# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_Cl2_6
_database_code_depnum_ccdc_archive 'CCDC 1967241'
loop_
_audit_author_name
_audit_author_address
'Ljiljana Karanovic'
;University of Belgrade, Faculty of Mining and Geology, Laboratory for Crystallography
Serbia
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Ag Cl4 N3 O3'
_chemical_formula_sum            'C10 H6 Ag Cl4 N3 O3'
_chemical_formula_weight         465.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   16.6683(12)
_cell_length_b                   7.2365(4)
_cell_length_c                   14.3065(12)
_cell_angle_alpha                90
_cell_angle_beta                 119.049(10)
_cell_angle_gamma                90
_cell_volume                     1508.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1971
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.2833
_cell_measurement_theta_min      4.2859
_shelx_estimated_absorpt_T_max   0.709
_shelx_estimated_absorpt_T_min   0.372
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3071
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.493
_diffrn_reflns_theta_min         4.643
_diffrn_ambient_temperature      296
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1187
_reflns_number_total             1553
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0432(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.500000 0.24604(4) 0.250000 0.06326(18) Uani 1 2 d S T P . .
Cl1 Cl 0.45608(5) 0.23316(11) -0.00176(7) 0.0732(2) Uani 1 1 d . . . . .
Cl2 Cl 0.71409(5) 0.36706(12) 0.38159(5) 0.0728(3) Uani 1 1 d . . . . .
O1 O 0.43015(15) -0.0768(3) 0.18886(19) 0.0854(7) Uani 1 1 d . . . . .
O2 O 0.500000 -0.3332(5) 0.250000 0.1405(19) Uani 1 2 d S T P . .
N1 N 0.59550(14) 0.3058(3) 0.18349(16) 0.0455(5) Uani 1 1 d . . . . .
N2 N 0.500000 -0.1671(5) 0.250000 0.0637(8) Uani 1 2 d S T P . .
C1 C 0.57051(18) 0.2874(3) 0.0800(2) 0.0516(6) Uani 1 1 d . . . . .
C2 C 0.6286(2) 0.3107(5) 0.0387(2) 0.0651(7) Uani 1 1 d . . . . .
H2 H 0.607661 0.298499 -0.034232 0.078 Uiso 1 1 calc R . . . .
C3 C 0.71811(19) 0.3525(4) 0.1077(2) 0.0640(7) Uani 1 1 d . . . . .
H3 H 0.759565 0.367079 0.082302 0.077 Uiso 1 1 calc R . . . .
C4 C 0.74691(17) 0.3731(4) 0.2152(2) 0.0567(6) Uani 1 1 d . . . . .
H4 H 0.807426 0.402680 0.263655 0.068 Uiso 1 1 calc R . . . .
C5 C 0.68284(17) 0.3482(3) 0.24751(18) 0.0499(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O1 2.567(2) 2_655 ?
Ag1 O1 2.567(2) . ?
Ag1 O2 3.045(4) 1_565 ?
Ag1 N1 2.2576(19) . ?
Ag1 N1 2.2576(19) 2_655 ?
Ag1 N2 2.990(4) . ?
Cl1 Cl2 3.6117(11) 8_455 ?
Cl1 C1 1.730(3) . ?
Cl2 Cl2 3.4415(14) 7_656 ?
Cl2 C5 1.732(2) . ?
O1 N2 1.249(3) . ?
O2 N2 1.202(6) . ?
N1 C1 1.336(3) . ?
N1 C5 1.326(3) . ?
C1 C2 1.367(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ag1 O1 48.97(10) . 2_655 ?
O1 Ag1 O2 155.52(5) . 1_565 ?
O1 Ag1 O2 155.52(5) 2_655 1_565 ?
O1 Ag1 N2 24.48(5) 2_655 . ?
O1 Ag1 N2 24.48(5) . . ?
N1 Ag1 O1 91.26(8) 2_655 . ?
N1 Ag1 O1 109.07(8) . . ?
N1 Ag1 O1 109.07(8) 2_655 2_655 ?
N1 Ag1 O1 91.26(8) . 2_655 ?
N1 Ag1 O2 78.96(5) 2_655 1_565 ?
N1 Ag1 O2 78.96(5) . 1_565 ?
N1 Ag1 N1 157.91(10) 2_655 . ?
N1 Ag1 N2 101.04(5) 2_655 . ?
N1 Ag1 N2 101.04(5) . . ?
N2 Ag1 O2 180.0 . 1_565 ?
C1 Cl1 Cl2 167.21(10) . 8_455 ?
C5 Cl2 Cl2 145.62(10) . 7_656 ?
N2 O1 Ag1 97.1(2) . . ?
C1 N1 Ag1 122.94(17) . . ?
C5 N1 Ag1 121.04(16) . . ?
C5 N1 C1 115.8(2) . . ?
O1 N2 Ag1 58.43(18) . . ?
O1 N2 Ag1 58.43(18) 2_655 . ?
O1 N2 O1 116.9(4) 2_655 . ?
O2 N2 Ag1 180.0 . . ?
O2 N2 O1 121.57(18) . 2_655 ?
O2 N2 O1 121.57(18) . . ?
N1 C1 Cl1 114.8(2) . . ?
N1 C1 C2 124.1(2) . . ?
C2 C1 Cl1 121.0(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 H4 121.4 . . ?
N1 C5 Cl2 114.98(18) . . ?
N1 C5 C4 125.0(2) . . ?
C4 C5 Cl2 120.0(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
_geom_hbond_publ_flag
C2 H2 O1 0.93 2.55 3.366(4) 146.4 5_655 yes
C2 H2 O2 0.93 2.73 3.617(3) 160.7 5_655 yes
C3 H3 O1 0.93 2.52 3.181(3) 128.0 3 yes
C4 H4 O1 0.93 2.73 3.274(3) 117.9 3 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O1 N2 O1 0.003(1) . . . 2_655 ?
Ag1 O1 N2 O2 180.000(0) . . . . ?
Ag1 N1 C1 Cl1 5.3(3) . . . . ?
Ag1 N1 C1 C2 -175.5(2) . . . . ?
Ag1 N1 C5 Cl2 -3.8(3) . . . . ?
Ag1 N1 C5 C4 175.0(2) . . . . ?
Cl1 C1 C2 C3 -179.7(2) . . . . ?
Cl2 Cl1 C1 N1 5.1(6) 8_455 . . . ?
Cl2 Cl1 C1 C2 -174.1(3) 8_455 . . . ?
Cl2 Cl2 C5 N1 85.3(2) 7_656 . . . ?
Cl2 Cl2 C5 C4 -93.5(2) 7_656 . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
C1 N1 C5 Cl2 -178.84(18) . . . . ?
C1 N1 C5 C4 -0.1(4) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 Cl2 178.7(2) . . . . ?
C3 C4 C5 N1 0.0(4) . . . . ?
C5 N1 C1 Cl1 -179.71(17) . . . . ?
C5 N1 C1 C2 -0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3_Cl3_5
_database_code_depnum_ccdc_archive 'CCDC 1967246'
loop_
_audit_author_name
_audit_author_address
'Ljiljana Karanovic'
;University of Belgrade, Faculty of Mining and Geology, Laboratory for Crystallography
Serbia
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Ag2 Cl8 N6 O6'
_chemical_formula_sum            'C20 H12 Ag2 Cl8 N6 O6'
_chemical_formula_weight         931.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H6 Ag Cl4 N O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2976(5)
_cell_length_b                   13.7115(9)
_cell_length_c                   14.1141(9)
_cell_angle_alpha                73.313(6)
_cell_angle_beta                 80.742(5)
_cell_angle_gamma                81.585(5)
_cell_volume                     1509.60(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4447
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.7150
_cell_measurement_theta_min      3.0920
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 4 5 0.2656
10 -9 1 0.2280
7 1 17 0.1584
0 -9 -19 0.0637
0 8 19 0.0647
-9 10 3 0.1954
0 4 -17 0.0479
0 -3 18 0.0539
-4 -19 -9 0.0974
0 -19 -7 0.0846
0 19 7 0.0776

_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.104
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11.9605 4.1503 5.1822 -0.1360 -0.6760 0.7622
10.0082 -8.8751 1.2034 0.1042 -0.1033 1.0327
6.9751 1.1339 17.4592 0.6696 -0.6301 0.4478
0.0371 -9.0525 -18.9519 -0.6603 0.6581 0.3350
-0.0341 8.0547 19.4022 0.7124 -0.6344 -0.3047
-9.0152 9.8982 2.7623 0.0380 -0.0429 -0.9997
-0.0058 3.9443 -16.8038 -0.9453 0.1951 -0.0809
0.0019 -2.9402 18.3540 0.9914 -0.2575 0.0452
-3.9267 -19.0598 -9.1089 0.2136 0.9407 0.3231
0.0645 -19.0089 -7.4480 0.2050 0.7599 0.6195
-0.0645 19.0089 7.4480 -0.2050 -0.7599 -0.6195

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10110
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.017
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00 102.00   1.00   20.00    --   28.65  37.00 -90.00  106
  2  ω     59.00 109.00   1.00   20.00    --   28.65 179.00   0.00   50
  3  ω     -4.00  39.00   1.00   20.00    --   28.65  77.00 -60.00   43
  4  ω    -35.00  43.00   1.00   20.00    --   28.65 -37.00  90.00   78
  5  ω    -86.00   2.00   1.00   20.00    --  -31.31 -77.00 150.00   88
  6  ω    -61.00   2.00   1.00   20.00    --  -31.31 -77.00  60.00   63
  7  ω    -58.00  42.00   1.00   20.00    --  -31.31  37.00  30.00  100
  8  ω   -114.00 -60.00   1.00   20.00    --  -31.31 179.00  90.00   54
  9  ω    -81.00   2.00   1.00   20.00    --  -31.31 -77.00 -30.00   83
 10  ω   -101.00  -8.00   1.00   20.00    --  -31.31 142.00   6.00   93
 11  ω   -103.00  31.00   1.00   20.00    --  -31.31   0.00 -30.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0222266000
_diffrn_orient_matrix_UB_12      -0.0301352000
_diffrn_orient_matrix_UB_13      0.0491896000
_diffrn_orient_matrix_UB_21      -0.0368826000
_diffrn_orient_matrix_UB_22      -0.0325598000
_diffrn_orient_matrix_UB_23      -0.0192431000
_diffrn_orient_matrix_UB_31      0.0757116000
_diffrn_orient_matrix_UB_32      -0.0313263000
_diffrn_orient_matrix_UB_33      -0.0025654000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7582
_reflns_number_total             10110
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0127(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         10110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4858(7)
 0.5142(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C18(H18), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.52969(4) 0.16362(3) 0.24471(3) 0.05285(14) Uani 1 1 d . . . . .
Ag2 Ag -0.00973(5) 0.34230(3) 0.25653(3) 0.05679(14) Uani 1 1 d . . . . .
Cl1 Cl 0.59844(15) 0.09019(12) 0.66290(9) 0.0603(4) Uani 1 1 d . . . . .
Cl2 Cl -0.00920(14) 0.09839(11) 0.57069(11) 0.0636(4) Uani 1 1 d . . . . .
Cl3 Cl 0.79759(16) 0.13566(16) -0.15108(11) 0.0880(6) Uani 1 1 d . . . . .
Cl4 Cl 0.14726(15) 0.12565(13) -0.04810(12) 0.0738(4) Uani 1 1 d . . . . .
Cl5 Cl -0.55400(14) 0.36832(12) 0.56149(12) 0.0727(4) Uani 1 1 d . . . . .
Cl6 Cl 0.05432(15) 0.35955(14) 0.65140(10) 0.0746(5) Uani 1 1 d . . . . .
Cl7 Cl 0.24212(14) 0.40698(12) -0.16305(9) 0.0634(4) Uani 1 1 d . . . . .
Cl8 Cl -0.41025(14) 0.39874(10) -0.06139(10) 0.0573(3) Uani 1 1 d . . . . .
O1 O 0.8014(4) 0.1811(3) 0.2882(3) 0.0706(11) Uani 1 1 d . . . . .
O2 O 0.8782(5) 0.0714(3) 0.2039(3) 0.0769(11) Uani 1 1 d . . . . .
O3 O 1.0581(4) 0.1409(3) 0.2508(3) 0.0619(9) Uani 1 1 d . . . . .
O4 O 0.2976(5) 0.3263(3) 0.2150(3) 0.0734(11) Uani 1 1 d . . . . .
O5 O 0.5085(4) 0.3690(3) 0.2550(3) 0.0690(10) Uani 1 1 d . . . . .
O6 O 0.2674(5) 0.4412(3) 0.2947(3) 0.0758(11) Uani 1 1 d . . . . .
N1 N 0.4227(4) 0.1380(3) 0.4087(3) 0.0417(9) Uani 1 1 d . . . . .
N2 N 0.5080(5) 0.1347(3) 0.0989(3) 0.0432(9) Uani 1 1 d . . . . .
N3 N -0.1156(5) 0.3627(3) 0.4057(3) 0.0459(9) Uani 1 1 d . . . . .
N4 N -0.0413(5) 0.3630(3) 0.0949(3) 0.0438(9) Uani 1 1 d . . . . .
N5 N 0.9138(4) 0.1298(3) 0.2476(3) 0.0456(9) Uani 1 1 d . . . . .
N6 N 0.3589(4) 0.3803(3) 0.2554(3) 0.0455(9) Uani 1 1 d . . . . .
C1 C 0.5219(5) 0.1272(3) 0.4777(3) 0.0394(10) Uani 1 1 d . . . . .
H1 H 0.633090 0.133918 0.457951 0.047 Uiso 1 1 calc R . . . .
C2 C 0.4625(5) 0.1065(3) 0.5776(3) 0.0376(10) Uani 1 1 d . . . . .
C3 C 0.2987(5) 0.0966(4) 0.6087(3) 0.0435(11) Uani 1 1 d . . . . .
H3 H 0.257229 0.081647 0.675980 0.052 Uiso 1 1 calc R . . . .
C4 C 0.1987(5) 0.1096(3) 0.5365(4) 0.0433(11) Uani 1 1 d . . . . .
C5 C 0.2626(5) 0.1299(3) 0.4369(3) 0.0432(11) Uani 1 1 d . . . . .
H5 H 0.193140 0.138000 0.389017 0.052 Uiso 1 1 calc R . . . .
C6 C 0.6398(5) 0.1339(3) 0.0301(3) 0.0417(11) Uani 1 1 d . . . . .
H6 H 0.743429 0.133111 0.047604 0.050 Uiso 1 1 calc R . . . .
C7 C 0.6254(5) 0.1343(4) -0.0644(3) 0.0454(12) Uani 1 1 d . . . . .
C8 C 0.4734(6) 0.1330(4) -0.0923(4) 0.0514(13) Uani 1 1 d . . . . .
H8 H 0.461419 0.133571 -0.156892 0.062 Uiso 1 1 calc R . . . .
C9 C 0.3416(5) 0.1308(4) -0.0198(4) 0.0458(12) Uani 1 1 d . . . . .
C10 C 0.3607(6) 0.1328(4) 0.0748(4) 0.0475(12) Uani 1 1 d . . . . .
H10 H 0.269026 0.132818 0.122419 0.057 Uiso 1 1 calc R . . . .
C11 C -0.2774(6) 0.3629(4) 0.4351(4) 0.0488(12) Uani 1 1 d . . . . .
H11 H -0.346351 0.360895 0.390040 0.059 Uiso 1 1 calc R . . . .
C12 C -0.3436(5) 0.3659(4) 0.5287(4) 0.0470(12) Uani 1 1 d . . . . .
C13 C -0.2451(5) 0.3656(4) 0.5988(4) 0.0471(12) Uani 1 1 d . . . . .
H13 H -0.288686 0.366296 0.663566 0.056 Uiso 1 1 calc R . . . .
C14 C -0.0796(5) 0.3642(4) 0.5679(3) 0.0436(11) Uani 1 1 d . . . . .
C15 C -0.0178(5) 0.3636(4) 0.4719(3) 0.0428(11) Uani 1 1 d . . . . .
H15 H 0.094709 0.363805 0.452467 0.051 Uiso 1 1 calc R . . . .
C16 C 0.0884(5) 0.3728(3) 0.0236(3) 0.0407(11) Uani 1 1 d . . . . .
H16 H 0.193311 0.366593 0.041430 0.049 Uiso 1 1 calc R . . . .
C17 C 0.0695(5) 0.3914(4) -0.0740(3) 0.0404(11) Uani 1 1 d . . . . .
C18 C -0.0830(5) 0.4007(4) -0.1042(3) 0.0416(11) Uani 1 1 d . . . . .
H18 H -0.096324 0.414467 -0.171150 0.050 Uiso 1 1 calc R . . . .
C19 C -0.2134(5) 0.3888(3) -0.0312(3) 0.0401(11) Uani 1 1 d . . . . .
C20 C -0.1908(5) 0.3697(4) 0.0674(3) 0.0443(11) Uani 1 1 d . . . . .
H20 H -0.281423 0.361122 0.116060 0.053 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Cl1 3.6019(15) 2_656 ?
Ag1 O1 2.491(4) . ?
Ag1 O2 3.017(4) . ?
Ag1 O4 2.706(4) . ?
Ag1 O5 2.840(4) . ?
Ag1 N1 2.288(3) . ?
Ag1 N2 2.244(4) . ?
Ag2 Cl7 3.6811(15) 2_565 ?
Ag2 O3 2.758(4) 1_455 ?
Ag2 O4 2.514(4) . ?
Ag2 O6 3.024(4) . ?
Ag2 N3 2.226(4) . ?
Ag2 N4 2.270(4) . ?
Cl1 Cl2 3.3114(17) 1_655 ?
Cl1 Cl3 3.5567(18) 1_556 ?
Cl1 C2 1.726(4) . ?
Cl2 C4 1.732(4) . ?
Cl3 Cl4 3.4170(19) 1_655 ?
Cl3 C7 1.723(5) . ?
Cl4 C9 1.739(4) . ?
Cl5 Cl6 3.2996(18) 1_455 ?
Cl5 C12 1.730(4) . ?
Cl6 Cl7 3.5068(18) 1_556 ?
Cl6 C14 1.728(4) . ?
Cl7 Cl8 3.3963(17) 1_655 ?
Cl7 C17 1.741(4) . ?
Cl8 C19 1.730(4) . ?
O1 N5 1.249(5) . ?
O2 N5 1.233(5) . ?
O3 N5 1.238(4) . ?
O4 N6 1.257(5) . ?
O5 N6 1.227(4) . ?
O6 N6 1.235(4) . ?
N1 C1 1.337(5) . ?
N1 C5 1.336(5) . ?
N2 C6 1.341(5) . ?
N2 C10 1.326(6) . ?
N3 C11 1.340(6) . ?
N3 C15 1.336(5) . ?
N4 C16 1.344(6) . ?
N4 C20 1.341(5) . ?
C1 C2 1.377(6) . ?
C2 C3 1.374(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.382(6) . ?
C6 C7 1.357(6) . ?
C7 C8 1.384(6) . ?
C8 C9 1.370(6) . ?
C9 C10 1.378(6) . ?
C11 C12 1.356(7) . ?
C12 C13 1.380(6) . ?
C13 C14 1.371(6) . ?
C14 C15 1.371(6) . ?
C16 C17 1.357(6) . ?
C17 C18 1.377(6) . ?
C18 C19 1.362(6) . ?
C19 C20 1.379(6) . ?

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 Ag1 Cl1 114.86(9) . 2_656 ?
O1 Ag1 O2 44.50(11) . . ?
O1 Ag1 O4 120.05(12) . . ?
O1 Ag1 O5 75.00(11) . . ?
O2 Ag1 Cl1 89.44(8) . 2_656 ?
O4 Ag1 Cl1 118.85(9) . 2_656 ?
O4 Ag1 O2 150.13(12) . . ?
O4 Ag1 O5 45.07(10) . . ?
O5 Ag1 Cl1 150.77(7) . 2_656 ?
O5 Ag1 O2 113.11(10) . . ?
N1 Ag1 Cl1 71.12(10) . 2_656 ?
N1 Ag1 O1 89.62(13) . . ?
N1 Ag1 O2 116.35(12) . . ?
N1 Ag1 O4 84.14(13) . . ?
N1 Ag1 O5 81.91(12) . . ?
N2 Ag1 Cl1 81.00(10) . 2_656 ?
N2 Ag1 O1 120.98(13) . . ?
N2 Ag1 O2 82.32(12) . . ?
N2 Ag1 O4 92.30(12) . . ?
N2 Ag1 O5 118.85(13) . . ?
N2 Ag1 N1 145.56(14) . . ?
O3 Ag2 Cl7 147.24(7) 1_455 2_565 ?
O3 Ag2 O6 116.71(9) 1_455 . ?
O4 Ag2 Cl7 118.45(9) . 2_565 ?
O4 Ag2 O3 78.15(11) . 1_455 ?
O4 Ag2 O6 44.50(11) . . ?
O6 Ag2 Cl7 91.79(7) . 2_565 ?
N3 Ag2 Cl7 83.97(10) . 2_565 ?
N3 Ag2 O3 114.35(13) . 1_455 ?
N3 Ag2 O4 118.09(13) . . ?
N3 Ag2 O6 81.65(12) . . ?
N3 Ag2 N4 148.75(14) . . ?
N4 Ag2 Cl7 71.26(10) . 2_565 ?
N4 Ag2 O3 81.00(12) . 1_455 ?
N4 Ag2 O4 90.94(13) . . ?
N4 Ag2 O6 116.96(12) . . ?
Cl2 Cl1 Cl3 74.04(4) 1_655 1_556 ?
C2 Cl1 Cl2 116.03(15) . 1_655 ?
C2 Cl1 Cl3 160.24(16) . 1_556 ?
C4 Cl2 Cl1 171.79(17) . 1_455 ?
C7 Cl3 Cl4 111.56(16) . 1_655 ?
C9 Cl4 Cl3 168.71(19) . 1_455 ?
C12 Cl5 Cl6 173.19(19) . 1_455 ?
C14 Cl6 Cl7 163.30(17) . 1_556 ?
C17 Cl7 Cl8 112.31(16) . 1_655 ?
C19 Cl8 Cl7 168.51(17) . 1_455 ?
N5 O1 Ag1 110.8(3) . . ?
N5 O2 Ag1 85.0(3) . . ?
Ag2 O4 Ag1 132.54(16) . . ?
N6 O4 Ag1 97.7(3) . . ?
N6 O4 Ag2 110.1(3) . . ?
N6 O5 Ag1 92.0(3) . . ?
N6 O6 Ag2 85.4(3) . . ?
C1 N1 Ag1 119.9(3) . . ?
C5 N1 Ag1 120.6(3) . . ?
C5 N1 C1 119.4(4) . . ?
C6 N2 Ag1 120.5(3) . . ?
C10 N2 Ag1 119.6(3) . . ?
C10 N2 C6 119.3(4) . . ?
C11 N3 Ag2 120.7(3) . . ?
C15 N3 Ag2 120.6(3) . . ?
C15 N3 C11 118.3(4) . . ?
C16 N4 Ag2 121.0(3) . . ?
C20 N4 Ag2 120.9(3) . . ?
C20 N4 C16 118.1(4) . . ?
O2 N5 O1 119.3(4) . . ?
O2 N5 O3 122.0(4) . . ?
O3 N5 O1 118.7(4) . . ?
O5 N6 O4 118.0(4) . . ?
O5 N6 O6 122.8(4) . . ?
O6 N6 O4 119.2(4) . . ?
N1 C1 C2 121.3(4) . . ?
C1 C2 Cl1 118.8(3) . . ?
C3 C2 Cl1 120.7(3) . . ?
C3 C2 C1 120.5(4) . . ?
C4 C3 C2 117.2(4) . . ?
C3 C4 Cl2 119.6(4) . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 Cl2 119.7(4) . . ?
N1 C5 C4 120.8(4) . . ?
N2 C6 C7 121.5(4) . . ?
C6 C7 Cl3 120.0(4) . . ?
C6 C7 C8 120.7(4) . . ?
C8 C7 Cl3 119.3(4) . . ?
C9 C8 C7 116.4(4) . . ?
C8 C9 Cl4 119.2(4) . . ?
C8 C9 C10 121.2(4) . . ?
C10 C9 Cl4 119.7(4) . . ?
N2 C10 C9 120.8(4) . . ?
N3 C11 C12 122.0(4) . . ?
C11 C12 Cl5 119.8(4) . . ?
C11 C12 C13 120.8(4) . . ?
C13 C12 Cl5 119.4(4) . . ?
C14 C13 C12 116.5(4) . . ?
C13 C14 Cl6 119.9(3) . . ?
C13 C14 C15 120.9(4) . . ?
C15 C14 Cl6 119.2(3) . . ?
N3 C15 C14 121.5(4) . . ?
N4 C16 C17 121.3(4) . . ?
C16 C17 Cl7 119.1(3) . . ?
C16 C17 C18 121.6(4) . . ?
C18 C17 Cl7 119.4(4) . . ?
C19 C18 C17 116.6(4) . . ?
C18 C19 Cl8 120.3(3) . . ?
C18 C19 C20 120.6(4) . . ?
C20 C19 Cl8 119.1(4) . . ?
N4 C20 C19 121.7(4) . . ?

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
_geom_hbond_publ_flag
C1 H1 O1 0.93 2.53 3.233(5) 132.5 . yes
C3 H3 O2 0.93 2.56 3.270(6) 133.0 2_656 yes
C5 H5 O3 0.93 2.39 3.306(5) 168.9 1_455 yes
C6 H6 O2 0.93 2.51 3.244(6) 136.5 . yes
C8 H8 Cl1 0.93 2.80 3.632(5) 149.0 1_554 yes
C10 H10 O3 0.93 2.32 3.249(6) 173.4 1_455 yes
C11 H11 O5 0.93 2.38 3.304(6) 171.0 1_455 yes
C15 H15 O6 0.93 2.49 3.209(6) 134.2 . yes
C16 H16 O4 0.93 2.61 3.304(5) 131.7 . yes
C18 H18 Cl6 0.93 2.86 3.630(5) 140.5 1_554 yes
C18 H18 O6 0.93 2.64 3.357(6) 134.5 2_565 yes
C20 H20 O5 0.93 2.42 3.332(5) 166.5 1_455 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.768
_oxdiff_exptl_absorpt_empirical_full_min 0.823
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4858(7) 8633 23034 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5142(7) 8672 23034 nmt -1.0000 -0.0002 -0.0001 -0.0007 -0.9997 -0.0000
-0.4133 -0.5550 0.9997

_twin_special_details            
;
Component 2 rotated by -179.9718° 
 around [-0.00 -0.00 1.00] (reciprocal) or [-0.20 -0.26 0.95] (direct)
;
####################################################################### 
# 
# 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_6_Br3_5
_database_code_depnum_ccdc_archive 'CCDC 1967243'
loop_
_audit_author_name
_audit_author_address
'Ljiljana Karanovic'
;University of Belgrade, Faculty of Mining and Geology, Laboratory for Crystallography
Serbia
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_6_Br3_5             
;
PROBLEM: Short Inter HL..A Contact  Br1      ..O2       .       3.01 Ang.
RESPONSE: This contact was noted and reported as a Br...O halogen bond.
;
# Added during the CSD deposition process: Friday 03 July 2020 03:25 PM
# end Validation Reply Form

_audit_creation_date             2020-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Ag Br4 N3 O3'
_chemical_formula_sum            'C10 H6 Ag Br4 N3 O3'
_chemical_formula_weight         643.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H6 Ag Br4 N3 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   8.1687(6)
_cell_length_b                   13.9793(10)
_cell_length_c                   14.6804(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1676.39(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.1220
_cell_measurement_theta_min      3.8170
_shelx_estimated_absorpt_T_max   0.258
_shelx_estimated_absorpt_T_min   0.069
_exptl_absorpt_coefficient_mu    10.746
_exptl_absorpt_correction_T_max  0.231
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 20 -1 0.0926
0 -20 -2 0.0765
-9 -1 12 0.1743
-9 -1 -13 0.2178
9 1 13 0.2284
0 3 21 0.1314
10 1 -11 0.2294
0 -18 8 0.1015
0 18 -9 0.1063
-4 -18 2 0.1322
0 14 14 0.0892
0 7 -19 0.0958
0 -3 -21 0.1074

_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.173
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0667 19.9125 -0.8072 -0.7456 -0.6556 -0.1933
0.0737 -19.8946 -2.1681 0.8021 0.5557 0.2799
-8.9685 -1.1328 11.8037 -0.5949 0.7156 0.2605
-8.9101 -0.9832 -12.9906 -0.1239 -0.1175 0.9826
8.9101 0.9832 12.9906 0.1239 0.1175 -0.9826
-0.0594 2.8603 20.8549 -0.5103 0.6065 -0.6399
9.9599 1.1341 -10.8021 0.6213 -0.7139 -0.3556
0.0434 -17.9638 7.7681 0.5372 0.8267 -0.0311
-0.0411 17.9698 -8.7599 -0.5184 -0.8600 0.0600
-3.9176 -17.9570 1.7782 0.4694 0.7532 0.4071
-0.0811 13.8508 14.0140 -0.7988 0.0309 -0.5599
0.0202 7.0810 -18.7791 0.0904 -0.8510 0.4711
0.0594 -2.8603 -20.8549 0.5103 -0.6065 0.6399

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6948
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         3.204
_diffrn_ambient_temperature      296
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     69.00 109.00   1.00   50.00    --   28.65 179.00   0.00   40
  2  ω    -98.00  -5.00   1.00   50.00    --  -31.31 -37.00 -60.00   93
  3  ω    -78.00   0.00   1.00   50.00    --  -31.31 109.00  87.00   78
  4  ω    -85.00 -37.00   1.00   50.00    --  -31.31 -37.00  30.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0459778000
_diffrn_orient_matrix_UB_12      -0.0380623000
_diffrn_orient_matrix_UB_13      -0.0191155000
_diffrn_orient_matrix_UB_21      -0.0319186000
_diffrn_orient_matrix_UB_22      -0.0316817000
_diffrn_orient_matrix_UB_23      0.0333338000
_diffrn_orient_matrix_UB_31      -0.0662672000
_diffrn_orient_matrix_UB_32      -0.0111183000
_diffrn_orient_matrix_UB_33      -0.0293493000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2749
_reflns_number_total             3269
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(9)
_refine_ls_extinction_coef       0.0046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+0.0567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C1(H1), C8(H8), C10(H10), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.26111(9) 0.72251(4) 0.42309(4) 0.0683(2) Uani 1 1 d . . . . .
Br3 Br -0.03794(12) 1.09530(7) 0.33563(7) 0.0762(3) Uani 1 1 d . . . . .
Br1 Br -0.01241(12) 0.40187(9) 0.63631(7) 0.0813(3) Uani 1 1 d . . . . .
Br4 Br 0.34252(12) 0.91039(9) 0.06542(6) 0.0831(3) Uani 1 1 d . . . . .
Br2 Br 0.25018(15) 0.32534(7) 0.28651(7) 0.0815(3) Uani 1 1 d . . . . .
N1 N 0.2046(8) 0.5661(4) 0.4405(4) 0.0546(16) Uani 1 1 d . . . . .
N3 N 0.6356(11) 0.6910(5) 0.3989(4) 0.0646(19) Uani 1 1 d . . . . .
O3 O 0.5508(8) 0.7258(6) 0.4613(4) 0.093(2) Uani 1 1 d . . . . .
N2 N 0.2110(9) 0.8426(5) 0.3252(4) 0.0580(17) Uani 1 1 d . . . . .
C5 C 0.1269(10) 0.5339(6) 0.5139(5) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.096856 0.577785 0.558463 0.069 Uiso 1 1 calc R . . . .
O2 O 0.5655(9) 0.6603(5) 0.3304(4) 0.085(2) Uani 1 1 d . . . . .
O1 O 0.7834(9) 0.6874(7) 0.4104(6) 0.122(3) Uani 1 1 d . . . . .
C7 C 0.2503(9) 0.9165(6) 0.1837(4) 0.0569(19) Uani 1 1 d . . . . .
C6 C 0.2775(10) 0.8427(6) 0.2428(5) 0.0560(19) Uani 1 1 d . . . . .
H6 H 0.343475 0.791838 0.224919 0.067 Uiso 1 1 calc R . . . .
C2 C 0.2010(8) 0.4081(6) 0.3823(5) 0.0511(18) Uani 1 1 d . . . . .
C1 C 0.2431(10) 0.5040(5) 0.3756(5) 0.0500(16) Uani 1 1 d . . . . .
H1 H 0.299694 0.525188 0.324491 0.060 Uiso 1 1 calc R . . . .
C8 C 0.1557(9) 0.9942(6) 0.2079(5) 0.0548(19) Uani 1 1 d . . . . .
H8 H 0.136147 1.044452 0.167818 0.066 Uiso 1 1 calc R . . . .
C4 C 0.0892(9) 0.4407(6) 0.5271(5) 0.0524(19) Uani 1 1 d . . . . .
C10 C 0.1185(10) 0.9165(6) 0.3515(5) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.071293 0.916150 0.409199 0.070 Uiso 1 1 calc R . . . .
C9 C 0.0921(9) 0.9932(5) 0.2943(5) 0.0495(17) Uani 1 1 d . . . . .
C3 C 0.1232(10) 0.3759(6) 0.4598(5) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.094591 0.311810 0.466158 0.068 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.249(6) . ?
Ag1 O3 2.433(7) . ?
Ag1 O3 2.520(6) 4_466 ?
Ag1 N2 2.248(6) . ?
Ag1 O2 2.965(7) . ?
Ag1 O1 2.756(7) 4_466 ?
Br3 Br4 3.7329(13) 2_575 ?
Br3 C9 1.880(8) . ?
Br1 O2 3.010(5) 2_565 ?
Br1 C4 1.885(7) . ?
Br4 C7 1.895(7) . ?
Br2 O2 3.246(7) 3_645 ?
Br2 C2 1.865(8) . ?
N1 C5 1.329(9) . ?
N1 C1 1.327(9) . ?
N3 O3 1.248(8) . ?
N3 O2 1.234(9) . ?
N3 O1 1.220(10) . ?
N2 C6 1.327(10) . ?
N2 C10 1.337(10) . ?
C5 C4 1.353(11) . ?
C7 C6 1.366(10) . ?
C7 C8 1.379(11) . ?
C2 C1 1.387(11) . ?
C2 C3 1.379(10) . ?
C8 C9 1.371(11) . ?
C4 C3 1.370(11) . ?
C10 C9 1.379(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 O3 101.1(3) . . ?
N1 Ag1 O3 93.6(3) . 4_466 ?
N1 Ag1 O2 86.5(2) . . ?
N1 Ag1 O1 110.9(3) . 4_466 ?
O3 Ag1 O3 120.15(9) . 4_466 ?
O3 Ag1 O2 164.7(2) 4_466 . ?
O3 Ag1 O2 45.22(18) . . ?
O3 Ag1 O1 46.9(2) 4_466 4_466 ?
O3 Ag1 O1 73.9(2) . 4_466 ?
N2 Ag1 N1 139.6(2) . . ?
N2 Ag1 O3 95.3(3) . 4_466 ?
N2 Ag1 O3 108.1(3) . . ?
N2 Ag1 O2 94.5(2) . . ?
N2 Ag1 O1 103.8(3) . 4_466 ?
O1 Ag1 O2 119.1(2) 4_466 . ?
C9 Br3 Br4 91.9(2) . 2_575 ?
C4 Br1 O2 162.1(3) . 2_565 ?
C2 Br2 O2 160.0(2) . 3_645 ?
C5 N1 Ag1 121.3(5) . . ?
C1 N1 Ag1 120.4(5) . . ?
C1 N1 C5 118.2(6) . . ?
O2 N3 O3 118.5(9) . . ?
O1 N3 O3 117.6(8) . . ?
O1 N3 O2 123.9(8) . . ?
Ag1 O3 Ag1 145.5(3) . 4_566 ?
N3 O3 Ag1 103.2(5) . 4_566 ?
N3 O3 Ag1 111.3(5) . . ?
C6 N2 Ag1 120.6(5) . . ?
C6 N2 C10 119.6(7) . . ?
C10 N2 Ag1 119.7(5) . . ?
N1 C5 C4 123.5(8) . . ?
N3 O2 Ag1 85.0(5) . . ?
C6 C7 Br4 118.9(6) . . ?
C6 C7 C8 121.5(7) . . ?
C8 C7 Br4 119.6(6) . . ?
N2 C6 C7 120.9(7) . . ?
C1 C2 Br2 119.5(6) . . ?
C3 C2 Br2 121.2(6) . . ?
C3 C2 C1 119.2(7) . . ?
N1 C1 C2 121.6(7) . . ?
C9 C8 C7 116.3(7) . . ?
C5 C4 Br1 120.0(6) . . ?
C5 C4 C3 119.2(7) . . ?
C3 C4 Br1 120.8(6) . . ?
N2 C10 C9 120.8(7) . . ?
C8 C9 Br3 120.3(6) . . ?
C8 C9 C10 120.8(7) . . ?
C10 C9 Br3 118.8(6) . . ?
C4 C3 C2 118.2(7) . . ?

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
_geom_hbond_publ_flag
C8 H8 O1 0.93 2.40 3.249(11) 152.3 3_655 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.126
_oxdiff_exptl_absorpt_empirical_full_min 0.885
####################################################################### 
# 
# 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_Cl2_5
_database_code_depnum_ccdc_archive 'CCDC 1967242'
loop_
_audit_author_name
_audit_author_address
'Ljiljana Karanovic'
;University of Belgrade, Faculty of Mining and Geology, Laboratory for Crystallography
Serbia
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Ag Cl4 N3 O3'
_chemical_formula_sum            'C10 H6 Ag Cl4 N3 O3'
_chemical_formula_weight         465.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   19.2103(3)
_cell_length_b                   19.2103(3)
_cell_length_c                   16.6266(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6135.8(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6393
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.2275
_cell_measurement_theta_min      4.1465
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.414
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13156
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         4.155
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1202
_reflns_number_total             1509
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+3.4468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.16543(2) 0.41543(2) 0.125000 0.05792(13) Uani 1 2 d S T P . .
Cl1 Cl 0.02806(4) 0.34813(4) 0.03210(5) 0.0728(2) Uani 1 1 d . . . . .
Cl2 Cl -0.04517(4) 0.62543(5) 0.19428(6) 0.0775(3) Uani 1 1 d . . . . .
N1 N 0.05456(11) 0.45965(11) 0.11515(12) 0.0446(5) Uani 1 1 d . . . . .
N2 N 0.250000 0.49711(16) 0.000000 0.0509(7) Uani 1 2 d S T P . .
O1 O 0.250000 0.43270(14) 0.000000 0.0734(9) Uani 1 2 d S T P . .
O2 O 0.29285(14) 0.52818(13) -0.04213(17) 0.0962(8) Uani 1 1 d . . . . .
C1 C 0.00418(14) 0.42547(13) 0.07829(15) 0.0461(6) Uani 1 1 d . . . . .
C2 C -0.06377(14) 0.44840(16) 0.07316(18) 0.0591(7) Uani 1 1 d . . . . .
H2 H -0.097371 0.422709 0.045937 0.071 Uiso 1 1 calc R . . . .
C3 C -0.08007(14) 0.51042(17) 0.10960(19) 0.0611(8) Uani 1 1 d . . . . .
H3 H -0.125313 0.527613 0.108230 0.073 Uiso 1 1 calc R . . . .
C4 C -0.02806(14) 0.54661(15) 0.14819(15) 0.0495(6) Uani 1 1 d . . . . .
C5 C 0.03830(13) 0.52037(13) 0.14965(15) 0.0460(6) Uani 1 1 d . . . . .
H5 H 0.073080 0.545597 0.175435 0.055 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Cl1 3.3197(8) 15_444 ?
Ag1 Cl1 3.3197(8) . ?
Ag1 N1 2.299(2) 15_444 ?
Ag1 N1 2.299(2) . ?
Ag1 O1 2.6587(4) . ?
Ag1 O2 2.689(3) 5 ?
Ag1 O2 2.689(3) 12_454 ?
Cl1 Cl1 3.6285(17) 15_444 ?
Cl1 Cl2 3.4301(11) 4_454 ?
Cl1 C1 1.734(2) . ?
Cl2 C4 1.729(3) . ?
N1 C1 1.320(3) . ?
N1 C5 1.337(3) . ?
N2 O1 1.237(4) . ?
N2 O2 1.235(3) . ?
N2 O2 1.235(3) 5 ?
C1 C2 1.380(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(4) . ?
C4 C5 1.371(3) . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ag1 Cl1 66.25(3) . 15_444 ?
N1 Ag1 Cl1 88.05(5) . 15_444 ?
N1 Ag1 Cl1 51.26(5) 15_444 15_444 ?
N1 Ag1 Cl1 88.05(5) 15_444 . ?
N1 Ag1 Cl1 51.27(5) . . ?
N1 Ag1 N1 133.61(11) . 15_444 ?
N1 Ag1 O1 86.88(7) 15_444 . ?
N1 Ag1 O1 117.67(6) . . ?
N1 Ag1 O2 86.68(8) 15_444 12_454 ?
N1 Ag1 O2 132.27(7) . 12_454 ?
N1 Ag1 O2 86.68(8) . 5 ?
N1 Ag1 O2 132.27(7) 15_444 5 ?
O1 Ag1 Cl1 134.49(6) . 15_444 ?
O1 Ag1 Cl1 99.82(3) . . ?
O1 Ag1 O2 82.60(6) . 12_454 ?
O1 Ag1 O2 46.91(8) . 5 ?
O2 Ag1 Cl1 174.07(6) 5 15_444 ?
O2 Ag1 Cl1 108.19(6) 12_454 15_444 ?
O2 Ag1 Cl1 108.19(6) 5 . ?
O2 Ag1 Cl1 174.07(6) 12_454 . ?
O2 Ag1 O2 77.43(12) 12_454 5 ?
Ag1 Cl1 Cl1 56.873(16) . 15_444 ?
Ag1 Cl1 Cl2 173.27(3) . 4_454 ?
Cl2 Cl1 Cl1 124.72(2) 4_454 15_444 ?
C1 Cl1 Ag1 70.77(9) . . ?
C1 Cl1 Cl1 92.23(9) . 15_444 ?
C1 Cl1 Cl2 102.50(10) . 4_454 ?
C4 Cl2 Cl1 118.82(9) . 12_454 ?
C1 N1 Ag1 121.90(17) . . ?
C1 N1 C5 117.5(2) . . ?
C5 N1 Ag1 120.55(16) . . ?
O2 N2 O1 118.91(18) 5 . ?
O2 N2 O1 118.91(18) . . ?
O2 N2 O2 122.2(4) . 5 ?
Ag1 O1 Ag1 165.67(12) 11_544 . ?
N2 O1 Ag1 97.17(6) . . ?
N2 O1 Ag1 97.17(6) . 11_544 ?
N1 C1 Cl1 116.0(2) . . ?
N1 C1 C2 124.3(2) . . ?
C2 C1 Cl1 119.7(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(2) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 Cl2 120.7(2) . . ?
C5 C4 Cl2 119.4(2) . . ?
C5 C4 C3 119.9(2) . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?

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
_geom_hbond_publ_flag
C2 H2 Cl2 0.93 3.02 3.824(3) 145.3 4_454 yes
C3 H3 O2 0.93 2.50 3.236(4) 135.8 32_455 yes
C5 H5 O1 0.93 2.60 3.261(3) 128.8 12_454 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 Cl1 C1 N1 2.57(17) . . . . ?
Ag1 Cl1 C1 C2 -179.0(3) . . . . ?
Ag1 N1 C1 Cl1 -4.1(3) . . . . ?
Ag1 N1 C1 C2 177.6(2) . . . . ?
Ag1 N1 C5 C4 -176.8(2) . . . . ?
Cl1 Cl1 C1 N1 56.2(2) 15_444 . . . ?
Cl1 Cl1 C1 C2 -125.4(2) 15_444 . . . ?
Cl1 Cl2 C4 C3 -175.8(2) 12_454 . . . ?
Cl1 Cl2 C4 C5 3.6(3) 12_454 . . . ?
Cl1 C1 C2 C3 -179.0(2) . . . . ?
Cl2 Cl1 C1 N1 -177.46(18) 4_454 . . . ?
Cl2 Cl1 C1 C2 0.9(3) 4_454 . . . ?
Cl2 C4 C5 N1 179.89(19) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
O2 N2 O1 Ag1 -11.59(15) 5 . . . ?
O2 N2 O1 Ag1 168.41(15) 5 . . 11_544 ?
O2 N2 O1 Ag1 -11.59(15) . . . 11_544 ?
O2 N2 O1 Ag1 168.41(15) . . . . ?
C1 N1 C5 C4 0.7(4) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C2 C3 C4 Cl2 179.3(2) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 N1 -0.7(4) . . . . ?
C5 N1 C1 Cl1 178.35(19) . . . . ?
C5 N1 C1 C2 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Br2_6
_database_code_depnum_ccdc_archive 'CCDC 1967245'
loop_
_audit_author_name
_audit_author_address
'Ljiljana Karanovic'
;University of Belgrade, Faculty of Mining and Geology, Laboratory for Crystallography
Serbia
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Ag Br4 N3 O3'
_chemical_formula_sum            'C10 H6 Ag Br4 N3 O3'
_chemical_formula_weight         643.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H6 Ag Br4 N3 O3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3416(4)
_cell_length_b                   20.5345(12)
_cell_length_c                   9.6839(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.852(6)
_cell_angle_gamma                90
_cell_volume                     1610.52(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5846
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.5860
_cell_measurement_theta_min      3.6980
_shelx_estimated_absorpt_T_max   0.181
_shelx_estimated_absorpt_T_min   0.035
_exptl_absorpt_coefficient_mu    11.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -9 -13 0.2860
-10 -7 9 0.1756
-10 1 9 0.1584
10 -2 -9 0.2294
-9 16 0 0.2589
2 16 -11 0.4874
-4 22 8 0.4300
-3 -11 13 0.2038
-11 1 0 0.1377
-2 -29 1 0.3962
1 29 -1 0.4000
11 -3 0 0.0764
-11 -1 0 0.1394
2 -28 -2 0.4179
1 -11 12 0.2172
4 -8 -13 0.2541
-2 28 0 0.3980
-12 2 4 0.1467

_exptl_crystal_size_max          0.916
_exptl_crystal_size_mid          0.664
_exptl_crystal_size_min          0.232
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9624 -8.9695 -13.0332 -0.9408 0.3123 0.2212
-10.1182 -6.9044 9.1247 0.7393 0.6786 0.1277
-10.1142 1.1286 9.1331 0.7489 0.6218 -0.1437
10.1137 -2.1328 -9.1342 -0.7501 -0.6147 0.1776
-9.1250 16.2318 0.1287 0.1198 0.6607 -0.7054
1.9971 16.1021 -11.0175 -0.7804 -0.0028 -0.5932
-4.0186 22.1116 8.0798 0.6366 -0.0179 -0.7557
-3.0020 -11.0763 13.0370 0.9390 0.0019 0.4213
-11.1621 1.2066 0.1377 0.1240 0.9393 -0.2325
-2.0405 -29.0896 0.9951 0.0580 0.3524 0.9557
1.0257 29.1080 -0.9827 -0.0468 -0.2663 -0.9737
11.1611 -3.2149 -0.1398 -0.1264 -0.9251 0.3004
-11.1631 -0.8016 0.1356 0.1216 0.9535 -0.1647
2.0081 -28.1392 -2.0561 -0.1975 0.0783 0.9704
1.0534 -11.1433 11.9864 0.8236 -0.3165 0.4856
4.0073 -8.0206 -13.0694 -0.9731 0.0470 0.2414
-2.0155 28.1525 0.0544 0.0561 -0.0268 -0.9861
-12.1617 2.2027 4.1547 0.4191 0.9154 -0.2531

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.514
_diffrn_ambient_temperature      296
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  68.00   1.00   15.00    --   28.65  77.00-120.00   72
  2  ω    -31.00  -1.00   1.00   15.00    --   28.65 132.00  40.00   30
  3  ω    -44.00  52.00   1.00   15.00    --   28.65 -37.00 -60.00   96
  4  ω      1.00  92.00   1.00   15.00    --   28.65-131.00 -49.00   91
  5  ω    -40.00  94.00   1.00   15.00    --   28.65   0.00   0.00  134
  6  ω     -3.00  61.00   1.00   15.00    --   28.65  77.00 120.00   64
  7  ω     -2.00 101.00   1.00   15.00    --   28.65  77.00 -30.00  103
  8  ω     -4.00  94.00   1.00   15.00    --   28.65  37.00 120.00   98
  9  ω    -86.00 -35.00   1.00   15.00    --  -31.31 -77.00-180.00   51
 10  ω   -114.00 -55.00   1.00   15.00    --  -31.31 179.00 -30.00   59
 11  ω    -64.00  41.00   1.00   15.00    --  -31.31  77.00-180.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0101172000
_diffrn_orient_matrix_UB_12      0.0011325000
_diffrn_orient_matrix_UB_13      0.0706557000
_diffrn_orient_matrix_UB_21      -0.0852234000
_diffrn_orient_matrix_UB_22      -0.0070052000
_diffrn_orient_matrix_UB_23      -0.0254310000
_diffrn_orient_matrix_UB_31      0.0172726000
_diffrn_orient_matrix_UB_32      -0.0338053000
_diffrn_orient_matrix_UB_33      0.0075703000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2648
_reflns_number_total             3152
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0472(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+1.6891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C9(H9), C7(H7), C3(H3), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.50017(5) 0.61633(2) 0.25018(4) 0.05640(18) Uani 1 1 d . . . . .
Br1 Br 0.84878(6) 0.56451(3) 0.51426(6) 0.0545(2) Uani 1 1 d . . . . .
Br4 Br 0.54066(8) 0.77015(3) 0.35857(6) 0.0625(2) Uani 1 1 d . . . . .
Br3 Br 0.82094(8) 0.58053(3) 0.10581(6) 0.0593(2) Uani 1 1 d . . . . .
Br2 Br 0.20474(7) 0.63192(4) 0.41070(8) 0.0814(3) Uani 1 1 d . . . . .
N2 N 0.7088(5) 0.68570(19) 0.2271(4) 0.0400(9) Uani 1 1 d . . . . .
N1 N 0.5218(4) 0.59065(19) 0.4895(4) 0.0376(8) Uani 1 1 d . . . . .
O1 O 0.3277(6) 0.5626(2) 0.0538(5) 0.0768(13) Uani 1 1 d . . . . .
C1 C 0.6550(5) 0.5666(2) 0.5806(5) 0.0365(10) Uani 1 1 d . . . . .
O3 O 0.1309(6) 0.5939(3) -0.1170(4) 0.0846(15) Uani 1 1 d . . . . .
C10 C 0.7150(6) 0.7464(2) 0.2767(5) 0.0445(11) Uani 1 1 d . . . . .
N3 N 0.2404(6) 0.6066(3) -0.0132(4) 0.0519(11) Uani 1 1 d . . . . .
O2 O 0.2737(6) 0.6626(2) 0.0288(6) 0.0877(14) Uani 1 1 d . . . . .
C5 C 0.3869(6) 0.5951(2) 0.5381(5) 0.0431(11) Uani 1 1 d . . . . .
C4 C 0.3729(7) 0.5742(3) 0.6697(5) 0.0492(12) Uani 1 1 d . . . . .
H4 H 0.273391 0.576648 0.696894 0.059 Uiso 1 1 calc R . . . .
C2 C 0.6574(6) 0.5451(2) 0.7144(5) 0.0468(12) Uani 1 1 d . . . . .
H2 H 0.752783 0.527903 0.773346 0.056 Uiso 1 1 calc R . . . .
C6 C 0.8306(6) 0.6680(3) 0.1674(5) 0.0459(11) Uani 1 1 d . . . . .
C9 C 0.8369(7) 0.7898(3) 0.2700(6) 0.0571(14) Uani 1 1 d . . . . .
H9 H 0.838315 0.831334 0.308553 0.069 Uiso 1 1 calc R . . . .
C7 C 0.9533(7) 0.7085(3) 0.1508(5) 0.0551(14) Uani 1 1 d . . . . .
H7 H 1.032812 0.694753 0.104308 0.066 Uiso 1 1 calc R . . . .
C3 C 0.5126(7) 0.5499(3) 0.7586(5) 0.0498(12) Uani 1 1 d . . . . .
H3 H 0.509884 0.536358 0.849645 0.060 Uiso 1 1 calc R . . . .
C8 C 0.9560(8) 0.7703(3) 0.2051(7) 0.0628(15) Uani 1 1 d . . . . .
H8 H 1.039722 0.798905 0.197300 0.075 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Br1 3.5451(7) . ?
Ag1 Br4 3.3201(7) . ?
Ag1 Br3 3.3832(7) . ?
Ag1 Br2 3.2289(8) . ?
Ag1 N2 2.301(4) . ?
Ag1 N1 2.342(4) . ?
Ag1 O1 2.365(4) . ?
Ag1 O2 2.670(5) . ?
Br1 Br1 3.7139(11) 3_766 ?
Br1 Br2 3.6283(8) 1_655 ?
Br1 C1 1.877(5) . ?
Br4 C10 1.879(5) . ?
Br4 O2 3.367(5) 4_576 ?
Br3 O1 3.412(4) 3_665 ?
Br3 C6 1.888(5) . ?
Br2 C5 1.873(5) . ?
N2 C10 1.333(6) . ?
N2 C6 1.334(6) . ?
N1 C1 1.337(6) . ?
N1 C5 1.322(6) . ?
O1 N3 1.242(6) . ?
C1 C2 1.365(6) . ?
O3 N3 1.213(6) . ?
C10 C9 1.366(8) . ?
N3 O2 1.229(7) . ?
C5 C4 1.376(7) . ?
C4 C3 1.367(7) . ?
C2 C3 1.378(7) . ?
C6 C7 1.358(8) . ?
C9 C8 1.357(9) . ?
C7 C8 1.372(8) . ?

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
Br4 Ag1 Br1 93.081(18) . . ?
Br4 Ag1 Br3 107.862(19) . . ?
Br3 Ag1 Br1 68.871(16) . . ?
Br2 Ag1 Br1 105.739(18) . . ?
Br2 Ag1 Br4 77.59(2) . . ?
Br2 Ag1 Br3 172.21(2) . . ?
N2 Ag1 Br1 75.36(9) . . ?
N2 Ag1 Br4 54.52(10) . . ?
N2 Ag1 Br3 53.34(10) . . ?
N2 Ag1 Br2 131.88(10) . . ?
N2 Ag1 N1 110.79(12) . . ?
N2 Ag1 O1 122.63(15) . . ?
N2 Ag1 O2 96.18(14) . . ?
N1 Ag1 Br1 50.42(9) . . ?
N1 Ag1 Br4 85.61(10) . . ?
N1 Ag1 Br3 118.62(9) . . ?
N1 Ag1 Br2 55.43(9) . . ?
N1 Ag1 O1 125.36(15) . . ?
N1 Ag1 O2 138.33(14) . . ?
O1 Ag1 Br1 132.52(10) . . ?
O1 Ag1 Br4 133.98(10) . . ?
O1 Ag1 Br3 87.43(13) . . ?
O1 Ag1 Br2 92.64(13) . . ?
O1 Ag1 O2 48.95(15) . . ?
O2 Ag1 Br1 170.59(11) . . ?
O2 Ag1 Br4 85.07(11) . . ?
O2 Ag1 Br3 102.89(11) . . ?
O2 Ag1 Br2 82.90(11) . . ?
Ag1 Br1 Br1 127.95(2) . 3_766 ?
Ag1 Br1 Br2 105.683(18) . 1_655 ?
Br2 Br1 Br1 68.66(2) 1_655 3_766 ?
C1 Br1 Ag1 67.38(13) . . ?
C1 Br1 Br1 134.22(14) . 3_766 ?
C1 Br1 Br2 156.15(13) . 1_655 ?
Ag1 Br4 O2 121.04(8) . 4_576 ?
C10 Br4 Ag1 69.53(15) . . ?
C10 Br4 O2 169.07(17) . 4_576 ?
Ag1 Br3 O1 97.86(9) . 3_665 ?
C6 Br3 Ag1 68.95(16) . . ?
C6 Br3 O1 161.02(17) . 3_665 ?
C5 Br2 Ag1 71.61(14) . . ?
C10 N2 Ag1 120.6(3) . . ?
C10 N2 C6 116.3(4) . . ?
C6 N2 Ag1 123.0(3) . . ?
C1 N1 Ag1 126.2(3) . . ?
C5 N1 Ag1 117.8(3) . . ?
C5 N1 C1 115.8(4) . . ?
N3 O1 Ag1 104.4(4) . . ?
N1 C1 Br1 115.5(3) . . ?
N1 C1 C2 124.5(4) . . ?
C2 C1 Br1 120.0(4) . . ?
N2 C10 Br4 115.3(4) . . ?
N2 C10 C9 123.9(5) . . ?
C9 C10 Br4 120.8(4) . . ?
O3 N3 O1 120.4(5) . . ?
O3 N3 O2 122.8(5) . . ?
O2 N3 O1 116.8(5) . . ?
N3 O2 Ag1 89.6(3) . . ?
N1 C5 Br2 114.8(3) . . ?
N1 C5 C4 125.2(5) . . ?
C4 C5 Br2 120.0(4) . . ?
C3 C4 C5 116.6(5) . . ?
C1 C2 C3 117.2(5) . . ?
N2 C6 Br3 114.7(4) . . ?
N2 C6 C7 123.9(5) . . ?
C7 C6 Br3 121.4(4) . . ?
C8 C9 C10 117.7(5) . . ?
C6 C7 C8 117.7(5) . . ?
C4 C3 C2 120.6(5) . . ?
C9 C8 C7 120.3(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 O3 0.93 2.41 3.240(7) 148.5 1_556 yes
C2 H2 O1 0.93 2.69 3.131(6) 109.8 3_666 yes
C7 H7 O2 0.93 2.39 3.307(7) 168.8 1_655 yes
C3 H3 O1 0.93 2.50 3.041(6) 117.6 3_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.897
_oxdiff_exptl_absorpt_empirical_full_min 0.480
####################################################################### 
# 
# 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_4br2_5
_database_code_depnum_ccdc_archive 'CCDC 1967244'
loop_
_audit_author_name
_audit_author_address
'Ljiljana Karanovic'
;University of Belgrade, Faculty of Mining and Geology, Laboratory for Crystallography
Serbia
;
_audit_update_record             
;
2020-07-03 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H6 Ag Br4 N3 O3'
_chemical_formula_sum            'C10 H6 Ag Br4 N3 O3'
_chemical_formula_weight         643.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   19.3089(8)
_cell_length_b                   19.3089(8)
_cell_length_c                   17.5217(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6532.7(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    8361
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.8841
_cell_measurement_theta_min      4.4669
_shelx_estimated_absorpt_T_max   0.096
_shelx_estimated_absorpt_T_min   0.058
_exptl_absorpt_coefficient_mu    11.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4768
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26830
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         4.505
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1211
_reflns_number_total             1668
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00138(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+6.3206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.17090(2) 0.42090(2) 0.125000 0.04493(19) Uani 1 2 d S T P . .
Br1 Br 0.03975(3) 0.34859(3) 0.02662(3) 0.0537(2) Uani 1 1 d . . . . .
Br2 Br -0.04988(3) 0.62924(3) 0.19924(3) 0.0573(2) Uani 1 1 d . . . . .
N1 N 0.05818(18) 0.46314(17) 0.11609(19) 0.0314(8) Uani 1 1 d . . . . .
N2 N 0.250000 0.4977(3) 0.000000 0.0491(14) Uani 1 2 d S T P . .
O1 O 0.250000 0.4342(3) 0.000000 0.0707(16) Uani 1 2 d S T P . .
O2 O 0.2898(3) 0.5273(2) -0.0433(3) 0.1032(17) Uani 1 1 d . . . . .
C1 C 0.0093(2) 0.4290(2) 0.0789(2) 0.0342(10) Uani 1 1 d . . . . .
C2 C -0.0582(2) 0.4500(3) 0.0733(3) 0.0516(14) Uani 1 1 d . . . . .
H2 H -0.090060 0.424866 0.044620 0.062 Uiso 1 1 calc R . . . .
C3 C -0.0778(3) 0.5093(3) 0.1113(3) 0.0513(13) Uani 1 1 d . . . . .
H3 H -0.123418 0.524694 0.110460 0.062 Uiso 1 1 calc R . . . .
C4 C -0.0281(2) 0.5447(2) 0.1499(2) 0.0377(11) Uani 1 1 d . . . . .
C5 C 0.0391(2) 0.5213(2) 0.1518(2) 0.0337(10) Uani 1 1 d . . . . .
H5 H 0.072097 0.546663 0.178504 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Br1 3.3664(7) 15_444 ?
Ag1 Br1 3.3664(7) . ?
Ag1 N1 2.329(3) 15_444 ?
Ag1 N1 2.329(3) . ?
Ag1 O1 2.6825(5) 12_454 ?
Ag1 O1 2.6825(6) . ?
Ag1 O2 2.616(5) 5 ?
Ag1 O2 2.616(5) 12_454 ?
Br1 Br2 3.5360(7) 11_544 ?
Br1 Br2 3.5113(7) 4_454 ?
Br1 C1 1.896(4) . ?
Br2 C4 1.895(4) . ?
N1 C1 1.323(5) . ?
N1 C5 1.338(5) . ?
N2 O1 1.226(7) . ?
N2 O2 1.222(5) . ?
N2 O2 1.222(5) 5 ?
C1 C2 1.370(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(6) . ?
C4 C5 1.374(6) . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ag1 Br1 68.80(2) . 15_444 ?
N1 Ag1 Br1 84.85(9) 15_444 . ?
N1 Ag1 Br1 53.71(8) 15_444 15_444 ?
N1 Ag1 Br1 53.71(8) . . ?
N1 Ag1 Br1 84.85(9) . 15_444 ?
N1 Ag1 N1 131.21(17) 15_444 . ?
N1 Ag1 O1 86.82(13) 15_444 . ?
N1 Ag1 O1 116.35(9) 15_444 12_454 ?
N1 Ag1 O1 86.82(13) . 12_454 ?
N1 Ag1 O1 116.35(9) . . ?
N1 Ag1 O2 131.96(13) . 12_454 ?
N1 Ag1 O2 87.69(14) 15_444 12_454 ?
N1 Ag1 O2 131.96(13) 15_444 5 ?
N1 Ag1 O2 87.69(14) . 5 ?
O1 Ag1 Br1 92.86(4) 12_454 15_444 ?
O1 Ag1 Br1 92.86(4) . . ?
O1 Ag1 Br1 136.56(10) . 15_444 ?
O1 Ag1 Br1 136.56(10) 12_454 . ?
O1 Ag1 O1 123.91(16) 12_454 . ?
O2 Ag1 Br1 105.30(12) 5 . ?
O2 Ag1 Br1 172.35(12) 12_454 . ?
O2 Ag1 Br1 172.35(12) 5 15_444 ?
O2 Ag1 Br1 105.30(12) 12_454 15_444 ?
O2 Ag1 O1 88.39(11) 12_454 . ?
O2 Ag1 O1 46.61(13) 12_454 12_454 ?
O2 Ag1 O1 46.61(13) 5 . ?
O2 Ag1 O1 88.39(11) 5 12_454 ?
O2 Ag1 O2 81.0(2) 12_454 5 ?
Ag1 Br1 Br2 166.601(19) . 4_454 ?
Ag1 Br1 Br2 101.525(16) . 11_544 ?
Br2 Br1 Br2 91.45(2) 4_454 11_544 ?
C1 Br1 Ag1 69.27(13) . . ?
C1 Br1 Br2 97.61(13) . 4_454 ?
C1 Br1 Br2 170.48(13) . 11_544 ?
C1 N1 Ag1 121.7(3) . . ?
C1 N1 C5 116.9(3) . . ?
C5 N1 Ag1 121.4(3) . . ?
O2 N2 O1 117.9(3) . . ?
O2 N2 O1 117.9(3) 5 . ?
O2 N2 O2 124.2(7) 5 . ?
N2 O1 Ag1 95.48(10) . . ?
N1 C1 Br1 115.2(3) . . ?
N1 C1 C2 124.6(4) . . ?
C2 C1 Br1 120.2(3) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 Br2 120.3(3) . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 Br2 118.7(3) . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?

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
_geom_hbond_publ_flag
C2 H2 Br2 0.93 2.99 3.819(5) 148.5 4_454 yes
C3 H3 O2 0.93 2.57 3.313(7) 137.2 32_455 yes
C5 H5 O1 0.93 2.66 3.314(6) 128.1 12_454 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 Br1 C1 N1 3.3(3) . . . . ?
Ag1 Br1 C1 C2 -179.9(5) . . . . ?
Ag1 N1 C1 Br1 -5.3(4) . . . . ?
Ag1 N1 C1 C2 178.1(4) . . . . ?
Ag1 N1 C5 C4 -176.6(3) . . . . ?
Br1 C1 C2 C3 -179.0(4) . . . . ?
Br2 Br1 C1 N1 -179.5(3) 4_454 . . . ?
Br2 Br1 C1 C2 -2.7(4) 4_454 . . . ?
Br2 C4 C5 N1 -177.9(3) . . . . ?
N1 C1 C2 C3 -2.6(8) . . . . ?
O2 N2 O1 Ag1 -10.4(3) 5 . . . ?
O2 N2 O1 Ag1 169.6(3) . . . . ?
C1 N1 C5 C4 0.0(6) . . . . ?
C1 C2 C3 C4 2.1(8) . . . . ?
C2 C3 C4 Br2 176.8(4) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C3 C4 C5 N1 -0.3(7) . . . . ?
C5 N1 C1 Br1 178.1(3) . . . . ?
C5 N1 C1 C2 1.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
