# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_agcl_2pica_b
_database_code_depnum_ccdc_archive 'CCDC 2362555'
loop_
_audit_author_name
_audit_author_address
'Caterina Zuffa'
;University of Bologna
Italy
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(AgCl)(2-pica)]n'
_chemical_formula_moiety         'C6 H8 Ag Cl N2'
_chemical_formula_sum            'C6 H8 Ag Cl N2'
_chemical_formula_weight         251.46
_chemical_absolute_configuration ?
_chemical_melting_point          343.15
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'

_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                   6.5423(4)
_cell_length_b                   7.0698(5)
_cell_length_c                   17.3926(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     804.46(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3010
_cell_measurement_theta_min      3.7200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
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    2.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2384
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.733
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.248
_diffrn_reflns_theta_min         3.327
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00   9.00   1.00   32.15    --  -17.67  77.00   0.00   51
  2  ω    -20.00  19.00   1.00   32.15    --  -17.67  77.00-150.00   39
  3  ω     35.00  88.00   1.00   32.15    --   18.85  77.00  30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.467
_reflns_Friedel_fraction_full    0.757
_reflns_Friedel_fraction_max     0.569
_reflns_number_gt                1247
_reflns_number_total             1603
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      0.999
_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)+(0.0178P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.79(8)
 0.21(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N003(H00A,H00B), C007(H00C,H00D)
3.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C009(H009), C00A(H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.40142(10) 0.42609(10) 0.55263(3) 0.0621(2) Uani 1 1 d . . . . .
Cl00 Cl 0.7014(2) 0.4138(3) 0.47050(10) 0.0474(4) Uani 1 1 d . . . . .
N003 N 0.1046(8) 0.6101(7) 0.5635(3) 0.0518(16) Uani 1 1 d . . . . .
H00A H 0.136309 0.732540 0.563380 0.062 Uiso 1 1 calc R U . . .
H00B H 0.020949 0.587231 0.524272 0.062 Uiso 1 1 calc R U . . .
N004 N 0.3428(9) 0.4723(9) 0.6854(3) 0.0455(16) Uani 1 1 d . . . . .
C005 C 0.4710(11) 0.4460(10) 0.7436(4) 0.0497(19) Uani 1 1 d . . . . .
H005 H 0.602356 0.403916 0.732449 0.060 Uiso 1 1 calc R U . . .
C006 C 0.1550(10) 0.5368(10) 0.7012(4) 0.0411(18) Uani 1 1 d . . . . .
C007 C 0.0070(11) 0.5593(11) 0.6355(4) 0.053(2) Uani 1 1 d . . . . .
H00C H -0.066586 0.441413 0.628503 0.064 Uiso 1 1 calc R U . . .
H00D H -0.091939 0.656090 0.648712 0.064 Uiso 1 1 calc R U . . .
C008 C 0.0961(12) 0.5727(11) 0.7761(4) 0.0554(19) Uani 1 1 d . . . . .
H008 H -0.034726 0.617349 0.786470 0.066 Uiso 1 1 calc R U . . .
C009 C 0.4221(14) 0.4768(11) 0.8187(4) 0.060(2) Uani 1 1 d . . . . .
H009 H 0.516429 0.453813 0.857575 0.072 Uiso 1 1 calc R U . . .
C00A C 0.2320(13) 0.5419(11) 0.8353(4) 0.064(2) Uani 1 1 d . . . . .
H00E H 0.194048 0.565536 0.885896 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 Cl00 2.766(2) 4_456 ?
Ag01 Cl00 2.4290(17) . ?
Ag01 N003 2.345(5) . ?
Ag01 N004 2.363(6) . ?
N003 H00A 0.8900 . ?
N003 H00B 0.8900 . ?
N003 C007 1.450(8) . ?
N004 C005 1.328(8) . ?
N004 C006 1.339(8) . ?
C005 H005 0.9300 . ?
C005 C009 1.362(9) . ?
C006 C007 1.506(9) . ?
C006 C008 1.382(9) . ?
C007 H00C 0.9700 . ?
C007 H00D 0.9700 . ?
C008 H008 0.9300 . ?
C008 C00A 1.378(10) . ?
C009 H009 0.9300 . ?
C009 C00A 1.357(10) . ?
C00A H00E 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
Cl00 Ag01 Cl00 105.41(4) . 4_456 ?
N003 Ag01 Cl00 137.42(14) . . ?
N003 Ag01 Cl00 95.86(14) . 4_456 ?
N003 Ag01 N004 73.1(2) . . ?
N004 Ag01 Cl00 135.28(15) . . ?
N004 Ag01 Cl00 100.69(15) . 4_456 ?
Ag01 Cl00 Ag01 119.92(7) . 4_556 ?
Ag01 N003 H00A 110.3 . . ?
Ag01 N003 H00B 110.3 . . ?
H00A N003 H00B 108.5 . . ?
C007 N003 Ag01 107.3(4) . . ?
C007 N003 H00A 110.3 . . ?
C007 N003 H00B 110.3 . . ?
C005 N004 Ag01 128.6(5) . . ?
C005 N004 C006 118.1(6) . . ?
C006 N004 Ag01 113.3(4) . . ?
N004 C005 H005 118.0 . . ?
N004 C005 C009 124.1(7) . . ?
C009 C005 H005 118.0 . . ?
N004 C006 C007 118.1(6) . . ?
N004 C006 C008 120.8(7) . . ?
C008 C006 C007 121.1(7) . . ?
N003 C007 C006 113.4(6) . . ?
N003 C007 H00C 108.9 . . ?
N003 C007 H00D 108.9 . . ?
C006 C007 H00C 108.9 . . ?
C006 C007 H00D 108.9 . . ?
H00C C007 H00D 107.7 . . ?
C006 C008 H008 120.1 . . ?
C00A C008 C006 119.7(7) . . ?
C00A C008 H008 120.1 . . ?
C005 C009 H009 120.9 . . ?
C00A C009 C005 118.3(8) . . ?
C00A C009 H009 120.9 . . ?
C008 C00A H00E 120.5 . . ?
C009 C00A C008 119.1(7) . . ?
C009 C00A H00E 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag01 N003 C007 C006 42.3(7) . . . . ?
Ag01 N004 C005 C009 -180.0(6) . . . . ?
Ag01 N004 C006 C007 3.6(8) . . . . ?
Ag01 N004 C006 C008 -179.6(6) . . . . ?
N004 C005 C009 C00A -1.3(12) . . . . ?
N004 C006 C007 N003 -32.4(9) . . . . ?
N004 C006 C008 C00A 0.1(12) . . . . ?
C005 N004 C006 C007 -177.6(7) . . . . ?
C005 N004 C006 C008 -0.8(10) . . . . ?
C005 C009 C00A C008 0.6(12) . . . . ?
C006 N004 C005 C009 1.4(11) . . . . ?
C006 C008 C00A C009 0.0(12) . . . . ?
C007 C006 C008 C00A 176.8(7) . . . . ?
C008 C006 C007 N003 150.7(7) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.79(8)
2 0.21(8)

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

data_agcl_4pica_acn_b
_database_code_depnum_ccdc_archive 'CCDC 2362556'
loop_
_audit_author_name
_audit_author_address
'Caterina Zuffa'
;University of Bologna
Italy
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Ag(H4-pica)Cl2]n'
_chemical_formula_moiety         'C6 H9 Ag Cl2 N2'
_chemical_formula_sum            'C6 H9 Ag Cl2 N2'
_chemical_formula_weight         287.92
_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'
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'
Br Br -0.2901 2.4595 '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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   13.2106(4)
_cell_length_b                   7.0400(3)
_cell_length_c                   19.2703(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1792.19(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6100
_cell_measurement_theta_min      3.4440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25352
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_min         3.445
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00   2.00   1.00   21.45    --  -16.52 -57.00 120.00   87
  2  ω    -86.00   2.00   1.00   21.45    --  -16.52 -38.00 -60.00   88
  3  ω    -36.00  50.00   1.00   21.45    --  -16.52  38.00  30.00   86
  4  ω    -71.00   4.00   1.00   21.45    --  -16.52 124.00  48.84   75
  5  ω    -85.00   6.00   1.00   21.45    --  -16.52 -38.00-150.00   91
  6  ω    -16.00  23.00   1.00   21.45    --  -16.52 -99.00  30.00   39
  7  ω    -83.00 -11.00   1.00   21.45    --  -16.52 143.00 126.00   72
  8  ω     37.00  87.00   1.00   21.45    --   17.61  38.00  60.00   50
  9  ω     57.00  83.00   1.00   21.45    --   17.61-143.00  71.00   26
 10  ω    -49.00  35.00   1.00   21.45    --   17.61 -38.00-120.00   84
;
_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      -0.0183903000
_diffrn_orient_matrix_UB_12      0.0933852000
_diffrn_orient_matrix_UB_13      -0.0057173000
_diffrn_orient_matrix_UB_21      -0.0056092000
_diffrn_orient_matrix_UB_22      0.0128039000
_diffrn_orient_matrix_UB_23      0.0363020000
_diffrn_orient_matrix_UB_31      0.0501381000
_diffrn_orient_matrix_UB_32      0.0355883000
_diffrn_orient_matrix_UB_33      0.0019930000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1968
_reflns_number_total             2246
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0012(2)
_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   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.147
_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)+(0.0216P)²+4.7932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00E,H00F)
2.b Me refined with riding coordinates:
 N005(H00A,H00B,H00C)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C009(H009), C00A(H00D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.30697(3) 0.35773(6) 0.63132(2) 0.05137(15) Uani 1 1 d . . . . .
Cl02 Cl 0.48209(7) 0.51931(14) 0.63805(5) 0.0374(2) Uani 1 1 d . . . . .
Cl03 Cl 0.31938(7) 0.06711(14) 0.71109(5) 0.0400(2) Uani 1 1 d . . . . .
N004 N 0.2407(2) 0.3593(4) 0.52254(15) 0.0332(7) Uani 1 1 d . . . . .
N005 N 0.0950(3) 0.3204(4) 0.27973(16) 0.0374(7) Uani 1 1 d . . . . .
H00A H 0.064145 0.353749 0.240540 0.056 Uiso 1 1 calc R U . . .
H00B H 0.158290 0.285098 0.270435 0.056 Uiso 1 1 calc R U . . .
H00C H 0.061933 0.224042 0.299195 0.056 Uiso 1 1 calc R U . . .
C006 C 0.2518(3) 0.4421(5) 0.40281(18) 0.0315(8) Uani 1 1 d . . . . .
H006 H 0.292547 0.473072 0.365100 0.038 Uiso 1 1 calc R U . . .
C007 C 0.1480(3) 0.4339(5) 0.39523(19) 0.0295(7) Uani 1 1 d . . . . .
C008 C 0.2950(3) 0.4040(5) 0.4666(2) 0.0327(8) Uani 1 1 d . . . . .
H008 H 0.365113 0.409803 0.470683 0.039 Uiso 1 1 calc R U . . .
C009 C 0.0916(3) 0.3818(6) 0.4525(2) 0.0362(8) Uani 1 1 d . . . . .
H009 H 0.021576 0.370521 0.449378 0.043 Uiso 1 1 calc R U . . .
C00A C 0.1405(3) 0.3465(6) 0.5146(2) 0.0383(9) Uani 1 1 d . . . . .
H00D H 0.101654 0.312115 0.552874 0.046 Uiso 1 1 calc R U . . .
C00B C 0.0963(3) 0.4824(5) 0.32758(19) 0.0357(9) Uani 1 1 d . . . . .
H00E H 0.027272 0.522051 0.336909 0.043 Uiso 1 1 calc R U . . .
H00F H 0.131281 0.587956 0.305864 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Cl02 2.5813(10) . ?
Ag1 Cl03 2.5644(10) . ?
Ag1 Cl03 2.7059(11) 8_665 ?
Ag1 N004 2.272(3) . ?
N004 C008 1.333(5) . ?
N004 C00A 1.335(5) . ?
N005 H00A 0.8900 . ?
N005 H00B 0.8900 . ?
N005 H00C 0.8900 . ?
N005 C00B 1.467(5) . ?
C006 H006 0.9300 . ?
C006 C007 1.381(5) . ?
C006 C008 1.382(5) . ?
C007 C009 1.382(5) . ?
C007 C00B 1.511(5) . ?
C008 H008 0.9300 . ?
C009 H009 0.9300 . ?
C009 C00A 1.383(5) . ?
C00A H00D 0.9300 . ?
C00B H00E 0.9700 . ?
C00B H00F 0.9700 . ?

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
Cl02 Ag1 Cl03 106.51(3) . 8_665 ?
Cl03 Ag1 Cl02 105.32(3) . . ?
Cl03 Ag1 Cl03 97.67(3) . 8_665 ?
N004 Ag1 Cl02 112.94(8) . . ?
N004 Ag1 Cl03 125.57(8) . . ?
N004 Ag1 Cl03 106.49(9) . 8_665 ?
Ag1 Cl03 Ag1 93.13(3) . 8_655 ?
C008 N004 Ag1 122.7(3) . . ?
C008 N004 C00A 117.2(3) . . ?
C00A N004 Ag1 119.1(2) . . ?
H00A N005 H00B 109.5 . . ?
H00A N005 H00C 109.5 . . ?
H00B N005 H00C 109.5 . . ?
C00B N005 H00A 109.5 . . ?
C00B N005 H00B 109.5 . . ?
C00B N005 H00C 109.5 . . ?
C007 C006 H006 120.1 . . ?
C007 C006 C008 119.8(3) . . ?
C008 C006 H006 120.1 . . ?
C006 C007 C009 117.5(3) . . ?
C006 C007 C00B 122.1(3) . . ?
C009 C007 C00B 120.4(3) . . ?
N004 C008 C006 122.9(3) . . ?
N004 C008 H008 118.6 . . ?
C006 C008 H008 118.6 . . ?
C007 C009 H009 120.4 . . ?
C007 C009 C00A 119.2(3) . . ?
C00A C009 H009 120.4 . . ?
N004 C00A C009 123.4(3) . . ?
N004 C00A H00D 118.3 . . ?
C009 C00A H00D 118.3 . . ?
N005 C00B C007 111.8(3) . . ?
N005 C00B H00E 109.3 . . ?
N005 C00B H00F 109.3 . . ?
C007 C00B H00E 109.3 . . ?
C007 C00B H00F 109.3 . . ?
H00E C00B H00F 107.9 . . ?

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 N004 C008 C006 -166.8(3) . . . . ?
Ag1 N004 C00A C009 167.4(3) . . . . ?
C006 C007 C009 C00A 2.0(6) . . . . ?
C006 C007 C00B N005 83.6(5) . . . . ?
C007 C006 C008 N004 -0.2(6) . . . . ?
C007 C009 C00A N004 -0.3(6) . . . . ?
C008 N004 C00A C009 -1.7(6) . . . . ?
C008 C006 C007 C009 -1.8(5) . . . . ?
C008 C006 C007 C00B 177.3(3) . . . . ?
C009 C007 C00B N005 -97.3(4) . . . . ?
C00A N004 C008 C006 1.9(6) . . . . ?
C00B C007 C009 C00A -177.1(4) . . . . ?

_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 1.613
_oxdiff_exptl_absorpt_empirical_full_min 0.824
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_agcl_4pica_powder
_database_code_depnum_ccdc_archive 'CCDC 2362557'
loop_
_audit_author_name
_audit_author_address
'Caterina Zuffa'
;University of Bologna
Italy
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C6 H8 Ag Cl N2'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C6 H8 Ag Cl N2'
_chemical_formula_weight         251.46
_cell_formula_units_Z            4
_pd_char_colour                  whitish #ITC Vol G p.233-234
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_cell_measurement_temperature    293 #Experiment temperature in K

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      293 #Experiment temperature in K
_diffrn_measurement_device_type  Xpert-PRO
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.535
_diffrn_radiation_type           'Cu K\a' #ITC Vol G p.227
_pd_proc_ls_prof_R_factor        0.0317
_pd_proc_ls_prof_wR_factor       0.0437
_pd_proc_ls_prof_wR_expected     0.0247
_refine_ls_R_I_factor            0.0114
_refine_ls_goodness_of_fit_all   1.77098
_refine_ls_shift/su_max          0
_refine_ls_number_parameters     0.000000
_refine_ls_number_restraints     ? #How many restraints used
_refine_diff_density_max         ? #Highest Fourier peak
_refine_diff_density_min         ? #Deepest Fourier hole
_refine_ls_hydrogen_treatment    constr
_pd_spec_mount_mode              transmission
_pd_proc_ls_background_function  Chebyschev
_computing_cell_refinement       
;
 TOPAS-Academic v. 5.0
;
_computing_data_reduction        ?
_computing_structure_solution    
;
 TOPAS-Academic v. 5.0
;
_computing_structure_refinement  
;
 TOPAS-Academic v. 5.0
;

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   6.185932
_cell_length_b                   7.247621
_cell_length_c                   17.400603
_cell_angle_alpha                90
_cell_angle_beta                 82.0479
_cell_angle_gamma                90
_cell_volume                     772.624655
_symmetry_cell_setting           monoclinic #Crystal system
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  ? #Get from checkCIF
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ag1 Ag 4 0.60882 1.09645 0.9208198 1 4.161025
Cl1 Cl 4 0.26575 1.21986 1.024121 1 3.178013
N2 N 4 0.85721 0.32851 0.92817 1 3
C6 C 4 0.5029 0.54017 0.75731 1 3
N1 N 4 0.5811 0.50816 0.68254 1 3
C5 C 4 0.79315 0.44289 0.66167 1 3
C4 C 4 0.92716 0.40732 0.71688 1 3
C2 C 4 0.85088 0.4405 0.79357 1 3
C3 C 4 0.64224 0.50787 0.8111 1 3
C7 C 4 0.98561 0.4019 0.85763 1 3
H21 H 4 0.74278 0.42364 0.94827 1 6
H22 H 4 0.9592 0.30785 0.96831 1 6
H7A H 4 1.11118 0.30168 0.83664 1 6
H7B H 4 1.06236 0.53006 0.87222 1 6
H3 H 4 0.58299 0.53779 0.87169 1 6
H4 H 4 1.09128 0.35364 0.69998 1 6
H5 H 4 0.85384 0.41964 0.60066 1 6
H6 H 4 0.33695 0.58938 0.77457 1 6

# Molecular Geometry
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ag1 N2 2.29355 1_555 1_565

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_2
_geom_angle_site_symmetry_3
N1 Ag1 N2 130.317 2_656 1_555 1_565


#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        9.50307 #Lowest value in column 2 below
_pd_proc_2theta_range_max        69.96607 #Lowest value in column 2 below
_pd_proc_2theta_range_inc        
0.013 #Step size between any two points in column 2 below
_pd_meas_number_of_points        
4652 #This is the last number in column 1 below

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 9.50307 1244.87662 1232.00989 0.00081
2 9.51607 1237.30782 1204.09009 0.00083
3 9.52907 1229.93806 1218.01013 0.00082
4 9.54207 1222.76372 1239.04004 0.00081
5 9.55507 1215.78407 1183.36011 0.00085
6 9.56807 1208.99858 1156.00000 0.00087
7 9.58107 1202.42205 1169.64001 0.00085
8 9.59407 1196.05617 1162.80994 0.00086
9 9.60707 1189.90876 1122.25000 0.00089
10 9.62007 1183.98450 1108.88989 0.00090
11 9.63307 1178.28999 1142.43994 0.00088
12 9.64607 1172.73251 1142.43994 0.00088
13 9.65907 1167.28249 1095.60986 0.00091
14 9.67207 1161.93723 1122.25000 0.00089
15 9.68507 1156.73858 1142.43994 0.00088
16 9.69807 1151.71501 1115.56006 0.00090
17 9.71107 1146.86386 1128.95984 0.00089
18 9.72407 1142.18592 1089.00000 0.00092
19 9.73707 1137.68583 1108.88989 0.00090
20 9.75007 1133.38001 1115.56006 0.00090
21 9.76307 1129.26227 1128.95984 0.00089
22 9.77607 1125.33907 1122.25000 0.00089
23 9.78907 1121.61761 1115.56006 0.00090
24 9.80207 1118.16516 1108.88989 0.00090
25 9.81507 1114.98220 1115.56006 0.00090
26 9.82807 1112.08781 1135.69006 0.00088
27 9.84107 1109.49526 1156.00000 0.00087
28 9.85407 1107.24085 1169.64001 0.00085
29 9.86707 1105.20463 1169.64001 0.00085
30 9.88007 1103.35359 1115.56006 0.00090
31 9.89307 1101.69950 1075.83997 0.00093
32 9.90607 1100.35259 1135.69006 0.00088
33 9.91907 1099.60424 1162.80994 0.00086
34 9.93207 1099.60669 1135.69006 0.00088
35 9.94507 1100.57716 1156.00000 0.00087
36 9.95807 1102.92505 1176.48999 0.00085
37 9.97107 1107.75894 1149.21008 0.00087
38 9.98407 1115.22462 1156.00000 0.00087
39 9.99707 1125.92001 1135.69006 0.00088
40 10.01007 1140.47611 1211.03992 0.00083
41 10.02307 1162.70877 1211.03992 0.00083
42 10.03607 1192.43181 1253.16016 0.00080
43 10.04907 1231.15522 1281.63989 0.00078
44 10.06207 1280.54828 1361.61011 0.00073
45 10.07507 1348.51391 1466.88989 0.00068
46 10.08807 1438.10776 1459.24011 0.00069
47 10.10107 1552.16984 1576.09009 0.00063
48 10.11407 1695.75879 1789.28992 0.00056
49 10.12707 1885.74727 1953.64001 0.00051
50 10.14007 2143.62419 2125.20996 0.00047
51 10.15307 2477.46333 2440.36011 0.00041
52 10.16607 2908.15297 2819.60986 0.00035
53 10.17907 3478.43239 3445.69019 0.00029
54 10.19207 4332.38560 4212.01025 0.00024
55 10.20507 5526.99340 5358.23975 0.00019
56 10.21807 7094.54721 6756.83936 0.00015
57 10.23107 9052.10492 9139.35938 0.00011
58 10.24407 10607.57242 11193.64063 0.00009
59 10.25707 10526.19980 11384.88965 0.00009
60 10.27007 8944.76713 9409.00000 0.00011
61 10.28307 6178.40848 6130.89063 0.00016
62 10.29607 4011.72138 3552.15991 0.00028
63 10.30907 2578.51795 2106.81006 0.00047
64 10.32207 1736.88447 1505.43994 0.00066
65 10.33507 1373.56222 1332.25000 0.00075
66 10.34807 1255.62517 1232.00989 0.00081
67 10.36107 1193.52000 1225.00000 0.00082
68 10.37407 1153.31108 1149.21008 0.00087
69 10.38707 1125.76317 1095.60986 0.00091
70 10.40007 1106.44557 1183.36011 0.00085
71 10.41307 1092.70539 1122.25000 0.00089
72 10.42607 1081.70726 1062.75989 0.00094
73 10.43907 1072.88141 1089.00000 0.00092
74 10.45207 1065.73727 1069.29004 0.00094
75 10.46507 1060.24651 1030.40991 0.00097
76 10.47807 1055.58987 1056.25000 0.00095
77 10.49107 1051.64327 1075.83997 0.00093
78 10.50407 1048.29382 1089.00000 0.00092
79 10.51707 1045.55151 1082.41016 0.00092
80 10.53007 1043.20581 1062.75989 0.00094
81 10.54307 1041.16655 1056.25000 0.00095
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1609 30.40707 1105.10334 1075.83997 0.00093
1610 30.42007 1107.03149 1056.25000 0.00095
1611 30.43307 1110.77132 1062.75989 0.00094
1612 30.44607 1116.39054 1075.83997 0.00093
1613 30.45907 1124.07852 1102.23999 0.00091
1614 30.47207 1133.92569 1115.56006 0.00090
1615 30.48507 1145.73503 1108.88989 0.00090
1616 30.49807 1156.27780 1082.41016 0.00092
1617 30.51107 1163.44386 1108.88989 0.00090
1618 30.52407 1165.68047 1135.69006 0.00088
1619 30.53707 1160.38735 1115.56006 0.00090
1620 30.55007 1151.74166 1075.83997 0.00093
1621 30.56307 1143.15942 1062.75989 0.00094
1622 30.57607 1135.86527 1095.60986 0.00091
1623 30.58907 1130.51996 1102.23999 0.00091
1624 30.60207 1125.09228 1082.41016 0.00092
1625 30.61507 1118.84169 1069.29004 0.00094
1626 30.62807 1111.96471 1089.00000 0.00092
1627 30.64107 1104.95648 1095.60986 0.00091
1628 30.65407 1099.38541 1056.25000 0.00095
1629 30.66707 1095.18081 1036.84009 0.00096
1630 30.68007 1092.20519 1049.76013 0.00095
1631 30.69307 1090.28657 1089.00000 0.00092
1632 30.70607 1089.26811 1089.00000 0.00092
1633 30.71907 1088.65078 1069.29004 0.00094
1634 30.73207 1088.33462 1049.76013 0.00095
1635 30.74507 1088.26388 1062.75989 0.00094
1636 30.75807 1088.41754 1075.83997 0.00093
1637 30.77107 1088.73840 1102.23999 0.00091
1638 30.78407 1089.20555 1075.83997 0.00093
1639 30.79707 1089.82767 1036.84009 0.00096
1640 30.81007 1090.64951 1075.83997 0.00093
1641 30.82307 1091.70147 1108.88989 0.00090
1642 30.83607 1092.98470 1095.60986 0.00091
1643 30.84907 1094.51816 1089.00000 0.00092
1644 30.86207 1096.33995 1089.00000 0.00092
1645 30.87507 1098.65152 1082.41016 0.00092
1646 30.88807 1101.47503 1056.25000 0.00095
1647 30.90107 1104.96256 1102.23999 0.00091
1648 30.91407 1109.27844 1082.41016 0.00092
1649 30.92707 1115.05722 1122.25000 0.00089
1650 30.94007 1122.83172 1128.95984 0.00089
1651 30.95307 1133.19521 1115.56006 0.00090
1652 30.96607 1147.03447 1142.43994 0.00088
1653 30.97907 1166.46229 1190.25000 0.00084
1654 30.99207 1196.62302 1156.00000 0.00087
1655 31.00507 1240.35116 1232.00989 0.00081
1656 31.01807 1302.48819 1281.63989 0.00078
1657 31.03107 1388.31746 1369.00000 0.00073
1658 31.04407 1521.76045 1497.69006 0.00067
1659 31.05707 1694.93498 1681.00000 0.00059
1660 31.07007 1897.99543 1874.88989 0.00053
1661 31.08307 2116.35245 2199.61011 0.00045
1662 31.09607 2305.71415 2401.00000 0.00042
1663 31.10907 2393.94797 2490.01025 0.00040
1664 31.12207 2380.81177 2470.09009 0.00040
1665 31.13507 2280.32510 2237.29004 0.00045
1666 31.14807 2124.91627 2007.03992 0.00050
1667 31.16107 1996.66242 1944.80981 0.00051
1668 31.17407 1899.85166 1866.24011 0.00054
1669 31.18707 1819.65390 1789.28992 0.00056
1670 31.20007 1738.82207 1672.81018 0.00060
1671 31.21307 1632.46134 1600.00000 0.00063
1672 31.22607 1518.45953 1421.29004 0.00070
1673 31.23907 1412.34746 1274.49011 0.00078
1674 31.25207 1324.14192 1296.00000 0.00077
1675 31.26507 1265.01378 1169.64001 0.00085
1676 31.27807 1232.52322 1162.80994 0.00086
1677 31.29107 1216.20151 1169.64001 0.00085
1678 31.30407 1214.90503 1253.16016 0.00080
1679 31.31707 1226.29568 1239.04004 0.00081
1680 31.33007 1250.66924 1281.63989 0.00078
1681 31.34307 1287.94975 1317.68994 0.00076
1682 31.35607 1351.30696 1421.29004 0.00070
1683 31.36907 1442.02608 1544.48999 0.00065
1684 31.38207 1561.48948 1624.08997 0.00062
1685 31.39507 1709.66896 1814.75989 0.00055
1686 31.40807 1882.09129 1998.09009 0.00050
1687 31.42107 2036.29987 2190.23999 0.00046
1688 31.43407 2142.94045 2265.75977 0.00044
1689 31.44707 2186.18638 2209.00000 0.00045
1690 31.46007 2140.43056 2097.63989 0.00048
1691 31.47307 2052.86690 1998.09009 0.00050
1692 31.48607 1977.68525 2043.04004 0.00049
1693 31.49907 1937.99410 1971.36011 0.00051
1694 31.51207 1945.04666 1971.36011 0.00051
1695 31.52507 1981.87713 1900.95984 0.00053
1696 31.53807 2043.33968 1980.25000 0.00050
1697 31.55107 2173.05095 1998.09009 0.00050
1698 31.56407 2391.12993 2171.55981 0.00046
1699 31.57707 2717.70415 2500.00000 0.00040
1700 31.59007 3154.69656 2937.64014 0.00034
1701 31.60307 3686.89065 3445.69019 0.00029
1702 31.61607 4177.93638 4057.69019 0.00025
1703 31.62907 4525.55579 4422.25000 0.00023
1704 31.64207 4665.55822 4408.95996 0.00023
1705 31.65507 4504.73981 4342.81006 0.00023
1706 31.66807 4181.79319 4225.00000 0.00024
1707 31.68107 3850.55645 4147.36035 0.00024
1708 31.69407 3553.68721 4019.56030 0.00025
1709 31.70707 3319.79268 3782.25000 0.00026
1710 31.72007 3072.22607 3516.48999 0.00028
1711 31.73307 2789.71152 3214.89014 0.00031
1712 31.74607 2480.12260 2948.48999 0.00034
1713 31.75907 2157.87756 2601.00000 0.00038
1714 31.77207 1886.15087 2294.41016 0.00044
1715 31.78507 1664.84657 2097.63989 0.00048
1716 31.79807 1493.90535 1892.25000 0.00053
1717 31.81107 1370.46200 1730.55981 0.00058
1718 31.82407 1293.27183 1576.09009 0.00063
1719 31.83707 1240.39932 1459.24011 0.00069
1720 31.85007 1203.50716 1376.40991 0.00073
1721 31.86307 1177.94992 1339.55994 0.00075
1722 31.87607 1160.85914 1332.25000 0.00075
1723 31.88907 1148.86096 1253.16016 0.00080
1724 31.90207 1139.69039 1232.00989 0.00081
1725 31.91507 1132.82618 1218.01013 0.00082
1726 31.92807 1128.04506 1183.36011 0.00085
1727 31.94107 1125.10888 1232.00989 0.00081
1728 31.95407 1123.57689 1239.04004 0.00081
1729 31.96707 1123.39460 1232.00989 0.00081
1730 31.98007 1124.66051 1239.04004 0.00081
1731 31.99307 1127.61323 1211.03992 0.00083
1732 32.00607 1132.39791 1204.09009 0.00083
1733 32.01907 1139.04976 1204.09009 0.00083
1734 32.03207 1147.89729 1225.00000 0.00082
1735 32.04507 1159.49560 1204.09009 0.00083
1736 32.05807 1175.24482 1211.03992 0.00083
1737 32.07107 1195.36253 1218.01013 0.00082
1738 32.08407 1221.48919 1239.04004 0.00081
1739 32.09707 1256.02631 1246.08997 0.00080
1740 32.11007 1308.56787 1376.40991 0.00073
1741 32.12307 1385.40016 1398.76013 0.00071
1742 32.13607 1494.85201 1459.24011 0.00069
1743 32.14907 1649.21866 1672.81018 0.00060
1744 32.16207 1878.20051 1892.25000 0.00053
1745 32.17507 2186.17668 2227.84009 0.00045
1746 32.18807 2546.06020 2662.55981 0.00038
1747 32.20107 2929.68369 3047.04004 0.00033
1748 32.21407 3245.84999 3398.88989 0.00029
1749 32.22707 3351.87563 3552.15991 0.00028
1750 32.24007 3410.01607 3540.25000 0.00028
1751 32.25307 3494.03568 3576.03979 0.00028
1752 32.26607 3747.61292 3844.00000 0.00026
1753 32.27907 4138.41663 4083.21021 0.00024
1754 32.29207 4465.66941 4502.40967 0.00022
1755 32.30507 4657.07307 4816.36035 0.00021
1756 32.31807 4597.24519 4596.84033 0.00022
1757 32.33107 4235.73928 4277.16016 0.00023
1758 32.34407 3819.77696 3856.40991 0.00026
1759 32.35707 3403.06490 3469.21021 0.00029
1760 32.37007 3054.27189 3169.68994 0.00032
1761 32.38307 2825.81389 2894.43994 0.00035
1762 32.39607 2619.32908 2745.76025 0.00036
1763 32.40907 2409.00848 2480.04004 0.00040
1764 32.42207 2178.12675 2162.25000 0.00046
1765 32.43507 1928.88345 1892.25000 0.00053
1766 32.44807 1711.70976 1689.20984 0.00059
1767 32.46107 1537.24910 1482.25000 0.00067
1768 32.47407 1411.04681 1354.23999 0.00074
1769 32.48707 1337.62026 1354.23999 0.00074
1770 32.50007 1295.27611 1332.25000 0.00075
1771 32.51307 1265.58573 1253.16016 0.00080
1772 32.52607 1241.83430 1232.00989 0.00081
1773 32.53907 1217.44648 1108.88989 0.00090
1774 32.55207 1193.69410 1149.21008 0.00087
1775 32.56507 1173.05911 1135.69006 0.00088
1776 32.57807 1156.42304 1156.00000 0.00087
1777 32.59107 1144.57574 1142.43994 0.00088
1778 32.60407 1135.17292 1095.60986 0.00091
1779 32.61707 1126.23085 1069.29004 0.00094
1780 32.63007 1118.10975 1108.88989 0.00090
1781 32.64307 1112.42511 1108.88989 0.00090
1782 32.65607 1111.65532 1095.60986 0.00091
1783 32.66907 1117.15398 1082.41016 0.00092
1784 32.68207 1130.52065 1102.23999 0.00091
1785 32.69507 1158.32530 1108.88989 0.00090
1786 32.70807 1200.37862 1218.01013 0.00082
1787 32.72107 1256.76054 1232.00989 0.00081
1788 32.73407 1328.47066 1346.89001 0.00074
1789 32.74707 1412.58908 1383.84009 0.00072
1790 32.76007 1488.08685 1482.25000 0.00067
1791 32.77307 1543.17210 1544.48999 0.00065
1792 32.78607 1566.06930 1489.95984 0.00067
1793 32.79907 1531.00491 1497.69006 0.00067
1794 32.81207 1476.91735 1474.56006 0.00068
1795 32.82507 1418.11289 1391.28992 0.00072
1796 32.83807 1367.28595 1376.40991 0.00073
1797 32.85107 1334.80920 1346.89001 0.00074
1798 32.86407 1303.70567 1274.49011 0.00078
1799 32.87707 1269.00994 1218.01013 0.00082
1800 32.89007 1227.28451 1169.64001 0.00085
1801 32.90307 1179.80959 1122.25000 0.00089
1802 32.91607 1136.98196 1108.88989 0.00090
1803 32.92907 1101.09342 1049.76013 0.00095
1804 32.94207 1073.73180 1017.60999 0.00098
1805 32.95507 1056.99534 1017.60999 0.00098
1806 32.96807 1046.11245 1004.89008 0.00100
1807 32.98107 1038.91434 979.68994 0.00102
1808 32.99407 1034.34120 961.00000 0.00104
1809 33.00707 1031.65552 992.25000 0.00101
1810 33.02007 1029.91612 985.95996 0.00101
1811 33.03307 1028.81076 967.21002 0.00103
1812 33.04607 1028.25647 961.00000 0.00104
1813 33.05907 1028.17644 973.44006 0.00103
1814 33.07207 1028.48300 973.44006 0.00103
1815 33.08507 1029.10965 985.95996 0.00101
1816 33.09807 1030.09414 1004.89008 0.00100
1817 33.11107 1031.40855 1043.28992 0.00096
1818 33.12407 1033.05495 1030.40991 0.00097
1819 33.13707 1034.99545 979.68994 0.00102
1820 33.15007 1037.32791 967.21002 0.00103
1821 33.16307 1040.03693 985.95996 0.00101
1822 33.17607 1043.16387 998.56000 0.00100
1823 33.18907 1046.73058 1036.84009 0.00096
1824 33.20207 1050.89431 1030.40991 0.00097
1825 33.21507 1055.75490 1030.40991 0.00097
1826 33.22807 1061.38084 1075.83997 0.00093
1827 33.24107 1067.87582 1095.60986 0.00091
1828 33.25407 1075.53339 1108.88989 0.00090
1829 33.26707 1085.03924 1095.60986 0.00091
1830 33.28007 1096.63981 1108.88989 0.00090
1831 33.29307 1110.92975 1108.88989 0.00090
1832 33.30607 1128.76595 1135.69006 0.00088
1833 33.31907 1153.69411 1162.80994 0.00086
1834 33.33207 1187.34883 1232.00989 0.00081
1835 33.34507 1232.30000 1281.63989 0.00078
1836 33.35807 1291.49241 1354.23999 0.00074
1837 33.37107 1376.22250 1459.24011 0.00069
1838 33.38407 1487.96001 1584.03992 0.00063
1839 33.39707 1624.02707 1789.28992 0.00056
1840 33.41007 1781.92415 1900.95984 0.00053
1841 33.42307 1970.04740 2043.04004 0.00049
1842 33.43607 2166.80307 2313.60986 0.00043
1843 33.44907 2387.00483 2540.16016 0.00039
1844 33.46207 2646.71857 2787.83984 0.00036
1845 33.47507 2983.95963 3192.25000 0.00031
1846 33.48807 3382.29683 3540.25000 0.00028
1847 33.50107 3782.90529 4006.88989 0.00025
1848 33.51407 4126.46393 4316.48975 0.00023
1849 33.52707 4291.20274 4408.95996 0.00023
1850 33.54007 4221.05767 4329.64063 0.00023
1851 33.55307 4058.34473 4032.25000 0.00025
1852 33.56607 3880.38538 3943.83984 0.00025
1853 33.57907 3770.00400 3745.44019 0.00027
1854 33.59207 3767.90003 3672.35986 0.00027
1855 33.60507 3770.20057 3660.25000 0.00027
1856 33.61807 3674.53691 3588.01025 0.00028
1857 33.63107 3458.96562 3294.76025 0.00030
1858 33.64407 3133.62537 2905.21021 0.00034
1859 33.65707 2776.70918 2621.44019 0.00038
1860 33.67007 2475.13609 2410.80981 0.00041
1861 33.68307 2249.19483 2265.75977 0.00044
1862 33.69607 2104.63918 2052.08984 0.00049
1863 33.70907 2009.34208 1962.48999 0.00051
1864 33.72207 1924.40604 1900.95984 0.00053
1865 33.73507 1858.57649 1883.56018 0.00053
1866 33.74807 1823.88771 1874.88989 0.00053
1867 33.76107 1854.65590 1857.60986 0.00054
1868 33.77407 1971.34832 1998.09009 0.00050
1869 33.78707 2181.14521 2134.44019 0.00047
1870 33.80007 2490.76405 2460.15991 0.00041
1871 33.81307 2946.90619 2948.48999 0.00034
1872 33.82607 3461.59899 3340.83984 0.00030
1873 33.83907 3969.30913 3806.89014 0.00026
1874 33.85207 4406.58998 4369.20996 0.00023
1875 33.86507 4548.02690 4569.75977 0.00022
1876 33.87807 4426.82067 4569.75977 0.00022
1877 33.89107 4130.01579 4121.63965 0.00024
1878 33.90407 3729.58182 3782.25000 0.00026
1879 33.91707 3397.97542 3422.25000 0.00029
1880 33.93007 3163.27239 3169.68994 0.00032
1881 33.94307 2972.40352 3047.04004 0.00033
1882 33.95607 2788.81368 2798.41016 0.00036
1883 33.96907 2542.28129 2470.09009 0.00040
1884 33.98207 2253.05499 2209.00000 0.00045
1885 33.99507 1961.95616 1883.56018 0.00053
1886 34.00807 1693.22396 1632.16016 0.00061
1887 34.02107 1489.71089 1474.56006 0.00068
1888 34.03407 1348.44829 1310.44006 0.00076
1889 34.04707 1248.51424 1253.16016 0.00080
1890 34.06007 1181.71572 1162.80994 0.00086
1891 34.07307 1140.91171 1142.43994 0.00088
1892 34.08607 1113.34160 1095.60986 0.00091
1893 34.09907 1092.48543 1062.75989 0.00094
1894 34.11207 1076.42385 1043.28992 0.00096
1895 34.12507 1064.05646 992.25000 0.00101
1896 34.13807 1054.42703 1004.89008 0.00100
1897 34.15107 1046.60382 1024.00000 0.00098
1898 34.16407 1040.46363 1062.75989 0.00094
1899 34.17707 1036.02126 1004.89008 0.00100
1900 34.19007 1033.60339 985.95996 0.00101
1901 34.20307 1032.69184 1049.76013 0.00095
1902 34.21607 1032.88626 1075.83997 0.00093
1903 34.22907 1033.76879 1030.40991 0.00097
1904 34.24207 1034.48016 1024.00000 0.00098
1905 34.25507 1033.28054 1024.00000 0.00098
1906 34.26807 1030.29467 1017.60999 0.00098
1907 34.28107 1025.90475 985.95996 0.00101
1908 34.29407 1020.80790 985.95996 0.00101
1909 34.30707 1016.60125 998.56000 0.00100
1910 34.32007 1013.48659 1004.89008 0.00100
1911 34.33307 1011.10107 1017.60999 0.00098
1912 34.34607 1009.12700 1017.60999 0.00098
1913 34.35907 1006.91727 1024.00000 0.00098
1914 34.37207 1004.49867 1011.23993 0.00099
1915 34.38507 1002.25352 992.25000 0.00101
1916 34.39807 1000.45815 979.68994 0.00102
1917 34.41107 999.40399 992.25000 0.00101
1918 34.42407 999.42472 1011.23993 0.00099
1919 34.43707 1000.26310 1011.23993 0.00099
1920 34.45007 1001.94127 1017.60999 0.00098
1921 34.46307 1004.48654 998.56000 0.00100
1922 34.47607 1008.31255 961.00000 0.00104
1923 34.48907 1013.59125 961.00000 0.00104
1924 34.50207 1020.65326 985.95996 0.00101
1925 34.51507 1030.00058 1004.89008 0.00100
1926 34.52807 1043.30117 1004.89008 0.00100
1927 34.54107 1062.93516 992.25000 0.00101
1928 34.55407 1090.37421 1011.23993 0.00099
1929 34.56707 1127.93603 1043.28992 0.00096
1930 34.58007 1180.47919 1089.00000 0.00092
1931 34.59307 1256.93886 1169.64001 0.00085
1932 34.60607 1352.50530 1281.63989 0.00078
1933 34.61907 1463.19734 1354.23999 0.00074
1934 34.63207 1584.11101 1497.69006 0.00067
1935 34.64507 1683.99567 1592.01013 0.00063
1936 34.65807 1740.53542 1672.81018 0.00060
1937 34.67107 1749.15725 1747.23999 0.00057
1938 34.68407 1710.67486 1747.23999 0.00057
1939 34.69707 1641.81478 1616.04004 0.00062
1940 34.71007 1590.09541 1544.48999 0.00065
1941 34.72307 1562.27769 1544.48999 0.00065
1942 34.73607 1565.94602 1505.43994 0.00066
1943 34.74907 1596.80565 1624.08997 0.00062
1944 34.76207 1640.81070 1608.00989 0.00062
1945 34.77507 1705.16315 1552.36011 0.00064
1946 34.78807 1810.73601 1764.00000 0.00057
1947 34.80107 1966.27832 1909.69006 0.00052
1948 34.81407 2159.19837 2088.48999 0.00048
1949 34.82707 2367.14017 2294.41016 0.00044
1950 34.84007 2546.69392 2530.08984 0.00040
1951 34.85307 2608.80056 2652.25000 0.00038
1952 34.86607 2566.02066 2641.96021 0.00038
1953 34.87907 2433.57093 2450.25000 0.00041
1954 34.89207 2243.41666 2227.84009 0.00045
1955 34.90507 2086.22496 2061.16016 0.00049
1956 34.91807 1971.79383 1892.25000 0.00053
1957 34.93107 1886.53133 1849.00000 0.00054
1958 34.94407 1813.24725 1831.83997 0.00055
1959 34.95707 1710.07088 1664.63989 0.00060
1960 34.97007 1585.17324 1584.03992 0.00063
1961 34.98307 1451.29366 1383.84009 0.00072
1962 34.99607 1320.49099 1281.63989 0.00078
1963 35.00907 1217.84781 1204.09009 0.00083
1964 35.02207 1142.06504 1095.60986 0.00091
1965 35.03507 1087.31501 1049.76013 0.00095
1966 35.04807 1050.19154 1062.75989 0.00094
1967 35.06107 1027.76800 1004.89008 0.00100
1968 35.07407 1012.46153 1056.25000 0.00095
1969 35.08707 1001.08832 1011.23993 0.00099
1970 35.10007 992.42011 948.63995 0.00105
1971 35.11307 985.74010 1024.00000 0.00098
1972 35.12607 980.34724 1036.84009 0.00096
1973 35.13907 975.74869 973.44006 0.00103
1974 35.15207 971.82165 1024.00000 0.00098
1975 35.16507 968.49960 1011.23993 0.00099
1976 35.17807 965.72827 930.25000 0.00107
1977 35.19107 963.30489 1030.40991 0.00097
1978 35.20407 961.18518 967.21002 0.00103
1979 35.21707 959.33724 924.15997 0.00108
1980 35.23007 957.78918 985.95996 0.00101
1981 35.24307 956.44583 1011.23993 0.00099
1982 35.25607 955.28228 961.00000 0.00104
1983 35.26907 954.27827 942.49005 0.00106
1984 35.28207 953.45751 936.36005 0.00107
1985 35.29507 952.78459 906.01001 0.00110
1986 35.30807 952.26312 954.81000 0.00105
1987 35.32107 951.88294 936.36005 0.00107
1988 35.33407 951.65418 942.49005 0.00106
1989 35.34707 951.56976 1004.89008 0.00100
1990 35.36007 951.61867 954.81000 0.00105
1991 35.37307 951.79321 918.08997 0.00109
1992 35.38607 952.10527 918.08997 0.00109
1993 35.39907 952.57575 973.44006 0.00103
1994 35.41207 953.22124 973.44006 0.00103
1995 35.42507 954.03096 942.49005 0.00106
1996 35.43807 955.02193 961.00000 0.00104
1997 35.45107 956.23073 973.44006 0.00103
1998 35.46407 957.75728 992.25000 0.00101
1999 35.47707 959.60003 961.00000 0.00104
2000 35.49007 961.83381 967.21002 0.00103
2001 35.50307 964.55593 1030.40991 0.00097
2002 35.51607 968.16538 998.56000 0.00100
2003 35.52907 972.79444 992.25000 0.00101
2004 35.54207 978.69331 998.56000 0.00100
2005 35.55507 986.22028 1036.84009 0.00096
2006 35.56807 996.62637 1043.28992 0.00096
2007 35.58107 1011.36757 1062.75989 0.00094
2008 35.59407 1031.53296 1056.25000 0.00095
2009 35.60707 1058.86961 1069.29004 0.00094
2010 35.62007 1097.57208 1102.23999 0.00091
2011 35.63307 1155.67401 1162.80994 0.00086
2012 35.64607 1233.19710 1253.16016 0.00080
2013 35.65907 1331.21430 1376.40991 0.00073
2014 35.67207 1451.03335 1528.80994 0.00065
2015 35.68507 1583.94812 1640.25000 0.00061
2016 35.69807 1700.00520 1780.84009 0.00056
2017 35.71107 1781.48932 1892.25000 0.00053
2018 35.72407 1812.38865 1900.95984 0.00053
2019 35.73707 1762.19537 1814.75989 0.00055
2020 35.75007 1682.53508 1713.96008 0.00058
2021 35.76307 1600.89349 1656.49011 0.00060
2022 35.77607 1536.45133 1576.09009 0.00063
2023 35.78907 1505.64226 1568.15991 0.00064
2024 35.80207 1489.47498 1584.03992 0.00063
2025 35.81507 1474.61487 1536.64001 0.00065
2026 35.82807 1462.22423 1474.56006 0.00068
2027 35.84107 1451.38005 1406.25000 0.00071
2028 35.85407 1456.16156 1436.41016 0.00070
2029 35.86707 1488.55270 1513.21008 0.00066
2030 35.88007 1557.85483 1568.15991 0.00064
2031 35.89307 1651.29628 1689.20984 0.00059
2032 35.90607 1748.70057 1831.83997 0.00055
2033 35.91907 1826.07817 1900.95984 0.00053
2034 35.93207 1847.90416 1900.95984 0.00053
2035 35.94507 1797.91524 1874.88989 0.00053
2036 35.95807 1715.89230 1857.60986 0.00054
2037 35.97107 1620.47247 1705.68994 0.00059
2038 35.98407 1539.28507 1600.00000 0.00063
2039 35.99707 1490.76037 1584.03992 0.00063
2040 36.01007 1452.91508 1521.00000 0.00066
2041 36.02307 1416.12669 1421.29004 0.00070
2042 36.03607 1369.79566 1361.61011 0.00073
2043 36.04907 1305.58987 1324.96008 0.00075
2044 36.06207 1239.74872 1296.00000 0.00077
2045 36.07507 1178.42251 1211.03992 0.00083
2046 36.08807 1127.84002 1162.80994 0.00086
2047 36.10107 1096.86926 1142.43994 0.00088
2048 36.11407 1079.09596 1128.95984 0.00089
2049 36.12707 1072.32195 1056.25000 0.00095
2050 36.14007 1076.04750 1089.00000 0.00092
2051 36.15307 1091.76771 1122.25000 0.00089
2052 36.16607 1118.26175 1082.41016 0.00092
2053 36.17907 1157.73296 1135.69006 0.00088
2054 36.19207 1213.21074 1218.01013 0.00082
2055 36.20507 1303.54521 1239.04004 0.00081
2056 36.21807 1431.00110 1339.55994 0.00075
2057 36.23107 1602.12232 1497.69006 0.00067
2058 36.24407 1821.68656 1697.44006 0.00059
2059 36.25707 2101.62480 2043.04004 0.00049
2060 36.27007 2404.58163 2313.60986 0.00043
2061 36.28307 2677.47711 2580.63989 0.00039
2062 36.29607 2878.44111 2840.88989 0.00035
2063 36.30907 2946.95744 2970.25000 0.00034
2064 36.32207 2825.78542 2916.00000 0.00034
2065 36.33507 2629.90634 2704.00000 0.00037
2066 36.34807 2413.97561 2440.36011 0.00041
2067 36.36107 2228.97986 2313.60986 0.00043
2068 36.37407 2122.63903 2190.23999 0.00046
2069 36.38707 2042.69935 2052.08984 0.00049
2070 36.40007 1956.76821 1998.09009 0.00050
2071 36.41307 1846.50202 1840.41016 0.00054
2072 36.42607 1696.61923 1664.63989 0.00060
2073 36.43907 1532.82554 1521.00000 0.00066
2074 36.45207 1381.74426 1369.00000 0.00073
2075 36.46507 1253.19181 1204.09009 0.00083
2076 36.47807 1154.29656 1043.28992 0.00096
2077 36.49107 1093.09524 1043.28992 0.00096
2078 36.50407 1049.96993 1056.25000 0.00095
2079 36.51707 1020.40268 985.95996 0.00101
2080 36.53007 1000.35895 1017.60999 0.00098
2081 36.54307 987.09872 998.56000 0.00100
2082 36.55607 977.18300 1011.23993 0.00099
2083 36.56907 969.26253 948.63995 0.00105
2084 36.58207 962.85538 942.49005 0.00106
2085 36.59507 957.70159 948.63995 0.00105
2086 36.60807 953.65947 973.44006 0.00103
2087 36.62107 950.33027 961.00000 0.00104
2088 36.63407 947.66338 961.00000 0.00104
2089 36.64707 945.66446 961.00000 0.00104
2090 36.66007 944.34363 906.01001 0.00110
2091 36.67307 943.44872 985.95996 0.00101
2092 36.68607 942.84123 967.21002 0.00103
2093 36.69907 942.35385 906.01001 0.00110
2094 36.71207 941.63835 900.00000 0.00111
2095 36.72507 940.74079 882.09003 0.00113
2096 36.73807 939.69132 936.36005 0.00107
2097 36.75107 938.62363 936.36005 0.00107
2098 36.76407 937.88063 888.03998 0.00113
2099 36.77707 937.52963 954.81000 0.00105
2100 36.79007 937.47022 924.15997 0.00108
2101 36.80307 937.63885 936.36005 0.00107
2102 36.81607 937.91302 924.15997 0.00108
2103 36.82907 938.26460 912.04004 0.00110
2104 36.84207 938.75772 900.00000 0.00111
2105 36.85507 939.42864 918.08997 0.00109
2106 36.86807 940.42175 936.36005 0.00107
2107 36.88107 941.76267 954.81000 0.00105
2108 36.89407 943.44975 973.44006 0.00103
2109 36.90707 945.46790 998.56000 0.00100
2110 36.92007 947.88358 942.49005 0.00106
2111 36.93307 950.77748 948.63995 0.00105
2112 36.94607 954.13538 936.36005 0.00107
2113 36.95907 958.00622 918.08997 0.00109
2114 36.97207 962.47233 948.63995 0.00105
2115 36.98507 967.98093 948.63995 0.00105
2116 36.99807 974.56798 936.36005 0.00107
2117 37.01107 982.50356 985.95996 0.00101
2118 37.02407 992.08014 1004.89008 0.00100
2119 37.03707 1004.51959 1024.00000 0.00098
2120 37.05007 1020.84665 1089.00000 0.00092
2121 37.06307 1042.01332 1075.83997 0.00093
2122 37.07607 1069.49009 1049.76013 0.00095
2123 37.08907 1106.57117 1049.76013 0.00095
2124 37.10207 1161.62702 1089.00000 0.00092
2125 37.11507 1237.76884 1190.25000 0.00084
2126 37.12807 1340.84879 1260.25000 0.00079
2127 37.14107 1477.06405 1376.40991 0.00073
2128 37.15407 1672.34007 1592.01013 0.00063
2129 37.16707 1910.99843 1797.76013 0.00056
2130 37.18007 2175.62472 2025.00000 0.00049
2131 37.19307 2445.02410 2304.00000 0.00043
2132 37.20607 2662.54408 2520.04004 0.00040
2133 37.21907 2751.66603 2693.61011 0.00037
2134 37.23207 2720.99985 2766.75977 0.00036
2135 37.24507 2589.15652 2580.63989 0.00039
2136 37.25807 2393.69484 2430.48999 0.00041
2137 37.27107 2233.43132 2284.83984 0.00044
2138 37.28407 2128.53492 2143.68994 0.00047
2139 37.29707 2067.03186 2070.25000 0.00048
2140 37.31007 2032.72834 2052.08984 0.00049
2141 37.32307 1983.98315 1962.48999 0.00051
2142 37.33607 1916.51451 1874.88989 0.00053
2143 37.34907 1848.65754 1789.28992 0.00056
2144 37.36207 1798.08860 1738.89001 0.00058
2145 37.37507 1793.61132 1722.25000 0.00058
2146 37.38807 1874.19020 1849.00000 0.00054
2147 37.40107 2047.14067 2034.00989 0.00049
2148 37.41407 2297.68548 2342.56006 0.00043
2149 37.42707 2610.99010 2704.00000 0.00037
2150 37.44007 2962.60056 3014.01025 0.00033
2151 37.45307 3246.33804 3271.84009 0.00031
2152 37.46607 3401.96219 3364.00000 0.00030
2153 37.47907 3410.54257 3504.64014 0.00029
2154 37.49207 3259.93375 3306.25000 0.00030
2155 37.50507 2998.91245 3036.00977 0.00033
2156 37.51807 2775.39001 2724.84009 0.00037
2157 37.53107 2609.18383 2631.68994 0.00038
2158 37.54407 2505.48979 2560.35986 0.00039
2159 37.55707 2437.77563 2500.00000 0.00040
2160 37.57007 2335.67775 2284.83984 0.00044
2161 37.58307 2183.84953 2180.89014 0.00046
2162 37.59607 1989.69497 1998.09009 0.00050
2163 37.60907 1773.73237 1772.40991 0.00056
2164 37.62207 1580.81737 1521.00000 0.00066
2165 37.63507 1423.87076 1346.89001 0.00074
2166 37.64807 1303.00549 1376.40991 0.00073
2167 37.66107 1215.45409 1232.00989 0.00081
2168 37.67407 1157.71027 1190.25000 0.00084
2169 37.68707 1111.22880 1102.23999 0.00091
2170 37.70007 1073.39781 1069.29004 0.00094
2171 37.71307 1043.71484 1075.83997 0.00093
2172 37.72607 1021.10940 1017.60999 0.00098
2173 37.73907 1003.22566 1075.83997 0.00093
2174 37.75207 990.16271 1011.23993 0.00099
2175 37.76507 980.23641 1036.84009 0.00096
2176 37.77807 972.81618 1024.00000 0.00098
2177 37.79107 967.23314 1017.60999 0.00098
2178 37.80407 963.02347 998.56000 0.00100
2179 37.81707 959.80140 979.68994 0.00102
2180 37.83007 957.40567 985.95996 0.00101
2181 37.84307 955.75908 906.01001 0.00110
2182 37.85607 954.69426 961.00000 0.00104
2183 37.86907 954.15961 973.44006 0.00103
2184 37.88207 954.13038 930.25000 0.00107
2185 37.89507 954.65776 930.25000 0.00107
2186 37.90807 955.66720 888.03998 0.00113
2187 37.92107 957.17580 961.00000 0.00104
2188 37.93407 959.17515 967.21002 0.00103
2189 37.94707 961.69316 1011.23993 0.00099
2190 37.96007 964.74693 998.56000 0.00100
2191 37.97307 968.46590 954.81000 0.00105
2192 37.98607 972.89664 985.95996 0.00101
2193 37.99907 978.16559 985.95996 0.00101
2194 38.01207 984.37761 1004.89008 0.00100
2195 38.02507 992.06327 1030.40991 0.00097
2196 38.03807 1001.41010 1043.28992 0.00096
2197 38.05107 1012.85493 1082.41016 0.00092
2198 38.06407 1026.82230 1135.69006 0.00088
2199 38.07707 1044.76583 1102.23999 0.00091
2200 38.09007 1068.32861 1095.60986 0.00091
2201 38.10307 1099.38294 1115.56006 0.00090
2202 38.11607 1139.90479 1169.64001 0.00085
2203 38.12907 1194.24517 1197.15991 0.00084
2204 38.14207 1272.65327 1317.68994 0.00076
2205 38.15507 1379.35995 1391.28992 0.00072
2206 38.16807 1520.13755 1568.15991 0.00064
2207 38.18107 1700.61543 1789.28992 0.00056
2208 38.19407 1934.40900 1971.36011 0.00051
2209 38.20707 2197.86775 2284.83984 0.00044
2210 38.22007 2476.57861 2590.81006 0.00039
2211 38.23307 2746.32981 2830.23999 0.00035
2212 38.24607 2947.08834 2948.48999 0.00034
2213 38.25907 3077.86325 3036.00977 0.00033
2214 38.27207 3168.05393 3192.25000 0.00031
2215 38.28507 3208.41645 3306.25000 0.00030
2216 38.29807 3221.19796 3364.00000 0.00030
2217 38.31107 3215.29423 3306.25000 0.00030
2218 38.32407 3121.43752 3249.00000 0.00031
2219 38.33707 3008.59931 3169.68994 0.00032
2220 38.35007 2902.27890 3025.00000 0.00033
2221 38.36307 2812.19690 2916.00000 0.00034
2222 38.37607 2787.99200 2809.00000 0.00036
2223 38.38907 2822.43302 2787.83984 0.00036
2224 38.40207 2886.31169 2830.23999 0.00035
2225 38.41507 2961.52686 2872.95972 0.00035
2226 38.42807 3006.61840 2916.00000 0.00034
2227 38.44107 2993.59250 2926.80981 0.00034
2228 38.45407 2926.78806 2851.56006 0.00035
2229 38.46707 2823.16160 2724.84009 0.00037
2230 38.48007 2740.10942 2693.61011 0.00037
2231 38.49307 2732.40443 2735.29004 0.00037
2232 38.50607 2810.97892 2872.95972 0.00035
2233 38.51907 2954.49157 3003.03979 0.00033
2234 38.53207 3128.01099 3158.44019 0.00032
2235 38.54507 3274.95959 3364.00000 0.00030
2236 38.55807 3372.72974 3481.00000 0.00029
2237 38.57107 3419.71242 3481.00000 0.00029
2238 38.58407 3428.42865 3492.80981 0.00029
2239 38.59707 3427.81443 3492.80981 0.00029
2240 38.61007 3429.78058 3516.48999 0.00028
2241 38.62307 3475.89330 3457.43994 0.00029
2242 38.63607 3565.57630 3648.16016 0.00027
2243 38.64907 3683.12298 3696.63989 0.00027
2244 38.66207 3786.75475 3745.44019 0.00027
2245 38.67507 3789.61429 3757.68994 0.00027
2246 38.68807 3694.22692 3648.16016 0.00027
2247 38.70107 3508.59994 3492.80981 0.00029
2248 38.71407 3263.91616 3226.23999 0.00031
2249 38.72707 3063.93102 3047.04004 0.00033
2250 38.74007 2929.05222 2948.48999 0.00034
2251 38.75307 2838.86432 2872.95972 0.00035
2252 38.76607 2774.58847 2851.56006 0.00035
2253 38.77907 2674.55741 2641.96021 0.00038
2254 38.79207 2495.23632 2430.48999 0.00041
2255 38.80507 2279.19417 2218.40991 0.00045
2256 38.81807 2046.95762 2007.03992 0.00050
2257 38.83107 1840.38331 1789.28992 0.00056
2258 38.84407 1686.56422 1681.00000 0.00059
2259 38.85707 1568.22321 1576.09009 0.00063
2260 38.87007 1476.19113 1482.25000 0.00067
2261 38.88307 1404.52453 1376.40991 0.00073
2262 38.89607 1329.70163 1303.20984 0.00077
2263 38.90907 1256.18690 1197.15991 0.00084
2264 38.92207 1188.20383 1149.21008 0.00087
2265 38.93507 1128.68256 1102.23999 0.00091
2266 38.94807 1082.48385 1004.89008 0.00100
2267 38.96107 1048.26470 967.21002 0.00103
2268 38.97407 1022.70369 1036.84009 0.00096
2269 38.98707 1004.43611 998.56000 0.00100
2270 39.00007 992.16606 930.25000 0.00107
2271 39.01307 983.42616 985.95996 0.00101
2272 39.02607 976.88582 936.36005 0.00107
2273 39.03907 972.12187 906.01001 0.00110
2274 39.05207 968.84251 942.49005 0.00106
2275 39.06507 966.69300 900.00000 0.00111
2276 39.07807 965.52408 979.68994 0.00102
2277 39.09107 965.33326 858.48993 0.00116
2278 39.10407 966.12610 894.00995 0.00112
2279 39.11707 967.87386 918.08997 0.00109
2280 39.13007 970.68870 1004.89008 0.00100
2281 39.14307 974.92106 948.63995 0.00105
2282 39.15607 980.65864 954.81000 0.00105
2283 39.16907 988.13622 1011.23993 0.00099
2284 39.18207 997.74822 998.56000 0.00100
2285 39.19507 1011.27540 1011.23993 0.00099
2286 39.20807 1028.96677 1043.28992 0.00096
2287 39.22107 1051.99225 1049.76013 0.00095
2288 39.23407 1081.86293 1049.76013 0.00095
2289 39.24707 1125.04859 1069.29004 0.00094
2290 39.26007 1185.33389 1135.69006 0.00088
2291 39.27307 1266.86907 1232.00989 0.00081
2292 39.28607 1375.32651 1413.75989 0.00071
2293 39.29907 1527.74182 1544.48999 0.00065
2294 39.31207 1733.94774 1738.89001 0.00058
2295 39.32507 1983.88962 1962.48999 0.00051
2296 39.33807 2269.86108 2371.69019 0.00042
2297 39.35107 2578.23076 2652.25000 0.00038
2298 39.36407 2836.29027 2959.36011 0.00034
2299 39.37707 3006.12011 3192.25000 0.00031
2300 39.39007 3078.14176 3249.00000 0.00031
2301 39.40307 3058.84278 3124.81006 0.00032
2302 39.41607 2983.21958 3069.16016 0.00033
2303 39.42907 2961.05621 3102.48999 0.00032
2304 39.44207 3009.51180 3113.63989 0.00032
2305 39.45507 3124.80195 3283.28979 0.00030
2306 39.46807 3247.65111 3387.23999 0.00030
2307 39.48107 3296.81916 3433.95972 0.00029
2308 39.49407 3237.07889 3329.29004 0.00030
2309 39.50707 3023.79838 3058.08984 0.00033
2310 39.52007 2729.86407 2787.83984 0.00036
2311 39.53307 2437.88004 2490.01025 0.00040
2312 39.54607 2187.06202 2237.29004 0.00045
2313 39.55907 2010.80619 2061.16016 0.00049
2314 39.57207 1892.84067 1989.15991 0.00050
2315 39.58507 1800.74553 1936.00000 0.00052
2316 39.59807 1709.17962 1789.28992 0.00056
2317 39.61107 1600.39858 1640.25000 0.00061
2318 39.62407 1476.03766 1513.21008 0.00066
2319 39.63707 1357.53756 1361.61011 0.00073
2320 39.65007 1249.83505 1218.01013 0.00082
2321 39.66307 1160.61554 1122.25000 0.00089
2322 39.67607 1099.95075 1089.00000 0.00092
2323 39.68907 1055.77574 1082.41016 0.00092
2324 39.70207 1024.76109 1030.40991 0.00097
2325 39.71507 1003.94287 979.68994 0.00102
2326 39.72807 991.41453 985.95996 0.00101
2327 39.74107 982.92852 998.56000 0.00100
2328 39.75407 977.49200 973.44006 0.00103
2329 39.76707 974.65344 979.68994 0.00102
2330 39.78007 974.40404 985.95996 0.00101
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2332 39.80607 981.03129 998.56000 0.00100
2333 39.81907 988.64303 985.95996 0.00101
2334 39.83207 1000.62986 979.68994 0.00102
2335 39.84507 1016.88207 985.95996 0.00101
2336 39.85807 1037.66640 1004.89008 0.00100
2337 39.87107 1063.80833 1036.84009 0.00096
2338 39.88407 1094.78093 1049.76013 0.00095
2339 39.89707 1127.65695 1102.23999 0.00091
2340 39.91007 1161.61731 1122.25000 0.00089
2341 39.92307 1199.31530 1115.56006 0.00090
2342 39.93607 1243.11268 1162.80994 0.00086
2343 39.94907 1299.45693 1169.64001 0.00085
2344 39.96207 1377.22241 1260.25000 0.00079
2345 39.97507 1484.28747 1332.25000 0.00075
2346 39.98807 1636.16991 1505.43994 0.00066
2347 40.00107 1827.85904 1713.96008 0.00058
2348 40.01407 2057.36360 1971.36011 0.00051
2349 40.02707 2318.96210 2294.41016 0.00044
2350 40.04007 2623.08430 2641.96021 0.00038
2351 40.05307 2931.70539 2970.25000 0.00034
2352 40.06607 3211.18564 3237.61011 0.00031
2353 40.07907 3429.67374 3492.80981 0.00029
2354 40.09207 3511.15878 3588.01025 0.00028
2355 40.10507 3427.84320 3492.80981 0.00029
2356 40.11807 3273.04251 3237.61011 0.00031
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4588 69.13407 945.01364 930.25000 0.00107
4589 69.14707 940.86559 912.04004 0.00110
4590 69.16007 937.12536 992.25000 0.00101
4591 69.17307 932.11595 924.15997 0.00108
4592 69.18607 926.54878 888.03998 0.00113
4593 69.19907 920.96630 936.36005 0.00107
4594 69.21207 914.84904 918.08997 0.00109
4595 69.22507 908.32256 876.16003 0.00114
4596 69.23807 901.97204 936.36005 0.00107
4597 69.25107 895.66609 912.04004 0.00110
4598 69.26407 889.19290 936.36005 0.00107
4599 69.27707 882.68092 888.03998 0.00113
4600 69.29007 876.65912 858.48993 0.00116
4601 69.30307 870.84525 882.09003 0.00113
4602 69.31607 864.96642 900.00000 0.00111
4603 69.32907 859.76983 906.01001 0.00110
4604 69.34207 854.89506 835.20996 0.00120
4605 69.35507 850.07767 888.03998 0.00113
4606 69.36807 845.41420 835.20996 0.00120
4607 69.38107 840.83908 858.48993 0.00116
4608 69.39407 835.61765 846.81000 0.00118
4609 69.40707 830.19545 817.96002 0.00122
4610 69.42007 825.07022 823.69006 0.00121
4611 69.43307 820.30889 789.61005 0.00127
4612 69.44607 816.27353 829.43994 0.00121
4613 69.45907 813.11588 789.61005 0.00127
4614 69.47207 810.61017 823.69006 0.00121
4615 69.48507 808.49669 817.96002 0.00122
4616 69.49807 806.64252 795.24005 0.00126
4617 69.51107 804.76784 800.88995 0.00125
4618 69.52407 802.70051 829.43994 0.00121
4619 69.53707 800.61221 784.00000 0.00128
4620 69.55007 798.64552 784.00000 0.00128
4621 69.56307 796.78802 767.29004 0.00130
4622 69.57607 795.16577 800.88995 0.00125
4623 69.58907 793.73986 835.20996 0.00120
4624 69.60207 792.48712 806.56000 0.00124
4625 69.61507 791.31600 789.61005 0.00127
4626 69.62807 790.38826 778.40997 0.00128
4627 69.64107 789.66808 756.25000 0.00132
4628 69.65407 789.17708 772.83997 0.00129
4629 69.66707 788.96859 772.83997 0.00129
4630 69.68007 788.96006 750.75995 0.00133
4631 69.69307 789.03560 761.76001 0.00131
4632 69.70607 789.13934 806.56000 0.00124
4633 69.71907 789.22761 778.40997 0.00128
4634 69.73207 789.14443 778.40997 0.00128
4635 69.74507 788.93473 772.83997 0.00129
4636 69.75807 788.60569 778.40997 0.00128
4637 69.77107 788.16908 784.00000 0.00128
4638 69.78407 787.63535 767.29004 0.00130
4639 69.79707 787.09173 789.61005 0.00127
4640 69.81007 786.63740 806.56000 0.00124
4641 69.82307 786.32155 789.61005 0.00127
4642 69.83607 786.20917 784.00000 0.00128
4643 69.84907 786.32819 784.00000 0.00128
4644 69.86207 786.62365 789.61005 0.00127
4645 69.87507 787.07833 800.88995 0.00125
4646 69.88807 787.68317 795.24005 0.00126
4647 69.90107 788.42440 778.40997 0.00128
4648 69.91407 789.25078 772.83997 0.00129
4649 69.92707 790.14073 756.25000 0.00132
4650 69.94007 791.08656 756.25000 0.00132
4651 69.95307 792.05075 784.00000 0.00128
4652 69.96607 793.01213 795.24005 0.00126

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
338 #Can find this by looking at line numbers in table below
_reflns_limit_h_min              0 #All of these - see table below
_reflns_limit_h_max              4
_reflns_limit_k_min              -5
_reflns_limit_k_max              5
_reflns_limit_l_min              -12
_reflns_limit_l_max              12
_reflns_d_resolution_high        8.61664 #Look in column 4 below
_reflns_d_resolution_low         1.33523

# start Validation Reply Form
_vrf_ATOM006_I                   
;
PROBLEM: _atom_site_U_iso_or_equiv is missing
RESPONSE: Thermal parameters quoted in Beq
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_chemical_name_systematic        '[(AgCl)(4-pica)]n'
_exptl_crystal_colour            powder
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_agcl_3pica_sol-liq_a
_database_code_depnum_ccdc_archive 'CCDC 2362558'
loop_
_audit_author_name
_audit_author_address
'Caterina Zuffa'
;University of Bologna
Italy
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(AgCl)(3-pica)]n'
_chemical_formula_moiety         'C6 H8 Ag Cl N2'
_chemical_formula_sum            'C6 H8 Ag Cl N2'
_chemical_formula_weight         251.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 N2 H8 Ag1 Cl1'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2824(5)
_cell_length_b                   6.0256(3)
_cell_length_c                   7.3134(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.918(8)
_cell_angle_gamma                90
_cell_volume                     386.96(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1209
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5190
_cell_measurement_theta_min      4.0850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2965
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.898
_diffrn_reflns_theta_min         4.102
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  44.00   1.00   51.83    --  -16.52  57.00  60.00   78
  2  ω    -53.00  56.00   1.00   51.83    --  -16.52  19.00   0.00  109
  3  ω    -25.00  20.00   1.00   51.83    --  -16.52 -99.00  90.00   45
  4  ω    -20.00  19.00   1.00   51.83    --  -16.52 -99.00 -60.00   39
  5  ω    -77.00   0.00   1.00   51.83    --  -16.52 -57.00-180.00   77
;
_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      0.0930657000
_diffrn_orient_matrix_UB_12      -0.0205361000
_diffrn_orient_matrix_UB_13      0.0527827000
_diffrn_orient_matrix_UB_21      -0.0368828000
_diffrn_orient_matrix_UB_22      0.0164773000
_diffrn_orient_matrix_UB_23      0.0611047000
_diffrn_orient_matrix_UB_31      -0.0219522000
_diffrn_orient_matrix_UB_32      -0.1147703000
_diffrn_orient_matrix_UB_33      -0.0006832000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.657
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.707
_reflns_number_gt                1397
_reflns_number_total             1647
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.030
_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)+(0.0235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.81(8)
 0.19(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.86021(7) 0.34025(12) 0.57869(9) 0.0503(2) Uani 1 1 d . . . . .
Cl1 Cl 0.9351(3) 0.1572(3) 0.2939(3) 0.0383(5) Uani 1 1 d . . . . .
N1 N 0.6504(8) 0.5324(12) 0.3885(9) 0.0343(17) Uani 1 1 d . . . . .
C3 C 0.3817(9) 0.5554(12) 0.2260(11) 0.0271(18) Uani 1 1 d . . . . .
C5 C 0.5451(10) 0.849(2) 0.2016(10) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.560126 0.987475 0.155077 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4009(11) 0.7619(13) 0.1546(12) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.317582 0.840613 0.076090 0.048 Uiso 1 1 calc R U . . .
N2 N 0.1059(8) 0.5905(11) 0.1779(9) 0.0369(18) Uani 1 1 d . . . . .
H2A H 0.026357 0.506459 0.174981 0.044 Uiso 1 1 calc R U . . .
H2B H 0.079908 0.666288 0.067532 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5089(10) 0.4523(12) 0.3422(11) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.496341 0.315232 0.393487 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6651(11) 0.7323(15) 0.3157(13) 0.045(2) Uani 1 1 d . . . . .
H6 H 0.762006 0.793274 0.344869 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2302(10) 0.4414(13) 0.1781(12) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.206319 0.373057 0.051688 0.045 Uiso 1 1 calc R U . . .
H7B H 0.237428 0.324022 0.271525 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Cl1 2.642(2) . ?
Ag1 Cl1 2.641(2) 2_756 ?
Ag1 N1 2.305(7) . ?
Ag1 N2 2.274(6) 2_646 ?
N1 C2 1.335(10) . ?
N1 C6 1.342(11) . ?
C3 C4 1.383(11) . ?
C3 C2 1.361(10) . ?
C3 C7 1.501(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.373(12) . ?
C5 C6 1.352(12) . ?
C4 H4 0.9300 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C7 1.462(10) . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?

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 103.71(5) 2_756 . ?
N1 Ag1 Cl1 96.95(17) . . ?
N1 Ag1 Cl1 102.73(19) . 2_756 ?
N2 Ag1 Cl1 107.53(18) 2_646 2_756 ?
N2 Ag1 Cl1 109.63(18) 2_646 . ?
N2 Ag1 N1 132.9(3) 2_646 . ?
Ag1 Cl1 Ag1 111.51(8) 2_746 . ?
C2 N1 Ag1 122.7(5) . . ?
C2 N1 C6 116.2(7) . . ?
C6 N1 Ag1 121.0(6) . . ?
C4 C3 C7 123.3(8) . . ?
C2 C3 C4 117.0(8) . . ?
C2 C3 C7 119.6(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.9(9) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(9) . . ?
C5 C4 H4 120.6 . . ?
Ag1 N2 H2A 107.4 2_656 . ?
Ag1 N2 H2B 107.4 2_656 . ?
H2A N2 H2B 106.9 . . ?
C7 N2 Ag1 119.8(5) . 2_656 ?
C7 N2 H2A 107.4 . . ?
C7 N2 H2B 107.4 . . ?
N1 C2 C3 125.2(7) . . ?
N1 C2 H2 117.4 . . ?
C3 C2 H2 117.4 . . ?
N1 C6 C5 122.8(9) . . ?
N1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C3 C7 H7A 108.9 . . ?
C3 C7 H7B 108.9 . . ?
N2 C7 C3 113.5(6) . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?

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 N1 C2 C3 -177.9(6) . . . . ?
Ag1 N1 C6 C5 179.1(7) . . . . ?
Ag1 N2 C7 C3 -44.8(9) 2_656 . . . ?
C4 C3 C2 N1 -1.7(12) . . . . ?
C4 C3 C7 N2 -41.5(11) . . . . ?
C4 C5 C6 N1 -0.6(14) . . . . ?
C2 N1 C6 C5 0.0(13) . . . . ?
C2 C3 C4 C5 1.0(12) . . . . ?
C2 C3 C7 N2 139.8(7) . . . . ?
C6 N1 C2 C3 1.2(12) . . . . ?
C6 C5 C4 C3 0.1(13) . . . . ?
C7 C3 C4 C5 -177.7(7) . . . . ?
C7 C3 C2 N1 177.1(7) . . . . ?

_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 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.688
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.81(8)
2 0.19(8)

_exptl_crystal_recrystallization_method 'Contact reaction'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
