# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1904848'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council 
Spain
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H9 N2 Na O3'
_chemical_formula_sum            'C6 H9 N2 Na O3'
_chemical_formula_weight         180.14

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   5.42630(10)
_cell_length_b                   6.84400(10)
_cell_length_c                   20.3202(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     754.64(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6873
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      30.53

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.173
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            6307
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.141
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1374
_reflns_number_gt                1363
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+0.2334P] 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_abs_structure_details 
; 
 Flack x determined using 527 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.01(7)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         1374
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.89723(13) 0.73171(11) 0.73618(3) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.7897(3) 1.0085(2) 0.80292(6) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.4573(2) 1.18792(19) 0.82687(6) 0.0201(3) Uani 1 1 d . . . . .
O3 O 1.1686(3) 0.96972(19) 0.68801(6) 0.0199(3) Uani 1 1 d . . . . .
H3A H 1.342137 0.925124 0.687913 0.024 Uiso 1 1 calc R U . . .
H3B H 1.118130 1.005042 0.642722 0.024 Uiso 1 1 calc R U . . .
N1 N 0.4066(3) 0.9551(2) 0.94256(7) 0.0158(3) Uani 1 1 d . . . . .
N2 N 0.3693(3) 1.0036(2) 1.04993(8) 0.0212(4) Uani 1 1 d . . . . .
C1 C 0.5074(4) 0.9291(3) 1.00287(8) 0.0185(4) Uani 1 1 d . . . . .
H1 H 0.659964 0.864752 1.010382 0.022 Uiso 1 1 calc R U . . .
C2 C 0.1686(4) 1.0817(3) 1.01790(9) 0.0209(4) Uani 1 1 d . . . . .
H2 H 0.035365 1.146459 1.038962 0.025 Uiso 1 1 calc R U . . .
C3 C 0.1880(4) 1.0532(3) 0.95174(9) 0.0197(4) Uani 1 1 d . . . . .
H3 H 0.074213 1.092785 0.918812 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5106(4) 0.8780(3) 0.88079(8) 0.0157(4) Uani 1 1 d . . . . .
H4 H 0.659279 0.798656 0.892272 0.019 Uiso 1 1 calc R U . . .
C5 C 0.5929(3) 1.0403(3) 0.83321(8) 0.0159(4) Uani 1 1 d . . . . .
C6 C 0.3264(4) 0.7431(3) 0.84722(10) 0.0217(4) Uani 1 1 d . . . . .
H6A H 0.168887 0.811321 0.841852 0.033 Uiso 1 1 calc R U . . .
H6B H 0.301827 0.626126 0.874279 0.033 Uiso 1 1 calc R U . . .
H6C H 0.389768 0.704853 0.803938 0.033 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
Na1 O2 2.3308(15) 3_646 ?
Na1 O3 2.3909(15) 3_746 ?
Na1 O1 2.4019(15) . ?
Na1 O3 2.4041(15) . ?
Na1 O1 2.4188(15) 3_746 ?
Na1 Na1 3.6428(5) 3_756 ?
Na1 Na1 3.6428(5) 3_746 ?
O1 C5 1.252(2) . ?
O2 C5 1.256(2) . ?
O3 H3A 0.9900 . ?
O3 H3B 0.9900 . ?
N1 C1 1.354(2) . ?
N1 C3 1.375(2) . ?
N1 C4 1.474(2) . ?
N2 C1 1.318(3) . ?
N2 C2 1.376(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C6 1.523(3) . ?
C4 C5 1.539(2) . ?
C4 H4 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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 Na1 O3 97.73(5) 3_646 3_746 ?
O2 Na1 O1 102.20(6) 3_646 . ?
O3 Na1 O1 101.03(5) 3_746 . ?
O2 Na1 O3 111.65(6) 3_646 . ?
O3 Na1 O3 149.54(4) 3_746 . ?
O1 Na1 O3 81.04(5) . . ?
O2 Na1 O1 108.54(5) 3_646 3_746 ?
O3 Na1 O1 80.96(5) 3_746 3_746 ?
O1 Na1 O1 148.67(4) . 3_746 ?
O3 Na1 O1 82.18(5) . 3_746 ?
O2 Na1 Na1 117.28(5) 3_646 3_756 ?
O3 Na1 Na1 130.61(5) 3_746 3_756 ?
O1 Na1 Na1 41.09(3) . 3_756 ?
O3 Na1 Na1 40.43(3) . 3_756 ?
O1 Na1 Na1 115.39(5) 3_746 3_756 ?
O2 Na1 Na1 102.52(4) 3_646 3_746 ?
O3 Na1 Na1 40.70(3) 3_746 3_746 ?
O1 Na1 Na1 136.74(5) . 3_746 ?
O3 Na1 Na1 120.78(5) . 3_746 ?
O1 Na1 Na1 40.74(3) 3_746 3_746 ?
Na1 Na1 Na1 139.90(4) 3_756 3_746 ?
C5 O1 Na1 128.48(12) . . ?
C5 O1 Na1 130.60(12) . 3_756 ?
Na1 O1 Na1 98.17(5) . 3_756 ?
C5 O2 Na1 130.03(12) . 3_656 ?
Na1 O3 Na1 98.88(5) 3_756 . ?
Na1 O3 H3A 112.0 3_756 . ?
Na1 O3 H3A 112.0 . . ?
Na1 O3 H3B 112.0 3_756 . ?
Na1 O3 H3B 112.0 . . ?
H3A O3 H3B 109.7 . . ?
C1 N1 C3 106.85(15) . . ?
C1 N1 C4 124.67(15) . . ?
C3 N1 C4 128.36(16) . . ?
C1 N2 C2 104.89(15) . . ?
N2 C1 N1 112.09(17) . . ?
N2 C1 H1 124.0 . . ?
N1 C1 H1 124.0 . . ?
C3 C2 N2 110.49(17) . . ?
C3 C2 H2 124.8 . . ?
N2 C2 H2 124.8 . . ?
C2 C3 N1 105.68(17) . . ?
C2 C3 H3 127.2 . . ?
N1 C3 H3 127.2 . . ?
N1 C4 C6 110.31(16) . . ?
N1 C4 C5 112.80(14) . . ?
C6 C4 C5 110.31(15) . . ?
N1 C4 H4 107.7 . . ?
C6 C4 H4 107.7 . . ?
C5 C4 H4 107.7 . . ?
O1 C5 O2 126.10(17) . . ?
O1 C5 C4 115.52(16) . . ?
O2 C5 C4 118.36(16) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 0.0(2) . . . . ?
C3 N1 C1 N2 -0.1(2) . . . . ?
C4 N1 C1 N2 -176.28(16) . . . . ?
C1 N2 C2 C3 0.1(2) . . . . ?
N2 C2 C3 N1 -0.1(2) . . . . ?
C1 N1 C3 C2 0.1(2) . . . . ?
C4 N1 C3 C2 176.14(17) . . . . ?
C1 N1 C4 C6 120.69(19) . . . . ?
C3 N1 C4 C6 -54.7(2) . . . . ?
C1 N1 C4 C5 -115.45(19) . . . . ?
C3 N1 C4 C5 69.2(2) . . . . ?
Na1 O1 C5 O2 -123.81(17) . . . . ?
Na1 O1 C5 O2 33.2(3) 3_756 . . . ?
Na1 O1 C5 C4 54.3(2) . . . . ?
Na1 O1 C5 C4 -148.73(12) 3_756 . . . ?
Na1 O2 C5 O1 97.2(2) 3_656 . . . ?
Na1 O2 C5 C4 -80.88(19) 3_656 . . . ?
N1 C4 C5 O1 140.39(16) . . . . ?
C6 C4 C5 O1 -95.75(19) . . . . ?
N1 C4 C5 O2 -41.4(2) . . . . ?
C6 C4 C5 O2 82.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O2 0.99 1.98 2.8164(19) 141.0 3_746
O3 H3B N2 0.99 1.89 2.819(2) 155.6 2_674

_refine_diff_density_max         0.206
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1904849'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council 
Spain
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H13 N2 Na O2'
_chemical_formula_sum            'C9 H13 N2 Na O2'
_chemical_formula_weight         204.20

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.9371(16)
_cell_length_b                   5.9272(14)
_cell_length_c                   10.126(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.986(10)
_cell_angle_gamma                90
_cell_volume                     526.55(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3850
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      30.53

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.126
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.2
_diffrn_reflns_number            7220
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1901
_reflns_number_gt                1826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.0553P] 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_abs_structure_details 
; 
 Flack x determined using 791 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.07(12)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         1901
_refine_ls_number_parameters     129
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.40402(8) 0.21967(12) -0.00681(7) 0.0263(2) Uani 1 1 d . . . . .
O1 O 0.37746(18) 0.5389(3) 0.10926(17) 0.0413(4) Uani 1 1 d . . . . .
O2 O 0.42306(16) 0.9046(3) 0.12173(14) 0.0336(4) Uani 1 1 d . . . . .
N1 N 0.15069(19) 0.1270(3) -0.12666(18) 0.0342(4) Uani 1 1 d . . . . .
N2 N -0.09907(17) 0.1555(3) -0.19920(15) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.0366(2) 0.2629(4) -0.1735(2) 0.0299(5) Uani 1 1 d . . . . .
H1 H 0.048354 0.419845 -0.187746 0.036 Uiso 1 1 calc R U . . .
C2 C 0.0840(2) -0.0812(4) -0.12237(19) 0.0312(5) Uani 1 1 d . . . . .
H2 H 0.137578 -0.215869 -0.092611 0.037 Uiso 1 1 calc R U . . .
C3 C -0.0695(2) -0.0676(4) -0.16669(19) 0.0283(4) Uani 1 1 d . . . . .
H3 H -0.141300 -0.187300 -0.173701 0.034 Uiso 1 1 calc R U . . .
C4 C 0.35760(19) 0.7322(4) 0.15013(17) 0.0241(4) Uani 1 1 d . . . . .
C5 C 0.2464(2) 0.7629(3) 0.24840(18) 0.0236(4) Uani 1 1 d . . . . .
H5 H 0.227646 0.928323 0.255690 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3198(2) 0.6789(4) 0.38828(18) 0.0270(4) Uani 1 1 d . . . . .
H6A H 0.421740 0.749141 0.413936 0.032 Uiso 1 1 calc R U . . .
H6B H 0.334951 0.513784 0.383774 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2289(2) 0.7281(5) 0.49883(18) 0.0345(5) Uani 1 1 d . . . . .
H7 H 0.126192 0.656247 0.473160 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3110(3) 0.6230(5) 0.6310(2) 0.0535(7) Uani 1 1 d . . . . .
H8A H 0.324563 0.460952 0.618126 0.080 Uiso 1 1 calc R U . . .
H8B H 0.250204 0.646325 0.700768 0.080 Uiso 1 1 calc R U . . .
H8C H 0.410967 0.694548 0.658674 0.080 Uiso 1 1 calc R U . . .
C9 C 0.2073(4) 0.9793(5) 0.5165(3) 0.0587(8) Uani 1 1 d . . . . .
H9A H 0.306516 1.054979 0.529883 0.088 Uiso 1 1 calc R U . . .
H9B H 0.160261 1.005154 0.595115 0.088 Uiso 1 1 calc R U . . .
H9C H 0.141072 1.040176 0.436060 0.088 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
Na1 O1 2.2637(18) . ?
Na1 O2 2.2639(17) 1_545 ?
Na1 O2 2.3727(16) 2_645 ?
Na1 N1 2.4193(19) . ?
Na1 O1 2.6096(17) 2_645 ?
Na1 C4 2.7979(18) 2_645 ?
Na1 Na1 3.4140(9) 2_645 ?
Na1 Na1 3.4140(9) 2_655 ?
O1 C4 1.243(3) . ?
O2 C4 1.238(3) . ?
N1 C1 1.315(3) . ?
N1 C2 1.374(3) . ?
N2 C1 1.350(2) . ?
N2 C3 1.376(3) . ?
N2 C5 1.461(2) 2_545 ?
C1 H1 0.9500 . ?
C2 C3 1.362(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.546(2) . ?
C5 C6 1.527(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.532(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.517(4) . ?
C7 C8 1.531(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
O1 Na1 O2 113.25(6) . 1_545 ?
O1 Na1 O2 90.63(6) . 2_645 ?
O2 Na1 O2 132.72(5) 1_545 2_645 ?
O1 Na1 N1 105.64(7) . . ?
O2 Na1 N1 93.54(7) 1_545 . ?
O2 Na1 N1 119.58(7) 2_645 . ?
O1 Na1 O1 135.24(6) . 2_645 ?
O2 Na1 O1 84.83(5) 1_545 2_645 ?
O2 Na1 O1 52.27(5) 2_645 2_645 ?
N1 Na1 O1 114.02(7) . 2_645 ?
O1 Na1 C4 114.37(6) . 2_645 ?
O2 Na1 C4 109.81(6) 1_545 2_645 ?
O2 Na1 C4 26.09(6) 2_645 2_645 ?
N1 Na1 C4 118.56(6) . 2_645 ?
O1 Na1 C4 26.27(6) 2_645 2_645 ?
O1 Na1 Na1 143.73(6) . 2_645 ?
O2 Na1 Na1 43.83(4) 1_545 2_645 ?
O2 Na1 Na1 92.96(5) 2_645 2_645 ?
N1 Na1 Na1 103.78(5) . 2_645 ?
O1 Na1 Na1 41.52(4) 2_645 2_645 ?
C4 Na1 Na1 67.52(5) 2_645 2_645 ?
O1 Na1 Na1 49.84(4) . 2_655 ?
O2 Na1 Na1 135.28(6) 1_545 2_655 ?
O2 Na1 Na1 41.36(4) 2_645 2_655 ?
N1 Na1 Na1 129.23(6) . 2_655 ?
O1 Na1 Na1 87.94(5) 2_645 2_655 ?
C4 Na1 Na1 64.62(5) 2_645 2_655 ?
Na1 Na1 Na1 120.47(4) 2_645 2_655 ?
C4 O1 Na1 168.40(16) . . ?
C4 O1 Na1 85.35(12) . 2_655 ?
Na1 O1 Na1 88.64(5) . 2_655 ?
C4 O2 Na1 145.80(13) . 1_565 ?
C4 O2 Na1 96.50(12) . 2_655 ?
Na1 O2 Na1 94.81(5) 1_565 2_655 ?
C1 N1 C2 104.50(17) . . ?
C1 N1 Na1 128.97(15) . . ?
C2 N1 Na1 123.91(14) . . ?
C1 N2 C3 106.43(17) . . ?
C1 N2 C5 125.29(17) . 2_545 ?
C3 N2 C5 128.26(16) . 2_545 ?
N1 C1 N2 112.74(19) . . ?
N1 C1 H1 123.6 . . ?
N2 C1 H1 123.6 . . ?
C3 C2 N1 110.6(2) . . ?
C3 C2 H2 124.7 . . ?
N1 C2 H2 124.7 . . ?
C2 C3 N2 105.71(18) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
O2 C4 O1 125.45(16) . . ?
O2 C4 C5 116.29(19) . . ?
O1 C4 C5 118.23(19) . . ?
O2 C4 Na1 57.41(9) . 2_655 ?
O1 C4 Na1 68.38(10) . 2_655 ?
C5 C4 Na1 169.70(13) . 2_655 ?
N2 C5 C6 112.00(15) 2 . ?
N2 C5 C4 112.18(15) 2 . ?
C6 C5 C4 110.07(15) . . ?
N2 C5 H5 107.4 2 . ?
C6 C5 H5 107.4 . . ?
C4 C5 H5 107.4 . . ?
C5 C6 C7 114.93(16) . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C9 C7 C8 110.3(2) . . ?
C9 C7 C6 111.8(2) . . ?
C8 C7 C6 109.17(19) . . ?
C9 C7 H7 108.5 . . ?
C8 C7 H7 108.5 . . ?
C6 C7 H7 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.2(2) . . . . ?
Na1 N1 C1 N2 -161.69(13) . . . . ?
C3 N2 C1 N1 -0.3(2) . . . . ?
C5 N2 C1 N1 178.26(16) 2_545 . . . ?
C1 N1 C2 C3 0.0(2) . . . . ?
Na1 N1 C2 C3 163.02(13) . . . . ?
N1 C2 C3 N2 -0.1(2) . . . . ?
C1 N2 C3 C2 0.2(2) . . . . ?
C5 N2 C3 C2 -178.24(16) 2_545 . . . ?
Na1 O2 C4 O1 101.3(3) 1_565 . . . ?
Na1 O2 C4 O1 -7.3(2) 2_655 . . . ?
Na1 O2 C4 C5 -80.8(3) 1_565 . . . ?
Na1 O2 C4 C5 170.62(13) 2_655 . . . ?
Na1 O2 C4 Na1 108.5(2) 1_565 . . 2_655 ?
Na1 O1 C4 O2 -52.5(8) . . . . ?
Na1 O1 C4 O2 6.59(19) 2_655 . . . ?
Na1 O1 C4 C5 129.7(6) . . . . ?
Na1 O1 C4 C5 -171.27(14) 2_655 . . . ?
Na1 O1 C4 Na1 -59.1(7) . . . 2_655 ?
O2 C4 C5 N2 131.27(17) . . . 2 ?
O1 C4 C5 N2 -50.7(2) . . . 2 ?
Na1 C4 C5 N2 -178.6(8) 2_655 . . 2 ?
O2 C4 C5 C6 -103.3(2) . . . . ?
O1 C4 C5 C6 74.8(2) . . . . ?
Na1 C4 C5 C6 -53.2(9) 2_655 . . . ?
N2 C5 C6 C7 -62.0(2) 2 . . . ?
C4 C5 C6 C7 172.48(19) . . . . ?
C5 C6 C7 C9 -61.0(2) . . . . ?
C5 C6 C7 C8 176.8(2) . . . . ?

_refine_diff_density_max         0.163
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.027

####################################################################### 
# 
# 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 1904850'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council 
Spain
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H7 Ag N2 O2'
_chemical_formula_sum            'C6 H7 Ag N2 O2'
_chemical_formula_weight         247.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   7.3765(10)
_cell_length_b                   5.4966(7)
_cell_length_c                   9.5682(11)
_cell_angle_alpha                90
_cell_angle_beta                 112.168(6)
_cell_angle_gamma                90
_cell_volume                     359.27(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4745
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      34.00

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_F_000             240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.749
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            4131
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.298
_diffrn_reflns_theta_max         25.244
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1282
_reflns_number_gt                1269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+12.0265P] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.1(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         1282
_refine_ls_number_parameters     102
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.1877
_refine_ls_wR_factor_gt          0.1874
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5675(2) 0.4421(5) 0.12660(16) 0.0334(6) Uani 1 1 d . . . . .
O1 O 0.673(4) 0.288(4) -0.047(2) 0.054(6) Uani 1 1 d . . . . .
O2 O 0.623(4) 0.624(5) -0.184(3) 0.071(8) Uani 1 1 d . . . . .
N1 N 0.800(3) 0.440(12) -0.378(2) 0.045(3) Uani 1 1 d . U . . .
N2 N 0.689(3) 0.526(4) -0.625(2) 0.035(4) Uani 1 1 d . U . . .
C1 C 0.676(4) 0.355(5) -0.526(3) 0.043(4) Uani 1 1 d . U . . .
H1 H 0.600735 0.209343 -0.549009 0.052 Uiso 1 1 calc R U . . .
C2 C 0.807(5) 0.704(5) -0.538(3) 0.044(4) Uani 1 1 d . U . . .
H2 H 0.853924 0.842814 -0.573752 0.053 Uiso 1 1 calc R U . . .
C3 C 0.847(5) 0.648(6) -0.390(3) 0.046(4) Uani 1 1 d . U . . .
H3 H 0.902914 0.756415 -0.307300 0.056 Uiso 1 1 calc R U . . .
C4 C 0.780(5) 0.286(6) -0.253(4) 0.051(8) Uani 1 1 d . . . . .
H4 H 0.713433 0.129475 -0.295523 0.061 Uiso 1 1 calc R U . . .
C5 C 0.685(4) 0.400(4) -0.152(3) 0.038(7) Uani 1 1 d . . . . .
C6 C 0.993(6) 0.239(6) -0.155(5) 0.064(10) Uani 1 1 d . . . . .
H6A H 1.070483 0.385974 -0.150276 0.096 Uiso 1 1 calc R U . . .
H6B H 1.043224 0.105292 -0.198165 0.096 Uiso 1 1 calc R U . . .
H6C H 1.004146 0.194542 -0.052793 0.096 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.25(2) 1_556 ?
Ag1 O1 2.25(2) . ?
Ag1 O2 2.43(2) 2_645 ?
Ag1 O1 2.51(2) 2_655 ?
O1 C5 1.21(3) . ?
O2 C5 1.31(4) . ?
N1 C3 1.21(7) . ?
N1 C1 1.44(4) . ?
N1 C4 1.52(5) . ?
N2 C1 1.37(3) . ?
N2 C2 1.37(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.37(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C6 1.52(5) . ?
C4 C5 1.53(4) . ?
C4 H4 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
N2 Ag1 O1 138.3(9) 1_556 . ?
N2 Ag1 O2 86.7(8) 1_556 2_645 ?
O1 Ag1 O2 106.6(9) . 2_645 ?
N2 Ag1 O1 96.9(7) 1_556 2_655 ?
O1 Ag1 O1 117.6(6) . 2_655 ?
O2 Ag1 O1 102.0(9) 2_645 2_655 ?
C5 O1 Ag1 125(2) . . ?
C5 O1 Ag1 113(2) . 2_645 ?
Ag1 O1 Ag1 96.1(8) . 2_645 ?
C5 O2 Ag1 143(2) . 2_655 ?
C3 N1 C1 108(3) . . ?
C3 N1 C4 135(3) . . ?
C1 N1 C4 112(4) . . ?
C1 N2 C2 105(2) . . ?
C1 N2 Ag1 119.4(17) . 1_554 ?
C2 N2 Ag1 134.3(18) . 1_554 ?
N2 C1 N1 106(3) . . ?
N2 C1 H1 127.1 . . ?
N1 C1 H1 127.1 . . ?
N2 C2 C3 108(3) . . ?
N2 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
N1 C3 C2 111(3) . . ?
N1 C3 H3 124.7 . . ?
C2 C3 H3 124.7 . . ?
N1 C4 C6 101(2) . . ?
N1 C4 C5 119(3) . . ?
C6 C4 C5 107(3) . . ?
N1 C4 H4 109.8 . . ?
C6 C4 H4 109.8 . . ?
C5 C4 H4 109.8 . . ?
O1 C5 O2 123(3) . . ?
O1 C5 C4 121(2) . . ?
O2 C5 C4 116(3) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 C1 N1 -3(3) . . . . ?
Ag1 N2 C1 N1 168.4(19) 1_554 . . . ?
C3 N1 C1 N2 11(4) . . . . ?
C4 N1 C1 N2 172(3) . . . . ?
C1 N2 C2 C3 -6(3) . . . . ?
Ag1 N2 C2 C3 -175(2) 1_554 . . . ?
C1 N1 C3 C2 -15(4) . . . . ?
C4 N1 C3 C2 -170(3) . . . . ?
N2 C2 C3 N1 13(4) . . . . ?
C3 N1 C4 C6 -74(5) . . . . ?
C1 N1 C4 C6 131(3) . . . . ?
C3 N1 C4 C5 43(5) . . . . ?
C1 N1 C4 C5 -112(4) . . . . ?
Ag1 O1 C5 O2 -5(5) . . . . ?
Ag1 O1 C5 O2 111(3) 2_645 . . . ?
Ag1 O1 C5 C4 173(2) . . . . ?
Ag1 O1 C5 C4 -70(3) 2_645 . . . ?
Ag1 O2 C5 O1 -12(6) 2_655 . . . ?
Ag1 O2 C5 C4 170(3) 2_655 . . . ?
N1 C4 C5 O1 -177(3) . . . . ?
C6 C4 C5 O1 -63(4) . . . . ?
N1 C4 C5 O2 1(5) . . . . ?
C6 C4 C5 O2 115(3) . . . . ?

_refine_diff_density_max         1.853
_refine_diff_density_min         -2.689
_refine_diff_density_rms         0.289


# start Validation Reply Form ================================================


_vrf_PLAT342_2a                  
;
PROBLEM:
Alert level B
PLAT342_ALERT_3_B Low Bond Precision on  C-C Bonds ..........    0.05 Ang.
RESPONSE: This alert is a consequence that the diffracted crystal 
is of low quality, however these are the best crystals that we have 
been able to obtain.
;



_vrf_PLAT972_2a                  
;
PROBLEM: 
Alert level B
PLAT972_ALERT_2_B Check Calcd Resid. Dens.  1.52A   From C2    -2.59 eA-3 
RESPONSE: This density residual close to the C2 from the Imidazole  
heterocycle ring has no sense. A possible cause of these artifacts is 
due to the low quality of this diffracted crystal
;


_vrf_PLAT975_2a                  
;
PROBLEM: 
Alert level C
PLAT974_ALERT_2_C  Check Calcd Resid. Dens.  1.04A   From O1    1.28 eA-3     
RESPONSE: Please see our response to Alert _vrf_PLAT972 
;

_vrf_PLAT976_2a                  
;
PROBLEM: 
Alert level C
PLAT974_ALERT_2_C  Check Calcd Resid. Dens.  0.93A   From O2   -0.60 eA-3     
RESPONSE: Please see our response to Alert _vrf_PLAT972 
;


# end Validation Reply Form ==================================================


###END







