(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C3 179.7(3) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 123.1(2) . . ?
O3 C8 C7 118.2(2) . . ?
C9 C8 C7 118.7(2) . . ?
C10 C9 C12 118.5(2) . . ?
C10 C9 C8 123.7(2) . . ?
C12 C9 C8 117.6(2) . . ?
O4 C10 C9 123.7(2) . . ?
O4 C10 C11 115.9(2) . . ?
C9 C10 C11 120.3(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 178.6(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 122.9(2) . . ?
O5 C14 C13 118.0(2) . . ?
C15 C14 C13 119.1(2) . . ?
C18 C15 C14 119.0(2) . . ?
C18 C15 C16 116.8(2) . . ?
C14 C15 C16 124.2(2) . . ?
O6 C16 C15 123.6(2) . . ?
O6 C16 C17 118.5(2) . . ?
C15 C16 C17 117.9(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C15 176.8(3) . . ?
C6 N1 Ag1 134.2(2) . . ?
C12 N2 Ag1 128.6(2) . 3_666 ?
C18 N3 Ag1 160.9(3) . 4_666 ?
N1 Ag1 N3 123.07(10) . 4_465 ?
N1 Ag1 O7 142.56(8) . . ?
N3 Ag1 O7 93.67(9) 4_465 . ?
N1 Ag1 N2 87.44(8) . 3_666 ?
N3 Ag1 N2 88.98(8) 4_465 3_666 ?
O7 Ag1 N2 86.19(7) . 3_666 ?
C19 O7 Ag1 116.22(17) . . ?
C19 O7 H7O 107(3) . . ?
Ag1 O7 H7O 90(3) . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-4

