# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_4picabromoidrata
_database_code_depnum_ccdc_archive 'CCDC 2170412'
loop_
_audit_author_name
_audit_author_address
'Lucia Maini'
;University of Bologna
Italy
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-05-02
_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        ?
_chemical_formula_moiety         'Br, C6 H9 N2'
_chemical_formula_sum            'C6 H9 Br N2'
_chemical_formula_weight         189.06
_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'
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'

_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                   7.8259(5)
_cell_length_b                   13.3434(7)
_cell_length_c                   7.8729(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.640(9)
_cell_angle_gamma                90
_cell_volume                     798.93(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5180
_cell_measurement_theta_min      4.0430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65876
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.672
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2231
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.672
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.967
_diffrn_reflns_theta_min         3.638
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.672
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  19.00   1.00   25.00    --  -16.52 -99.00-120.00   35
  2  ω    -18.00  11.00   1.00   25.00    --  -16.52 -99.00  90.00   29
  3  ω    -66.00   2.00   1.00   25.00    --  -16.52 -19.00 -30.00   68
;
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1052
_reflns_number_total             1427
_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 1.171.38.43 (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.069
_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)+(0.0321P)²+0.0378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C005(H00D,H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C008(H008), C009(H009)
2.c Idealised Me refined as rotating group:
 N002(H00A,H00B,H00C)
;
_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
Br01 Br 0.95215(6) 0.12326(3) 0.66046(6) 0.0582(2) Uani 1 1 d . . . . .
N002 N 0.9712(4) 0.3623(2) 0.7455(5) 0.0423(9) Uani 1 1 d . . . . .
H00A H 1.076825 0.378993 0.730838 0.051 Uiso 1 1 calc R U . . .
H00B H 0.961052 0.295845 0.745069 0.051 Uiso 1 1 calc R U . . .
H00C H 0.958209 0.386283 0.847243 0.051 Uiso 1 1 calc R U . . .
N003 N 0.3183(4) 0.3821(3) 0.6976(6) 0.0563(10) Uani 1 1 d . . . . .
C004 C 0.6548(4) 0.3951(3) 0.6390(6) 0.0391(10) Uani 1 1 d . . . . .
C005 C 0.8350(4) 0.4047(3) 0.6030(6) 0.0444(11) Uani 1 1 d . . . . .
H00D H 0.836610 0.370218 0.494901 0.053 Uiso 1 1 calc R U . . .
H00E H 0.860446 0.474893 0.588375 0.053 Uiso 1 1 calc R U . . .
C006 C 0.5933(5) 0.4662(3) 0.7356(6) 0.0466(11) Uani 1 1 d . . . . .
H006 H 0.663898 0.519990 0.783520 0.056 Uiso 1 1 calc R U . . .
C007 C 0.4260(5) 0.4570(3) 0.7608(6) 0.0537(12) Uani 1 1 d . . . . .
H007 H 0.386052 0.506128 0.825811 0.064 Uiso 1 1 calc R U . . .
C008 C 0.5447(5) 0.3166(3) 0.5717(6) 0.0566(13) Uani 1 1 d . . . . .
H008 H 0.580782 0.267112 0.504512 0.068 Uiso 1 1 calc R U . . .
C009 C 0.3797(5) 0.3131(4) 0.6065(7) 0.0695(16) Uani 1 1 d . . . . .
H009 H 0.307352 0.259108 0.563251 0.083 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
N002 H00A 0.8900 . ?
N002 H00B 0.8900 . ?
N002 H00C 0.8900 . ?
N002 C005 1.467(5) . ?
N003 C007 1.326(5) . ?
N003 C009 1.325(6) . ?
C004 C005 1.508(5) . ?
C004 C006 1.372(5) . ?
C004 C008 1.381(5) . ?
C005 H00D 0.9700 . ?
C005 H00E 0.9700 . ?
C006 H006 0.9300 . ?
C006 C007 1.375(5) . ?
C007 H007 0.9300 . ?
C008 H008 0.9300 . ?
C008 C009 1.383(5) . ?
C009 H009 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
H00A N002 H00B 109.5 . . ?
H00A N002 H00C 109.5 . . ?
H00B N002 H00C 109.5 . . ?
C005 N002 H00A 109.5 . . ?
C005 N002 H00B 109.5 . . ?
C005 N002 H00C 109.5 . . ?
C009 N003 C007 116.6(4) . . ?
C006 C004 C005 120.8(3) . . ?
C006 C004 C008 118.0(3) . . ?
C008 C004 C005 121.2(4) . . ?
N002 C005 C004 111.5(3) . . ?
N002 C005 H00D 109.3 . . ?
N002 C005 H00E 109.3 . . ?
C004 C005 H00D 109.3 . . ?
C004 C005 H00E 109.3 . . ?
H00D C005 H00E 108.0 . . ?
C004 C006 H006 120.4 . . ?
C004 C006 C007 119.3(4) . . ?
C007 C006 H006 120.4 . . ?
N003 C007 C006 123.7(4) . . ?
N003 C007 H007 118.1 . . ?
C006 C007 H007 118.1 . . ?
C004 C008 H008 120.8 . . ?
C004 C008 C009 118.4(4) . . ?
C009 C008 H008 120.8 . . ?
N003 C009 C008 124.0(4) . . ?
N003 C009 H009 118.0 . . ?
C008 C009 H009 118.0 . . ?

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
C004 C006 C007 N003 0.5(7) . . . . ?
C004 C008 C009 N003 1.6(7) . . . . ?
C005 C004 C006 C007 177.7(4) . . . . ?
C005 C004 C008 C009 -178.7(4) . . . . ?
C006 C004 C005 N002 85.8(5) . . . . ?
C006 C004 C008 C009 -0.6(6) . . . . ?
C007 N003 C009 C008 -1.5(7) . . . . ?
C008 C004 C005 N002 -96.2(5) . . . . ?
C008 C004 C006 C007 -0.3(6) . . . . ?
C009 N003 C007 C006 0.4(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
;
####################################################################### 
# 
# 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_agbr_3pica_new
_database_code_depnum_ccdc_archive 'CCDC 2170472'
loop_
_audit_author_name
_audit_author_address
'Lucia Maini'
;University of Bologna
Italy
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-05-02
_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        ?
_chemical_formula_moiety         'C6 H8 Ag Br N2'
_chemical_formula_sum            'C6 H8 Ag Br N2'
_chemical_formula_weight         295.92
_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'
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'

_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                   9.4518(6)
_cell_length_b                   6.1880(3)
_cell_length_c                   14.3981(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.712(6)
_cell_angle_gamma                90
_cell_volume                     810.65(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9610
_cell_measurement_theta_min      3.5870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    2.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3457
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.112
_diffrn_reflns_theta_min         3.606
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   67.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       19.0017   57.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00    6.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      -17.8298  -99.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   47.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -       19.0017  -77.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -69.00  -37.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      -17.8298  178.0000    0.0000 32
;
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1478
_reflns_number_total             1874
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.728
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0064(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   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.041
_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)+(0.0282P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C4(H4)
;
_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 0.84709(5) 0.69442(7) 0.76809(3) 0.0539(2) Uani 1 1 d . . . . .
Br1 Br 0.94526(6) 0.88454(8) 0.63060(4) 0.04132(19) Uani 1 1 d . . . . .
N2 N 0.8728(5) 0.9040(6) 0.9016(3) 0.0367(10) Uani 1 1 d . . . . .
H2A H 0.899365 0.815052 0.951870 0.044 Uiso 1 1 calc R U . . .
H2B H 0.949835 0.989149 0.904524 0.044 Uiso 1 1 calc R U . . .
N1 N 0.6486(5) 0.4896(6) 0.6890(3) 0.0398(10) Uani 1 1 d . . . . .
C2 C 0.5098(6) 0.5610(8) 0.6627(3) 0.0358(12) Uani 1 1 d . . . . .
H2 H 0.491566 0.699336 0.681979 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3923(6) 0.4440(8) 0.6091(3) 0.0337(11) Uani 1 1 d . . . . .
C5 C 0.5608(7) 0.1590(8) 0.6108(4) 0.0434(13) Uani 1 1 d . . . . .
H5 H 0.580818 0.019134 0.594426 0.052 Uiso 1 1 calc R U . . .
C6 C 0.6720(6) 0.2884(8) 0.6630(4) 0.0404(12) Uani 1 1 d . . . . .
H6 H 0.767217 0.233875 0.680888 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7585(6) 1.0437(8) 0.9201(4) 0.0430(13) Uani 1 1 d . . . . .
H7A H 0.756530 1.178239 0.885158 0.052 Uiso 1 1 calc R U . . .
H7B H 0.783372 1.077686 0.988345 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4190(7) 0.2379(8) 0.5827(4) 0.0451(14) Uani 1 1 d . . . . .
H4 H 0.342710 0.152904 0.546499 0.054 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 Br1 2.8471(7) 2_746 ?
Ag1 Br1 2.6757(7) . ?
Ag1 N2 2.276(4) . ?
Ag1 N1 2.295(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C7 1.464(6) . ?
N1 C2 1.338(6) . ?
N1 C6 1.336(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(7) . ?
C3 C7 1.505(7) 2_646 ?
C3 C4 1.373(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(7) . ?
C5 C4 1.380(8) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 H4 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 110.25(2) . 2_746 ?
N2 Ag1 Br1 113.26(11) . . ?
N2 Ag1 Br1 92.86(10) . 2_746 ?
N2 Ag1 N1 128.30(15) . . ?
N1 Ag1 Br1 106.04(10) . . ?
N1 Ag1 Br1 103.88(10) . 2_746 ?
Ag1 Br1 Ag1 104.248(19) . 2_756 ?
Ag1 N2 H2A 106.1 . . ?
Ag1 N2 H2B 106.1 . . ?
H2A N2 H2B 106.3 . . ?
C7 N2 Ag1 125.1(3) . . ?
C7 N2 H2A 106.1 . . ?
C7 N2 H2B 106.1 . . ?
C2 N1 Ag1 124.4(3) . . ?
C6 N1 Ag1 118.6(4) . . ?
C6 N1 C2 116.9(4) . . ?
N1 C2 H2 117.8 . . ?
N1 C2 C3 124.5(5) . . ?
C3 C2 H2 117.8 . . ?
C2 C3 C7 120.1(5) . 2_646 ?
C4 C3 C2 117.7(5) . . ?
C4 C3 C7 122.3(5) . 2_646 ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
N1 C6 C5 122.5(5) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N2 C7 C3 113.4(4) . 2_656 ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C3 C7 H7A 108.9 2_656 . ?
C3 C7 H7B 108.9 2_656 . ?
H7A C7 H7B 107.7 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 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
Ag1 N2 C7 C3 40.1(6) . . . 2_656 ?
Ag1 N1 C2 C3 175.0(4) . . . . ?
Ag1 N1 C6 C5 -176.3(4) . . . . ?
N1 C2 C3 C7 -177.4(5) . . . 2_646 ?
N1 C2 C3 C4 1.5(8) . . . . ?
C2 N1 C6 C5 0.7(7) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C6 N1 C2 C3 -1.9(8) . . . . ?
C6 C5 C4 C3 -1.0(8) . . . . ?
C7 C3 C4 C5 178.8(5) 2_646 . . . ?
C4 C5 C6 N1 0.6(8) . . . . ?

_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
;
####################################################################### 
# 
# 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_agbr_2pica_new
_database_code_depnum_ccdc_archive 'CCDC 2170471'
loop_
_audit_author_name
_audit_author_address
'Lucia Maini'
;University of Bologna
Italy
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-04-26
_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        ?
_chemical_formula_moiety         'C6 H8 Ag Br N2'
_chemical_formula_sum            'C6 H8 Ag Br N2'
_chemical_formula_weight         295.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ag
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'
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'

_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'

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   4.3871(5)
_cell_length_b                   10.1081(12)
_cell_length_c                   10.2510(18)
_cell_angle_alpha                113.498(14)
_cell_angle_beta                 97.081(12)
_cell_angle_gamma                93.535(9)
_cell_volume                     410.63(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7570
_cell_measurement_theta_min      4.0340
_cell_oxdiff_angle_alpha         113.498(14)
_cell_oxdiff_angle_beta          97.081(12)
_cell_oxdiff_angle_gamma         93.535(9)
_cell_oxdiff_length_a            4.3871(5)
_cell_oxdiff_length_b            10.1081(12)
_cell_oxdiff_length_c            10.2510(18)
_cell_oxdiff_measurement_reflns_used 703
_cell_oxdiff_volume              410.63(10)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67900
_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_density_diffrn    2.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3052
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.105
_diffrn_reflns_theta_min         3.704
_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 0.997
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  45.00   1.00    4.84    --   19.00 -38.00   0.00   98
  2  ω    -14.00  22.00   1.00    4.84    --  -17.75 -99.00  90.00   36
  3  ω    -21.00  55.00   1.00    4.84    --   19.00 -99.00 -90.00   76
  4  ω     43.00  93.00   1.00    4.84    --   19.00-178.00  60.00   50
  5  ω     -6.00  84.00   1.00    4.84    --   19.00  38.00-180.00   90
;
_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      -0.0315461000
_diffrn_orient_matrix_UB_12      0.0116298000
_diffrn_orient_matrix_UB_13      0.0697160000
_diffrn_orient_matrix_UB_21      0.1560934000
_diffrn_orient_matrix_UB_22      0.0300654000
_diffrn_orient_matrix_UB_23      0.0296770000
_diffrn_orient_matrix_UB_31      -0.0397762000
_diffrn_orient_matrix_UB_32      0.0700267000
_diffrn_orient_matrix_UB_33      0.0102065000
_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                1271
_reflns_number_total             1853
_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 1.171.38.42b (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    ?
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0030(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   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      0.983
_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)+(0.0274P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C3(H3), C4(H4)
;
_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 0.74485(11) 0.09834(5) 0.46284(6) 0.0639(2) Uani 1 1 d . . . . .
Br1 Br 1.16073(13) -0.01924(7) 0.30199(7) 0.0518(2) Uani 1 1 d . . . . .
N2 N 0.6537(10) 0.3352(5) 0.5755(6) 0.0501(13) Uani 1 1 d . . . . .
H2A H 0.826064 0.392657 0.586939 0.060 Uiso 1 1 calc R U . . .
H2B H 0.508896 0.353104 0.517904 0.060 Uiso 1 1 calc R U . . .
N1 N 0.2579(11) 0.5608(5) 0.6990(6) 0.0492(13) Uani 1 1 d . . . . .
C2 C 0.4718(13) 0.5268(6) 0.7843(7) 0.0446(14) Uani 1 1 d . . . . .
C6 C 0.1802(13) 0.6949(7) 0.7573(8) 0.0547(17) Uani 1 1 d . . . . .
H6 H 0.028760 0.720105 0.702490 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3039(15) 0.7988(7) 0.8907(8) 0.0612(19) Uani 1 1 d . . . . .
H5 H 0.244845 0.891886 0.923354 0.073 Uiso 1 1 calc R U . . .
C1 C 0.5554(14) 0.3744(6) 0.7152(7) 0.0574(17) Uani 1 1 d . . . . .
H1A H 0.720466 0.362221 0.780193 0.069 Uiso 1 1 calc R U . . .
H1B H 0.377341 0.306756 0.704108 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6023(14) 0.6226(7) 0.9192(7) 0.0544(16) Uani 1 1 d . . . . .
H3 H 0.748508 0.595307 0.974421 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5152(15) 0.7613(7) 0.9737(8) 0.0632(19) Uani 1 1 d . . . . .
H4 H 0.600883 0.827918 1.066113 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
Ag1 Ag1 3.2987(10) 2_756 ?
Ag1 Ag1 3.1990(11) 2_656 ?
Ag1 Br1 2.7782(9) 1_455 ?
Ag1 Br1 2.6281(8) . ?
Ag1 Br1 2.8204(10) 2_756 ?
Ag1 N2 2.292(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C1 1.454(7) . ?
N1 C2 1.357(7) . ?
N1 C6 1.331(7) . ?
C2 C1 1.508(7) . ?
C2 C3 1.359(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.368(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.353(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.385(8) . ?
C4 H4 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
Ag1 Ag1 Ag1 84.92(3) 2_656 2_756 ?
Br1 Ag1 Ag1 55.78(2) 1_455 2_656 ?
Br1 Ag1 Ag1 50.13(2) 2_756 2_756 ?
Br1 Ag1 Ag1 120.77(3) . 2_656 ?
Br1 Ag1 Ag1 54.54(2) 2_756 2_656 ?
Br1 Ag1 Ag1 123.29(3) 1_455 2_756 ?
Br1 Ag1 Ag1 55.45(2) . 2_756 ?
Br1 Ag1 Br1 110.31(3) 1_455 2_756 ?
Br1 Ag1 Br1 108.45(3) . 1_455 ?
Br1 Ag1 Br1 105.57(2) . 2_756 ?
N2 Ag1 Ag1 107.64(12) . 2_656 ?
N2 Ag1 Ag1 133.95(13) . 2_756 ?
N2 Ag1 Br1 98.78(12) . 1_455 ?
N2 Ag1 Br1 131.58(12) . . ?
N2 Ag1 Br1 101.15(13) . 2_756 ?
Ag1 Br1 Ag1 108.45(3) . 1_655 ?
Ag1 Br1 Ag1 74.43(2) . 2_756 ?
Ag1 Br1 Ag1 69.69(3) 1_655 2_756 ?
Ag1 N2 H2A 108.4 . . ?
Ag1 N2 H2B 108.4 . . ?
H2A N2 H2B 107.5 . . ?
C1 N2 Ag1 115.4(4) . . ?
C1 N2 H2A 108.4 . . ?
C1 N2 H2B 108.4 . . ?
C6 N1 C2 115.3(5) . . ?
N1 C2 C1 114.0(6) . . ?
N1 C2 C3 122.9(5) . . ?
C3 C2 C1 123.1(6) . . ?
N1 C6 H6 117.2 . . ?
N1 C6 C5 125.7(6) . . ?
C5 C6 H6 117.2 . . ?
C6 C5 H5 121.2 . . ?
C4 C5 C6 117.6(6) . . ?
C4 C5 H5 121.2 . . ?
N2 C1 C2 115.5(5) . . ?
N2 C1 H1A 108.4 . . ?
N2 C1 H1B 108.4 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(6) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?

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 N2 C1 C2 -175.5(4) . . . . ?
N1 C2 C1 N2 53.6(7) . . . . ?
N1 C2 C3 C4 0.1(9) . . . . ?
N1 C6 C5 C4 -2.7(10) . . . . ?
C2 N1 C6 C5 2.2(9) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C6 N1 C2 C1 -179.9(5) . . . . ?
C6 N1 C2 C3 -0.8(9) . . . . ?
C6 C5 C4 C3 1.7(10) . . . . ?
C1 C2 C3 C4 179.1(5) . . . . ?
C3 C2 C1 N2 -125.4(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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.790
####################################################################### 
# 
# 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_vd8
_database_code_depnum_ccdc_archive 'CCDC 2170476'
loop_
_audit_author_name
_audit_author_address
'Lucia Maini'
;University of Bologna
Italy
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-04-26
_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        
;
 ? 
;
_chemical_formula_moiety         'C6 H8 Ag I N2'
_chemical_formula_sum            'C6 H8 Ag I N2'
_chemical_formula_weight         342.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag I C6 N2 H8'
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'
I I -0.4742 1.8119 '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           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'

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

_cell_length_a                   4.4664(3)
_cell_length_b                   19.2155(11)
_cell_length_c                   10.5788(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.346(5)
_cell_angle_gamma                90.00
_cell_volume                     902.35(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2360
_cell_measurement_theta_min      4.2490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.768
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3158
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.768
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.290
_diffrn_reflns_theta_min         3.725
_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 0.967
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   40.00   70.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6096  178.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   49.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6096  -19.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   42.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6096   38.0000  -60.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0859514000
_diffrn_orient_matrix_UB_12      0.0030992000
_diffrn_orient_matrix_UB_13      0.0602276000
_diffrn_orient_matrix_UB_21      -0.1150226000
_diffrn_orient_matrix_UB_22      0.0208596000
_diffrn_orient_matrix_UB_23      0.0216747000
_diffrn_orient_matrix_UB_31      -0.0704365000
_diffrn_orient_matrix_UB_32      -0.0302925000
_diffrn_orient_matrix_UB_33      0.0211336000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1385
_reflns_number_total             1891
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_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         0.631
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0008(3)
_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   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0273P)²+0.4673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0837
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Rigid bond restraints
 N1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
N1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C2(H2)
;
_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
I1 I 0.79302(11) 0.54582(3) 0.68668(5) 0.0542(2) Uani 1 1 d . . . . .
Ag1 Ag 0.74309(14) 0.53010(3) 0.41932(6) 0.0626(2) Uani 1 1 d . . . . .
N2 N 0.6568(18) 0.6301(4) 0.2974(6) 0.0522(17) Uani 1 1 d . . . . .
N1 N 0.1458(15) 0.7676(3) -0.0803(6) 0.0600(17) Uani 1 1 d . U . . .
C4 C 0.4834(15) 0.6724(4) 0.0755(6) 0.0446(16) Uani 1 1 d . U . . .
C3 C 0.4655(17) 0.7411(4) 0.1097(7) 0.0544(19) Uani 1 1 d . U . . .
H3 H 0.565840 0.756867 0.186063 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3279(18) 0.6533(4) -0.0373(7) 0.057(2) Uani 1 1 d . U . . .
H5 H 0.329801 0.607151 -0.063762 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1701(19) 0.7016(4) -0.1110(7) 0.063(2) Uani 1 1 d . U . . .
H6 H 0.072312 0.687032 -0.188669 0.076 Uiso 1 1 calc R U . . .
C2 C 0.2968(18) 0.7863(4) 0.0294(7) 0.062(2) Uani 1 1 d . U . . .
H2 H 0.288538 0.832711 0.053725 0.074 Uiso 1 1 calc R U . . .
C7 C 0.6538(18) 0.6201(4) 0.1600(7) 0.061(2) Uani 1 1 d . . . . .
H7A H 0.569774 0.574471 0.138658 0.073 Uiso 1 1 calc R U . . .
H7B H 0.860777 0.619722 0.140243 0.073 Uiso 1 1 calc R U . . .
H8A H 0.505(17) 0.642(4) 0.312(7) 0.05(3) Uiso 1 1 d . . . . .
H8B H 0.76(2) 0.669(5) 0.344(10) 0.12(4) Uiso 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
I1 Ag1 2.8287(8) . ?
I1 Ag1 2.8621(8) 3_766 ?
I1 Ag1 2.9198(8) 3_666 ?
Ag1 Ag1 3.1284(13) 3_666 ?
Ag1 Ag1 2.9415(11) 3_766 ?
Ag1 N2 2.323(7) . ?
N2 C7 1.465(9) . ?
N2 H8A 0.75(7) . ?
N2 H8B 0.99(10) . ?
N1 C6 1.317(9) . ?
N1 C2 1.325(9) . ?
C4 C3 1.372(9) . ?
C4 C5 1.363(9) . ?
C4 C7 1.496(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.380(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(10) . ?
C6 H6 0.9300 . ?
C2 H2 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
Ag1 I1 Ag1 62.24(2) . 3_766 ?
Ag1 I1 Ag1 65.92(2) . 3_666 ?
Ag1 I1 Ag1 101.15(2) 3_766 3_666 ?
I1 Ag1 I1 117.75(2) . 3_766 ?
I1 Ag1 I1 114.08(2) . 3_666 ?
I1 Ag1 I1 101.15(2) 3_766 3_666 ?
I1 Ag1 Ag1 59.44(2) . 3_766 ?
I1 Ag1 Ag1 125.48(3) 3_666 3_766 ?
I1 Ag1 Ag1 58.32(2) 3_766 3_766 ?
I1 Ag1 Ag1 55.64(2) 3_666 3_666 ?
I1 Ag1 Ag1 126.98(3) 3_766 3_666 ?
I1 Ag1 Ag1 58.44(2) . 3_666 ?
Ag1 Ag1 Ag1 94.70(3) 3_766 3_666 ?
N2 Ag1 I1 97.0(2) . 3_666 ?
N2 Ag1 I1 106.7(2) . 3_766 ?
N2 Ag1 I1 117.19(17) . . ?
N2 Ag1 Ag1 135.9(2) . 3_766 ?
N2 Ag1 Ag1 121.8(2) . 3_666 ?
Ag1 N2 H8A 103(6) . . ?
Ag1 N2 H8B 108(6) . . ?
C7 N2 Ag1 115.2(5) . . ?
C7 N2 H8A 110(6) . . ?
C7 N2 H8B 123(6) . . ?
H8A N2 H8B 94(8) . . ?
C6 N1 C2 115.4(7) . . ?
C3 C4 C7 121.9(6) . . ?
C5 C4 C3 116.8(6) . . ?
C5 C4 C7 121.2(6) . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.1(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 124.6(7) . . ?
N1 C6 H6 117.7 . . ?
C5 C6 H6 117.7 . . ?
N1 C2 C3 124.0(7) . . ?
N1 C2 H2 118.0 . . ?
C3 C2 H2 118.0 . . ?
N2 C7 C4 116.9(6) . . ?
N2 C7 H7A 108.1 . . ?
N2 C7 H7B 108.1 . . ?
C4 C7 H7A 108.1 . . ?
C4 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?

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 N2 C7 C4 156.0(5) . . . . ?
C4 C3 C2 N1 0.5(13) . . . . ?
C4 C5 C6 N1 -2.2(14) . . . . ?
C3 C4 C5 C6 1.3(11) . . . . ?
C3 C4 C7 N2 33.2(11) . . . . ?
C5 C4 C3 C2 -0.5(11) . . . . ?
C5 C4 C7 N2 -144.0(8) . . . . ?
C6 N1 C2 C3 -1.2(12) . . . . ?
C2 N1 C6 C5 2.0(13) . . . . ?
C7 C4 C3 C2 -177.9(7) . . . . ?
C7 C4 C5 C6 178.7(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.275 0.000 0.500 23.3 0.6 ?
2 0.025 0.500 0.000 23.3 0.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_AgI3pica_vial10
_database_code_depnum_ccdc_archive 'CCDC 2170474'
loop_
_audit_author_name
_audit_author_address
'Lucia Maini'
;University of Bologna
Italy
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-05-03
_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        
;
 ?
;
_chemical_formula_moiety         'C6 H8 Ag I N2'
_chemical_formula_sum            'C6 H8 Ag I N2'
_chemical_formula_weight         342.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag1 I1 C6 N2 H8'
_chemical_oxdiff_usercomment     3-pica_solid_liquid
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'
I I -0.4742 1.8119 '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           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                   16.9162(7)
_cell_length_b                   4.5682(2)
_cell_length_c                   22.7197(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.447(4)
_cell_angle_gamma                90
_cell_volume                     1755.65(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0660
_cell_measurement_theta_min      3.7740
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    5.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.4028
_exptl_crystal_size_mid          0.0774
_exptl_crystal_size_min          0.0618
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9734
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.528
_diffrn_reflns_theta_min         3.587
_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 0.830
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00  -65.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3596 -178.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   73.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6096    0.0000 -180.0000 123

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   88.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6096   38.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega  -35.00   20.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3596   57.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega  -85.00  -28.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3596  -57.0000 -150.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0303163000
_diffrn_orient_matrix_UB_12      0.0536086000
_diffrn_orient_matrix_UB_13      -0.0184407000
_diffrn_orient_matrix_UB_21      0.0129100000
_diffrn_orient_matrix_UB_22      0.0953499000
_diffrn_orient_matrix_UB_23      0.0228080000
_diffrn_orient_matrix_UB_31      0.0259209000
_diffrn_orient_matrix_UB_32      -0.1102686000
_diffrn_orient_matrix_UB_33      0.0106865000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2405
_reflns_number_total             4082
_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, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_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         1.467
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.066
_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)+(0.0305P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1349
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2B(H2BA,H2BB), N2A(H2AA,H2AB), C7A(H7AA,H7AB), C7B(H7BA,H7BB)
2.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C4A(H4A), C2A(H2A), C2B(H2B), C4B(H4B), C6B(H6B), C5B(H5B)
;
_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
I1A I 0.54983(4) 0.49068(14) 0.33642(3) 0.0451(2) Uani 1 1 d . . . . .
I1B I -0.04384(5) 0.76859(15) 0.08712(3) 0.0490(2) Uani 1 1 d . . . . .
Ag1A Ag 0.46638(6) 0.9675(2) 0.29296(4) 0.0630(3) Uani 1 1 d . . . . .
Ag1B Ag 0.03520(6) 0.2723(2) 0.04123(4) 0.0648(3) Uani 1 1 d . . . . .
N2B N 0.1707(5) 0.265(2) 0.0614(4) 0.060(3) Uani 1 1 d . . . . .
H2BA H 0.192965 0.165308 0.032174 0.072 Uiso 1 1 calc R U . . .
H2BB H 0.187435 0.448856 0.058030 0.072 Uiso 1 1 calc R U . . .
N2A N 0.3356(5) 1.0970(18) 0.3083(3) 0.044(2) Uani 1 1 d . . . . .
H2AA H 0.323670 1.231403 0.281235 0.053 Uiso 1 1 calc R U . . .
H2AB H 0.306689 0.939716 0.299597 0.053 Uiso 1 1 calc R U . . .
N1B N 0.2220(7) 0.650(2) 0.2482(4) 0.063(3) Uani 1 1 d . . . . .
N1A N 0.2679(7) 0.688(2) 0.4884(4) 0.062(3) Uani 1 1 d . . . . .
C5A C 0.4055(7) 0.779(2) 0.4849(5) 0.053(3) Uani 1 1 d . . . . .
H5A H 0.455628 0.743547 0.500417 0.064 Uiso 1 1 calc R U . . .
C3A C 0.3213(7) 1.008(2) 0.4146(4) 0.042(3) Uani 1 1 d . . . . .
C7A C 0.3063(7) 1.208(2) 0.3639(4) 0.053(3) Uani 1 1 d . . . . .
H7AA H 0.249823 1.240754 0.360307 0.064 Uiso 1 1 calc R U . . .
H7AB H 0.331122 1.395072 0.372019 0.064 Uiso 1 1 calc R U . . .
C6A C 0.3407(8) 0.648(2) 0.5082(5) 0.056(3) Uani 1 1 d . . . . .
H6A H 0.348098 0.523592 0.540141 0.067 Uiso 1 1 calc R U . . .
C4A C 0.3949(7) 0.967(2) 0.4368(5) 0.049(3) Uani 1 1 d . . . . .
H4A H 0.437885 1.063194 0.420403 0.059 Uiso 1 1 calc R U . . .
C3B C 0.1815(7) 0.328(2) 0.1691(4) 0.044(3) Uani 1 1 d . . . . .
C2A C 0.2607(7) 0.860(2) 0.4414(5) 0.052(3) Uani 1 1 d . . . . .
H2A H 0.210342 0.881935 0.425277 0.063 Uiso 1 1 calc R U . . .
C2B C 0.2360(7) 0.504(3) 0.1981(5) 0.063(4) Uani 1 1 d . . . . .
H2B H 0.285930 0.521929 0.181621 0.076 Uiso 1 1 calc R U . . .
C4B C 0.1104(7) 0.308(3) 0.1930(5) 0.057(3) Uani 1 1 d . . . . .
H4B H 0.071598 0.194395 0.174826 0.068 Uiso 1 1 calc R U . . .
C6B C 0.1504(8) 0.620(2) 0.2701(5) 0.052(3) Uani 1 1 d . . . . .
H6B H 0.138296 0.717700 0.304869 0.062 Uiso 1 1 calc R U . . .
C5B C 0.0936(7) 0.453(3) 0.2440(4) 0.059(3) Uani 1 1 d . . . . .
H5B H 0.043775 0.437699 0.260701 0.071 Uiso 1 1 calc R U . . .
C7B C 0.2046(8) 0.154(3) 0.1146(5) 0.084(5) Uani 1 1 d . . . . .
H7BA H 0.261698 0.155523 0.111220 0.100 Uiso 1 1 calc R U . . .
H7BB H 0.188051 -0.047617 0.119680 0.100 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
I1A Ag1A 2.7730(11) . ?
I1A Ag1A 2.9425(12) 1_545 ?
I1A Ag1A 2.9521(11) 2_645 ?
I1B Ag1B 2.8347(12) . ?
I1B Ag1B 2.9268(11) 3_565 ?
I1B Ag1B 2.8622(12) 1_565 ?
Ag1A Ag1A 3.2182(14) 2_655 ?
Ag1A Ag1A 3.2182(14) 2_645 ?
Ag1A N2A 2.320(9) . ?
Ag1B Ag1B 3.3294(18) 3 ?
Ag1B Ag1B 3.0363(18) 3_565 ?
Ag1B N2B 2.335(9) . ?
N2B H2BA 0.8900 . ?
N2B H2BB 0.8900 . ?
N2B C7B 1.428(12) . ?
N2A H2AA 0.8900 . ?
N2A H2AB 0.8900 . ?
N2A C7A 1.453(12) . ?
N1B C2B 1.343(14) . ?
N1B C6B 1.320(15) . ?
N1A C6A 1.321(14) . ?
N1A C2A 1.331(13) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.358(16) . ?
C5A C4A 1.402(13) . ?
C3A C7A 1.488(12) . ?
C3A C4A 1.352(15) . ?
C3A C2A 1.375(15) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C6A H6A 0.9300 . ?
C4A H4A 0.9300 . ?
C3B C2B 1.385(15) . ?
C3B C4B 1.327(15) . ?
C3B C7B 1.523(14) . ?
C2A H2A 0.9300 . ?
C2B H2B 0.9300 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.368(14) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.360(16) . ?
C5B H5B 0.9300 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 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
Ag1A I1A Ag1A 106.08(4) . 1_545 ?
Ag1A I1A Ag1A 68.32(3) . 2_645 ?
Ag1A I1A Ag1A 66.18(3) 1_545 2_645 ?
Ag1B I1B Ag1B 63.58(3) . 3_565 ?
Ag1B I1B Ag1B 70.20(3) 1_565 3_565 ?
Ag1B I1B Ag1B 106.62(4) . 1_565 ?
I1A Ag1A I1A 106.08(4) . 1_565 ?
I1A Ag1A I1A 115.20(4) . 2_655 ?
I1A Ag1A I1A 110.21(4) 1_565 2_655 ?
I1A Ag1A Ag1A 58.48(2) . 2_645 ?
I1A Ag1A Ag1A 53.20(3) 2_655 2_655 ?
I1A Ag1A Ag1A 57.05(2) 1_565 2_655 ?
I1A Ag1A Ag1A 127.53(5) 1_565 2_645 ?
I1A Ag1A Ag1A 126.31(6) . 2_655 ?
I1A Ag1A Ag1A 56.77(3) 2_655 2_645 ?
Ag1A Ag1A Ag1A 90.43(5) 2_645 2_655 ?
N2A Ag1A I1A 93.36(19) . 2_655 ?
N2A Ag1A I1A 129.1(2) . . ?
N2A Ag1A I1A 101.4(2) . 1_565 ?
N2A Ag1A Ag1A 104.6(2) . 2_655 ?
N2A Ag1A Ag1A 127.9(2) . 2_645 ?
I1B Ag1B I1B 116.42(3) . 3_565 ?
I1B Ag1B I1B 109.80(3) 1_545 3_565 ?
I1B Ag1B I1B 106.62(4) . 1_545 ?
I1B Ag1B Ag1B 59.69(3) . 3_565 ?
I1B Ag1B Ag1B 55.81(3) 1_545 3 ?
I1B Ag1B Ag1B 129.57(5) . 3 ?
I1B Ag1B Ag1B 126.40(5) 1_545 3_565 ?
I1B Ag1B Ag1B 53.99(3) 3_565 3 ?
I1B Ag1B Ag1B 56.73(3) 3_565 3_565 ?
Ag1B Ag1B Ag1B 91.60(4) 3_565 3 ?
N2B Ag1B I1B 112.2(2) . 1_545 ?
N2B Ag1B I1B 113.9(2) . . ?
N2B Ag1B I1B 97.9(2) . 3_565 ?
N2B Ag1B Ag1B 120.7(2) . 3_565 ?
N2B Ag1B Ag1B 116.5(2) . 3 ?
Ag1B N2B H2BA 106.3 . . ?
Ag1B N2B H2BB 106.3 . . ?
H2BA N2B H2BB 106.4 . . ?
C7B N2B Ag1B 123.9(8) . . ?
C7B N2B H2BA 106.3 . . ?
C7B N2B H2BB 106.3 . . ?
Ag1A N2A H2AA 106.5 . . ?
Ag1A N2A H2AB 106.5 . . ?
H2AA N2A H2AB 106.5 . . ?
C7A N2A Ag1A 123.4(6) . . ?
C7A N2A H2AA 106.5 . . ?
C7A N2A H2AB 106.5 . . ?
C6B N1B C2B 116.0(10) . . ?
C6A N1A C2A 115.7(11) . . ?
C6A C5A H5A 120.8 . . ?
C6A C5A C4A 118.3(11) . . ?
C4A C5A H5A 120.8 . . ?
C4A C3A C7A 121.6(11) . . ?
C4A C3A C2A 117.0(9) . . ?
C2A C3A C7A 121.4(10) . . ?
N2A C7A C3A 113.7(8) . . ?
N2A C7A H7AA 108.8 . . ?
N2A C7A H7AB 108.8 . . ?
C3A C7A H7AA 108.8 . . ?
C3A C7A H7AB 108.8 . . ?
H7AA C7A H7AB 107.7 . . ?
N1A C6A C5A 124.1(10) . . ?
N1A C6A H6A 118.0 . . ?
C5A C6A H6A 118.0 . . ?
C5A C4A H4A 120.4 . . ?
C3A C4A C5A 119.2(11) . . ?
C3A C4A H4A 120.4 . . ?
C2B C3B C7B 121.0(12) . . ?
C4B C3B C2B 116.6(11) . . ?
C4B C3B C7B 122.4(11) . . ?
N1A C2A C3A 125.7(11) . . ?
N1A C2A H2A 117.2 . . ?
C3A C2A H2A 117.2 . . ?
N1B C2B C3B 124.7(12) . . ?
N1B C2B H2B 117.6 . . ?
C3B C2B H2B 117.6 . . ?
C3B C4B H4B 119.7 . . ?
C3B C4B C5B 120.5(11) . . ?
C5B C4B H4B 119.7 . . ?
N1B C6B H6B 118.7 . . ?
N1B C6B C5B 122.6(11) . . ?
C5B C6B H6B 118.7 . . ?
C4B C5B H5B 120.3 . . ?
C6B C5B C4B 119.5(12) . . ?
C6B C5B H5B 120.3 . . ?
N2B C7B C3B 113.6(9) . . ?
N2B C7B H7BA 108.8 . . ?
N2B C7B H7BB 108.8 . . ?
C3B C7B H7BA 108.8 . . ?
C3B C7B H7BB 108.8 . . ?
H7BA C7B H7BB 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
Ag1A N2A C7A C3A -56.7(12) . . . . ?
Ag1B N2B C7B C3B -64.4(14) . . . . ?
N1B C6B C5B C4B 0.1(18) . . . . ?
C7A C3A C4A C5A 179.5(9) . . . . ?
C7A C3A C2A N1A -176.8(10) . . . . ?
C6A N1A C2A C3A -3.5(16) . . . . ?
C6A C5A C4A C3A -1.4(15) . . . . ?
C4A C5A C6A N1A 0.1(17) . . . . ?
C4A C3A C7A N2A 71.1(12) . . . . ?
C4A C3A C2A N1A 2.3(16) . . . . ?
C3B C4B C5B C6B 0.4(18) . . . . ?
C2A N1A C6A C5A 2.2(17) . . . . ?
C2A C3A C7A N2A -109.8(12) . . . . ?
C2A C3A C4A C5A 0.3(14) . . . . ?
C2B N1B C6B C5B -0.1(17) . . . . ?
C2B C3B C4B C5B -0.8(17) . . . . ?
C2B C3B C7B N2B -108.7(13) . . . . ?
C4B C3B C2B N1B 0.8(16) . . . . ?
C4B C3B C7B N2B 74.8(16) . . . . ?
C6B N1B C2B C3B -0.4(16) . . . . ?
C7B C3B C2B N1B -175.8(10) . . . . ?
C7B C3B C4B C5B 175.8(10) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
23 0 8 0.0557 22.9894 0.0026 8.0128 0.5493 0.4798 0.6812
1 0 -32 0.0342 1.0122 0.0037 -32.0162 0.6213 -0.7168 -0.3163
-2 0 32 0.0254 -2.0119 -0.0038 32.0158 -0.6516 0.7039 0.2904
16 -5 -2 0.1160 15.9928 -4.9962 -1.9947 0.2538 -0.3154 0.9442
-16 5 -5 0.1865 -15.9901 4.9970 -5.0089 -0.1245 0.1558 -1.0190
-1 -6 8 0.1277 -1.0061 -5.9997 8.0041 -0.4997 -0.4025 0.7210
2 6 -7 0.2480 2.0054 5.9997 -7.0032 0.5116 0.4382 -0.6844
-23 0 -8 0.0070 -22.9894 -0.0026 -8.0128 -0.5493 -0.4798 -0.6812

_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_AgI2pica_powder
_database_code_depnum_ccdc_archive 'CCDC 2170475'
loop_
_audit_author_name
_audit_author_address
'Lucia Maini'
;University of Bologna
Italy
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C6 H8 Ag I 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 I N2'
_chemical_formula_weight         342.91
_cell_formula_units_Z            2
_pd_char_colour                  whitish #ITC Vol G p.233-234
_exptl_crystal_density_diffrn    2.577
_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        0.0280
_pd_proc_ls_prof_wR_factor       0.0370
_pd_proc_ls_prof_wR_expected     0.0182
_refine_ls_R_I_factor            0.0063
_refine_ls_goodness_of_fit_all   2.03570
_refine_ls_shift/su_max          0.0942
_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                   4.579
_cell_length_b                   10.323
_cell_length_c                   10.263
_cell_angle_alpha                112.54
_cell_angle_beta                 83.86
_cell_angle_gamma                85.59
_cell_volume                     442
_symmetry_cell_setting           triclinic #Crystal system
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  ? #Get from checkCIF
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-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 2 0.7430(15) 0.0935(5) 0.4753(6) 1 5.021655
I1 I 2 0.3226(15) -0.0004(5) 0.2921(5) 1 4.066277
N2 N 2 0.805(10) 0.338(4) 0.576(2) 1 3.939946
C2 C 2 1.011(4) 0.5107(18) 0.7802(17) 1 3.545162
N1 N 2 1.217(5) 0.550(3) 0.702(2) 1 3.868885
C6 C 2 1.284(10) 0.681(4) 0.767(3) 1 4.318939
H6 H 2 1.429(13) 0.710(5) 0.717(3) 1 5.211151
C4 C 2 0.953(11) 0.734(2) 0.974(3) 1 4.974281
H4 H 2 0.866(13) 0.794(3) 1.066(3) 1 6.000719
C1 C 2 0.939(8) 0.362(2) 0.704(2) 1 4.547914
H1A H 2 1.120(11) 0.2975(19) 0.679(3) 1 5.448022
H1B H 2 0.805(10) 0.340(3) 0.771(3) 1 5.448022
C3 C 2 0.877(6) 0.598(2) 0.9137(19) 1 4.295252
H3 H 2 0.735(5) 0.568(4) 0.964(2) 1 5.132194
C5 C 2 1.157(14) 0.777(3) 0.899(3) 1 4.824263
H5 H 2 1.209(18) 0.868(4) 0.936(4) 1 5.763849
H7 H 2 0.590523 0.398688 0.596751 1 5.448022
H8 H 2 0.923648 0.365518 0.501272 1 5.448022
# 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 2.38(3) 1_555 1_555

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
I1 Ag1 N2 120.6(11) 1_555 1_555 1_555


#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        6.99286 #Lowest value in column 2 below
_pd_proc_2theta_range_max        59.96486 #Lowest value in column 2 below
_pd_proc_2theta_range_inc        0.017
_pd_meas_number_of_points        3117
#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 6.99286 5269.46452 5299.84033 0.00019
2 7.00986 5262.46838 5372.89063 0.00019
3 7.02686 5255.48611 5358.23975 0.00019
4 7.04386 5248.51774 5416.95996 0.00018
5 7.06086 5241.56330 5372.89063 0.00019
6 7.07786 5234.62282 5256.25000 0.00019
7 7.09486 5227.69631 5212.83936 0.00019
8 7.11186 5220.78383 5329.00000 0.00019
9 7.12886 5213.88541 5358.23975 0.00019
10 7.14586 5207.00108 5343.60986 0.00019
11 7.16286 5200.13088 5285.28955 0.00019
12 7.17986 5193.27486 5387.56006 0.00019
13 7.19686 5186.43308 5372.89063 0.00019
14 7.21386 5179.60558 5343.60986 0.00019
15 7.23086 5172.79243 5299.84033 0.00019
16 7.24786 5165.99370 5270.75977 0.00019
17 7.26486 5159.20946 5198.40967 0.00019
18 7.28186 5152.43979 5126.55957 0.00020
19 7.29886 5145.68480 5212.83936 0.00019
20 7.31586 5138.94457 5227.29053 0.00019
21 7.33286 5132.21923 5184.00000 0.00019
22 7.34986 5125.50889 5155.24023 0.00019
23 7.36686 5118.81371 5184.00000 0.00019
24 7.38386 5112.13382 5140.88965 0.00019
25 7.40086 5105.46939 5097.96045 0.00020
26 7.41786 5098.82061 5155.24023 0.00019
27 7.43486 5092.18765 5184.00000 0.00019
28 7.45186 5085.57072 5097.96045 0.00020
29 7.46886 5078.97004 5112.25000 0.00020
30 7.48586 5072.38585 5126.55957 0.00020
31 7.50286 5065.81841 5083.69043 0.00020
32 7.51986 5059.26799 5112.25000 0.00020
33 7.53686 5052.73491 5083.69043 0.00020
34 7.55386 5046.21947 5112.25000 0.00020
35 7.57086 5039.72205 5155.24023 0.00019
36 7.58786 5033.24305 5083.69043 0.00020
37 7.60486 5026.78291 5012.64063 0.00020
38 7.62186 5020.34212 4984.35986 0.00020
39 7.63886 5013.92126 5041.00000 0.00020
40 7.65586 5007.52098 4956.16016 0.00020
41 7.67286 5001.14198 4914.00977 0.00020
42 7.68986 4994.78506 4956.16016 0.00020
43 7.70686 4988.45107 4984.35986 0.00020
44 7.72386 4982.14102 4942.09033 0.00020
45 7.74086 4975.85602 4984.35986 0.00020
46 7.75786 4969.59736 5026.81006 0.00020
47 7.77486 4963.36646 4914.00977 0.00020
48 7.79186 4957.16493 4970.25000 0.00020
49 7.80886 4950.99462 4998.48975 0.00020
50 7.82586 4944.85763 4914.00977 0.00020
51 7.84286 4938.75643 4942.09033 0.00020
52 7.85986 4932.69385 4970.25000 0.00020
53 7.87686 4926.67324 4984.35986 0.00020
54 7.89386 4920.69856 4872.04053 0.00021
55 7.91086 4914.77460 4900.00000 0.00020
56 7.92786 4908.90723 4761.00000 0.00021
57 7.94486 4903.10381 4830.25000 0.00021
58 7.96186 4897.37384 4858.08936 0.00021
59 7.97886 4891.72998 4802.49023 0.00021
60 7.99586 4886.19019 4872.04053 0.00021
61 8.01286 4880.78253 4844.15967 0.00021
62 8.02986 4875.56034 4914.00977 0.00020
63 8.04686 4870.62761 4802.49023 0.00021
64 8.06386 4866.05694 4802.49023 0.00021
65 8.08086 4861.51902 4886.01025 0.00020
66 8.09786 4856.48930 4788.63965 0.00021
67 8.11486 4851.40895 4761.00000 0.00021
68 8.13186 4846.57372 4788.63965 0.00021
69 8.14886 4842.08076 4802.49023 0.00021
70 8.16586 4837.62836 4761.00000 0.00021
71 8.18286 4832.65213 4747.21045 0.00021
72 8.19986 4827.49439 4719.68945 0.00021
73 8.21686 4822.38067 4664.89063 0.00021
74 8.23386 4817.34433 4774.80957 0.00021
75 8.25086 4812.39355 4872.04053 0.00021
76 8.26786 4807.53664 4886.01025 0.00020
77 8.28486 4802.78357 4802.49023 0.00021
78 8.30186 4798.14697 4733.44043 0.00021
79 8.31886 4793.64529 4692.25000 0.00021
80 8.33586 4789.31080 4705.95996 0.00021
81 8.35286 4785.19886 4692.25000 0.00021
82 8.36986 4781.38452 4761.00000 0.00021
83 8.38686 4777.95459 4858.08936 0.00021
84 8.40386 4775.01523 4761.00000 0.00021
85 8.42086 4772.70091 4816.36035 0.00021
86 8.43786 4771.18342 4900.00000 0.00020
87 8.45486 4770.67074 4886.01025 0.00020
88 8.47186 4771.40361 4844.15967 0.00021
89 8.48886 4773.67661 4858.08936 0.00021
90 8.50586 4777.86403 4872.04053 0.00021
91 8.52286 4784.33933 4858.08936 0.00021
92 8.53986 4793.12042 4830.25000 0.00021
93 8.55686 4804.07829 4830.25000 0.00021
94 8.57386 4818.04877 4900.00000 0.00020
95 8.59086 4835.77459 4788.63965 0.00021
96 8.60786 4857.83110 4761.00000 0.00021
97 8.62486 4884.43192 4816.36035 0.00021
98 8.64186 4915.64464 4914.00977 0.00020
99 8.65886 4952.38341 4956.16016 0.00020
100 8.67586 4995.29569 5012.64063 0.00020
101 8.69286 5044.90015 4928.03955 0.00020
102 8.70986 5101.87439 5083.69043 0.00020
103 8.72686 5166.96508 5055.20996 0.00020
104 8.74386 5240.59933 5270.75977 0.00019
105 8.76086 5323.05310 5241.76025 0.00019
106 8.77786 5415.60201 5387.56006 0.00019
107 8.79486 5519.56894 5625.00000 0.00018
108 8.81186 5636.05337 5535.36035 0.00018
109 8.82886 5765.63890 5776.00000 0.00017
110 8.84586 5908.77132 5852.25000 0.00017
111 8.86286 6067.56111 6052.84033 0.00017
112 8.87986 6245.00597 6256.80957 0.00016
113 8.89686 6444.09378 6561.00000 0.00015
114 8.91386 6667.63809 6740.40967 0.00015
115 8.93086 6917.91506 7005.68945 0.00014
116 8.94786 7197.82933 7344.48926 0.00014
117 8.96486 7511.45177 7621.29053 0.00013
118 8.98186 7863.56637 7796.89063 0.00013
119 8.99886 8259.72124 8353.95996 0.00012
120 9.01586 8705.90587 9044.00977 0.00011
121 9.03286 9208.71532 9682.56055 0.00010
122 9.04986 9775.97295 10444.83984 0.00010
123 9.06686 10417.29880 10962.08984 0.00009
124 9.08386 11144.45389 11728.89063 0.00009
125 9.10086 11971.76868 12678.75977 0.00008
126 9.11786 12916.89274 13340.25000 0.00007
127 9.13486 14001.88247 14280.25000 0.00007
128 9.15186 15254.84622 15153.60938 0.00007
129 9.16886 16712.35819 16926.01172 0.00006
130 9.18586 18423.28560 19126.89063 0.00005
131 9.20286 20455.05592 21228.48828 0.00005
132 9.21986 22904.36480 23378.40820 0.00004
133 9.23686 25917.19562 26830.44141 0.00004
134 9.25386 29732.77990 31541.76172 0.00003
135 9.27086 34791.78507 36787.24219 0.00003
136 9.28786 41897.27180 42973.29297 0.00002
137 9.30486 51700.47294 51166.43750 0.00002
138 9.32186 61615.91289 60172.08984 0.00002
139 9.33886 63353.88395 60712.95703 0.00002
140 9.35586 54003.59836 50805.15625 0.00002
141 9.37286 46175.41140 43513.96094 0.00002
142 9.38986 46006.06414 45624.96094 0.00002
143 9.40686 48840.10324 50625.00000 0.00002
144 9.42386 43900.64644 44859.24219 0.00002
145 9.44086 29829.16891 29446.56250 0.00003
146 9.45786 16962.27456 16078.24121 0.00006
147 9.47486 9859.75400 9389.61035 0.00011
148 9.49186 7251.08200 7225.00000 0.00014
149 9.50886 6351.04767 6432.03955 0.00016
150 9.52586 5919.95845 5944.40967 0.00017
151 9.54286 5661.03251 5745.64063 0.00017
152 9.55986 5492.01832 5640.00977 0.00018
153 9.57686 5377.90023 5640.00977 0.00018
154 9.59386 5300.38749 5550.25000 0.00018
155 9.61086 5248.91155 5387.56006 0.00019
156 9.62786 5216.83913 5329.00000 0.00019
157 9.64486 5199.91725 5387.56006 0.00019
158 9.66186 5195.56645 5285.28955 0.00019
159 9.67886 5201.98684 5140.88965 0.00019
160 9.69586 5217.75224 5155.24023 0.00019
161 9.71286 5241.39245 5112.25000 0.00020
162 9.72986 5271.27585 5069.43945 0.00020
163 9.74686 5305.86966 5140.88965 0.00019
164 9.76386 5343.43796 5343.60986 0.00019
165 9.78086 5381.56267 5402.25000 0.00019
166 9.79786 5417.16080 5402.25000 0.00019
167 9.81486 5446.79948 5402.25000 0.00019
168 9.83186 5467.44404 5314.41016 0.00019
169 9.84886 5477.68714 5358.23975 0.00019
170 9.86586 5479.12635 5461.21045 0.00018
171 9.88286 5476.49678 5402.25000 0.00019
172 9.89986 5475.52930 5461.21045 0.00018
173 9.91686 5481.85250 5520.49023 0.00018
174 9.93386 5500.80516 5431.68945 0.00018
175 9.95086 5536.00806 5461.21045 0.00018
176 9.96786 5590.01220 5610.01025 0.00018
177 9.98486 5664.32224 5580.08936 0.00018
178 10.00186 5760.43270 5730.48975 0.00017
179 10.01886 5880.16567 5929.00000 0.00017
180 10.03586 6025.53409 6115.23975 0.00016
181 10.05286 6199.46342 6256.80957 0.00016
182 10.06986 6405.85828 6384.01025 0.00016
183 10.08686 6649.70324 6658.55957 0.00015
184 10.10386 6937.38072 6872.41016 0.00015
185 10.12086 7277.17985 7225.00000 0.00014
186 10.13786 7680.05805 7551.61035 0.00013
187 10.15486 8160.83918 8226.48926 0.00012
188 10.17186 8740.30402 8742.25000 0.00011
189 10.18886 9448.87220 9331.55957 0.00011
190 10.20586 10332.28439 10020.00977 0.00010
191 10.22286 11462.52895 10899.36035 0.00009
192 10.23986 12967.38742 12100.00000 0.00008
193 10.25686 15089.67413 14448.03906 0.00007
194 10.27386 18170.79548 18171.04102 0.00006
195 10.29086 22027.28142 23073.60742 0.00004
196 10.30786 24584.98459 25921.00000 0.00004
197 10.32486 22671.84514 22801.00000 0.00004
198 10.34186 16675.80613 16002.25000 0.00006
199 10.35886 10752.79203 10100.25000 0.00010
200 10.37586 7057.15999 7157.15967 0.00014
201 10.39286 5524.30689 6162.25000 0.00016
202 10.40986 4990.16843 5791.20996 0.00017
203 10.42686 4757.24424 5431.68945 0.00018
204 10.44386 4621.51253 5083.69043 0.00020
205 10.46086 4531.15851 4858.08936 0.00021
206 10.47786 4467.08886 4637.60986 0.00022
207 10.49486 4419.77082 4475.61035 0.00022
208 10.51186 4383.80646 4395.69043 0.00023
209 10.52886 4355.90555 4290.25000 0.00023
210 10.54586 4333.94599 4173.15967 0.00024
211 10.56286 4316.48296 4212.01025 0.00024
212 10.57986 4302.46966 4251.03955 0.00024
213 10.59686 4291.20501 4199.04053 0.00024
214 10.61386 4282.57457 4186.08984 0.00024
215 10.63086 4276.68725 4147.36035 0.00024
216 10.64786 4272.76475 4173.15967 0.00024
217 10.66486 4270.45056 4212.01025 0.00024
218 10.68186 4269.78742 4212.01025 0.00024
219 10.69886 4271.15922 4134.49023 0.00024
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1742 36.58986 1950.70034 1962.48999 0.00051
1743 36.60686 1968.40416 1944.80981 0.00051
1744 36.62386 1994.77165 1971.36011 0.00051
1745 36.64086 2033.11846 1998.09009 0.00050
1746 36.65786 2088.41004 2116.00000 0.00047
1747 36.67486 2168.17365 2180.89014 0.00046
1748 36.69186 2283.43500 2162.25000 0.00046
1749 36.70886 2447.71168 2352.25000 0.00043
1750 36.72586 2667.84977 2641.96021 0.00038
1751 36.74286 2914.48248 2872.95972 0.00035
1752 36.75986 3085.03160 2981.15991 0.00034
1753 36.77686 3057.44645 3025.00000 0.00033
1754 36.79386 2871.42313 3047.04004 0.00033
1755 36.81086 2722.58755 2905.21021 0.00034
1756 36.82786 2701.38387 2724.84009 0.00037
1757 36.84486 2766.15289 2714.40991 0.00037
1758 36.86186 2823.74101 2735.29004 0.00037
1759 36.87886 2804.04269 2714.40991 0.00037
1760 36.89586 2713.26675 2641.96021 0.00038
1761 36.91286 2573.71019 2550.25000 0.00039
1762 36.92986 2408.54924 2410.80981 0.00041
1763 36.94686 2283.95300 2237.29004 0.00045
1764 36.96386 2225.65396 2171.55981 0.00046
1765 36.98086 2208.10392 2134.44019 0.00047
1766 36.99786 2187.43512 2097.63989 0.00048
1767 37.01486 2132.96516 2088.48999 0.00048
1768 37.03186 2060.54123 2061.16016 0.00049
1769 37.04886 2003.94288 2025.00000 0.00049
1770 37.06586 1970.32513 1980.25000 0.00050
1771 37.08286 1953.40904 1953.64001 0.00051
1772 37.09986 1947.37407 1989.15991 0.00050
1773 37.11686 1949.35578 2034.00989 0.00049
1774 37.13386 1958.67534 1989.15991 0.00050
1775 37.15086 1976.07591 2016.01013 0.00050
1776 37.16786 2003.48061 2034.00989 0.00049
1777 37.18486 2044.22403 2070.25000 0.00048
1778 37.20186 2103.64354 2125.20996 0.00047
1779 37.21886 2189.77307 2209.00000 0.00045
1780 37.23586 2313.47835 2342.56006 0.00043
1781 37.25286 2484.24804 2530.08984 0.00040
1782 37.26986 2692.64398 2693.61011 0.00037
1783 37.28686 2874.94442 2862.25000 0.00035
1784 37.30386 2913.08728 2809.00000 0.00036
1785 37.32086 2778.92122 2745.76025 0.00036
1786 37.33786 2627.03139 2652.25000 0.00038
1787 37.35486 2569.64596 2580.63989 0.00039
1788 37.37186 2602.10264 2641.96021 0.00038
1789 37.38886 2660.01655 2560.35986 0.00039
1790 37.40586 2676.01989 2756.25000 0.00036
1791 37.42286 2667.39222 2662.55981 0.00038
1792 37.43986 2721.40310 2693.61011 0.00037
1793 37.45686 2889.56692 2809.00000 0.00036
1794 37.47386 3182.46669 3047.04004 0.00033
1795 37.49086 3569.18281 3364.00000 0.00030
1796 37.50786 3935.25875 3831.61011 0.00026
1797 37.52486 4102.12596 4356.00000 0.00023
1798 37.54186 4037.31823 4212.01025 0.00024
1799 37.55886 3916.98039 3943.83984 0.00025
1800 37.57586 3786.74351 3672.35986 0.00027
1801 37.59286 3609.89585 3564.09009 0.00028
1802 37.60986 3424.70297 3398.88989 0.00029
1803 37.62686 3218.78056 3271.84009 0.00031
1804 37.64386 2994.31892 3069.16016 0.00033
1805 37.66086 2791.47501 2894.43994 0.00035
1806 37.67786 2585.16001 2611.20996 0.00038
1807 37.69486 2372.94067 2440.36011 0.00041
1808 37.71186 2203.19705 2275.29004 0.00044
1809 37.72886 2090.30459 2143.68994 0.00047
1810 37.74586 2019.60465 2043.04004 0.00049
1811 37.76286 1974.38013 2025.00000 0.00049
1812 37.77986 1943.72327 1998.09009 0.00050
1813 37.79686 1921.75464 2016.01013 0.00050
1814 37.81386 1905.50567 1900.95984 0.00053
1815 37.83086 1893.46625 1918.43994 0.00052
1816 37.84786 1884.60349 1980.25000 0.00050
1817 37.86486 1878.32696 1927.21008 0.00052
1818 37.88186 1874.35031 1883.56018 0.00053
1819 37.89886 1872.61539 1892.25000 0.00053
1820 37.91586 1873.28337 1866.24011 0.00054
1821 37.93286 1876.80912 1849.00000 0.00054
1822 37.94986 1883.92052 1900.95984 0.00053
1823 37.96686 1895.43761 1944.80981 0.00051
1824 37.98386 1911.04855 1944.80981 0.00051
1825 38.00086 1927.18655 1971.36011 0.00051
1826 38.01786 1936.03431 1998.09009 0.00050
1827 38.03486 1931.65561 1980.25000 0.00050
1828 38.05186 1919.27379 1989.15991 0.00050
1829 38.06886 1910.06881 2034.00989 0.00049
1830 38.08586 1908.70916 1980.25000 0.00050
1831 38.10286 1912.41973 1989.15991 0.00050
1832 38.11986 1915.48626 2034.00989 0.00049
1833 38.13686 1914.83880 2025.00000 0.00049
1834 38.15386 1913.69380 2016.01013 0.00050
1835 38.17086 1917.54049 1953.64001 0.00051
1836 38.18786 1929.34357 2034.00989 0.00049
1837 38.20486 1950.51703 2106.81006 0.00047
1838 38.22186 1982.98310 2079.35986 0.00048
1839 38.23886 2030.23048 2052.08984 0.00049
1840 38.25586 2098.11101 2199.61011 0.00045
1841 38.27286 2195.91569 2237.29004 0.00045
1842 38.28986 2336.55715 2332.88989 0.00043
1843 38.30686 2533.19331 2540.16016 0.00039
1844 38.32386 2786.14731 2766.75977 0.00036
1845 38.34086 3054.23927 3014.01025 0.00033
1846 38.35786 3230.91808 3203.55981 0.00031
1847 38.37486 3203.38566 3192.25000 0.00031
1848 38.39186 3005.33110 3003.03979 0.00033
1849 38.40886 2812.84745 2872.95972 0.00035
1850 38.42586 2728.63726 2777.29004 0.00036
1851 38.44286 2729.91941 2724.84009 0.00037
1852 38.45986 2732.83073 2872.95972 0.00035
1853 38.47686 2666.52416 2819.60986 0.00035
1854 38.49386 2549.14298 2652.25000 0.00038
1855 38.51086 2461.76780 2590.81006 0.00039
1856 38.52786 2451.35703 2580.63989 0.00039
1857 38.54486 2527.84583 2672.89014 0.00037
1858 38.56186 2697.60000 2819.60986 0.00035
1859 38.57886 2975.71666 3091.35986 0.00032
1860 38.59586 3375.18776 3516.48999 0.00028
1861 38.61286 3869.63368 3831.61011 0.00026
1862 38.62986 4332.35337 4316.48975 0.00023
1863 38.64686 4530.22156 4637.60986 0.00022
1864 38.66386 4327.39397 4369.20996 0.00023
1865 38.68086 3910.44133 3956.41016 0.00025
1866 38.69786 3578.57260 3600.00000 0.00028
1867 38.71486 3442.11586 3457.43994 0.00029
1868 38.73186 3413.41832 3410.56006 0.00029
1869 38.74886 3322.91092 3260.40991 0.00031
1870 38.76586 3077.46002 3080.25000 0.00032
1871 38.78286 2755.04175 2830.23999 0.00035
1872 38.79986 2477.68878 2470.09009 0.00040
1873 38.81686 2290.09100 2294.41016 0.00044
1874 38.83386 2178.26900 2180.89014 0.00046
1875 38.85086 2115.49259 2125.20996 0.00047
1876 38.86786 2080.85285 2125.20996 0.00047
1877 38.88486 2063.43233 2143.68994 0.00047
1878 38.90186 2061.26313 2134.44019 0.00047
1879 38.91886 2076.58939 2134.44019 0.00047
1880 38.93586 2112.71568 2162.25000 0.00046
1881 38.95286 2174.27351 2199.61011 0.00045
1882 38.96986 2269.15005 2265.75977 0.00044
1883 38.98686 2410.89472 2391.21021 0.00042
1884 39.00386 2617.78894 2611.20996 0.00038
1885 39.02086 2901.99960 2809.00000 0.00036
1886 39.03786 3243.20420 3113.63989 0.00032
1887 39.05486 3549.58408 3433.95972 0.00029
1888 39.07186 3663.32359 3660.25000 0.00027
1889 39.08886 3508.63599 3576.03979 0.00028
1890 39.10586 3224.51050 3237.61011 0.00031
1891 39.12286 3003.94783 2937.64014 0.00034
1892 39.13986 2913.00071 2745.76025 0.00036
1893 39.15686 2892.43726 2745.76025 0.00036
1894 39.17386 2831.21585 2735.29004 0.00037
1895 39.19086 2667.14092 2652.25000 0.00038
1896 39.20786 2447.57767 2401.00000 0.00042
1897 39.22486 2253.15112 2246.76025 0.00045
1898 39.24186 2116.82318 2034.00989 0.00049
1899 39.25886 2031.36489 2007.03992 0.00050
1900 39.27586 1979.61599 1971.36011 0.00051
1901 39.29286 1948.13145 1883.56018 0.00053
1902 39.30986 1928.87401 1918.43994 0.00052
1903 39.32686 1917.66623 1831.83997 0.00055
1904 39.34386 1912.55738 1944.80981 0.00051
1905 39.36086 1912.86223 1909.69006 0.00052
1906 39.37786 1918.71724 1953.64001 0.00051
1907 39.39486 1930.82358 1909.69006 0.00052
1908 39.41186 1950.01678 1971.36011 0.00051
1909 39.42886 1976.39323 2070.25000 0.00048
1910 39.44586 2008.28756 2088.48999 0.00048
1911 39.46286 2043.64690 2209.00000 0.00045
1912 39.47986 2086.38546 2180.89014 0.00046
1913 39.49686 2149.71380 2284.83984 0.00044
1914 39.51386 2248.93367 2371.69019 0.00042
1915 39.53086 2397.55316 2460.15991 0.00041
1916 39.54786 2604.59465 2683.23999 0.00037
1917 39.56486 2863.30835 2798.41016 0.00036
1918 39.58186 3130.19106 3047.04004 0.00033
1919 39.59886 3309.43646 3260.40991 0.00031
1920 39.61586 3300.38168 3260.40991 0.00031
1921 39.63286 3126.09774 3158.44019 0.00032
1922 39.64986 2944.42991 2959.36011 0.00034
1923 39.66686 2866.86534 2926.80981 0.00034
1924 39.68386 2894.38162 2894.43994 0.00035
1925 39.70086 2965.01118 2894.43994 0.00035
1926 39.71786 3012.45880 3014.01025 0.00033
1927 39.73486 3035.56744 2992.09009 0.00033
1928 39.75186 3099.12445 3058.08984 0.00033
1929 39.76886 3229.13150 3192.25000 0.00031
1930 39.78586 3363.35481 3283.28979 0.00030
1931 39.80286 3404.39053 3226.23999 0.00031
1932 39.81986 3346.88716 3249.00000 0.00031
1933 39.83686 3309.25054 3226.23999 0.00031
1934 39.85386 3367.73522 3352.41016 0.00030
1935 39.87086 3471.42866 3457.43994 0.00029
1936 39.88786 3487.98101 3433.95972 0.00029
1937 39.90486 3329.09277 3306.25000 0.00030
1938 39.92186 3058.04188 3113.63989 0.00032
1939 39.93886 2809.70217 2926.80981 0.00034
1940 39.95586 2651.36739 2766.75977 0.00036
1941 39.97286 2560.46443 2611.20996 0.00038
1942 39.98986 2474.24919 2500.00000 0.00040
1943 40.00686 2353.86360 2410.80981 0.00041
1944 40.02386 2219.11572 2294.41016 0.00044
1945 40.04086 2105.23826 2190.23999 0.00046
1946 40.05786 2025.05938 2106.81006 0.00047
1947 40.07486 1974.37265 2070.25000 0.00048
1948 40.09186 1944.71387 2007.03992 0.00050
1949 40.10886 1929.31737 1927.21008 0.00052
1950 40.12586 1924.54728 1874.88989 0.00053
1951 40.14286 1929.25664 1953.64001 0.00051
1952 40.15986 1943.98179 1998.09009 0.00050
1953 40.17686 1970.41516 1989.15991 0.00050
1954 40.19386 2010.01679 1944.80981 0.00051
1955 40.21086 2061.30813 2025.00000 0.00049
1956 40.22786 2115.94041 2125.20996 0.00047
1957 40.24486 2157.56906 2256.25000 0.00044
1958 40.26186 2172.83238 2256.25000 0.00044
1959 40.27886 2170.97685 2265.75977 0.00044
1960 40.29586 2180.95835 2304.00000 0.00043
1961 40.31286 2224.89818 2294.41016 0.00044
1962 40.32986 2308.45530 2401.00000 0.00042
1963 40.34686 2426.01547 2520.04004 0.00040
1964 40.36386 2567.34749 2621.44019 0.00038
1965 40.38086 2726.05074 2937.64014 0.00034
1966 40.39786 2905.42662 3237.61011 0.00031
1967 40.41486 3117.17888 3249.00000 0.00031
1968 40.43186 3356.62673 3158.44019 0.00032
1969 40.44886 3552.82201 3528.36011 0.00028
1970 40.46586 3589.28053 3492.80981 0.00029
1971 40.48286 3445.56980 3528.36011 0.00028
1972 40.49986 3261.25735 3340.83984 0.00030
1973 40.51686 3167.32851 3249.00000 0.00031
1974 40.53386 3202.71092 3214.89014 0.00031
1975 40.55086 3332.22378 3340.83984 0.00030
1976 40.56786 3476.18125 3410.56006 0.00029
1977 40.58486 3566.23024 3410.56006 0.00029
1978 40.60186 3571.58437 3410.56006 0.00029
1979 40.61886 3452.51598 3249.00000 0.00031
1980 40.63586 3211.18760 3047.04004 0.00033
1981 40.65286 2953.15334 2809.00000 0.00036
1982 40.66986 2776.07716 2704.00000 0.00037
1983 40.68686 2694.55222 2580.63989 0.00039
1984 40.70386 2659.04366 2590.81006 0.00039
1985 40.72086 2596.89309 2470.09009 0.00040
1986 40.73786 2469.99979 2361.95996 0.00042
1987 40.75486 2309.07546 2218.40991 0.00045
1988 40.77186 2164.29119 2097.63989 0.00048
1989 40.78886 2057.35629 2034.00989 0.00049
1990 40.80586 1985.00153 2034.00989 0.00049
1991 40.82286 1936.32616 2025.00000 0.00049
1992 40.83986 1902.88249 1927.21008 0.00052
1993 40.85686 1880.05438 1909.69006 0.00052
1994 40.87386 1865.18614 1883.56018 0.00053
1995 40.89086 1856.59460 1909.69006 0.00052
1996 40.90786 1853.39489 1936.00000 0.00052
1997 40.92486 1855.49375 1918.43994 0.00052
1998 40.94186 1863.52973 1927.21008 0.00052
1999 40.95886 1879.00248 1980.25000 0.00050
2000 40.97586 1904.54528 2016.01013 0.00050
2001 40.99286 1944.38227 2025.00000 0.00049
2002 41.00986 2004.68903 2052.08984 0.00049
2003 41.02686 2093.35645 2106.81006 0.00047
2004 41.04386 2217.19678 2256.25000 0.00044
2005 41.06086 2374.75429 2332.88989 0.00043
2006 41.07786 2544.12167 2430.48999 0.00041
2007 41.09486 2671.95486 2560.35986 0.00039
2008 41.11186 2692.08741 2560.35986 0.00039
2009 41.12886 2596.42471 2580.63989 0.00039
2010 41.14586 2463.17834 2460.15991 0.00041
2011 41.16286 2367.93003 2342.56006 0.00043
2012 41.17986 2328.61917 2246.76025 0.00045
2013 41.19686 2318.26095 2256.25000 0.00044
2014 41.21386 2290.21243 2275.29004 0.00044
2015 41.23086 2215.84523 2209.00000 0.00045
2016 41.24786 2113.48777 2180.89014 0.00046
2017 41.26486 2018.71106 2116.00000 0.00047
2018 41.28186 1948.63180 1971.36011 0.00051
2019 41.29886 1903.31255 1962.48999 0.00051
2020 41.31586 1876.65490 1866.24011 0.00054
2021 41.33286 1862.52877 1857.60986 0.00054
2022 41.34986 1856.65581 1927.21008 0.00052
2023 41.36686 1856.65217 1866.24011 0.00054
2024 41.38386 1861.66021 1953.64001 0.00051
2025 41.40086 1871.83077 1874.88989 0.00053
2026 41.41786 1888.00473 1971.36011 0.00051
2027 41.43486 1911.92060 2079.35986 0.00048
2028 41.45186 1946.28689 2007.03992 0.00050
2029 41.46886 1994.93337 2034.00989 0.00049
2030 41.48586 2062.96383 2088.48999 0.00048
2031 41.50286 2156.80073 2180.89014 0.00046
2032 41.51986 2284.85501 2237.29004 0.00045
2033 41.53686 2457.90735 2323.23999 0.00043
2034 41.55386 2685.16345 2500.00000 0.00040
2035 41.57086 2963.95151 2756.25000 0.00036
2036 41.58786 3264.58400 3091.35986 0.00032
2037 41.60486 3512.71402 3469.21021 0.00029
2038 41.62186 3606.88436 3881.28979 0.00026
2039 41.63886 3515.24001 4057.69019 0.00025
2040 41.65586 3337.69211 3844.00000 0.00026
2041 41.67286 3203.30015 3457.43994 0.00029
2042 41.68986 3165.86390 3192.25000 0.00031
2043 41.70686 3200.77539 3226.23999 0.00031
2044 41.72386 3245.86831 3317.75977 0.00030
2045 41.74086 3260.62925 3481.00000 0.00029
2046 41.75786 3272.23026 3433.95972 0.00029
2047 41.77486 3338.50107 3481.00000 0.00029
2048 41.79186 3471.24097 3528.36011 0.00028
2049 41.80886 3607.62398 3528.36011 0.00028
2050 41.82586 3645.11219 3672.35986 0.00027
2051 41.84286 3538.99884 3696.63989 0.00027
2052 41.85986 3366.48500 3457.43994 0.00029
2053 41.87686 3248.97784 3271.84009 0.00031
2054 41.89386 3253.19289 3169.68994 0.00032
2055 41.91086 3376.12322 3180.96021 0.00031
2056 41.92786 3572.36804 3375.60986 0.00030
2057 41.94486 3792.57376 3660.25000 0.00027
2058 41.96186 4016.27611 3943.83984 0.00025
2059 41.97886 4229.19502 4147.36035 0.00024
2060 41.99586 4375.74836 4422.25000 0.00023
2061 42.01286 4372.89830 4556.25000 0.00022
2062 42.02986 4191.10533 4408.95996 0.00023
2063 42.04686 3908.74707 4083.21021 0.00024
2064 42.06386 3647.19184 3708.81030 0.00027
2065 42.08086 3475.30604 3387.23999 0.00030
2066 42.09786 3379.05767 3283.28979 0.00030
2067 42.11486 3293.19526 3306.25000 0.00030
2068 42.13186 3157.88191 3317.75977 0.00030
2069 42.14886 2968.20763 3136.00000 0.00032
2070 42.16586 2769.28102 2787.83984 0.00036
2071 42.18286 2608.98904 2570.48999 0.00039
2072 42.19986 2511.75996 2510.00977 0.00040
2073 42.21686 2482.56590 2540.16016 0.00039
2074 42.23386 2515.57041 2530.08984 0.00040
2075 42.25086 2594.32246 2631.68994 0.00038
2076 42.26786 2691.39784 2745.76025 0.00036
2077 42.28486 2778.25476 2798.41016 0.00036
2078 42.30186 2850.89848 3003.03979 0.00033
2079 42.31886 2944.98127 2970.25000 0.00034
2080 42.33586 3104.73444 3124.81006 0.00032
2081 42.35286 3336.27720 3375.60986 0.00030
2082 42.36986 3584.14535 3528.36011 0.00028
2083 42.38686 3739.49245 3721.00000 0.00027
2084 42.40386 3703.42660 3708.81030 0.00027
2085 42.42086 3488.73496 3504.64014 0.00029
2086 42.43786 3222.59562 3158.44019 0.00032
2087 42.45486 3020.64151 2981.15991 0.00034
2088 42.47186 2912.39082 2798.41016 0.00036
2089 42.48886 2855.51434 2894.43994 0.00035
2090 42.50586 2778.18846 2851.56006 0.00035
2091 42.52286 2635.38271 2621.44019 0.00038
2092 42.53986 2446.11233 2500.00000 0.00040
2093 42.55686 2261.65079 2284.83984 0.00044
2094 42.57386 2114.58684 2079.35986 0.00048
2095 42.59086 2009.99757 1980.25000 0.00050
2096 42.60786 1938.65140 1909.69006 0.00052
2097 42.62486 1888.60544 1857.60986 0.00054
2098 42.64186 1851.46941 1857.60986 0.00054
2099 42.65886 1823.24518 1823.29004 0.00055
2100 42.67586 1802.07457 1789.28992 0.00056
2101 42.69286 1786.63370 1764.00000 0.00057
2102 42.70986 1775.82584 1772.40991 0.00056
2103 42.72686 1768.73225 1806.25000 0.00055
2104 42.74386 1764.65298 1806.25000 0.00055
2105 42.76086 1762.86325 1747.23999 0.00057
2106 42.77786 1762.53340 1823.29004 0.00055
2107 42.79486 1763.01658 1849.00000 0.00054
2108 42.81186 1764.53400 1780.84009 0.00056
2109 42.82886 1768.55341 1797.76013 0.00056
2110 42.84586 1777.13444 1866.24011 0.00054
2111 42.86286 1792.02759 1789.28992 0.00056
2112 42.87986 1814.58942 1747.23999 0.00057
2113 42.89686 1845.33602 1806.25000 0.00055
2114 42.91386 1883.24651 1857.60986 0.00054
2115 42.93086 1924.90596 1900.95984 0.00053
2116 42.94786 1964.68744 1980.25000 0.00050
2117 42.96486 1997.48814 2034.00989 0.00049
2118 42.98186 2020.07415 2025.00000 0.00049
2119 42.99886 2028.79798 2034.00989 0.00049
2120 43.01586 2023.51344 2097.63989 0.00048
2121 43.03286 2013.58800 2043.04004 0.00049
2122 43.04986 2011.79700 2088.48999 0.00048
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2868 55.73186 1300.05154 1310.44006 0.00076
2869 55.74886 1304.44632 1324.96008 0.00075
2870 55.76586 1308.72853 1288.81006 0.00078
2871 55.78286 1312.69281 1246.08997 0.00080
2872 55.79986 1315.73308 1274.49011 0.00078
2873 55.81686 1317.03730 1317.68994 0.00076
2874 55.83386 1316.05727 1310.44006 0.00076
2875 55.85086 1312.89212 1346.89001 0.00074
2876 55.86786 1308.24936 1391.28992 0.00072
2877 55.88486 1303.05642 1383.84009 0.00072
2878 55.90186 1298.10395 1317.68994 0.00076
2879 55.91886 1293.85762 1260.25000 0.00079
2880 55.93586 1290.38347 1267.35986 0.00079
2881 55.95286 1287.40547 1246.08997 0.00080
2882 55.96986 1284.49431 1296.00000 0.00077
2883 55.98686 1281.34471 1267.35986 0.00079
2884 56.00386 1277.99322 1260.25000 0.00079
2885 56.02086 1274.78558 1274.49011 0.00078
2886 56.03786 1272.17955 1239.04004 0.00081
2887 56.05486 1270.57389 1183.36011 0.00085
2888 56.07186 1270.26872 1274.49011 0.00078
2889 56.08886 1271.48428 1267.35986 0.00079
2890 56.10586 1274.38005 1310.44006 0.00076
2891 56.12286 1279.06235 1239.04004 0.00081
2892 56.13986 1285.57615 1246.08997 0.00080
2893 56.15686 1293.83530 1211.03992 0.00083
2894 56.17386 1303.59096 1281.63989 0.00078
2895 56.19086 1314.42166 1288.81006 0.00078
2896 56.20786 1325.80981 1288.81006 0.00078
2897 56.22486 1337.28487 1361.61011 0.00073
2898 56.24186 1348.52238 1398.76013 0.00071
2899 56.25886 1359.48010 1376.40991 0.00073
2900 56.27586 1370.59376 1398.76013 0.00071
2901 56.29286 1382.87489 1398.76013 0.00071
2902 56.30986 1397.62376 1383.84009 0.00072
2903 56.32686 1415.77730 1391.28992 0.00072
2904 56.34386 1437.25490 1436.41016 0.00070
2905 56.36086 1460.57236 1436.41016 0.00070
2906 56.37786 1482.77578 1451.60986 0.00069
2907 56.39486 1499.84480 1521.00000 0.00066
2908 56.41186 1507.90166 1505.43994 0.00066
2909 56.42886 1505.08458 1521.00000 0.00066
2910 56.44586 1492.82495 1513.21008 0.00066
2911 56.46286 1475.19254 1444.00000 0.00069
2912 56.47986 1456.80123 1398.76013 0.00071
2913 56.49686 1441.01684 1413.75989 0.00071
2914 56.51386 1429.31455 1444.00000 0.00069
2915 56.53086 1421.41774 1428.83997 0.00070
2916 56.54786 1415.82243 1421.29004 0.00070
2917 56.56486 1410.62592 1376.40991 0.00073
2918 56.58186 1404.59627 1339.55994 0.00075
2919 56.59886 1397.88732 1376.40991 0.00073
2920 56.61586 1391.80620 1332.25000 0.00075
2921 56.63286 1387.88945 1310.44006 0.00076
2922 56.64986 1387.06647 1339.55994 0.00075
2923 56.66686 1389.29188 1361.61011 0.00073
2924 56.68386 1393.50038 1369.00000 0.00073
2925 56.70086 1397.78898 1361.61011 0.00073
2926 56.71786 1399.95926 1317.68994 0.00076
2927 56.73486 1398.48603 1398.76013 0.00071
2928 56.75186 1393.44947 1489.95984 0.00067
2929 56.76886 1386.54392 1466.88989 0.00068
2930 56.78586 1380.13252 1391.28992 0.00072
2931 56.80286 1376.14955 1398.76013 0.00071
2932 56.81986 1375.57620 1303.20984 0.00077
2933 56.83686 1378.33072 1354.23999 0.00074
2934 56.85386 1383.41045 1296.00000 0.00077
2935 56.87086 1389.14982 1324.96008 0.00075
2936 56.88786 1393.70921 1421.29004 0.00070
2937 56.90486 1395.70247 1428.83997 0.00070
2938 56.92186 1394.62641 1474.56006 0.00068
2939 56.93886 1390.88224 1497.69006 0.00067
2940 56.95586 1385.39816 1436.41016 0.00070
2941 56.97286 1379.16447 1451.60986 0.00069
2942 56.98986 1372.97038 1361.61011 0.00073
2943 57.00686 1367.45527 1332.25000 0.00075
2944 57.02386 1363.06750 1406.25000 0.00071
2945 57.04086 1359.87324 1361.61011 0.00073
2946 57.05786 1357.40950 1310.44006 0.00076
2947 57.07486 1354.85620 1369.00000 0.00073
2948 57.09186 1351.46353 1383.84009 0.00072
2949 57.10886 1346.93657 1361.61011 0.00073
2950 57.12586 1341.50157 1346.89001 0.00074
2951 57.14286 1335.73956 1376.40991 0.00073
2952 57.15986 1330.40527 1324.96008 0.00075
2953 57.17686 1326.27932 1346.89001 0.00074
2954 57.19386 1324.02014 1317.68994 0.00076
2955 57.21086 1324.05479 1317.68994 0.00076
2956 57.22786 1326.55938 1281.63989 0.00078
2957 57.24486 1331.54791 1339.55994 0.00075
2958 57.26186 1338.99161 1354.23999 0.00074
2959 57.27886 1348.86611 1310.44006 0.00076
2960 57.29586 1361.06229 1332.25000 0.00075
2961 57.31286 1375.20646 1361.61011 0.00073
2962 57.32986 1390.52009 1376.40991 0.00073
2963 57.34686 1405.92297 1444.00000 0.00069
2964 57.36386 1420.47302 1383.84009 0.00072
2965 57.38086 1433.89002 1444.00000 0.00069
2966 57.39786 1446.57446 1428.83997 0.00070
2967 57.41486 1458.97193 1406.25000 0.00071
2968 57.43186 1470.93164 1521.00000 0.00066
2969 57.44886 1481.68644 1544.48999 0.00065
2970 57.46586 1490.31195 1513.21008 0.00066
2971 57.48286 1496.08842 1489.95984 0.00067
2972 57.49986 1498.47800 1505.43994 0.00066
2973 57.51686 1497.02576 1544.48999 0.00065
2974 57.53386 1491.59022 1608.00989 0.00062
2975 57.55086 1482.71337 1600.00000 0.00063
2976 57.56786 1471.66969 1513.21008 0.00066
2977 57.58486 1459.91426 1474.56006 0.00068
2978 57.60186 1448.48114 1444.00000 0.00069
2979 57.61886 1437.78651 1451.60986 0.00069
2980 57.63586 1427.78099 1459.24011 0.00069
2981 57.65286 1418.13961 1444.00000 0.00069
2982 57.66986 1408.38353 1413.75989 0.00071
2983 57.68686 1398.07844 1436.41016 0.00070
2984 57.70386 1387.13693 1421.29004 0.00070
2985 57.72086 1376.02241 1376.40991 0.00073
2986 57.73786 1365.63688 1376.40991 0.00073
2987 57.75486 1356.96626 1376.40991 0.00073
2988 57.77186 1350.77028 1369.00000 0.00073
2989 57.78886 1347.47165 1361.61011 0.00073
2990 57.80586 1347.18532 1296.00000 0.00077
2991 57.82286 1349.82457 1303.20984 0.00077
2992 57.83986 1355.18718 1310.44006 0.00076
2993 57.85686 1363.00048 1303.20984 0.00077
2994 57.87386 1372.91272 1303.20984 0.00077
2995 57.89086 1384.46942 1361.61011 0.00073
2996 57.90786 1397.18057 1406.25000 0.00071
2997 57.92486 1410.73158 1421.29004 0.00070
2998 57.94186 1425.25341 1474.56006 0.00068
2999 57.95886 1441.23675 1436.41016 0.00070
3000 57.97586 1459.05478 1482.25000 0.00067
3001 57.99286 1478.49571 1536.64001 0.00065
3002 58.00986 1498.74696 1600.00000 0.00063
3003 58.02686 1518.84496 1528.80994 0.00065
3004 58.04386 1538.13317 1608.00989 0.00062
3005 58.06086 1556.13469 1560.25000 0.00064
3006 58.07786 1571.97262 1616.04004 0.00062
3007 58.09486 1584.03424 1552.36011 0.00064
3008 58.11186 1590.46324 1592.01013 0.00063
3009 58.12886 1590.30625 1560.25000 0.00064
3010 58.14586 1584.45724 1608.00989 0.00062
3011 58.16286 1575.49924 1681.00000 0.00059
3012 58.17986 1566.59223 1624.08997 0.00062
3013 58.19686 1560.37041 1528.80994 0.00065
3014 58.21386 1558.33994 1521.00000 0.00066
3015 58.23086 1560.53820 1552.36011 0.00064
3016 58.24786 1565.36272 1552.36011 0.00064
3017 58.26486 1569.80472 1560.25000 0.00064
3018 58.28186 1570.30963 1648.35986 0.00061
3019 58.29886 1564.13734 1689.20984 0.00059
3020 58.31586 1550.59463 1681.00000 0.00059
3021 58.33286 1531.33044 1722.25000 0.00058
3022 58.34986 1509.44963 1624.08997 0.00062
3023 58.36686 1488.08960 1513.21008 0.00066
3024 58.38386 1469.37948 1466.88989 0.00068
3025 58.40086 1454.13322 1451.60986 0.00069
3026 58.41786 1442.03987 1451.60986 0.00069
3027 58.43486 1432.04928 1474.56006 0.00068
3028 58.45186 1422.82168 1451.60986 0.00069
3029 58.46886 1413.21994 1482.25000 0.00067
3030 58.48586 1402.74406 1436.41016 0.00070
3031 58.50286 1391.66288 1482.25000 0.00067
3032 58.51986 1380.72766 1436.41016 0.00070
3033 58.53686 1370.75667 1369.00000 0.00073
3034 58.55386 1362.40477 1324.96008 0.00075
3035 58.57086 1356.13869 1317.68994 0.00076
3036 58.58786 1352.32074 1339.55994 0.00075
3037 58.60486 1351.28947 1310.44006 0.00076
3038 58.62186 1353.37309 1260.25000 0.00079
3039 58.63886 1358.85072 1310.44006 0.00076
3040 58.65586 1367.89957 1324.96008 0.00075
3041 58.67286 1380.54113 1296.00000 0.00077
3042 58.68986 1396.56130 1339.55994 0.00075
3043 58.70686 1415.38812 1339.55994 0.00075
3044 58.72386 1435.97264 1339.55994 0.00075
3045 58.74086 1456.79283 1383.84009 0.00072
3046 58.75786 1476.10778 1398.76013 0.00071
3047 58.77486 1492.37554 1466.88989 0.00068
3048 58.79186 1504.53320 1482.25000 0.00067
3049 58.80886 1511.89488 1552.36011 0.00064
3050 58.82586 1514.03118 1482.25000 0.00067
3051 58.84286 1511.04819 1406.25000 0.00071
3052 58.85986 1503.98648 1413.75989 0.00071
3053 58.87686 1494.65000 1459.24011 0.00069
3054 58.89386 1484.84287 1459.24011 0.00069
3055 58.91086 1475.71738 1436.41016 0.00070
3056 58.92786 1467.68128 1398.76013 0.00071
3057 58.94486 1460.65842 1398.76013 0.00071
3058 58.96186 1454.31354 1459.24011 0.00069
3059 58.97886 1448.17289 1444.00000 0.00069
3060 58.99586 1441.83745 1391.28992 0.00072
3061 59.01286 1435.32890 1406.25000 0.00071
3062 59.02986 1429.22911 1369.00000 0.00073
3063 59.04686 1424.42467 1444.00000 0.00069
3064 59.06386 1421.68328 1354.23999 0.00074
3065 59.08086 1421.37687 1451.60986 0.00069
3066 59.09786 1423.40157 1459.24011 0.00069
3067 59.11486 1427.21545 1436.41016 0.00070
3068 59.13186 1431.99248 1624.08997 0.00062
3069 59.14886 1436.96041 1436.41016 0.00070
3070 59.16586 1441.81697 1521.00000 0.00066
3071 59.18286 1446.89116 1497.69006 0.00067
3072 59.19986 1452.84641 1489.95984 0.00067
3073 59.21686 1460.13276 1444.00000 0.00069
3074 59.23386 1468.62972 1482.25000 0.00067
3075 59.25086 1477.59932 1436.41016 0.00070
3076 59.26786 1485.96621 1466.88989 0.00068
3077 59.28486 1492.85993 1521.00000 0.00066
3078 59.30186 1498.16441 1528.80994 0.00065
3079 59.31886 1502.65867 1552.36011 0.00064
3080 59.33586 1507.59410 1584.03992 0.00063
3081 59.35286 1514.01358 1528.80994 0.00065
3082 59.36986 1522.18965 1521.00000 0.00066
3083 59.38686 1531.36511 1544.48999 0.00065
3084 59.40386 1539.85254 1560.25000 0.00064
3085 59.42086 1545.55649 1576.09009 0.00063
3086 59.43786 1546.89527 1592.01013 0.00063
3087 59.45486 1543.68168 1616.04004 0.00062
3088 59.47186 1537.27872 1608.00989 0.00062
3089 59.48886 1529.77739 1624.08997 0.00062
3090 59.50586 1522.91688 1624.08997 0.00062
3091 59.52286 1517.52344 1576.09009 0.00063
3092 59.53986 1513.59287 1544.48999 0.00065
3093 59.55686 1510.70494 1528.80994 0.00065
3094 59.57386 1508.49808 1528.80994 0.00065
3095 59.59086 1506.99275 1505.43994 0.00066
3096 59.60786 1506.74524 1482.25000 0.00067
3097 59.62486 1508.79176 1505.43994 0.00066
3098 59.64186 1514.29989 1497.69006 0.00067
3099 59.65886 1524.06427 1474.56006 0.00068
3100 59.67586 1538.10553 1497.69006 0.00067
3101 59.69286 1555.48950 1466.88989 0.00068
3102 59.70986 1574.35567 1521.00000 0.00066
3103 59.72686 1592.17249 1608.00989 0.00062
3104 59.74386 1606.30629 1648.35986 0.00061
3105 59.76086 1614.88281 1681.00000 0.00059
3106 59.77786 1617.54335 1697.44006 0.00059
3107 59.79486 1615.37926 1722.25000 0.00058
3108 59.81186 1610.11350 1738.89001 0.00058
3109 59.82886 1603.35803 1672.81018 0.00060
3110 59.84586 1596.44062 1656.49011 0.00060
3111 59.86286 1590.44297 1616.04004 0.00062
3112 59.87986 1586.06864 1552.36011 0.00064
3113 59.89686 1583.45393 1544.48999 0.00065
3114 59.91386 1582.23219 1600.00000 0.00063
3115 59.93086 1581.85002 1689.20984 0.00059
3116 59.94786 1581.80821 1584.03992 0.00063
3117 59.96486 1581.53755 1505.43994 0.00066

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             258
_reflns_limit_h_min              0 #All of these - see table below
_reflns_limit_h_max              2
_reflns_limit_k_min              -6
_reflns_limit_k_max              6
_reflns_limit_l_min              -6
_reflns_limit_l_max              6
_reflns_d_resolution_high        9.45592 #Look in column 4 below
_reflns_d_resolution_low         1.53132
# start Validation Reply Form
_vrf_ATOM006_I                   
;
PROBLEM: _atom_site_U_iso_or_equiv is missing
RESPONSE: Thermal parameters quoted in Beq
;
_vrf_PLAT073_I                   
;
PROBLEM: H-atoms ref, but _hydrogen_treatment Reported as constr Check
RESPONSE:  organic ligand described as rigid body
;
# end Validation Reply Form


# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
####################################################################### 
# 
# 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_AgBr4pica_powder
_database_code_depnum_ccdc_archive 'CCDC 2170473'
loop_
_audit_author_name
_audit_author_address
'Lucia Maini'
;University of Bologna
Italy
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;


#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C6 H8 Ag Br 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 Br N2'
_chemical_formula_weight         295.92
_cell_formula_units_Z            4
_pd_char_colour                  whitish #ITC Vol G p.233-234
_exptl_crystal_density_diffrn    2.407
_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        0.0290
_pd_proc_ls_prof_wR_factor       0.0369
_pd_proc_ls_prof_wR_expected     0.0276
_refine_ls_R_I_factor            0.0143
_refine_ls_goodness_of_fit_all   1.33691
_refine_ls_shift/su_max          0.003
_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                   6.316
_cell_length_b                   7.365
_cell_length_c                   17.769
_cell_angle_alpha                90
_cell_angle_beta                 81.08
_cell_angle_gamma                90
_cell_volume                     816
_symmetry_cell_setting           Monoclinic
_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 0.1041425 0.5744269 0.9178173 1 4.161025
Br2 Br 4 0.7752577 0.7379913 0.02066379 1 3.178013
N2 N 4 0.6445898 0.3051941 0.5781849 1 3
C2 C 4 0.7103655 0.4240585 0.8421864 1 3
N1 N 4 0.9092766 0.4910147 0.8226712 1 3
C6 C 4 0.9929385 0.5227312 0.7464903 1 3
C5 C 4 0.8738093 0.48864 0.6893388 1 3
C4 C 4 0.6707662 0.4188454 0.7080533 1 3
C3 C 4 0.5968658 0.3868976 0.7837599 1 3
C7 C 4 0.5285948 0.3810647 0.6490979 1 3
H21A H 4 0.7569011 0.3966477 0.5555376 1 4
H22A H 4 0.5382352 0.2852452 0.541618 1 4
H7A H 4 0.405294 0.2847819 0.6728945 1 4
H7B H 4 0.4535931 0.5078544 0.6358789 1 4
H3 H 4 0.4376175 0.3281614 0.7985843 1 4
H5 H 4 0.9396602 0.5166235 0.6301504 1 4
H6 H 4 1.15526 0.5753609 0.7319291 1 4
H2 H 4 0.6420612 0.4002766 0.901481 1 4

# 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 N1 2.32275 1_555 1_455


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
N2 Ag1 N1 130.862 2_656 1_555 1_455

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        9.49807 #Lowest value in column 2 below
_pd_proc_2theta_range_max        84.98907 #Lowest value in column 2 below
_pd_proc_2theta_range_inc        0.017
_pd_meas_number_of_points        
5808 #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 9.49807 1141.51064 1169.64001 0.00085
2 9.51107 1140.78383 1135.69006 0.00088
3 9.52407 1140.21125 1169.64001 0.00085
4 9.53707 1139.93612 1211.03992 0.00083
5 9.55007 1139.75021 1218.01013 0.00082
6 9.56307 1139.51304 1218.01013 0.00082
7 9.57607 1139.14863 1183.36011 0.00085
8 9.58907 1138.83815 1190.25000 0.00084
9 9.60207 1138.71476 1225.00000 0.00082
10 9.61507 1138.81511 1190.25000 0.00084
11 9.62807 1139.18836 1149.21008 0.00087
12 9.64107 1139.97336 1162.80994 0.00086
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1545 29.57007 920.20755 888.03998 0.00113
1546 29.58307 919.10538 912.04004 0.00110
1547 29.59607 918.60350 876.16003 0.00114
1548 29.60907 918.67402 858.48993 0.00116
1549 29.62207 919.44347 912.04004 0.00110
1550 29.63507 921.06493 954.81000 0.00105
1551 29.64807 924.66106 924.15997 0.00108
1552 29.66107 930.96710 967.21002 0.00103
1553 29.67407 940.99598 973.44006 0.00103
1554 29.68707 955.79559 948.63995 0.00105
1555 29.70007 978.96327 985.95996 0.00101
1556 29.71307 1009.34257 979.68994 0.00102
1557 29.72607 1039.95454 1036.84009 0.00096
1558 29.73907 1064.42897 1069.29004 0.00094
1559 29.75207 1069.42588 1128.95984 0.00089
1560 29.76507 1049.98311 1075.83997 0.00093
1561 29.77807 1027.04514 1082.41016 0.00092
1562 29.79107 1007.07984 1036.84009 0.00096
1563 29.80407 995.91413 992.25000 0.00101
1564 29.81707 988.69585 998.56000 0.00100
1565 29.83007 977.92028 979.68994 0.00102
1566 29.84307 963.77621 882.09003 0.00113
1567 29.85607 947.03301 948.63995 0.00105
1568 29.86907 932.72357 888.03998 0.00113
1569 29.88207 921.96743 936.36005 0.00107
1570 29.89507 914.14404 888.03998 0.00113
1571 29.90807 908.81034 894.00995 0.00112
1572 29.92107 905.51956 924.15997 0.00108
1573 29.93407 903.24405 900.00000 0.00111
1574 29.94707 901.52670 888.03998 0.00113
1575 29.96007 900.20611 852.64001 0.00117
1576 29.97307 899.18346 876.16003 0.00114
1577 29.98607 898.38673 870.25000 0.00115
1578 29.99907 897.77710 900.00000 0.00111
1579 30.01207 897.29726 967.21002 0.00103
1580 30.02507 896.91970 894.00995 0.00112
1581 30.03807 896.64450 906.01001 0.00110
1582 30.05107 896.43528 888.03998 0.00113
1583 30.06407 896.27865 829.43994 0.00121
1584 30.07707 896.16337 888.03998 0.00113
1585 30.09007 896.10091 858.48993 0.00116
1586 30.10307 896.07991 876.16003 0.00114
1587 30.11607 896.15903 906.01001 0.00110
1588 30.12907 896.31010 882.09003 0.00113
1589 30.14207 896.49203 918.08997 0.00109
1590 30.15507 896.71036 894.00995 0.00112
1591 30.16807 896.94380 876.16003 0.00114
1592 30.18107 897.21359 888.03998 0.00113
1593 30.19407 897.55609 841.00000 0.00119
1594 30.20707 898.01501 912.04004 0.00110
1595 30.22007 898.61126 912.04004 0.00110
1596 30.23307 899.25488 942.49005 0.00106
1597 30.24607 899.97176 900.00000 0.00111
1598 30.25907 900.79193 900.00000 0.00111
1599 30.27207 901.74226 894.00995 0.00112
1600 30.28507 902.84506 924.15997 0.00108
1601 30.29807 904.07897 936.36005 0.00107
1602 30.31107 905.39541 912.04004 0.00110
1603 30.32407 906.87410 888.03998 0.00113
1604 30.33707 908.62735 906.01001 0.00110
1605 30.35007 910.67321 882.09003 0.00113
1606 30.36307 913.11059 924.15997 0.00108
1607 30.37607 916.04044 930.25000 0.00107
1608 30.38907 919.92990 942.49005 0.00106
1609 30.40207 925.02481 930.25000 0.00107
1610 30.41507 931.80629 936.36005 0.00107
1611 30.42807 940.93049 948.63995 0.00105
1612 30.44107 954.97899 967.21002 0.00103
1613 30.45407 976.66124 1004.89008 0.00100
1614 30.46707 1007.22900 1049.76013 0.00095
1615 30.48007 1047.39626 1056.25000 0.00095
1616 30.49307 1098.26010 1108.88989 0.00090
1617 30.50607 1145.22419 1197.15991 0.00084
1618 30.51907 1171.75338 1218.01013 0.00082
1619 30.53207 1172.75067 1211.03992 0.00083
1620 30.54507 1144.18628 1197.15991 0.00084
1621 30.55807 1114.35754 1162.80994 0.00086
1622 30.57107 1096.47435 1122.25000 0.00089
1623 30.58407 1088.05684 1115.56006 0.00090
1624 30.59707 1085.32454 1122.25000 0.00089
1625 30.61007 1076.56841 1135.69006 0.00088
1626 30.62307 1064.17303 1115.56006 0.00090
1627 30.63607 1052.82951 1089.00000 0.00092
1628 30.64907 1046.85751 1102.23999 0.00091
1629 30.66207 1052.91090 1122.25000 0.00089
1630 30.67507 1071.01731 1149.21008 0.00087
1631 30.68807 1101.99476 1204.09009 0.00083
1632 30.70107 1150.86563 1310.44006 0.00076
1633 30.71407 1235.43668 1383.84009 0.00072
1634 30.72707 1357.33132 1466.88989 0.00068
1635 30.74007 1516.64298 1608.00989 0.00062
1636 30.75307 1712.87593 1747.23999 0.00057
1637 30.76607 1893.51498 1840.41016 0.00054
1638 30.77907 1986.84868 1944.80981 0.00051
1639 30.79207 1983.92117 1998.09009 0.00050
1640 30.80507 1881.41368 1874.88989 0.00053
1641 30.81807 1778.02647 1823.29004 0.00055
1642 30.83107 1734.06608 1814.75989 0.00055
1643 30.84407 1739.01868 1814.75989 0.00055
1644 30.85707 1782.06361 1797.76013 0.00056
1645 30.87007 1826.92316 1874.88989 0.00053
1646 30.88307 1901.06877 1989.15991 0.00050
1647 30.89607 2043.80298 2209.00000 0.00045
1648 30.90907 2258.45934 2440.36011 0.00041
1649 30.92207 2548.97978 2777.29004 0.00036
1650 30.93507 2871.77856 3214.89014 0.00031
1651 30.94807 3124.31011 3481.00000 0.00029
1652 30.96107 3214.28860 3410.56006 0.00029
1653 30.97407 3132.11801 3249.00000 0.00031
1654 30.98707 2867.90753 2840.88989 0.00035
1655 31.00007 2601.44588 2662.55981 0.00038
1656 31.01307 2404.63376 2490.01025 0.00040
1657 31.02607 2258.95450 2381.43994 0.00042
1658 31.03907 2136.92570 2162.25000 0.00046
1659 31.05207 1969.18483 2061.16016 0.00049
1660 31.06507 1777.01595 1814.75989 0.00055
1661 31.07807 1581.88280 1505.43994 0.00066
1662 31.09107 1407.34299 1288.81006 0.00078
1663 31.10407 1287.48701 1225.00000 0.00082
1664 31.11707 1198.54278 1183.36011 0.00085
1665 31.13007 1135.14472 1095.60986 0.00091
1666 31.14307 1091.82478 1036.84009 0.00096
1667 31.15607 1065.39387 1095.60986 0.00091
1668 31.16907 1046.26896 1011.23993 0.00099
1669 31.18207 1032.63231 1043.28992 0.00096
1670 31.19507 1023.56458 985.95996 0.00101
1671 31.20807 1019.11382 1024.00000 0.00098
1672 31.22107 1019.94237 1030.40991 0.00097
1673 31.23407 1027.79184 998.56000 0.00100
1674 31.24707 1044.41605 1011.23993 0.00099
1675 31.26007 1072.01534 1043.28992 0.00096
1676 31.27307 1114.69848 1075.83997 0.00093
1677 31.28607 1172.02124 1183.36011 0.00085
1678 31.29907 1227.47985 1232.00989 0.00081
1679 31.31207 1267.10787 1260.25000 0.00079
1680 31.32507 1275.83718 1211.03992 0.00083
1681 31.33807 1235.87717 1190.25000 0.00084
1682 31.35107 1193.67682 1122.25000 0.00089
1683 31.36407 1160.57906 1128.95984 0.00089
1684 31.37707 1142.16211 1115.56006 0.00090
1685 31.39007 1134.22028 1069.29004 0.00094
1686 31.40307 1120.37817 1095.60986 0.00091
1687 31.41607 1100.01244 1095.60986 0.00091
1688 31.42907 1075.38824 1049.76013 0.00095
1689 31.44207 1051.66610 1024.00000 0.00098
1690 31.45507 1036.07073 998.56000 0.00100
1691 31.46807 1027.13512 1017.60999 0.00098
1692 31.48107 1024.05063 998.56000 0.00100
1693 31.49407 1026.01202 1036.84009 0.00096
1694 31.50707 1032.63263 1062.75989 0.00094
1695 31.52007 1043.38225 1030.40991 0.00097
1696 31.53307 1059.02414 1082.41016 0.00092
1697 31.54607 1080.27474 1115.56006 0.00090
1698 31.55907 1108.93693 1135.69006 0.00088
1699 31.57207 1148.88955 1204.09009 0.00083
1700 31.58507 1212.04932 1246.08997 0.00080
1701 31.59807 1305.95822 1346.89001 0.00074
1702 31.61107 1442.93430 1436.41016 0.00070
1703 31.62407 1638.30663 1632.16016 0.00061
1704 31.63707 1948.98688 1927.21008 0.00052
1705 31.65007 2331.62020 2284.83984 0.00044
1706 31.66307 2732.73677 2652.25000 0.00038
1707 31.67607 3090.59433 2981.15991 0.00034
1708 31.68907 3173.77180 3047.04004 0.00033
1709 31.70207 3011.57517 2926.80981 0.00034
1710 31.71507 2761.01064 2704.00000 0.00037
1711 31.72807 2526.25045 2520.04004 0.00040
1712 31.74107 2431.63696 2440.36011 0.00041
1713 31.75407 2418.26427 2410.80981 0.00041
1714 31.76707 2420.30127 2410.80981 0.00041
1715 31.78007 2447.04200 2420.64014 0.00041
1716 31.79307 2494.75451 2470.09009 0.00040
1717 31.80607 2643.10390 2631.68994 0.00038
1718 31.81907 2943.76402 2937.64014 0.00034
1719 31.83207 3430.43779 3398.88989 0.00029
1720 31.84507 3911.09766 3819.23999 0.00026
1721 31.85807 4247.29614 4096.00000 0.00024
1722 31.87107 4292.96438 4147.36035 0.00024
1723 31.88407 3869.25918 3881.28979 0.00026
1724 31.89707 3425.69620 3410.56006 0.00029
1725 31.91007 3067.86487 3080.25000 0.00032
1726 31.92307 2854.31395 2916.00000 0.00034
1727 31.93607 2747.57442 2766.75977 0.00036
1728 31.94907 2583.61211 2550.25000 0.00039
1729 31.96207 2353.06927 2284.83984 0.00044
1730 31.97507 2064.45001 2007.03992 0.00050
1731 31.98807 1778.78573 1730.55981 0.00058
1732 32.00107 1556.71062 1489.95984 0.00067
1733 32.01407 1387.58855 1288.81006 0.00078
1734 32.02707 1266.66778 1232.00989 0.00081
1735 32.04007 1188.15829 1149.21008 0.00087
1736 32.05307 1137.11640 1089.00000 0.00092
1737 32.06607 1099.35106 1036.84009 0.00096
1738 32.07907 1071.53597 1017.60999 0.00098
1739 32.09207 1051.07730 1011.23993 0.00099
1740 32.10507 1036.72132 992.25000 0.00101
1741 32.11807 1025.94749 967.21002 0.00103
1742 32.13107 1018.70264 1017.60999 0.00098
1743 32.14407 1014.98979 1004.89008 0.00100
1744 32.15707 1016.53013 961.00000 0.00104
1745 32.17007 1024.97614 992.25000 0.00101
1746 32.18307 1042.11806 1036.84009 0.00096
1747 32.19607 1069.90154 1036.84009 0.00096
1748 32.20907 1111.34414 1089.00000 0.00092
1749 32.22207 1167.24191 1115.56006 0.00090
1750 32.23507 1219.48154 1162.80994 0.00086
1751 32.24807 1253.72503 1149.21008 0.00087
1752 32.26107 1257.70921 1162.80994 0.00086
1753 32.27407 1218.10047 1197.15991 0.00084
1754 32.28707 1175.10339 1183.36011 0.00085
1755 32.30007 1142.18665 1149.21008 0.00087
1756 32.31307 1122.93847 1075.83997 0.00093
1757 32.32607 1114.34593 1089.00000 0.00092
1758 32.33907 1101.14018 1108.88989 0.00090
1759 32.35207 1080.67142 1011.23993 0.00099
1760 32.36507 1055.71323 1030.40991 0.00097
1761 32.37807 1030.29062 998.56000 0.00100
1762 32.39107 1011.57280 961.00000 0.00104
1763 32.40407 999.57681 979.68994 0.00102
1764 32.41707 993.63995 1017.60999 0.00098
1765 32.43007 993.23458 1011.23993 0.00099
1766 32.44307 997.96435 967.21002 0.00103
1767 32.45607 1007.40175 985.95996 0.00101
1768 32.46907 1021.12977 992.25000 0.00101
1769 32.48207 1036.10279 1004.89008 0.00100
1770 32.49507 1049.89753 1036.84009 0.00096
1771 32.50807 1062.07417 1089.00000 0.00092
1772 32.52107 1072.14988 1069.29004 0.00094
1773 32.53407 1086.85747 1122.25000 0.00089
1774 32.54707 1110.39106 1169.64001 0.00085
1775 32.56007 1147.42504 1176.48999 0.00085
1776 32.57307 1210.04458 1183.36011 0.00085
1777 32.58607 1303.97976 1288.81006 0.00078
1778 32.59907 1441.34134 1482.25000 0.00067
1779 32.61207 1639.05198 1730.55981 0.00058
1780 32.62507 1954.74508 1989.15991 0.00050
1781 32.63807 2342.77962 2294.41016 0.00044
1782 32.65107 2747.21918 2652.25000 0.00038
1783 32.66407 3103.46515 2840.88989 0.00035
1784 32.67707 3174.52059 3080.25000 0.00032
1785 32.69007 2991.06546 2916.00000 0.00034
1786 32.70307 2707.35424 2570.48999 0.00039
1787 32.71607 2425.04673 2352.25000 0.00043
1788 32.72907 2273.31837 2246.76025 0.00045
1789 32.74207 2198.37010 2143.68994 0.00047
1790 32.75507 2120.96342 2079.35986 0.00048
1791 32.76807 2009.21245 1998.09009 0.00050
1792 32.78107 1834.47976 1722.25000 0.00058
1793 32.79407 1649.61742 1505.43994 0.00066
1794 32.80707 1496.98651 1428.83997 0.00070
1795 32.82007 1388.35823 1310.44006 0.00076
1796 32.83307 1331.87005 1232.00989 0.00081
1797 32.84607 1332.09532 1253.16016 0.00080
1798 32.85907 1379.74052 1332.25000 0.00075
1799 32.87207 1463.58734 1376.40991 0.00073
1800 32.88507 1555.42979 1451.60986 0.00069
1801 32.89807 1632.72791 1568.15991 0.00064
1802 32.91107 1641.82803 1584.03992 0.00063
1803 32.92407 1571.10867 1489.95984 0.00067
1804 32.93707 1482.91164 1391.28992 0.00072
1805 32.95007 1401.63608 1332.25000 0.00075
1806 32.96307 1355.44822 1296.00000 0.00077
1807 32.97607 1334.32734 1296.00000 0.00077
1808 32.98907 1311.15374 1267.35986 0.00079
1809 33.00207 1279.51927 1267.35986 0.00079
1810 33.01507 1233.42397 1190.25000 0.00084
1811 33.02807 1186.82402 1122.25000 0.00089
1812 33.04107 1153.60814 1082.41016 0.00092
1813 33.05407 1140.83185 1135.69006 0.00088
1814 33.06707 1151.75653 1149.21008 0.00087
1815 33.08007 1190.13802 1142.43994 0.00088
1816 33.09307 1255.80284 1225.00000 0.00082
1817 33.10607 1347.84326 1317.68994 0.00076
1818 33.11907 1438.08749 1369.00000 0.00073
1819 33.13207 1507.11659 1428.83997 0.00070
1820 33.14507 1523.58042 1474.56006 0.00068
1821 33.15807 1465.20958 1413.75989 0.00071
1822 33.17107 1397.66144 1332.25000 0.00075
1823 33.18407 1338.30457 1296.00000 0.00077
1824 33.19707 1306.15308 1253.16016 0.00080
1825 33.21007 1296.52333 1239.04004 0.00081
1826 33.22307 1284.48713 1310.44006 0.00076
1827 33.23607 1265.43742 1288.81006 0.00078
1828 33.24907 1235.43873 1211.03992 0.00083
1829 33.26207 1205.49135 1169.64001 0.00085
1830 33.27507 1188.20578 1176.48999 0.00085
1831 33.28807 1187.83450 1211.03992 0.00083
1832 33.30107 1208.28215 1239.04004 0.00081
1833 33.31407 1255.91026 1288.81006 0.00078
1834 33.32707 1332.82410 1428.83997 0.00070
1835 33.34007 1475.47149 1576.09009 0.00063
1836 33.35307 1697.09764 1789.28992 0.00056
1837 33.36607 2015.09902 2162.25000 0.00046
1838 33.37907 2437.73805 2550.25000 0.00039
1839 33.39207 2968.68904 3003.03979 0.00033
1840 33.40507 3445.79160 3457.43994 0.00029
1841 33.41807 3717.03382 3831.61011 0.00026
1842 33.43107 3722.84933 3794.55981 0.00026
1843 33.44407 3434.56535 3540.25000 0.00028
1844 33.45707 3105.50058 3158.44019 0.00032
1845 33.47007 2911.11182 2894.43994 0.00035
1846 33.48307 2817.38259 2830.23999 0.00035
1847 33.49607 2771.11932 2756.25000 0.00036
1848 33.50907 2668.98313 2631.68994 0.00038
1849 33.52207 2442.54867 2440.36011 0.00041
1850 33.53507 2167.96265 2134.44019 0.00047
1851 33.54807 1899.48158 1831.83997 0.00055
1852 33.56107 1673.86902 1560.25000 0.00064
1853 33.57407 1519.63058 1383.84009 0.00072
1854 33.58707 1401.07554 1246.08997 0.00080
1855 33.60007 1302.25105 1128.95984 0.00089
1856 33.61307 1221.60572 1095.60986 0.00091
1857 33.62607 1157.94216 1069.29004 0.00094
1858 33.63907 1107.45711 1004.89008 0.00100
1859 33.65207 1070.45679 992.25000 0.00101
1860 33.66507 1042.53413 1011.23993 0.00099
1861 33.67807 1021.85535 948.63995 0.00105
1862 33.69107 1007.09879 985.95996 0.00101
1863 33.70407 996.39089 912.04004 0.00110
1864 33.71707 988.39474 888.03998 0.00113
1865 33.73007 982.59061 948.63995 0.00105
1866 33.74307 978.92619 954.81000 0.00105
1867 33.75607 976.99370 870.25000 0.00115
1868 33.76907 976.63525 930.25000 0.00107
1869 33.78207 977.88042 936.36005 0.00107
1870 33.79507 981.30172 954.81000 0.00105
1871 33.80807 986.95489 948.63995 0.00105
1872 33.82107 995.12785 924.15997 0.00108
1873 33.83407 1006.25460 985.95996 0.00101
1874 33.84707 1023.66199 979.68994 0.00102
1875 33.86007 1048.97584 1036.84009 0.00096
1876 33.87307 1085.67228 1011.23993 0.00099
1877 33.88607 1137.99024 1062.75989 0.00094
1878 33.89907 1224.07588 1183.36011 0.00085
1879 33.91207 1359.81546 1310.44006 0.00076
1880 33.92507 1550.66205 1528.80994 0.00065
1881 33.93807 1798.84939 1823.29004 0.00055
1882 33.95107 2105.44160 2275.29004 0.00044
1883 33.96407 2377.56397 2601.00000 0.00038
1884 33.97707 2524.65620 2662.55981 0.00038
1885 33.99007 2516.07031 2714.40991 0.00037
1886 34.00307 2325.64548 2410.80981 0.00041
1887 34.01607 2105.48820 2162.25000 0.00046
1888 34.02907 1950.29325 1962.48999 0.00051
1889 34.04207 1859.24126 1883.56018 0.00053
1890 34.05507 1820.82775 1883.56018 0.00053
1891 34.06807 1770.91387 1814.75989 0.00055
1892 34.08107 1683.18864 1672.81018 0.00060
1893 34.09407 1574.26744 1513.21008 0.00066
1894 34.10707 1460.54061 1339.55994 0.00075
1895 34.12007 1376.93032 1253.16016 0.00080
1896 34.13307 1333.57278 1218.01013 0.00082
1897 34.14607 1308.59339 1253.16016 0.00080
1898 34.15907 1288.00227 1211.03992 0.00083
1899 34.17207 1260.59175 1190.25000 0.00084
1900 34.18507 1208.35812 1162.80994 0.00086
1901 34.19807 1157.58767 1089.00000 0.00092
1902 34.21107 1116.99824 1082.41016 0.00092
1903 34.22407 1089.93746 1082.41016 0.00092
1904 34.23707 1075.52979 1017.60999 0.00098
1905 34.25007 1060.52772 985.95996 0.00101
1906 34.26307 1041.31341 1004.89008 0.00100
1907 34.27607 1017.44512 954.81000 0.00105
1908 34.28907 991.25829 930.25000 0.00107
1909 34.30207 968.75397 924.15997 0.00108
1910 34.31507 950.50195 882.09003 0.00113
1911 34.32807 936.47337 870.25000 0.00115
1912 34.34107 926.54350 894.00995 0.00112
1913 34.35407 919.90312 900.00000 0.00111
1914 34.36707 914.90356 870.25000 0.00115
1915 34.38007 911.16266 894.00995 0.00112
1916 34.39307 908.39704 900.00000 0.00111
1917 34.40607 906.48164 876.16003 0.00114
1918 34.41907 905.04627 846.81000 0.00118
1919 34.43207 904.07581 852.64001 0.00117
1920 34.44507 903.54321 852.64001 0.00117
1921 34.45807 903.45450 841.00000 0.00119
1922 34.47107 903.71608 846.81000 0.00118
1923 34.48407 904.33571 841.00000 0.00119
1924 34.49707 905.44688 835.20996 0.00120
1925 34.51007 907.03080 876.16003 0.00114
1926 34.52307 909.08627 882.09003 0.00113
1927 34.53607 911.66182 852.64001 0.00117
1928 34.54907 915.03172 894.00995 0.00112
1929 34.56207 919.36651 918.08997 0.00109
1930 34.57507 924.74533 912.04004 0.00110
1931 34.58807 931.38027 918.08997 0.00109
1932 34.60107 939.67448 924.15997 0.00108
1933 34.61407 951.09146 918.08997 0.00109
1934 34.62707 966.21270 918.08997 0.00109
1935 34.64007 986.63797 918.08997 0.00109
1936 34.65307 1014.41869 961.00000 0.00104
1937 34.66607 1058.01153 1024.00000 0.00098
1938 34.67907 1127.12344 1062.75989 0.00094
1939 34.69207 1229.89383 1176.48999 0.00085
1940 34.70507 1374.62079 1339.55994 0.00075
1941 34.71807 1574.73996 1505.43994 0.00066
1942 34.73107 1826.38998 1789.28992 0.00056
1943 34.74407 2058.17487 2034.00989 0.00049
1944 34.75707 2213.67513 2088.48999 0.00048
1945 34.77007 2241.67338 2125.20996 0.00047
1946 34.78307 2085.61699 1962.48999 0.00051
1947 34.79607 1904.39247 1814.75989 0.00055
1948 34.80907 1756.94343 1764.00000 0.00057
1949 34.82207 1665.56128 1624.08997 0.00062
1950 34.83507 1629.29785 1560.25000 0.00064
1951 34.84807 1592.80505 1544.48999 0.00065
1952 34.86107 1525.70188 1451.60986 0.00069
1953 34.87407 1429.81524 1296.00000 0.00077
1954 34.88707 1313.75388 1190.25000 0.00084
1955 34.90007 1207.45228 1135.69006 0.00088
1956 34.91307 1123.06728 1056.25000 0.00095
1957 34.92607 1058.30395 1011.23993 0.00099
1958 34.93907 1011.29888 930.25000 0.00107
1959 34.95207 979.80615 948.63995 0.00105
1960 34.96507 958.85685 924.15997 0.00108
1961 34.97807 943.31114 829.43994 0.00121
1962 34.99107 931.69971 876.16003 0.00114
1963 35.00407 922.93601 841.00000 0.00119
1964 35.01707 916.58852 829.43994 0.00121
1965 35.03007 911.53406 835.20996 0.00120
1966 35.04307 907.56373 870.25000 0.00115
1967 35.05607 904.49891 846.81000 0.00118
1968 35.06907 902.33554 876.16003 0.00114
1969 35.08207 901.02952 864.35999 0.00116
1970 35.09507 900.40021 870.25000 0.00115
1971 35.10807 900.44688 894.00995 0.00112
1972 35.12107 901.25788 864.35999 0.00116
1973 35.13407 903.32590 829.43994 0.00121
1974 35.14707 906.65909 876.16003 0.00114
1975 35.16007 911.70086 882.09003 0.00113
1976 35.17307 918.96634 835.20996 0.00120
1977 35.18607 931.45890 894.00995 0.00112
1978 35.19907 951.19292 906.01001 0.00110
1979 35.21207 980.48583 936.36005 0.00107
1980 35.22507 1021.72746 998.56000 0.00100
1981 35.23807 1082.24327 1069.29004 0.00094
1982 35.25107 1156.39654 1176.48999 0.00085
1983 35.26407 1228.34892 1183.36011 0.00085
1984 35.27707 1284.54621 1211.03992 0.00083
1985 35.29007 1297.28975 1267.35986 0.00079
1986 35.30307 1256.87182 1274.49011 0.00078
1987 35.31607 1203.86262 1197.15991 0.00084
1988 35.32907 1153.49394 1128.95984 0.00089
1989 35.34207 1121.63303 1089.00000 0.00092
1990 35.35507 1110.12854 1062.75989 0.00094
1991 35.36807 1099.51349 1069.29004 0.00094
1992 35.38107 1083.84212 1011.23993 0.00099
1993 35.39407 1058.12563 1049.76013 0.00095
1994 35.40707 1023.27001 954.81000 0.00105
1995 35.42007 990.82212 930.25000 0.00107
1996 35.43307 963.02808 930.25000 0.00107
1997 35.44607 941.34912 912.04004 0.00110
1998 35.45907 927.11877 906.01001 0.00110
1999 35.47207 917.68940 894.00995 0.00112
2000 35.48507 911.30595 900.00000 0.00111
2001 35.49807 907.30369 876.16003 0.00114
2002 35.51107 905.20760 852.64001 0.00117
2003 35.52407 904.45239 841.00000 0.00119
2004 35.53707 904.52101 846.81000 0.00118
2005 35.55007 905.33777 858.48993 0.00116
2006 35.56307 906.84892 841.00000 0.00119
2007 35.57607 909.29179 858.48993 0.00116
2008 35.58907 912.52880 906.01001 0.00110
2009 35.60207 916.63014 924.15997 0.00108
2010 35.61507 921.69720 912.04004 0.00110
2011 35.62807 928.07510 930.25000 0.00107
2012 35.64107 936.21601 918.08997 0.00109
2013 35.65407 946.30458 906.01001 0.00110
2014 35.66707 958.85861 942.49005 0.00106
2015 35.68007 974.58520 979.68994 0.00102
2016 35.69307 997.23205 985.95996 0.00101
2017 35.70607 1028.52620 1011.23993 0.00099
2018 35.71907 1072.71690 1082.41016 0.00092
2019 35.73207 1135.00251 1122.25000 0.00089
2020 35.74507 1234.82112 1232.00989 0.00081
2021 35.75807 1390.32301 1444.00000 0.00069
2022 35.77107 1605.53764 1705.68994 0.00059
2023 35.78407 1879.55012 1971.36011 0.00051
2024 35.79707 2206.27409 2256.25000 0.00044
2025 35.81007 2487.86549 2500.00000 0.00040
2026 35.82307 2623.93078 2641.96021 0.00038
2027 35.83607 2592.78972 2621.44019 0.00038
2028 35.84907 2394.31385 2480.04004 0.00040
2029 35.86207 2151.68105 2275.29004 0.00044
2030 35.87507 1985.56390 2043.04004 0.00049
2031 35.88807 1887.32740 1927.21008 0.00052
2032 35.90107 1841.15051 1840.41016 0.00054
2033 35.91407 1803.23533 1789.28992 0.00056
2034 35.92707 1714.65660 1764.00000 0.00057
2035 35.94007 1590.84405 1616.04004 0.00062
2036 35.95307 1448.00220 1413.75989 0.00071
2037 35.96607 1308.24652 1239.04004 0.00081
2038 35.97907 1201.53238 1128.95984 0.00089
2039 35.99207 1119.61044 1017.60999 0.00098
2040 36.00507 1058.95343 942.49005 0.00106
2041 36.01807 1015.85672 954.81000 0.00105
2042 36.03107 987.75207 924.15997 0.00108
2043 36.04407 967.83061 882.09003 0.00113
2044 36.05707 952.90149 924.15997 0.00108
2045 36.07007 941.74805 954.81000 0.00105
2046 36.08307 933.63196 924.15997 0.00108
2047 36.09607 928.24631 852.64001 0.00117
2048 36.10907 925.19473 882.09003 0.00113
2049 36.12207 924.52908 906.01001 0.00110
2050 36.13507 926.33502 900.00000 0.00111
2051 36.14807 930.99533 882.09003 0.00113
2052 36.16107 938.20908 864.35999 0.00116
2053 36.17407 945.04172 912.04004 0.00110
2054 36.18707 949.46960 948.63995 0.00105
2055 36.20007 949.59490 973.44006 0.00103
2056 36.21307 942.83314 942.49005 0.00106
2057 36.22607 935.32705 985.95996 0.00101
2058 36.23907 929.03042 882.09003 0.00113
2059 36.25207 925.15216 930.25000 0.00107
2060 36.26507 924.14345 906.01001 0.00110
2061 36.27807 923.67918 894.00995 0.00112
2062 36.29107 922.66411 900.00000 0.00111
2063 36.30407 920.79207 882.09003 0.00113
2064 36.31707 918.08187 870.25000 0.00115
2065 36.33007 915.90339 900.00000 0.00111
2066 36.34307 914.69796 900.00000 0.00111
2067 36.35607 914.59538 894.00995 0.00112
2068 36.36907 915.71286 948.63995 0.00105
2069 36.38207 918.26592 894.00995 0.00112
2070 36.39507 921.81326 930.25000 0.00107
2071 36.40807 926.35815 900.00000 0.00111
2072 36.42107 932.04335 918.08997 0.00109
2073 36.43407 939.47536 948.63995 0.00105
2074 36.44707 948.58241 918.08997 0.00109
2075 36.46007 959.71355 942.49005 0.00106
2076 36.47307 973.39738 985.95996 0.00101
2077 36.48607 992.01520 1036.84009 0.00096
2078 36.49907 1017.17450 1011.23993 0.00099
2079 36.51207 1051.41459 1024.00000 0.00098
2080 36.52507 1098.17093 1075.83997 0.00093
2081 36.53807 1172.04734 1204.09009 0.00083
2082 36.55107 1282.28554 1310.44006 0.00076
2083 36.56407 1431.78708 1451.60986 0.00069
2084 36.57707 1624.26016 1713.96008 0.00058
2085 36.59007 1861.21452 1900.95984 0.00053
2086 36.60307 2077.21444 2218.40991 0.00045
2087 36.61607 2222.64392 2352.25000 0.00043
2088 36.62907 2279.87485 2352.25000 0.00043
2089 36.64207 2211.95229 2284.83984 0.00044
2090 36.65507 2146.77152 2190.23999 0.00046
2091 36.66807 2144.39393 2125.20996 0.00047
2092 36.68107 2253.28375 2275.29004 0.00044
2093 36.69407 2450.37420 2480.04004 0.00040
2094 36.70707 2654.62089 2693.61011 0.00037
2095 36.72007 2809.03076 2905.21021 0.00034
2096 36.73307 2778.22525 2937.64014 0.00034
2097 36.74607 2586.67685 2590.81006 0.00039
2098 36.75907 2331.41465 2332.88989 0.00043
2099 36.77207 2072.64556 2097.63989 0.00048
2100 36.78507 1900.65622 1892.25000 0.00053
2101 36.79807 1798.45641 1780.84009 0.00056
2102 36.81107 1733.79642 1713.96008 0.00058
2103 36.82407 1678.46400 1672.81018 0.00060
2104 36.83707 1589.88187 1584.03992 0.00063
2105 36.85007 1479.60198 1406.25000 0.00071
2106 36.86307 1365.97753 1296.00000 0.00077
2107 36.87607 1259.06595 1183.36011 0.00085
2108 36.88907 1177.04745 1102.23999 0.00091
2109 36.90207 1117.08852 1108.88989 0.00090
2110 36.91507 1072.60388 1069.29004 0.00094
2111 36.92807 1039.94594 1036.84009 0.00096
2112 36.94107 1016.78905 1011.23993 0.00099
2113 36.95407 996.65075 1004.89008 0.00100
2114 36.96707 980.01360 1004.89008 0.00100
2115 36.98007 966.67595 992.25000 0.00101
2116 36.99307 956.78864 942.49005 0.00106
2117 37.00607 949.64802 912.04004 0.00110
2118 37.01907 943.97014 942.49005 0.00106
2119 37.03207 938.90387 936.36005 0.00107
2120 37.04507 934.27167 894.00995 0.00112
2121 37.05807 929.83022 973.44006 0.00103
2122 37.07107 925.86661 954.81000 0.00105
2123 37.08407 922.65242 882.09003 0.00113
2124 37.09707 920.26046 894.00995 0.00112
2125 37.11007 918.65007 882.09003 0.00113
2126 37.12307 917.76357 888.03998 0.00113
2127 37.13607 917.44066 918.08997 0.00109
2128 37.14907 917.62654 961.00000 0.00104
2129 37.16207 918.25246 954.81000 0.00105
2130 37.17507 919.30932 936.36005 0.00107
2131 37.18807 920.75272 906.01001 0.00110
2132 37.20107 922.60306 894.00995 0.00112
2133 37.21407 924.88259 924.15997 0.00108
2134 37.22707 927.62491 918.08997 0.00109
2135 37.24007 930.87310 942.49005 0.00106
2136 37.25307 934.67833 924.15997 0.00108
2137 37.26607 939.15884 912.04004 0.00110
2138 37.27907 944.39590 967.21002 0.00103
2139 37.29207 950.57042 973.44006 0.00103
2140 37.30507 957.78128 948.63995 0.00105
2141 37.31807 966.55953 985.95996 0.00101
2142 37.33107 977.20180 1017.60999 0.00098
2143 37.34407 990.74053 1011.23993 0.00099
2144 37.35707 1007.88509 1030.40991 0.00097
2145 37.37007 1031.39596 1036.84009 0.00096
2146 37.38307 1063.80341 1030.40991 0.00097
2147 37.39607 1112.21013 1142.43994 0.00088
2148 37.40907 1180.51904 1218.01013 0.00082
2149 37.42207 1278.04254 1332.25000 0.00075
2150 37.43507 1409.40112 1482.25000 0.00067
2151 37.44807 1566.94923 1672.81018 0.00060
2152 37.46107 1723.05741 1797.76013 0.00056
2153 37.47407 1844.91654 1892.25000 0.00053
2154 37.48707 1877.99893 1874.88989 0.00053
2155 37.50007 1822.60708 1866.24011 0.00054
2156 37.51307 1725.01221 1722.25000 0.00058
2157 37.52607 1626.12078 1640.25000 0.00061
2158 37.53907 1569.12204 1608.00989 0.00062
2159 37.55207 1548.42310 1608.00989 0.00062
2160 37.56507 1546.15785 1624.08997 0.00062
2161 37.57807 1544.10768 1616.04004 0.00062
2162 37.59107 1523.93467 1536.64001 0.00065
2163 37.60407 1488.72349 1489.95984 0.00067
2164 37.61707 1452.52159 1466.88989 0.00068
2165 37.63007 1427.49011 1354.23999 0.00074
2166 37.64307 1424.47024 1413.75989 0.00071
2167 37.65607 1454.21159 1436.41016 0.00070
2168 37.66907 1526.26554 1576.09009 0.00063
2169 37.68207 1644.54538 1780.84009 0.00056
2170 37.69507 1816.07197 1962.48999 0.00051
2171 37.70807 2060.36791 2134.44019 0.00047
2172 37.72107 2362.89948 2430.48999 0.00041
2173 37.73407 2670.03115 2714.40991 0.00037
2174 37.74707 2949.93294 3080.25000 0.00032
2175 37.76007 3147.76065 3249.00000 0.00031
2176 37.77307 3234.70506 3340.83984 0.00030
2177 37.78607 3358.30951 3469.21021 0.00029
2178 37.79907 3592.60592 3612.00977 0.00028
2179 37.81207 4000.37421 4032.25000 0.00025
2180 37.82507 4509.72191 4651.23975 0.00021
2181 37.83807 5012.10995 5055.20996 0.00020
2182 37.85107 5389.37905 5520.49023 0.00018
2183 37.86407 5530.77225 5595.04053 0.00018
2184 37.87707 5594.98155 5685.16016 0.00018
2185 37.89007 5742.66934 5565.15967 0.00018
2186 37.90307 6002.06276 5836.96045 0.00017
2187 37.91607 6270.51191 6037.28955 0.00017
2188 37.92907 6462.23179 6320.25000 0.00016
2189 37.94207 6394.41512 6241.00000 0.00016
2190 37.95507 6102.98775 6037.28955 0.00017
2191 37.96807 5763.90026 5565.15967 0.00018
2192 37.98107 5483.56410 5402.25000 0.00019
2193 37.99407 5396.29095 5097.96045 0.00020
2194 38.00707 5410.26135 5184.00000 0.00019
2195 38.02007 5380.36997 5227.29053 0.00019
2196 38.03307 5250.76748 5126.55957 0.00020
2197 38.04607 4964.61991 4956.16016 0.00020
2198 38.05907 4595.36107 4733.44043 0.00021
2199 38.07207 4281.79599 4462.24023 0.00022
2200 38.08507 4022.32356 4212.01025 0.00024
2201 38.09807 3805.66821 3969.00000 0.00025
2202 38.11107 3608.76393 3856.40991 0.00026
2203 38.12407 3393.86329 3612.00977 0.00028
2204 38.13707 3159.25846 3352.41016 0.00030
2205 38.15007 2923.04203 3003.03979 0.00033
2206 38.16307 2701.50397 2830.23999 0.00035
2207 38.17607 2507.61165 2641.96021 0.00038
2208 38.18907 2335.81732 2480.04004 0.00040
2209 38.20207 2177.10049 2323.23999 0.00043
2210 38.21507 2020.80776 2209.00000 0.00045
2211 38.22807 1877.83785 2016.01013 0.00050
2212 38.24107 1747.54630 1857.60986 0.00054
2213 38.25407 1630.72478 1697.44006 0.00059
2214 38.26707 1533.80947 1544.48999 0.00065
2215 38.28007 1453.75836 1474.56006 0.00068
2216 38.29307 1387.81946 1444.00000 0.00069
2217 38.30607 1334.07439 1406.25000 0.00071
2218 38.31907 1292.34013 1317.68994 0.00076
2219 38.33207 1260.21128 1296.00000 0.00077
2220 38.34507 1235.63164 1310.44006 0.00076
2221 38.35807 1218.84576 1239.04004 0.00081
2222 38.37107 1210.78486 1156.00000 0.00087
2223 38.38407 1212.39956 1183.36011 0.00085
2224 38.39707 1224.65650 1232.00989 0.00081
2225 38.41007 1252.98830 1253.16016 0.00080
2226 38.42307 1310.25528 1317.68994 0.00076
2227 38.43607 1400.95158 1459.24011 0.00069
2228 38.44907 1529.63722 1656.49011 0.00060
2229 38.46207 1703.41839 1866.24011 0.00054
2230 38.47507 1918.47872 2097.63989 0.00048
2231 38.48807 2112.20008 2275.29004 0.00044
2232 38.50107 2242.44885 2420.64014 0.00041
2233 38.51407 2270.20179 2490.01025 0.00040
2234 38.52707 2140.25851 2304.00000 0.00043
2235 38.54007 1982.55557 2088.48999 0.00048
2236 38.55307 1842.16575 1953.64001 0.00051
2237 38.56607 1747.26817 1831.83997 0.00055
2238 38.57907 1715.54755 1857.60986 0.00054
2239 38.59207 1705.70817 1814.75989 0.00055
2240 38.60507 1690.46041 1806.25000 0.00055
2241 38.61807 1660.38705 1797.76013 0.00056
2242 38.63107 1610.96617 1672.81018 0.00060
2243 38.64407 1567.68948 1600.00000 0.00063
2244 38.65707 1555.56471 1560.25000 0.00064
2245 38.67007 1591.19375 1592.01013 0.00063
2246 38.68307 1695.88303 1689.20984 0.00059
2247 38.69607 1852.20624 1883.56018 0.00053
2248 38.70907 2033.68366 2061.16016 0.00049
2249 38.72207 2209.05469 2180.89014 0.00046
2250 38.73507 2266.49762 2237.29004 0.00045
2251 38.74807 2224.78193 2246.76025 0.00045
2252 38.76107 2103.36321 2088.48999 0.00048
2253 38.77407 1933.22368 1883.56018 0.00053
2254 38.78707 1805.80520 1780.84009 0.00056
2255 38.80007 1720.60616 1713.96008 0.00058
2256 38.81307 1669.52680 1705.68994 0.00059
2257 38.82607 1641.95424 1705.68994 0.00059
2258 38.83907 1597.08382 1624.08997 0.00062
2259 38.85207 1526.37848 1482.25000 0.00067
2260 38.86507 1439.51038 1428.83997 0.00070
2261 38.87807 1340.48157 1369.00000 0.00073
2262 38.89107 1250.41331 1190.25000 0.00084
2263 38.90407 1176.77999 1122.25000 0.00089
2264 38.91707 1117.70279 1089.00000 0.00092
2265 38.93007 1074.22992 1043.28992 0.00096
2266 38.94307 1044.10278 1004.89008 0.00100
2267 38.95607 1023.68652 992.25000 0.00101
2268 38.96907 1009.51113 954.81000 0.00105
2269 38.98207 1000.69860 979.68994 0.00102
2270 38.99507 996.34359 979.68994 0.00102
2271 39.00807 996.31517 948.63995 0.00105
2272 39.02107 1000.11149 998.56000 0.00100
2273 39.03407 1007.96776 1011.23993 0.00099
2274 39.04707 1020.37593 1095.60986 0.00091
2275 39.06007 1036.70627 1011.23993 0.00099
2276 39.07307 1053.30171 1043.28992 0.00096
2277 39.08607 1067.52264 1108.88989 0.00090
2278 39.09907 1076.95520 985.95996 0.00101
2279 39.11207 1078.10468 1062.75989 0.00094
2280 39.12507 1080.13043 1043.28992 0.00096
2281 39.13807 1086.25378 1069.29004 0.00094
2282 39.15107 1099.61420 1075.83997 0.00093
2283 39.16407 1122.18422 1135.69006 0.00088
2284 39.17707 1155.63042 1239.04004 0.00081
2285 39.19007 1203.43946 1246.08997 0.00080
2286 39.20307 1270.25710 1310.44006 0.00076
2287 39.21607 1361.45378 1451.60986 0.00069
2288 39.22907 1490.43886 1521.00000 0.00066
2289 39.24207 1673.64735 1730.55981 0.00058
2290 39.25507 1892.25509 1866.24011 0.00054
2291 39.26807 2128.59229 2171.55981 0.00046
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5635 82.74007 1066.74359 1082.41016 0.00092
5636 82.75307 1069.53517 1075.83997 0.00093
5637 82.76607 1069.98037 1069.29004 0.00094
5638 82.77907 1068.27941 1069.29004 0.00094
5639 82.79207 1064.55722 1069.29004 0.00094
5640 82.80507 1058.89795 1049.76013 0.00095
5641 82.81807 1052.07088 1043.28992 0.00096
5642 82.83107 1045.10637 1030.40991 0.00097
5643 82.84407 1038.39582 1043.28992 0.00096
5644 82.85707 1032.27581 1043.28992 0.00096
5645 82.87007 1027.37104 1043.28992 0.00096
5646 82.88307 1023.57472 1030.40991 0.00097
5647 82.89607 1020.89227 1043.28992 0.00096
5648 82.90907 1019.34740 1069.29004 0.00094
5649 82.92207 1019.13628 1062.75989 0.00094
5650 82.93507 1020.09898 1043.28992 0.00096
5651 82.94807 1022.00567 1030.40991 0.00097
5652 82.96107 1024.83741 1030.40991 0.00097
5653 82.97407 1028.51359 1030.40991 0.00097
5654 82.98707 1032.88113 1036.84009 0.00096
5655 83.00007 1037.66760 1043.28992 0.00096
5656 83.01307 1042.87485 1043.28992 0.00096
5657 83.02607 1048.40078 1036.84009 0.00096
5658 83.03907 1053.98181 1049.76013 0.00095
5659 83.05207 1059.63453 1069.29004 0.00094
5660 83.06507 1065.40852 1075.83997 0.00093
5661 83.07807 1071.17056 1075.83997 0.00093
5662 83.09107 1076.27011 1089.00000 0.00092
5663 83.10407 1080.55576 1122.25000 0.00089
5664 83.11707 1084.10367 1122.25000 0.00089
5665 83.13007 1086.48039 1102.23999 0.00091
5666 83.14307 1087.53664 1082.41016 0.00092
5667 83.15607 1087.61978 1056.25000 0.00095
5668 83.16907 1086.84202 1122.25000 0.00089
5669 83.18207 1084.64284 1102.23999 0.00091
5670 83.19507 1082.13319 1089.00000 0.00092
5671 83.20807 1079.76225 1095.60986 0.00091
5672 83.22107 1077.43862 1075.83997 0.00093
5673 83.23407 1075.55165 1075.83997 0.00093
5674 83.24707 1074.66189 1095.60986 0.00091
5675 83.26007 1074.80611 1108.88989 0.00090
5676 83.27307 1075.59237 1062.75989 0.00094
5677 83.28607 1076.94107 1017.60999 0.00098
5678 83.29907 1078.28426 1043.28992 0.00096
5679 83.31207 1078.82695 1082.41016 0.00092
5680 83.32507 1078.70043 1069.29004 0.00094
5681 83.33807 1077.90917 1043.28992 0.00096
5682 83.35107 1076.34377 1102.23999 0.00091
5683 83.36407 1074.10877 1069.29004 0.00094
5684 83.37707 1071.85438 1075.83997 0.00093
5685 83.39007 1069.74056 1069.29004 0.00094
5686 83.40307 1067.65735 1036.84009 0.00096
5687 83.41607 1065.94477 1089.00000 0.00092
5688 83.42907 1064.38510 1102.23999 0.00091
5689 83.44207 1062.74404 1062.75989 0.00094
5690 83.45507 1060.87317 1049.76013 0.00095
5691 83.46807 1059.04865 1102.23999 0.00091
5692 83.48107 1056.97709 1043.28992 0.00096
5693 83.49407 1054.55366 1089.00000 0.00092
5694 83.50707 1052.05499 1095.60986 0.00091
5695 83.52007 1049.48534 1062.75989 0.00094
5696 83.53307 1046.57287 1011.23993 0.00099
5697 83.54607 1043.51250 1036.84009 0.00096
5698 83.55907 1040.35740 1049.76013 0.00095
5699 83.57207 1037.01345 1004.89008 0.00100
5700 83.58507 1033.49768 1011.23993 0.00099
5701 83.59807 1030.33753 967.21002 0.00103
5702 83.61107 1027.61743 985.95996 0.00101
5703 83.62407 1025.41370 1089.00000 0.00092
5704 83.63707 1023.89397 979.68994 0.00102
5705 83.65007 1023.18098 1011.23993 0.00099
5706 83.66307 1023.23916 1004.89008 0.00100
5707 83.67607 1024.03411 1056.25000 0.00095
5708 83.68907 1025.49864 1036.84009 0.00096
5709 83.70207 1027.38309 1056.25000 0.00095
5710 83.71507 1029.36384 1024.00000 0.00098
5711 83.72807 1031.45122 985.95996 0.00101
5712 83.74107 1033.63768 1036.84009 0.00096
5713 83.75407 1035.82435 1069.29004 0.00094
5714 83.76707 1038.05053 1004.89008 0.00100
5715 83.78007 1040.62202 954.81000 0.00105
5716 83.79307 1043.63063 1062.75989 0.00094
5717 83.80607 1046.92334 1075.83997 0.00093
5718 83.81907 1050.45074 1036.84009 0.00096
5719 83.83207 1053.98858 1036.84009 0.00096
5720 83.84507 1056.70794 1049.76013 0.00095
5721 83.85807 1058.52202 992.25000 0.00101
5722 83.87107 1059.37989 1082.41016 0.00092
5723 83.88407 1059.15938 1082.41016 0.00092
5724 83.89707 1057.59117 1095.60986 0.00091
5725 83.91007 1055.73784 1036.84009 0.00096
5726 83.92307 1053.70692 1056.25000 0.00095
5727 83.93607 1051.63512 1075.83997 0.00093
5728 83.94907 1049.85584 998.56000 0.00100
5729 83.96207 1048.39854 1024.00000 0.00098
5730 83.97507 1046.96442 1011.23993 0.00099
5731 83.98807 1045.70803 1069.29004 0.00094
5732 84.00107 1044.77034 1062.75989 0.00094
5733 84.01407 1044.16130 1049.76013 0.00095
5734 84.02707 1043.83141 1049.76013 0.00095
5735 84.04007 1043.95411 1011.23993 0.00099
5736 84.05307 1044.56157 1043.28992 0.00096
5737 84.06607 1045.59192 1043.28992 0.00096
5738 84.07907 1046.87040 1062.75989 0.00094
5739 84.09207 1048.33795 1069.29004 0.00094
5740 84.10507 1049.70105 1036.84009 0.00096
5741 84.11807 1050.27761 1036.84009 0.00096
5742 84.13107 1050.18788 1017.60999 0.00098
5743 84.14407 1049.48226 1030.40991 0.00097
5744 84.15707 1047.92016 1056.25000 0.00095
5745 84.17007 1045.59293 1056.25000 0.00095
5746 84.18307 1042.88079 1043.28992 0.00096
5747 84.19607 1039.84771 1024.00000 0.00098
5748 84.20907 1036.40179 1017.60999 0.00098
5749 84.22207 1033.04506 1062.75989 0.00094
5750 84.23507 1029.93419 1056.25000 0.00095
5751 84.24807 1027.01626 1004.89008 0.00100
5752 84.26107 1024.43077 1024.00000 0.00098
5753 84.27407 1022.51442 1024.00000 0.00098
5754 84.28707 1021.40400 985.95996 0.00101
5755 84.30007 1021.02948 1004.89008 0.00100
5756 84.31307 1021.52749 1036.84009 0.00096
5757 84.32607 1022.96333 1062.75989 0.00094
5758 84.33907 1025.32661 1043.28992 0.00096
5759 84.35207 1028.46414 998.56000 0.00100
5760 84.36507 1032.27848 1004.89008 0.00100
5761 84.37807 1036.59559 1043.28992 0.00096
5762 84.39107 1040.85615 1082.41016 0.00092
5763 84.40407 1045.00071 1069.29004 0.00094
5764 84.41707 1048.76889 1062.75989 0.00094
5765 84.43007 1051.87141 1043.28992 0.00096
5766 84.44307 1053.68873 1056.25000 0.00095
5767 84.45607 1055.02280 1089.00000 0.00092
5768 84.46907 1055.92571 1095.60986 0.00091
5769 84.48207 1056.31922 1082.41016 0.00092
5770 84.49507 1056.40116 1089.00000 0.00092
5771 84.50807 1056.33052 1122.25000 0.00089
5772 84.52107 1055.50696 1082.41016 0.00092
5773 84.53407 1054.02678 1095.60986 0.00091
5774 84.54707 1052.07356 1062.75989 0.00094
5775 84.56007 1049.63441 1082.41016 0.00092
5776 84.57307 1046.53192 1069.29004 0.00094
5777 84.58607 1043.65814 1089.00000 0.00092
5778 84.59907 1041.42583 1095.60986 0.00091
5779 84.61207 1039.98870 1049.76013 0.00095
5780 84.62507 1039.57855 1049.76013 0.00095
5781 84.63807 1040.53552 1049.76013 0.00095
5782 84.65107 1042.86095 1043.28992 0.00096
5783 84.66407 1046.37511 1049.76013 0.00095
5784 84.67707 1051.11340 1075.83997 0.00093
5785 84.69007 1057.24243 1024.00000 0.00098
5786 84.70307 1064.61233 1075.83997 0.00093
5787 84.71607 1072.83150 1142.43994 0.00088
5788 84.72907 1081.79763 1089.00000 0.00092
5789 84.74207 1091.22562 1128.95984 0.00089
5790 84.75507 1100.54643 1122.25000 0.00089
5791 84.76807 1109.10567 1135.69006 0.00088
5792 84.78107 1116.33051 1142.43994 0.00088
5793 84.79407 1121.59015 1108.88989 0.00090
5794 84.80707 1123.68029 1156.00000 0.00087
5795 84.82007 1123.41696 1082.41016 0.00092
5796 84.83307 1121.36196 1135.69006 0.00088
5797 84.84607 1118.02729 1246.08997 0.00080
5798 84.85907 1113.99256 1108.88989 0.00090
5799 84.87207 1110.81963 1095.60986 0.00091
5800 84.88507 1108.90574 1135.69006 0.00088
5801 84.89807 1108.38763 1069.29004 0.00094
5802 84.91107 1109.52159 1156.00000 0.00087
5803 84.92407 1112.57418 1082.41016 0.00092
5804 84.93707 1116.55927 1135.69006 0.00088
5805 84.95007 1120.94225 1115.56006 0.00090
5806 84.96307 1125.23562 1095.60986 0.00091
5807 84.97607 1128.69902 1089.00000 0.00092
5808 84.98907 1129.44666 1128.95984 0.00089

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             587
_reflns_limit_h_min              0 #All of these - see table below
_reflns_limit_h_max              5
_reflns_limit_k_min              -6
_reflns_limit_k_max              6
_reflns_limit_l_min              -14
_reflns_limit_l_max              15
_reflns_d_resolution_high        1.13527
_reflns_d_resolution_low         8.77697
# 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--#
